For BMRB entry 17569: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 5.094 -0.707 RESID 156 (A): CA 52.445 52.445 52.909 -0.464 RESID 156 (A): CB 19.256 19.256 19.433 -0.177 RESID 157 (M): HA 4.476 4.476 4.868 -0.392 RESID 157 (M): CA 55.401 55.401 54.410 0.991 RESID 158 (A): N 124.828 124.828 124.032 0.796 RESID 158 (A): HA 4.314 4.314 4.589 -0.275 RESID 158 (A): CA 52.511 52.511 51.918 0.593 RESID 158 (A): CB 19.001 19.001 20.090 -1.089 RESID 158 (A): H 8.382 8.382 8.285 0.097 RESID 159 (D): N 119.418 119.418 124.373 -4.955 RESID 159 (D): HA 4.590 4.590 4.761 -0.171 RESID 159 (D): CA 54.136 54.136 54.159 -0.023 RESID 159 (D): CB 41.015 41.015 40.846 0.169 RESID 159 (D): H 8.312 8.312 8.514 -0.202 RESID 160 (K): N 121.604 121.604 120.649 0.955 RESID 160 (K): HA 4.343 4.343 4.698 -0.355 RESID 160 (K): H 8.274 8.274 8.409 -0.135 RESID 161 (R): N 121.611 121.611 122.119 -0.508 RESID 161 (R): HA 4.327 4.327 4.563 -0.236 RESID 161 (R): H 8.430 8.430 8.752 -0.322 RESID 162 (G): N 109.606 109.606 109.334 0.272 RESID 162 (G): CA 45.047 45.047 44.596 0.451 RESID 162 (G): H 8.473 8.473 7.947 0.526 RESID 163 (D): N 120.187 120.187 119.799 0.388 RESID 163 (D): HA 4.649 4.649 4.869 -0.220 RESID 163 (D): CA 54.151 54.151 54.454 -0.303 RESID 163 (D): H 8.296 8.296 8.272 0.024 RESID 164 (G): N 108.816 108.816 108.660 0.156 RESID 164 (G): CA 45.367 45.367 45.121 0.246 RESID 164 (G): H 8.458 8.458 8.085 0.373 RESID 165 (L): N 121.195 121.195 122.068 -0.873 RESID 165 (L): HA 4.316 4.316 4.696 -0.380 RESID 165 (L): CA 55.000 55.000 55.573 -0.573 RESID 165 (L): CB 41.932 41.932 43.033 -1.101 RESID 165 (L): H 8.137 8.137 7.800 0.337 RESID 166 (H): N 119.387 119.387 121.393 -2.006 RESID 166 (H): HA 4.655 4.655 4.977 -0.322 RESID 166 (H): CA 56.269 56.269 55.305 0.964 RESID 166 (H): CB 30.697 30.697 31.837 -1.140 RESID 166 (H): H 8.270 8.270 8.211 0.059 RESID 167 (G): N 109.899 109.899 109.602 0.297 RESID 167 (G): CA 45.105 45.105 45.216 -0.111 RESID 167 (G): H 8.276 8.276 8.491 -0.215 RESID 168 (I): N 119.597 119.597 121.477 -1.880 RESID 168 (I): HA 4.323 4.323 4.225 0.098 RESID 168 (I): CA 60.600 60.600 60.630 -0.030 RESID 168 (I): CB 38.950 38.950 40.762 -1.812 RESID 168 (I): H 7.962 7.962 8.040 -0.078 RESID 169 (V): N 127.578 127.578 129.016 -1.438 RESID 169 (V): HA 4.280 4.280 4.107 0.173 RESID 169 (V): CA 61.317 61.317 61.894 -0.577 RESID 169 (V): CB 33.402 33.402 31.303 2.099 RESID 169 (V): H 9.011 9.011 8.469 0.542 RESID 170 (S): N 118.596 118.596 121.293 -2.697 RESID 170 (S): HA 5.140 5.140 4.910 0.230 RESID 170 (S): CA 55.985 55.985 56.529 -0.543 RESID 170 (S): CB 65.261 65.261 65.111 0.150 RESID 170 (S): H 8.242 8.242 7.884 0.358 RESID 171 (C): N 123.783 123.783 124.104 -0.321 RESID 171 (C): HA 4.181 4.181 4.216 -0.035 RESID 171 (C): CA 59.844 59.844 60.620 -0.776 RESID 171 (C): CB 31.373 31.373 28.788 2.584 RESID 171 (C): H 8.894 8.894 8.468 0.426 RESID 172 (T): N 121.703 121.703 117.594 4.109 RESID 172 (T): HA 4.386 4.386 4.121 0.265 RESID 172 (T): CA 64.667 64.667 64.063 0.604 RESID 172 (T): CB 69.498 69.498 68.663 0.835 RESID 172 (T): H 8.788 8.788 8.312 0.476 RESID 173 (A): N 131.364 131.364 121.029 10.335 RESID 173 (A): HA 4.496 4.496 4.107 0.389 RESID 173 (A): CA 54.025 54.025 53.573 0.452 RESID 173 (A): CB 22.182 22.182 18.742 3.440 RESID 173 (A): H 9.680 9.680 8.108 1.572 RESID 174 (C): N 115.498 115.498 114.543 0.955 RESID 174 (C): HA 4.968 4.968 4.686 0.282 RESID 174 (C): CA 58.094 58.094 59.118 -1.024 RESID 174 (C): CB 33.244 33.244 28.981 4.263 RESID 174 (C): H 8.470 8.470 7.758 0.712 RESID 175 (G): N 112.464 112.464 109.156 3.308 RESID 175 (G): CA 45.706 45.706 45.018 0.688 RESID 175 (G): H 7.884 7.884 8.062 -0.178 RESID 176 (Q): N 121.784 121.784 117.796 3.988 RESID 176 (Q): HA 4.376 4.376 4.506 -0.130 RESID 176 (Q): CA 56.291 56.291 54.415 1.876 RESID 176 (Q): CB 29.341 29.341 32.261 -2.920 RESID 176 (Q): H 8.723 8.723 7.886 0.837 RESID 177 (Q): N 122.900 122.900 121.655 1.245 RESID 177 (Q): HA 4.530 4.530 4.201 0.329 RESID 177 (Q): CA 56.550 56.550 57.202 -0.652 RESID 177 (Q): CB 28.460 28.460 29.273 -0.813 RESID 177 (Q): H 8.721 8.721 8.574 0.147 RESID 178 (V): N 121.000 121.000 122.739 -1.739 RESID 178 (V): HA 4.524 4.524 4.095 0.429 RESID 178 (V): CA 59.877 59.877 60.562 -0.685 RESID 178 (V): H 8.689 8.689 8.241 0.448 RESID 179 (N): N 121.392 121.392 122.824 -1.432 RESID 179 (N): HA 4.876 4.876 4.333 0.543 RESID 179 (N): CA 52.149 52.149 53.958 -1.809 RESID 179 (N): CB 37.977 37.977 38.258 -0.280 RESID 179 (N): H 8.635 8.635 8.181 0.454 RESID 181 (F): HA 4.460 4.460 4.282 0.178 RESID 181 (F): CA 56.998 56.998 58.541 -1.542 RESID 181 (F): CB 38.393 38.393 37.815 0.578 RESID 182 (Q): N 119.300 119.300 125.957 -6.657 RESID 182 (Q): HA 4.518 4.518 4.635 -0.117 RESID 182 (Q): CA 54.342 54.342 54.964 -0.622 RESID 182 (Q): CB 30.350 30.350 31.352 -1.002 RESID 182 (Q): H 7.494 7.494 7.943 -0.449 RESID 183 (K): N 124.516 124.516 127.007 -2.491 RESID 183 (K): HA 3.922 3.922 4.481 -0.559 RESID 183 (K): CA 58.312 58.312 56.415 1.897 RESID 183 (K): CB 32.286 32.286 32.406 -0.120 RESID 183 (K): H 8.779 8.779 8.813 -0.034 RESID 184 (D): N 116.500 116.500 118.338 -1.838 RESID 184 (D): HA 4.459 4.459 4.717 -0.258 RESID 184 (D): CA 54.536 54.536 54.800 -0.265 RESID 184 (D): CB 39.971 39.971 41.017 -1.046 RESID 184 (D): H 8.556 8.556 8.201 0.355 RESID 185 (S): N 111.505 111.505 113.643 -2.138 RESID 185 (S): HA 4.695 4.695 4.688 0.007 RESID 185 (S): CA 59.747 59.747 58.964 0.783 RESID 185 (S): CB 65.198 65.198 63.622 1.576 RESID 185 (S): H 7.933 7.933 8.382 -0.449 RESID 186 (I): N 113.394 113.394 116.205 -2.811 RESID 186 (I): HA 4.886 4.886 4.942 -0.056 RESID 186 (I): CA 59.579 59.579 59.179 0.400 RESID 186 (I): CB 41.812 41.812 42.008 -0.196 RESID 186 (I): H 7.105 7.105 7.190 -0.085 RESID 187 (Y): N 119.098 119.098 123.112 -4.014 RESID 187 (Y): HA 4.523 4.523 4.755 -0.232 RESID 187 (Y): CA 57.260 57.260 56.739 0.521 RESID 187 (Y): CB 43.440 43.440 42.546 0.894 RESID 187 (Y): H 8.954 8.954 8.254 0.700 RESID 188 (R): N 118.502 118.502 124.827 -6.325 RESID 188 (R): HA 4.637 4.637 4.970 -0.333 RESID 188 (R): CA 54.752 54.752 55.849 -1.097 RESID 188 (R): CB 31.251 31.251 29.813 1.438 RESID 188 (R): H 8.412 8.412 8.660 -0.248 RESID 189 (H): N 126.596 126.596 127.536 -0.940 RESID 189 (H): HA 4.592 4.592 4.889 -0.297 RESID 189 (H): CA 55.721 55.721 56.029 -0.308 RESID 189 (H): CB 32.472 32.472 30.963 1.509 RESID 189 (H): H 9.813 9.813 8.969 0.844 RESID 190 (P): HA 4.298 4.298 4.540 -0.242 RESID 190 (P): CA 65.276 65.276 64.498 0.778 RESID 190 (P): CB 32.851 32.851 32.175 0.676 RESID 191 (S): N 110.003 110.003 113.480 -3.477 RESID 191 (S): HA 4.918 4.918 4.260 0.658 RESID 191 (S): CA 59.031 59.031 60.579 -1.548 RESID 191 (S): CB 65.104 65.104 63.341 1.763 RESID 191 (S): H 8.934 8.934 8.229 0.705 RESID 192 (L): N 120.959 120.959 113.978 6.981 RESID 192 (L): HA 4.129 4.129 4.918 -0.789 RESID 192 (L): CA 55.146 55.146 53.322 1.825 RESID 192 (L): CB 43.996 43.996 42.500 1.496 RESID 192 (L): H 8.649 8.649 6.999 1.650 RESID 193 (Q): N 108.600 108.600 119.118 -10.518 RESID 193 (Q): HA 3.905 3.905 4.077 -0.172 RESID 193 (Q): CA 56.814 56.814 56.644 0.170 RESID 193 (Q): CB 25.034 25.034 26.916 -1.883 RESID 193 (Q): H 8.465 8.465 7.920 0.545 RESID 194 (V): N 105.325 105.325 117.857 -12.532 RESID 194 (V): HA 4.550 4.550 4.559 -0.009 RESID 194 (V): CA 58.641 58.641 59.690 -1.049 RESID 194 (V): H 6.256 6.256 7.949 -1.693 RESID 195 (L): N 123.100 123.100 121.254 1.846 RESID 195 (L): HA 4.816 4.816 4.981 -0.165 RESID 195 (L): CA 58.182 58.182 54.471 3.711 RESID 195 (L): CB 43.570 43.570 43.498 0.072 RESID 195 (L): H 9.154 9.154 8.571 0.583 RESID 196 (I): N 124.396 124.396 116.680 7.716 RESID 196 (I): HA 6.352 6.352 5.025 1.327 RESID 196 (I): CA 59.230 59.230 58.731 0.499 RESID 196 (I): CB 43.270 43.270 41.847 1.423 RESID 196 (I): H 9.766 9.766 8.427 1.339 RESID 197 (C): N 121.500 121.500 115.574 5.926 RESID 197 (C): HA 5.262 5.262 5.370 -0.108 RESID 197 (C): CA 56.703 56.703 56.296 0.407 RESID 197 (C): CB 33.300 33.300 31.017 2.283 RESID 197 (C): H 9.882 9.882 8.514 1.368 RESID 198 (K): N 117.995 117.995 122.702 -4.707 RESID 198 (K): HA 3.989 3.989 3.743 0.246 RESID 198 (K): CA 59.660 59.660 60.204 -0.544 RESID 198 (K): CB 32.700 32.700 32.543 0.157 RESID 198 (K): H 8.089 8.089 8.318 -0.229 RESID 199 (N): N 119.200 119.200 117.195 2.005 RESID 199 (N): HA 4.514 4.514 4.482 0.032 RESID 199 (N): CA 56.720 56.720 56.411 0.309 RESID 199 (N): CB 38.167 38.167 38.210 -0.043 RESID 199 (N): H 8.356 8.356 8.567 -0.211 RESID 200 (C): N 126.600 126.600 118.526 8.074 RESID 200 (C): HA 4.181 4.181 3.928 0.253 RESID 200 (C): CA 65.495 65.495 63.501 1.994 RESID 200 (C): CB 28.182 28.182 26.138 2.044 RESID 200 (C): H 9.189 9.189 7.948 1.241 RESID 201 (F): N 121.962 121.962 120.237 1.725 RESID 201 (F): HA 3.870 3.870 3.986 -0.116 RESID 201 (F): CA 62.269 62.269 60.635 1.634 RESID 201 (F): CB 39.167 39.167 38.215 0.952 RESID 201 (F): H 8.826 8.826 7.318 1.508 RESID 202 (K): N 117.400 117.400 119.675 -2.275 RESID 202 (K): HA 3.698 3.698 3.891 -0.193 RESID 202 (K): CA 58.952 58.952 59.571 -0.619 RESID 202 (K): CB 31.542 31.542 32.416 -0.874 RESID 202 (K): H 8.512 8.512 8.231 0.281 RESID 203 (Y): N 120.400 120.400 120.955 -0.555 RESID 203 (Y): HA 4.414 4.414 4.163 0.251 RESID 203 (Y): CA 60.772 60.772 61.550 -0.778 RESID 203 (Y): CB 38.446 38.446 38.602 -0.156 RESID 203 (Y): H 8.133 8.133 7.813 0.320 RESID 204 (Y): N 121.783 121.783 117.451 4.332 RESID 204 (Y): HA 3.495 3.495 4.576 -1.081 RESID 204 (Y): CA 61.950 61.950 59.135 2.815 RESID 204 (Y): CB 38.492 38.492 37.510 0.982 RESID 204 (Y): H 8.765 8.765 7.531 1.234 RESID 205 (M): N 110.800 110.800 115.710 -4.910 RESID 205 (M): HA 4.349 4.349 4.155 0.194 RESID 205 (M): CA 53.505 53.505 58.176 -4.671 RESID 205 (M): CB 30.384 30.384 33.249 -2.865 RESID 205 (M): H 7.771 7.771 7.682 0.089 RESID 206 (S): N 116.800 116.800 113.071 3.729 RESID 206 (S): HA 3.919 3.919 4.432 -0.513 RESID 206 (S): CA 61.621 61.621 59.993 1.628 RESID 206 (S): CB 62.611 62.611 64.510 -1.899 RESID 206 (S): H 7.581 7.581 8.011 -0.430 RESID 207 (D): N 117.400 117.400 121.721 -4.321 RESID 207 (D): HA 4.572 4.572 4.742 -0.171 RESID 207 (D): CA 53.099 53.099 53.411 -0.312 RESID 207 (D): CB 43.188 43.188 42.942 0.246 RESID 207 (D): H 7.085 7.085 7.962 -0.877 RESID 208 (D): N 119.405 119.405 122.285 -2.880 RESID 208 (D): HA 4.389 4.389 4.907 -0.518 RESID 208 (D): CA 53.900 53.900 53.533 0.367 RESID 208 (D): CB 41.349 41.349 42.627 -1.278 RESID 208 (D): H 8.439 8.439 8.325 0.114 RESID 209 (I): N 124.698 124.698 120.987 3.711 RESID 209 (I): HA 4.000 4.000 4.328 -0.328 RESID 209 (I): CA 62.278 62.278 60.947 1.331 RESID 209 (I): CB 39.291 39.291 38.575 0.716 RESID 209 (I): H 8.128 8.128 8.416 -0.288 RESID 210 (S): N 126.703 126.703 117.857 8.846 RESID 210 (S): HA 4.365 4.365 4.692 -0.327 RESID 210 (S): CA 57.769 57.769 57.449 0.320 RESID 210 (S): CB 64.991 64.991 64.224 0.767 RESID 210 (S): H 8.815 8.815 8.284 0.531 RESID 211 (R): N 116.885 116.885 119.828 -2.943 RESID 211 (R): HA 5.042 5.042 4.506 0.536 RESID 211 (R): CA 54.400 54.400 55.439 -1.039 RESID 211 (R): CB 34.284 34.284 31.493 2.791 RESID 211 (R): H 8.365 8.365 8.431 -0.066 RESID 212 (D): N 121.982 121.982 124.696 -2.714 RESID 212 (D): HA 4.615 4.615 4.528 0.087 RESID 212 (D): CA 52.222 52.222 54.236 -2.014 RESID 212 (D): CB 41.502 41.502 42.257 -0.755 RESID 212 (D): H 8.706 8.706 8.865 -0.159 RESID 213 (S): N 114.164 114.164 116.563 -2.399 RESID 213 (S): HA 4.212 4.212 4.206 0.006 RESID 213 (S): CA 60.840 60.840 61.105 -0.265 RESID 213 (S): CB 62.714 62.714 63.172 -0.458 RESID 213 (S): H 8.687 8.687 8.811 -0.124 RESID 214 (D): N 120.899 120.899 119.491 1.408 RESID 214 (D): HA 4.825 4.825 4.714 0.111 RESID 214 (D): CA 54.211 54.211 53.715 0.496 RESID 214 (D): CB 41.558 41.558 40.100 1.458 RESID 214 (D): H 8.193 8.193 7.838 0.355 RESID 215 (G): N 108.300 108.300 108.254 0.046 RESID 215 (G): CA 45.397 45.397 45.992 -0.596 RESID 215 (G): H 8.234 8.234 8.137 0.097 RESID 216 (M): N 120.002 120.002 119.384 0.618 RESID 216 (M): HA 4.972 4.972 4.615 0.357 RESID 216 (M): CA 53.151 53.151 54.499 -1.349 RESID 216 (M): CB 32.311 32.311 34.872 -2.561 RESID 216 (M): H 8.376 8.376 7.434 0.942 RESID 217 (D): N 127.300 127.300 125.592 1.708 RESID 217 (D): HA 4.966 4.966 4.511 0.455 RESID 217 (D): CA 55.569 55.569 55.694 -0.125 RESID 217 (D): H 9.368 9.368 8.811 0.557 RESID 218 (E): N 114.400 114.400 120.707 -6.307 RESID 218 (E): HA 4.156 4.156 4.340 -0.184 RESID 218 (E): CA 55.850 55.850 55.668 0.182 RESID 218 (E): H 8.583 8.583 8.444 0.139 RESID 219 (Q): N 115.500 115.500 117.773 -2.273 RESID 219 (Q): HA 4.311 4.311 4.511 -0.200 RESID 219 (Q): CA 55.346 55.346 55.149 0.197 RESID 219 (Q): H 7.158 7.158 7.612 -0.454 RESID 220 (C): N 122.600 122.600 117.916 4.684 RESID 220 (C): HA 4.077 4.077 5.283 -1.206 RESID 220 (C): CA 57.529 57.529 56.374 1.155 RESID 220 (C): CB 31.972 31.972 30.246 1.726 RESID 220 (C): H 8.248 8.248 8.352 -0.104 RESID 221 (R): N 130.363 130.363 124.364 5.999 RESID 221 (R): HA 4.067 4.067 4.428 -0.361 RESID 221 (R): CA 55.016 55.016 58.211 -3.195 RESID 221 (R): H 9.145 9.145 8.573 0.572 RESID 222 (W): N 124.200 124.200 120.757 3.443 RESID 222 (W): HA 4.436 4.436 4.747 -0.311 RESID 222 (W): CA 60.080 60.080 59.265 0.815 RESID 222 (W): CB 31.194 31.194 30.682 0.512 RESID 222 (W): H 9.689 9.689 8.223 1.466 RESID 223 (C): N 116.297 116.297 111.146 5.151 RESID 223 (C): HA 5.091 5.091 5.111 -0.020 RESID 223 (C): CA 59.102 59.102 56.182 2.920 RESID 223 (C): CB 32.338 32.338 27.642 4.696 RESID 223 (C): H 8.822 8.822 7.715 1.107 RESID 224 (A): N 123.112 123.112 123.620 -0.508 RESID 224 (A): HA 4.406 4.406 4.371 0.035 RESID 224 (A): CA 52.851 52.851 53.553 -0.702 RESID 224 (A): CB 17.720 17.720 17.788 -0.068 RESID 224 (A): H 8.787 8.787 8.332 0.455 RESID 225 (E): N 118.300 118.300 120.637 -2.337 RESID 225 (E): HA 5.308 5.308 4.494 0.814 RESID 225 (E): CA 53.299 53.299 55.698 -2.399 RESID 225 (E): H 8.541 8.541 8.243 0.298 RESID 226 (G): N 111.995 111.995 109.391 2.604 RESID 226 (G): CA 44.403 44.403 44.924 -0.521 RESID 226 (G): H 9.837 9.837 8.490 1.347 RESID 227 (G): N 106.600 106.600 107.033 -0.433 RESID 227 (G): CA 44.971 44.971 44.022 0.949 RESID 227 (G): H 7.772 7.772 8.408 -0.636 RESID 228 (N): N 124.277 124.277 119.982 4.295 RESID 228 (N): HA 5.081 5.081 4.406 0.675 RESID 228 (N): CA 53.100 53.100 54.209 -1.109 RESID 228 (N): CB 38.084 38.084 38.460 -0.376 RESID 228 (N): H 8.876 8.876 8.555 0.321 RESID 229 (L): N 123.050 123.050 123.302 -0.252 RESID 229 (L): HA 4.600 4.600 4.925 -0.325 RESID 229 (L): CA 54.362 54.362 53.271 1.091 RESID 229 (L): CB 43.500 43.500 44.442 -0.942 RESID 229 (L): H 8.901 8.901 8.187 0.714 RESID 230 (I): N 123.552 123.552 124.368 -0.816 RESID 230 (I): HA 4.485 4.485 4.064 0.421 RESID 230 (I): CA 60.700 60.700 61.701 -1.001 RESID 230 (I): CB 37.399 37.399 37.889 -0.490 RESID 230 (I): H 9.406 9.406 9.273 0.133 RESID 231 (C): N 124.637 124.637 126.511 -1.874 RESID 231 (C): HA 4.875 4.875 5.426 -0.551 RESID 231 (C): CA 58.359 58.359 57.818 0.541 RESID 231 (C): CB 29.434 29.434 28.328 1.106 RESID 231 (C): H 8.809 8.809 8.554 0.255 RESID 232 (C): N 125.697 125.697 122.514 3.183 RESID 232 (C): HA 4.284 4.284 4.816 -0.532 RESID 232 (C): CA 61.884 61.884 57.590 4.294 RESID 232 (C): CB 31.170 31.170 29.974 1.196 RESID 232 (C): H 8.579 8.579 8.831 -0.252 RESID 233 (D): N 123.600 123.600 125.471 -1.871 RESID 233 (D): HA 4.757 4.757 4.780 -0.023 RESID 233 (D): CA 56.989 56.989 54.485 2.504 RESID 233 (D): CB 41.629 41.629 40.008 1.621 RESID 233 (D): H 8.577 8.577 8.214 0.363 RESID 234 (F): N 122.100 122.100 117.935 4.165 RESID 234 (F): HA 4.526 4.526 4.646 -0.120 RESID 234 (F): CA 59.909 59.909 58.636 1.273 RESID 234 (F): CB 41.849 41.849 39.681 2.168 RESID 234 (F): H 10.432 10.432 7.635 2.797 RESID 235 (C): N 124.300 124.300 117.794 6.506 RESID 235 (C): HA 5.156 5.156 4.742 0.414 RESID 235 (C): CA 58.045 58.045 58.211 -0.166 RESID 235 (C): CB 31.407 31.407 27.883 3.524 RESID 235 (C): H 8.476 8.476 8.140 0.336 RESID 236 (H): N 112.598 112.598 119.573 -6.975 RESID 236 (H): HA 4.983 4.983 4.155 0.828 RESID 236 (H): CA 55.398 55.398 56.749 -1.351 RESID 236 (H): CB 30.257 30.257 28.166 2.091 RESID 236 (H): H 6.699 6.699 8.489 -1.790 RESID 237 (N): N 123.600 123.600 119.252 4.348 RESID 237 (N): HA 4.801 4.801 4.885 -0.084 RESID 237 (N): CA 55.616 55.616 52.985 2.631 RESID 237 (N): H 9.097 9.097 7.952 1.145 RESID 238 (A): N 122.000 122.000 124.216 -2.216 RESID 238 (A): HA 5.409 5.409 5.274 0.135 RESID 238 (A): CA 50.364 50.364 50.249 0.115 RESID 238 (A): CB 25.070 25.070 22.140 2.930 RESID 238 (A): H 9.885 9.885 8.470 1.415 RESID 239 (F): N 116.707 116.707 121.687 -4.980 RESID 239 (F): HA 6.028 6.028 5.159 0.869 RESID 239 (F): CA 56.217 56.217 56.593 -0.376 RESID 239 (F): CB 44.664 44.664 42.760 1.904 RESID 239 (F): H 9.450 9.450 9.237 0.213 RESID 240 (C): N 126.682 126.682 124.547 2.135 RESID 240 (C): HA 5.622 5.622 4.804 0.818 RESID 240 (C): CA 57.342 57.342 57.871 -0.529 RESID 240 (C): CB 32.257 32.257 28.970 3.287 RESID 240 (C): H 11.309 11.309 9.492 1.817 RESID 241 (K): N 117.865 117.865 124.149 -6.284 RESID 241 (K): HA 3.849 3.849 3.912 -0.063 RESID 241 (K): CA 60.070 60.070 60.248 -0.178 RESID 241 (K): CB 32.798 32.798 32.514 0.284 RESID 241 (K): H 8.230 8.230 8.837 -0.607 RESID 242 (K): N 117.949 117.949 118.254 -0.305 RESID 242 (K): HA 3.978 3.978 4.124 -0.146 RESID 242 (K): CA 60.370 60.370 58.910 1.460 RESID 242 (K): CB 32.316 32.316 31.958 0.358 RESID 242 (K): H 7.945 7.945 8.452 -0.507 RESID 243 (C): N 125.305 125.305 117.719 7.586 RESID 243 (C): HA 3.742 3.742 4.261 -0.519 RESID 243 (C): CA 64.827 64.827 62.653 2.175 RESID 243 (C): CB 28.241 28.241 26.984 1.257 RESID 243 (C): H 9.297 9.297 7.645 1.652 RESID 244 (I): N 119.687 119.687 121.255 -1.568 RESID 244 (I): HA 3.607 3.607 3.909 -0.302 RESID 244 (I): CA 65.950 65.950 66.020 -0.070 RESID 244 (I): H 7.997 7.997 7.658 0.339 RESID 245 (L): N 120.280 120.280 121.235 -0.955 RESID 245 (L): HA 3.685 3.685 4.434 -0.749 RESID 245 (L): CA 58.235 58.235 57.634 0.601 RESID 245 (L): CB 41.958 41.958 41.904 0.054 RESID 245 (L): H 8.810 8.810 8.677 0.133 RESID 246 (R): N 116.901 116.901 117.690 -0.789 RESID 246 (R): HA 3.817 3.817 4.161 -0.344 RESID 246 (R): CA 58.980 58.980 58.035 0.945 RESID 246 (R): CB 30.600 30.600 30.045 0.555 RESID 246 (R): H 8.086 8.086 7.639 0.447 RESID 247 (N): N 111.200 111.200 116.269 -5.069 RESID 247 (N): HA 4.603 4.603 4.563 0.040 RESID 247 (N): CA 55.808 55.808 54.565 1.243 RESID 247 (N): CB 42.484 42.484 39.150 3.334 RESID 247 (N): H 7.136 7.136 8.313 -1.177 RESID 248 (L): N 118.807 118.807 117.399 1.408 RESID 248 (L): HA 4.814 4.814 4.395 0.419 RESID 248 (L): CA 55.189 55.189 55.340 -0.151 RESID 248 (L): CB 43.698 43.698 43.713 -0.015 RESID 248 (L): H 8.515 8.515 7.984 0.531 RESID 249 (G): N 108.000 108.000 106.444 1.556 RESID 249 (G): CA 44.628 44.628 44.620 0.008 RESID 249 (G): H 7.955 7.955 7.596 0.359 RESID 250 (R): N 117.797 117.797 120.971 -3.174 RESID 250 (R): HA 3.843 3.843 4.340 -0.497 RESID 250 (R): CA 58.682 58.682 58.115 0.567 RESID 250 (R): CB 29.860 29.860 30.339 -0.479 RESID 250 (R): H 8.559 8.559 8.698 -0.139 RESID 251 (K): N 120.900 120.900 119.139 1.761 RESID 251 (K): HA 4.156 4.156 4.028 0.128 RESID 251 (K): CA 59.156 59.156 59.832 -0.676 RESID 251 (K): CB 31.360 31.360 31.695 -0.335 RESID 251 (K): H 8.655 8.655 8.591 0.064 RESID 252 (E): N 122.000 122.000 118.973 3.027 RESID 252 (E): HA 4.351 4.351 4.102 0.249 RESID 252 (E): CA 58.582 58.582 59.428 -0.846 RESID 252 (E): CB 28.400 28.400 29.171 -0.771 RESID 252 (E): H 7.705 7.705 8.363 -0.658 RESID 253 (L): N 117.400 117.400 120.758 -3.358 RESID 253 (L): HA 3.917 3.917 3.818 0.099 RESID 253 (L): CA 57.998 57.998 58.225 -0.227 RESID 253 (L): CB 41.482 41.482 41.803 -0.321 RESID 253 (L): H 7.285 7.285 7.676 -0.391 RESID 254 (S): N 112.100 112.100 114.220 -2.120 RESID 254 (S): HA 4.107 4.107 4.159 -0.052 RESID 254 (S): CA 61.603 61.603 61.924 -0.321 RESID 254 (S): CB 62.622 62.622 63.153 -0.531 RESID 254 (S): H 8.326 8.326 8.299 0.027 RESID 255 (T): N 118.151 118.151 118.615 -0.464 RESID 255 (T): HA 4.026 4.026 4.036 -0.010 RESID 255 (T): CA 66.261 66.261 67.069 -0.807 RESID 255 (T): CB 68.735 68.735 68.836 -0.101 RESID 255 (T): H 7.972 7.972 7.902 0.070 RESID 256 (I): N 120.100 120.100 123.404 -3.304 RESID 256 (I): HA 3.463 3.463 3.952 -0.489 RESID 256 (I): CA 64.774 64.774 64.720 0.054 RESID 256 (I): CB 37.741 37.741 37.615 0.126 RESID 256 (I): H 7.868 7.868 8.573 -0.705 RESID 257 (M): N 114.876 114.876 117.008 -2.132 RESID 257 (M): HA 4.211 4.211 4.054 0.157 RESID 257 (M): CA 55.691 55.691 58.378 -2.687 RESID 257 (M): CB 32.000 32.000 32.899 -0.899 RESID 257 (M): H 7.606 7.606 7.366 0.240 RESID 258 (D): N 119.976 119.976 119.149 0.827 RESID 258 (D): HA 4.538 4.538 4.782 -0.244 RESID 258 (D): CA 54.912 54.912 53.597 1.315 RESID 258 (D): CB 41.500 41.500 40.114 1.386 RESID 258 (D): H 7.444 7.444 7.613 -0.169 RESID 259 (E): N 124.388 124.388 121.914 2.474 RESID 259 (E): HA 4.287 4.287 4.499 -0.212 RESID 259 (E): CA 57.571 57.571 55.088 2.483 RESID 259 (E): CB 29.542 29.542 29.661 -0.119 RESID 259 (E): H 8.559 8.559 8.167 0.392 RESID 260 (N): N 117.201 117.201 118.879 -1.678 RESID 260 (N): HA 4.742 4.742 4.434 0.307 RESID 260 (N): CA 53.743 53.743 54.295 -0.552 RESID 260 (N): CB 38.918 38.918 37.445 1.473 RESID 260 (N): H 8.673 8.673 8.160 0.513 RESID 261 (N): N 117.900 117.900 111.834 6.066 RESID 261 (N): HA 4.985 4.985 4.286 0.699 RESID 261 (N): CA 52.302 52.302 54.642 -2.340 RESID 261 (N): CB 40.614 40.614 37.507 3.107 RESID 261 (N): H 7.956 7.956 8.743 -0.787 RESID 262 (Q): N 121.500 121.500 115.250 6.250 RESID 262 (Q): HA 4.608 4.608 4.036 0.572 RESID 262 (Q): CA 55.776 55.776 54.742 1.034 RESID 262 (Q): CB 30.558 30.558 29.815 0.743 RESID 262 (Q): H 8.493 8.493 7.722 0.771 RESID 263 (W): N 128.056 128.056 123.140 4.916 RESID 263 (W): HA 4.971 4.971 4.882 0.089 RESID 263 (W): CA 58.097 58.097 57.538 0.559 RESID 263 (W): CB 30.493 30.493 29.947 0.546 RESID 263 (W): H 10.497 10.497 7.964 2.533 RESID 264 (Y): N 126.600 126.600 126.302 0.298 RESID 264 (Y): HA 4.402 4.402 4.398 0.004 RESID 264 (Y): CA 56.671 56.671 59.304 -2.633 RESID 264 (Y): CB 39.008 39.008 40.424 -1.416 RESID 264 (Y): H 7.545 7.545 8.013 -0.468 RESID 265 (C): N 124.622 124.622 114.554 10.068 RESID 265 (C): H 8.586 8.586 8.390 0.196 RESID 266 (Y): HA 4.192 4.192 4.825 -0.633 RESID 266 (Y): CA 57.715 57.715 56.784 0.931 RESID 266 (Y): CB 37.920 37.920 36.714 1.206 RESID 267 (I): N 119.504 119.504 119.748 -0.244 RESID 267 (I): HA 3.950 3.950 4.548 -0.598 RESID 267 (I): CA 61.249 61.249 60.956 0.293 RESID 267 (I): CB 35.533 35.533 38.586 -3.053 RESID 267 (I): H 9.160 9.160 7.505 1.655 RESID 268 (C): N 124.100 124.100 118.388 5.712 RESID 268 (C): HA 3.814 3.814 4.179 -0.365 RESID 268 (C): CA 65.300 65.300 61.689 3.611 RESID 268 (C): CB 29.721 29.721 27.100 2.621 RESID 268 (C): H 7.818 7.818 8.255 -0.437 RESID 269 (H): N 117.127 117.127 111.422 5.705 RESID 269 (H): HA 5.129 5.129 4.658 0.471 RESID 269 (H): CA 52.161 52.161 52.976 -0.815 RESID 269 (H): CB 31.192 31.192 28.872 2.320 RESID 269 (H): H 8.953 8.953 7.798 1.155 RESID 270 (P): HA 4.942 4.942 4.448 0.494 RESID 270 (P): CA 63.308 63.308 63.445 -0.137 RESID 270 (P): CB 32.642 32.642 31.864 0.778 RESID 271 (E): N 123.504 123.504 123.643 -0.139 RESID 271 (E): HA 4.020 4.020 4.430 -0.410 RESID 271 (E): CA 61.869 61.869 57.503 4.366 RESID 271 (E): CB 27.051 27.051 29.166 -2.115 RESID 271 (E): H 8.402 8.402 8.261 0.141 RESID 272 (P): HA 4.542 4.542 4.577 -0.035 RESID 272 (P): CA 65.359 65.359 63.663 1.696 RESID 272 (P): CB 32.142 32.142 31.347 0.795 RESID 273 (L): N 112.296 112.296 114.099 -1.803 RESID 273 (L): HA 4.474 4.474 4.947 -0.473 RESID 273 (L): CB 41.542 41.542 41.536 0.006 RESID 273 (L): H 8.090 8.090 7.425 0.665 RESID 274 (L): N 121.388 121.388 124.033 -2.645 RESID 274 (L): HA 4.027 4.027 3.940 0.087 RESID 274 (L): CA 59.301 59.301 59.866 -0.565 RESID 274 (L): CB 42.100 42.100 41.305 0.795 RESID 274 (L): H 7.823 7.823 8.432 -0.609 RESID 275 (D): N 118.600 118.600 119.747 -1.147 RESID 275 (D): HA 4.541 4.541 4.445 0.096 RESID 275 (D): CA 57.703 57.703 57.164 0.539 RESID 275 (D): CB 39.443 39.443 40.470 -1.027 RESID 275 (D): H 8.694 8.694 8.405 0.289 RESID 276 (L): N 123.192 123.192 119.864 3.328 RESID 276 (L): HA 4.392 4.392 3.954 0.438 RESID 276 (L): CA 57.971 57.971 57.901 0.070 RESID 276 (L): CB 42.542 42.542 42.015 0.527 RESID 276 (L): H 8.013 8.013 7.911 0.102 RESID 277 (V): N 126.898 126.898 119.052 7.846 RESID 277 (V): HA 3.855 3.855 3.724 0.131 RESID 277 (V): CA 66.663 66.663 66.931 -0.268 RESID 277 (V): CB 32.058 32.058 31.571 0.487 RESID 277 (V): H 8.781 8.781 8.059 0.722 RESID 278 (T): N 117.500 117.500 116.782 0.718 RESID 278 (T): HA 4.030 4.030 3.897 0.133 RESID 278 (T): CA 66.589 66.589 67.387 -0.798 RESID 278 (T): CB 68.410 68.410 68.535 -0.125 RESID 278 (T): H 8.722 8.722 8.364 0.358 RESID 279 (A): N 124.700 124.700 123.923 0.777 RESID 279 (A): HA 4.261 4.261 4.117 0.144 RESID 279 (A): CA 55.296 55.296 55.008 0.288 RESID 279 (A): CB 17.949 17.949 18.041 -0.092 RESID 279 (A): H 8.239 8.239 8.033 0.206 RESID 280 (C): N 119.276 119.276 117.720 1.556 RESID 280 (C): HA 4.114 4.114 3.926 0.188 RESID 280 (C): CA 62.103 62.103 63.830 -1.727 RESID 280 (C): CB 26.496 26.496 27.970 -1.474 RESID 280 (C): H 8.128 8.128 7.783 0.345 RESID 281 (N): N 118.000 118.000 118.141 -0.141 RESID 281 (N): HA 4.560 4.560 4.540 0.020 RESID 281 (N): CA 56.139 56.139 56.788 -0.650 RESID 281 (N): CB 36.965 36.965 38.091 -1.126 RESID 281 (N): H 8.725 8.725 7.992 0.733 RESID 282 (S): N 116.601 116.601 116.628 -0.027 RESID 282 (S): HA 4.363 4.363 4.221 0.142 RESID 282 (S): CA 61.899 61.899 61.399 0.500 RESID 282 (S): CB 62.630 62.630 63.084 -0.454 RESID 282 (S): H 8.542 8.542 7.812 0.730 RESID 283 (V): N 123.272 123.272 122.075 1.197 RESID 283 (V): HA 3.677 3.677 3.556 0.121 RESID 283 (V): CA 66.508 66.508 66.554 -0.046 RESID 283 (V): CB 31.218 31.218 31.403 -0.185 RESID 283 (V): H 7.990 7.990 8.262 -0.272 RESID 284 (F): N 118.594 118.594 119.291 -0.697 RESID 284 (F): HA 4.013 4.013 4.267 -0.254 RESID 284 (F): CA 63.500 63.500 61.322 2.178 RESID 284 (F): CB 38.996 38.996 38.646 0.350 RESID 284 (F): H 8.190 8.190 8.556 -0.366 RESID 285 (E): N 120.905 120.905 120.215 0.690 RESID 285 (E): HA 4.205 4.205 3.969 0.236 RESID 285 (E): CA 59.214 59.214 60.115 -0.901 RESID 285 (E): CB 29.500 29.500 29.475 0.025 RESID 285 (E): H 8.699 8.699 8.910 -0.211 RESID 286 (N): N 117.997 117.997 118.432 -0.435 RESID 286 (N): HA 4.595 4.595 4.635 -0.040 RESID 286 (N): CA 55.615 55.615 56.378 -0.763 RESID 286 (N): CB 38.852 38.852 38.578 0.274 RESID 286 (N): H 8.082 8.082 8.022 0.060 RESID 287 (L): N 120.800 120.800 122.198 -1.398 RESID 287 (L): HA 4.117 4.117 4.299 -0.182 RESID 287 (L): CA 57.798 57.798 58.470 -0.672 RESID 287 (L): H 7.904 7.904 8.388 -0.484 RESID 288 (E): N 118.200 118.200 118.566 -0.366 RESID 288 (E): HA 4.079 4.079 3.932 0.147 RESID 288 (E): CA 58.997 58.997 60.281 -1.284 RESID 288 (E): CB 29.242 29.242 29.102 0.140 RESID 288 (E): H 8.157 8.157 8.423 -0.266 RESID 289 (Q): N 117.400 117.400 118.351 -0.951 RESID 289 (Q): HA 4.174 4.174 4.120 0.054 RESID 289 (Q): CA 57.989 57.989 58.221 -0.232 RESID 289 (Q): CB 28.080 28.080 28.456 -0.376 RESID 289 (Q): H 7.869 7.869 7.733 0.136 RESID 290 (L): N 121.000 121.000 121.896 -0.896 RESID 290 (L): HA 4.173 4.173 3.803 0.370 RESID 290 (L): CA 57.138 57.138 57.788 -0.650 RESID 290 (L): CB 42.000 42.000 41.742 0.258 RESID 290 (L): H 7.968 7.968 7.805 0.163 RESID 291 (L): N 118.900 118.900 117.395 1.505 RESID 291 (L): HA 4.241 4.241 4.051 0.190 RESID 291 (L): CA 56.360 56.360 57.242 -0.882 RESID 291 (L): CB 41.472 41.472 42.148 -0.676 RESID 291 (L): H 8.154 8.154 7.636 0.518 RESID 292 (Q): N 117.993 117.993 115.926 2.067 RESID 292 (Q): HA 4.272 4.272 4.480 -0.208 RESID 292 (Q): CA 56.632 56.632 54.753 1.879 RESID 292 (Q): CB 28.584 28.584 28.792 -0.208 RESID 292 (Q): H 7.896 7.896 7.558 0.338 RESID 293 (Q): N 118.889 118.889 120.106 -1.217 RESID 293 (Q): HA 4.269 4.269 4.395 -0.126 RESID 293 (Q): CA 56.454 56.454 55.704 0.750 RESID 293 (Q): CB 29.069 29.069 29.740 -0.671 RESID 293 (Q): H 8.091 8.091 7.353 0.738 RESID 294 (N): N 118.604 118.604 121.741 -3.137 RESID 294 (N): HA 4.759 4.759 4.827 -0.068 RESID 294 (N): CA 53.221 53.221 52.791 0.430 RESID 294 (N): CB 38.733 38.733 38.624 0.109 RESID 294 (N): H 8.273 8.273 8.607 -0.334 RESID 295 (K): N 121.685 121.685 121.339 0.346 RESID 295 (K): HA 4.360 4.360 4.579 -0.219 RESID 295 (K): CA 56.173 56.173 55.802 0.371 RESID 295 (K): CB 32.535 32.535 32.209 0.326 RESID 295 (K): H 8.089 8.089 7.894 0.195 N HA C CA CB H RESID 157 (M): ----- -0.392 ----- 0.991 ----- ----- RESID 158 (A): 0.796 -0.275 ----- 0.593 -1.089 0.097 RESID 159 (D): -4.955 -0.171 ----- -0.023 0.169 -0.202 RESID 160 (K): 0.955 -0.355 ----- ----- ----- -0.135 RESID 161 (R): -0.508 -0.236 ----- ----- ----- -0.322 RESID 162 (G): 0.272 ----- ----- 0.451 ----- 0.526 RESID 163 (D): 0.388 -0.220 ----- -0.303 ----- 0.024 RESID 164 (G): 0.156 ----- ----- 0.246 ----- 0.373 RESID 165 (L): -0.873 -0.380 ----- -0.573 -1.101 0.337 RESID 166 (H): -2.006 -0.322 ----- 0.964 -1.140 0.059 RESID 167 (G): 0.297 ----- ----- -0.111 ----- -0.215 RESID 168 (I): -1.880 0.098 ----- -0.030 -1.812 -0.078 RESID 169 (V): -1.438 0.173 ----- -0.577 2.099 0.542 RESID 170 (S): -2.697 0.230 ----- -0.543 0.150 0.358 RESID 171 (C): -0.321 -0.035 ----- -0.776 2.584 0.426 RESID 172 (T): 4.109 0.265 ----- 0.604 0.835 0.476 RESID 173 (A): 10.335 0.389 ----- 0.452 3.440 1.572 RESID 174 (C): 0.955 0.282 ----- -1.024 4.263 0.712 RESID 175 (G): 3.308 ----- ----- 0.688 ----- -0.178 RESID 176 (Q): 3.988 -0.130 ----- 1.876 -2.920 0.837 RESID 177 (Q): 1.245 0.329 ----- -0.652 -0.813 0.147 RESID 178 (V): -1.739 0.429 ----- -0.685 ----- 0.448 RESID 179 (N): -1.432 0.543 ----- -1.809 -0.280 0.454 RESID 181 (F): ----- 0.178 ----- -1.542 0.578 ----- RESID 182 (Q): -6.657 -0.117 ----- -0.622 -1.002 -0.449 RESID 183 (K): -2.491 -0.559 ----- 1.897 -0.120 -0.034 RESID 184 (D): -1.838 -0.258 ----- -0.265 -1.046 0.355 RESID 185 (S): -2.138 0.007 ----- 0.783 1.576 -0.449 RESID 186 (I): -2.811 -0.056 ----- 0.400 -0.196 -0.085 RESID 187 (Y): -4.014 -0.232 ----- 0.521 0.894 0.700 RESID 188 (R): -6.325 -0.333 ----- -1.097 1.438 -0.248 RESID 189 (H): -0.940 -0.297 ----- -0.308 1.509 0.844 RESID 190 (P): ----- -0.242 ----- 0.778 0.676 ----- RESID 191 (S): -3.477 0.658 ----- -1.548 1.763 0.705 RESID 192 (L): 6.981 -0.789 ----- 1.825 1.496 1.650 RESID 193 (Q): -10.518 -0.172 ----- 0.170 -1.883 0.545 RESID 194 (V): -12.532 -0.009 ----- -1.049 ----- -1.693 RESID 195 (L): 1.846 -0.165 ----- 3.711 0.072 0.583 RESID 196 (I): 7.716 1.327 ----- 0.499 1.423 1.339 RESID 197 (C): 5.926 -0.108 ----- 0.407 2.283 1.368 RESID 198 (K): -4.707 0.246 ----- -0.544 0.157 -0.229 RESID 199 (N): 2.005 0.032 ----- 0.309 -0.043 -0.211 RESID 200 (C): 8.074 0.253 ----- 1.994 2.044 1.241 RESID 201 (F): 1.725 -0.116 ----- 1.634 0.952 1.508 RESID 202 (K): -2.275 -0.193 ----- -0.619 -0.874 0.281 RESID 203 (Y): -0.555 0.251 ----- -0.778 -0.156 0.320 RESID 204 (Y): 4.332 -1.081 ----- 2.815 0.982 1.234 RESID 205 (M): -4.910 0.194 ----- -4.671 -2.865 0.089 RESID 206 (S): 3.729 -0.513 ----- 1.628 -1.899 -0.430 RESID 207 (D): -4.321 -0.171 ----- -0.312 0.246 -0.877 RESID 208 (D): -2.880 -0.518 ----- 0.367 -1.278 0.114 RESID 209 (I): 3.711 -0.328 ----- 1.331 0.716 -0.288 RESID 210 (S): 8.846 -0.327 ----- 0.320 0.767 0.531 RESID 211 (R): -2.943 0.536 ----- -1.039 2.791 -0.066 RESID 212 (D): -2.714 0.087 ----- -2.014 -0.755 -0.159 RESID 213 (S): -2.399 0.006 ----- -0.265 -0.458 -0.124 RESID 214 (D): 1.408 0.111 ----- 0.496 1.458 0.355 RESID 215 (G): 0.046 ----- ----- -0.596 ----- 0.097 RESID 216 (M): 0.618 0.357 ----- -1.349 -2.561 0.942 RESID 217 (D): 1.708 0.455 ----- -0.125 ----- 0.557 RESID 218 (E): -6.307 -0.184 ----- 0.182 ----- 0.139 RESID 219 (Q): -2.273 -0.200 ----- 0.197 ----- -0.454 RESID 220 (C): 4.684 -1.206 ----- 1.155 1.726 -0.104 RESID 221 (R): 5.999 -0.361 ----- -3.195 ----- 0.572 RESID 222 (W): 3.443 -0.311 ----- 0.815 0.512 1.466 RESID 223 (C): 5.151 -0.020 ----- 2.920 4.696 1.107 RESID 224 (A): -0.508 0.035 ----- -0.702 -0.068 0.455 RESID 225 (E): -2.337 0.814 ----- -2.399 ----- 0.298 RESID 226 (G): 2.604 ----- ----- -0.521 ----- 1.347 RESID 227 (G): -0.433 ----- ----- 0.949 ----- -0.636 RESID 228 (N): 4.295 0.675 ----- -1.109 -0.376 0.321 RESID 229 (L): -0.252 -0.325 ----- 1.091 -0.942 0.714 RESID 230 (I): -0.816 0.421 ----- -1.001 -0.490 0.133 RESID 231 (C): -1.874 -0.551 ----- 0.541 1.106 0.255 RESID 232 (C): 3.183 -0.532 ----- 4.294 1.196 -0.252 RESID 233 (D): -1.871 -0.023 ----- 2.504 1.621 0.363 RESID 234 (F): 4.165 -0.120 ----- 1.273 2.168 2.797 RESID 235 (C): 6.506 0.414 ----- -0.166 3.524 0.336 RESID 236 (H): -6.975 0.828 ----- -1.351 2.091 -1.790 RESID 237 (N): 4.348 -0.084 ----- 2.631 ----- 1.145 RESID 238 (A): -2.216 0.135 ----- 0.115 2.930 1.415 RESID 239 (F): -4.980 0.869 ----- -0.376 1.904 0.213 RESID 240 (C): 2.135 0.818 ----- -0.529 3.287 1.817 RESID 241 (K): -6.284 -0.063 ----- -0.178 0.284 -0.607 RESID 242 (K): -0.305 -0.146 ----- 1.460 0.358 -0.507 RESID 243 (C): 7.586 -0.519 ----- 2.175 1.257 1.652 RESID 244 (I): -1.568 -0.302 ----- -0.070 ----- 0.339 RESID 245 (L): -0.955 -0.749 ----- 0.601 0.054 0.133 RESID 246 (R): -0.789 -0.344 ----- 0.945 0.555 0.447 RESID 247 (N): -5.069 0.040 ----- 1.243 3.334 -1.177 RESID 248 (L): 1.408 0.419 ----- -0.151 -0.015 0.531 RESID 249 (G): 1.556 ----- ----- 0.008 ----- 0.359 RESID 250 (R): -3.174 -0.497 ----- 0.567 -0.479 -0.139 RESID 251 (K): 1.761 0.128 ----- -0.676 -0.335 0.064 RESID 252 (E): 3.027 0.249 ----- -0.846 -0.771 -0.658 RESID 253 (L): -3.358 0.099 ----- -0.227 -0.321 -0.391 RESID 254 (S): -2.120 -0.052 ----- -0.321 -0.531 0.027 RESID 255 (T): -0.464 -0.010 ----- -0.807 -0.101 0.070 RESID 256 (I): -3.304 -0.489 ----- 0.054 0.126 -0.705 RESID 257 (M): -2.132 0.157 ----- -2.687 -0.899 0.240 RESID 258 (D): 0.827 -0.244 ----- 1.315 1.386 -0.169 RESID 259 (E): 2.474 -0.212 ----- 2.483 -0.119 0.392 RESID 260 (N): -1.678 0.307 ----- -0.552 1.473 0.513 RESID 261 (N): 6.066 0.699 ----- -2.340 3.107 -0.787 RESID 262 (Q): 6.250 0.572 ----- 1.034 0.743 0.771 RESID 263 (W): 4.916 0.089 ----- 0.559 0.546 2.533 RESID 264 (Y): 0.298 0.004 ----- -2.633 -1.416 -0.468 RESID 265 (C): 10.068 ----- ----- ----- ----- 0.196 RESID 266 (Y): ----- -0.633 ----- 0.931 1.206 ----- RESID 267 (I): -0.244 -0.598 ----- 0.293 -3.053 1.655 RESID 268 (C): 5.712 -0.365 ----- 3.611 2.621 -0.437 RESID 269 (H): 5.705 0.471 ----- -0.815 2.320 1.155 RESID 270 (P): ----- 0.494 ----- -0.137 0.778 ----- RESID 271 (E): -0.139 -0.410 ----- 4.366 -2.115 0.141 RESID 272 (P): ----- -0.035 ----- 1.696 0.795 ----- RESID 273 (L): -1.803 -0.473 ----- ----- 0.006 0.665 RESID 274 (L): -2.645 0.087 ----- -0.565 0.795 -0.609 RESID 275 (D): -1.147 0.096 ----- 0.539 -1.027 0.289 RESID 276 (L): 3.328 0.438 ----- 0.070 0.527 0.102 RESID 277 (V): 7.846 0.131 ----- -0.268 0.487 0.722 RESID 278 (T): 0.718 0.133 ----- -0.798 -0.125 0.358 RESID 279 (A): 0.777 0.144 ----- 0.288 -0.092 0.206 RESID 280 (C): 1.556 0.188 ----- -1.727 -1.474 0.345 RESID 281 (N): -0.141 0.020 ----- -0.650 -1.126 0.733 RESID 282 (S): -0.027 0.142 ----- 0.500 -0.454 0.730 RESID 283 (V): 1.197 0.121 ----- -0.046 -0.185 -0.272 RESID 284 (F): -0.697 -0.254 ----- 2.178 0.350 -0.366 RESID 285 (E): 0.690 0.236 ----- -0.901 0.025 -0.211 RESID 286 (N): -0.435 -0.040 ----- -0.763 0.274 0.060 RESID 287 (L): -1.398 -0.182 ----- -0.672 ----- -0.484 RESID 288 (E): -0.366 0.147 ----- -1.284 0.140 -0.266 RESID 289 (Q): -0.951 0.054 ----- -0.232 -0.376 0.136 RESID 290 (L): -0.896 0.370 ----- -0.650 0.258 0.163 RESID 291 (L): 1.505 0.190 ----- -0.882 -0.676 0.518 RESID 292 (Q): 2.067 -0.208 ----- 1.879 -0.208 0.338 RESID 293 (Q): -1.217 -0.126 ----- 0.750 -0.671 0.738 RESID 294 (N): -3.137 -0.068 ----- 0.430 0.109 -0.334 RESID 295 (K): 0.346 -0.219 ----- 0.371 0.326 0.195 DATA CS_STAT_INFO N RMS: 3.873 ppm Count: 132 Average Difference: -0.251 +/- 3.880 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 146 Average Difference: -0.009 +/- 0.396 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: 1.385 ppm Count: 135 Average Difference: -0.135 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 116 Average Difference: -0.392 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 132 Average Difference: -0.279 +/- 0.704 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.913 -0.526 RESID 156 (A): CA 52.445 52.445 52.122 0.323 RESID 156 (A): CB 19.256 19.256 18.816 0.440 RESID 157 (M): HA 4.476 4.476 4.842 -0.366 RESID 157 (M): CA 55.401 55.401 54.976 0.425 RESID 158 (A): N 124.828 124.828 124.025 0.803 RESID 158 (A): HA 4.314 4.314 4.750 -0.436 RESID 158 (A): CA 52.511 52.511 51.916 0.595 RESID 158 (A): CB 19.001 19.001 20.013 -1.012 RESID 158 (A): H 8.382 8.382 8.386 -0.004 RESID 159 (D): N 119.418 119.418 120.829 -1.411 RESID 159 (D): HA 4.590 4.590 4.889 -0.299 RESID 159 (D): CA 54.136 54.136 53.647 0.489 RESID 159 (D): CB 41.015 41.015 42.486 -1.471 RESID 159 (D): H 8.312 8.312 8.226 0.086 RESID 160 (K): N 121.604 121.604 120.361 1.243 RESID 160 (K): HA 4.343 4.343 4.658 -0.315 RESID 160 (K): H 8.274 8.274 8.332 -0.058 RESID 161 (R): N 121.611 121.611 121.541 0.070 RESID 161 (R): HA 4.327 4.327 4.452 -0.125 RESID 161 (R): H 8.430 8.430 8.672 -0.242 RESID 162 (G): N 109.606 109.606 111.515 -1.909 RESID 162 (G): CA 45.047 45.047 44.782 0.265 RESID 162 (G): H 8.473 8.473 8.658 -0.185 RESID 163 (D): N 120.187 120.187 120.801 -0.614 RESID 163 (D): HA 4.649 4.649 4.814 -0.165 RESID 163 (D): CA 54.151 54.151 53.654 0.497 RESID 163 (D): H 8.296 8.296 8.225 0.071 RESID 164 (G): N 108.816 108.816 109.580 -0.764 RESID 164 (G): CA 45.367 45.367 45.340 0.027 RESID 164 (G): H 8.458 8.458 8.526 -0.068 RESID 165 (L): N 121.195 121.195 121.235 -0.040 RESID 165 (L): HA 4.316 4.316 4.867 -0.551 RESID 165 (L): CA 55.000 55.000 54.176 0.824 RESID 165 (L): CB 41.932 41.932 44.473 -2.541 RESID 165 (L): H 8.137 8.137 7.873 0.264 RESID 166 (H): N 119.387 119.387 119.054 0.333 RESID 166 (H): HA 4.655 4.655 4.872 -0.217 RESID 166 (H): CA 56.269 56.269 55.784 0.485 RESID 166 (H): CB 30.697 30.697 31.658 -0.961 RESID 166 (H): H 8.270 8.270 8.507 -0.237 RESID 167 (G): N 109.899 109.899 112.167 -2.268 RESID 167 (G): CA 45.105 45.105 44.180 0.925 RESID 167 (G): H 8.276 8.276 8.472 -0.196 RESID 168 (I): N 119.597 119.597 121.175 -1.578 RESID 168 (I): HA 4.323 4.323 4.132 0.191 RESID 168 (I): CA 60.600 60.600 60.032 0.568 RESID 168 (I): CB 38.950 38.950 39.909 -0.959 RESID 168 (I): H 7.962 7.962 8.153 -0.191 RESID 169 (V): N 127.578 127.578 128.866 -1.288 RESID 169 (V): HA 4.280 4.280 4.048 0.232 RESID 169 (V): CA 61.317 61.317 61.813 -0.496 RESID 169 (V): CB 33.402 33.402 31.135 2.267 RESID 169 (V): H 9.011 9.011 8.487 0.524 RESID 170 (S): N 118.596 118.596 120.090 -1.494 RESID 170 (S): HA 5.140 5.140 4.809 0.331 RESID 170 (S): CA 55.985 55.985 56.055 -0.070 RESID 170 (S): CB 65.261 65.261 65.563 -0.302 RESID 170 (S): H 8.242 8.242 7.850 0.392 RESID 171 (C): N 123.783 123.783 123.120 0.663 RESID 171 (C): HA 4.181 4.181 4.152 0.029 RESID 171 (C): CA 59.844 59.844 60.860 -1.016 RESID 171 (C): CB 31.373 31.373 28.623 2.750 RESID 171 (C): H 8.894 8.894 8.518 0.376 RESID 172 (T): N 121.703 121.703 117.632 4.071 RESID 172 (T): HA 4.386 4.386 4.116 0.270 RESID 172 (T): CA 64.667 64.667 64.242 0.425 RESID 172 (T): CB 69.498 69.498 68.859 0.639 RESID 172 (T): H 8.788 8.788 8.215 0.573 RESID 173 (A): N 131.364 131.364 121.506 9.858 RESID 173 (A): HA 4.496 4.496 4.100 0.396 RESID 173 (A): CA 54.025 54.025 53.521 0.504 RESID 173 (A): CB 22.182 22.182 18.629 3.553 RESID 173 (A): H 9.680 9.680 8.078 1.602 RESID 174 (C): N 115.498 115.498 114.717 0.781 RESID 174 (C): HA 4.968 4.968 4.698 0.270 RESID 174 (C): CA 58.094 58.094 59.071 -0.976 RESID 174 (C): CB 33.244 33.244 28.981 4.263 RESID 174 (C): H 8.470 8.470 7.644 0.826 RESID 175 (G): N 112.464 112.464 108.834 3.630 RESID 175 (G): CA 45.706 45.706 45.067 0.639 RESID 175 (G): H 7.884 7.884 7.985 -0.101 RESID 176 (Q): N 121.784 121.784 118.055 3.729 RESID 176 (Q): HA 4.376 4.376 4.460 -0.084 RESID 176 (Q): CA 56.291 56.291 54.505 1.786 RESID 176 (Q): CB 29.341 29.341 31.984 -2.643 RESID 176 (Q): H 8.723 8.723 7.813 0.910 RESID 177 (Q): N 122.900 122.900 124.134 -1.234 RESID 177 (Q): HA 4.530 4.530 4.150 0.380 RESID 177 (Q): CA 56.550 56.550 56.753 -0.203 RESID 177 (Q): CB 28.460 28.460 29.370 -0.910 RESID 177 (Q): H 8.721 8.721 8.635 0.086 RESID 178 (V): N 121.000 121.000 125.803 -4.803 RESID 178 (V): HA 4.524 4.524 3.883 0.641 RESID 178 (V): CA 59.877 59.877 62.428 -2.551 RESID 178 (V): H 8.689 8.689 8.041 0.648 RESID 179 (N): N 121.392 121.392 122.672 -1.280 RESID 179 (N): HA 4.876 4.876 4.318 0.558 RESID 179 (N): CA 52.149 52.149 54.118 -1.969 RESID 179 (N): CB 37.977 37.977 37.512 0.465 RESID 179 (N): H 8.635 8.635 8.203 0.432 RESID 181 (F): HA 4.460 4.460 4.079 0.381 RESID 181 (F): CA 56.998 56.998 59.057 -2.059 RESID 181 (F): CB 38.393 38.393 38.343 0.050 RESID 182 (Q): N 119.300 119.300 122.776 -3.476 RESID 182 (Q): HA 4.518 4.518 4.586 -0.068 RESID 182 (Q): CA 54.342 54.342 54.824 -0.482 RESID 182 (Q): CB 30.350 30.350 32.076 -1.726 RESID 182 (Q): H 7.494 7.494 8.081 -0.587 RESID 183 (K): N 124.516 124.516 123.607 0.909 RESID 183 (K): HA 3.922 3.922 4.416 -0.494 RESID 183 (K): CA 58.312 58.312 56.330 1.982 RESID 183 (K): CB 32.286 32.286 33.198 -0.912 RESID 183 (K): H 8.779 8.779 8.643 0.136 RESID 184 (D): N 116.500 116.500 120.294 -3.794 RESID 184 (D): HA 4.459 4.459 4.438 0.021 RESID 184 (D): CA 54.536 54.536 55.584 -1.048 RESID 184 (D): CB 39.971 39.971 39.864 0.107 RESID 184 (D): H 8.556 8.556 8.872 -0.316 RESID 185 (S): N 111.505 111.505 112.508 -1.003 RESID 185 (S): HA 4.695 4.695 4.712 -0.017 RESID 185 (S): CA 59.747 59.747 57.549 2.198 RESID 185 (S): CB 65.198 65.198 63.732 1.466 RESID 185 (S): H 7.933 7.933 8.423 -0.490 RESID 186 (I): N 113.394 113.394 115.955 -2.561 RESID 186 (I): HA 4.886 4.886 4.916 -0.030 RESID 186 (I): CA 59.579 59.579 60.279 -0.700 RESID 186 (I): CB 41.812 41.812 40.521 1.291 RESID 186 (I): H 7.105 7.105 7.568 -0.463 RESID 187 (Y): N 119.098 119.098 120.554 -1.456 RESID 187 (Y): HA 4.523 4.523 5.214 -0.691 RESID 187 (Y): CA 57.260 57.260 56.109 1.151 RESID 187 (Y): CB 43.440 43.440 41.232 2.208 RESID 187 (Y): H 8.954 8.954 7.669 1.285 RESID 188 (R): N 118.502 118.502 123.665 -5.163 RESID 188 (R): HA 4.637 4.637 4.708 -0.071 RESID 188 (R): CA 54.752 54.752 56.324 -1.572 RESID 188 (R): CB 31.251 31.251 30.400 0.851 RESID 188 (R): H 8.412 8.412 8.698 -0.286 RESID 189 (H): N 126.596 126.596 128.783 -2.187 RESID 189 (H): HA 4.592 4.592 4.889 -0.297 RESID 189 (H): CA 55.721 55.721 55.943 -0.222 RESID 189 (H): CB 32.472 32.472 30.983 1.489 RESID 189 (H): H 9.813 9.813 9.142 0.671 RESID 190 (P): HA 4.298 4.298 4.545 -0.247 RESID 190 (P): CA 65.276 65.276 64.862 0.414 RESID 190 (P): CB 32.851 32.851 32.194 0.657 RESID 191 (S): N 110.003 110.003 113.438 -3.435 RESID 191 (S): HA 4.918 4.918 4.322 0.596 RESID 191 (S): CA 59.031 59.031 61.354 -2.323 RESID 191 (S): CB 65.104 65.104 63.349 1.755 RESID 191 (S): H 8.934 8.934 8.627 0.307 RESID 192 (L): N 120.959 120.959 113.685 7.274 RESID 192 (L): HA 4.129 4.129 4.978 -0.849 RESID 192 (L): CA 55.146 55.146 53.158 1.988 RESID 192 (L): CB 43.996 43.996 42.422 1.574 RESID 192 (L): H 8.649 8.649 6.992 1.657 RESID 193 (Q): N 108.600 108.600 119.346 -10.746 RESID 193 (Q): HA 3.905 3.905 4.100 -0.195 RESID 193 (Q): CA 56.814 56.814 56.598 0.216 RESID 193 (Q): CB 25.034 25.034 27.184 -2.150 RESID 193 (Q): H 8.465 8.465 7.882 0.583 RESID 194 (V): N 105.325 105.325 118.249 -12.924 RESID 194 (V): HA 4.550 4.550 4.491 0.059 RESID 194 (V): CA 58.641 58.641 59.661 -1.020 RESID 194 (V): H 6.256 6.256 7.869 -1.613 RESID 195 (L): N 123.100 123.100 122.511 0.589 RESID 195 (L): HA 4.816 4.816 4.742 0.074 RESID 195 (L): CA 58.182 58.182 54.544 3.638 RESID 195 (L): CB 43.570 43.570 43.168 0.402 RESID 195 (L): H 9.154 9.154 8.547 0.607 RESID 196 (I): N 124.396 124.396 117.200 7.196 RESID 196 (I): HA 6.352 6.352 4.859 1.493 RESID 196 (I): CA 59.230 59.230 58.197 1.033 RESID 196 (I): CB 43.270 43.270 41.875 1.395 RESID 196 (I): H 9.766 9.766 7.820 1.946 RESID 197 (C): N 121.500 121.500 114.842 6.658 RESID 197 (C): HA 5.262 5.262 5.162 0.100 RESID 197 (C): CA 56.703 56.703 56.091 0.612 RESID 197 (C): CB 33.300 33.300 31.440 1.860 RESID 197 (C): H 9.882 9.882 8.255 1.627 RESID 198 (K): N 117.995 117.995 122.257 -4.262 RESID 198 (K): HA 3.989 3.989 4.162 -0.173 RESID 198 (K): CA 59.660 59.660 60.119 -0.459 RESID 198 (K): CB 32.700 32.700 32.214 0.486 RESID 198 (K): H 8.089 8.089 8.637 -0.548 RESID 199 (N): N 119.200 119.200 117.130 2.070 RESID 199 (N): HA 4.514 4.514 4.613 -0.099 RESID 199 (N): CA 56.720 56.720 55.999 0.721 RESID 199 (N): CB 38.167 38.167 38.192 -0.025 RESID 199 (N): H 8.356 8.356 8.618 -0.262 RESID 200 (C): N 126.600 126.600 119.289 7.311 RESID 200 (C): HA 4.181 4.181 3.990 0.191 RESID 200 (C): CA 65.495 65.495 63.318 2.178 RESID 200 (C): CB 28.182 28.182 26.117 2.065 RESID 200 (C): H 9.189 9.189 7.790 1.399 RESID 201 (F): N 121.962 121.962 120.872 1.090 RESID 201 (F): HA 3.870 3.870 4.092 -0.222 RESID 201 (F): CA 62.269 62.269 60.167 2.102 RESID 201 (F): CB 39.167 39.167 38.322 0.845 RESID 201 (F): H 8.826 8.826 8.548 0.278 RESID 202 (K): N 117.400 117.400 120.658 -3.258 RESID 202 (K): HA 3.698 3.698 3.890 -0.192 RESID 202 (K): CA 58.952 58.952 60.009 -1.057 RESID 202 (K): CB 31.542 31.542 32.291 -0.749 RESID 202 (K): H 8.512 8.512 7.928 0.584 RESID 203 (Y): N 120.400 120.400 120.492 -0.092 RESID 203 (Y): HA 4.414 4.414 4.225 0.189 RESID 203 (Y): CA 60.772 60.772 61.342 -0.570 RESID 203 (Y): CB 38.446 38.446 38.673 -0.227 RESID 203 (Y): H 8.133 8.133 7.786 0.347 RESID 204 (Y): N 121.783 121.783 118.260 3.523 RESID 204 (Y): HA 3.495 3.495 4.690 -1.195 RESID 204 (Y): CA 61.950 61.950 58.913 3.037 RESID 204 (Y): CB 38.492 38.492 37.571 0.921 RESID 204 (Y): H 8.765 8.765 7.589 1.176 RESID 205 (M): N 110.800 110.800 116.277 -5.477 RESID 205 (M): HA 4.349 4.349 4.206 0.143 RESID 205 (M): CA 53.505 53.505 56.811 -3.306 RESID 205 (M): CB 30.384 30.384 33.334 -2.950 RESID 205 (M): H 7.771 7.771 8.437 -0.666 RESID 206 (S): N 116.800 116.800 113.230 3.570 RESID 206 (S): HA 3.919 3.919 4.346 -0.427 RESID 206 (S): CA 61.621 61.621 59.805 1.816 RESID 206 (S): CB 62.611 62.611 64.099 -1.488 RESID 206 (S): H 7.581 7.581 8.162 -0.581 RESID 207 (D): N 117.400 117.400 121.268 -3.868 RESID 207 (D): HA 4.572 4.572 4.783 -0.211 RESID 207 (D): CA 53.099 53.099 53.703 -0.604 RESID 207 (D): CB 43.188 43.188 42.753 0.435 RESID 207 (D): H 7.085 7.085 8.158 -1.073 RESID 208 (D): N 119.405 119.405 122.403 -2.998 RESID 208 (D): HA 4.389 4.389 4.973 -0.584 RESID 208 (D): CA 53.900 53.900 53.528 0.372 RESID 208 (D): CB 41.349 41.349 42.972 -1.623 RESID 208 (D): H 8.439 8.439 8.491 -0.052 RESID 209 (I): N 124.698 124.698 120.558 4.140 RESID 209 (I): HA 4.000 4.000 4.364 -0.364 RESID 209 (I): CA 62.278 62.278 59.714 2.564 RESID 209 (I): CB 39.291 39.291 38.314 0.977 RESID 209 (I): H 8.128 8.128 8.417 -0.289 RESID 210 (S): N 126.703 126.703 119.898 6.805 RESID 210 (S): HA 4.365 4.365 4.812 -0.447 RESID 210 (S): CA 57.769 57.769 57.399 0.370 RESID 210 (S): CB 64.991 64.991 65.545 -0.554 RESID 210 (S): H 8.815 8.815 8.431 0.384 RESID 211 (R): N 116.885 116.885 119.000 -2.115 RESID 211 (R): HA 5.042 5.042 4.684 0.358 RESID 211 (R): CA 54.400 54.400 55.773 -1.373 RESID 211 (R): CB 34.284 34.284 31.941 2.343 RESID 211 (R): H 8.365 8.365 8.498 -0.133 RESID 212 (D): N 121.982 121.982 120.406 1.576 RESID 212 (D): HA 4.615 4.615 4.848 -0.233 RESID 212 (D): CA 52.222 52.222 53.338 -1.116 RESID 212 (D): CB 41.502 41.502 44.444 -2.942 RESID 212 (D): H 8.706 8.706 8.258 0.448 RESID 213 (S): N 114.164 114.164 115.360 -1.196 RESID 213 (S): HA 4.212 4.212 4.043 0.169 RESID 213 (S): CA 60.840 60.840 60.639 0.201 RESID 213 (S): CB 62.714 62.714 62.634 0.080 RESID 213 (S): H 8.687 8.687 8.723 -0.036 RESID 214 (D): N 120.899 120.899 122.815 -1.916 RESID 214 (D): HA 4.825 4.825 4.804 0.021 RESID 214 (D): CA 54.211 54.211 53.665 0.546 RESID 214 (D): CB 41.558 41.558 41.159 0.399 RESID 214 (D): H 8.193 8.193 8.285 -0.092 RESID 215 (G): N 108.300 108.300 107.931 0.369 RESID 215 (G): CA 45.397 45.397 46.108 -0.711 RESID 215 (G): H 8.234 8.234 8.330 -0.096 RESID 216 (M): N 120.002 120.002 118.019 1.983 RESID 216 (M): HA 4.972 4.972 4.547 0.425 RESID 216 (M): CA 53.151 53.151 56.559 -3.408 RESID 216 (M): CB 32.311 32.311 35.472 -3.161 RESID 216 (M): H 8.376 8.376 7.471 0.905 RESID 217 (D): N 127.300 127.300 117.500 9.800 RESID 217 (D): HA 4.966 4.966 5.073 -0.107 RESID 217 (D): CA 55.569 55.569 54.493 1.076 RESID 217 (D): H 9.368 9.368 8.254 1.114 RESID 218 (E): N 114.400 114.400 125.833 -11.433 RESID 218 (E): HA 4.156 4.156 4.528 -0.372 RESID 218 (E): CA 55.850 55.850 55.685 0.165 RESID 218 (E): H 8.583 8.583 8.494 0.089 RESID 219 (Q): N 115.500 115.500 117.310 -1.810 RESID 219 (Q): HA 4.311 4.311 4.476 -0.165 RESID 219 (Q): CA 55.346 55.346 55.335 0.011 RESID 219 (Q): H 7.158 7.158 7.738 -0.580 RESID 220 (C): N 122.600 122.600 117.547 5.053 RESID 220 (C): HA 4.077 4.077 5.177 -1.100 RESID 220 (C): CA 57.529 57.529 56.545 0.984 RESID 220 (C): CB 31.972 31.972 30.257 1.715 RESID 220 (C): H 8.248 8.248 8.345 -0.097 RESID 221 (R): N 130.363 130.363 124.038 6.325 RESID 221 (R): HA 4.067 4.067 4.396 -0.329 RESID 221 (R): CA 55.016 55.016 57.783 -2.767 RESID 221 (R): H 9.145 9.145 8.460 0.685 RESID 222 (W): N 124.200 124.200 120.395 3.805 RESID 222 (W): HA 4.436 4.436 4.719 -0.283 RESID 222 (W): CA 60.080 60.080 59.245 0.835 RESID 222 (W): CB 31.194 31.194 30.636 0.558 RESID 222 (W): H 9.689 9.689 8.148 1.541 RESID 223 (C): N 116.297 116.297 110.763 5.534 RESID 223 (C): HA 5.091 5.091 4.984 0.107 RESID 223 (C): CA 59.102 59.102 55.928 3.174 RESID 223 (C): CB 32.338 32.338 27.390 4.948 RESID 223 (C): H 8.822 8.822 7.718 1.104 RESID 224 (A): N 123.112 123.112 123.877 -0.765 RESID 224 (A): HA 4.406 4.406 4.271 0.135 RESID 224 (A): CA 52.851 52.851 53.021 -0.170 RESID 224 (A): CB 17.720 17.720 17.685 0.035 RESID 224 (A): H 8.787 8.787 8.148 0.639 RESID 225 (E): N 118.300 118.300 120.133 -1.833 RESID 225 (E): HA 5.308 5.308 4.472 0.836 RESID 225 (E): CA 53.299 53.299 55.777 -2.478 RESID 225 (E): H 8.541 8.541 8.102 0.439 RESID 226 (G): N 111.995 111.995 109.807 2.188 RESID 226 (G): CA 44.403 44.403 45.003 -0.600 RESID 226 (G): H 9.837 9.837 8.471 1.366 RESID 227 (G): N 106.600 106.600 107.148 -0.548 RESID 227 (G): CA 44.971 44.971 43.969 1.002 RESID 227 (G): H 7.772 7.772 8.329 -0.557 RESID 228 (N): N 124.277 124.277 119.158 5.119 RESID 228 (N): HA 5.081 5.081 4.461 0.620 RESID 228 (N): CA 53.100 53.100 53.883 -0.783 RESID 228 (N): CB 38.084 38.084 38.421 -0.337 RESID 228 (N): H 8.876 8.876 8.521 0.355 RESID 229 (L): N 123.050 123.050 122.231 0.819 RESID 229 (L): HA 4.600 4.600 4.886 -0.286 RESID 229 (L): CA 54.362 54.362 53.384 0.978 RESID 229 (L): CB 43.500 43.500 43.888 -0.388 RESID 229 (L): H 8.901 8.901 8.039 0.862 RESID 230 (I): N 123.552 123.552 122.538 1.014 RESID 230 (I): HA 4.485 4.485 4.017 0.468 RESID 230 (I): CA 60.700 60.700 61.486 -0.785 RESID 230 (I): CB 37.399 37.399 38.406 -1.007 RESID 230 (I): H 9.406 9.406 9.173 0.233 RESID 231 (C): N 124.637 124.637 126.851 -2.214 RESID 231 (C): HA 4.875 4.875 5.406 -0.531 RESID 231 (C): CA 58.359 58.359 58.398 -0.039 RESID 231 (C): CB 29.434 29.434 29.134 0.300 RESID 231 (C): H 8.809 8.809 8.461 0.348 RESID 232 (C): N 125.697 125.697 126.028 -0.331 RESID 232 (C): HA 4.284 4.284 4.750 -0.466 RESID 232 (C): CA 61.884 61.884 58.182 3.702 RESID 232 (C): CB 31.170 31.170 29.942 1.228 RESID 232 (C): H 8.579 8.579 8.883 -0.304 RESID 233 (D): N 123.600 123.600 126.972 -3.372 RESID 233 (D): HA 4.757 4.757 4.578 0.179 RESID 233 (D): CA 56.989 56.989 54.346 2.643 RESID 233 (D): CB 41.629 41.629 39.877 1.752 RESID 233 (D): H 8.577 8.577 8.080 0.497 RESID 234 (F): N 122.100 122.100 116.882 5.218 RESID 234 (F): HA 4.526 4.526 4.618 -0.092 RESID 234 (F): CA 59.909 59.909 58.301 1.608 RESID 234 (F): CB 41.849 41.849 40.241 1.608 RESID 234 (F): H 10.432 10.432 7.200 3.232 RESID 235 (C): N 124.300 124.300 117.259 7.041 RESID 235 (C): HA 5.156 5.156 4.758 0.398 RESID 235 (C): CA 58.045 58.045 58.109 -0.064 RESID 235 (C): CB 31.407 31.407 26.625 4.782 RESID 235 (C): H 8.476 8.476 7.935 0.541 RESID 236 (H): N 112.598 112.598 118.730 -6.132 RESID 236 (H): HA 4.983 4.983 4.184 0.799 RESID 236 (H): CA 55.398 55.398 57.359 -1.961 RESID 236 (H): CB 30.257 30.257 27.418 2.839 RESID 236 (H): H 6.699 6.699 8.014 -1.315 RESID 237 (N): N 123.600 123.600 118.496 5.104 RESID 237 (N): HA 4.801 4.801 4.916 -0.115 RESID 237 (N): CA 55.616 55.616 53.006 2.610 RESID 237 (N): H 9.097 9.097 7.949 1.149 RESID 238 (A): N 122.000 122.000 124.434 -2.434 RESID 238 (A): HA 5.409 5.409 5.372 0.037 RESID 238 (A): CA 50.364 50.364 50.006 0.358 RESID 238 (A): CB 25.070 25.070 22.307 2.763 RESID 238 (A): H 9.885 9.885 8.474 1.411 RESID 239 (F): N 116.707 116.707 121.059 -4.352 RESID 239 (F): HA 6.028 6.028 5.121 0.907 RESID 239 (F): CA 56.217 56.217 56.718 -0.500 RESID 239 (F): CB 44.664 44.664 43.048 1.615 RESID 239 (F): H 9.450 9.450 9.252 0.198 RESID 240 (C): N 126.682 126.682 124.875 1.807 RESID 240 (C): HA 5.622 5.622 4.809 0.813 RESID 240 (C): CA 57.342 57.342 57.832 -0.490 RESID 240 (C): CB 32.257 32.257 29.217 3.040 RESID 240 (C): H 11.309 11.309 9.416 1.893 RESID 241 (K): N 117.865 117.865 124.190 -6.325 RESID 241 (K): HA 3.849 3.849 3.929 -0.080 RESID 241 (K): CA 60.070 60.070 60.146 -0.076 RESID 241 (K): CB 32.798 32.798 32.480 0.319 RESID 241 (K): H 8.230 8.230 8.771 -0.541 RESID 242 (K): N 117.949 117.949 118.561 -0.612 RESID 242 (K): HA 3.978 3.978 4.110 -0.132 RESID 242 (K): CA 60.370 60.370 58.949 1.421 RESID 242 (K): CB 32.316 32.316 31.932 0.384 RESID 242 (K): H 7.945 7.945 8.540 -0.595 RESID 243 (C): N 125.305 125.305 117.453 7.852 RESID 243 (C): HA 3.742 3.742 4.263 -0.521 RESID 243 (C): CA 64.827 64.827 62.958 1.869 RESID 243 (C): CB 28.241 28.241 27.059 1.182 RESID 243 (C): H 9.297 9.297 7.641 1.656 RESID 244 (I): N 119.687 119.687 121.386 -1.699 RESID 244 (I): HA 3.607 3.607 3.895 -0.288 RESID 244 (I): CA 65.950 65.950 65.704 0.246 RESID 244 (I): H 7.997 7.997 7.621 0.376 RESID 245 (L): N 120.280 120.280 121.002 -0.722 RESID 245 (L): HA 3.685 3.685 4.295 -0.610 RESID 245 (L): CA 58.235 58.235 57.597 0.638 RESID 245 (L): CB 41.958 41.958 42.036 -0.078 RESID 245 (L): H 8.810 8.810 8.792 0.018 RESID 246 (R): N 116.901 116.901 116.692 0.209 RESID 246 (R): HA 3.817 3.817 4.131 -0.314 RESID 246 (R): CA 58.980 58.980 57.857 1.123 RESID 246 (R): CB 30.600 30.600 30.172 0.428 RESID 246 (R): H 8.086 8.086 7.664 0.422 RESID 247 (N): N 111.200 111.200 116.452 -5.252 RESID 247 (N): HA 4.603 4.603 4.510 0.093 RESID 247 (N): CA 55.808 55.808 54.696 1.112 RESID 247 (N): CB 42.484 42.484 39.057 3.427 RESID 247 (N): H 7.136 7.136 8.213 -1.077 RESID 248 (L): N 118.807 118.807 117.321 1.486 RESID 248 (L): HA 4.814 4.814 4.435 0.379 RESID 248 (L): CA 55.189 55.189 55.109 0.080 RESID 248 (L): CB 43.698 43.698 43.670 0.028 RESID 248 (L): H 8.515 8.515 7.937 0.578 RESID 249 (G): N 108.000 108.000 106.472 1.528 RESID 249 (G): CA 44.628 44.628 44.605 0.023 RESID 249 (G): H 7.955 7.955 7.591 0.364 RESID 250 (R): N 117.797 117.797 121.506 -3.709 RESID 250 (R): HA 3.843 3.843 4.370 -0.527 RESID 250 (R): CA 58.682 58.682 58.261 0.421 RESID 250 (R): CB 29.860 29.860 30.178 -0.318 RESID 250 (R): H 8.559 8.559 8.645 -0.086 RESID 251 (K): N 120.900 120.900 119.539 1.361 RESID 251 (K): HA 4.156 4.156 4.040 0.116 RESID 251 (K): CA 59.156 59.156 59.269 -0.113 RESID 251 (K): CB 31.360 31.360 31.438 -0.077 RESID 251 (K): H 8.655 8.655 8.553 0.102 RESID 252 (E): N 122.000 122.000 118.611 3.389 RESID 252 (E): HA 4.351 4.351 4.073 0.278 RESID 252 (E): CA 58.582 58.582 59.472 -0.890 RESID 252 (E): CB 28.400 28.400 29.281 -0.881 RESID 252 (E): H 7.705 7.705 8.385 -0.680 RESID 253 (L): N 117.400 117.400 120.210 -2.810 RESID 253 (L): HA 3.917 3.917 3.825 0.092 RESID 253 (L): CA 57.998 57.998 58.062 -0.064 RESID 253 (L): CB 41.482 41.482 41.789 -0.307 RESID 253 (L): H 7.285 7.285 7.721 -0.436 RESID 254 (S): N 112.100 112.100 114.940 -2.840 RESID 254 (S): HA 4.107 4.107 4.133 -0.026 RESID 254 (S): CA 61.603 61.603 61.771 -0.168 RESID 254 (S): CB 62.622 62.622 62.860 -0.238 RESID 254 (S): H 8.326 8.326 8.090 0.236 RESID 255 (T): N 118.151 118.151 119.151 -1.000 RESID 255 (T): HA 4.026 4.026 4.069 -0.043 RESID 255 (T): CA 66.261 66.261 66.622 -0.361 RESID 255 (T): CB 68.735 68.735 68.648 0.087 RESID 255 (T): H 7.972 7.972 7.765 0.207 RESID 256 (I): N 120.100 120.100 122.571 -2.471 RESID 256 (I): HA 3.463 3.463 3.535 -0.072 RESID 256 (I): CA 64.774 64.774 64.763 0.011 RESID 256 (I): CB 37.741 37.741 37.369 0.372 RESID 256 (I): H 7.868 7.868 8.510 -0.642 RESID 257 (M): N 114.876 114.876 116.642 -1.766 RESID 257 (M): HA 4.211 4.211 4.044 0.167 RESID 257 (M): CA 55.691 55.691 58.382 -2.691 RESID 257 (M): CB 32.000 32.000 32.698 -0.698 RESID 257 (M): H 7.606 7.606 7.480 0.126 RESID 258 (D): N 119.976 119.976 117.979 1.997 RESID 258 (D): HA 4.538 4.538 4.791 -0.253 RESID 258 (D): CA 54.912 54.912 53.897 1.016 RESID 258 (D): CB 41.500 41.500 40.015 1.485 RESID 258 (D): H 7.444 7.444 7.601 -0.157 RESID 259 (E): N 124.388 124.388 121.072 3.316 RESID 259 (E): HA 4.287 4.287 4.464 -0.177 RESID 259 (E): CA 57.571 57.571 54.929 2.642 RESID 259 (E): CB 29.542 29.542 30.093 -0.551 RESID 259 (E): H 8.559 8.559 8.083 0.476 RESID 260 (N): N 117.201 117.201 117.252 -0.051 RESID 260 (N): HA 4.742 4.742 4.394 0.348 RESID 260 (N): CA 53.743 53.743 53.985 -0.242 RESID 260 (N): CB 38.918 38.918 37.388 1.530 RESID 260 (N): H 8.673 8.673 8.618 0.055 RESID 261 (N): N 117.900 117.900 111.972 5.928 RESID 261 (N): HA 4.985 4.985 4.256 0.729 RESID 261 (N): CA 52.302 52.302 54.712 -2.409 RESID 261 (N): CB 40.614 40.614 37.745 2.869 RESID 261 (N): H 7.956 7.956 8.731 -0.775 RESID 262 (Q): N 121.500 121.500 115.273 6.227 RESID 262 (Q): HA 4.608 4.608 4.030 0.578 RESID 262 (Q): CA 55.776 55.776 54.406 1.370 RESID 262 (Q): CB 30.558 30.558 29.727 0.831 RESID 262 (Q): H 8.493 8.493 7.728 0.765 RESID 263 (W): N 128.056 128.056 122.942 5.114 RESID 263 (W): HA 4.971 4.971 4.922 0.049 RESID 263 (W): CA 58.097 58.097 57.518 0.579 RESID 263 (W): CB 30.493 30.493 30.447 0.046 RESID 263 (W): H 10.497 10.497 7.667 2.830 RESID 264 (Y): N 126.600 126.600 124.915 1.685 RESID 264 (Y): HA 4.402 4.402 4.388 0.014 RESID 264 (Y): CA 56.671 56.671 58.399 -1.728 RESID 264 (Y): CB 39.008 39.008 40.616 -1.608 RESID 264 (Y): H 7.545 7.545 8.092 -0.547 RESID 265 (C): N 124.622 124.622 114.626 9.996 RESID 265 (C): H 8.586 8.586 8.379 0.207 RESID 266 (Y): HA 4.192 4.192 4.791 -0.599 RESID 266 (Y): CA 57.715 57.715 56.536 1.179 RESID 266 (Y): CB 37.920 37.920 36.577 1.343 RESID 267 (I): N 119.504 119.504 119.680 -0.176 RESID 267 (I): HA 3.950 3.950 4.693 -0.743 RESID 267 (I): CA 61.249 61.249 60.951 0.298 RESID 267 (I): CB 35.533 35.533 38.554 -3.021 RESID 267 (I): H 9.160 9.160 7.468 1.692 RESID 268 (C): N 124.100 124.100 118.370 5.730 RESID 268 (C): HA 3.814 3.814 4.176 -0.362 RESID 268 (C): CA 65.300 65.300 61.653 3.647 RESID 268 (C): CB 29.721 29.721 27.090 2.631 RESID 268 (C): H 7.818 7.818 8.244 -0.426 RESID 269 (H): N 117.127 117.127 111.226 5.901 RESID 269 (H): HA 5.129 5.129 4.655 0.474 RESID 269 (H): CA 52.161 52.161 53.032 -0.871 RESID 269 (H): CB 31.192 31.192 28.798 2.394 RESID 269 (H): H 8.953 8.953 7.789 1.164 RESID 270 (P): HA 4.942 4.942 4.456 0.486 RESID 270 (P): CA 63.308 63.308 63.544 -0.236 RESID 270 (P): CB 32.642 32.642 31.517 1.125 RESID 271 (E): N 123.504 123.504 123.183 0.321 RESID 271 (E): HA 4.020 4.020 4.333 -0.313 RESID 271 (E): CA 61.869 61.869 58.222 3.647 RESID 271 (E): CB 27.051 27.051 29.079 -2.028 RESID 271 (E): H 8.402 8.402 8.083 0.319 RESID 272 (P): HA 4.542 4.542 4.554 -0.012 RESID 272 (P): CA 65.359 65.359 63.694 1.665 RESID 272 (P): CB 32.142 32.142 31.474 0.668 RESID 273 (L): N 112.296 112.296 114.181 -1.885 RESID 273 (L): HA 4.474 4.474 4.888 -0.414 RESID 273 (L): CB 41.542 41.542 41.878 -0.336 RESID 273 (L): H 8.090 8.090 7.419 0.671 RESID 274 (L): N 121.388 121.388 123.970 -2.582 RESID 274 (L): HA 4.027 4.027 4.001 0.026 RESID 274 (L): CA 59.301 59.301 58.825 0.476 RESID 274 (L): CB 42.100 42.100 40.626 1.474 RESID 274 (L): H 7.823 7.823 8.354 -0.531 RESID 275 (D): N 118.600 118.600 116.949 1.651 RESID 275 (D): HA 4.541 4.541 4.363 0.178 RESID 275 (D): CA 57.703 57.703 56.757 0.946 RESID 275 (D): CB 39.443 39.443 39.773 -0.330 RESID 275 (D): H 8.694 8.694 8.557 0.137 RESID 276 (L): N 123.192 123.192 120.874 2.318 RESID 276 (L): HA 4.392 4.392 4.054 0.338 RESID 276 (L): CA 57.971 57.971 57.669 0.302 RESID 276 (L): CB 42.542 42.542 42.013 0.529 RESID 276 (L): H 8.013 8.013 7.205 0.808 RESID 277 (V): N 126.898 126.898 118.753 8.145 RESID 277 (V): HA 3.855 3.855 3.545 0.310 RESID 277 (V): CA 66.663 66.663 67.013 -0.350 RESID 277 (V): CB 32.058 32.058 31.550 0.508 RESID 277 (V): H 8.781 8.781 7.828 0.953 RESID 278 (T): N 117.500 117.500 116.118 1.382 RESID 278 (T): HA 4.030 4.030 3.884 0.146 RESID 278 (T): CA 66.589 66.589 67.161 -0.572 RESID 278 (T): CB 68.410 68.410 68.223 0.187 RESID 278 (T): H 8.722 8.722 8.103 0.619 RESID 279 (A): N 124.700 124.700 124.775 -0.075 RESID 279 (A): HA 4.261 4.261 4.074 0.187 RESID 279 (A): CA 55.296 55.296 54.840 0.456 RESID 279 (A): CB 17.949 17.949 17.863 0.087 RESID 279 (A): H 8.239 8.239 7.676 0.563 RESID 280 (C): N 119.276 119.276 117.626 1.650 RESID 280 (C): HA 4.114 4.114 3.924 0.190 RESID 280 (C): CA 62.103 62.103 63.289 -1.186 RESID 280 (C): CB 26.496 26.496 26.758 -0.262 RESID 280 (C): H 8.128 8.128 7.787 0.341 RESID 281 (N): N 118.000 118.000 118.590 -0.590 RESID 281 (N): HA 4.560 4.560 4.584 -0.024 RESID 281 (N): CA 56.139 56.139 56.583 -0.444 RESID 281 (N): CB 36.965 36.965 38.195 -1.230 RESID 281 (N): H 8.725 8.725 7.971 0.754 RESID 282 (S): N 116.601 116.601 117.330 -0.729 RESID 282 (S): HA 4.363 4.363 4.163 0.200 RESID 282 (S): CA 61.899 61.899 61.650 0.249 RESID 282 (S): CB 62.630 62.630 63.044 -0.414 RESID 282 (S): H 8.542 8.542 7.763 0.779 RESID 283 (V): N 123.272 123.272 121.897 1.375 RESID 283 (V): HA 3.677 3.677 3.496 0.181 RESID 283 (V): CA 66.508 66.508 66.380 0.128 RESID 283 (V): CB 31.218 31.218 30.945 0.273 RESID 283 (V): H 7.990 7.990 8.084 -0.094 RESID 284 (F): N 118.594 118.594 119.623 -1.029 RESID 284 (F): HA 4.013 4.013 4.272 -0.259 RESID 284 (F): CA 63.500 63.500 61.586 1.915 RESID 284 (F): CB 38.996 38.996 38.116 0.880 RESID 284 (F): H 8.190 8.190 7.872 0.318 RESID 285 (E): N 120.905 120.905 120.007 0.898 RESID 285 (E): HA 4.205 4.205 4.055 0.150 RESID 285 (E): CA 59.214 59.214 59.492 -0.278 RESID 285 (E): CB 29.500 29.500 29.345 0.155 RESID 285 (E): H 8.699 8.699 8.669 0.030 RESID 286 (N): N 117.997 117.997 118.104 -0.107 RESID 286 (N): HA 4.595 4.595 4.684 -0.089 RESID 286 (N): CA 55.615 55.615 55.923 -0.308 RESID 286 (N): CB 38.852 38.852 38.863 -0.011 RESID 286 (N): H 8.082 8.082 8.084 -0.002 RESID 287 (L): N 120.800 120.800 121.977 -1.177 RESID 287 (L): HA 4.117 4.117 4.397 -0.280 RESID 287 (L): CA 57.798 57.798 58.109 -0.311 RESID 287 (L): H 7.904 7.904 8.464 -0.560 RESID 288 (E): N 118.200 118.200 119.198 -0.998 RESID 288 (E): HA 4.079 4.079 3.984 0.095 RESID 288 (E): CA 58.997 58.997 60.057 -1.060 RESID 288 (E): CB 29.242 29.242 29.298 -0.056 RESID 288 (E): H 8.157 8.157 8.535 -0.378 RESID 289 (Q): N 117.400 117.400 117.887 -0.487 RESID 289 (Q): HA 4.174 4.174 4.105 0.069 RESID 289 (Q): CA 57.989 57.989 58.436 -0.447 RESID 289 (Q): CB 28.080 28.080 28.585 -0.506 RESID 289 (Q): H 7.869 7.869 7.718 0.151 RESID 290 (L): N 121.000 121.000 122.008 -1.008 RESID 290 (L): HA 4.173 4.173 3.921 0.252 RESID 290 (L): CA 57.138 57.138 58.011 -0.873 RESID 290 (L): CB 42.000 42.000 41.870 0.131 RESID 290 (L): H 7.968 7.968 8.086 -0.118 RESID 291 (L): N 118.900 118.900 117.916 0.984 RESID 291 (L): HA 4.241 4.241 4.083 0.158 RESID 291 (L): CA 56.360 56.360 57.434 -1.074 RESID 291 (L): CB 41.472 41.472 42.270 -0.798 RESID 291 (L): H 8.154 8.154 7.735 0.419 RESID 292 (Q): N 117.993 117.993 116.181 1.812 RESID 292 (Q): HA 4.272 4.272 4.469 -0.197 RESID 292 (Q): CA 56.632 56.632 54.940 1.692 RESID 292 (Q): CB 28.584 28.584 29.178 -0.594 RESID 292 (Q): H 7.896 7.896 7.567 0.329 RESID 293 (Q): N 118.889 118.889 120.125 -1.236 RESID 293 (Q): HA 4.269 4.269 4.503 -0.234 RESID 293 (Q): CA 56.454 56.454 55.523 0.931 RESID 293 (Q): CB 29.069 29.069 29.576 -0.507 RESID 293 (Q): H 8.091 8.091 7.381 0.710 RESID 294 (N): N 118.604 118.604 123.552 -4.948 RESID 294 (N): HA 4.759 4.759 4.816 -0.057 RESID 294 (N): CA 53.221 53.221 54.192 -0.971 RESID 294 (N): CB 38.733 38.733 39.870 -1.137 RESID 294 (N): H 8.273 8.273 8.615 -0.342 RESID 295 (K): N 121.685 121.685 121.002 0.683 RESID 295 (K): HA 4.360 4.360 4.491 -0.131 RESID 295 (K): CA 56.173 56.173 56.405 -0.232 RESID 295 (K): CB 32.535 32.535 32.827 -0.292 RESID 295 (K): H 8.089 8.089 8.236 -0.147 N HA C CA CB H RESID 157 (M): ----- -0.366 ----- 0.425 ----- ----- RESID 158 (A): 0.803 -0.436 ----- 0.595 -1.012 -0.004 RESID 159 (D): -1.411 -0.299 ----- 0.489 -1.471 0.086 RESID 160 (K): 1.243 -0.315 ----- ----- ----- -0.058 RESID 161 (R): 0.070 -0.125 ----- ----- ----- -0.242 RESID 162 (G): -1.909 ----- ----- 0.265 ----- -0.185 RESID 163 (D): -0.614 -0.165 ----- 0.497 ----- 0.071 RESID 164 (G): -0.764 ----- ----- 0.027 ----- -0.068 RESID 165 (L): -0.040 -0.551 ----- 0.824 -2.541 0.264 RESID 166 (H): 0.333 -0.217 ----- 0.485 -0.961 -0.237 RESID 167 (G): -2.268 ----- ----- 0.925 ----- -0.196 RESID 168 (I): -1.578 0.191 ----- 0.568 -0.959 -0.191 RESID 169 (V): -1.288 0.232 ----- -0.496 2.267 0.524 RESID 170 (S): -1.494 0.331 ----- -0.070 -0.302 0.392 RESID 171 (C): 0.663 0.029 ----- -1.016 2.750 0.376 RESID 172 (T): 4.071 0.270 ----- 0.425 0.639 0.573 RESID 173 (A): 9.858 0.396 ----- 0.504 3.553 1.602 RESID 174 (C): 0.781 0.270 ----- -0.976 4.263 0.826 RESID 175 (G): 3.630 ----- ----- 0.639 ----- -0.101 RESID 176 (Q): 3.729 -0.084 ----- 1.786 -2.643 0.910 RESID 177 (Q): -1.234 0.380 ----- -0.203 -0.910 0.086 RESID 178 (V): -4.803 0.641 ----- -2.551 ----- 0.648 RESID 179 (N): -1.280 0.558 ----- -1.969 0.465 0.432 RESID 181 (F): ----- 0.381 ----- -2.059 0.050 ----- RESID 182 (Q): -3.476 -0.068 ----- -0.482 -1.726 -0.587 RESID 183 (K): 0.909 -0.494 ----- 1.982 -0.912 0.136 RESID 184 (D): -3.794 0.021 ----- -1.048 0.107 -0.316 RESID 185 (S): -1.003 -0.017 ----- 2.198 1.466 -0.490 RESID 186 (I): -2.561 -0.030 ----- -0.700 1.291 -0.463 RESID 187 (Y): -1.456 -0.691 ----- 1.151 2.208 1.285 RESID 188 (R): -5.163 -0.071 ----- -1.572 0.851 -0.286 RESID 189 (H): -2.187 -0.297 ----- -0.222 1.489 0.671 RESID 190 (P): ----- -0.247 ----- 0.414 0.657 ----- RESID 191 (S): -3.435 0.596 ----- -2.323 1.755 0.307 RESID 192 (L): 7.274 -0.849 ----- 1.988 1.574 1.657 RESID 193 (Q): -10.746 -0.195 ----- 0.216 -2.150 0.583 RESID 194 (V): -12.924 0.059 ----- -1.020 ----- -1.613 RESID 195 (L): 0.589 0.074 ----- 3.638 0.402 0.607 RESID 196 (I): 7.196 1.493 ----- 1.033 1.395 1.946 RESID 197 (C): 6.658 0.100 ----- 0.612 1.860 1.627 RESID 198 (K): -4.262 -0.173 ----- -0.459 0.486 -0.548 RESID 199 (N): 2.070 -0.099 ----- 0.721 -0.025 -0.262 RESID 200 (C): 7.311 0.191 ----- 2.178 2.065 1.399 RESID 201 (F): 1.090 -0.222 ----- 2.102 0.845 0.278 RESID 202 (K): -3.258 -0.192 ----- -1.057 -0.749 0.584 RESID 203 (Y): -0.092 0.189 ----- -0.570 -0.227 0.347 RESID 204 (Y): 3.523 -1.195 ----- 3.037 0.921 1.176 RESID 205 (M): -5.477 0.143 ----- -3.306 -2.950 -0.666 RESID 206 (S): 3.570 -0.427 ----- 1.816 -1.488 -0.581 RESID 207 (D): -3.868 -0.211 ----- -0.604 0.435 -1.073 RESID 208 (D): -2.998 -0.584 ----- 0.372 -1.623 -0.052 RESID 209 (I): 4.140 -0.364 ----- 2.564 0.977 -0.289 RESID 210 (S): 6.805 -0.447 ----- 0.370 -0.554 0.384 RESID 211 (R): -2.115 0.358 ----- -1.373 2.343 -0.133 RESID 212 (D): 1.576 -0.233 ----- -1.116 -2.942 0.448 RESID 213 (S): -1.196 0.169 ----- 0.201 0.080 -0.036 RESID 214 (D): -1.916 0.021 ----- 0.546 0.399 -0.092 RESID 215 (G): 0.369 ----- ----- -0.711 ----- -0.096 RESID 216 (M): 1.983 0.425 ----- -3.408 -3.161 0.905 RESID 217 (D): 9.800 -0.107 ----- 1.076 ----- 1.114 RESID 218 (E): -11.433 -0.372 ----- 0.165 ----- 0.089 RESID 219 (Q): -1.810 -0.165 ----- 0.011 ----- -0.580 RESID 220 (C): 5.053 -1.100 ----- 0.984 1.715 -0.097 RESID 221 (R): 6.325 -0.329 ----- -2.767 ----- 0.685 RESID 222 (W): 3.805 -0.283 ----- 0.835 0.558 1.541 RESID 223 (C): 5.534 0.107 ----- 3.174 4.948 1.104 RESID 224 (A): -0.765 0.135 ----- -0.170 0.035 0.639 RESID 225 (E): -1.833 0.836 ----- -2.478 ----- 0.439 RESID 226 (G): 2.188 ----- ----- -0.600 ----- 1.366 RESID 227 (G): -0.548 ----- ----- 1.002 ----- -0.557 RESID 228 (N): 5.119 0.620 ----- -0.783 -0.337 0.355 RESID 229 (L): 0.819 -0.286 ----- 0.978 -0.388 0.862 RESID 230 (I): 1.014 0.468 ----- -0.785 -1.007 0.233 RESID 231 (C): -2.214 -0.531 ----- -0.039 0.300 0.348 RESID 232 (C): -0.331 -0.466 ----- 3.702 1.228 -0.304 RESID 233 (D): -3.372 0.179 ----- 2.643 1.752 0.497 RESID 234 (F): 5.218 -0.092 ----- 1.608 1.608 3.232 RESID 235 (C): 7.041 0.398 ----- -0.064 4.782 0.541 RESID 236 (H): -6.132 0.799 ----- -1.961 2.839 -1.315 RESID 237 (N): 5.104 -0.115 ----- 2.610 ----- 1.149 RESID 238 (A): -2.434 0.037 ----- 0.358 2.763 1.411 RESID 239 (F): -4.352 0.907 ----- -0.500 1.615 0.198 RESID 240 (C): 1.807 0.813 ----- -0.490 3.040 1.893 RESID 241 (K): -6.325 -0.080 ----- -0.076 0.319 -0.541 RESID 242 (K): -0.612 -0.132 ----- 1.421 0.384 -0.595 RESID 243 (C): 7.852 -0.521 ----- 1.869 1.182 1.656 RESID 244 (I): -1.699 -0.288 ----- 0.246 ----- 0.376 RESID 245 (L): -0.722 -0.610 ----- 0.638 -0.078 0.018 RESID 246 (R): 0.209 -0.314 ----- 1.123 0.428 0.422 RESID 247 (N): -5.252 0.093 ----- 1.112 3.427 -1.077 RESID 248 (L): 1.486 0.379 ----- 0.080 0.028 0.578 RESID 249 (G): 1.528 ----- ----- 0.023 ----- 0.364 RESID 250 (R): -3.709 -0.527 ----- 0.421 -0.318 -0.086 RESID 251 (K): 1.361 0.116 ----- -0.113 -0.077 0.102 RESID 252 (E): 3.389 0.278 ----- -0.890 -0.881 -0.680 RESID 253 (L): -2.810 0.092 ----- -0.064 -0.307 -0.436 RESID 254 (S): -2.840 -0.026 ----- -0.168 -0.238 0.236 RESID 255 (T): -1.000 -0.043 ----- -0.361 0.087 0.207 RESID 256 (I): -2.471 -0.072 ----- 0.011 0.372 -0.642 RESID 257 (M): -1.766 0.167 ----- -2.691 -0.698 0.126 RESID 258 (D): 1.997 -0.253 ----- 1.016 1.485 -0.157 RESID 259 (E): 3.316 -0.177 ----- 2.642 -0.551 0.476 RESID 260 (N): -0.051 0.348 ----- -0.242 1.530 0.055 RESID 261 (N): 5.928 0.729 ----- -2.409 2.869 -0.775 RESID 262 (Q): 6.227 0.578 ----- 1.370 0.831 0.765 RESID 263 (W): 5.114 0.049 ----- 0.579 0.046 2.830 RESID 264 (Y): 1.685 0.014 ----- -1.728 -1.608 -0.547 RESID 265 (C): 9.996 ----- ----- ----- ----- 0.207 RESID 266 (Y): ----- -0.599 ----- 1.179 1.343 ----- RESID 267 (I): -0.176 -0.743 ----- 0.298 -3.021 1.692 RESID 268 (C): 5.730 -0.362 ----- 3.647 2.631 -0.426 RESID 269 (H): 5.901 0.474 ----- -0.871 2.394 1.164 RESID 270 (P): ----- 0.486 ----- -0.236 1.125 ----- RESID 271 (E): 0.321 -0.313 ----- 3.647 -2.028 0.319 RESID 272 (P): ----- -0.012 ----- 1.665 0.668 ----- RESID 273 (L): -1.885 -0.414 ----- ----- -0.336 0.671 RESID 274 (L): -2.582 0.026 ----- 0.476 1.474 -0.531 RESID 275 (D): 1.651 0.178 ----- 0.946 -0.330 0.137 RESID 276 (L): 2.318 0.338 ----- 0.302 0.529 0.808 RESID 277 (V): 8.145 0.310 ----- -0.350 0.508 0.953 RESID 278 (T): 1.382 0.146 ----- -0.572 0.187 0.619 RESID 279 (A): -0.075 0.187 ----- 0.456 0.087 0.563 RESID 280 (C): 1.650 0.190 ----- -1.186 -0.262 0.341 RESID 281 (N): -0.590 -0.024 ----- -0.444 -1.230 0.754 RESID 282 (S): -0.729 0.200 ----- 0.249 -0.414 0.779 RESID 283 (V): 1.375 0.181 ----- 0.128 0.273 -0.094 RESID 284 (F): -1.029 -0.259 ----- 1.915 0.880 0.318 RESID 285 (E): 0.898 0.150 ----- -0.278 0.155 0.030 RESID 286 (N): -0.107 -0.089 ----- -0.308 -0.011 -0.002 RESID 287 (L): -1.177 -0.280 ----- -0.311 ----- -0.560 RESID 288 (E): -0.998 0.095 ----- -1.060 -0.056 -0.378 RESID 289 (Q): -0.487 0.069 ----- -0.447 -0.506 0.151 RESID 290 (L): -1.008 0.252 ----- -0.873 0.131 -0.118 RESID 291 (L): 0.984 0.158 ----- -1.074 -0.798 0.419 RESID 292 (Q): 1.812 -0.197 ----- 1.692 -0.594 0.329 RESID 293 (Q): -1.236 -0.234 ----- 0.931 -0.507 0.710 RESID 294 (N): -4.948 -0.057 ----- -0.971 -1.137 -0.342 RESID 295 (K): 0.683 -0.131 ----- -0.232 -0.292 -0.147 DATA CS_STAT_INFO N RMS: 4.002 ppm Count: 132 Average Difference: -0.378 +/- 4.000 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 146 Average Difference: -0.015 +/- 0.403 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: 1.413 ppm Count: 135 Average Difference: -0.202 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.602 ppm Count: 116 Average Difference: -0.373 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.802 ppm Count: 132 Average Difference: -0.289 +/- 0.751 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.842 -0.455 RESID 156 (A): CA 52.445 52.445 52.520 -0.075 RESID 156 (A): CB 19.256 19.256 18.768 0.488 RESID 157 (M): HA 4.476 4.476 5.010 -0.534 RESID 157 (M): CA 55.401 55.401 55.058 0.343 RESID 158 (A): N 124.828 124.828 123.520 1.308 RESID 158 (A): HA 4.314 4.314 4.642 -0.328 RESID 158 (A): CA 52.511 52.511 51.760 0.751 RESID 158 (A): CB 19.001 19.001 20.438 -1.437 RESID 158 (A): H 8.382 8.382 8.398 -0.016 RESID 159 (D): N 119.418 119.418 120.468 -1.050 RESID 159 (D): HA 4.590 4.590 4.830 -0.240 RESID 159 (D): CA 54.136 54.136 54.220 -0.084 RESID 159 (D): CB 41.015 41.015 41.081 -0.066 RESID 159 (D): H 8.312 8.312 8.322 -0.010 RESID 160 (K): N 121.604 121.604 122.922 -1.318 RESID 160 (K): HA 4.343 4.343 4.789 -0.446 RESID 160 (K): H 8.274 8.274 8.386 -0.112 RESID 161 (R): N 121.611 121.611 119.314 2.297 RESID 161 (R): HA 4.327 4.327 4.439 -0.112 RESID 161 (R): H 8.430 8.430 8.353 0.077 RESID 162 (G): N 109.606 109.606 109.699 -0.093 RESID 162 (G): CA 45.047 45.047 44.971 0.076 RESID 162 (G): H 8.473 8.473 8.020 0.453 RESID 163 (D): N 120.187 120.187 120.108 0.079 RESID 163 (D): HA 4.649 4.649 4.767 -0.118 RESID 163 (D): CA 54.151 54.151 53.499 0.652 RESID 163 (D): H 8.296 8.296 7.757 0.539 RESID 164 (G): N 108.816 108.816 108.924 -0.108 RESID 164 (G): CA 45.367 45.367 44.944 0.423 RESID 164 (G): H 8.458 8.458 8.570 -0.112 RESID 165 (L): N 121.195 121.195 122.977 -1.782 RESID 165 (L): HA 4.316 4.316 4.673 -0.357 RESID 165 (L): CA 55.000 55.000 55.165 -0.165 RESID 165 (L): CB 41.932 41.932 42.583 -0.651 RESID 165 (L): H 8.137 8.137 8.058 0.079 RESID 166 (H): N 119.387 119.387 123.749 -4.362 RESID 166 (H): HA 4.655 4.655 4.747 -0.092 RESID 166 (H): CA 56.269 56.269 56.253 0.016 RESID 166 (H): CB 30.697 30.697 31.597 -0.900 RESID 166 (H): H 8.270 8.270 8.619 -0.349 RESID 167 (G): N 109.899 109.899 114.465 -4.566 RESID 167 (G): CA 45.105 45.105 45.069 0.036 RESID 167 (G): H 8.276 8.276 8.326 -0.050 RESID 168 (I): N 119.597 119.597 121.597 -2.000 RESID 168 (I): HA 4.323 4.323 4.383 -0.060 RESID 168 (I): CA 60.600 60.600 59.528 1.072 RESID 168 (I): CB 38.950 38.950 41.825 -2.875 RESID 168 (I): H 7.962 7.962 8.165 -0.203 RESID 169 (V): N 127.578 127.578 125.935 1.643 RESID 169 (V): HA 4.280 4.280 4.107 0.173 RESID 169 (V): CA 61.317 61.317 62.404 -1.087 RESID 169 (V): CB 33.402 33.402 29.976 3.426 RESID 169 (V): H 9.011 9.011 8.514 0.497 RESID 170 (S): N 118.596 118.596 120.507 -1.911 RESID 170 (S): HA 5.140 5.140 4.751 0.389 RESID 170 (S): CA 55.985 55.985 56.376 -0.391 RESID 170 (S): CB 65.261 65.261 65.621 -0.359 RESID 170 (S): H 8.242 8.242 7.801 0.441 RESID 171 (C): N 123.783 123.783 122.507 1.276 RESID 171 (C): HA 4.181 4.181 4.233 -0.052 RESID 171 (C): CA 59.844 59.844 60.547 -0.703 RESID 171 (C): CB 31.373 31.373 28.355 3.018 RESID 171 (C): H 8.894 8.894 8.471 0.423 RESID 172 (T): N 121.703 121.703 120.299 1.404 RESID 172 (T): HA 4.386 4.386 4.077 0.309 RESID 172 (T): CA 64.667 64.667 64.808 -0.141 RESID 172 (T): CB 69.498 69.498 68.655 0.843 RESID 172 (T): H 8.788 8.788 8.315 0.473 RESID 173 (A): N 131.364 131.364 121.676 9.688 RESID 173 (A): HA 4.496 4.496 4.030 0.466 RESID 173 (A): CA 54.025 54.025 53.642 0.383 RESID 173 (A): CB 22.182 22.182 18.253 3.929 RESID 173 (A): H 9.680 9.680 7.961 1.719 RESID 174 (C): N 115.498 115.498 115.117 0.381 RESID 174 (C): HA 4.968 4.968 4.464 0.504 RESID 174 (C): CA 58.094 58.094 59.895 -1.801 RESID 174 (C): CB 33.244 33.244 29.543 3.701 RESID 174 (C): H 8.470 8.470 7.648 0.822 RESID 175 (G): N 112.464 112.464 108.489 3.975 RESID 175 (G): CA 45.706 45.706 45.026 0.680 RESID 175 (G): H 7.884 7.884 7.994 -0.110 RESID 176 (Q): N 121.784 121.784 118.146 3.638 RESID 176 (Q): HA 4.376 4.376 4.465 -0.089 RESID 176 (Q): CA 56.291 56.291 54.630 1.661 RESID 176 (Q): CB 29.341 29.341 32.088 -2.747 RESID 176 (Q): H 8.723 8.723 7.841 0.882 RESID 177 (Q): N 122.900 122.900 122.987 -0.087 RESID 177 (Q): HA 4.530 4.530 4.241 0.289 RESID 177 (Q): CA 56.550 56.550 57.191 -0.641 RESID 177 (Q): CB 28.460 28.460 29.383 -0.923 RESID 177 (Q): H 8.721 8.721 8.626 0.095 RESID 178 (V): N 121.000 121.000 124.938 -3.938 RESID 178 (V): HA 4.524 4.524 4.012 0.512 RESID 178 (V): CA 59.877 59.877 61.999 -2.123 RESID 178 (V): H 8.689 8.689 7.928 0.761 RESID 179 (N): N 121.392 121.392 121.965 -0.573 RESID 179 (N): HA 4.876 4.876 4.290 0.586 RESID 179 (N): CA 52.149 52.149 54.239 -2.090 RESID 179 (N): CB 37.977 37.977 37.967 0.010 RESID 179 (N): H 8.635 8.635 8.207 0.428 RESID 181 (F): HA 4.460 4.460 4.584 -0.124 RESID 181 (F): CA 56.998 56.998 57.004 -0.006 RESID 181 (F): CB 38.393 38.393 39.825 -1.432 RESID 182 (Q): N 119.300 119.300 125.725 -6.425 RESID 182 (Q): HA 4.518 4.518 4.653 -0.135 RESID 182 (Q): CA 54.342 54.342 54.726 -0.384 RESID 182 (Q): CB 30.350 30.350 31.558 -1.208 RESID 182 (Q): H 7.494 7.494 8.438 -0.944 RESID 183 (K): N 124.516 124.516 126.059 -1.543 RESID 183 (K): HA 3.922 3.922 4.298 -0.376 RESID 183 (K): CA 58.312 58.312 56.832 1.480 RESID 183 (K): CB 32.286 32.286 33.145 -0.859 RESID 183 (K): H 8.779 8.779 8.520 0.259 RESID 184 (D): N 116.500 116.500 120.284 -3.784 RESID 184 (D): HA 4.459 4.459 4.388 0.071 RESID 184 (D): CA 54.536 54.536 55.555 -1.019 RESID 184 (D): CB 39.971 39.971 40.219 -0.248 RESID 184 (D): H 8.556 8.556 8.637 -0.081 RESID 185 (S): N 111.505 111.505 111.369 0.136 RESID 185 (S): HA 4.695 4.695 4.721 -0.026 RESID 185 (S): CA 59.747 59.747 56.923 2.824 RESID 185 (S): CB 65.198 65.198 63.129 2.069 RESID 185 (S): H 7.933 7.933 7.970 -0.037 RESID 186 (I): N 113.394 113.394 114.654 -1.260 RESID 186 (I): HA 4.886 4.886 4.626 0.260 RESID 186 (I): CA 59.579 59.579 60.103 -0.524 RESID 186 (I): CB 41.812 41.812 40.452 1.360 RESID 186 (I): H 7.105 7.105 7.271 -0.166 RESID 187 (Y): N 119.098 119.098 120.655 -1.557 RESID 187 (Y): HA 4.523 4.523 4.738 -0.215 RESID 187 (Y): CA 57.260 57.260 56.883 0.377 RESID 187 (Y): CB 43.440 43.440 42.510 0.930 RESID 187 (Y): H 8.954 8.954 8.194 0.760 RESID 188 (R): N 118.502 118.502 124.539 -6.037 RESID 188 (R): HA 4.637 4.637 5.119 -0.482 RESID 188 (R): CA 54.752 54.752 55.385 -0.633 RESID 188 (R): CB 31.251 31.251 30.543 0.708 RESID 188 (R): H 8.412 8.412 8.660 -0.248 RESID 189 (H): N 126.596 126.596 128.902 -2.306 RESID 189 (H): HA 4.592 4.592 4.889 -0.297 RESID 189 (H): CA 55.721 55.721 56.176 -0.455 RESID 189 (H): CB 32.472 32.472 31.193 1.279 RESID 189 (H): H 9.813 9.813 8.779 1.034 RESID 190 (P): HA 4.298 4.298 4.542 -0.244 RESID 190 (P): CA 65.276 65.276 64.448 0.827 RESID 190 (P): CB 32.851 32.851 32.226 0.625 RESID 191 (S): N 110.003 110.003 113.418 -3.415 RESID 191 (S): HA 4.918 4.918 4.265 0.653 RESID 191 (S): CA 59.031 59.031 60.661 -1.630 RESID 191 (S): CB 65.104 65.104 63.398 1.706 RESID 191 (S): H 8.934 8.934 8.238 0.696 RESID 192 (L): N 120.959 120.959 113.315 7.644 RESID 192 (L): HA 4.129 4.129 4.851 -0.722 RESID 192 (L): CA 55.146 55.146 53.306 1.840 RESID 192 (L): CB 43.996 43.996 42.649 1.347 RESID 192 (L): H 8.649 8.649 7.040 1.609 RESID 193 (Q): N 108.600 108.600 119.287 -10.687 RESID 193 (Q): HA 3.905 3.905 4.083 -0.178 RESID 193 (Q): CA 56.814 56.814 56.562 0.252 RESID 193 (Q): CB 25.034 25.034 27.008 -1.974 RESID 193 (Q): H 8.465 8.465 7.915 0.550 RESID 194 (V): N 105.325 105.325 118.870 -13.545 RESID 194 (V): HA 4.550 4.550 4.474 0.076 RESID 194 (V): CA 58.641 58.641 60.245 -1.604 RESID 194 (V): H 6.256 6.256 7.910 -1.654 RESID 195 (L): N 123.100 123.100 121.911 1.189 RESID 195 (L): HA 4.816 4.816 4.964 -0.148 RESID 195 (L): CA 58.182 58.182 54.669 3.514 RESID 195 (L): CB 43.570 43.570 43.936 -0.366 RESID 195 (L): H 9.154 9.154 8.523 0.631 RESID 196 (I): N 124.396 124.396 117.424 6.972 RESID 196 (I): HA 6.352 6.352 5.069 1.283 RESID 196 (I): CA 59.230 59.230 58.611 0.619 RESID 196 (I): CB 43.270 43.270 41.990 1.280 RESID 196 (I): H 9.766 9.766 8.925 0.841 RESID 197 (C): N 121.500 121.500 115.419 6.081 RESID 197 (C): HA 5.262 5.262 5.104 0.158 RESID 197 (C): CA 56.703 56.703 56.444 0.259 RESID 197 (C): CB 33.300 33.300 30.856 2.444 RESID 197 (C): H 9.882 9.882 8.529 1.353 RESID 198 (K): N 117.995 117.995 123.338 -5.343 RESID 198 (K): HA 3.989 3.989 3.706 0.283 RESID 198 (K): CA 59.660 59.660 59.984 -0.324 RESID 198 (K): CB 32.700 32.700 32.514 0.186 RESID 198 (K): H 8.089 8.089 8.871 -0.782 RESID 199 (N): N 119.200 119.200 116.768 2.432 RESID 199 (N): HA 4.514 4.514 4.492 0.022 RESID 199 (N): CA 56.720 56.720 56.119 0.601 RESID 199 (N): CB 38.167 38.167 38.202 -0.035 RESID 199 (N): H 8.356 8.356 8.365 -0.009 RESID 200 (C): N 126.600 126.600 118.686 7.914 RESID 200 (C): HA 4.181 4.181 3.921 0.260 RESID 200 (C): CA 65.495 65.495 63.248 2.247 RESID 200 (C): CB 28.182 28.182 26.203 1.979 RESID 200 (C): H 9.189 9.189 8.083 1.106 RESID 201 (F): N 121.962 121.962 119.867 2.095 RESID 201 (F): HA 3.870 3.870 3.890 -0.020 RESID 201 (F): CA 62.269 62.269 60.717 1.552 RESID 201 (F): CB 39.167 39.167 38.022 1.145 RESID 201 (F): H 8.826 8.826 7.646 1.180 RESID 202 (K): N 117.400 117.400 118.916 -1.516 RESID 202 (K): HA 3.698 3.698 3.930 -0.232 RESID 202 (K): CA 58.952 58.952 58.952 0.000 RESID 202 (K): CB 31.542 31.542 31.983 -0.441 RESID 202 (K): H 8.512 8.512 8.305 0.207 RESID 203 (Y): N 120.400 120.400 121.281 -0.881 RESID 203 (Y): HA 4.414 4.414 4.089 0.325 RESID 203 (Y): CA 60.772 60.772 62.246 -1.474 RESID 203 (Y): CB 38.446 38.446 38.394 0.052 RESID 203 (Y): H 8.133 8.133 7.734 0.399 RESID 204 (Y): N 121.783 121.783 117.162 4.621 RESID 204 (Y): HA 3.495 3.495 4.708 -1.213 RESID 204 (Y): CA 61.950 61.950 58.797 3.153 RESID 204 (Y): CB 38.492 38.492 37.566 0.927 RESID 204 (Y): H 8.765 8.765 7.501 1.264 RESID 205 (M): N 110.800 110.800 116.233 -5.433 RESID 205 (M): HA 4.349 4.349 4.245 0.104 RESID 205 (M): CA 53.505 53.505 57.059 -3.554 RESID 205 (M): CB 30.384 30.384 33.245 -2.861 RESID 205 (M): H 7.771 7.771 7.821 -0.050 RESID 206 (S): N 116.800 116.800 112.336 4.464 RESID 206 (S): HA 3.919 3.919 4.408 -0.489 RESID 206 (S): CA 61.621 61.621 59.036 2.585 RESID 206 (S): CB 62.611 62.611 64.155 -1.544 RESID 206 (S): H 7.581 7.581 8.209 -0.628 RESID 207 (D): N 117.400 117.400 121.783 -4.383 RESID 207 (D): HA 4.572 4.572 4.730 -0.158 RESID 207 (D): CA 53.099 53.099 53.659 -0.560 RESID 207 (D): CB 43.188 43.188 43.879 -0.691 RESID 207 (D): H 7.085 7.085 7.928 -0.843 RESID 208 (D): N 119.405 119.405 122.852 -3.447 RESID 208 (D): HA 4.389 4.389 4.967 -0.578 RESID 208 (D): CA 53.900 53.900 53.024 0.876 RESID 208 (D): CB 41.349 41.349 43.378 -2.029 RESID 208 (D): H 8.439 8.439 8.264 0.175 RESID 209 (I): N 124.698 124.698 121.266 3.432 RESID 209 (I): HA 4.000 4.000 4.209 -0.209 RESID 209 (I): CA 62.278 62.278 60.980 1.298 RESID 209 (I): CB 39.291 39.291 37.774 1.517 RESID 209 (I): H 8.128 8.128 8.357 -0.229 RESID 210 (S): N 126.703 126.703 122.410 4.293 RESID 210 (S): HA 4.365 4.365 4.566 -0.201 RESID 210 (S): CA 57.769 57.769 57.932 -0.163 RESID 210 (S): CB 64.991 64.991 63.517 1.474 RESID 210 (S): H 8.815 8.815 8.685 0.130 RESID 211 (R): N 116.885 116.885 118.982 -2.097 RESID 211 (R): HA 5.042 5.042 3.954 1.088 RESID 211 (R): CA 54.400 54.400 57.776 -3.377 RESID 211 (R): CB 34.284 34.284 30.268 4.016 RESID 211 (R): H 8.365 8.365 8.197 0.168 RESID 212 (D): N 121.982 121.982 118.611 3.371 RESID 212 (D): HA 4.615 4.615 4.743 -0.128 RESID 212 (D): CA 52.222 52.222 53.829 -1.607 RESID 212 (D): CB 41.502 41.502 43.555 -2.053 RESID 212 (D): H 8.706 8.706 8.274 0.432 RESID 213 (S): N 114.164 114.164 117.219 -3.055 RESID 213 (S): HA 4.212 4.212 4.123 0.089 RESID 213 (S): CA 60.840 60.840 60.017 0.823 RESID 213 (S): CB 62.714 62.714 61.926 0.788 RESID 213 (S): H 8.687 8.687 8.794 -0.107 RESID 214 (D): N 120.899 120.899 119.302 1.597 RESID 214 (D): HA 4.825 4.825 4.429 0.396 RESID 214 (D): CA 54.211 54.211 54.826 -0.615 RESID 214 (D): CB 41.558 41.558 40.378 1.180 RESID 214 (D): H 8.193 8.193 8.354 -0.161 RESID 215 (G): N 108.300 108.300 105.127 3.173 RESID 215 (G): CA 45.397 45.397 45.599 -0.202 RESID 215 (G): H 8.234 8.234 8.384 -0.150 RESID 216 (M): N 120.002 120.002 119.824 0.178 RESID 216 (M): HA 4.972 4.972 4.517 0.455 RESID 216 (M): CA 53.151 53.151 55.031 -1.880 RESID 216 (M): CB 32.311 32.311 34.017 -1.706 RESID 216 (M): H 8.376 8.376 7.925 0.451 RESID 217 (D): N 127.300 127.300 129.067 -1.767 RESID 217 (D): HA 4.966 4.966 4.515 0.451 RESID 217 (D): CA 55.569 55.569 55.995 -0.426 RESID 217 (D): H 9.368 9.368 8.820 0.548 RESID 218 (E): N 114.400 114.400 123.879 -9.479 RESID 218 (E): HA 4.156 4.156 4.528 -0.372 RESID 218 (E): CA 55.850 55.850 55.724 0.126 RESID 218 (E): H 8.583 8.583 8.532 0.051 RESID 219 (Q): N 115.500 115.500 116.480 -0.980 RESID 219 (Q): HA 4.311 4.311 4.573 -0.262 RESID 219 (Q): CA 55.346 55.346 54.745 0.601 RESID 219 (Q): H 7.158 7.158 7.893 -0.735 RESID 220 (C): N 122.600 122.600 118.327 4.273 RESID 220 (C): HA 4.077 4.077 5.523 -1.446 RESID 220 (C): CA 57.529 57.529 56.109 1.420 RESID 220 (C): CB 31.972 31.972 31.070 0.902 RESID 220 (C): H 8.248 8.248 8.491 -0.243 RESID 221 (R): N 130.363 130.363 123.893 6.470 RESID 221 (R): HA 4.067 4.067 4.524 -0.457 RESID 221 (R): CA 55.016 55.016 57.780 -2.764 RESID 221 (R): H 9.145 9.145 8.752 0.393 RESID 222 (W): N 124.200 124.200 121.652 2.548 RESID 222 (W): HA 4.436 4.436 4.659 -0.223 RESID 222 (W): CA 60.080 60.080 60.596 -0.516 RESID 222 (W): CB 31.194 31.194 30.007 1.187 RESID 222 (W): H 9.689 9.689 8.505 1.184 RESID 223 (C): N 116.297 116.297 110.243 6.054 RESID 223 (C): HA 5.091 5.091 5.182 -0.091 RESID 223 (C): CA 59.102 59.102 55.793 3.309 RESID 223 (C): CB 32.338 32.338 27.595 4.743 RESID 223 (C): H 8.822 8.822 7.683 1.139 RESID 224 (A): N 123.112 123.112 124.511 -1.399 RESID 224 (A): HA 4.406 4.406 4.339 0.067 RESID 224 (A): CA 52.851 52.851 53.169 -0.318 RESID 224 (A): CB 17.720 17.720 17.735 -0.015 RESID 224 (A): H 8.787 8.787 8.312 0.475 RESID 225 (E): N 118.300 118.300 120.872 -2.572 RESID 225 (E): HA 5.308 5.308 4.605 0.703 RESID 225 (E): CA 53.299 53.299 55.926 -2.627 RESID 225 (E): H 8.541 8.541 7.805 0.736 RESID 226 (G): N 111.995 111.995 109.836 2.159 RESID 226 (G): CA 44.403 44.403 44.701 -0.298 RESID 226 (G): H 9.837 9.837 8.494 1.343 RESID 227 (G): N 106.600 106.600 107.039 -0.439 RESID 227 (G): CA 44.971 44.971 44.111 0.860 RESID 227 (G): H 7.772 7.772 8.454 -0.682 RESID 228 (N): N 124.277 124.277 119.002 5.275 RESID 228 (N): HA 5.081 5.081 4.417 0.664 RESID 228 (N): CA 53.100 53.100 53.448 -0.348 RESID 228 (N): CB 38.084 38.084 38.601 -0.517 RESID 228 (N): H 8.876 8.876 8.459 0.417 RESID 229 (L): N 123.050 123.050 121.329 1.721 RESID 229 (L): HA 4.600 4.600 5.180 -0.580 RESID 229 (L): CA 54.362 54.362 53.283 1.079 RESID 229 (L): CB 43.500 43.500 44.864 -1.364 RESID 229 (L): H 8.901 8.901 7.819 1.082 RESID 230 (I): N 123.552 123.552 121.783 1.769 RESID 230 (I): HA 4.485 4.485 4.405 0.080 RESID 230 (I): CA 60.700 60.700 60.071 0.629 RESID 230 (I): CB 37.399 37.399 38.888 -1.489 RESID 230 (I): H 9.406 9.406 9.184 0.222 RESID 231 (C): N 124.637 124.637 124.993 -0.356 RESID 231 (C): HA 4.875 4.875 5.490 -0.616 RESID 231 (C): CA 58.359 58.359 57.866 0.493 RESID 231 (C): CB 29.434 29.434 29.332 0.102 RESID 231 (C): H 8.809 8.809 8.482 0.327 RESID 232 (C): N 125.697 125.697 121.824 3.873 RESID 232 (C): HA 4.284 4.284 4.776 -0.492 RESID 232 (C): CA 61.884 61.884 57.975 3.909 RESID 232 (C): CB 31.170 31.170 29.606 1.564 RESID 232 (C): H 8.579 8.579 8.700 -0.121 RESID 233 (D): N 123.600 123.600 125.465 -1.865 RESID 233 (D): HA 4.757 4.757 4.605 0.152 RESID 233 (D): CA 56.989 56.989 54.979 2.010 RESID 233 (D): CB 41.629 41.629 40.243 1.386 RESID 233 (D): H 8.577 8.577 8.349 0.228 RESID 234 (F): N 122.100 122.100 117.954 4.146 RESID 234 (F): HA 4.526 4.526 4.640 -0.114 RESID 234 (F): CA 59.909 59.909 58.671 1.238 RESID 234 (F): CB 41.849 41.849 39.796 2.053 RESID 234 (F): H 10.432 10.432 7.536 2.896 RESID 235 (C): N 124.300 124.300 117.420 6.880 RESID 235 (C): HA 5.156 5.156 4.857 0.299 RESID 235 (C): CA 58.045 58.045 58.187 -0.142 RESID 235 (C): CB 31.407 31.407 27.892 3.515 RESID 235 (C): H 8.476 8.476 8.090 0.386 RESID 236 (H): N 112.598 112.598 118.793 -6.195 RESID 236 (H): HA 4.983 4.983 4.198 0.785 RESID 236 (H): CA 55.398 55.398 56.725 -1.327 RESID 236 (H): CB 30.257 30.257 27.605 2.652 RESID 236 (H): H 6.699 6.699 8.196 -1.497 RESID 237 (N): N 123.600 123.600 119.263 4.337 RESID 237 (N): HA 4.801 4.801 4.833 -0.032 RESID 237 (N): CA 55.616 55.616 52.694 2.922 RESID 237 (N): H 9.097 9.097 7.855 1.242 RESID 238 (A): N 122.000 122.000 123.611 -1.611 RESID 238 (A): HA 5.409 5.409 5.169 0.240 RESID 238 (A): CA 50.364 50.364 50.734 -0.370 RESID 238 (A): CB 25.070 25.070 21.979 3.091 RESID 238 (A): H 9.885 9.885 8.286 1.599 RESID 239 (F): N 116.707 116.707 120.892 -4.185 RESID 239 (F): HA 6.028 6.028 5.125 0.903 RESID 239 (F): CA 56.217 56.217 56.619 -0.402 RESID 239 (F): CB 44.664 44.664 44.305 0.359 RESID 239 (F): H 9.450 9.450 8.776 0.674 RESID 240 (C): N 126.682 126.682 117.063 9.619 RESID 240 (C): HA 5.622 5.622 5.338 0.284 RESID 240 (C): CA 57.342 57.342 55.589 1.753 RESID 240 (C): CB 32.257 32.257 31.705 0.552 RESID 240 (C): H 11.309 11.309 8.960 2.349 RESID 241 (K): N 117.865 117.865 122.860 -4.995 RESID 241 (K): HA 3.849 3.849 3.895 -0.046 RESID 241 (K): CA 60.070 60.070 60.483 -0.413 RESID 241 (K): CB 32.798 32.798 32.503 0.295 RESID 241 (K): H 8.230 8.230 8.230 -0.000 RESID 242 (K): N 117.949 117.949 117.926 0.023 RESID 242 (K): HA 3.978 3.978 4.109 -0.131 RESID 242 (K): CA 60.370 60.370 59.150 1.220 RESID 242 (K): CB 32.316 32.316 32.011 0.305 RESID 242 (K): H 7.945 7.945 8.467 -0.522 RESID 243 (C): N 125.305 125.305 118.311 6.994 RESID 243 (C): HA 3.742 3.742 4.243 -0.501 RESID 243 (C): CA 64.827 64.827 62.339 2.488 RESID 243 (C): CB 28.241 28.241 27.432 0.809 RESID 243 (C): H 9.297 9.297 7.800 1.497 RESID 244 (I): N 119.687 119.687 121.304 -1.617 RESID 244 (I): HA 3.607 3.607 3.948 -0.341 RESID 244 (I): CA 65.950 65.950 65.902 0.048 RESID 244 (I): H 7.997 7.997 8.053 -0.056 RESID 245 (L): N 120.280 120.280 121.041 -0.761 RESID 245 (L): HA 3.685 3.685 4.422 -0.737 RESID 245 (L): CA 58.235 58.235 57.610 0.625 RESID 245 (L): CB 41.958 41.958 42.020 -0.062 RESID 245 (L): H 8.810 8.810 8.701 0.109 RESID 246 (R): N 116.901 116.901 117.562 -0.661 RESID 246 (R): HA 3.817 3.817 4.124 -0.307 RESID 246 (R): CA 58.980 58.980 58.094 0.886 RESID 246 (R): CB 30.600 30.600 30.085 0.514 RESID 246 (R): H 8.086 8.086 7.544 0.542 RESID 247 (N): N 111.200 111.200 116.538 -5.338 RESID 247 (N): HA 4.603 4.603 4.498 0.105 RESID 247 (N): CA 55.808 55.808 54.787 1.021 RESID 247 (N): CB 42.484 42.484 38.938 3.546 RESID 247 (N): H 7.136 7.136 8.158 -1.022 RESID 248 (L): N 118.807 118.807 117.446 1.361 RESID 248 (L): HA 4.814 4.814 4.408 0.406 RESID 248 (L): CA 55.189 55.189 55.170 0.019 RESID 248 (L): CB 43.698 43.698 43.633 0.065 RESID 248 (L): H 8.515 8.515 7.928 0.587 RESID 249 (G): N 108.000 108.000 106.502 1.498 RESID 249 (G): CA 44.628 44.628 44.555 0.073 RESID 249 (G): H 7.955 7.955 7.539 0.416 RESID 250 (R): N 117.797 117.797 120.800 -3.003 RESID 250 (R): HA 3.843 3.843 4.324 -0.481 RESID 250 (R): CA 58.682 58.682 58.055 0.627 RESID 250 (R): CB 29.860 29.860 30.342 -0.482 RESID 250 (R): H 8.559 8.559 8.644 -0.085 RESID 251 (K): N 120.900 120.900 119.429 1.471 RESID 251 (K): HA 4.156 4.156 4.056 0.100 RESID 251 (K): CA 59.156 59.156 59.296 -0.140 RESID 251 (K): CB 31.360 31.360 31.605 -0.245 RESID 251 (K): H 8.655 8.655 8.474 0.181 RESID 252 (E): N 122.000 122.000 118.577 3.423 RESID 252 (E): HA 4.351 4.351 4.134 0.217 RESID 252 (E): CA 58.582 58.582 59.553 -0.971 RESID 252 (E): CB 28.400 28.400 29.224 -0.824 RESID 252 (E): H 7.705 7.705 8.376 -0.671 RESID 253 (L): N 117.400 117.400 121.213 -3.813 RESID 253 (L): HA 3.917 3.917 3.812 0.105 RESID 253 (L): CA 57.998 57.998 58.062 -0.064 RESID 253 (L): CB 41.482 41.482 41.831 -0.349 RESID 253 (L): H 7.285 7.285 7.605 -0.320 RESID 254 (S): N 112.100 112.100 114.499 -2.399 RESID 254 (S): HA 4.107 4.107 4.146 -0.039 RESID 254 (S): CA 61.603 61.603 62.123 -0.520 RESID 254 (S): CB 62.622 62.622 62.887 -0.265 RESID 254 (S): H 8.326 8.326 7.989 0.337 RESID 255 (T): N 118.151 118.151 119.100 -0.949 RESID 255 (T): HA 4.026 4.026 4.085 -0.059 RESID 255 (T): CA 66.261 66.261 66.394 -0.133 RESID 255 (T): CB 68.735 68.735 68.769 -0.034 RESID 255 (T): H 7.972 7.972 7.783 0.189 RESID 256 (I): N 120.100 120.100 123.233 -3.133 RESID 256 (I): HA 3.463 3.463 3.923 -0.460 RESID 256 (I): CA 64.774 64.774 64.654 0.120 RESID 256 (I): CB 37.741 37.741 37.457 0.284 RESID 256 (I): H 7.868 7.868 8.696 -0.828 RESID 257 (M): N 114.876 114.876 116.306 -1.430 RESID 257 (M): HA 4.211 4.211 4.103 0.108 RESID 257 (M): CA 55.691 55.691 57.549 -1.858 RESID 257 (M): CB 32.000 32.000 32.272 -0.272 RESID 257 (M): H 7.606 7.606 7.273 0.333 RESID 258 (D): N 119.976 119.976 119.157 0.819 RESID 258 (D): HA 4.538 4.538 4.782 -0.244 RESID 258 (D): CA 54.912 54.912 53.809 1.103 RESID 258 (D): CB 41.500 41.500 40.265 1.235 RESID 258 (D): H 7.444 7.444 7.615 -0.171 RESID 259 (E): N 124.388 124.388 121.868 2.520 RESID 259 (E): HA 4.287 4.287 4.527 -0.240 RESID 259 (E): CA 57.571 57.571 55.117 2.454 RESID 259 (E): CB 29.542 29.542 29.754 -0.212 RESID 259 (E): H 8.559 8.559 8.323 0.236 RESID 260 (N): N 117.201 117.201 118.839 -1.638 RESID 260 (N): HA 4.742 4.742 4.397 0.345 RESID 260 (N): CA 53.743 53.743 54.118 -0.375 RESID 260 (N): CB 38.918 38.918 37.339 1.579 RESID 260 (N): H 8.673 8.673 8.729 -0.056 RESID 261 (N): N 117.900 117.900 113.928 3.972 RESID 261 (N): HA 4.985 4.985 4.270 0.715 RESID 261 (N): CA 52.302 52.302 54.613 -2.311 RESID 261 (N): CB 40.614 40.614 38.014 2.600 RESID 261 (N): H 7.956 7.956 8.693 -0.737 RESID 262 (Q): N 121.500 121.500 115.189 6.311 RESID 262 (Q): HA 4.608 4.608 3.981 0.627 RESID 262 (Q): CA 55.776 55.776 54.642 1.134 RESID 262 (Q): CB 30.558 30.558 29.865 0.693 RESID 262 (Q): H 8.493 8.493 7.721 0.772 RESID 263 (W): N 128.056 128.056 123.735 4.321 RESID 263 (W): HA 4.971 4.971 4.901 0.070 RESID 263 (W): CA 58.097 58.097 57.582 0.515 RESID 263 (W): CB 30.493 30.493 29.855 0.638 RESID 263 (W): H 10.497 10.497 7.980 2.517 RESID 264 (Y): N 126.600 126.600 125.929 0.671 RESID 264 (Y): HA 4.402 4.402 4.278 0.124 RESID 264 (Y): CA 56.671 56.671 59.369 -2.698 RESID 264 (Y): CB 39.008 39.008 40.105 -1.097 RESID 264 (Y): H 7.545 7.545 8.169 -0.624 RESID 265 (C): N 124.622 124.622 114.192 10.430 RESID 265 (C): H 8.586 8.586 8.434 0.152 RESID 266 (Y): HA 4.192 4.192 4.837 -0.645 RESID 266 (Y): CA 57.715 57.715 56.732 0.983 RESID 266 (Y): CB 37.920 37.920 36.729 1.191 RESID 267 (I): N 119.504 119.504 119.370 0.134 RESID 267 (I): HA 3.950 3.950 4.478 -0.527 RESID 267 (I): CA 61.249 61.249 60.932 0.317 RESID 267 (I): CB 35.533 35.533 38.514 -2.981 RESID 267 (I): H 9.160 9.160 7.494 1.666 RESID 268 (C): N 124.100 124.100 118.392 5.708 RESID 268 (C): HA 3.814 3.814 4.178 -0.364 RESID 268 (C): CA 65.300 65.300 61.699 3.601 RESID 268 (C): CB 29.721 29.721 27.091 2.630 RESID 268 (C): H 7.818 7.818 8.257 -0.439 RESID 269 (H): N 117.127 117.127 111.244 5.883 RESID 269 (H): HA 5.129 5.129 4.665 0.464 RESID 269 (H): CA 52.161 52.161 53.035 -0.874 RESID 269 (H): CB 31.192 31.192 28.809 2.383 RESID 269 (H): H 8.953 8.953 7.819 1.134 RESID 270 (P): HA 4.942 4.942 4.451 0.491 RESID 270 (P): CA 63.308 63.308 63.497 -0.189 RESID 270 (P): CB 32.642 32.642 31.621 1.021 RESID 271 (E): N 123.504 123.504 123.034 0.470 RESID 271 (E): HA 4.020 4.020 4.370 -0.350 RESID 271 (E): CA 61.869 61.869 58.174 3.695 RESID 271 (E): CB 27.051 27.051 28.920 -1.869 RESID 271 (E): H 8.402 8.402 8.153 0.249 RESID 272 (P): HA 4.542 4.542 4.527 0.015 RESID 272 (P): CA 65.359 65.359 63.800 1.559 RESID 272 (P): CB 32.142 32.142 31.488 0.654 RESID 273 (L): N 112.296 112.296 115.115 -2.819 RESID 273 (L): HA 4.474 4.474 4.905 -0.431 RESID 273 (L): CB 41.542 41.542 41.273 0.269 RESID 273 (L): H 8.090 8.090 7.562 0.528 RESID 274 (L): N 121.388 121.388 122.412 -1.024 RESID 274 (L): HA 4.027 4.027 3.912 0.115 RESID 274 (L): CA 59.301 59.301 58.983 0.318 RESID 274 (L): CB 42.100 42.100 41.702 0.398 RESID 274 (L): H 7.823 7.823 7.868 -0.045 RESID 275 (D): N 118.600 118.600 118.743 -0.143 RESID 275 (D): HA 4.541 4.541 4.343 0.198 RESID 275 (D): CA 57.703 57.703 56.503 1.200 RESID 275 (D): CB 39.443 39.443 39.642 -0.199 RESID 275 (D): H 8.694 8.694 8.437 0.257 RESID 276 (L): N 123.192 123.192 121.419 1.773 RESID 276 (L): HA 4.392 4.392 4.054 0.338 RESID 276 (L): CA 57.971 57.971 57.760 0.211 RESID 276 (L): CB 42.542 42.542 41.957 0.585 RESID 276 (L): H 8.013 8.013 7.737 0.276 RESID 277 (V): N 126.898 126.898 118.753 8.145 RESID 277 (V): HA 3.855 3.855 3.603 0.252 RESID 277 (V): CA 66.663 66.663 66.954 -0.291 RESID 277 (V): CB 32.058 32.058 31.549 0.509 RESID 277 (V): H 8.781 8.781 7.855 0.926 RESID 278 (T): N 117.500 117.500 116.226 1.274 RESID 278 (T): HA 4.030 4.030 3.923 0.107 RESID 278 (T): CA 66.589 66.589 66.735 -0.146 RESID 278 (T): CB 68.410 68.410 68.040 0.370 RESID 278 (T): H 8.722 8.722 8.100 0.622 RESID 279 (A): N 124.700 124.700 123.677 1.023 RESID 279 (A): HA 4.261 4.261 4.134 0.127 RESID 279 (A): CA 55.296 55.296 54.909 0.387 RESID 279 (A): CB 17.949 17.949 18.015 -0.066 RESID 279 (A): H 8.239 8.239 7.979 0.260 RESID 280 (C): N 119.276 119.276 117.694 1.582 RESID 280 (C): HA 4.114 4.114 3.927 0.187 RESID 280 (C): CA 62.103 62.103 63.901 -1.798 RESID 280 (C): CB 26.496 26.496 27.914 -1.418 RESID 280 (C): H 8.128 8.128 7.778 0.350 RESID 281 (N): N 118.000 118.000 118.152 -0.152 RESID 281 (N): HA 4.560 4.560 4.586 -0.026 RESID 281 (N): CA 56.139 56.139 56.113 0.026 RESID 281 (N): CB 36.965 36.965 37.835 -0.870 RESID 281 (N): H 8.725 8.725 7.997 0.728 RESID 282 (S): N 116.601 116.601 117.435 -0.834 RESID 282 (S): HA 4.363 4.363 4.221 0.142 RESID 282 (S): CA 61.899 61.899 61.976 -0.077 RESID 282 (S): CB 62.630 62.630 63.206 -0.576 RESID 282 (S): H 8.542 8.542 7.698 0.844 RESID 283 (V): N 123.272 123.272 122.179 1.093 RESID 283 (V): HA 3.677 3.677 3.495 0.182 RESID 283 (V): CA 66.508 66.508 66.644 -0.136 RESID 283 (V): CB 31.218 31.218 31.547 -0.329 RESID 283 (V): H 7.990 7.990 8.240 -0.250 RESID 284 (F): N 118.594 118.594 119.442 -0.848 RESID 284 (F): HA 4.013 4.013 4.237 -0.224 RESID 284 (F): CA 63.500 63.500 61.217 2.283 RESID 284 (F): CB 38.996 38.996 38.510 0.486 RESID 284 (F): H 8.190 8.190 8.507 -0.317 RESID 285 (E): N 120.905 120.905 120.269 0.636 RESID 285 (E): HA 4.205 4.205 4.066 0.139 RESID 285 (E): CA 59.214 59.214 59.395 -0.181 RESID 285 (E): CB 29.500 29.500 29.435 0.065 RESID 285 (E): H 8.699 8.699 8.821 -0.122 RESID 286 (N): N 117.997 117.997 118.589 -0.592 RESID 286 (N): HA 4.595 4.595 4.649 -0.054 RESID 286 (N): CA 55.615 55.615 55.839 -0.224 RESID 286 (N): CB 38.852 38.852 38.687 0.165 RESID 286 (N): H 8.082 8.082 8.128 -0.046 RESID 287 (L): N 120.800 120.800 121.779 -0.979 RESID 287 (L): HA 4.117 4.117 4.265 -0.148 RESID 287 (L): CA 57.798 57.798 58.387 -0.589 RESID 287 (L): H 7.904 7.904 8.300 -0.396 RESID 288 (E): N 118.200 118.200 118.709 -0.509 RESID 288 (E): HA 4.079 4.079 3.871 0.208 RESID 288 (E): CA 58.997 58.997 59.690 -0.693 RESID 288 (E): CB 29.242 29.242 29.498 -0.256 RESID 288 (E): H 8.157 8.157 8.017 0.140 RESID 289 (Q): N 117.400 117.400 118.932 -1.532 RESID 289 (Q): HA 4.174 4.174 4.087 0.087 RESID 289 (Q): CA 57.989 57.989 58.687 -0.698 RESID 289 (Q): CB 28.080 28.080 28.689 -0.609 RESID 289 (Q): H 7.869 7.869 7.551 0.318 RESID 290 (L): N 121.000 121.000 121.260 -0.260 RESID 290 (L): HA 4.173 4.173 3.826 0.347 RESID 290 (L): CA 57.138 57.138 57.788 -0.650 RESID 290 (L): CB 42.000 42.000 41.791 0.209 RESID 290 (L): H 7.968 7.968 8.086 -0.118 RESID 291 (L): N 118.900 118.900 119.379 -0.479 RESID 291 (L): HA 4.241 4.241 3.981 0.260 RESID 291 (L): CA 56.360 56.360 57.252 -0.892 RESID 291 (L): CB 41.472 41.472 42.184 -0.712 RESID 291 (L): H 8.154 8.154 7.501 0.653 RESID 292 (Q): N 117.993 117.993 114.942 3.051 RESID 292 (Q): HA 4.272 4.272 4.472 -0.200 RESID 292 (Q): CA 56.632 56.632 54.928 1.704 RESID 292 (Q): CB 28.584 28.584 29.043 -0.459 RESID 292 (Q): H 7.896 7.896 7.664 0.232 RESID 293 (Q): N 118.889 118.889 119.254 -0.365 RESID 293 (Q): HA 4.269 4.269 4.471 -0.202 RESID 293 (Q): CA 56.454 56.454 54.313 2.141 RESID 293 (Q): CB 29.069 29.069 30.983 -1.914 RESID 293 (Q): H 8.091 8.091 7.376 0.715 RESID 294 (N): N 118.604 118.604 120.808 -2.204 RESID 294 (N): HA 4.759 4.759 4.861 -0.102 RESID 294 (N): CA 53.221 53.221 53.172 0.049 RESID 294 (N): CB 38.733 38.733 38.051 0.682 RESID 294 (N): H 8.273 8.273 8.626 -0.353 RESID 295 (K): N 121.685 121.685 121.240 0.445 RESID 295 (K): HA 4.360 4.360 4.325 0.035 RESID 295 (K): CA 56.173 56.173 56.728 -0.555 RESID 295 (K): CB 32.535 32.535 33.775 -1.240 RESID 295 (K): H 8.089 8.089 8.457 -0.368 N HA C CA CB H RESID 157 (M): ----- -0.534 ----- 0.343 ----- ----- RESID 158 (A): 1.308 -0.328 ----- 0.751 -1.437 -0.016 RESID 159 (D): -1.050 -0.240 ----- -0.084 -0.066 -0.010 RESID 160 (K): -1.318 -0.446 ----- ----- ----- -0.112 RESID 161 (R): 2.297 -0.112 ----- ----- ----- 0.077 RESID 162 (G): -0.093 ----- ----- 0.076 ----- 0.453 RESID 163 (D): 0.079 -0.118 ----- 0.652 ----- 0.539 RESID 164 (G): -0.108 ----- ----- 0.423 ----- -0.112 RESID 165 (L): -1.782 -0.357 ----- -0.165 -0.651 0.079 RESID 166 (H): -4.362 -0.092 ----- 0.016 -0.900 -0.349 RESID 167 (G): -4.566 ----- ----- 0.036 ----- -0.050 RESID 168 (I): -2.000 -0.060 ----- 1.072 -2.875 -0.203 RESID 169 (V): 1.643 0.173 ----- -1.087 3.426 0.497 RESID 170 (S): -1.911 0.389 ----- -0.391 -0.359 0.441 RESID 171 (C): 1.276 -0.052 ----- -0.703 3.018 0.423 RESID 172 (T): 1.404 0.309 ----- -0.141 0.843 0.473 RESID 173 (A): 9.688 0.466 ----- 0.383 3.929 1.719 RESID 174 (C): 0.381 0.504 ----- -1.801 3.701 0.822 RESID 175 (G): 3.975 ----- ----- 0.680 ----- -0.110 RESID 176 (Q): 3.638 -0.089 ----- 1.661 -2.747 0.882 RESID 177 (Q): -0.087 0.289 ----- -0.641 -0.923 0.095 RESID 178 (V): -3.938 0.512 ----- -2.123 ----- 0.761 RESID 179 (N): -0.573 0.586 ----- -2.090 0.010 0.428 RESID 181 (F): ----- -0.124 ----- -0.006 -1.432 ----- RESID 182 (Q): -6.425 -0.135 ----- -0.384 -1.208 -0.944 RESID 183 (K): -1.543 -0.376 ----- 1.480 -0.859 0.259 RESID 184 (D): -3.784 0.071 ----- -1.019 -0.248 -0.081 RESID 185 (S): 0.136 -0.026 ----- 2.824 2.069 -0.037 RESID 186 (I): -1.260 0.260 ----- -0.524 1.360 -0.166 RESID 187 (Y): -1.557 -0.215 ----- 0.377 0.930 0.760 RESID 188 (R): -6.037 -0.482 ----- -0.633 0.708 -0.248 RESID 189 (H): -2.306 -0.297 ----- -0.455 1.279 1.034 RESID 190 (P): ----- -0.244 ----- 0.827 0.625 ----- RESID 191 (S): -3.415 0.653 ----- -1.630 1.706 0.696 RESID 192 (L): 7.644 -0.722 ----- 1.840 1.347 1.609 RESID 193 (Q): -10.687 -0.178 ----- 0.252 -1.974 0.550 RESID 194 (V): -13.545 0.076 ----- -1.604 ----- -1.654 RESID 195 (L): 1.189 -0.148 ----- 3.514 -0.366 0.631 RESID 196 (I): 6.972 1.283 ----- 0.619 1.280 0.841 RESID 197 (C): 6.081 0.158 ----- 0.259 2.444 1.353 RESID 198 (K): -5.343 0.283 ----- -0.324 0.186 -0.782 RESID 199 (N): 2.432 0.022 ----- 0.601 -0.035 -0.009 RESID 200 (C): 7.914 0.260 ----- 2.247 1.979 1.106 RESID 201 (F): 2.095 -0.020 ----- 1.552 1.145 1.180 RESID 202 (K): -1.516 -0.232 ----- 0.000 -0.441 0.207 RESID 203 (Y): -0.881 0.325 ----- -1.474 0.052 0.399 RESID 204 (Y): 4.621 -1.213 ----- 3.153 0.927 1.264 RESID 205 (M): -5.433 0.104 ----- -3.554 -2.861 -0.050 RESID 206 (S): 4.464 -0.489 ----- 2.585 -1.544 -0.628 RESID 207 (D): -4.383 -0.158 ----- -0.560 -0.691 -0.843 RESID 208 (D): -3.447 -0.578 ----- 0.876 -2.029 0.175 RESID 209 (I): 3.432 -0.209 ----- 1.298 1.517 -0.229 RESID 210 (S): 4.293 -0.201 ----- -0.163 1.474 0.130 RESID 211 (R): -2.097 1.088 ----- -3.377 4.016 0.168 RESID 212 (D): 3.371 -0.128 ----- -1.607 -2.053 0.432 RESID 213 (S): -3.055 0.089 ----- 0.823 0.788 -0.107 RESID 214 (D): 1.597 0.396 ----- -0.615 1.180 -0.161 RESID 215 (G): 3.173 ----- ----- -0.202 ----- -0.150 RESID 216 (M): 0.178 0.455 ----- -1.880 -1.706 0.451 RESID 217 (D): -1.767 0.451 ----- -0.426 ----- 0.548 RESID 218 (E): -9.479 -0.372 ----- 0.126 ----- 0.051 RESID 219 (Q): -0.980 -0.262 ----- 0.601 ----- -0.735 RESID 220 (C): 4.273 -1.446 ----- 1.420 0.902 -0.243 RESID 221 (R): 6.470 -0.457 ----- -2.764 ----- 0.393 RESID 222 (W): 2.548 -0.223 ----- -0.516 1.187 1.184 RESID 223 (C): 6.054 -0.091 ----- 3.309 4.743 1.139 RESID 224 (A): -1.399 0.067 ----- -0.318 -0.015 0.475 RESID 225 (E): -2.572 0.703 ----- -2.627 ----- 0.736 RESID 226 (G): 2.159 ----- ----- -0.298 ----- 1.343 RESID 227 (G): -0.439 ----- ----- 0.860 ----- -0.682 RESID 228 (N): 5.275 0.664 ----- -0.348 -0.517 0.417 RESID 229 (L): 1.721 -0.580 ----- 1.079 -1.364 1.082 RESID 230 (I): 1.769 0.080 ----- 0.629 -1.489 0.222 RESID 231 (C): -0.356 -0.616 ----- 0.493 0.102 0.327 RESID 232 (C): 3.873 -0.492 ----- 3.909 1.564 -0.121 RESID 233 (D): -1.865 0.152 ----- 2.010 1.386 0.228 RESID 234 (F): 4.146 -0.114 ----- 1.238 2.053 2.896 RESID 235 (C): 6.880 0.299 ----- -0.142 3.515 0.386 RESID 236 (H): -6.195 0.785 ----- -1.327 2.652 -1.497 RESID 237 (N): 4.337 -0.032 ----- 2.922 ----- 1.242 RESID 238 (A): -1.611 0.240 ----- -0.370 3.091 1.599 RESID 239 (F): -4.185 0.903 ----- -0.402 0.359 0.674 RESID 240 (C): 9.619 0.284 ----- 1.753 0.552 2.349 RESID 241 (K): -4.995 -0.046 ----- -0.413 0.295 -0.000 RESID 242 (K): 0.023 -0.131 ----- 1.220 0.305 -0.522 RESID 243 (C): 6.994 -0.501 ----- 2.488 0.809 1.497 RESID 244 (I): -1.617 -0.341 ----- 0.048 ----- -0.056 RESID 245 (L): -0.761 -0.737 ----- 0.625 -0.062 0.109 RESID 246 (R): -0.661 -0.307 ----- 0.886 0.514 0.542 RESID 247 (N): -5.338 0.105 ----- 1.021 3.546 -1.022 RESID 248 (L): 1.361 0.406 ----- 0.019 0.065 0.587 RESID 249 (G): 1.498 ----- ----- 0.073 ----- 0.416 RESID 250 (R): -3.003 -0.481 ----- 0.627 -0.482 -0.085 RESID 251 (K): 1.471 0.100 ----- -0.140 -0.245 0.181 RESID 252 (E): 3.423 0.217 ----- -0.971 -0.824 -0.671 RESID 253 (L): -3.813 0.105 ----- -0.064 -0.349 -0.320 RESID 254 (S): -2.399 -0.039 ----- -0.520 -0.265 0.337 RESID 255 (T): -0.949 -0.059 ----- -0.133 -0.034 0.189 RESID 256 (I): -3.133 -0.460 ----- 0.120 0.284 -0.828 RESID 257 (M): -1.430 0.108 ----- -1.858 -0.272 0.333 RESID 258 (D): 0.819 -0.244 ----- 1.103 1.235 -0.171 RESID 259 (E): 2.520 -0.240 ----- 2.454 -0.212 0.236 RESID 260 (N): -1.638 0.345 ----- -0.375 1.579 -0.056 RESID 261 (N): 3.972 0.715 ----- -2.311 2.600 -0.737 RESID 262 (Q): 6.311 0.627 ----- 1.134 0.693 0.772 RESID 263 (W): 4.321 0.070 ----- 0.515 0.638 2.517 RESID 264 (Y): 0.671 0.124 ----- -2.698 -1.097 -0.624 RESID 265 (C): 10.430 ----- ----- ----- ----- 0.152 RESID 266 (Y): ----- -0.645 ----- 0.983 1.191 ----- RESID 267 (I): 0.134 -0.527 ----- 0.317 -2.981 1.666 RESID 268 (C): 5.708 -0.364 ----- 3.601 2.630 -0.439 RESID 269 (H): 5.883 0.464 ----- -0.874 2.383 1.134 RESID 270 (P): ----- 0.491 ----- -0.189 1.021 ----- RESID 271 (E): 0.470 -0.350 ----- 3.695 -1.869 0.249 RESID 272 (P): ----- 0.015 ----- 1.559 0.654 ----- RESID 273 (L): -2.819 -0.431 ----- ----- 0.269 0.528 RESID 274 (L): -1.024 0.115 ----- 0.318 0.398 -0.045 RESID 275 (D): -0.143 0.198 ----- 1.200 -0.199 0.257 RESID 276 (L): 1.773 0.338 ----- 0.211 0.585 0.276 RESID 277 (V): 8.145 0.252 ----- -0.291 0.509 0.926 RESID 278 (T): 1.274 0.107 ----- -0.146 0.370 0.622 RESID 279 (A): 1.023 0.127 ----- 0.387 -0.066 0.260 RESID 280 (C): 1.582 0.187 ----- -1.798 -1.418 0.350 RESID 281 (N): -0.152 -0.026 ----- 0.026 -0.870 0.728 RESID 282 (S): -0.834 0.142 ----- -0.077 -0.576 0.844 RESID 283 (V): 1.093 0.182 ----- -0.136 -0.329 -0.250 RESID 284 (F): -0.848 -0.224 ----- 2.283 0.486 -0.317 RESID 285 (E): 0.636 0.139 ----- -0.181 0.065 -0.122 RESID 286 (N): -0.592 -0.054 ----- -0.224 0.165 -0.046 RESID 287 (L): -0.979 -0.148 ----- -0.589 ----- -0.396 RESID 288 (E): -0.509 0.208 ----- -0.693 -0.256 0.140 RESID 289 (Q): -1.532 0.087 ----- -0.698 -0.609 0.318 RESID 290 (L): -0.260 0.347 ----- -0.650 0.209 -0.118 RESID 291 (L): -0.479 0.260 ----- -0.892 -0.712 0.653 RESID 292 (Q): 3.051 -0.200 ----- 1.704 -0.459 0.232 RESID 293 (Q): -0.365 -0.202 ----- 2.141 -1.914 0.715 RESID 294 (N): -2.204 -0.102 ----- 0.049 0.682 -0.353 RESID 295 (K): 0.445 0.035 ----- -0.555 -1.240 -0.368 DATA CS_STAT_INFO N RMS: 3.958 ppm Count: 132 Average Difference: -0.361 +/- 3.957 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 146 Average Difference: -0.026 +/- 0.408 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: 1.413 ppm Count: 135 Average Difference: -0.193 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.572 ppm Count: 116 Average Difference: -0.350 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 132 Average Difference: -0.289 +/- 0.712 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.735 -0.348 RESID 156 (A): CA 52.445 52.445 52.321 0.124 RESID 156 (A): CB 19.256 19.256 19.387 -0.130 RESID 157 (M): HA 4.476 4.476 4.518 -0.042 RESID 157 (M): CA 55.401 55.401 55.709 -0.308 RESID 158 (A): N 124.828 124.828 122.533 2.295 RESID 158 (A): HA 4.314 4.314 4.508 -0.194 RESID 158 (A): CA 52.511 52.511 51.876 0.635 RESID 158 (A): CB 19.001 19.001 20.516 -1.515 RESID 158 (A): H 8.382 8.382 7.916 0.466 RESID 159 (D): N 119.418 119.418 121.337 -1.919 RESID 159 (D): HA 4.590 4.590 4.791 -0.201 RESID 159 (D): CA 54.136 54.136 54.748 -0.612 RESID 159 (D): CB 41.015 41.015 41.221 -0.206 RESID 159 (D): H 8.312 8.312 8.690 -0.378 RESID 160 (K): N 121.604 121.604 119.805 1.799 RESID 160 (K): HA 4.343 4.343 4.343 0.000 RESID 160 (K): H 8.274 8.274 7.624 0.650 RESID 161 (R): N 121.611 121.611 120.480 1.131 RESID 161 (R): HA 4.327 4.327 4.138 0.190 RESID 161 (R): H 8.430 8.430 8.321 0.109 RESID 162 (G): N 109.606 109.606 111.495 -1.889 RESID 162 (G): CA 45.047 45.047 44.749 0.298 RESID 162 (G): H 8.473 8.473 8.302 0.171 RESID 163 (D): N 120.187 120.187 120.975 -0.788 RESID 163 (D): HA 4.649 4.649 4.884 -0.235 RESID 163 (D): CA 54.151 54.151 53.708 0.443 RESID 163 (D): H 8.296 8.296 8.213 0.083 RESID 164 (G): N 108.816 108.816 110.200 -1.384 RESID 164 (G): CA 45.367 45.367 45.489 -0.122 RESID 164 (G): H 8.458 8.458 8.412 0.046 RESID 165 (L): N 121.195 121.195 119.697 1.498 RESID 165 (L): HA 4.316 4.316 4.839 -0.523 RESID 165 (L): CA 55.000 55.000 54.352 0.648 RESID 165 (L): CB 41.932 41.932 44.676 -2.744 RESID 165 (L): H 8.137 8.137 8.040 0.097 RESID 166 (H): N 119.387 119.387 118.451 0.936 RESID 166 (H): HA 4.655 4.655 4.843 -0.188 RESID 166 (H): CA 56.269 56.269 55.410 0.859 RESID 166 (H): CB 30.697 30.697 32.514 -1.817 RESID 166 (H): H 8.270 8.270 8.424 -0.154 RESID 167 (G): N 109.899 109.899 108.957 0.942 RESID 167 (G): CA 45.105 45.105 44.873 0.232 RESID 167 (G): H 8.276 8.276 8.380 -0.104 RESID 168 (I): N 119.597 119.597 123.752 -4.155 RESID 168 (I): HA 4.323 4.323 4.260 0.063 RESID 168 (I): CA 60.600 60.600 60.326 0.274 RESID 168 (I): CB 38.950 38.950 41.587 -2.638 RESID 168 (I): H 7.962 7.962 8.112 -0.150 RESID 169 (V): N 127.578 127.578 127.083 0.495 RESID 169 (V): HA 4.280 4.280 4.122 0.158 RESID 169 (V): CA 61.317 61.317 62.771 -1.454 RESID 169 (V): CB 33.402 33.402 31.670 1.732 RESID 169 (V): H 9.011 9.011 8.512 0.499 RESID 170 (S): N 118.596 118.596 120.815 -2.219 RESID 170 (S): HA 5.140 5.140 4.651 0.489 RESID 170 (S): CA 55.985 55.985 57.288 -1.303 RESID 170 (S): CB 65.261 65.261 65.916 -0.655 RESID 170 (S): H 8.242 8.242 8.258 -0.016 RESID 171 (C): N 123.783 123.783 123.709 0.074 RESID 171 (C): HA 4.181 4.181 4.168 0.013 RESID 171 (C): CA 59.844 59.844 60.691 -0.847 RESID 171 (C): CB 31.373 31.373 28.664 2.709 RESID 171 (C): H 8.894 8.894 8.487 0.407 RESID 172 (T): N 121.703 121.703 117.668 4.035 RESID 172 (T): HA 4.386 4.386 4.124 0.262 RESID 172 (T): CA 64.667 64.667 64.161 0.506 RESID 172 (T): CB 69.498 69.498 68.863 0.635 RESID 172 (T): H 8.788 8.788 8.326 0.462 RESID 173 (A): N 131.364 131.364 121.354 10.010 RESID 173 (A): HA 4.496 4.496 4.172 0.324 RESID 173 (A): CA 54.025 54.025 53.243 0.782 RESID 173 (A): CB 22.182 22.182 18.856 3.326 RESID 173 (A): H 9.680 9.680 7.825 1.855 RESID 174 (C): N 115.498 115.498 114.864 0.634 RESID 174 (C): HA 4.968 4.968 4.526 0.442 RESID 174 (C): CA 58.094 58.094 59.312 -1.218 RESID 174 (C): CB 33.244 33.244 28.460 4.784 RESID 174 (C): H 8.470 8.470 7.663 0.807 RESID 175 (G): N 112.464 112.464 109.166 3.298 RESID 175 (G): CA 45.706 45.706 44.982 0.724 RESID 175 (G): H 7.884 7.884 8.013 -0.129 RESID 176 (Q): N 121.784 121.784 118.217 3.567 RESID 176 (Q): HA 4.376 4.376 4.506 -0.130 RESID 176 (Q): CA 56.291 56.291 54.191 2.100 RESID 176 (Q): CB 29.341 29.341 32.020 -2.679 RESID 176 (Q): H 8.723 8.723 7.981 0.742 RESID 177 (Q): N 122.900 122.900 122.352 0.548 RESID 177 (Q): HA 4.530 4.530 4.269 0.261 RESID 177 (Q): CA 56.550 56.550 56.442 0.108 RESID 177 (Q): CB 28.460 28.460 28.670 -0.210 RESID 177 (Q): H 8.721 8.721 8.578 0.143 RESID 178 (V): N 121.000 121.000 124.995 -3.995 RESID 178 (V): HA 4.524 4.524 3.930 0.594 RESID 178 (V): CA 59.877 59.877 62.548 -2.671 RESID 178 (V): H 8.689 8.689 7.803 0.886 RESID 179 (N): N 121.392 121.392 123.507 -2.115 RESID 179 (N): HA 4.876 4.876 4.358 0.518 RESID 179 (N): CA 52.149 52.149 54.882 -2.732 RESID 179 (N): CB 37.977 37.977 38.395 -0.418 RESID 179 (N): H 8.635 8.635 7.942 0.693 RESID 181 (F): HA 4.460 4.460 4.738 -0.278 RESID 181 (F): CA 56.998 56.998 56.970 0.028 RESID 181 (F): CB 38.393 38.393 39.643 -1.250 RESID 182 (Q): N 119.300 119.300 121.717 -2.417 RESID 182 (Q): HA 4.518 4.518 4.403 0.115 RESID 182 (Q): CA 54.342 54.342 56.642 -2.300 RESID 182 (Q): CB 30.350 30.350 29.989 0.361 RESID 182 (Q): H 7.494 7.494 8.284 -0.790 RESID 183 (K): N 124.516 124.516 125.347 -0.831 RESID 183 (K): HA 3.922 3.922 4.564 -0.642 RESID 183 (K): CA 58.312 58.312 56.364 1.948 RESID 183 (K): CB 32.286 32.286 32.505 -0.219 RESID 183 (K): H 8.779 8.779 8.606 0.173 RESID 184 (D): N 116.500 116.500 119.370 -2.870 RESID 184 (D): HA 4.459 4.459 4.895 -0.436 RESID 184 (D): CA 54.536 54.536 54.175 0.361 RESID 184 (D): CB 39.971 39.971 42.263 -2.292 RESID 184 (D): H 8.556 8.556 8.086 0.470 RESID 185 (S): N 111.505 111.505 114.153 -2.648 RESID 185 (S): HA 4.695 4.695 4.783 -0.088 RESID 185 (S): CA 59.747 59.747 58.659 1.088 RESID 185 (S): CB 65.198 65.198 64.576 0.622 RESID 185 (S): H 7.933 7.933 8.594 -0.661 RESID 186 (I): N 113.394 113.394 116.355 -2.961 RESID 186 (I): HA 4.886 4.886 5.008 -0.122 RESID 186 (I): CA 59.579 59.579 60.554 -0.976 RESID 186 (I): CB 41.812 41.812 40.825 0.987 RESID 186 (I): H 7.105 7.105 7.606 -0.501 RESID 187 (Y): N 119.098 119.098 120.691 -1.593 RESID 187 (Y): HA 4.523 4.523 5.154 -0.631 RESID 187 (Y): CA 57.260 57.260 55.969 1.291 RESID 187 (Y): CB 43.440 43.440 40.627 2.813 RESID 187 (Y): H 8.954 8.954 7.901 1.053 RESID 188 (R): N 118.502 118.502 122.494 -3.992 RESID 188 (R): HA 4.637 4.637 4.845 -0.208 RESID 188 (R): CA 54.752 54.752 56.228 -1.476 RESID 188 (R): CB 31.251 31.251 30.152 1.099 RESID 188 (R): H 8.412 8.412 8.526 -0.114 RESID 189 (H): N 126.596 126.596 127.634 -1.038 RESID 189 (H): HA 4.592 4.592 4.905 -0.313 RESID 189 (H): CA 55.721 55.721 55.843 -0.122 RESID 189 (H): CB 32.472 32.472 31.116 1.356 RESID 189 (H): H 9.813 9.813 9.094 0.719 RESID 190 (P): HA 4.298 4.298 4.561 -0.263 RESID 190 (P): CA 65.276 65.276 64.834 0.442 RESID 190 (P): CB 32.851 32.851 32.129 0.722 RESID 191 (S): N 110.003 110.003 113.885 -3.882 RESID 191 (S): HA 4.918 4.918 4.300 0.618 RESID 191 (S): CA 59.031 59.031 60.980 -1.949 RESID 191 (S): CB 65.104 65.104 63.281 1.823 RESID 191 (S): H 8.934 8.934 8.534 0.400 RESID 192 (L): N 120.959 120.959 114.124 6.835 RESID 192 (L): HA 4.129 4.129 4.910 -0.781 RESID 192 (L): CA 55.146 55.146 53.260 1.886 RESID 192 (L): CB 43.996 43.996 42.464 1.532 RESID 192 (L): H 8.649 8.649 7.026 1.623 RESID 193 (Q): N 108.600 108.600 119.279 -10.679 RESID 193 (Q): HA 3.905 3.905 4.079 -0.174 RESID 193 (Q): CA 56.814 56.814 56.594 0.220 RESID 193 (Q): CB 25.034 25.034 26.817 -1.783 RESID 193 (Q): H 8.465 8.465 7.831 0.634 RESID 194 (V): N 105.325 105.325 118.873 -13.548 RESID 194 (V): HA 4.550 4.550 4.466 0.084 RESID 194 (V): CA 58.641 58.641 60.227 -1.585 RESID 194 (V): H 6.256 6.256 7.801 -1.545 RESID 195 (L): N 123.100 123.100 122.013 1.087 RESID 195 (L): HA 4.816 4.816 4.822 -0.006 RESID 195 (L): CA 58.182 58.182 54.583 3.599 RESID 195 (L): CB 43.570 43.570 43.284 0.286 RESID 195 (L): H 9.154 9.154 8.464 0.690 RESID 196 (I): N 124.396 124.396 117.064 7.332 RESID 196 (I): HA 6.352 6.352 4.835 1.517 RESID 196 (I): CA 59.230 59.230 58.276 0.953 RESID 196 (I): CB 43.270 43.270 41.870 1.400 RESID 196 (I): H 9.766 9.766 7.807 1.959 RESID 197 (C): N 121.500 121.500 115.015 6.485 RESID 197 (C): HA 5.262 5.262 5.236 0.026 RESID 197 (C): CA 56.703 56.703 56.104 0.599 RESID 197 (C): CB 33.300 33.300 31.292 2.008 RESID 197 (C): H 9.882 9.882 8.313 1.569 RESID 198 (K): N 117.995 117.995 122.086 -4.091 RESID 198 (K): HA 3.989 3.989 4.147 -0.158 RESID 198 (K): CA 59.660 59.660 60.125 -0.465 RESID 198 (K): CB 32.700 32.700 32.315 0.385 RESID 198 (K): H 8.089 8.089 8.562 -0.473 RESID 199 (N): N 119.200 119.200 117.590 1.610 RESID 199 (N): HA 4.514 4.514 4.608 -0.094 RESID 199 (N): CA 56.720 56.720 56.096 0.624 RESID 199 (N): CB 38.167 38.167 38.130 0.037 RESID 199 (N): H 8.356 8.356 8.573 -0.217 RESID 200 (C): N 126.600 126.600 118.474 8.126 RESID 200 (C): HA 4.181 4.181 3.989 0.192 RESID 200 (C): CA 65.495 65.495 63.137 2.358 RESID 200 (C): CB 28.182 28.182 26.157 2.026 RESID 200 (C): H 9.189 9.189 7.922 1.267 RESID 201 (F): N 121.962 121.962 120.320 1.642 RESID 201 (F): HA 3.870 3.870 4.178 -0.308 RESID 201 (F): CA 62.269 62.269 60.908 1.361 RESID 201 (F): CB 39.167 39.167 38.551 0.616 RESID 201 (F): H 8.826 8.826 7.957 0.869 RESID 202 (K): N 117.400 117.400 120.529 -3.129 RESID 202 (K): HA 3.698 3.698 3.950 -0.252 RESID 202 (K): CA 58.952 58.952 59.279 -0.327 RESID 202 (K): CB 31.542 31.542 32.079 -0.537 RESID 202 (K): H 8.512 8.512 8.041 0.471 RESID 203 (Y): N 120.400 120.400 120.256 0.144 RESID 203 (Y): HA 4.414 4.414 4.161 0.253 RESID 203 (Y): CA 60.772 60.772 62.075 -1.302 RESID 203 (Y): CB 38.446 38.446 38.684 -0.239 RESID 203 (Y): H 8.133 8.133 7.708 0.425 RESID 204 (Y): N 121.783 121.783 118.060 3.723 RESID 204 (Y): HA 3.495 3.495 4.606 -1.111 RESID 204 (Y): CA 61.950 61.950 58.923 3.027 RESID 204 (Y): CB 38.492 38.492 37.713 0.779 RESID 204 (Y): H 8.765 8.765 7.664 1.101 RESID 205 (M): N 110.800 110.800 115.860 -5.060 RESID 205 (M): HA 4.349 4.349 4.225 0.124 RESID 205 (M): CA 53.505 53.505 57.108 -3.603 RESID 205 (M): CB 30.384 30.384 32.440 -2.056 RESID 205 (M): H 7.771 7.771 8.532 -0.761 RESID 206 (S): N 116.800 116.800 112.894 3.906 RESID 206 (S): HA 3.919 3.919 4.336 -0.417 RESID 206 (S): CA 61.621 61.621 60.230 1.391 RESID 206 (S): CB 62.611 62.611 64.217 -1.606 RESID 206 (S): H 7.581 7.581 8.342 -0.761 RESID 207 (D): N 117.400 117.400 120.888 -3.488 RESID 207 (D): HA 4.572 4.572 4.753 -0.181 RESID 207 (D): CA 53.099 53.099 53.336 -0.236 RESID 207 (D): CB 43.188 43.188 42.707 0.481 RESID 207 (D): H 7.085 7.085 8.005 -0.920 RESID 208 (D): N 119.405 119.405 122.792 -3.387 RESID 208 (D): HA 4.389 4.389 4.948 -0.559 RESID 208 (D): CA 53.900 53.900 53.295 0.605 RESID 208 (D): CB 41.349 41.349 42.833 -1.484 RESID 208 (D): H 8.439 8.439 8.408 0.031 RESID 209 (I): N 124.698 124.698 120.515 4.183 RESID 209 (I): HA 4.000 4.000 4.275 -0.275 RESID 209 (I): CA 62.278 62.278 60.396 1.882 RESID 209 (I): CB 39.291 39.291 38.402 0.889 RESID 209 (I): H 8.128 8.128 8.354 -0.226 RESID 210 (S): N 126.703 126.703 118.994 7.709 RESID 210 (S): HA 4.365 4.365 4.753 -0.388 RESID 210 (S): CA 57.769 57.769 57.592 0.177 RESID 210 (S): CB 64.991 64.991 64.155 0.836 RESID 210 (S): H 8.815 8.815 8.660 0.155 RESID 211 (R): N 116.885 116.885 119.417 -2.532 RESID 211 (R): HA 5.042 5.042 4.544 0.498 RESID 211 (R): CA 54.400 54.400 55.259 -0.859 RESID 211 (R): CB 34.284 34.284 31.901 2.383 RESID 211 (R): H 8.365 8.365 8.411 -0.046 RESID 212 (D): N 121.982 121.982 120.096 1.886 RESID 212 (D): HA 4.615 4.615 5.005 -0.390 RESID 212 (D): CA 52.222 52.222 53.646 -1.424 RESID 212 (D): CB 41.502 41.502 41.734 -0.232 RESID 212 (D): H 8.706 8.706 8.585 0.121 RESID 213 (S): N 114.164 114.164 115.173 -1.009 RESID 213 (S): HA 4.212 4.212 4.256 -0.044 RESID 213 (S): CA 60.840 60.840 61.171 -0.331 RESID 213 (S): CB 62.714 62.714 63.002 -0.288 RESID 213 (S): H 8.687 8.687 8.544 0.143 RESID 214 (D): N 120.899 120.899 118.811 2.088 RESID 214 (D): HA 4.825 4.825 4.833 -0.008 RESID 214 (D): CA 54.211 54.211 52.868 1.343 RESID 214 (D): CB 41.558 41.558 40.226 1.332 RESID 214 (D): H 8.193 8.193 7.764 0.429 RESID 215 (G): N 108.300 108.300 107.786 0.514 RESID 215 (G): CA 45.397 45.397 45.877 -0.480 RESID 215 (G): H 8.234 8.234 7.805 0.429 RESID 216 (M): N 120.002 120.002 117.959 2.043 RESID 216 (M): HA 4.972 4.972 4.645 0.327 RESID 216 (M): CA 53.151 53.151 54.796 -1.645 RESID 216 (M): CB 32.311 32.311 32.916 -0.605 RESID 216 (M): H 8.376 8.376 7.760 0.616 RESID 217 (D): N 127.300 127.300 118.140 9.160 RESID 217 (D): HA 4.966 4.966 4.308 0.658 RESID 217 (D): CA 55.569 55.569 55.522 0.048 RESID 217 (D): H 9.368 9.368 7.985 1.383 RESID 218 (E): N 114.400 114.400 124.330 -9.930 RESID 218 (E): HA 4.156 4.156 4.461 -0.305 RESID 218 (E): CA 55.850 55.850 55.866 -0.016 RESID 218 (E): H 8.583 8.583 8.240 0.343 RESID 219 (Q): N 115.500 115.500 116.886 -1.386 RESID 219 (Q): HA 4.311 4.311 4.486 -0.175 RESID 219 (Q): CA 55.346 55.346 55.225 0.121 RESID 219 (Q): H 7.158 7.158 7.591 -0.433 RESID 220 (C): N 122.600 122.600 117.997 4.603 RESID 220 (C): HA 4.077 4.077 5.254 -1.177 RESID 220 (C): CA 57.529 57.529 56.351 1.178 RESID 220 (C): CB 31.972 31.972 30.448 1.524 RESID 220 (C): H 8.248 8.248 8.360 -0.112 RESID 221 (R): N 130.363 130.363 124.359 6.004 RESID 221 (R): HA 4.067 4.067 4.434 -0.367 RESID 221 (R): CA 55.016 55.016 57.543 -2.527 RESID 221 (R): H 9.145 9.145 8.582 0.563 RESID 222 (W): N 124.200 124.200 120.672 3.528 RESID 222 (W): HA 4.436 4.436 4.744 -0.308 RESID 222 (W): CA 60.080 60.080 59.519 0.562 RESID 222 (W): CB 31.194 31.194 30.417 0.777 RESID 222 (W): H 9.689 9.689 8.198 1.491 RESID 223 (C): N 116.297 116.297 111.516 4.781 RESID 223 (C): HA 5.091 5.091 5.118 -0.027 RESID 223 (C): CA 59.102 59.102 56.554 2.548 RESID 223 (C): CB 32.338 32.338 26.807 5.531 RESID 223 (C): H 8.822 8.822 7.857 0.965 RESID 224 (A): N 123.112 123.112 123.543 -0.431 RESID 224 (A): HA 4.406 4.406 4.265 0.141 RESID 224 (A): CA 52.851 52.851 53.553 -0.702 RESID 224 (A): CB 17.720 17.720 17.614 0.105 RESID 224 (A): H 8.787 8.787 8.154 0.633 RESID 225 (E): N 118.300 118.300 120.652 -2.352 RESID 225 (E): HA 5.308 5.308 4.480 0.828 RESID 225 (E): CA 53.299 53.299 55.688 -2.389 RESID 225 (E): H 8.541 8.541 8.219 0.322 RESID 226 (G): N 111.995 111.995 109.605 2.390 RESID 226 (G): CA 44.403 44.403 44.857 -0.454 RESID 226 (G): H 9.837 9.837 8.492 1.345 RESID 227 (G): N 106.600 106.600 107.359 -0.759 RESID 227 (G): CA 44.971 44.971 44.036 0.935 RESID 227 (G): H 7.772 7.772 8.242 -0.470 RESID 228 (N): N 124.277 124.277 119.200 5.077 RESID 228 (N): HA 5.081 5.081 4.455 0.626 RESID 228 (N): CA 53.100 53.100 53.848 -0.748 RESID 228 (N): CB 38.084 38.084 38.278 -0.194 RESID 228 (N): H 8.876 8.876 8.549 0.327 RESID 229 (L): N 123.050 123.050 121.402 1.648 RESID 229 (L): HA 4.600 4.600 4.794 -0.194 RESID 229 (L): CA 54.362 54.362 53.462 0.901 RESID 229 (L): CB 43.500 43.500 42.949 0.551 RESID 229 (L): H 8.901 8.901 8.004 0.897 RESID 230 (I): N 123.552 123.552 123.886 -0.334 RESID 230 (I): HA 4.485 4.485 4.055 0.430 RESID 230 (I): CA 60.700 60.700 61.733 -1.033 RESID 230 (I): CB 37.399 37.399 37.840 -0.441 RESID 230 (I): H 9.406 9.406 9.246 0.160 RESID 231 (C): N 124.637 124.637 124.374 0.263 RESID 231 (C): HA 4.875 4.875 5.562 -0.687 RESID 231 (C): CA 58.359 58.359 57.027 1.332 RESID 231 (C): CB 29.434 29.434 29.027 0.407 RESID 231 (C): H 8.809 8.809 8.408 0.401 RESID 232 (C): N 125.697 125.697 122.676 3.021 RESID 232 (C): HA 4.284 4.284 4.802 -0.518 RESID 232 (C): CA 61.884 61.884 58.736 3.148 RESID 232 (C): CB 31.170 31.170 29.773 1.397 RESID 232 (C): H 8.579 8.579 8.777 -0.198 RESID 233 (D): N 123.600 123.600 124.370 -0.770 RESID 233 (D): HA 4.757 4.757 4.600 0.157 RESID 233 (D): CA 56.989 56.989 54.182 2.807 RESID 233 (D): CB 41.629 41.629 40.193 1.436 RESID 233 (D): H 8.577 8.577 8.174 0.403 RESID 234 (F): N 122.100 122.100 117.149 4.951 RESID 234 (F): HA 4.526 4.526 4.689 -0.163 RESID 234 (F): CA 59.909 59.909 58.605 1.304 RESID 234 (F): CB 41.849 41.849 39.946 1.903 RESID 234 (F): H 10.432 10.432 7.527 2.905 RESID 235 (C): N 124.300 124.300 117.570 6.730 RESID 235 (C): HA 5.156 5.156 4.842 0.314 RESID 235 (C): CA 58.045 58.045 58.209 -0.164 RESID 235 (C): CB 31.407 31.407 28.078 3.329 RESID 235 (C): H 8.476 8.476 8.150 0.326 RESID 236 (H): N 112.598 112.598 118.471 -5.873 RESID 236 (H): HA 4.983 4.983 4.155 0.828 RESID 236 (H): CA 55.398 55.398 56.876 -1.478 RESID 236 (H): CB 30.257 30.257 27.658 2.599 RESID 236 (H): H 6.699 6.699 8.503 -1.804 RESID 237 (N): N 123.600 123.600 118.925 4.675 RESID 237 (N): HA 4.801 4.801 4.940 -0.139 RESID 237 (N): CA 55.616 55.616 53.461 2.155 RESID 237 (N): H 9.097 9.097 7.920 1.177 RESID 238 (A): N 122.000 122.000 123.704 -1.704 RESID 238 (A): HA 5.409 5.409 5.379 0.030 RESID 238 (A): CA 50.364 50.364 49.964 0.400 RESID 238 (A): CB 25.070 25.070 22.174 2.896 RESID 238 (A): H 9.885 9.885 8.479 1.406 RESID 239 (F): N 116.707 116.707 121.474 -4.767 RESID 239 (F): HA 6.028 6.028 5.141 0.887 RESID 239 (F): CA 56.217 56.217 56.611 -0.394 RESID 239 (F): CB 44.664 44.664 42.893 1.771 RESID 239 (F): H 9.450 9.450 9.154 0.296 RESID 240 (C): N 126.682 126.682 124.793 1.889 RESID 240 (C): HA 5.622 5.622 4.716 0.906 RESID 240 (C): CA 57.342 57.342 57.806 -0.464 RESID 240 (C): CB 32.257 32.257 29.343 2.914 RESID 240 (C): H 11.309 11.309 9.468 1.841 RESID 241 (K): N 117.865 117.865 124.289 -6.424 RESID 241 (K): HA 3.849 3.849 3.946 -0.097 RESID 241 (K): CA 60.070 60.070 59.985 0.085 RESID 241 (K): CB 32.798 32.798 32.458 0.341 RESID 241 (K): H 8.230 8.230 8.787 -0.557 RESID 242 (K): N 117.949 117.949 118.062 -0.113 RESID 242 (K): HA 3.978 3.978 4.104 -0.126 RESID 242 (K): CA 60.370 60.370 59.290 1.080 RESID 242 (K): CB 32.316 32.316 32.095 0.221 RESID 242 (K): H 7.945 7.945 8.562 -0.618 RESID 243 (C): N 125.305 125.305 117.905 7.400 RESID 243 (C): HA 3.742 3.742 4.302 -0.560 RESID 243 (C): CA 64.827 64.827 62.812 2.015 RESID 243 (C): CB 28.241 28.241 27.304 0.937 RESID 243 (C): H 9.297 9.297 7.662 1.635 RESID 244 (I): N 119.687 119.687 121.517 -1.830 RESID 244 (I): HA 3.607 3.607 3.919 -0.312 RESID 244 (I): CA 65.950 65.950 65.667 0.283 RESID 244 (I): H 7.997 7.997 7.683 0.314 RESID 245 (L): N 120.280 120.280 120.698 -0.418 RESID 245 (L): HA 3.685 3.685 4.279 -0.594 RESID 245 (L): CA 58.235 58.235 57.563 0.672 RESID 245 (L): CB 41.958 41.958 42.086 -0.128 RESID 245 (L): H 8.810 8.810 8.807 0.003 RESID 246 (R): N 116.901 116.901 117.566 -0.665 RESID 246 (R): HA 3.817 3.817 4.081 -0.264 RESID 246 (R): CA 58.980 58.980 58.454 0.526 RESID 246 (R): CB 30.600 30.600 30.183 0.417 RESID 246 (R): H 8.086 8.086 7.587 0.499 RESID 247 (N): N 111.200 111.200 116.029 -4.829 RESID 247 (N): HA 4.603 4.603 4.517 0.086 RESID 247 (N): CA 55.808 55.808 54.835 0.973 RESID 247 (N): CB 42.484 42.484 39.050 3.434 RESID 247 (N): H 7.136 7.136 8.166 -1.030 RESID 248 (L): N 118.807 118.807 117.377 1.430 RESID 248 (L): HA 4.814 4.814 4.353 0.461 RESID 248 (L): CA 55.189 55.189 55.035 0.154 RESID 248 (L): CB 43.698 43.698 43.601 0.097 RESID 248 (L): H 8.515 8.515 7.951 0.564 RESID 249 (G): N 108.000 108.000 106.459 1.541 RESID 249 (G): CA 44.628 44.628 44.574 0.054 RESID 249 (G): H 7.955 7.955 7.607 0.348 RESID 250 (R): N 117.797 117.797 121.033 -3.236 RESID 250 (R): HA 3.843 3.843 4.296 -0.453 RESID 250 (R): CA 58.682 58.682 58.338 0.344 RESID 250 (R): CB 29.860 29.860 30.178 -0.318 RESID 250 (R): H 8.559 8.559 8.690 -0.131 RESID 251 (K): N 120.900 120.900 119.721 1.179 RESID 251 (K): HA 4.156 4.156 4.011 0.145 RESID 251 (K): CA 59.156 59.156 59.624 -0.468 RESID 251 (K): CB 31.360 31.360 31.736 -0.376 RESID 251 (K): H 8.655 8.655 8.507 0.148 RESID 252 (E): N 122.000 122.000 118.924 3.076 RESID 252 (E): HA 4.351 4.351 4.065 0.286 RESID 252 (E): CA 58.582 58.582 59.921 -1.339 RESID 252 (E): CB 28.400 28.400 29.273 -0.874 RESID 252 (E): H 7.705 7.705 8.416 -0.711 RESID 253 (L): N 117.400 117.400 120.942 -3.542 RESID 253 (L): HA 3.917 3.917 3.795 0.122 RESID 253 (L): CA 57.998 57.998 58.246 -0.248 RESID 253 (L): CB 41.482 41.482 41.804 -0.322 RESID 253 (L): H 7.285 7.285 7.604 -0.319 RESID 254 (S): N 112.100 112.100 114.320 -2.220 RESID 254 (S): HA 4.107 4.107 4.114 -0.007 RESID 254 (S): CA 61.603 61.603 61.651 -0.048 RESID 254 (S): CB 62.622 62.622 63.030 -0.408 RESID 254 (S): H 8.326 8.326 8.147 0.179 RESID 255 (T): N 118.151 118.151 118.584 -0.433 RESID 255 (T): HA 4.026 4.026 4.076 -0.050 RESID 255 (T): CA 66.261 66.261 66.876 -0.615 RESID 255 (T): CB 68.735 68.735 68.800 -0.065 RESID 255 (T): H 7.972 7.972 7.958 0.014 RESID 256 (I): N 120.100 120.100 122.984 -2.884 RESID 256 (I): HA 3.463 3.463 3.639 -0.176 RESID 256 (I): CA 64.774 64.774 64.770 0.004 RESID 256 (I): CB 37.741 37.741 37.502 0.239 RESID 256 (I): H 7.868 7.868 8.590 -0.722 RESID 257 (M): N 114.876 114.876 117.276 -2.400 RESID 257 (M): HA 4.211 4.211 4.057 0.154 RESID 257 (M): CA 55.691 55.691 58.395 -2.704 RESID 257 (M): CB 32.000 32.000 32.949 -0.949 RESID 257 (M): H 7.606 7.606 7.292 0.314 RESID 258 (D): N 119.976 119.976 118.562 1.414 RESID 258 (D): HA 4.538 4.538 4.810 -0.272 RESID 258 (D): CA 54.912 54.912 53.835 1.077 RESID 258 (D): CB 41.500 41.500 40.113 1.387 RESID 258 (D): H 7.444 7.444 7.548 -0.104 RESID 259 (E): N 124.388 124.388 120.789 3.599 RESID 259 (E): HA 4.287 4.287 4.511 -0.224 RESID 259 (E): CA 57.571 57.571 55.023 2.548 RESID 259 (E): CB 29.542 29.542 30.282 -0.740 RESID 259 (E): H 8.559 8.559 8.058 0.501 RESID 260 (N): N 117.201 117.201 117.667 -0.466 RESID 260 (N): HA 4.742 4.742 4.391 0.351 RESID 260 (N): CA 53.743 53.743 53.894 -0.151 RESID 260 (N): CB 38.918 38.918 37.647 1.271 RESID 260 (N): H 8.673 8.673 8.737 -0.064 RESID 261 (N): N 117.900 117.900 112.710 5.190 RESID 261 (N): HA 4.985 4.985 4.291 0.694 RESID 261 (N): CA 52.302 52.302 54.635 -2.333 RESID 261 (N): CB 40.614 40.614 37.251 3.363 RESID 261 (N): H 7.956 7.956 8.716 -0.760 RESID 262 (Q): N 121.500 121.500 114.920 6.580 RESID 262 (Q): HA 4.608 4.608 3.958 0.650 RESID 262 (Q): CA 55.776 55.776 54.838 0.938 RESID 262 (Q): CB 30.558 30.558 29.779 0.779 RESID 262 (Q): H 8.493 8.493 7.580 0.913 RESID 263 (W): N 128.056 128.056 122.591 5.465 RESID 263 (W): HA 4.971 4.971 4.673 0.298 RESID 263 (W): CA 58.097 58.097 57.622 0.475 RESID 263 (W): CB 30.493 30.493 30.067 0.426 RESID 263 (W): H 10.497 10.497 7.981 2.516 RESID 264 (Y): N 126.600 126.600 125.581 1.019 RESID 264 (Y): HA 4.402 4.402 4.335 0.067 RESID 264 (Y): CA 56.671 56.671 58.808 -2.137 RESID 264 (Y): CB 39.008 39.008 40.273 -1.265 RESID 264 (Y): H 7.545 7.545 8.173 -0.628 RESID 265 (C): N 124.622 124.622 114.529 10.093 RESID 265 (C): H 8.586 8.586 8.400 0.186 RESID 266 (Y): HA 4.192 4.192 4.808 -0.616 RESID 266 (Y): CA 57.715 57.715 56.639 1.076 RESID 266 (Y): CB 37.920 37.920 36.612 1.308 RESID 267 (I): N 119.504 119.504 119.692 -0.188 RESID 267 (I): HA 3.950 3.950 4.692 -0.742 RESID 267 (I): CA 61.249 61.249 60.988 0.261 RESID 267 (I): CB 35.533 35.533 38.565 -3.032 RESID 267 (I): H 9.160 9.160 7.500 1.660 RESID 268 (C): N 124.100 124.100 118.374 5.726 RESID 268 (C): HA 3.814 3.814 4.184 -0.370 RESID 268 (C): CA 65.300 65.300 61.676 3.624 RESID 268 (C): CB 29.721 29.721 27.109 2.612 RESID 268 (C): H 7.818 7.818 8.258 -0.440 RESID 269 (H): N 117.127 117.127 111.198 5.929 RESID 269 (H): HA 5.129 5.129 4.667 0.462 RESID 269 (H): CA 52.161 52.161 53.053 -0.893 RESID 269 (H): CB 31.192 31.192 28.800 2.392 RESID 269 (H): H 8.953 8.953 7.811 1.142 RESID 270 (P): HA 4.942 4.942 4.470 0.472 RESID 270 (P): CA 63.308 63.308 63.575 -0.267 RESID 270 (P): CB 32.642 32.642 31.433 1.208 RESID 271 (E): N 123.504 123.504 123.030 0.474 RESID 271 (E): HA 4.020 4.020 4.333 -0.313 RESID 271 (E): CA 61.869 61.869 58.201 3.668 RESID 271 (E): CB 27.051 27.051 29.003 -1.952 RESID 271 (E): H 8.402 8.402 8.099 0.303 RESID 272 (P): HA 4.542 4.542 4.547 -0.005 RESID 272 (P): CA 65.359 65.359 63.706 1.653 RESID 272 (P): CB 32.142 32.142 31.491 0.651 RESID 273 (L): N 112.296 112.296 114.357 -2.061 RESID 273 (L): HA 4.474 4.474 4.906 -0.432 RESID 273 (L): CB 41.542 41.542 41.416 0.126 RESID 273 (L): H 8.090 8.090 7.442 0.648 RESID 274 (L): N 121.388 121.388 122.827 -1.439 RESID 274 (L): HA 4.027 4.027 3.919 0.108 RESID 274 (L): CA 59.301 59.301 59.567 -0.266 RESID 274 (L): CB 42.100 42.100 41.748 0.352 RESID 274 (L): H 7.823 7.823 8.041 -0.218 RESID 275 (D): N 118.600 118.600 118.707 -0.107 RESID 275 (D): HA 4.541 4.541 4.312 0.229 RESID 275 (D): CA 57.703 57.703 57.362 0.341 RESID 275 (D): CB 39.443 39.443 40.601 -1.158 RESID 275 (D): H 8.694 8.694 8.465 0.229 RESID 276 (L): N 123.192 123.192 120.313 2.879 RESID 276 (L): HA 4.392 4.392 3.980 0.412 RESID 276 (L): CA 57.971 57.971 58.232 -0.261 RESID 276 (L): CB 42.542 42.542 42.055 0.487 RESID 276 (L): H 8.013 8.013 7.386 0.627 RESID 277 (V): N 126.898 126.898 118.845 8.053 RESID 277 (V): HA 3.855 3.855 3.620 0.235 RESID 277 (V): CA 66.663 66.663 67.359 -0.696 RESID 277 (V): CB 32.058 32.058 31.552 0.506 RESID 277 (V): H 8.781 8.781 7.799 0.982 RESID 278 (T): N 117.500 117.500 116.441 1.059 RESID 278 (T): HA 4.030 4.030 3.868 0.162 RESID 278 (T): CA 66.589 66.589 67.272 -0.683 RESID 278 (T): CB 68.410 68.410 68.498 -0.088 RESID 278 (T): H 8.722 8.722 8.237 0.485 RESID 279 (A): N 124.700 124.700 124.303 0.397 RESID 279 (A): HA 4.261 4.261 4.092 0.169 RESID 279 (A): CA 55.296 55.296 54.793 0.503 RESID 279 (A): CB 17.949 17.949 18.105 -0.156 RESID 279 (A): H 8.239 8.239 7.860 0.379 RESID 280 (C): N 119.276 119.276 118.115 1.161 RESID 280 (C): HA 4.114 4.114 3.981 0.133 RESID 280 (C): CA 62.103 62.103 62.380 -0.277 RESID 280 (C): CB 26.496 26.496 26.655 -0.159 RESID 280 (C): H 8.128 8.128 7.819 0.309 RESID 281 (N): N 118.000 118.000 118.389 -0.389 RESID 281 (N): HA 4.560 4.560 4.612 -0.052 RESID 281 (N): CA 56.139 56.139 56.619 -0.480 RESID 281 (N): CB 36.965 36.965 38.067 -1.102 RESID 281 (N): H 8.725 8.725 7.959 0.766 RESID 282 (S): N 116.601 116.601 116.980 -0.379 RESID 282 (S): HA 4.363 4.363 4.225 0.138 RESID 282 (S): CA 61.899 61.899 62.123 -0.224 RESID 282 (S): CB 62.630 62.630 62.924 -0.294 RESID 282 (S): H 8.542 8.542 7.603 0.939 RESID 283 (V): N 123.272 123.272 121.946 1.326 RESID 283 (V): HA 3.677 3.677 3.600 0.077 RESID 283 (V): CA 66.508 66.508 66.334 0.174 RESID 283 (V): CB 31.218 31.218 31.146 0.072 RESID 283 (V): H 7.990 7.990 7.692 0.298 RESID 284 (F): N 118.594 118.594 119.193 -0.599 RESID 284 (F): HA 4.013 4.013 4.263 -0.250 RESID 284 (F): CA 63.500 63.500 61.198 2.302 RESID 284 (F): CB 38.996 38.996 38.234 0.762 RESID 284 (F): H 8.190 8.190 7.821 0.369 RESID 285 (E): N 120.905 120.905 120.156 0.749 RESID 285 (E): HA 4.205 4.205 4.062 0.143 RESID 285 (E): CA 59.214 59.214 59.702 -0.488 RESID 285 (E): CB 29.500 29.500 29.360 0.140 RESID 285 (E): H 8.699 8.699 8.970 -0.271 RESID 286 (N): N 117.997 117.997 117.824 0.173 RESID 286 (N): HA 4.595 4.595 4.669 -0.074 RESID 286 (N): CA 55.615 55.615 56.063 -0.448 RESID 286 (N): CB 38.852 38.852 39.134 -0.282 RESID 286 (N): H 8.082 8.082 7.968 0.114 RESID 287 (L): N 120.800 120.800 122.307 -1.507 RESID 287 (L): HA 4.117 4.117 4.354 -0.237 RESID 287 (L): CA 57.798 57.798 58.113 -0.315 RESID 287 (L): H 7.904 7.904 8.631 -0.727 RESID 288 (E): N 118.200 118.200 118.043 0.157 RESID 288 (E): HA 4.079 4.079 3.937 0.142 RESID 288 (E): CA 58.997 58.997 59.999 -1.002 RESID 288 (E): CB 29.242 29.242 29.129 0.113 RESID 288 (E): H 8.157 8.157 8.611 -0.454 RESID 289 (Q): N 117.400 117.400 119.136 -1.736 RESID 289 (Q): HA 4.174 4.174 4.162 0.012 RESID 289 (Q): CA 57.989 57.989 58.291 -0.302 RESID 289 (Q): CB 28.080 28.080 28.108 -0.028 RESID 289 (Q): H 7.869 7.869 7.673 0.196 RESID 290 (L): N 121.000 121.000 121.614 -0.614 RESID 290 (L): HA 4.173 4.173 3.805 0.368 RESID 290 (L): CA 57.138 57.138 57.743 -0.605 RESID 290 (L): CB 42.000 42.000 41.650 0.350 RESID 290 (L): H 7.968 7.968 7.612 0.356 RESID 291 (L): N 118.900 118.900 119.885 -0.985 RESID 291 (L): HA 4.241 4.241 4.029 0.212 RESID 291 (L): CA 56.360 56.360 57.480 -1.120 RESID 291 (L): CB 41.472 41.472 42.310 -0.838 RESID 291 (L): H 8.154 8.154 7.901 0.253 RESID 292 (Q): N 117.993 117.993 115.159 2.834 RESID 292 (Q): HA 4.272 4.272 4.526 -0.254 RESID 292 (Q): CA 56.632 56.632 54.947 1.685 RESID 292 (Q): CB 28.584 28.584 28.780 -0.196 RESID 292 (Q): H 7.896 7.896 7.648 0.248 RESID 293 (Q): N 118.889 118.889 119.736 -0.847 RESID 293 (Q): HA 4.269 4.269 4.470 -0.201 RESID 293 (Q): CA 56.454 56.454 55.542 0.911 RESID 293 (Q): CB 29.069 29.069 30.328 -1.259 RESID 293 (Q): H 8.091 8.091 7.550 0.541 RESID 294 (N): N 118.604 118.604 120.063 -1.459 RESID 294 (N): HA 4.759 4.759 4.827 -0.068 RESID 294 (N): CA 53.221 53.221 52.525 0.696 RESID 294 (N): CB 38.733 38.733 40.077 -1.343 RESID 294 (N): H 8.273 8.273 8.505 -0.232 RESID 295 (K): N 121.685 121.685 122.391 -0.706 RESID 295 (K): HA 4.360 4.360 4.598 -0.238 RESID 295 (K): CA 56.173 56.173 56.573 -0.400 RESID 295 (K): CB 32.535 32.535 32.905 -0.370 RESID 295 (K): H 8.089 8.089 8.567 -0.478 N HA C CA CB H RESID 157 (M): ----- -0.042 ----- -0.308 ----- ----- RESID 158 (A): 2.295 -0.194 ----- 0.635 -1.515 0.466 RESID 159 (D): -1.919 -0.201 ----- -0.612 -0.206 -0.378 RESID 160 (K): 1.799 0.000 ----- ----- ----- 0.650 RESID 161 (R): 1.131 0.190 ----- ----- ----- 0.109 RESID 162 (G): -1.889 ----- ----- 0.298 ----- 0.171 RESID 163 (D): -0.788 -0.235 ----- 0.443 ----- 0.083 RESID 164 (G): -1.384 ----- ----- -0.122 ----- 0.046 RESID 165 (L): 1.498 -0.523 ----- 0.648 -2.744 0.097 RESID 166 (H): 0.936 -0.188 ----- 0.859 -1.817 -0.154 RESID 167 (G): 0.942 ----- ----- 0.232 ----- -0.104 RESID 168 (I): -4.155 0.063 ----- 0.274 -2.638 -0.150 RESID 169 (V): 0.495 0.158 ----- -1.454 1.732 0.499 RESID 170 (S): -2.219 0.489 ----- -1.303 -0.655 -0.016 RESID 171 (C): 0.074 0.013 ----- -0.847 2.709 0.407 RESID 172 (T): 4.035 0.262 ----- 0.506 0.635 0.462 RESID 173 (A): 10.010 0.324 ----- 0.782 3.326 1.855 RESID 174 (C): 0.634 0.442 ----- -1.218 4.784 0.807 RESID 175 (G): 3.298 ----- ----- 0.724 ----- -0.129 RESID 176 (Q): 3.567 -0.130 ----- 2.100 -2.679 0.742 RESID 177 (Q): 0.548 0.261 ----- 0.108 -0.210 0.143 RESID 178 (V): -3.995 0.594 ----- -2.671 ----- 0.886 RESID 179 (N): -2.115 0.518 ----- -2.732 -0.418 0.693 RESID 181 (F): ----- -0.278 ----- 0.028 -1.250 ----- RESID 182 (Q): -2.417 0.115 ----- -2.300 0.361 -0.790 RESID 183 (K): -0.831 -0.642 ----- 1.948 -0.219 0.173 RESID 184 (D): -2.870 -0.436 ----- 0.361 -2.292 0.470 RESID 185 (S): -2.648 -0.088 ----- 1.088 0.622 -0.661 RESID 186 (I): -2.961 -0.122 ----- -0.976 0.987 -0.501 RESID 187 (Y): -1.593 -0.631 ----- 1.291 2.813 1.053 RESID 188 (R): -3.992 -0.208 ----- -1.476 1.099 -0.114 RESID 189 (H): -1.038 -0.313 ----- -0.122 1.356 0.719 RESID 190 (P): ----- -0.263 ----- 0.442 0.722 ----- RESID 191 (S): -3.882 0.618 ----- -1.949 1.823 0.400 RESID 192 (L): 6.835 -0.781 ----- 1.886 1.532 1.623 RESID 193 (Q): -10.679 -0.174 ----- 0.220 -1.783 0.634 RESID 194 (V): -13.548 0.084 ----- -1.585 ----- -1.545 RESID 195 (L): 1.087 -0.006 ----- 3.599 0.286 0.690 RESID 196 (I): 7.332 1.517 ----- 0.953 1.400 1.959 RESID 197 (C): 6.485 0.026 ----- 0.599 2.008 1.569 RESID 198 (K): -4.091 -0.158 ----- -0.465 0.385 -0.473 RESID 199 (N): 1.610 -0.094 ----- 0.624 0.037 -0.217 RESID 200 (C): 8.126 0.192 ----- 2.358 2.026 1.267 RESID 201 (F): 1.642 -0.308 ----- 1.361 0.616 0.869 RESID 202 (K): -3.129 -0.252 ----- -0.327 -0.537 0.471 RESID 203 (Y): 0.144 0.253 ----- -1.302 -0.239 0.425 RESID 204 (Y): 3.723 -1.111 ----- 3.027 0.779 1.101 RESID 205 (M): -5.060 0.124 ----- -3.603 -2.056 -0.761 RESID 206 (S): 3.906 -0.417 ----- 1.391 -1.606 -0.761 RESID 207 (D): -3.488 -0.181 ----- -0.236 0.481 -0.920 RESID 208 (D): -3.387 -0.559 ----- 0.605 -1.484 0.031 RESID 209 (I): 4.183 -0.275 ----- 1.882 0.889 -0.226 RESID 210 (S): 7.709 -0.388 ----- 0.177 0.836 0.155 RESID 211 (R): -2.532 0.498 ----- -0.859 2.383 -0.046 RESID 212 (D): 1.886 -0.390 ----- -1.424 -0.232 0.121 RESID 213 (S): -1.009 -0.044 ----- -0.331 -0.288 0.143 RESID 214 (D): 2.088 -0.008 ----- 1.343 1.332 0.429 RESID 215 (G): 0.514 ----- ----- -0.480 ----- 0.429 RESID 216 (M): 2.043 0.327 ----- -1.645 -0.605 0.616 RESID 217 (D): 9.160 0.658 ----- 0.048 ----- 1.383 RESID 218 (E): -9.930 -0.305 ----- -0.016 ----- 0.343 RESID 219 (Q): -1.386 -0.175 ----- 0.121 ----- -0.433 RESID 220 (C): 4.603 -1.177 ----- 1.178 1.524 -0.112 RESID 221 (R): 6.004 -0.367 ----- -2.527 ----- 0.563 RESID 222 (W): 3.528 -0.308 ----- 0.562 0.777 1.491 RESID 223 (C): 4.781 -0.027 ----- 2.548 5.531 0.965 RESID 224 (A): -0.431 0.141 ----- -0.702 0.105 0.633 RESID 225 (E): -2.352 0.828 ----- -2.389 ----- 0.322 RESID 226 (G): 2.390 ----- ----- -0.454 ----- 1.345 RESID 227 (G): -0.759 ----- ----- 0.935 ----- -0.470 RESID 228 (N): 5.077 0.626 ----- -0.748 -0.194 0.327 RESID 229 (L): 1.648 -0.194 ----- 0.901 0.551 0.897 RESID 230 (I): -0.334 0.430 ----- -1.033 -0.441 0.160 RESID 231 (C): 0.263 -0.687 ----- 1.332 0.407 0.401 RESID 232 (C): 3.021 -0.518 ----- 3.148 1.397 -0.198 RESID 233 (D): -0.770 0.157 ----- 2.807 1.436 0.403 RESID 234 (F): 4.951 -0.163 ----- 1.304 1.903 2.905 RESID 235 (C): 6.730 0.314 ----- -0.164 3.329 0.326 RESID 236 (H): -5.873 0.828 ----- -1.478 2.599 -1.804 RESID 237 (N): 4.675 -0.139 ----- 2.155 ----- 1.177 RESID 238 (A): -1.704 0.030 ----- 0.400 2.896 1.406 RESID 239 (F): -4.767 0.887 ----- -0.394 1.771 0.296 RESID 240 (C): 1.889 0.906 ----- -0.464 2.914 1.841 RESID 241 (K): -6.424 -0.097 ----- 0.085 0.341 -0.557 RESID 242 (K): -0.113 -0.126 ----- 1.080 0.221 -0.618 RESID 243 (C): 7.400 -0.560 ----- 2.015 0.937 1.635 RESID 244 (I): -1.830 -0.312 ----- 0.283 ----- 0.314 RESID 245 (L): -0.418 -0.594 ----- 0.672 -0.128 0.003 RESID 246 (R): -0.665 -0.264 ----- 0.526 0.417 0.499 RESID 247 (N): -4.829 0.086 ----- 0.973 3.434 -1.030 RESID 248 (L): 1.430 0.461 ----- 0.154 0.097 0.564 RESID 249 (G): 1.541 ----- ----- 0.054 ----- 0.348 RESID 250 (R): -3.236 -0.453 ----- 0.344 -0.318 -0.131 RESID 251 (K): 1.179 0.145 ----- -0.468 -0.376 0.148 RESID 252 (E): 3.076 0.286 ----- -1.339 -0.874 -0.711 RESID 253 (L): -3.542 0.122 ----- -0.248 -0.322 -0.319 RESID 254 (S): -2.220 -0.007 ----- -0.048 -0.408 0.179 RESID 255 (T): -0.433 -0.050 ----- -0.615 -0.065 0.014 RESID 256 (I): -2.884 -0.176 ----- 0.004 0.239 -0.722 RESID 257 (M): -2.400 0.154 ----- -2.704 -0.949 0.314 RESID 258 (D): 1.414 -0.272 ----- 1.077 1.387 -0.104 RESID 259 (E): 3.599 -0.224 ----- 2.548 -0.740 0.501 RESID 260 (N): -0.466 0.351 ----- -0.151 1.271 -0.064 RESID 261 (N): 5.190 0.694 ----- -2.333 3.363 -0.760 RESID 262 (Q): 6.580 0.650 ----- 0.938 0.779 0.913 RESID 263 (W): 5.465 0.298 ----- 0.475 0.426 2.516 RESID 264 (Y): 1.019 0.067 ----- -2.137 -1.265 -0.628 RESID 265 (C): 10.093 ----- ----- ----- ----- 0.186 RESID 266 (Y): ----- -0.616 ----- 1.076 1.308 ----- RESID 267 (I): -0.188 -0.742 ----- 0.261 -3.032 1.660 RESID 268 (C): 5.726 -0.370 ----- 3.624 2.612 -0.440 RESID 269 (H): 5.929 0.462 ----- -0.893 2.392 1.142 RESID 270 (P): ----- 0.472 ----- -0.267 1.208 ----- RESID 271 (E): 0.474 -0.313 ----- 3.668 -1.952 0.303 RESID 272 (P): ----- -0.005 ----- 1.653 0.651 ----- RESID 273 (L): -2.061 -0.432 ----- ----- 0.126 0.648 RESID 274 (L): -1.439 0.108 ----- -0.266 0.352 -0.218 RESID 275 (D): -0.107 0.229 ----- 0.341 -1.158 0.229 RESID 276 (L): 2.879 0.412 ----- -0.261 0.487 0.627 RESID 277 (V): 8.053 0.235 ----- -0.696 0.506 0.982 RESID 278 (T): 1.059 0.162 ----- -0.683 -0.088 0.485 RESID 279 (A): 0.397 0.169 ----- 0.503 -0.156 0.379 RESID 280 (C): 1.161 0.133 ----- -0.277 -0.159 0.309 RESID 281 (N): -0.389 -0.052 ----- -0.480 -1.102 0.766 RESID 282 (S): -0.379 0.138 ----- -0.224 -0.294 0.939 RESID 283 (V): 1.326 0.077 ----- 0.174 0.072 0.298 RESID 284 (F): -0.599 -0.250 ----- 2.302 0.762 0.369 RESID 285 (E): 0.749 0.143 ----- -0.488 0.140 -0.271 RESID 286 (N): 0.173 -0.074 ----- -0.448 -0.282 0.114 RESID 287 (L): -1.507 -0.237 ----- -0.315 ----- -0.727 RESID 288 (E): 0.157 0.142 ----- -1.002 0.113 -0.454 RESID 289 (Q): -1.736 0.012 ----- -0.302 -0.028 0.196 RESID 290 (L): -0.614 0.368 ----- -0.605 0.350 0.356 RESID 291 (L): -0.985 0.212 ----- -1.120 -0.838 0.253 RESID 292 (Q): 2.834 -0.254 ----- 1.685 -0.196 0.248 RESID 293 (Q): -0.847 -0.201 ----- 0.911 -1.259 0.541 RESID 294 (N): -1.459 -0.068 ----- 0.696 -1.343 -0.232 RESID 295 (K): -0.706 -0.238 ----- -0.400 -0.370 -0.478 DATA CS_STAT_INFO N RMS: 3.931 ppm Count: 132 Average Difference: -0.529 +/- 3.910 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 146 Average Difference: -0.018 +/- 0.408 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: 1.357 ppm Count: 135 Average Difference: -0.141 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 116 Average Difference: -0.389 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.795 ppm Count: 132 Average Difference: -0.305 +/- 0.737 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.744 -0.357 RESID 156 (A): CA 52.445 52.445 51.995 0.450 RESID 156 (A): CB 19.256 19.256 19.384 -0.128 RESID 157 (M): HA 4.476 4.476 4.679 -0.203 RESID 157 (M): CA 55.401 55.401 55.672 -0.271 RESID 158 (A): N 124.828 124.828 126.393 -1.565 RESID 158 (A): HA 4.314 4.314 4.629 -0.315 RESID 158 (A): CA 52.511 52.511 51.987 0.524 RESID 158 (A): CB 19.001 19.001 20.559 -1.558 RESID 158 (A): H 8.382 8.382 8.290 0.092 RESID 159 (D): N 119.418 119.418 122.083 -2.665 RESID 159 (D): HA 4.590 4.590 4.773 -0.183 RESID 159 (D): CA 54.136 54.136 54.520 -0.384 RESID 159 (D): CB 41.015 41.015 40.908 0.107 RESID 159 (D): H 8.312 8.312 8.600 -0.288 RESID 160 (K): N 121.604 121.604 121.834 -0.230 RESID 160 (K): HA 4.343 4.343 4.615 -0.272 RESID 160 (K): H 8.274 8.274 8.426 -0.152 RESID 161 (R): N 121.611 121.611 121.155 0.456 RESID 161 (R): HA 4.327 4.327 4.478 -0.151 RESID 161 (R): H 8.430 8.430 8.630 -0.200 RESID 162 (G): N 109.606 109.606 113.099 -3.493 RESID 162 (G): CA 45.047 45.047 44.846 0.201 RESID 162 (G): H 8.473 8.473 8.653 -0.180 RESID 163 (D): N 120.187 120.187 119.741 0.446 RESID 163 (D): HA 4.649 4.649 4.921 -0.272 RESID 163 (D): CA 54.151 54.151 52.880 1.272 RESID 163 (D): H 8.296 8.296 7.891 0.405 RESID 164 (G): N 108.816 108.816 108.269 0.547 RESID 164 (G): CA 45.367 45.367 45.416 -0.049 RESID 164 (G): H 8.458 8.458 8.186 0.272 RESID 165 (L): N 121.195 121.195 122.540 -1.345 RESID 165 (L): HA 4.316 4.316 4.757 -0.441 RESID 165 (L): CA 55.000 55.000 54.585 0.415 RESID 165 (L): CB 41.932 41.932 44.376 -2.444 RESID 165 (L): H 8.137 8.137 7.773 0.364 RESID 166 (H): N 119.387 119.387 119.080 0.307 RESID 166 (H): HA 4.655 4.655 4.953 -0.298 RESID 166 (H): CA 56.269 56.269 55.446 0.823 RESID 166 (H): CB 30.697 30.697 31.200 -0.502 RESID 166 (H): H 8.270 8.270 8.106 0.164 RESID 167 (G): N 109.899 109.899 110.955 -1.056 RESID 167 (G): CA 45.105 45.105 44.315 0.790 RESID 167 (G): H 8.276 8.276 8.284 -0.008 RESID 168 (I): N 119.597 119.597 120.849 -1.252 RESID 168 (I): HA 4.323 4.323 4.287 0.036 RESID 168 (I): CA 60.600 60.600 60.455 0.145 RESID 168 (I): CB 38.950 38.950 41.053 -2.103 RESID 168 (I): H 7.962 7.962 8.022 -0.060 RESID 169 (V): N 127.578 127.578 125.600 1.978 RESID 169 (V): HA 4.280 4.280 4.048 0.232 RESID 169 (V): CA 61.317 61.317 62.704 -1.387 RESID 169 (V): CB 33.402 33.402 30.320 3.083 RESID 169 (V): H 9.011 9.011 8.494 0.517 RESID 170 (S): N 118.596 118.596 120.301 -1.705 RESID 170 (S): HA 5.140 5.140 4.620 0.520 RESID 170 (S): CA 55.985 55.985 56.633 -0.648 RESID 170 (S): CB 65.261 65.261 66.039 -0.778 RESID 170 (S): H 8.242 8.242 7.765 0.477 RESID 171 (C): N 123.783 123.783 123.109 0.674 RESID 171 (C): HA 4.181 4.181 4.172 0.009 RESID 171 (C): CA 59.844 59.844 60.634 -0.790 RESID 171 (C): CB 31.373 31.373 28.646 2.727 RESID 171 (C): H 8.894 8.894 8.520 0.374 RESID 172 (T): N 121.703 121.703 117.829 3.874 RESID 172 (T): HA 4.386 4.386 4.115 0.271 RESID 172 (T): CA 64.667 64.667 64.259 0.408 RESID 172 (T): CB 69.498 69.498 68.837 0.661 RESID 172 (T): H 8.788 8.788 8.276 0.512 RESID 173 (A): N 131.364 131.364 121.343 10.021 RESID 173 (A): HA 4.496 4.496 4.118 0.378 RESID 173 (A): CA 54.025 54.025 53.510 0.515 RESID 173 (A): CB 22.182 22.182 18.514 3.668 RESID 173 (A): H 9.680 9.680 8.046 1.634 RESID 174 (C): N 115.498 115.498 114.508 0.990 RESID 174 (C): HA 4.968 4.968 4.722 0.246 RESID 174 (C): CA 58.094 58.094 59.486 -1.392 RESID 174 (C): CB 33.244 33.244 29.152 4.092 RESID 174 (C): H 8.470 8.470 7.675 0.795 RESID 175 (G): N 112.464 112.464 108.157 4.307 RESID 175 (G): CA 45.706 45.706 45.078 0.628 RESID 175 (G): H 7.884 7.884 7.895 -0.011 RESID 176 (Q): N 121.784 121.784 118.382 3.402 RESID 176 (Q): HA 4.376 4.376 4.411 -0.035 RESID 176 (Q): CA 56.291 56.291 54.696 1.595 RESID 176 (Q): CB 29.341 29.341 31.722 -2.381 RESID 176 (Q): H 8.723 8.723 7.936 0.787 RESID 177 (Q): N 122.900 122.900 123.125 -0.225 RESID 177 (Q): HA 4.530 4.530 4.173 0.357 RESID 177 (Q): CA 56.550 56.550 57.014 -0.465 RESID 177 (Q): CB 28.460 28.460 29.247 -0.787 RESID 177 (Q): H 8.721 8.721 8.593 0.128 RESID 178 (V): N 121.000 121.000 125.481 -4.481 RESID 178 (V): HA 4.524 4.524 4.029 0.495 RESID 178 (V): CA 59.877 59.877 62.265 -2.388 RESID 178 (V): H 8.689 8.689 7.872 0.817 RESID 179 (N): N 121.392 121.392 123.494 -2.102 RESID 179 (N): HA 4.876 4.876 4.327 0.549 RESID 179 (N): CA 52.149 52.149 54.431 -2.281 RESID 179 (N): CB 37.977 37.977 38.450 -0.473 RESID 179 (N): H 8.635 8.635 8.168 0.467 RESID 181 (F): HA 4.460 4.460 4.744 -0.284 RESID 181 (F): CA 56.998 56.998 56.730 0.268 RESID 181 (F): CB 38.393 38.393 39.859 -1.466 RESID 182 (Q): N 119.300 119.300 122.180 -2.880 RESID 182 (Q): HA 4.518 4.518 4.453 0.065 RESID 182 (Q): CA 54.342 54.342 56.106 -1.764 RESID 182 (Q): CB 30.350 30.350 30.074 0.276 RESID 182 (Q): H 7.494 7.494 8.219 -0.725 RESID 183 (K): N 124.516 124.516 124.729 -0.213 RESID 183 (K): HA 3.922 3.922 4.466 -0.544 RESID 183 (K): CA 58.312 58.312 56.238 2.074 RESID 183 (K): CB 32.286 32.286 32.516 -0.230 RESID 183 (K): H 8.779 8.779 8.533 0.246 RESID 184 (D): N 116.500 116.500 119.394 -2.894 RESID 184 (D): HA 4.459 4.459 4.752 -0.293 RESID 184 (D): CA 54.536 54.536 54.178 0.358 RESID 184 (D): CB 39.971 39.971 41.271 -1.300 RESID 184 (D): H 8.556 8.556 8.210 0.346 RESID 185 (S): N 111.505 111.505 114.076 -2.571 RESID 185 (S): HA 4.695 4.695 4.764 -0.069 RESID 185 (S): CA 59.747 59.747 57.820 1.927 RESID 185 (S): CB 65.198 65.198 64.106 1.091 RESID 185 (S): H 7.933 7.933 8.485 -0.552 RESID 186 (I): N 113.394 113.394 116.161 -2.767 RESID 186 (I): HA 4.886 4.886 5.046 -0.160 RESID 186 (I): CA 59.579 59.579 60.694 -1.115 RESID 186 (I): CB 41.812 41.812 40.522 1.290 RESID 186 (I): H 7.105 7.105 7.540 -0.435 RESID 187 (Y): N 119.098 119.098 121.504 -2.406 RESID 187 (Y): HA 4.523 4.523 5.145 -0.622 RESID 187 (Y): CA 57.260 57.260 55.589 1.671 RESID 187 (Y): CB 43.440 43.440 40.862 2.578 RESID 187 (Y): H 8.954 8.954 7.772 1.182 RESID 188 (R): N 118.502 118.502 123.079 -4.577 RESID 188 (R): HA 4.637 4.637 4.809 -0.172 RESID 188 (R): CA 54.752 54.752 56.334 -1.582 RESID 188 (R): CB 31.251 31.251 30.516 0.735 RESID 188 (R): H 8.412 8.412 8.520 -0.108 RESID 189 (H): N 126.596 126.596 128.650 -2.054 RESID 189 (H): HA 4.592 4.592 4.940 -0.348 RESID 189 (H): CA 55.721 55.721 56.071 -0.350 RESID 189 (H): CB 32.472 32.472 31.206 1.266 RESID 189 (H): H 9.813 9.813 9.175 0.638 RESID 190 (P): HA 4.298 4.298 4.559 -0.261 RESID 190 (P): CA 65.276 65.276 64.997 0.279 RESID 190 (P): CB 32.851 32.851 32.242 0.609 RESID 191 (S): N 110.003 110.003 114.211 -4.208 RESID 191 (S): HA 4.918 4.918 4.296 0.622 RESID 191 (S): CA 59.031 59.031 61.010 -1.979 RESID 191 (S): CB 65.104 65.104 63.295 1.809 RESID 191 (S): H 8.934 8.934 8.556 0.378 RESID 192 (L): N 120.959 120.959 113.314 7.645 RESID 192 (L): HA 4.129 4.129 4.886 -0.757 RESID 192 (L): CA 55.146 55.146 53.220 1.926 RESID 192 (L): CB 43.996 43.996 42.543 1.453 RESID 192 (L): H 8.649 8.649 7.053 1.596 RESID 193 (Q): N 108.600 108.600 119.580 -10.980 RESID 193 (Q): HA 3.905 3.905 4.066 -0.161 RESID 193 (Q): CA 56.814 56.814 56.599 0.215 RESID 193 (Q): CB 25.034 25.034 26.923 -1.889 RESID 193 (Q): H 8.465 8.465 7.820 0.645 RESID 194 (V): N 105.325 105.325 119.381 -14.056 RESID 194 (V): HA 4.550 4.550 4.466 0.084 RESID 194 (V): CA 58.641 58.641 60.390 -1.749 RESID 194 (V): H 6.256 6.256 7.779 -1.523 RESID 195 (L): N 123.100 123.100 122.450 0.650 RESID 195 (L): HA 4.816 4.816 4.781 0.035 RESID 195 (L): CA 58.182 58.182 54.726 3.456 RESID 195 (L): CB 43.570 43.570 43.300 0.270 RESID 195 (L): H 9.154 9.154 8.505 0.649 RESID 196 (I): N 124.396 124.396 117.379 7.017 RESID 196 (I): HA 6.352 6.352 4.827 1.525 RESID 196 (I): CA 59.230 59.230 58.252 0.978 RESID 196 (I): CB 43.270 43.270 41.878 1.392 RESID 196 (I): H 9.766 9.766 7.849 1.917 RESID 197 (C): N 121.500 121.500 115.073 6.427 RESID 197 (C): HA 5.262 5.262 5.221 0.041 RESID 197 (C): CA 56.703 56.703 56.180 0.523 RESID 197 (C): CB 33.300 33.300 30.890 2.409 RESID 197 (C): H 9.882 9.882 8.349 1.533 RESID 198 (K): N 117.995 117.995 122.274 -4.279 RESID 198 (K): HA 3.989 3.989 4.175 -0.186 RESID 198 (K): CA 59.660 59.660 60.444 -0.784 RESID 198 (K): CB 32.700 32.700 32.496 0.204 RESID 198 (K): H 8.089 8.089 8.854 -0.765 RESID 199 (N): N 119.200 119.200 117.280 1.920 RESID 199 (N): HA 4.514 4.514 4.561 -0.047 RESID 199 (N): CA 56.720 56.720 56.270 0.450 RESID 199 (N): CB 38.167 38.167 38.202 -0.035 RESID 199 (N): H 8.356 8.356 8.504 -0.148 RESID 200 (C): N 126.600 126.600 118.384 8.216 RESID 200 (C): HA 4.181 4.181 4.056 0.125 RESID 200 (C): CA 65.495 65.495 63.070 2.425 RESID 200 (C): CB 28.182 28.182 26.206 1.976 RESID 200 (C): H 9.189 9.189 7.740 1.449 RESID 201 (F): N 121.962 121.962 120.339 1.623 RESID 201 (F): HA 3.870 3.870 4.127 -0.257 RESID 201 (F): CA 62.269 62.269 60.601 1.668 RESID 201 (F): CB 39.167 39.167 38.561 0.606 RESID 201 (F): H 8.826 8.826 7.892 0.934 RESID 202 (K): N 117.400 117.400 120.314 -2.914 RESID 202 (K): HA 3.698 3.698 3.876 -0.178 RESID 202 (K): CA 58.952 58.952 60.175 -1.223 RESID 202 (K): CB 31.542 31.542 32.269 -0.727 RESID 202 (K): H 8.512 8.512 7.906 0.606 RESID 203 (Y): N 120.400 120.400 120.469 -0.069 RESID 203 (Y): HA 4.414 4.414 4.225 0.189 RESID 203 (Y): CA 60.772 60.772 61.175 -0.403 RESID 203 (Y): CB 38.446 38.446 38.600 -0.154 RESID 203 (Y): H 8.133 8.133 7.638 0.495 RESID 204 (Y): N 121.783 121.783 118.105 3.678 RESID 204 (Y): HA 3.495 3.495 4.706 -1.211 RESID 204 (Y): CA 61.950 61.950 58.853 3.097 RESID 204 (Y): CB 38.492 38.492 37.665 0.827 RESID 204 (Y): H 8.765 8.765 7.513 1.252 RESID 205 (M): N 110.800 110.800 115.132 -4.332 RESID 205 (M): HA 4.349 4.349 4.242 0.107 RESID 205 (M): CA 53.505 53.505 57.110 -3.605 RESID 205 (M): CB 30.384 30.384 32.612 -2.228 RESID 205 (M): H 7.771 7.771 8.459 -0.688 RESID 206 (S): N 116.800 116.800 114.063 2.737 RESID 206 (S): HA 3.919 3.919 4.391 -0.472 RESID 206 (S): CA 61.621 61.621 60.028 1.593 RESID 206 (S): CB 62.611 62.611 64.648 -2.037 RESID 206 (S): H 7.581 7.581 8.362 -0.781 RESID 207 (D): N 117.400 117.400 121.191 -3.791 RESID 207 (D): HA 4.572 4.572 4.807 -0.235 RESID 207 (D): CA 53.099 53.099 53.786 -0.687 RESID 207 (D): CB 43.188 43.188 43.042 0.145 RESID 207 (D): H 7.085 7.085 8.161 -1.076 RESID 208 (D): N 119.405 119.405 122.354 -2.949 RESID 208 (D): HA 4.389 4.389 4.978 -0.589 RESID 208 (D): CA 53.900 53.900 53.477 0.423 RESID 208 (D): CB 41.349 41.349 43.060 -1.711 RESID 208 (D): H 8.439 8.439 8.498 -0.059 RESID 209 (I): N 124.698 124.698 121.087 3.611 RESID 209 (I): HA 4.000 4.000 4.392 -0.392 RESID 209 (I): CA 62.278 62.278 60.460 1.818 RESID 209 (I): CB 39.291 39.291 38.550 0.741 RESID 209 (I): H 8.128 8.128 8.367 -0.239 RESID 210 (S): N 126.703 126.703 119.757 6.946 RESID 210 (S): HA 4.365 4.365 4.714 -0.349 RESID 210 (S): CA 57.769 57.769 56.657 1.112 RESID 210 (S): CB 64.991 64.991 64.858 0.133 RESID 210 (S): H 8.815 8.815 8.317 0.498 RESID 211 (R): N 116.885 116.885 119.830 -2.945 RESID 211 (R): HA 5.042 5.042 4.746 0.296 RESID 211 (R): CA 54.400 54.400 55.956 -1.556 RESID 211 (R): CB 34.284 34.284 31.996 2.288 RESID 211 (R): H 8.365 8.365 8.527 -0.162 RESID 212 (D): N 121.982 121.982 124.056 -2.074 RESID 212 (D): HA 4.615 4.615 5.007 -0.392 RESID 212 (D): CA 52.222 52.222 52.989 -0.767 RESID 212 (D): CB 41.502 41.502 44.992 -3.490 RESID 212 (D): H 8.706 8.706 8.768 -0.062 RESID 213 (S): N 114.164 114.164 114.894 -0.730 RESID 213 (S): HA 4.212 4.212 4.051 0.161 RESID 213 (S): CA 60.840 60.840 60.770 0.070 RESID 213 (S): CB 62.714 62.714 62.966 -0.252 RESID 213 (S): H 8.687 8.687 8.652 0.035 RESID 214 (D): N 120.899 120.899 123.055 -2.156 RESID 214 (D): HA 4.825 4.825 4.925 -0.100 RESID 214 (D): CA 54.211 54.211 53.186 1.025 RESID 214 (D): CB 41.558 41.558 40.786 0.772 RESID 214 (D): H 8.193 8.193 8.103 0.090 RESID 215 (G): N 108.300 108.300 106.806 1.494 RESID 215 (G): CA 45.397 45.397 45.717 -0.320 RESID 215 (G): H 8.234 8.234 8.277 -0.043 RESID 216 (M): N 120.002 120.002 117.475 2.527 RESID 216 (M): HA 4.972 4.972 4.741 0.231 RESID 216 (M): CA 53.151 53.151 53.702 -0.551 RESID 216 (M): CB 32.311 32.311 35.706 -3.395 RESID 216 (M): H 8.376 8.376 7.404 0.972 RESID 217 (D): N 127.300 127.300 123.646 3.654 RESID 217 (D): HA 4.966 4.966 4.926 0.040 RESID 217 (D): CA 55.569 55.569 55.622 -0.053 RESID 217 (D): H 9.368 9.368 8.730 0.638 RESID 218 (E): N 114.400 114.400 123.199 -8.799 RESID 218 (E): HA 4.156 4.156 4.504 -0.348 RESID 218 (E): CA 55.850 55.850 55.793 0.057 RESID 218 (E): H 8.583 8.583 8.605 -0.022 RESID 219 (Q): N 115.500 115.500 117.074 -1.574 RESID 219 (Q): HA 4.311 4.311 4.500 -0.189 RESID 219 (Q): CA 55.346 55.346 54.312 1.034 RESID 219 (Q): H 7.158 7.158 7.606 -0.448 RESID 220 (C): N 122.600 122.600 117.933 4.667 RESID 220 (C): HA 4.077 4.077 5.013 -0.936 RESID 220 (C): CA 57.529 57.529 56.765 0.764 RESID 220 (C): CB 31.972 31.972 30.788 1.184 RESID 220 (C): H 8.248 8.248 8.382 -0.134 RESID 221 (R): N 130.363 130.363 124.067 6.296 RESID 221 (R): HA 4.067 4.067 4.401 -0.334 RESID 221 (R): CA 55.016 55.016 57.966 -2.950 RESID 221 (R): H 9.145 9.145 8.421 0.724 RESID 222 (W): N 124.200 124.200 120.508 3.692 RESID 222 (W): HA 4.436 4.436 4.685 -0.249 RESID 222 (W): CA 60.080 60.080 59.490 0.590 RESID 222 (W): CB 31.194 31.194 30.426 0.768 RESID 222 (W): H 9.689 9.689 8.172 1.517 RESID 223 (C): N 116.297 116.297 110.774 5.523 RESID 223 (C): HA 5.091 5.091 5.017 0.074 RESID 223 (C): CA 59.102 59.102 56.048 3.054 RESID 223 (C): CB 32.338 32.338 27.557 4.781 RESID 223 (C): H 8.822 8.822 7.737 1.085 RESID 224 (A): N 123.112 123.112 124.111 -0.999 RESID 224 (A): HA 4.406 4.406 4.233 0.173 RESID 224 (A): CA 52.851 52.851 52.927 -0.076 RESID 224 (A): CB 17.720 17.720 17.966 -0.246 RESID 224 (A): H 8.787 8.787 8.085 0.702 RESID 225 (E): N 118.300 118.300 120.540 -2.240 RESID 225 (E): HA 5.308 5.308 4.450 0.858 RESID 225 (E): CA 53.299 53.299 55.607 -2.308 RESID 225 (E): H 8.541 8.541 8.111 0.430 RESID 226 (G): N 111.995 111.995 110.710 1.285 RESID 226 (G): CA 44.403 44.403 45.669 -1.266 RESID 226 (G): H 9.837 9.837 8.280 1.557 RESID 227 (G): N 106.600 106.600 106.773 -0.173 RESID 227 (G): CA 44.971 44.971 43.956 1.015 RESID 227 (G): H 7.772 7.772 8.473 -0.701 RESID 228 (N): N 124.277 124.277 119.115 5.162 RESID 228 (N): HA 5.081 5.081 4.460 0.621 RESID 228 (N): CA 53.100 53.100 53.890 -0.790 RESID 228 (N): CB 38.084 38.084 38.391 -0.307 RESID 228 (N): H 8.876 8.876 8.520 0.356 RESID 229 (L): N 123.050 123.050 122.293 0.757 RESID 229 (L): HA 4.600 4.600 4.882 -0.282 RESID 229 (L): CA 54.362 54.362 53.365 0.997 RESID 229 (L): CB 43.500 43.500 43.637 -0.137 RESID 229 (L): H 8.901 8.901 8.064 0.837 RESID 230 (I): N 123.552 123.552 123.311 0.241 RESID 230 (I): HA 4.485 4.485 3.975 0.510 RESID 230 (I): CA 60.700 60.700 61.923 -1.223 RESID 230 (I): CB 37.399 37.399 38.440 -1.041 RESID 230 (I): H 9.406 9.406 9.153 0.253 RESID 231 (C): N 124.637 124.637 126.834 -2.197 RESID 231 (C): HA 4.875 4.875 5.442 -0.567 RESID 231 (C): CA 58.359 58.359 57.907 0.452 RESID 231 (C): CB 29.434 29.434 28.562 0.872 RESID 231 (C): H 8.809 8.809 8.383 0.426 RESID 232 (C): N 125.697 125.697 125.975 -0.278 RESID 232 (C): HA 4.284 4.284 4.823 -0.539 RESID 232 (C): CA 61.884 61.884 57.723 4.161 RESID 232 (C): CB 31.170 31.170 29.806 1.364 RESID 232 (C): H 8.579 8.579 8.924 -0.345 RESID 233 (D): N 123.600 123.600 127.018 -3.418 RESID 233 (D): HA 4.757 4.757 4.673 0.084 RESID 233 (D): CA 56.989 56.989 54.373 2.616 RESID 233 (D): CB 41.629 41.629 40.030 1.599 RESID 233 (D): H 8.577 8.577 8.072 0.505 RESID 234 (F): N 122.100 122.100 117.144 4.956 RESID 234 (F): HA 4.526 4.526 4.578 -0.052 RESID 234 (F): CA 59.909 59.909 58.315 1.594 RESID 234 (F): CB 41.849 41.849 40.056 1.793 RESID 234 (F): H 10.432 10.432 7.367 3.065 RESID 235 (C): N 124.300 124.300 117.731 6.569 RESID 235 (C): HA 5.156 5.156 4.700 0.456 RESID 235 (C): CA 58.045 58.045 58.071 -0.026 RESID 235 (C): CB 31.407 31.407 27.742 3.665 RESID 235 (C): H 8.476 8.476 8.031 0.445 RESID 236 (H): N 112.598 112.598 118.745 -6.147 RESID 236 (H): HA 4.983 4.983 4.143 0.840 RESID 236 (H): CA 55.398 55.398 56.863 -1.465 RESID 236 (H): CB 30.257 30.257 27.991 2.267 RESID 236 (H): H 6.699 6.699 8.164 -1.465 RESID 237 (N): N 123.600 123.600 119.153 4.447 RESID 237 (N): HA 4.801 4.801 4.945 -0.144 RESID 237 (N): CA 55.616 55.616 53.274 2.342 RESID 237 (N): H 9.097 9.097 7.935 1.162 RESID 238 (A): N 122.000 122.000 123.412 -1.412 RESID 238 (A): HA 5.409 5.409 5.395 0.014 RESID 238 (A): CA 50.364 50.364 50.206 0.158 RESID 238 (A): CB 25.070 25.070 22.130 2.940 RESID 238 (A): H 9.885 9.885 8.601 1.284 RESID 239 (F): N 116.707 116.707 121.453 -4.746 RESID 239 (F): HA 6.028 6.028 5.126 0.902 RESID 239 (F): CA 56.217 56.217 56.705 -0.488 RESID 239 (F): CB 44.664 44.664 42.971 1.693 RESID 239 (F): H 9.450 9.450 9.272 0.178 RESID 240 (C): N 126.682 126.682 124.840 1.842 RESID 240 (C): HA 5.622 5.622 4.777 0.845 RESID 240 (C): CA 57.342 57.342 57.857 -0.515 RESID 240 (C): CB 32.257 32.257 29.160 3.097 RESID 240 (C): H 11.309 11.309 9.426 1.883 RESID 241 (K): N 117.865 117.865 124.525 -6.660 RESID 241 (K): HA 3.849 3.849 3.931 -0.082 RESID 241 (K): CA 60.070 60.070 60.003 0.067 RESID 241 (K): CB 32.798 32.798 32.465 0.333 RESID 241 (K): H 8.230 8.230 8.778 -0.548 RESID 242 (K): N 117.949 117.949 118.484 -0.535 RESID 242 (K): HA 3.978 3.978 4.117 -0.139 RESID 242 (K): CA 60.370 60.370 59.105 1.265 RESID 242 (K): CB 32.316 32.316 32.182 0.134 RESID 242 (K): H 7.945 7.945 8.514 -0.569 RESID 243 (C): N 125.305 125.305 117.692 7.613 RESID 243 (C): HA 3.742 3.742 4.255 -0.513 RESID 243 (C): CA 64.827 64.827 62.522 2.305 RESID 243 (C): CB 28.241 28.241 27.177 1.064 RESID 243 (C): H 9.297 9.297 7.736 1.561 RESID 244 (I): N 119.687 119.687 121.320 -1.633 RESID 244 (I): HA 3.607 3.607 3.872 -0.265 RESID 244 (I): CA 65.950 65.950 65.869 0.081 RESID 244 (I): H 7.997 7.997 7.621 0.376 RESID 245 (L): N 120.280 120.280 120.657 -0.377 RESID 245 (L): HA 3.685 3.685 4.258 -0.573 RESID 245 (L): CA 58.235 58.235 57.585 0.650 RESID 245 (L): CB 41.958 41.958 42.035 -0.077 RESID 245 (L): H 8.810 8.810 8.719 0.091 RESID 246 (R): N 116.901 116.901 117.627 -0.726 RESID 246 (R): HA 3.817 3.817 4.087 -0.270 RESID 246 (R): CA 58.980 58.980 58.526 0.453 RESID 246 (R): CB 30.600 30.600 30.133 0.467 RESID 246 (R): H 8.086 8.086 7.638 0.448 RESID 247 (N): N 111.200 111.200 116.359 -5.159 RESID 247 (N): HA 4.603 4.603 4.552 0.051 RESID 247 (N): CA 55.808 55.808 54.607 1.201 RESID 247 (N): CB 42.484 42.484 39.073 3.411 RESID 247 (N): H 7.136 7.136 8.278 -1.142 RESID 248 (L): N 118.807 118.807 117.369 1.438 RESID 248 (L): HA 4.814 4.814 4.406 0.408 RESID 248 (L): CA 55.189 55.189 55.258 -0.069 RESID 248 (L): CB 43.698 43.698 43.709 -0.011 RESID 248 (L): H 8.515 8.515 7.991 0.524 RESID 249 (G): N 108.000 108.000 105.850 2.150 RESID 249 (G): CA 44.628 44.628 44.701 -0.073 RESID 249 (G): H 7.955 7.955 7.723 0.232 RESID 250 (R): N 117.797 117.797 122.064 -4.267 RESID 250 (R): HA 3.843 3.843 4.227 -0.384 RESID 250 (R): CA 58.682 58.682 58.348 0.334 RESID 250 (R): CB 29.860 29.860 30.146 -0.286 RESID 250 (R): H 8.559 8.559 8.661 -0.102 RESID 251 (K): N 120.900 120.900 119.829 1.071 RESID 251 (K): HA 4.156 4.156 4.047 0.109 RESID 251 (K): CA 59.156 59.156 59.709 -0.554 RESID 251 (K): CB 31.360 31.360 31.646 -0.286 RESID 251 (K): H 8.655 8.655 8.548 0.107 RESID 252 (E): N 122.000 122.000 118.800 3.200 RESID 252 (E): HA 4.351 4.351 4.085 0.266 RESID 252 (E): CA 58.582 58.582 59.778 -1.196 RESID 252 (E): CB 28.400 28.400 29.179 -0.779 RESID 252 (E): H 7.705 7.705 8.424 -0.719 RESID 253 (L): N 117.400 117.400 121.032 -3.632 RESID 253 (L): HA 3.917 3.917 3.769 0.148 RESID 253 (L): CA 57.998 57.998 58.187 -0.189 RESID 253 (L): CB 41.482 41.482 41.818 -0.336 RESID 253 (L): H 7.285 7.285 7.630 -0.345 RESID 254 (S): N 112.100 112.100 114.894 -2.794 RESID 254 (S): HA 4.107 4.107 4.110 -0.003 RESID 254 (S): CA 61.603 61.603 62.185 -0.582 RESID 254 (S): CB 62.622 62.622 62.891 -0.269 RESID 254 (S): H 8.326 8.326 8.287 0.039 RESID 255 (T): N 118.151 118.151 118.547 -0.396 RESID 255 (T): HA 4.026 4.026 4.113 -0.087 RESID 255 (T): CA 66.261 66.261 65.638 0.623 RESID 255 (T): CB 68.735 68.735 68.472 0.263 RESID 255 (T): H 7.972 7.972 7.952 0.020 RESID 256 (I): N 120.100 120.100 123.328 -3.228 RESID 256 (I): HA 3.463 3.463 3.842 -0.379 RESID 256 (I): CA 64.774 64.774 64.657 0.117 RESID 256 (I): CB 37.741 37.741 37.389 0.352 RESID 256 (I): H 7.868 7.868 8.496 -0.628 RESID 257 (M): N 114.876 114.876 116.677 -1.801 RESID 257 (M): HA 4.211 4.211 4.059 0.152 RESID 257 (M): CA 55.691 55.691 58.371 -2.680 RESID 257 (M): CB 32.000 32.000 32.686 -0.686 RESID 257 (M): H 7.606 7.606 7.315 0.291 RESID 258 (D): N 119.976 119.976 118.737 1.239 RESID 258 (D): HA 4.538 4.538 4.808 -0.270 RESID 258 (D): CA 54.912 54.912 53.866 1.046 RESID 258 (D): CB 41.500 41.500 40.148 1.352 RESID 258 (D): H 7.444 7.444 7.642 -0.198 RESID 259 (E): N 124.388 124.388 121.222 3.166 RESID 259 (E): HA 4.287 4.287 4.492 -0.205 RESID 259 (E): CA 57.571 57.571 54.624 2.947 RESID 259 (E): CB 29.542 29.542 30.180 -0.638 RESID 259 (E): H 8.559 8.559 8.125 0.434 RESID 260 (N): N 117.201 117.201 117.647 -0.446 RESID 260 (N): HA 4.742 4.742 4.398 0.344 RESID 260 (N): CA 53.743 53.743 54.317 -0.574 RESID 260 (N): CB 38.918 38.918 37.269 1.649 RESID 260 (N): H 8.673 8.673 8.640 0.033 RESID 261 (N): N 117.900 117.900 114.298 3.602 RESID 261 (N): HA 4.985 4.985 4.295 0.690 RESID 261 (N): CA 52.302 52.302 54.690 -2.388 RESID 261 (N): CB 40.614 40.614 37.492 3.122 RESID 261 (N): H 7.956 7.956 8.690 -0.734 RESID 262 (Q): N 121.500 121.500 115.847 5.653 RESID 262 (Q): HA 4.608 4.608 4.039 0.569 RESID 262 (Q): CA 55.776 55.776 54.581 1.195 RESID 262 (Q): CB 30.558 30.558 29.742 0.816 RESID 262 (Q): H 8.493 8.493 7.710 0.783 RESID 263 (W): N 128.056 128.056 122.798 5.258 RESID 263 (W): HA 4.971 4.971 4.682 0.289 RESID 263 (W): CA 58.097 58.097 57.915 0.182 RESID 263 (W): CB 30.493 30.493 30.322 0.171 RESID 263 (W): H 10.497 10.497 7.858 2.639 RESID 264 (Y): N 126.600 126.600 124.504 2.096 RESID 264 (Y): HA 4.402 4.402 4.447 -0.045 RESID 264 (Y): CA 56.671 56.671 58.392 -1.721 RESID 264 (Y): CB 39.008 39.008 40.677 -1.669 RESID 264 (Y): H 7.545 7.545 8.126 -0.581 RESID 265 (C): N 124.622 124.622 114.494 10.128 RESID 265 (C): H 8.586 8.586 8.090 0.496 RESID 266 (Y): HA 4.192 4.192 4.785 -0.593 RESID 266 (Y): CA 57.715 57.715 56.591 1.124 RESID 266 (Y): CB 37.920 37.920 36.586 1.334 RESID 267 (I): N 119.504 119.504 119.414 0.090 RESID 267 (I): HA 3.950 3.950 4.486 -0.536 RESID 267 (I): CA 61.249 61.249 60.915 0.334 RESID 267 (I): CB 35.533 35.533 38.525 -2.992 RESID 267 (I): H 9.160 9.160 7.458 1.702 RESID 268 (C): N 124.100 124.100 118.370 5.730 RESID 268 (C): HA 3.814 3.814 4.166 -0.352 RESID 268 (C): CA 65.300 65.300 61.678 3.622 RESID 268 (C): CB 29.721 29.721 27.085 2.636 RESID 268 (C): H 7.818 7.818 8.246 -0.428 RESID 269 (H): N 117.127 117.127 111.152 5.975 RESID 269 (H): HA 5.129 5.129 4.656 0.473 RESID 269 (H): CA 52.161 52.161 53.037 -0.876 RESID 269 (H): CB 31.192 31.192 28.795 2.397 RESID 269 (H): H 8.953 8.953 7.798 1.155 RESID 270 (P): HA 4.942 4.942 4.450 0.492 RESID 270 (P): CA 63.308 63.308 63.576 -0.268 RESID 270 (P): CB 32.642 32.642 31.437 1.205 RESID 271 (E): N 123.504 123.504 122.945 0.559 RESID 271 (E): HA 4.020 4.020 4.323 -0.303 RESID 271 (E): CA 61.869 61.869 58.324 3.546 RESID 271 (E): CB 27.051 27.051 28.950 -1.899 RESID 271 (E): H 8.402 8.402 8.104 0.298 RESID 272 (P): HA 4.542 4.542 4.556 -0.014 RESID 272 (P): CA 65.359 65.359 63.753 1.606 RESID 272 (P): CB 32.142 32.142 31.486 0.656 RESID 273 (L): N 112.296 112.296 114.222 -1.926 RESID 273 (L): HA 4.474 4.474 4.921 -0.447 RESID 273 (L): CB 41.542 41.542 41.408 0.134 RESID 273 (L): H 8.090 8.090 7.448 0.642 RESID 274 (L): N 121.388 121.388 123.061 -1.673 RESID 274 (L): HA 4.027 4.027 3.916 0.111 RESID 274 (L): CA 59.301 59.301 59.340 -0.039 RESID 274 (L): CB 42.100 42.100 41.686 0.414 RESID 274 (L): H 7.823 7.823 7.816 0.007 RESID 275 (D): N 118.600 118.600 118.866 -0.266 RESID 275 (D): HA 4.541 4.541 4.336 0.205 RESID 275 (D): CA 57.703 57.703 57.977 -0.274 RESID 275 (D): CB 39.443 39.443 40.197 -0.754 RESID 275 (D): H 8.694 8.694 8.392 0.302 RESID 276 (L): N 123.192 123.192 120.784 2.408 RESID 276 (L): HA 4.392 4.392 4.061 0.331 RESID 276 (L): CA 57.971 57.971 57.753 0.218 RESID 276 (L): CB 42.542 42.542 41.881 0.661 RESID 276 (L): H 8.013 8.013 7.708 0.305 RESID 277 (V): N 126.898 126.898 118.537 8.361 RESID 277 (V): HA 3.855 3.855 3.678 0.177 RESID 277 (V): CA 66.663 66.663 66.610 0.053 RESID 277 (V): CB 32.058 32.058 30.899 1.159 RESID 277 (V): H 8.781 8.781 7.936 0.845 RESID 278 (T): N 117.500 117.500 116.320 1.180 RESID 278 (T): HA 4.030 4.030 3.941 0.089 RESID 278 (T): CA 66.589 66.589 66.683 -0.094 RESID 278 (T): CB 68.410 68.410 67.939 0.471 RESID 278 (T): H 8.722 8.722 8.288 0.434 RESID 279 (A): N 124.700 124.700 124.429 0.271 RESID 279 (A): HA 4.261 4.261 4.081 0.180 RESID 279 (A): CA 55.296 55.296 54.784 0.512 RESID 279 (A): CB 17.949 17.949 17.915 0.034 RESID 279 (A): H 8.239 8.239 7.776 0.463 RESID 280 (C): N 119.276 119.276 117.622 1.654 RESID 280 (C): HA 4.114 4.114 3.910 0.204 RESID 280 (C): CA 62.103 62.103 63.114 -1.011 RESID 280 (C): CB 26.496 26.496 27.408 -0.912 RESID 280 (C): H 8.128 8.128 7.804 0.324 RESID 281 (N): N 118.000 118.000 118.264 -0.264 RESID 281 (N): HA 4.560 4.560 4.575 -0.015 RESID 281 (N): CA 56.139 56.139 56.491 -0.352 RESID 281 (N): CB 36.965 36.965 38.043 -1.078 RESID 281 (N): H 8.725 8.725 8.009 0.716 RESID 282 (S): N 116.601 116.601 116.947 -0.346 RESID 282 (S): HA 4.363 4.363 4.115 0.248 RESID 282 (S): CA 61.899 61.899 61.769 0.130 RESID 282 (S): CB 62.630 62.630 62.988 -0.358 RESID 282 (S): H 8.542 8.542 7.638 0.904 RESID 283 (V): N 123.272 123.272 121.755 1.517 RESID 283 (V): HA 3.677 3.677 3.613 0.064 RESID 283 (V): CA 66.508 66.508 66.208 0.300 RESID 283 (V): CB 31.218 31.218 31.017 0.201 RESID 283 (V): H 7.990 7.990 7.927 0.063 RESID 284 (F): N 118.594 118.594 119.392 -0.798 RESID 284 (F): HA 4.013 4.013 4.318 -0.305 RESID 284 (F): CA 63.500 63.500 61.315 2.185 RESID 284 (F): CB 38.996 38.996 38.235 0.761 RESID 284 (F): H 8.190 8.190 8.069 0.121 RESID 285 (E): N 120.905 120.905 120.236 0.669 RESID 285 (E): HA 4.205 4.205 3.989 0.216 RESID 285 (E): CA 59.214 59.214 60.146 -0.932 RESID 285 (E): CB 29.500 29.500 29.465 0.035 RESID 285 (E): H 8.699 8.699 8.741 -0.042 RESID 286 (N): N 117.997 117.997 118.095 -0.098 RESID 286 (N): HA 4.595 4.595 4.664 -0.069 RESID 286 (N): CA 55.615 55.615 55.759 -0.144 RESID 286 (N): CB 38.852 38.852 38.571 0.281 RESID 286 (N): H 8.082 8.082 7.904 0.178 RESID 287 (L): N 120.800 120.800 122.883 -2.083 RESID 287 (L): HA 4.117 4.117 4.325 -0.208 RESID 287 (L): CA 57.798 57.798 58.363 -0.565 RESID 287 (L): H 7.904 7.904 8.608 -0.704 RESID 288 (E): N 118.200 118.200 118.685 -0.485 RESID 288 (E): HA 4.079 4.079 3.937 0.142 RESID 288 (E): CA 58.997 58.997 60.093 -1.096 RESID 288 (E): CB 29.242 29.242 29.316 -0.074 RESID 288 (E): H 8.157 8.157 8.687 -0.530 RESID 289 (Q): N 117.400 117.400 118.052 -0.652 RESID 289 (Q): HA 4.174 4.174 4.117 0.057 RESID 289 (Q): CA 57.989 57.989 58.286 -0.297 RESID 289 (Q): CB 28.080 28.080 28.564 -0.484 RESID 289 (Q): H 7.869 7.869 7.695 0.174 RESID 290 (L): N 121.000 121.000 122.191 -1.191 RESID 290 (L): HA 4.173 4.173 3.837 0.336 RESID 290 (L): CA 57.138 57.138 57.771 -0.633 RESID 290 (L): CB 42.000 42.000 41.736 0.264 RESID 290 (L): H 7.968 7.968 7.676 0.292 RESID 291 (L): N 118.900 118.900 118.016 0.884 RESID 291 (L): HA 4.241 4.241 4.065 0.176 RESID 291 (L): CA 56.360 56.360 57.338 -0.978 RESID 291 (L): CB 41.472 41.472 42.167 -0.695 RESID 291 (L): H 8.154 8.154 7.692 0.462 RESID 292 (Q): N 117.993 117.993 116.362 1.631 RESID 292 (Q): HA 4.272 4.272 4.471 -0.199 RESID 292 (Q): CA 56.632 56.632 55.714 0.918 RESID 292 (Q): CB 28.584 28.584 28.651 -0.067 RESID 292 (Q): H 7.896 7.896 7.574 0.322 RESID 293 (Q): N 118.889 118.889 119.175 -0.286 RESID 293 (Q): HA 4.269 4.269 4.470 -0.201 RESID 293 (Q): CA 56.454 56.454 56.032 0.422 RESID 293 (Q): CB 29.069 29.069 29.319 -0.250 RESID 293 (Q): H 8.091 8.091 7.499 0.592 RESID 294 (N): N 118.604 118.604 117.951 0.653 RESID 294 (N): HA 4.759 4.759 4.915 -0.156 RESID 294 (N): CA 53.221 53.221 53.148 0.073 RESID 294 (N): CB 38.733 38.733 40.379 -1.646 RESID 294 (N): H 8.273 8.273 8.226 0.047 RESID 295 (K): N 121.685 121.685 120.670 1.015 RESID 295 (K): HA 4.360 4.360 4.609 -0.249 RESID 295 (K): CA 56.173 56.173 55.454 0.719 RESID 295 (K): CB 32.535 32.535 33.813 -1.278 RESID 295 (K): H 8.089 8.089 8.156 -0.067 N HA C CA CB H RESID 157 (M): ----- -0.203 ----- -0.271 ----- ----- RESID 158 (A): -1.565 -0.315 ----- 0.524 -1.558 0.092 RESID 159 (D): -2.665 -0.183 ----- -0.384 0.107 -0.288 RESID 160 (K): -0.230 -0.272 ----- ----- ----- -0.152 RESID 161 (R): 0.456 -0.151 ----- ----- ----- -0.200 RESID 162 (G): -3.493 ----- ----- 0.201 ----- -0.180 RESID 163 (D): 0.446 -0.272 ----- 1.272 ----- 0.405 RESID 164 (G): 0.547 ----- ----- -0.049 ----- 0.272 RESID 165 (L): -1.345 -0.441 ----- 0.415 -2.444 0.364 RESID 166 (H): 0.307 -0.298 ----- 0.823 -0.502 0.164 RESID 167 (G): -1.056 ----- ----- 0.790 ----- -0.008 RESID 168 (I): -1.252 0.036 ----- 0.145 -2.103 -0.060 RESID 169 (V): 1.978 0.232 ----- -1.387 3.083 0.517 RESID 170 (S): -1.705 0.520 ----- -0.648 -0.778 0.477 RESID 171 (C): 0.674 0.009 ----- -0.790 2.727 0.374 RESID 172 (T): 3.874 0.271 ----- 0.408 0.661 0.512 RESID 173 (A): 10.021 0.378 ----- 0.515 3.668 1.634 RESID 174 (C): 0.990 0.246 ----- -1.392 4.092 0.795 RESID 175 (G): 4.307 ----- ----- 0.628 ----- -0.011 RESID 176 (Q): 3.402 -0.035 ----- 1.595 -2.381 0.787 RESID 177 (Q): -0.225 0.357 ----- -0.465 -0.787 0.128 RESID 178 (V): -4.481 0.495 ----- -2.388 ----- 0.817 RESID 179 (N): -2.102 0.549 ----- -2.281 -0.473 0.467 RESID 181 (F): ----- -0.284 ----- 0.268 -1.466 ----- RESID 182 (Q): -2.880 0.065 ----- -1.764 0.276 -0.725 RESID 183 (K): -0.213 -0.544 ----- 2.074 -0.230 0.246 RESID 184 (D): -2.894 -0.293 ----- 0.358 -1.300 0.346 RESID 185 (S): -2.571 -0.069 ----- 1.927 1.091 -0.552 RESID 186 (I): -2.767 -0.160 ----- -1.115 1.290 -0.435 RESID 187 (Y): -2.406 -0.622 ----- 1.671 2.578 1.182 RESID 188 (R): -4.577 -0.172 ----- -1.582 0.735 -0.108 RESID 189 (H): -2.054 -0.348 ----- -0.350 1.266 0.638 RESID 190 (P): ----- -0.261 ----- 0.279 0.609 ----- RESID 191 (S): -4.208 0.622 ----- -1.979 1.809 0.378 RESID 192 (L): 7.645 -0.757 ----- 1.926 1.453 1.596 RESID 193 (Q): -10.980 -0.161 ----- 0.215 -1.889 0.645 RESID 194 (V): -14.056 0.084 ----- -1.749 ----- -1.523 RESID 195 (L): 0.650 0.035 ----- 3.456 0.270 0.649 RESID 196 (I): 7.017 1.525 ----- 0.978 1.392 1.917 RESID 197 (C): 6.427 0.041 ----- 0.523 2.409 1.533 RESID 198 (K): -4.279 -0.186 ----- -0.784 0.204 -0.765 RESID 199 (N): 1.920 -0.047 ----- 0.450 -0.035 -0.148 RESID 200 (C): 8.216 0.125 ----- 2.425 1.976 1.449 RESID 201 (F): 1.623 -0.257 ----- 1.668 0.606 0.934 RESID 202 (K): -2.914 -0.178 ----- -1.223 -0.727 0.606 RESID 203 (Y): -0.069 0.189 ----- -0.403 -0.154 0.495 RESID 204 (Y): 3.678 -1.211 ----- 3.097 0.827 1.252 RESID 205 (M): -4.332 0.107 ----- -3.605 -2.228 -0.688 RESID 206 (S): 2.737 -0.472 ----- 1.593 -2.037 -0.781 RESID 207 (D): -3.791 -0.235 ----- -0.687 0.145 -1.076 RESID 208 (D): -2.949 -0.589 ----- 0.423 -1.711 -0.059 RESID 209 (I): 3.611 -0.392 ----- 1.818 0.741 -0.239 RESID 210 (S): 6.946 -0.349 ----- 1.112 0.133 0.498 RESID 211 (R): -2.945 0.296 ----- -1.556 2.288 -0.162 RESID 212 (D): -2.074 -0.392 ----- -0.767 -3.490 -0.062 RESID 213 (S): -0.730 0.161 ----- 0.070 -0.252 0.035 RESID 214 (D): -2.156 -0.100 ----- 1.025 0.772 0.090 RESID 215 (G): 1.494 ----- ----- -0.320 ----- -0.043 RESID 216 (M): 2.527 0.231 ----- -0.551 -3.395 0.972 RESID 217 (D): 3.654 0.040 ----- -0.053 ----- 0.638 RESID 218 (E): -8.799 -0.348 ----- 0.057 ----- -0.022 RESID 219 (Q): -1.574 -0.189 ----- 1.034 ----- -0.448 RESID 220 (C): 4.667 -0.936 ----- 0.764 1.184 -0.134 RESID 221 (R): 6.296 -0.334 ----- -2.950 ----- 0.724 RESID 222 (W): 3.692 -0.249 ----- 0.590 0.768 1.517 RESID 223 (C): 5.523 0.074 ----- 3.054 4.781 1.085 RESID 224 (A): -0.999 0.173 ----- -0.076 -0.246 0.702 RESID 225 (E): -2.240 0.858 ----- -2.308 ----- 0.430 RESID 226 (G): 1.285 ----- ----- -1.266 ----- 1.557 RESID 227 (G): -0.173 ----- ----- 1.015 ----- -0.701 RESID 228 (N): 5.162 0.621 ----- -0.790 -0.307 0.356 RESID 229 (L): 0.757 -0.282 ----- 0.997 -0.137 0.837 RESID 230 (I): 0.241 0.510 ----- -1.223 -1.041 0.253 RESID 231 (C): -2.197 -0.567 ----- 0.452 0.872 0.426 RESID 232 (C): -0.278 -0.539 ----- 4.161 1.364 -0.345 RESID 233 (D): -3.418 0.084 ----- 2.616 1.599 0.505 RESID 234 (F): 4.956 -0.052 ----- 1.594 1.793 3.065 RESID 235 (C): 6.569 0.456 ----- -0.026 3.665 0.445 RESID 236 (H): -6.147 0.840 ----- -1.465 2.267 -1.465 RESID 237 (N): 4.447 -0.144 ----- 2.342 ----- 1.162 RESID 238 (A): -1.412 0.014 ----- 0.158 2.940 1.284 RESID 239 (F): -4.746 0.902 ----- -0.488 1.693 0.178 RESID 240 (C): 1.842 0.845 ----- -0.515 3.097 1.883 RESID 241 (K): -6.660 -0.082 ----- 0.067 0.333 -0.548 RESID 242 (K): -0.535 -0.139 ----- 1.265 0.134 -0.569 RESID 243 (C): 7.613 -0.513 ----- 2.305 1.064 1.561 RESID 244 (I): -1.633 -0.265 ----- 0.081 ----- 0.376 RESID 245 (L): -0.377 -0.573 ----- 0.650 -0.077 0.091 RESID 246 (R): -0.726 -0.270 ----- 0.453 0.467 0.448 RESID 247 (N): -5.159 0.051 ----- 1.201 3.411 -1.142 RESID 248 (L): 1.438 0.408 ----- -0.069 -0.011 0.524 RESID 249 (G): 2.150 ----- ----- -0.073 ----- 0.232 RESID 250 (R): -4.267 -0.384 ----- 0.334 -0.286 -0.102 RESID 251 (K): 1.071 0.109 ----- -0.554 -0.286 0.107 RESID 252 (E): 3.200 0.266 ----- -1.196 -0.779 -0.719 RESID 253 (L): -3.632 0.148 ----- -0.189 -0.336 -0.345 RESID 254 (S): -2.794 -0.003 ----- -0.582 -0.269 0.039 RESID 255 (T): -0.396 -0.087 ----- 0.623 0.263 0.020 RESID 256 (I): -3.228 -0.379 ----- 0.117 0.352 -0.628 RESID 257 (M): -1.801 0.152 ----- -2.680 -0.686 0.291 RESID 258 (D): 1.239 -0.270 ----- 1.046 1.352 -0.198 RESID 259 (E): 3.166 -0.205 ----- 2.947 -0.638 0.434 RESID 260 (N): -0.446 0.344 ----- -0.574 1.649 0.033 RESID 261 (N): 3.602 0.690 ----- -2.388 3.122 -0.734 RESID 262 (Q): 5.653 0.569 ----- 1.195 0.816 0.783 RESID 263 (W): 5.258 0.289 ----- 0.182 0.171 2.639 RESID 264 (Y): 2.096 -0.045 ----- -1.721 -1.669 -0.581 RESID 265 (C): 10.128 ----- ----- ----- ----- 0.496 RESID 266 (Y): ----- -0.593 ----- 1.124 1.334 ----- RESID 267 (I): 0.090 -0.536 ----- 0.334 -2.992 1.702 RESID 268 (C): 5.730 -0.352 ----- 3.622 2.636 -0.428 RESID 269 (H): 5.975 0.473 ----- -0.876 2.397 1.155 RESID 270 (P): ----- 0.492 ----- -0.268 1.205 ----- RESID 271 (E): 0.559 -0.303 ----- 3.546 -1.899 0.298 RESID 272 (P): ----- -0.014 ----- 1.606 0.656 ----- RESID 273 (L): -1.926 -0.447 ----- ----- 0.134 0.642 RESID 274 (L): -1.673 0.111 ----- -0.039 0.414 0.007 RESID 275 (D): -0.266 0.205 ----- -0.274 -0.754 0.302 RESID 276 (L): 2.408 0.331 ----- 0.218 0.661 0.305 RESID 277 (V): 8.361 0.177 ----- 0.053 1.159 0.845 RESID 278 (T): 1.180 0.089 ----- -0.094 0.471 0.434 RESID 279 (A): 0.271 0.180 ----- 0.512 0.034 0.463 RESID 280 (C): 1.654 0.204 ----- -1.011 -0.912 0.324 RESID 281 (N): -0.264 -0.015 ----- -0.352 -1.078 0.716 RESID 282 (S): -0.346 0.248 ----- 0.130 -0.358 0.904 RESID 283 (V): 1.517 0.064 ----- 0.300 0.201 0.063 RESID 284 (F): -0.798 -0.305 ----- 2.185 0.761 0.121 RESID 285 (E): 0.669 0.216 ----- -0.932 0.035 -0.042 RESID 286 (N): -0.098 -0.069 ----- -0.144 0.281 0.178 RESID 287 (L): -2.083 -0.208 ----- -0.565 ----- -0.704 RESID 288 (E): -0.485 0.142 ----- -1.096 -0.074 -0.530 RESID 289 (Q): -0.652 0.057 ----- -0.297 -0.484 0.174 RESID 290 (L): -1.191 0.336 ----- -0.633 0.264 0.292 RESID 291 (L): 0.884 0.176 ----- -0.978 -0.695 0.462 RESID 292 (Q): 1.631 -0.199 ----- 0.918 -0.067 0.322 RESID 293 (Q): -0.286 -0.201 ----- 0.422 -0.250 0.592 RESID 294 (N): 0.653 -0.156 ----- 0.073 -1.646 0.047 RESID 295 (K): 1.015 -0.249 ----- 0.719 -1.278 -0.067 DATA CS_STAT_INFO N RMS: 3.866 ppm Count: 132 Average Difference: -0.304 +/- 3.869 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 146 Average Difference: -0.015 +/- 0.397 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: 1.384 ppm Count: 135 Average Difference: -0.185 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 116 Average Difference: -0.342 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.792 ppm Count: 132 Average Difference: -0.303 +/- 0.735 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.797 -0.410 RESID 156 (A): CA 52.445 52.445 51.525 0.920 RESID 156 (A): CB 19.256 19.256 20.233 -0.977 RESID 157 (M): HA 4.476 4.476 4.763 -0.287 RESID 157 (M): CA 55.401 55.401 55.150 0.251 RESID 158 (A): N 124.828 124.828 126.121 -1.293 RESID 158 (A): HA 4.314 4.314 4.632 -0.318 RESID 158 (A): CA 52.511 52.511 51.897 0.615 RESID 158 (A): CB 19.001 19.001 20.675 -1.674 RESID 158 (A): H 8.382 8.382 8.337 0.045 RESID 159 (D): N 119.418 119.418 120.923 -1.505 RESID 159 (D): HA 4.590 4.590 4.711 -0.121 RESID 159 (D): CA 54.136 54.136 54.355 -0.218 RESID 159 (D): CB 41.015 41.015 40.951 0.064 RESID 159 (D): H 8.312 8.312 8.421 -0.109 RESID 160 (K): N 121.604 121.604 119.721 1.883 RESID 160 (K): HA 4.343 4.343 4.822 -0.479 RESID 160 (K): H 8.274 8.274 7.814 0.460 RESID 161 (R): N 121.611 121.611 119.350 2.261 RESID 161 (R): HA 4.327 4.327 4.518 -0.191 RESID 161 (R): H 8.430 8.430 8.499 -0.069 RESID 162 (G): N 109.606 109.606 111.154 -1.548 RESID 162 (G): CA 45.047 45.047 44.632 0.415 RESID 162 (G): H 8.473 8.473 8.131 0.342 RESID 163 (D): N 120.187 120.187 120.541 -0.354 RESID 163 (D): HA 4.649 4.649 4.773 -0.124 RESID 163 (D): CA 54.151 54.151 53.127 1.024 RESID 163 (D): H 8.296 8.296 7.669 0.627 RESID 164 (G): N 108.816 108.816 110.366 -1.550 RESID 164 (G): CA 45.367 45.367 45.368 -0.001 RESID 164 (G): H 8.458 8.458 8.489 -0.031 RESID 165 (L): N 121.195 121.195 121.182 0.013 RESID 165 (L): HA 4.316 4.316 4.700 -0.384 RESID 165 (L): CA 55.000 55.000 54.715 0.285 RESID 165 (L): CB 41.932 41.932 43.879 -1.947 RESID 165 (L): H 8.137 8.137 7.865 0.272 RESID 166 (H): N 119.387 119.387 122.254 -2.867 RESID 166 (H): HA 4.655 4.655 4.753 -0.098 RESID 166 (H): CA 56.269 56.269 55.425 0.844 RESID 166 (H): CB 30.697 30.697 29.964 0.733 RESID 166 (H): H 8.270 8.270 8.670 -0.400 RESID 167 (G): N 109.899 109.899 111.688 -1.789 RESID 167 (G): CA 45.105 45.105 44.546 0.559 RESID 167 (G): H 8.276 8.276 8.542 -0.266 RESID 168 (I): N 119.597 119.597 121.171 -1.574 RESID 168 (I): HA 4.323 4.323 4.375 -0.052 RESID 168 (I): CA 60.600 60.600 60.521 0.079 RESID 168 (I): CB 38.950 38.950 40.790 -1.840 RESID 168 (I): H 7.962 7.962 8.092 -0.130 RESID 169 (V): N 127.578 127.578 128.292 -0.714 RESID 169 (V): HA 4.280 4.280 4.226 0.054 RESID 169 (V): CA 61.317 61.317 61.494 -0.177 RESID 169 (V): CB 33.402 33.402 31.975 1.427 RESID 169 (V): H 9.011 9.011 8.478 0.533 RESID 170 (S): N 118.596 118.596 120.880 -2.284 RESID 170 (S): HA 5.140 5.140 5.018 0.122 RESID 170 (S): CA 55.985 55.985 56.931 -0.945 RESID 170 (S): CB 65.261 65.261 65.236 0.025 RESID 170 (S): H 8.242 8.242 8.315 -0.073 RESID 171 (C): N 123.783 123.783 125.512 -1.729 RESID 171 (C): HA 4.181 4.181 4.230 -0.049 RESID 171 (C): CA 59.844 59.844 59.995 -0.151 RESID 171 (C): CB 31.373 31.373 28.929 2.444 RESID 171 (C): H 8.894 8.894 8.528 0.366 RESID 172 (T): N 121.703 121.703 117.774 3.929 RESID 172 (T): HA 4.386 4.386 4.094 0.292 RESID 172 (T): CA 64.667 64.667 64.210 0.457 RESID 172 (T): CB 69.498 69.498 68.483 1.015 RESID 172 (T): H 8.788 8.788 8.298 0.490 RESID 173 (A): N 131.364 131.364 121.538 9.826 RESID 173 (A): HA 4.496 4.496 4.187 0.309 RESID 173 (A): CA 54.025 54.025 53.160 0.865 RESID 173 (A): CB 22.182 22.182 18.955 3.227 RESID 173 (A): H 9.680 9.680 7.791 1.889 RESID 174 (C): N 115.498 115.498 115.675 -0.177 RESID 174 (C): HA 4.968 4.968 4.393 0.575 RESID 174 (C): CA 58.094 58.094 58.597 -0.503 RESID 174 (C): CB 33.244 33.244 29.518 3.726 RESID 174 (C): H 8.470 8.470 7.639 0.831 RESID 175 (G): N 112.464 112.464 108.781 3.683 RESID 175 (G): CA 45.706 45.706 45.009 0.697 RESID 175 (G): H 7.884 7.884 8.002 -0.118 RESID 176 (Q): N 121.784 121.784 118.100 3.684 RESID 176 (Q): HA 4.376 4.376 4.558 -0.182 RESID 176 (Q): CA 56.291 56.291 54.511 1.780 RESID 176 (Q): CB 29.341 29.341 32.444 -3.103 RESID 176 (Q): H 8.723 8.723 7.890 0.833 RESID 177 (Q): N 122.900 122.900 121.417 1.483 RESID 177 (Q): HA 4.530 4.530 4.292 0.238 RESID 177 (Q): CA 56.550 56.550 56.966 -0.416 RESID 177 (Q): CB 28.460 28.460 29.371 -0.911 RESID 177 (Q): H 8.721 8.721 8.640 0.081 RESID 178 (V): N 121.000 121.000 125.347 -4.347 RESID 178 (V): HA 4.524 4.524 3.914 0.610 RESID 178 (V): CA 59.877 59.877 62.357 -2.480 RESID 178 (V): H 8.689 8.689 8.625 0.064 RESID 179 (N): N 121.392 121.392 123.929 -2.537 RESID 179 (N): HA 4.876 4.876 4.411 0.465 RESID 179 (N): CA 52.149 52.149 54.788 -2.639 RESID 179 (N): CB 37.977 37.977 38.716 -0.739 RESID 179 (N): H 8.635 8.635 8.054 0.581 RESID 181 (F): HA 4.460 4.460 4.605 -0.145 RESID 181 (F): CA 56.998 56.998 56.385 0.613 RESID 181 (F): CB 38.393 38.393 39.553 -1.160 RESID 182 (Q): N 119.300 119.300 121.547 -2.247 RESID 182 (Q): HA 4.518 4.518 4.353 0.165 RESID 182 (Q): CA 54.342 54.342 56.376 -2.034 RESID 182 (Q): CB 30.350 30.350 30.328 0.023 RESID 182 (Q): H 7.494 7.494 8.285 -0.791 RESID 183 (K): N 124.516 124.516 123.829 0.687 RESID 183 (K): HA 3.922 3.922 4.313 -0.391 RESID 183 (K): CA 58.312 58.312 56.431 1.881 RESID 183 (K): CB 32.286 32.286 33.164 -0.878 RESID 183 (K): H 8.779 8.779 8.417 0.362 RESID 184 (D): N 116.500 116.500 120.510 -4.010 RESID 184 (D): HA 4.459 4.459 4.335 0.124 RESID 184 (D): CA 54.536 54.536 55.327 -0.791 RESID 184 (D): CB 39.971 39.971 40.466 -0.495 RESID 184 (D): H 8.556 8.556 8.650 -0.094 RESID 185 (S): N 111.505 111.505 111.998 -0.493 RESID 185 (S): HA 4.695 4.695 4.644 0.052 RESID 185 (S): CA 59.747 59.747 57.267 2.480 RESID 185 (S): CB 65.198 65.198 62.871 2.327 RESID 185 (S): H 7.933 7.933 8.086 -0.153 RESID 186 (I): N 113.394 113.394 114.441 -1.047 RESID 186 (I): HA 4.886 4.886 4.408 0.478 RESID 186 (I): CA 59.579 59.579 60.270 -0.691 RESID 186 (I): CB 41.812 41.812 40.467 1.345 RESID 186 (I): H 7.105 7.105 7.082 0.023 RESID 187 (Y): N 119.098 119.098 120.692 -1.594 RESID 187 (Y): HA 4.523 4.523 4.751 -0.228 RESID 187 (Y): CA 57.260 57.260 56.926 0.334 RESID 187 (Y): CB 43.440 43.440 42.639 0.801 RESID 187 (Y): H 8.954 8.954 8.278 0.676 RESID 188 (R): N 118.502 118.502 124.707 -6.205 RESID 188 (R): HA 4.637 4.637 5.171 -0.534 RESID 188 (R): CA 54.752 54.752 55.506 -0.754 RESID 188 (R): CB 31.251 31.251 30.915 0.336 RESID 188 (R): H 8.412 8.412 8.773 -0.361 RESID 189 (H): N 126.596 126.596 128.659 -2.063 RESID 189 (H): HA 4.592 4.592 4.853 -0.261 RESID 189 (H): CA 55.721 55.721 56.037 -0.316 RESID 189 (H): CB 32.472 32.472 30.864 1.607 RESID 189 (H): H 9.813 9.813 9.149 0.664 RESID 190 (P): HA 4.298 4.298 4.509 -0.211 RESID 190 (P): CA 65.276 65.276 64.873 0.403 RESID 190 (P): CB 32.851 32.851 31.867 0.984 RESID 191 (S): N 110.003 110.003 113.370 -3.367 RESID 191 (S): HA 4.918 4.918 4.328 0.590 RESID 191 (S): CA 59.031 59.031 61.079 -2.048 RESID 191 (S): CB 65.104 65.104 63.285 1.819 RESID 191 (S): H 8.934 8.934 8.493 0.441 RESID 192 (L): N 120.959 120.959 114.450 6.509 RESID 192 (L): HA 4.129 4.129 4.914 -0.785 RESID 192 (L): CA 55.146 55.146 53.369 1.777 RESID 192 (L): CB 43.996 43.996 42.360 1.636 RESID 192 (L): H 8.649 8.649 6.971 1.678 RESID 193 (Q): N 108.600 108.600 119.314 -10.714 RESID 193 (Q): HA 3.905 3.905 4.074 -0.169 RESID 193 (Q): CA 56.814 56.814 56.630 0.184 RESID 193 (Q): CB 25.034 25.034 27.029 -1.995 RESID 193 (Q): H 8.465 8.465 7.936 0.529 RESID 194 (V): N 105.325 105.325 117.252 -11.927 RESID 194 (V): HA 4.550 4.550 4.547 0.003 RESID 194 (V): CA 58.641 58.641 60.041 -1.401 RESID 194 (V): H 6.256 6.256 7.970 -1.714 RESID 195 (L): N 123.100 123.100 123.022 0.078 RESID 195 (L): HA 4.816 4.816 4.849 -0.033 RESID 195 (L): CA 58.182 58.182 55.010 3.172 RESID 195 (L): CB 43.570 43.570 42.670 0.900 RESID 195 (L): H 9.154 9.154 8.616 0.538 RESID 196 (I): N 124.396 124.396 118.011 6.385 RESID 196 (I): HA 6.352 6.352 5.049 1.303 RESID 196 (I): CA 59.230 59.230 58.540 0.690 RESID 196 (I): CB 43.270 43.270 41.920 1.350 RESID 196 (I): H 9.766 9.766 9.217 0.549 RESID 197 (C): N 121.500 121.500 115.620 5.880 RESID 197 (C): HA 5.262 5.262 5.065 0.197 RESID 197 (C): CA 56.703 56.703 56.361 0.342 RESID 197 (C): CB 33.300 33.300 31.042 2.258 RESID 197 (C): H 9.882 9.882 8.485 1.397 RESID 198 (K): N 117.995 117.995 122.670 -4.675 RESID 198 (K): HA 3.989 3.989 3.673 0.316 RESID 198 (K): CA 59.660 59.660 60.052 -0.392 RESID 198 (K): CB 32.700 32.700 32.589 0.112 RESID 198 (K): H 8.089 8.089 9.012 -0.923 RESID 199 (N): N 119.200 119.200 116.743 2.457 RESID 199 (N): HA 4.514 4.514 4.506 0.008 RESID 199 (N): CA 56.720 56.720 56.227 0.493 RESID 199 (N): CB 38.167 38.167 37.903 0.264 RESID 199 (N): H 8.356 8.356 8.321 0.035 RESID 200 (C): N 126.600 126.600 119.016 7.584 RESID 200 (C): HA 4.181 4.181 3.872 0.309 RESID 200 (C): CA 65.495 65.495 63.231 2.264 RESID 200 (C): CB 28.182 28.182 26.080 2.102 RESID 200 (C): H 9.189 9.189 7.840 1.349 RESID 201 (F): N 121.962 121.962 119.561 2.401 RESID 201 (F): HA 3.870 3.870 3.949 -0.079 RESID 201 (F): CA 62.269 62.269 61.174 1.095 RESID 201 (F): CB 39.167 39.167 38.145 1.022 RESID 201 (F): H 8.826 8.826 7.579 1.247 RESID 202 (K): N 117.400 117.400 119.584 -2.184 RESID 202 (K): HA 3.698 3.698 3.891 -0.193 RESID 202 (K): CA 58.952 58.952 59.709 -0.757 RESID 202 (K): CB 31.542 31.542 32.340 -0.798 RESID 202 (K): H 8.512 8.512 8.323 0.189 RESID 203 (Y): N 120.400 120.400 121.293 -0.893 RESID 203 (Y): HA 4.414 4.414 4.052 0.362 RESID 203 (Y): CA 60.772 60.772 62.095 -1.323 RESID 203 (Y): CB 38.446 38.446 38.493 -0.047 RESID 203 (Y): H 8.133 8.133 7.878 0.255 RESID 204 (Y): N 121.783 121.783 117.303 4.480 RESID 204 (Y): HA 3.495 3.495 4.657 -1.162 RESID 204 (Y): CA 61.950 61.950 59.108 2.842 RESID 204 (Y): CB 38.492 38.492 37.756 0.736 RESID 204 (Y): H 8.765 8.765 7.665 1.100 RESID 205 (M): N 110.800 110.800 115.444 -4.644 RESID 205 (M): HA 4.349 4.349 4.212 0.137 RESID 205 (M): CA 53.505 53.505 57.151 -3.646 RESID 205 (M): CB 30.384 30.384 32.621 -2.237 RESID 205 (M): H 7.771 7.771 7.807 -0.036 RESID 206 (S): N 116.800 116.800 113.447 3.353 RESID 206 (S): HA 3.919 3.919 4.380 -0.461 RESID 206 (S): CA 61.621 61.621 59.344 2.277 RESID 206 (S): CB 62.611 62.611 64.190 -1.579 RESID 206 (S): H 7.581 7.581 8.337 -0.756 RESID 207 (D): N 117.400 117.400 120.930 -3.530 RESID 207 (D): HA 4.572 4.572 4.763 -0.191 RESID 207 (D): CA 53.099 53.099 53.712 -0.613 RESID 207 (D): CB 43.188 43.188 43.077 0.111 RESID 207 (D): H 7.085 7.085 7.946 -0.861 RESID 208 (D): N 119.405 119.405 122.423 -3.018 RESID 208 (D): HA 4.389 4.389 4.969 -0.580 RESID 208 (D): CA 53.900 53.900 53.236 0.664 RESID 208 (D): CB 41.349 41.349 43.139 -1.790 RESID 208 (D): H 8.439 8.439 8.357 0.082 RESID 209 (I): N 124.698 124.698 120.732 3.966 RESID 209 (I): HA 4.000 4.000 4.470 -0.470 RESID 209 (I): CA 62.278 62.278 60.144 2.134 RESID 209 (I): CB 39.291 39.291 38.398 0.893 RESID 209 (I): H 8.128 8.128 8.473 -0.345 RESID 210 (S): N 126.703 126.703 118.460 8.243 RESID 210 (S): HA 4.365 4.365 4.791 -0.426 RESID 210 (S): CA 57.769 57.769 57.293 0.476 RESID 210 (S): CB 64.991 64.991 64.308 0.683 RESID 210 (S): H 8.815 8.815 8.739 0.076 RESID 211 (R): N 116.885 116.885 120.146 -3.261 RESID 211 (R): HA 5.042 5.042 5.023 0.019 RESID 211 (R): CA 54.400 54.400 54.658 -0.258 RESID 211 (R): CB 34.284 34.284 31.541 2.743 RESID 211 (R): H 8.365 8.365 8.396 -0.031 RESID 212 (D): N 121.982 121.982 124.381 -2.399 RESID 212 (D): HA 4.615 4.615 4.607 0.008 RESID 212 (D): CA 52.222 52.222 54.533 -2.312 RESID 212 (D): CB 41.502 41.502 42.607 -1.105 RESID 212 (D): H 8.706 8.706 8.368 0.338 RESID 213 (S): N 114.164 114.164 116.054 -1.890 RESID 213 (S): HA 4.212 4.212 4.188 0.024 RESID 213 (S): CA 60.840 60.840 61.202 -0.361 RESID 213 (S): CB 62.714 62.714 63.373 -0.659 RESID 213 (S): H 8.687 8.687 8.800 -0.113 RESID 214 (D): N 120.899 120.899 118.902 1.997 RESID 214 (D): HA 4.825 4.825 4.708 0.117 RESID 214 (D): CA 54.211 54.211 53.066 1.145 RESID 214 (D): CB 41.558 41.558 40.386 1.173 RESID 214 (D): H 8.193 8.193 7.780 0.413 RESID 215 (G): N 108.300 108.300 107.688 0.612 RESID 215 (G): CA 45.397 45.397 46.020 -0.623 RESID 215 (G): H 8.234 8.234 8.117 0.117 RESID 216 (M): N 120.002 120.002 118.233 1.769 RESID 216 (M): HA 4.972 4.972 4.592 0.380 RESID 216 (M): CA 53.151 53.151 54.299 -1.148 RESID 216 (M): CB 32.311 32.311 34.778 -2.467 RESID 216 (M): H 8.376 8.376 7.367 1.009 RESID 217 (D): N 127.300 127.300 119.849 7.451 RESID 217 (D): HA 4.966 4.966 4.815 0.151 RESID 217 (D): CA 55.569 55.569 53.992 1.577 RESID 217 (D): H 9.368 9.368 8.406 0.962 RESID 218 (E): N 114.400 114.400 125.783 -11.383 RESID 218 (E): HA 4.156 4.156 4.493 -0.337 RESID 218 (E): CA 55.850 55.850 55.566 0.284 RESID 218 (E): H 8.583 8.583 8.601 -0.018 RESID 219 (Q): N 115.500 115.500 116.994 -1.494 RESID 219 (Q): HA 4.311 4.311 4.574 -0.263 RESID 219 (Q): CA 55.346 55.346 55.333 0.014 RESID 219 (Q): H 7.158 7.158 7.664 -0.506 RESID 220 (C): N 122.600 122.600 117.632 4.968 RESID 220 (C): HA 4.077 4.077 5.410 -1.333 RESID 220 (C): CA 57.529 57.529 56.307 1.222 RESID 220 (C): CB 31.972 31.972 30.474 1.498 RESID 220 (C): H 8.248 8.248 8.448 -0.200 RESID 221 (R): N 130.363 130.363 123.458 6.905 RESID 221 (R): HA 4.067 4.067 4.550 -0.483 RESID 221 (R): CA 55.016 55.016 58.173 -3.158 RESID 221 (R): H 9.145 9.145 8.924 0.221 RESID 222 (W): N 124.200 124.200 121.114 3.086 RESID 222 (W): HA 4.436 4.436 4.777 -0.341 RESID 222 (W): CA 60.080 60.080 59.484 0.596 RESID 222 (W): CB 31.194 31.194 30.294 0.899 RESID 222 (W): H 9.689 9.689 8.291 1.398 RESID 223 (C): N 116.297 116.297 111.011 5.286 RESID 223 (C): HA 5.091 5.091 5.038 0.053 RESID 223 (C): CA 59.102 59.102 55.953 3.149 RESID 223 (C): CB 32.338 32.338 27.373 4.965 RESID 223 (C): H 8.822 8.822 7.740 1.082 RESID 224 (A): N 123.112 123.112 123.045 0.067 RESID 224 (A): HA 4.406 4.406 4.350 0.056 RESID 224 (A): CA 52.851 52.851 53.505 -0.654 RESID 224 (A): CB 17.720 17.720 17.822 -0.102 RESID 224 (A): H 8.787 8.787 8.223 0.564 RESID 225 (E): N 118.300 118.300 120.458 -2.158 RESID 225 (E): HA 5.308 5.308 4.487 0.821 RESID 225 (E): CA 53.299 53.299 55.659 -2.360 RESID 225 (E): H 8.541 8.541 8.210 0.331 RESID 226 (G): N 111.995 111.995 109.377 2.618 RESID 226 (G): CA 44.403 44.403 44.772 -0.369 RESID 226 (G): H 9.837 9.837 8.501 1.336 RESID 227 (G): N 106.600 106.600 106.988 -0.388 RESID 227 (G): CA 44.971 44.971 44.084 0.887 RESID 227 (G): H 7.772 7.772 8.319 -0.547 RESID 228 (N): N 124.277 124.277 117.730 6.547 RESID 228 (N): HA 5.081 5.081 4.428 0.653 RESID 228 (N): CA 53.100 53.100 53.921 -0.821 RESID 228 (N): CB 38.084 38.084 38.008 0.076 RESID 228 (N): H 8.876 8.876 8.554 0.322 RESID 229 (L): N 123.050 123.050 119.714 3.336 RESID 229 (L): HA 4.600 4.600 4.799 -0.199 RESID 229 (L): CA 54.362 54.362 53.611 0.751 RESID 229 (L): CB 43.500 43.500 43.468 0.032 RESID 229 (L): H 8.901 8.901 8.004 0.897 RESID 230 (I): N 123.552 123.552 123.904 -0.352 RESID 230 (I): HA 4.485 4.485 4.084 0.401 RESID 230 (I): CA 60.700 60.700 61.313 -0.613 RESID 230 (I): CB 37.399 37.399 37.552 -0.153 RESID 230 (I): H 9.406 9.406 9.284 0.122 RESID 231 (C): N 124.637 124.637 125.335 -0.698 RESID 231 (C): HA 4.875 4.875 5.392 -0.517 RESID 231 (C): CA 58.359 58.359 57.672 0.687 RESID 231 (C): CB 29.434 29.434 29.262 0.172 RESID 231 (C): H 8.809 8.809 8.466 0.343 RESID 232 (C): N 125.697 125.697 122.171 3.526 RESID 232 (C): HA 4.284 4.284 4.895 -0.611 RESID 232 (C): CA 61.884 61.884 58.275 3.609 RESID 232 (C): CB 31.170 31.170 29.554 1.616 RESID 232 (C): H 8.579 8.579 8.500 0.079 RESID 233 (D): N 123.600 123.600 125.036 -1.436 RESID 233 (D): HA 4.757 4.757 4.515 0.242 RESID 233 (D): CA 56.989 56.989 53.987 3.002 RESID 233 (D): CB 41.629 41.629 40.685 0.944 RESID 233 (D): H 8.577 8.577 8.220 0.357 RESID 234 (F): N 122.100 122.100 116.252 5.848 RESID 234 (F): HA 4.526 4.526 4.530 -0.004 RESID 234 (F): CA 59.909 59.909 58.307 1.602 RESID 234 (F): CB 41.849 41.849 40.524 1.325 RESID 234 (F): H 10.432 10.432 7.147 3.285 RESID 235 (C): N 124.300 124.300 117.155 7.145 RESID 235 (C): HA 5.156 5.156 4.711 0.445 RESID 235 (C): CA 58.045 58.045 57.941 0.104 RESID 235 (C): CB 31.407 31.407 26.786 4.621 RESID 235 (C): H 8.476 8.476 7.879 0.597 RESID 236 (H): N 112.598 112.598 118.632 -6.034 RESID 236 (H): HA 4.983 4.983 4.150 0.833 RESID 236 (H): CA 55.398 55.398 57.141 -1.743 RESID 236 (H): CB 30.257 30.257 27.482 2.775 RESID 236 (H): H 6.699 6.699 7.931 -1.232 RESID 237 (N): N 123.600 123.600 118.674 4.926 RESID 237 (N): HA 4.801 4.801 4.822 -0.021 RESID 237 (N): CA 55.616 55.616 52.924 2.692 RESID 237 (N): H 9.097 9.097 7.854 1.243 RESID 238 (A): N 122.000 122.000 124.842 -2.842 RESID 238 (A): HA 5.409 5.409 5.065 0.344 RESID 238 (A): CA 50.364 50.364 50.129 0.235 RESID 238 (A): CB 25.070 25.070 21.891 3.179 RESID 238 (A): H 9.885 9.885 8.502 1.383 RESID 239 (F): N 116.707 116.707 122.101 -5.394 RESID 239 (F): HA 6.028 6.028 5.159 0.869 RESID 239 (F): CA 56.217 56.217 55.992 0.225 RESID 239 (F): CB 44.664 44.664 42.252 2.412 RESID 239 (F): H 9.450 9.450 9.074 0.376 RESID 240 (C): N 126.682 126.682 124.637 2.045 RESID 240 (C): HA 5.622 5.622 4.713 0.909 RESID 240 (C): CA 57.342 57.342 57.830 -0.488 RESID 240 (C): CB 32.257 32.257 29.119 3.138 RESID 240 (C): H 11.309 11.309 9.542 1.767 RESID 241 (K): N 117.865 117.865 123.935 -6.070 RESID 241 (K): HA 3.849 3.849 3.921 -0.072 RESID 241 (K): CA 60.070 60.070 60.202 -0.132 RESID 241 (K): CB 32.798 32.798 32.475 0.323 RESID 241 (K): H 8.230 8.230 8.735 -0.505 RESID 242 (K): N 117.949 117.949 118.518 -0.569 RESID 242 (K): HA 3.978 3.978 4.090 -0.112 RESID 242 (K): CA 60.370 60.370 59.071 1.299 RESID 242 (K): CB 32.316 32.316 32.096 0.220 RESID 242 (K): H 7.945 7.945 8.523 -0.578 RESID 243 (C): N 125.305 125.305 117.188 8.117 RESID 243 (C): HA 3.742 3.742 4.249 -0.507 RESID 243 (C): CA 64.827 64.827 62.281 2.546 RESID 243 (C): CB 28.241 28.241 27.070 1.171 RESID 243 (C): H 9.297 9.297 7.627 1.670 RESID 244 (I): N 119.687 119.687 121.705 -2.018 RESID 244 (I): HA 3.607 3.607 4.084 -0.477 RESID 244 (I): CA 65.950 65.950 63.933 2.017 RESID 244 (I): H 7.997 7.997 7.637 0.360 RESID 245 (L): N 120.280 120.280 121.372 -1.092 RESID 245 (L): HA 3.685 3.685 4.369 -0.684 RESID 245 (L): CA 58.235 58.235 57.700 0.535 RESID 245 (L): CB 41.958 41.958 41.845 0.113 RESID 245 (L): H 8.810 8.810 8.856 -0.046 RESID 246 (R): N 116.901 116.901 117.054 -0.153 RESID 246 (R): HA 3.817 3.817 4.156 -0.339 RESID 246 (R): CA 58.980 58.980 57.677 1.303 RESID 246 (R): CB 30.600 30.600 29.967 0.633 RESID 246 (R): H 8.086 8.086 7.645 0.441 RESID 247 (N): N 111.200 111.200 116.232 -5.032 RESID 247 (N): HA 4.603 4.603 4.499 0.104 RESID 247 (N): CA 55.808 55.808 54.594 1.214 RESID 247 (N): CB 42.484 42.484 39.102 3.382 RESID 247 (N): H 7.136 7.136 8.201 -1.065 RESID 248 (L): N 118.807 118.807 117.300 1.507 RESID 248 (L): HA 4.814 4.814 4.608 0.206 RESID 248 (L): CA 55.189 55.189 55.024 0.165 RESID 248 (L): CB 43.698 43.698 43.729 -0.031 RESID 248 (L): H 8.515 8.515 7.954 0.561 RESID 249 (G): N 108.000 108.000 106.239 1.761 RESID 249 (G): CA 44.628 44.628 44.745 -0.117 RESID 249 (G): H 7.955 7.955 7.874 0.081 RESID 250 (R): N 117.797 117.797 121.857 -4.060 RESID 250 (R): HA 3.843 3.843 4.228 -0.385 RESID 250 (R): CA 58.682 58.682 58.168 0.514 RESID 250 (R): CB 29.860 29.860 30.204 -0.344 RESID 250 (R): H 8.559 8.559 8.580 -0.021 RESID 251 (K): N 120.900 120.900 119.719 1.181 RESID 251 (K): HA 4.156 4.156 4.022 0.134 RESID 251 (K): CA 59.156 59.156 59.401 -0.245 RESID 251 (K): CB 31.360 31.360 31.726 -0.366 RESID 251 (K): H 8.655 8.655 8.484 0.171 RESID 252 (E): N 122.000 122.000 118.767 3.233 RESID 252 (E): HA 4.351 4.351 4.104 0.247 RESID 252 (E): CA 58.582 58.582 59.210 -0.628 RESID 252 (E): CB 28.400 28.400 29.405 -1.005 RESID 252 (E): H 7.705 7.705 8.430 -0.725 RESID 253 (L): N 117.400 117.400 120.758 -3.358 RESID 253 (L): HA 3.917 3.917 3.797 0.120 RESID 253 (L): CA 57.998 57.998 58.087 -0.089 RESID 253 (L): CB 41.482 41.482 41.839 -0.357 RESID 253 (L): H 7.285 7.285 7.692 -0.407 RESID 254 (S): N 112.100 112.100 114.101 -2.001 RESID 254 (S): HA 4.107 4.107 4.109 -0.002 RESID 254 (S): CA 61.603 61.603 61.801 -0.198 RESID 254 (S): CB 62.622 62.622 63.096 -0.474 RESID 254 (S): H 8.326 8.326 7.997 0.329 RESID 255 (T): N 118.151 118.151 118.612 -0.461 RESID 255 (T): HA 4.026 4.026 4.048 -0.022 RESID 255 (T): CA 66.261 66.261 66.525 -0.264 RESID 255 (T): CB 68.735 68.735 68.882 -0.147 RESID 255 (T): H 7.972 7.972 7.800 0.172 RESID 256 (I): N 120.100 120.100 122.748 -2.648 RESID 256 (I): HA 3.463 3.463 3.636 -0.173 RESID 256 (I): CA 64.774 64.774 64.915 -0.141 RESID 256 (I): CB 37.741 37.741 37.508 0.234 RESID 256 (I): H 7.868 7.868 8.522 -0.654 RESID 257 (M): N 114.876 114.876 116.103 -1.227 RESID 257 (M): HA 4.211 4.211 4.074 0.137 RESID 257 (M): CA 55.691 55.691 58.374 -2.683 RESID 257 (M): CB 32.000 32.000 32.726 -0.726 RESID 257 (M): H 7.606 7.606 7.249 0.357 RESID 258 (D): N 119.976 119.976 118.556 1.420 RESID 258 (D): HA 4.538 4.538 4.783 -0.245 RESID 258 (D): CA 54.912 54.912 53.409 1.503 RESID 258 (D): CB 41.500 41.500 40.234 1.266 RESID 258 (D): H 7.444 7.444 7.563 -0.119 RESID 259 (E): N 124.388 124.388 121.799 2.589 RESID 259 (E): HA 4.287 4.287 4.541 -0.254 RESID 259 (E): CA 57.571 57.571 54.664 2.907 RESID 259 (E): CB 29.542 29.542 29.595 -0.053 RESID 259 (E): H 8.559 8.559 8.263 0.296 RESID 260 (N): N 117.201 117.201 119.411 -2.210 RESID 260 (N): HA 4.742 4.742 4.414 0.328 RESID 260 (N): CA 53.743 53.743 53.955 -0.212 RESID 260 (N): CB 38.918 38.918 37.605 1.313 RESID 260 (N): H 8.673 8.673 8.281 0.392 RESID 261 (N): N 117.900 117.900 112.467 5.433 RESID 261 (N): HA 4.985 4.985 4.300 0.685 RESID 261 (N): CA 52.302 52.302 54.688 -2.386 RESID 261 (N): CB 40.614 40.614 37.322 3.292 RESID 261 (N): H 7.956 7.956 8.756 -0.800 RESID 262 (Q): N 121.500 121.500 114.853 6.647 RESID 262 (Q): HA 4.608 4.608 4.056 0.552 RESID 262 (Q): CA 55.776 55.776 54.419 1.357 RESID 262 (Q): CB 30.558 30.558 29.936 0.622 RESID 262 (Q): H 8.493 8.493 7.626 0.867 RESID 263 (W): N 128.056 128.056 123.042 5.014 RESID 263 (W): HA 4.971 4.971 4.654 0.317 RESID 263 (W): CA 58.097 58.097 57.488 0.609 RESID 263 (W): CB 30.493 30.493 29.754 0.739 RESID 263 (W): H 10.497 10.497 8.017 2.480 RESID 264 (Y): N 126.600 126.600 125.867 0.733 RESID 264 (Y): HA 4.402 4.402 4.259 0.143 RESID 264 (Y): CA 56.671 56.671 59.590 -2.918 RESID 264 (Y): CB 39.008 39.008 39.972 -0.965 RESID 264 (Y): H 7.545 7.545 8.163 -0.618 RESID 265 (C): N 124.622 124.622 115.151 9.471 RESID 265 (C): H 8.586 8.586 8.694 -0.108 RESID 266 (Y): HA 4.192 4.192 4.829 -0.637 RESID 266 (Y): CA 57.715 57.715 56.563 1.152 RESID 266 (Y): CB 37.920 37.920 36.712 1.208 RESID 267 (I): N 119.504 119.504 119.787 -0.283 RESID 267 (I): HA 3.950 3.950 4.709 -0.759 RESID 267 (I): CA 61.249 61.249 60.969 0.280 RESID 267 (I): CB 35.533 35.533 38.548 -3.015 RESID 267 (I): H 9.160 9.160 7.510 1.650 RESID 268 (C): N 124.100 124.100 118.360 5.740 RESID 268 (C): HA 3.814 3.814 4.170 -0.356 RESID 268 (C): CA 65.300 65.300 61.663 3.637 RESID 268 (C): CB 29.721 29.721 27.073 2.648 RESID 268 (C): H 7.818 7.818 8.235 -0.417 RESID 269 (H): N 117.127 117.127 111.323 5.804 RESID 269 (H): HA 5.129 5.129 4.658 0.471 RESID 269 (H): CA 52.161 52.161 53.006 -0.845 RESID 269 (H): CB 31.192 31.192 28.841 2.350 RESID 269 (H): H 8.953 8.953 7.785 1.168 RESID 270 (P): HA 4.942 4.942 4.463 0.479 RESID 270 (P): CA 63.308 63.308 63.477 -0.169 RESID 270 (P): CB 32.642 32.642 31.727 0.915 RESID 271 (E): N 123.504 123.504 123.474 0.030 RESID 271 (E): HA 4.020 4.020 4.425 -0.405 RESID 271 (E): CA 61.869 61.869 57.686 4.183 RESID 271 (E): CB 27.051 27.051 29.172 -2.121 RESID 271 (E): H 8.402 8.402 8.202 0.200 RESID 272 (P): HA 4.542 4.542 4.566 -0.024 RESID 272 (P): CA 65.359 65.359 63.642 1.717 RESID 272 (P): CB 32.142 32.142 31.439 0.703 RESID 273 (L): N 112.296 112.296 114.950 -2.654 RESID 273 (L): HA 4.474 4.474 4.915 -0.441 RESID 273 (L): CB 41.542 41.542 41.436 0.106 RESID 273 (L): H 8.090 8.090 7.506 0.584 RESID 274 (L): N 121.388 121.388 123.323 -1.935 RESID 274 (L): HA 4.027 4.027 3.954 0.073 RESID 274 (L): CA 59.301 59.301 59.462 -0.161 RESID 274 (L): CB 42.100 42.100 41.267 0.833 RESID 274 (L): H 7.823 7.823 8.461 -0.638 RESID 275 (D): N 118.600 118.600 118.980 -0.380 RESID 275 (D): HA 4.541 4.541 4.353 0.188 RESID 275 (D): CA 57.703 57.703 57.717 -0.014 RESID 275 (D): CB 39.443 39.443 40.138 -0.695 RESID 275 (D): H 8.694 8.694 8.344 0.350 RESID 276 (L): N 123.192 123.192 120.485 2.707 RESID 276 (L): HA 4.392 4.392 3.892 0.500 RESID 276 (L): CA 57.971 57.971 57.964 0.007 RESID 276 (L): CB 42.542 42.542 42.051 0.491 RESID 276 (L): H 8.013 8.013 8.031 -0.018 RESID 277 (V): N 126.898 126.898 118.537 8.361 RESID 277 (V): HA 3.855 3.855 3.689 0.166 RESID 277 (V): CA 66.663 66.663 66.741 -0.078 RESID 277 (V): CB 32.058 32.058 30.933 1.125 RESID 277 (V): H 8.781 8.781 7.736 1.045 RESID 278 (T): N 117.500 117.500 116.267 1.233 RESID 278 (T): HA 4.030 4.030 3.943 0.087 RESID 278 (T): CA 66.589 66.589 67.016 -0.427 RESID 278 (T): CB 68.410 68.410 68.525 -0.115 RESID 278 (T): H 8.722 8.722 8.230 0.492 RESID 279 (A): N 124.700 124.700 123.935 0.765 RESID 279 (A): HA 4.261 4.261 4.077 0.184 RESID 279 (A): CA 55.296 55.296 55.029 0.267 RESID 279 (A): CB 17.949 17.949 18.081 -0.132 RESID 279 (A): H 8.239 8.239 7.782 0.457 RESID 280 (C): N 119.276 119.276 117.881 1.395 RESID 280 (C): HA 4.114 4.114 4.010 0.104 RESID 280 (C): CA 62.103 62.103 62.310 -0.207 RESID 280 (C): CB 26.496 26.496 27.109 -0.613 RESID 280 (C): H 8.128 8.128 7.813 0.315 RESID 281 (N): N 118.000 118.000 118.579 -0.579 RESID 281 (N): HA 4.560 4.560 4.487 0.073 RESID 281 (N): CA 56.139 56.139 56.933 -0.794 RESID 281 (N): CB 36.965 36.965 38.170 -1.205 RESID 281 (N): H 8.725 8.725 8.069 0.656 RESID 282 (S): N 116.601 116.601 116.947 -0.346 RESID 282 (S): HA 4.363 4.363 4.167 0.196 RESID 282 (S): CA 61.899 61.899 61.792 0.107 RESID 282 (S): CB 62.630 62.630 63.129 -0.499 RESID 282 (S): H 8.542 8.542 7.521 1.021 RESID 283 (V): N 123.272 123.272 122.090 1.182 RESID 283 (V): HA 3.677 3.677 3.500 0.177 RESID 283 (V): CA 66.508 66.508 66.406 0.102 RESID 283 (V): CB 31.218 31.218 31.503 -0.285 RESID 283 (V): H 7.990 7.990 7.621 0.369 RESID 284 (F): N 118.594 118.594 119.286 -0.692 RESID 284 (F): HA 4.013 4.013 4.249 -0.236 RESID 284 (F): CA 63.500 63.500 60.961 2.539 RESID 284 (F): CB 38.996 38.996 38.469 0.527 RESID 284 (F): H 8.190 8.190 8.481 -0.291 RESID 285 (E): N 120.905 120.905 120.342 0.563 RESID 285 (E): HA 4.205 4.205 3.999 0.206 RESID 285 (E): CA 59.214 59.214 59.894 -0.680 RESID 285 (E): CB 29.500 29.500 29.410 0.090 RESID 285 (E): H 8.699 8.699 8.952 -0.253 RESID 286 (N): N 117.997 117.997 118.641 -0.644 RESID 286 (N): HA 4.595 4.595 4.628 -0.033 RESID 286 (N): CA 55.615 55.615 56.367 -0.752 RESID 286 (N): CB 38.852 38.852 38.652 0.200 RESID 286 (N): H 8.082 8.082 7.942 0.140 RESID 287 (L): N 120.800 120.800 121.995 -1.195 RESID 287 (L): HA 4.117 4.117 4.270 -0.153 RESID 287 (L): CA 57.798 57.798 58.265 -0.467 RESID 287 (L): H 7.904 7.904 8.335 -0.431 RESID 288 (E): N 118.200 118.200 118.962 -0.762 RESID 288 (E): HA 4.079 4.079 3.889 0.190 RESID 288 (E): CA 58.997 58.997 59.744 -0.747 RESID 288 (E): CB 29.242 29.242 29.418 -0.175 RESID 288 (E): H 8.157 8.157 8.407 -0.250 RESID 289 (Q): N 117.400 117.400 119.863 -2.463 RESID 289 (Q): HA 4.174 4.174 4.060 0.114 RESID 289 (Q): CA 57.989 57.989 58.697 -0.708 RESID 289 (Q): CB 28.080 28.080 28.777 -0.697 RESID 289 (Q): H 7.869 7.869 7.528 0.341 RESID 290 (L): N 121.000 121.000 121.089 -0.089 RESID 290 (L): HA 4.173 4.173 3.798 0.375 RESID 290 (L): CA 57.138 57.138 57.824 -0.686 RESID 290 (L): CB 42.000 42.000 41.462 0.538 RESID 290 (L): H 7.968 7.968 7.795 0.173 RESID 291 (L): N 118.900 118.900 117.825 1.075 RESID 291 (L): HA 4.241 4.241 3.954 0.287 RESID 291 (L): CA 56.360 56.360 57.374 -1.014 RESID 291 (L): CB 41.472 41.472 42.164 -0.692 RESID 291 (L): H 8.154 8.154 7.679 0.475 RESID 292 (Q): N 117.993 117.993 116.831 1.162 RESID 292 (Q): HA 4.272 4.272 4.205 0.067 RESID 292 (Q): CA 56.632 56.632 56.949 -0.317 RESID 292 (Q): CB 28.584 28.584 29.747 -1.163 RESID 292 (Q): H 7.896 7.896 7.694 0.202 RESID 293 (Q): N 118.889 118.889 118.433 0.456 RESID 293 (Q): HA 4.269 4.269 4.468 -0.199 RESID 293 (Q): CA 56.454 56.454 54.829 1.625 RESID 293 (Q): CB 29.069 29.069 30.462 -1.393 RESID 293 (Q): H 8.091 8.091 8.209 -0.118 RESID 294 (N): N 118.604 118.604 116.684 1.920 RESID 294 (N): HA 4.759 4.759 4.626 0.133 RESID 294 (N): CA 53.221 53.221 53.573 -0.352 RESID 294 (N): CB 38.733 38.733 39.426 -0.693 RESID 294 (N): H 8.273 8.273 8.462 -0.189 RESID 295 (K): N 121.685 121.685 120.155 1.530 RESID 295 (K): HA 4.360 4.360 4.499 -0.139 RESID 295 (K): CA 56.173 56.173 56.138 0.035 RESID 295 (K): CB 32.535 32.535 33.736 -1.201 RESID 295 (K): H 8.089 8.089 8.097 -0.008 N HA C CA CB H RESID 157 (M): ----- -0.287 ----- 0.251 ----- ----- RESID 158 (A): -1.293 -0.318 ----- 0.615 -1.674 0.045 RESID 159 (D): -1.505 -0.121 ----- -0.218 0.064 -0.109 RESID 160 (K): 1.883 -0.479 ----- ----- ----- 0.460 RESID 161 (R): 2.261 -0.191 ----- ----- ----- -0.069 RESID 162 (G): -1.548 ----- ----- 0.415 ----- 0.342 RESID 163 (D): -0.354 -0.124 ----- 1.024 ----- 0.627 RESID 164 (G): -1.550 ----- ----- -0.001 ----- -0.031 RESID 165 (L): 0.013 -0.384 ----- 0.285 -1.947 0.272 RESID 166 (H): -2.867 -0.098 ----- 0.844 0.733 -0.400 RESID 167 (G): -1.789 ----- ----- 0.559 ----- -0.266 RESID 168 (I): -1.574 -0.052 ----- 0.079 -1.840 -0.130 RESID 169 (V): -0.714 0.054 ----- -0.177 1.427 0.533 RESID 170 (S): -2.284 0.122 ----- -0.945 0.025 -0.073 RESID 171 (C): -1.729 -0.049 ----- -0.151 2.444 0.366 RESID 172 (T): 3.929 0.292 ----- 0.457 1.015 0.490 RESID 173 (A): 9.826 0.309 ----- 0.865 3.227 1.889 RESID 174 (C): -0.177 0.575 ----- -0.503 3.726 0.831 RESID 175 (G): 3.683 ----- ----- 0.697 ----- -0.118 RESID 176 (Q): 3.684 -0.182 ----- 1.780 -3.103 0.833 RESID 177 (Q): 1.483 0.238 ----- -0.416 -0.911 0.081 RESID 178 (V): -4.347 0.610 ----- -2.480 ----- 0.064 RESID 179 (N): -2.537 0.465 ----- -2.639 -0.739 0.581 RESID 181 (F): ----- -0.145 ----- 0.613 -1.160 ----- RESID 182 (Q): -2.247 0.165 ----- -2.034 0.023 -0.791 RESID 183 (K): 0.687 -0.391 ----- 1.881 -0.878 0.362 RESID 184 (D): -4.010 0.124 ----- -0.791 -0.495 -0.094 RESID 185 (S): -0.493 0.052 ----- 2.480 2.327 -0.153 RESID 186 (I): -1.047 0.478 ----- -0.691 1.345 0.023 RESID 187 (Y): -1.594 -0.228 ----- 0.334 0.801 0.676 RESID 188 (R): -6.205 -0.534 ----- -0.754 0.336 -0.361 RESID 189 (H): -2.063 -0.261 ----- -0.316 1.607 0.664 RESID 190 (P): ----- -0.211 ----- 0.403 0.984 ----- RESID 191 (S): -3.367 0.590 ----- -2.048 1.819 0.441 RESID 192 (L): 6.509 -0.785 ----- 1.777 1.636 1.678 RESID 193 (Q): -10.714 -0.169 ----- 0.184 -1.995 0.529 RESID 194 (V): -11.927 0.003 ----- -1.401 ----- -1.714 RESID 195 (L): 0.078 -0.033 ----- 3.172 0.900 0.538 RESID 196 (I): 6.385 1.303 ----- 0.690 1.350 0.549 RESID 197 (C): 5.880 0.197 ----- 0.342 2.258 1.397 RESID 198 (K): -4.675 0.316 ----- -0.392 0.112 -0.923 RESID 199 (N): 2.457 0.008 ----- 0.493 0.264 0.035 RESID 200 (C): 7.584 0.309 ----- 2.264 2.102 1.349 RESID 201 (F): 2.401 -0.079 ----- 1.095 1.022 1.247 RESID 202 (K): -2.184 -0.193 ----- -0.757 -0.798 0.189 RESID 203 (Y): -0.893 0.362 ----- -1.323 -0.047 0.255 RESID 204 (Y): 4.480 -1.162 ----- 2.842 0.736 1.100 RESID 205 (M): -4.644 0.137 ----- -3.646 -2.237 -0.036 RESID 206 (S): 3.353 -0.461 ----- 2.277 -1.579 -0.756 RESID 207 (D): -3.530 -0.191 ----- -0.613 0.111 -0.861 RESID 208 (D): -3.018 -0.580 ----- 0.664 -1.790 0.082 RESID 209 (I): 3.966 -0.470 ----- 2.134 0.893 -0.345 RESID 210 (S): 8.243 -0.426 ----- 0.476 0.683 0.076 RESID 211 (R): -3.261 0.019 ----- -0.258 2.743 -0.031 RESID 212 (D): -2.399 0.008 ----- -2.312 -1.105 0.338 RESID 213 (S): -1.890 0.024 ----- -0.361 -0.659 -0.113 RESID 214 (D): 1.997 0.117 ----- 1.145 1.173 0.413 RESID 215 (G): 0.612 ----- ----- -0.623 ----- 0.117 RESID 216 (M): 1.769 0.380 ----- -1.148 -2.467 1.009 RESID 217 (D): 7.451 0.151 ----- 1.577 ----- 0.962 RESID 218 (E): -11.383 -0.337 ----- 0.284 ----- -0.018 RESID 219 (Q): -1.494 -0.263 ----- 0.014 ----- -0.506 RESID 220 (C): 4.968 -1.333 ----- 1.222 1.498 -0.200 RESID 221 (R): 6.905 -0.483 ----- -3.158 ----- 0.221 RESID 222 (W): 3.086 -0.341 ----- 0.596 0.899 1.398 RESID 223 (C): 5.286 0.053 ----- 3.149 4.965 1.082 RESID 224 (A): 0.067 0.056 ----- -0.654 -0.102 0.564 RESID 225 (E): -2.158 0.821 ----- -2.360 ----- 0.331 RESID 226 (G): 2.618 ----- ----- -0.369 ----- 1.336 RESID 227 (G): -0.388 ----- ----- 0.887 ----- -0.547 RESID 228 (N): 6.547 0.653 ----- -0.821 0.076 0.322 RESID 229 (L): 3.336 -0.199 ----- 0.751 0.032 0.897 RESID 230 (I): -0.352 0.401 ----- -0.613 -0.153 0.122 RESID 231 (C): -0.698 -0.517 ----- 0.687 0.172 0.343 RESID 232 (C): 3.526 -0.611 ----- 3.609 1.616 0.079 RESID 233 (D): -1.436 0.242 ----- 3.002 0.944 0.357 RESID 234 (F): 5.848 -0.004 ----- 1.602 1.325 3.285 RESID 235 (C): 7.145 0.445 ----- 0.104 4.621 0.597 RESID 236 (H): -6.034 0.833 ----- -1.743 2.775 -1.232 RESID 237 (N): 4.926 -0.021 ----- 2.692 ----- 1.243 RESID 238 (A): -2.842 0.344 ----- 0.235 3.179 1.383 RESID 239 (F): -5.394 0.869 ----- 0.225 2.412 0.376 RESID 240 (C): 2.045 0.909 ----- -0.488 3.138 1.767 RESID 241 (K): -6.070 -0.072 ----- -0.132 0.323 -0.505 RESID 242 (K): -0.569 -0.112 ----- 1.299 0.220 -0.578 RESID 243 (C): 8.117 -0.507 ----- 2.546 1.171 1.670 RESID 244 (I): -2.018 -0.477 ----- 2.017 ----- 0.360 RESID 245 (L): -1.092 -0.684 ----- 0.535 0.113 -0.046 RESID 246 (R): -0.153 -0.339 ----- 1.303 0.633 0.441 RESID 247 (N): -5.032 0.104 ----- 1.214 3.382 -1.065 RESID 248 (L): 1.507 0.206 ----- 0.165 -0.031 0.561 RESID 249 (G): 1.761 ----- ----- -0.117 ----- 0.081 RESID 250 (R): -4.060 -0.385 ----- 0.514 -0.344 -0.021 RESID 251 (K): 1.181 0.134 ----- -0.245 -0.366 0.171 RESID 252 (E): 3.233 0.247 ----- -0.628 -1.005 -0.725 RESID 253 (L): -3.358 0.120 ----- -0.089 -0.357 -0.407 RESID 254 (S): -2.001 -0.002 ----- -0.198 -0.474 0.329 RESID 255 (T): -0.461 -0.022 ----- -0.264 -0.147 0.172 RESID 256 (I): -2.648 -0.173 ----- -0.141 0.234 -0.654 RESID 257 (M): -1.227 0.137 ----- -2.683 -0.726 0.357 RESID 258 (D): 1.420 -0.245 ----- 1.503 1.266 -0.119 RESID 259 (E): 2.589 -0.254 ----- 2.907 -0.053 0.296 RESID 260 (N): -2.210 0.328 ----- -0.212 1.313 0.392 RESID 261 (N): 5.433 0.685 ----- -2.386 3.292 -0.800 RESID 262 (Q): 6.647 0.552 ----- 1.357 0.622 0.867 RESID 263 (W): 5.014 0.317 ----- 0.609 0.739 2.480 RESID 264 (Y): 0.733 0.143 ----- -2.918 -0.965 -0.618 RESID 265 (C): 9.471 ----- ----- ----- ----- -0.108 RESID 266 (Y): ----- -0.637 ----- 1.152 1.208 ----- RESID 267 (I): -0.283 -0.759 ----- 0.280 -3.015 1.650 RESID 268 (C): 5.740 -0.356 ----- 3.637 2.648 -0.417 RESID 269 (H): 5.804 0.471 ----- -0.845 2.350 1.168 RESID 270 (P): ----- 0.479 ----- -0.169 0.915 ----- RESID 271 (E): 0.030 -0.405 ----- 4.183 -2.121 0.200 RESID 272 (P): ----- -0.024 ----- 1.717 0.703 ----- RESID 273 (L): -2.654 -0.441 ----- ----- 0.106 0.584 RESID 274 (L): -1.935 0.073 ----- -0.161 0.833 -0.638 RESID 275 (D): -0.380 0.188 ----- -0.014 -0.695 0.350 RESID 276 (L): 2.707 0.500 ----- 0.007 0.491 -0.018 RESID 277 (V): 8.361 0.166 ----- -0.078 1.125 1.045 RESID 278 (T): 1.233 0.087 ----- -0.427 -0.115 0.492 RESID 279 (A): 0.765 0.184 ----- 0.267 -0.132 0.457 RESID 280 (C): 1.395 0.104 ----- -0.207 -0.613 0.315 RESID 281 (N): -0.579 0.073 ----- -0.794 -1.205 0.656 RESID 282 (S): -0.346 0.196 ----- 0.107 -0.499 1.021 RESID 283 (V): 1.182 0.177 ----- 0.102 -0.285 0.369 RESID 284 (F): -0.692 -0.236 ----- 2.539 0.527 -0.291 RESID 285 (E): 0.563 0.206 ----- -0.680 0.090 -0.253 RESID 286 (N): -0.644 -0.033 ----- -0.752 0.200 0.140 RESID 287 (L): -1.195 -0.153 ----- -0.467 ----- -0.431 RESID 288 (E): -0.762 0.190 ----- -0.747 -0.175 -0.250 RESID 289 (Q): -2.463 0.114 ----- -0.708 -0.697 0.341 RESID 290 (L): -0.089 0.375 ----- -0.686 0.538 0.173 RESID 291 (L): 1.075 0.287 ----- -1.014 -0.692 0.475 RESID 292 (Q): 1.162 0.067 ----- -0.317 -1.163 0.202 RESID 293 (Q): 0.456 -0.199 ----- 1.625 -1.393 -0.118 RESID 294 (N): 1.920 0.133 ----- -0.352 -0.693 -0.189 RESID 295 (K): 1.530 -0.139 ----- 0.035 -1.201 -0.008 DATA CS_STAT_INFO N RMS: 3.971 ppm Count: 132 Average Difference: -0.443 +/- 3.961 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 146 Average Difference: -0.023 +/- 0.400 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: 1.436 ppm Count: 135 Average Difference: -0.227 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 116 Average Difference: -0.386 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 132 Average Difference: -0.279 +/- 0.716 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.880 -0.493 RESID 156 (A): CA 52.445 52.445 52.346 0.099 RESID 156 (A): CB 19.256 19.256 19.794 -0.538 RESID 157 (M): HA 4.476 4.476 4.771 -0.295 RESID 157 (M): CA 55.401 55.401 55.058 0.343 RESID 158 (A): N 124.828 124.828 124.216 0.612 RESID 158 (A): HA 4.314 4.314 4.651 -0.337 RESID 158 (A): CA 52.511 52.511 52.183 0.328 RESID 158 (A): CB 19.001 19.001 20.805 -1.804 RESID 158 (A): H 8.382 8.382 8.388 -0.006 RESID 159 (D): N 119.418 119.418 120.680 -1.262 RESID 159 (D): HA 4.590 4.590 4.756 -0.166 RESID 159 (D): CA 54.136 54.136 53.780 0.356 RESID 159 (D): CB 41.015 41.015 41.508 -0.493 RESID 159 (D): H 8.312 8.312 8.388 -0.076 RESID 160 (K): N 121.604 121.604 119.828 1.776 RESID 160 (K): HA 4.343 4.343 4.608 -0.265 RESID 160 (K): H 8.274 8.274 7.848 0.426 RESID 161 (R): N 121.611 121.611 121.772 -0.161 RESID 161 (R): HA 4.327 4.327 4.428 -0.101 RESID 161 (R): H 8.430 8.430 8.779 -0.349 RESID 162 (G): N 109.606 109.606 113.324 -3.718 RESID 162 (G): CA 45.047 45.047 44.958 0.089 RESID 162 (G): H 8.473 8.473 8.755 -0.282 RESID 163 (D): N 120.187 120.187 119.685 0.502 RESID 163 (D): HA 4.649 4.649 5.005 -0.356 RESID 163 (D): CA 54.151 54.151 52.631 1.520 RESID 163 (D): H 8.296 8.296 8.160 0.136 RESID 164 (G): N 108.816 108.816 108.723 0.093 RESID 164 (G): CA 45.367 45.367 44.917 0.450 RESID 164 (G): H 8.458 8.458 8.310 0.148 RESID 165 (L): N 121.195 121.195 119.954 1.241 RESID 165 (L): HA 4.316 4.316 4.648 -0.332 RESID 165 (L): CA 55.000 55.000 54.231 0.769 RESID 165 (L): CB 41.932 41.932 44.580 -2.647 RESID 165 (L): H 8.137 8.137 7.994 0.143 RESID 166 (H): N 119.387 119.387 117.535 1.852 RESID 166 (H): HA 4.655 4.655 4.801 -0.146 RESID 166 (H): CA 56.269 56.269 55.180 1.089 RESID 166 (H): CB 30.697 30.697 31.057 -0.360 RESID 166 (H): H 8.270 8.270 8.328 -0.058 RESID 167 (G): N 109.899 109.899 109.161 0.738 RESID 167 (G): CA 45.105 45.105 44.578 0.527 RESID 167 (G): H 8.276 8.276 8.561 -0.285 RESID 168 (I): N 119.597 119.597 118.601 0.996 RESID 168 (I): HA 4.323 4.323 4.187 0.136 RESID 168 (I): CA 60.600 60.600 60.211 0.389 RESID 168 (I): CB 38.950 38.950 41.766 -2.816 RESID 168 (I): H 7.962 7.962 7.887 0.075 RESID 169 (V): N 127.578 127.578 125.406 2.172 RESID 169 (V): HA 4.280 4.280 4.132 0.148 RESID 169 (V): CA 61.317 61.317 62.228 -0.911 RESID 169 (V): CB 33.402 33.402 30.672 2.730 RESID 169 (V): H 9.011 9.011 8.411 0.600 RESID 170 (S): N 118.596 118.596 119.223 -0.627 RESID 170 (S): HA 5.140 5.140 4.732 0.408 RESID 170 (S): CA 55.985 55.985 56.019 -0.034 RESID 170 (S): CB 65.261 65.261 65.697 -0.436 RESID 170 (S): H 8.242 8.242 7.718 0.524 RESID 171 (C): N 123.783 123.783 122.938 0.845 RESID 171 (C): HA 4.181 4.181 4.167 0.014 RESID 171 (C): CA 59.844 59.844 60.379 -0.535 RESID 171 (C): CB 31.373 31.373 28.713 2.660 RESID 171 (C): H 8.894 8.894 8.519 0.375 RESID 172 (T): N 121.703 121.703 117.779 3.924 RESID 172 (T): HA 4.386 4.386 4.109 0.277 RESID 172 (T): CA 64.667 64.667 64.152 0.515 RESID 172 (T): CB 69.498 69.498 68.526 0.972 RESID 172 (T): H 8.788 8.788 8.241 0.547 RESID 173 (A): N 131.364 131.364 121.954 9.410 RESID 173 (A): HA 4.496 4.496 4.173 0.323 RESID 173 (A): CA 54.025 54.025 53.528 0.497 RESID 173 (A): CB 22.182 22.182 19.025 3.157 RESID 173 (A): H 9.680 9.680 7.949 1.731 RESID 174 (C): N 115.498 115.498 113.940 1.558 RESID 174 (C): HA 4.968 4.968 4.384 0.584 RESID 174 (C): CA 58.094 58.094 59.336 -1.242 RESID 174 (C): CB 33.244 33.244 29.447 3.797 RESID 174 (C): H 8.470 8.470 7.623 0.847 RESID 175 (G): N 112.464 112.464 108.439 4.025 RESID 175 (G): CA 45.706 45.706 45.218 0.488 RESID 175 (G): H 7.884 7.884 7.902 -0.018 RESID 176 (Q): N 121.784 121.784 117.799 3.985 RESID 176 (Q): HA 4.376 4.376 4.510 -0.134 RESID 176 (Q): CA 56.291 56.291 54.741 1.550 RESID 176 (Q): CB 29.341 29.341 32.064 -2.723 RESID 176 (Q): H 8.723 8.723 7.960 0.763 RESID 177 (Q): N 122.900 122.900 122.521 0.379 RESID 177 (Q): HA 4.530 4.530 4.325 0.205 RESID 177 (Q): CA 56.550 56.550 57.258 -0.709 RESID 177 (Q): CB 28.460 28.460 29.255 -0.795 RESID 177 (Q): H 8.721 8.721 8.566 0.155 RESID 178 (V): N 121.000 121.000 123.951 -2.951 RESID 178 (V): HA 4.524 4.524 4.003 0.521 RESID 178 (V): CA 59.877 59.877 62.495 -2.618 RESID 178 (V): H 8.689 8.689 7.860 0.829 RESID 179 (N): N 121.392 121.392 122.831 -1.439 RESID 179 (N): HA 4.876 4.876 4.345 0.531 RESID 179 (N): CA 52.149 52.149 54.639 -2.490 RESID 179 (N): CB 37.977 37.977 38.745 -0.768 RESID 179 (N): H 8.635 8.635 8.098 0.537 RESID 181 (F): HA 4.460 4.460 4.035 0.425 RESID 181 (F): CA 56.998 56.998 58.549 -1.551 RESID 181 (F): CB 38.393 38.393 37.416 0.977 RESID 182 (Q): N 119.300 119.300 119.541 -0.241 RESID 182 (Q): HA 4.518 4.518 4.384 0.134 RESID 182 (Q): CA 54.342 54.342 56.214 -1.872 RESID 182 (Q): CB 30.350 30.350 30.380 -0.030 RESID 182 (Q): H 7.494 7.494 7.721 -0.227 RESID 183 (K): N 124.516 124.516 125.112 -0.596 RESID 183 (K): HA 3.922 3.922 4.486 -0.564 RESID 183 (K): CA 58.312 58.312 56.472 1.840 RESID 183 (K): CB 32.286 32.286 32.459 -0.173 RESID 183 (K): H 8.779 8.779 8.565 0.214 RESID 184 (D): N 116.500 116.500 118.203 -1.703 RESID 184 (D): HA 4.459 4.459 4.768 -0.309 RESID 184 (D): CA 54.536 54.536 54.435 0.101 RESID 184 (D): CB 39.971 39.971 41.040 -1.069 RESID 184 (D): H 8.556 8.556 8.170 0.386 RESID 185 (S): N 111.505 111.505 115.265 -3.760 RESID 185 (S): HA 4.695 4.695 4.703 -0.008 RESID 185 (S): CA 59.747 59.747 58.108 1.639 RESID 185 (S): CB 65.198 65.198 63.503 1.695 RESID 185 (S): H 7.933 7.933 8.455 -0.522 RESID 186 (I): N 113.394 113.394 116.335 -2.941 RESID 186 (I): HA 4.886 4.886 5.104 -0.218 RESID 186 (I): CA 59.579 59.579 60.354 -0.775 RESID 186 (I): CB 41.812 41.812 40.724 1.088 RESID 186 (I): H 7.105 7.105 7.555 -0.450 RESID 187 (Y): N 119.098 119.098 120.800 -1.702 RESID 187 (Y): HA 4.523 4.523 5.128 -0.605 RESID 187 (Y): CA 57.260 57.260 55.971 1.288 RESID 187 (Y): CB 43.440 43.440 40.666 2.774 RESID 187 (Y): H 8.954 8.954 7.872 1.082 RESID 188 (R): N 118.502 118.502 122.622 -4.120 RESID 188 (R): HA 4.637 4.637 4.842 -0.205 RESID 188 (R): CA 54.752 54.752 56.288 -1.536 RESID 188 (R): CB 31.251 31.251 30.119 1.132 RESID 188 (R): H 8.412 8.412 8.552 -0.140 RESID 189 (H): N 126.596 126.596 127.762 -1.166 RESID 189 (H): HA 4.592 4.592 4.920 -0.328 RESID 189 (H): CA 55.721 55.721 55.884 -0.163 RESID 189 (H): CB 32.472 32.472 31.161 1.311 RESID 189 (H): H 9.813 9.813 9.092 0.721 RESID 190 (P): HA 4.298 4.298 4.619 -0.321 RESID 190 (P): CA 65.276 65.276 64.888 0.388 RESID 190 (P): CB 32.851 32.851 32.246 0.605 RESID 191 (S): N 110.003 110.003 114.003 -4.000 RESID 191 (S): HA 4.918 4.918 4.301 0.617 RESID 191 (S): CA 59.031 59.031 60.942 -1.911 RESID 191 (S): CB 65.104 65.104 63.291 1.813 RESID 191 (S): H 8.934 8.934 8.547 0.387 RESID 192 (L): N 120.959 120.959 113.717 7.242 RESID 192 (L): HA 4.129 4.129 4.912 -0.783 RESID 192 (L): CA 55.146 55.146 53.244 1.902 RESID 192 (L): CB 43.996 43.996 42.493 1.503 RESID 192 (L): H 8.649 8.649 7.034 1.615 RESID 193 (Q): N 108.600 108.600 119.233 -10.633 RESID 193 (Q): HA 3.905 3.905 4.119 -0.214 RESID 193 (Q): CA 56.814 56.814 56.634 0.180 RESID 193 (Q): CB 25.034 25.034 26.967 -1.933 RESID 193 (Q): H 8.465 8.465 7.848 0.617 RESID 194 (V): N 105.325 105.325 118.869 -13.544 RESID 194 (V): HA 4.550 4.550 4.468 0.082 RESID 194 (V): CA 58.641 58.641 59.712 -1.071 RESID 194 (V): H 6.256 6.256 7.909 -1.653 RESID 195 (L): N 123.100 123.100 122.543 0.557 RESID 195 (L): HA 4.816 4.816 4.742 0.074 RESID 195 (L): CA 58.182 58.182 54.562 3.620 RESID 195 (L): CB 43.570 43.570 43.107 0.463 RESID 195 (L): H 9.154 9.154 8.543 0.611 RESID 196 (I): N 124.396 124.396 117.283 7.113 RESID 196 (I): HA 6.352 6.352 4.838 1.514 RESID 196 (I): CA 59.230 59.230 58.238 0.992 RESID 196 (I): CB 43.270 43.270 41.857 1.413 RESID 196 (I): H 9.766 9.766 7.824 1.942 RESID 197 (C): N 121.500 121.500 114.831 6.669 RESID 197 (C): HA 5.262 5.262 5.281 -0.019 RESID 197 (C): CA 56.703 56.703 55.884 0.819 RESID 197 (C): CB 33.300 33.300 31.056 2.244 RESID 197 (C): H 9.882 9.882 8.320 1.562 RESID 198 (K): N 117.995 117.995 121.247 -3.252 RESID 198 (K): HA 3.989 3.989 4.201 -0.212 RESID 198 (K): CA 59.660 59.660 60.881 -1.221 RESID 198 (K): CB 32.700 32.700 32.636 0.064 RESID 198 (K): H 8.089 8.089 8.624 -0.535 RESID 199 (N): N 119.200 119.200 117.451 1.749 RESID 199 (N): HA 4.514 4.514 4.580 -0.066 RESID 199 (N): CA 56.720 56.720 56.071 0.649 RESID 199 (N): CB 38.167 38.167 38.095 0.072 RESID 199 (N): H 8.356 8.356 8.661 -0.305 RESID 200 (C): N 126.600 126.600 118.440 8.160 RESID 200 (C): HA 4.181 4.181 4.002 0.179 RESID 200 (C): CA 65.495 65.495 63.064 2.431 RESID 200 (C): CB 28.182 28.182 26.180 2.002 RESID 200 (C): H 9.189 9.189 7.722 1.467 RESID 201 (F): N 121.962 121.962 120.801 1.161 RESID 201 (F): HA 3.870 3.870 4.112 -0.242 RESID 201 (F): CA 62.269 62.269 60.363 1.906 RESID 201 (F): CB 39.167 39.167 38.557 0.610 RESID 201 (F): H 8.826 8.826 7.881 0.945 RESID 202 (K): N 117.400 117.400 120.245 -2.845 RESID 202 (K): HA 3.698 3.698 3.875 -0.177 RESID 202 (K): CA 58.952 58.952 60.153 -1.201 RESID 202 (K): CB 31.542 31.542 32.324 -0.782 RESID 202 (K): H 8.512 8.512 8.142 0.370 RESID 203 (Y): N 120.400 120.400 120.577 -0.177 RESID 203 (Y): HA 4.414 4.414 4.244 0.170 RESID 203 (Y): CA 60.772 60.772 61.431 -0.659 RESID 203 (Y): CB 38.446 38.446 38.698 -0.252 RESID 203 (Y): H 8.133 8.133 7.797 0.336 RESID 204 (Y): N 121.783 121.783 118.386 3.397 RESID 204 (Y): HA 3.495 3.495 4.663 -1.168 RESID 204 (Y): CA 61.950 61.950 58.841 3.109 RESID 204 (Y): CB 38.492 38.492 37.406 1.086 RESID 204 (Y): H 8.765 8.765 7.616 1.149 RESID 205 (M): N 110.800 110.800 115.551 -4.751 RESID 205 (M): HA 4.349 4.349 4.167 0.182 RESID 205 (M): CA 53.505 53.505 57.452 -3.946 RESID 205 (M): CB 30.384 30.384 33.023 -2.639 RESID 205 (M): H 7.771 7.771 8.498 -0.727 RESID 206 (S): N 116.800 116.800 113.048 3.752 RESID 206 (S): HA 3.919 3.919 4.368 -0.449 RESID 206 (S): CA 61.621 61.621 60.061 1.560 RESID 206 (S): CB 62.611 62.611 64.318 -1.707 RESID 206 (S): H 7.581 7.581 8.238 -0.657 RESID 207 (D): N 117.400 117.400 121.595 -4.195 RESID 207 (D): HA 4.572 4.572 4.816 -0.244 RESID 207 (D): CA 53.099 53.099 53.516 -0.417 RESID 207 (D): CB 43.188 43.188 43.295 -0.107 RESID 207 (D): H 7.085 7.085 8.113 -1.028 RESID 208 (D): N 119.405 119.405 122.931 -3.526 RESID 208 (D): HA 4.389 4.389 4.949 -0.560 RESID 208 (D): CA 53.900 53.900 53.590 0.310 RESID 208 (D): CB 41.349 41.349 42.501 -1.152 RESID 208 (D): H 8.439 8.439 8.389 0.050 RESID 209 (I): N 124.698 124.698 121.251 3.447 RESID 209 (I): HA 4.000 4.000 4.297 -0.297 RESID 209 (I): CA 62.278 62.278 60.551 1.727 RESID 209 (I): CB 39.291 39.291 37.948 1.343 RESID 209 (I): H 8.128 8.128 8.466 -0.338 RESID 210 (S): N 126.703 126.703 121.298 5.405 RESID 210 (S): HA 4.365 4.365 4.821 -0.456 RESID 210 (S): CA 57.769 57.769 56.790 0.979 RESID 210 (S): CB 64.991 64.991 64.519 0.472 RESID 210 (S): H 8.815 8.815 8.507 0.308 RESID 211 (R): N 116.885 116.885 119.900 -3.015 RESID 211 (R): HA 5.042 5.042 4.795 0.247 RESID 211 (R): CA 54.400 54.400 55.861 -1.461 RESID 211 (R): CB 34.284 34.284 31.450 2.834 RESID 211 (R): H 8.365 8.365 8.542 -0.177 RESID 212 (D): N 121.982 121.982 123.295 -1.313 RESID 212 (D): HA 4.615 4.615 4.888 -0.273 RESID 212 (D): CA 52.222 52.222 52.946 -0.724 RESID 212 (D): CB 41.502 41.502 44.113 -2.611 RESID 212 (D): H 8.706 8.706 8.694 0.012 RESID 213 (S): N 114.164 114.164 114.236 -0.072 RESID 213 (S): HA 4.212 4.212 4.125 0.087 RESID 213 (S): CA 60.840 60.840 60.851 -0.011 RESID 213 (S): CB 62.714 62.714 62.864 -0.150 RESID 213 (S): H 8.687 8.687 8.511 0.176 RESID 214 (D): N 120.899 120.899 122.397 -1.498 RESID 214 (D): HA 4.825 4.825 4.802 0.023 RESID 214 (D): CA 54.211 54.211 53.898 0.313 RESID 214 (D): CB 41.558 41.558 40.995 0.562 RESID 214 (D): H 8.193 8.193 8.202 -0.009 RESID 215 (G): N 108.300 108.300 108.340 -0.040 RESID 215 (G): CA 45.397 45.397 45.641 -0.244 RESID 215 (G): H 8.234 8.234 8.537 -0.303 RESID 216 (M): N 120.002 120.002 117.521 2.481 RESID 216 (M): HA 4.972 4.972 4.753 0.219 RESID 216 (M): CA 53.151 53.151 54.087 -0.936 RESID 216 (M): CB 32.311 32.311 35.835 -3.524 RESID 216 (M): H 8.376 8.376 7.450 0.926 RESID 217 (D): N 127.300 127.300 122.917 4.383 RESID 217 (D): HA 4.966 4.966 4.867 0.099 RESID 217 (D): CA 55.569 55.569 55.645 -0.076 RESID 217 (D): H 9.368 9.368 8.669 0.699 RESID 218 (E): N 114.400 114.400 123.263 -8.863 RESID 218 (E): HA 4.156 4.156 4.552 -0.396 RESID 218 (E): CA 55.850 55.850 55.528 0.322 RESID 218 (E): H 8.583 8.583 8.341 0.242 RESID 219 (Q): N 115.500 115.500 117.264 -1.764 RESID 219 (Q): HA 4.311 4.311 4.574 -0.263 RESID 219 (Q): CA 55.346 55.346 55.031 0.316 RESID 219 (Q): H 7.158 7.158 7.865 -0.707 RESID 220 (C): N 122.600 122.600 118.497 4.103 RESID 220 (C): HA 4.077 4.077 5.189 -1.112 RESID 220 (C): CA 57.529 57.529 57.186 0.343 RESID 220 (C): CB 31.972 31.972 29.331 2.642 RESID 220 (C): H 8.248 8.248 8.713 -0.465 RESID 221 (R): N 130.363 130.363 124.117 6.246 RESID 221 (R): HA 4.067 4.067 4.381 -0.314 RESID 221 (R): CA 55.016 55.016 58.118 -3.102 RESID 221 (R): H 9.145 9.145 8.552 0.593 RESID 222 (W): N 124.200 124.200 120.480 3.720 RESID 222 (W): HA 4.436 4.436 4.680 -0.244 RESID 222 (W): CA 60.080 60.080 59.286 0.794 RESID 222 (W): CB 31.194 31.194 30.551 0.643 RESID 222 (W): H 9.689 9.689 8.192 1.497 RESID 223 (C): N 116.297 116.297 110.623 5.674 RESID 223 (C): HA 5.091 5.091 5.043 0.048 RESID 223 (C): CA 59.102 59.102 55.907 3.195 RESID 223 (C): CB 32.338 32.338 27.522 4.816 RESID 223 (C): H 8.822 8.822 7.691 1.131 RESID 224 (A): N 123.112 123.112 124.428 -1.316 RESID 224 (A): HA 4.406 4.406 4.281 0.125 RESID 224 (A): CA 52.851 52.851 53.015 -0.164 RESID 224 (A): CB 17.720 17.720 17.882 -0.162 RESID 224 (A): H 8.787 8.787 8.225 0.562 RESID 225 (E): N 118.300 118.300 119.315 -1.015 RESID 225 (E): HA 5.308 5.308 4.450 0.858 RESID 225 (E): CA 53.299 53.299 55.638 -2.339 RESID 225 (E): H 8.541 8.541 8.245 0.296 RESID 226 (G): N 111.995 111.995 110.436 1.559 RESID 226 (G): CA 44.403 44.403 45.513 -1.110 RESID 226 (G): H 9.837 9.837 8.489 1.348 RESID 227 (G): N 106.600 106.600 106.346 0.254 RESID 227 (G): CA 44.971 44.971 43.962 1.009 RESID 227 (G): H 7.772 7.772 8.411 -0.639 RESID 228 (N): N 124.277 124.277 118.780 5.497 RESID 228 (N): HA 5.081 5.081 4.444 0.637 RESID 228 (N): CA 53.100 53.100 53.660 -0.560 RESID 228 (N): CB 38.084 38.084 38.523 -0.439 RESID 228 (N): H 8.876 8.876 8.440 0.436 RESID 229 (L): N 123.050 123.050 123.833 -0.783 RESID 229 (L): HA 4.600 4.600 4.899 -0.299 RESID 229 (L): CA 54.362 54.362 53.608 0.754 RESID 229 (L): CB 43.500 43.500 43.831 -0.331 RESID 229 (L): H 8.901 8.901 8.145 0.756 RESID 230 (I): N 123.552 123.552 123.138 0.414 RESID 230 (I): HA 4.485 4.485 4.036 0.449 RESID 230 (I): CA 60.700 60.700 61.472 -0.772 RESID 230 (I): CB 37.399 37.399 38.470 -1.071 RESID 230 (I): H 9.406 9.406 9.063 0.343 RESID 231 (C): N 124.637 124.637 126.832 -2.195 RESID 231 (C): HA 4.875 4.875 5.421 -0.546 RESID 231 (C): CA 58.359 58.359 58.356 0.003 RESID 231 (C): CB 29.434 29.434 29.145 0.288 RESID 231 (C): H 8.809 8.809 8.441 0.368 RESID 232 (C): N 125.697 125.697 125.613 0.084 RESID 232 (C): HA 4.284 4.284 4.892 -0.608 RESID 232 (C): CA 61.884 61.884 58.028 3.857 RESID 232 (C): CB 31.170 31.170 29.954 1.216 RESID 232 (C): H 8.579 8.579 8.744 -0.165 RESID 233 (D): N 123.600 123.600 124.880 -1.280 RESID 233 (D): HA 4.757 4.757 4.571 0.186 RESID 233 (D): CA 56.989 56.989 54.197 2.792 RESID 233 (D): CB 41.629 41.629 39.804 1.825 RESID 233 (D): H 8.577 8.577 8.541 0.036 RESID 234 (F): N 122.100 122.100 117.702 4.398 RESID 234 (F): HA 4.526 4.526 4.632 -0.106 RESID 234 (F): CA 59.909 59.909 58.547 1.361 RESID 234 (F): CB 41.849 41.849 39.635 2.214 RESID 234 (F): H 10.432 10.432 7.517 2.915 RESID 235 (C): N 124.300 124.300 117.836 6.464 RESID 235 (C): HA 5.156 5.156 4.833 0.323 RESID 235 (C): CA 58.045 58.045 58.267 -0.222 RESID 235 (C): CB 31.407 31.407 27.948 3.459 RESID 235 (C): H 8.476 8.476 8.139 0.337 RESID 236 (H): N 112.598 112.598 119.166 -6.568 RESID 236 (H): HA 4.983 4.983 4.178 0.805 RESID 236 (H): CA 55.398 55.398 57.032 -1.634 RESID 236 (H): CB 30.257 30.257 27.688 2.569 RESID 236 (H): H 6.699 6.699 8.266 -1.567 RESID 237 (N): N 123.600 123.600 119.265 4.335 RESID 237 (N): HA 4.801 4.801 4.834 -0.033 RESID 237 (N): CA 55.616 55.616 52.998 2.618 RESID 237 (N): H 9.097 9.097 7.870 1.226 RESID 238 (A): N 122.000 122.000 124.191 -2.191 RESID 238 (A): HA 5.409 5.409 5.285 0.124 RESID 238 (A): CA 50.364 50.364 50.290 0.074 RESID 238 (A): CB 25.070 25.070 22.066 3.004 RESID 238 (A): H 9.885 9.885 8.615 1.270 RESID 239 (F): N 116.707 116.707 121.896 -5.189 RESID 239 (F): HA 6.028 6.028 5.151 0.877 RESID 239 (F): CA 56.217 56.217 56.603 -0.386 RESID 239 (F): CB 44.664 44.664 42.835 1.829 RESID 239 (F): H 9.450 9.450 9.307 0.143 RESID 240 (C): N 126.682 126.682 124.659 2.023 RESID 240 (C): HA 5.622 5.622 4.717 0.905 RESID 240 (C): CA 57.342 57.342 57.762 -0.420 RESID 240 (C): CB 32.257 32.257 29.002 3.255 RESID 240 (C): H 11.309 11.309 9.466 1.843 RESID 241 (K): N 117.865 117.865 124.359 -6.494 RESID 241 (K): HA 3.849 3.849 3.913 -0.065 RESID 241 (K): CA 60.070 60.070 60.044 0.026 RESID 241 (K): CB 32.798 32.798 32.455 0.343 RESID 241 (K): H 8.230 8.230 8.823 -0.593 RESID 242 (K): N 117.949 117.949 118.551 -0.602 RESID 242 (K): HA 3.978 3.978 4.117 -0.139 RESID 242 (K): CA 60.370 60.370 59.013 1.357 RESID 242 (K): CB 32.316 32.316 32.093 0.223 RESID 242 (K): H 7.945 7.945 8.470 -0.525 RESID 243 (C): N 125.305 125.305 117.481 7.824 RESID 243 (C): HA 3.742 3.742 4.261 -0.519 RESID 243 (C): CA 64.827 64.827 62.650 2.177 RESID 243 (C): CB 28.241 28.241 27.366 0.875 RESID 243 (C): H 9.297 9.297 7.702 1.595 RESID 244 (I): N 119.687 119.687 121.430 -1.743 RESID 244 (I): HA 3.607 3.607 3.941 -0.334 RESID 244 (I): CA 65.950 65.950 65.833 0.117 RESID 244 (I): H 7.997 7.997 7.646 0.351 RESID 245 (L): N 120.280 120.280 121.358 -1.078 RESID 245 (L): HA 3.685 3.685 4.447 -0.762 RESID 245 (L): CA 58.235 58.235 57.608 0.627 RESID 245 (L): CB 41.958 41.958 41.885 0.073 RESID 245 (L): H 8.810 8.810 8.796 0.014 RESID 246 (R): N 116.901 116.901 117.463 -0.562 RESID 246 (R): HA 3.817 3.817 4.133 -0.316 RESID 246 (R): CA 58.980 58.980 57.849 1.131 RESID 246 (R): CB 30.600 30.600 30.022 0.578 RESID 246 (R): H 8.086 8.086 7.642 0.444 RESID 247 (N): N 111.200 111.200 116.006 -4.806 RESID 247 (N): HA 4.603 4.603 4.483 0.120 RESID 247 (N): CA 55.808 55.808 54.706 1.101 RESID 247 (N): CB 42.484 42.484 38.855 3.629 RESID 247 (N): H 7.136 7.136 8.146 -1.010 RESID 248 (L): N 118.807 118.807 117.606 1.201 RESID 248 (L): HA 4.814 4.814 4.574 0.240 RESID 248 (L): CA 55.189 55.189 55.225 -0.036 RESID 248 (L): CB 43.698 43.698 43.621 0.077 RESID 248 (L): H 8.515 8.515 7.964 0.551 RESID 249 (G): N 108.000 108.000 106.329 1.671 RESID 249 (G): CA 44.628 44.628 44.619 0.009 RESID 249 (G): H 7.955 7.955 7.619 0.336 RESID 250 (R): N 117.797 117.797 121.004 -3.207 RESID 250 (R): HA 3.843 3.843 4.349 -0.506 RESID 250 (R): CA 58.682 58.682 58.324 0.358 RESID 250 (R): CB 29.860 29.860 30.185 -0.325 RESID 250 (R): H 8.559 8.559 8.729 -0.170 RESID 251 (K): N 120.900 120.900 119.510 1.390 RESID 251 (K): HA 4.156 4.156 4.041 0.115 RESID 251 (K): CA 59.156 59.156 59.504 -0.348 RESID 251 (K): CB 31.360 31.360 31.485 -0.125 RESID 251 (K): H 8.655 8.655 8.560 0.095 RESID 252 (E): N 122.000 122.000 119.260 2.740 RESID 252 (E): HA 4.351 4.351 4.083 0.268 RESID 252 (E): CA 58.582 58.582 59.230 -0.648 RESID 252 (E): CB 28.400 28.400 29.608 -1.208 RESID 252 (E): H 7.705 7.705 8.287 -0.582 RESID 253 (L): N 117.400 117.400 120.827 -3.427 RESID 253 (L): HA 3.917 3.917 3.845 0.072 RESID 253 (L): CA 57.998 57.998 57.958 0.040 RESID 253 (L): CB 41.482 41.482 41.867 -0.385 RESID 253 (L): H 7.285 7.285 7.615 -0.330 RESID 254 (S): N 112.100 112.100 113.565 -1.465 RESID 254 (S): HA 4.107 4.107 4.146 -0.039 RESID 254 (S): CA 61.603 61.603 61.973 -0.370 RESID 254 (S): CB 62.622 62.622 63.088 -0.466 RESID 254 (S): H 8.326 8.326 8.251 0.075 RESID 255 (T): N 118.151 118.151 118.201 -0.050 RESID 255 (T): HA 4.026 4.026 4.042 -0.016 RESID 255 (T): CA 66.261 66.261 66.196 0.065 RESID 255 (T): CB 68.735 68.735 68.647 0.088 RESID 255 (T): H 7.972 7.972 7.721 0.251 RESID 256 (I): N 120.100 120.100 121.978 -1.878 RESID 256 (I): HA 3.463 3.463 3.613 -0.150 RESID 256 (I): CA 64.774 64.774 64.384 0.390 RESID 256 (I): CB 37.741 37.741 37.325 0.416 RESID 256 (I): H 7.868 7.868 8.551 -0.683 RESID 257 (M): N 114.876 114.876 117.260 -2.384 RESID 257 (M): HA 4.211 4.211 4.082 0.129 RESID 257 (M): CA 55.691 55.691 58.090 -2.400 RESID 257 (M): CB 32.000 32.000 32.845 -0.845 RESID 257 (M): H 7.606 7.606 7.319 0.287 RESID 258 (D): N 119.976 119.976 119.166 0.810 RESID 258 (D): HA 4.538 4.538 4.777 -0.239 RESID 258 (D): CA 54.912 54.912 54.110 0.802 RESID 258 (D): CB 41.500 41.500 40.270 1.230 RESID 258 (D): H 7.444 7.444 7.671 -0.227 RESID 259 (E): N 124.388 124.388 120.659 3.729 RESID 259 (E): HA 4.287 4.287 4.558 -0.271 RESID 259 (E): CA 57.571 57.571 55.320 2.251 RESID 259 (E): CB 29.542 29.542 30.282 -0.740 RESID 259 (E): H 8.559 8.559 8.116 0.443 RESID 260 (N): N 117.201 117.201 117.872 -0.671 RESID 260 (N): HA 4.742 4.742 4.416 0.326 RESID 260 (N): CA 53.743 53.743 53.939 -0.196 RESID 260 (N): CB 38.918 38.918 37.920 0.998 RESID 260 (N): H 8.673 8.673 8.507 0.166 RESID 261 (N): N 117.900 117.900 113.700 4.200 RESID 261 (N): HA 4.985 4.985 4.315 0.670 RESID 261 (N): CA 52.302 52.302 54.809 -2.507 RESID 261 (N): CB 40.614 40.614 37.618 2.996 RESID 261 (N): H 7.956 7.956 8.738 -0.782 RESID 262 (Q): N 121.500 121.500 115.404 6.096 RESID 262 (Q): HA 4.608 4.608 4.040 0.568 RESID 262 (Q): CA 55.776 55.776 54.788 0.988 RESID 262 (Q): CB 30.558 30.558 29.812 0.746 RESID 262 (Q): H 8.493 8.493 7.527 0.966 RESID 263 (W): N 128.056 128.056 123.277 4.779 RESID 263 (W): HA 4.971 4.971 4.867 0.104 RESID 263 (W): CA 58.097 58.097 57.338 0.759 RESID 263 (W): CB 30.493 30.493 29.614 0.879 RESID 263 (W): H 10.497 10.497 8.035 2.462 RESID 264 (Y): N 126.600 126.600 125.484 1.116 RESID 264 (Y): HA 4.402 4.402 4.281 0.121 RESID 264 (Y): CA 56.671 56.671 59.471 -2.800 RESID 264 (Y): CB 39.008 39.008 39.821 -0.813 RESID 264 (Y): H 7.545 7.545 8.055 -0.510 RESID 265 (C): N 124.622 124.622 114.195 10.427 RESID 265 (C): H 8.586 8.586 8.078 0.508 RESID 266 (Y): HA 4.192 4.192 4.791 -0.599 RESID 266 (Y): CA 57.715 57.715 56.785 0.930 RESID 266 (Y): CB 37.920 37.920 36.628 1.292 RESID 267 (I): N 119.504 119.504 119.684 -0.180 RESID 267 (I): HA 3.950 3.950 4.537 -0.587 RESID 267 (I): CA 61.249 61.249 60.986 0.263 RESID 267 (I): CB 35.533 35.533 38.597 -3.064 RESID 267 (I): H 9.160 9.160 7.498 1.662 RESID 268 (C): N 124.100 124.100 118.354 5.746 RESID 268 (C): HA 3.814 3.814 4.182 -0.368 RESID 268 (C): CA 65.300 65.300 61.689 3.611 RESID 268 (C): CB 29.721 29.721 27.105 2.616 RESID 268 (C): H 7.818 7.818 8.263 -0.445 RESID 269 (H): N 117.127 117.127 111.180 5.947 RESID 269 (H): HA 5.129 5.129 4.659 0.470 RESID 269 (H): CA 52.161 52.161 53.040 -0.879 RESID 269 (H): CB 31.192 31.192 28.795 2.397 RESID 269 (H): H 8.953 8.953 7.802 1.151 RESID 270 (P): HA 4.942 4.942 4.430 0.512 RESID 270 (P): CA 63.308 63.308 63.483 -0.175 RESID 270 (P): CB 32.642 32.642 31.544 1.099 RESID 271 (E): N 123.504 123.504 122.818 0.686 RESID 271 (E): HA 4.020 4.020 4.380 -0.360 RESID 271 (E): CA 61.869 61.869 57.808 4.061 RESID 271 (E): CB 27.051 27.051 28.865 -1.814 RESID 271 (E): H 8.402 8.402 8.147 0.255 RESID 272 (P): HA 4.542 4.542 4.536 0.006 RESID 272 (P): CA 65.359 65.359 63.504 1.855 RESID 272 (P): CB 32.142 32.142 31.326 0.816 RESID 273 (L): N 112.296 112.296 114.348 -2.052 RESID 273 (L): HA 4.474 4.474 4.910 -0.436 RESID 273 (L): CB 41.542 41.542 41.490 0.052 RESID 273 (L): H 8.090 8.090 7.438 0.652 RESID 274 (L): N 121.388 121.388 123.848 -2.460 RESID 274 (L): HA 4.027 4.027 3.937 0.090 RESID 274 (L): CA 59.301 59.301 59.916 -0.615 RESID 274 (L): CB 42.100 42.100 41.436 0.664 RESID 274 (L): H 7.823 7.823 8.297 -0.474 RESID 275 (D): N 118.600 118.600 118.799 -0.199 RESID 275 (D): HA 4.541 4.541 4.352 0.189 RESID 275 (D): CA 57.703 57.703 57.381 0.322 RESID 275 (D): CB 39.443 39.443 40.493 -1.050 RESID 275 (D): H 8.694 8.694 8.496 0.198 RESID 276 (L): N 123.192 123.192 120.257 2.935 RESID 276 (L): HA 4.392 4.392 4.026 0.366 RESID 276 (L): CA 57.971 57.971 57.533 0.438 RESID 276 (L): CB 42.542 42.542 42.066 0.476 RESID 276 (L): H 8.013 8.013 7.254 0.759 RESID 277 (V): N 126.898 126.898 118.309 8.589 RESID 277 (V): HA 3.855 3.855 3.685 0.170 RESID 277 (V): CA 66.663 66.663 66.459 0.204 RESID 277 (V): CB 32.058 32.058 30.801 1.257 RESID 277 (V): H 8.781 8.781 7.871 0.910 RESID 278 (T): N 117.500 117.500 116.094 1.406 RESID 278 (T): HA 4.030 4.030 3.936 0.094 RESID 278 (T): CA 66.589 66.589 66.542 0.047 RESID 278 (T): CB 68.410 68.410 67.912 0.498 RESID 278 (T): H 8.722 8.722 8.275 0.447 RESID 279 (A): N 124.700 124.700 124.749 -0.049 RESID 279 (A): HA 4.261 4.261 4.089 0.172 RESID 279 (A): CA 55.296 55.296 54.841 0.455 RESID 279 (A): CB 17.949 17.949 17.888 0.061 RESID 279 (A): H 8.239 8.239 7.705 0.534 RESID 280 (C): N 119.276 119.276 117.944 1.332 RESID 280 (C): HA 4.114 4.114 3.944 0.170 RESID 280 (C): CA 62.103 62.103 62.163 -0.060 RESID 280 (C): CB 26.496 26.496 26.598 -0.102 RESID 280 (C): H 8.128 8.128 7.756 0.372 RESID 281 (N): N 118.000 118.000 118.518 -0.518 RESID 281 (N): HA 4.560 4.560 4.592 -0.032 RESID 281 (N): CA 56.139 56.139 56.363 -0.224 RESID 281 (N): CB 36.965 36.965 38.101 -1.136 RESID 281 (N): H 8.725 8.725 7.952 0.773 RESID 282 (S): N 116.601 116.601 117.590 -0.989 RESID 282 (S): HA 4.363 4.363 4.130 0.233 RESID 282 (S): CA 61.899 61.899 61.836 0.063 RESID 282 (S): CB 62.630 62.630 63.052 -0.422 RESID 282 (S): H 8.542 8.542 7.720 0.822 RESID 283 (V): N 123.272 123.272 122.285 0.987 RESID 283 (V): HA 3.677 3.677 3.472 0.205 RESID 283 (V): CA 66.508 66.508 66.505 0.003 RESID 283 (V): CB 31.218 31.218 31.396 -0.178 RESID 283 (V): H 7.990 7.990 7.969 0.021 RESID 284 (F): N 118.594 118.594 119.210 -0.616 RESID 284 (F): HA 4.013 4.013 4.265 -0.252 RESID 284 (F): CA 63.500 63.500 60.896 2.604 RESID 284 (F): CB 38.996 38.996 38.152 0.844 RESID 284 (F): H 8.190 8.190 8.000 0.190 RESID 285 (E): N 120.905 120.905 120.455 0.450 RESID 285 (E): HA 4.205 4.205 4.003 0.202 RESID 285 (E): CA 59.214 59.214 59.584 -0.370 RESID 285 (E): CB 29.500 29.500 29.260 0.240 RESID 285 (E): H 8.699 8.699 8.918 -0.219 RESID 286 (N): N 117.997 117.997 117.861 0.136 RESID 286 (N): HA 4.595 4.595 4.654 -0.059 RESID 286 (N): CA 55.615 55.615 55.762 -0.147 RESID 286 (N): CB 38.852 38.852 38.885 -0.032 RESID 286 (N): H 8.082 8.082 7.912 0.170 RESID 287 (L): N 120.800 120.800 122.112 -1.312 RESID 287 (L): HA 4.117 4.117 4.363 -0.246 RESID 287 (L): CA 57.798 57.798 58.466 -0.668 RESID 287 (L): H 7.904 7.904 8.557 -0.653 RESID 288 (E): N 118.200 118.200 118.964 -0.764 RESID 288 (E): HA 4.079 4.079 3.915 0.164 RESID 288 (E): CA 58.997 58.997 59.960 -0.963 RESID 288 (E): CB 29.242 29.242 29.444 -0.202 RESID 288 (E): H 8.157 8.157 8.833 -0.676 RESID 289 (Q): N 117.400 117.400 118.068 -0.668 RESID 289 (Q): HA 4.174 4.174 4.079 0.095 RESID 289 (Q): CA 57.989 57.989 58.555 -0.566 RESID 289 (Q): CB 28.080 28.080 28.763 -0.683 RESID 289 (Q): H 7.869 7.869 7.634 0.235 RESID 290 (L): N 121.000 121.000 121.980 -0.980 RESID 290 (L): HA 4.173 4.173 3.865 0.308 RESID 290 (L): CA 57.138 57.138 57.886 -0.748 RESID 290 (L): CB 42.000 42.000 41.792 0.208 RESID 290 (L): H 7.968 7.968 7.765 0.203 RESID 291 (L): N 118.900 118.900 119.945 -1.045 RESID 291 (L): HA 4.241 4.241 4.013 0.228 RESID 291 (L): CA 56.360 56.360 57.504 -1.143 RESID 291 (L): CB 41.472 41.472 42.307 -0.835 RESID 291 (L): H 8.154 8.154 8.110 0.044 RESID 292 (Q): N 117.993 117.993 114.913 3.080 RESID 292 (Q): HA 4.272 4.272 4.502 -0.230 RESID 292 (Q): CA 56.632 56.632 54.793 1.839 RESID 292 (Q): CB 28.584 28.584 29.124 -0.540 RESID 292 (Q): H 7.896 7.896 7.577 0.319 RESID 293 (Q): N 118.889 118.889 120.574 -1.685 RESID 293 (Q): HA 4.269 4.269 4.456 -0.187 RESID 293 (Q): CA 56.454 56.454 55.217 1.237 RESID 293 (Q): CB 29.069 29.069 28.204 0.865 RESID 293 (Q): H 8.091 8.091 7.481 0.610 RESID 294 (N): N 118.604 118.604 121.643 -3.039 RESID 294 (N): HA 4.759 4.759 5.060 -0.301 RESID 294 (N): CA 53.221 53.221 52.682 0.539 RESID 294 (N): CB 38.733 38.733 40.201 -1.468 RESID 294 (N): H 8.273 8.273 8.411 -0.138 RESID 295 (K): N 121.685 121.685 120.164 1.521 RESID 295 (K): HA 4.360 4.360 4.771 -0.411 RESID 295 (K): CA 56.173 56.173 55.562 0.611 RESID 295 (K): CB 32.535 32.535 34.839 -2.304 RESID 295 (K): H 8.089 8.089 8.336 -0.247 N HA C CA CB H RESID 157 (M): ----- -0.295 ----- 0.343 ----- ----- RESID 158 (A): 0.612 -0.337 ----- 0.328 -1.804 -0.006 RESID 159 (D): -1.262 -0.166 ----- 0.356 -0.493 -0.076 RESID 160 (K): 1.776 -0.265 ----- ----- ----- 0.426 RESID 161 (R): -0.161 -0.101 ----- ----- ----- -0.349 RESID 162 (G): -3.718 ----- ----- 0.089 ----- -0.282 RESID 163 (D): 0.502 -0.356 ----- 1.520 ----- 0.136 RESID 164 (G): 0.093 ----- ----- 0.450 ----- 0.148 RESID 165 (L): 1.241 -0.332 ----- 0.769 -2.647 0.143 RESID 166 (H): 1.852 -0.146 ----- 1.089 -0.360 -0.058 RESID 167 (G): 0.738 ----- ----- 0.527 ----- -0.285 RESID 168 (I): 0.996 0.136 ----- 0.389 -2.816 0.075 RESID 169 (V): 2.172 0.148 ----- -0.911 2.730 0.600 RESID 170 (S): -0.627 0.408 ----- -0.034 -0.436 0.524 RESID 171 (C): 0.845 0.014 ----- -0.535 2.660 0.375 RESID 172 (T): 3.924 0.277 ----- 0.515 0.972 0.547 RESID 173 (A): 9.410 0.323 ----- 0.497 3.157 1.731 RESID 174 (C): 1.558 0.584 ----- -1.242 3.797 0.847 RESID 175 (G): 4.025 ----- ----- 0.488 ----- -0.018 RESID 176 (Q): 3.985 -0.134 ----- 1.550 -2.723 0.763 RESID 177 (Q): 0.379 0.205 ----- -0.709 -0.795 0.155 RESID 178 (V): -2.951 0.521 ----- -2.618 ----- 0.829 RESID 179 (N): -1.439 0.531 ----- -2.490 -0.768 0.537 RESID 181 (F): ----- 0.425 ----- -1.551 0.977 ----- RESID 182 (Q): -0.241 0.134 ----- -1.872 -0.030 -0.227 RESID 183 (K): -0.596 -0.564 ----- 1.840 -0.173 0.214 RESID 184 (D): -1.703 -0.309 ----- 0.101 -1.069 0.386 RESID 185 (S): -3.760 -0.008 ----- 1.639 1.695 -0.522 RESID 186 (I): -2.941 -0.218 ----- -0.775 1.088 -0.450 RESID 187 (Y): -1.702 -0.605 ----- 1.288 2.774 1.082 RESID 188 (R): -4.120 -0.205 ----- -1.536 1.132 -0.140 RESID 189 (H): -1.166 -0.328 ----- -0.163 1.311 0.721 RESID 190 (P): ----- -0.321 ----- 0.388 0.605 ----- RESID 191 (S): -4.000 0.617 ----- -1.911 1.813 0.387 RESID 192 (L): 7.242 -0.783 ----- 1.902 1.503 1.615 RESID 193 (Q): -10.633 -0.214 ----- 0.180 -1.933 0.617 RESID 194 (V): -13.544 0.082 ----- -1.071 ----- -1.653 RESID 195 (L): 0.557 0.074 ----- 3.620 0.463 0.611 RESID 196 (I): 7.113 1.514 ----- 0.992 1.413 1.942 RESID 197 (C): 6.669 -0.019 ----- 0.819 2.244 1.562 RESID 198 (K): -3.252 -0.212 ----- -1.221 0.064 -0.535 RESID 199 (N): 1.749 -0.066 ----- 0.649 0.072 -0.305 RESID 200 (C): 8.160 0.179 ----- 2.431 2.002 1.467 RESID 201 (F): 1.161 -0.242 ----- 1.906 0.610 0.945 RESID 202 (K): -2.845 -0.177 ----- -1.201 -0.782 0.370 RESID 203 (Y): -0.177 0.170 ----- -0.659 -0.252 0.336 RESID 204 (Y): 3.397 -1.168 ----- 3.109 1.086 1.149 RESID 205 (M): -4.751 0.182 ----- -3.946 -2.639 -0.727 RESID 206 (S): 3.752 -0.449 ----- 1.560 -1.707 -0.657 RESID 207 (D): -4.195 -0.244 ----- -0.417 -0.107 -1.028 RESID 208 (D): -3.526 -0.560 ----- 0.310 -1.152 0.050 RESID 209 (I): 3.447 -0.297 ----- 1.727 1.343 -0.338 RESID 210 (S): 5.405 -0.456 ----- 0.979 0.472 0.308 RESID 211 (R): -3.015 0.247 ----- -1.461 2.834 -0.177 RESID 212 (D): -1.313 -0.273 ----- -0.724 -2.611 0.012 RESID 213 (S): -0.072 0.087 ----- -0.011 -0.150 0.176 RESID 214 (D): -1.498 0.023 ----- 0.313 0.562 -0.009 RESID 215 (G): -0.040 ----- ----- -0.244 ----- -0.303 RESID 216 (M): 2.481 0.219 ----- -0.936 -3.524 0.926 RESID 217 (D): 4.383 0.099 ----- -0.076 ----- 0.699 RESID 218 (E): -8.863 -0.396 ----- 0.322 ----- 0.242 RESID 219 (Q): -1.764 -0.263 ----- 0.316 ----- -0.707 RESID 220 (C): 4.103 -1.112 ----- 0.343 2.642 -0.465 RESID 221 (R): 6.246 -0.314 ----- -3.102 ----- 0.593 RESID 222 (W): 3.720 -0.244 ----- 0.794 0.643 1.497 RESID 223 (C): 5.674 0.048 ----- 3.195 4.816 1.131 RESID 224 (A): -1.316 0.125 ----- -0.164 -0.162 0.562 RESID 225 (E): -1.015 0.858 ----- -2.339 ----- 0.296 RESID 226 (G): 1.559 ----- ----- -1.110 ----- 1.348 RESID 227 (G): 0.254 ----- ----- 1.009 ----- -0.639 RESID 228 (N): 5.497 0.637 ----- -0.560 -0.439 0.436 RESID 229 (L): -0.783 -0.299 ----- 0.754 -0.331 0.756 RESID 230 (I): 0.414 0.449 ----- -0.772 -1.071 0.343 RESID 231 (C): -2.195 -0.546 ----- 0.003 0.288 0.368 RESID 232 (C): 0.084 -0.608 ----- 3.857 1.216 -0.165 RESID 233 (D): -1.280 0.186 ----- 2.792 1.825 0.036 RESID 234 (F): 4.398 -0.106 ----- 1.361 2.214 2.915 RESID 235 (C): 6.464 0.323 ----- -0.222 3.459 0.337 RESID 236 (H): -6.568 0.805 ----- -1.634 2.569 -1.567 RESID 237 (N): 4.335 -0.033 ----- 2.618 ----- 1.226 RESID 238 (A): -2.191 0.124 ----- 0.074 3.004 1.270 RESID 239 (F): -5.189 0.877 ----- -0.386 1.829 0.143 RESID 240 (C): 2.023 0.905 ----- -0.420 3.255 1.843 RESID 241 (K): -6.494 -0.065 ----- 0.026 0.343 -0.593 RESID 242 (K): -0.602 -0.139 ----- 1.357 0.223 -0.525 RESID 243 (C): 7.824 -0.519 ----- 2.177 0.875 1.595 RESID 244 (I): -1.743 -0.334 ----- 0.117 ----- 0.351 RESID 245 (L): -1.078 -0.762 ----- 0.627 0.073 0.014 RESID 246 (R): -0.562 -0.316 ----- 1.131 0.578 0.444 RESID 247 (N): -4.806 0.120 ----- 1.101 3.629 -1.010 RESID 248 (L): 1.201 0.240 ----- -0.036 0.077 0.551 RESID 249 (G): 1.671 ----- ----- 0.009 ----- 0.336 RESID 250 (R): -3.207 -0.506 ----- 0.358 -0.325 -0.170 RESID 251 (K): 1.390 0.115 ----- -0.348 -0.125 0.095 RESID 252 (E): 2.740 0.268 ----- -0.648 -1.208 -0.582 RESID 253 (L): -3.427 0.072 ----- 0.040 -0.385 -0.330 RESID 254 (S): -1.465 -0.039 ----- -0.370 -0.466 0.075 RESID 255 (T): -0.050 -0.016 ----- 0.065 0.088 0.251 RESID 256 (I): -1.878 -0.150 ----- 0.390 0.416 -0.683 RESID 257 (M): -2.384 0.129 ----- -2.400 -0.845 0.287 RESID 258 (D): 0.810 -0.239 ----- 0.802 1.230 -0.227 RESID 259 (E): 3.729 -0.271 ----- 2.251 -0.740 0.443 RESID 260 (N): -0.671 0.326 ----- -0.196 0.998 0.166 RESID 261 (N): 4.200 0.670 ----- -2.507 2.996 -0.782 RESID 262 (Q): 6.096 0.568 ----- 0.988 0.746 0.966 RESID 263 (W): 4.779 0.104 ----- 0.759 0.879 2.462 RESID 264 (Y): 1.116 0.121 ----- -2.800 -0.813 -0.510 RESID 265 (C): 10.427 ----- ----- ----- ----- 0.508 RESID 266 (Y): ----- -0.599 ----- 0.930 1.292 ----- RESID 267 (I): -0.180 -0.587 ----- 0.263 -3.064 1.662 RESID 268 (C): 5.746 -0.368 ----- 3.611 2.616 -0.445 RESID 269 (H): 5.947 0.470 ----- -0.879 2.397 1.151 RESID 270 (P): ----- 0.512 ----- -0.175 1.099 ----- RESID 271 (E): 0.686 -0.360 ----- 4.061 -1.814 0.255 RESID 272 (P): ----- 0.006 ----- 1.855 0.816 ----- RESID 273 (L): -2.052 -0.436 ----- ----- 0.052 0.652 RESID 274 (L): -2.460 0.090 ----- -0.615 0.664 -0.474 RESID 275 (D): -0.199 0.189 ----- 0.322 -1.050 0.198 RESID 276 (L): 2.935 0.366 ----- 0.438 0.476 0.759 RESID 277 (V): 8.589 0.170 ----- 0.204 1.257 0.910 RESID 278 (T): 1.406 0.094 ----- 0.047 0.498 0.447 RESID 279 (A): -0.049 0.172 ----- 0.455 0.061 0.534 RESID 280 (C): 1.332 0.170 ----- -0.060 -0.102 0.372 RESID 281 (N): -0.518 -0.032 ----- -0.224 -1.136 0.773 RESID 282 (S): -0.989 0.233 ----- 0.063 -0.422 0.822 RESID 283 (V): 0.987 0.205 ----- 0.003 -0.178 0.021 RESID 284 (F): -0.616 -0.252 ----- 2.604 0.844 0.190 RESID 285 (E): 0.450 0.202 ----- -0.370 0.240 -0.219 RESID 286 (N): 0.136 -0.059 ----- -0.147 -0.032 0.170 RESID 287 (L): -1.312 -0.246 ----- -0.668 ----- -0.653 RESID 288 (E): -0.764 0.164 ----- -0.963 -0.202 -0.676 RESID 289 (Q): -0.668 0.095 ----- -0.566 -0.683 0.235 RESID 290 (L): -0.980 0.308 ----- -0.748 0.208 0.203 RESID 291 (L): -1.045 0.228 ----- -1.143 -0.835 0.044 RESID 292 (Q): 3.080 -0.230 ----- 1.839 -0.540 0.319 RESID 293 (Q): -1.685 -0.187 ----- 1.237 0.865 0.610 RESID 294 (N): -3.039 -0.301 ----- 0.539 -1.468 -0.138 RESID 295 (K): 1.521 -0.411 ----- 0.611 -2.304 -0.247 DATA CS_STAT_INFO N RMS: 3.793 ppm Count: 132 Average Difference: -0.438 +/- 3.782 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 146 Average Difference: -0.019 +/- 0.406 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: 1.407 ppm Count: 135 Average Difference: -0.212 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 116 Average Difference: -0.374 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 132 Average Difference: -0.285 +/- 0.732 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.711 -0.324 RESID 156 (A): CA 52.445 52.445 52.055 0.390 RESID 156 (A): CB 19.256 19.256 19.220 0.036 RESID 157 (M): HA 4.476 4.476 4.514 -0.038 RESID 157 (M): CA 55.401 55.401 55.726 -0.325 RESID 158 (A): N 124.828 124.828 122.151 2.677 RESID 158 (A): HA 4.314 4.314 4.528 -0.214 RESID 158 (A): CA 52.511 52.511 51.908 0.603 RESID 158 (A): CB 19.001 19.001 20.344 -1.343 RESID 158 (A): H 8.382 8.382 8.049 0.333 RESID 159 (D): N 119.418 119.418 121.076 -1.658 RESID 159 (D): HA 4.590 4.590 4.720 -0.130 RESID 159 (D): CA 54.136 54.136 54.761 -0.625 RESID 159 (D): CB 41.015 41.015 41.783 -0.768 RESID 159 (D): H 8.312 8.312 8.581 -0.269 RESID 160 (K): N 121.604 121.604 120.654 0.950 RESID 160 (K): HA 4.343 4.343 4.551 -0.208 RESID 160 (K): H 8.274 8.274 7.827 0.447 RESID 161 (R): N 121.611 121.611 120.710 0.901 RESID 161 (R): HA 4.327 4.327 4.495 -0.168 RESID 161 (R): H 8.430 8.430 8.980 -0.550 RESID 162 (G): N 109.606 109.606 109.068 0.538 RESID 162 (G): CA 45.047 45.047 44.493 0.554 RESID 162 (G): H 8.473 8.473 8.055 0.418 RESID 163 (D): N 120.187 120.187 120.036 0.151 RESID 163 (D): HA 4.649 4.649 4.767 -0.118 RESID 163 (D): CA 54.151 54.151 53.827 0.324 RESID 163 (D): H 8.296 8.296 8.099 0.197 RESID 164 (G): N 108.816 108.816 109.622 -0.806 RESID 164 (G): CA 45.367 45.367 45.015 0.352 RESID 164 (G): H 8.458 8.458 8.386 0.072 RESID 165 (L): N 121.195 121.195 124.513 -3.318 RESID 165 (L): HA 4.316 4.316 4.643 -0.327 RESID 165 (L): CA 55.000 55.000 54.650 0.350 RESID 165 (L): CB 41.932 41.932 42.194 -0.262 RESID 165 (L): H 8.137 8.137 8.125 0.012 RESID 166 (H): N 119.387 119.387 120.343 -0.956 RESID 166 (H): HA 4.655 4.655 4.759 -0.104 RESID 166 (H): CA 56.269 56.269 55.819 0.450 RESID 166 (H): CB 30.697 30.697 31.890 -1.193 RESID 166 (H): H 8.270 8.270 8.000 0.270 RESID 167 (G): N 109.899 109.899 112.473 -2.574 RESID 167 (G): CA 45.105 45.105 44.835 0.270 RESID 167 (G): H 8.276 8.276 8.291 -0.015 RESID 168 (I): N 119.597 119.597 120.664 -1.067 RESID 168 (I): HA 4.323 4.323 4.338 -0.015 RESID 168 (I): CA 60.600 60.600 59.550 1.050 RESID 168 (I): CB 38.950 38.950 41.691 -2.741 RESID 168 (I): H 7.962 7.962 8.155 -0.193 RESID 169 (V): N 127.578 127.578 126.160 1.418 RESID 169 (V): HA 4.280 4.280 4.105 0.175 RESID 169 (V): CA 61.317 61.317 62.297 -0.980 RESID 169 (V): CB 33.402 33.402 29.869 3.533 RESID 169 (V): H 9.011 9.011 8.493 0.518 RESID 170 (S): N 118.596 118.596 120.417 -1.821 RESID 170 (S): HA 5.140 5.140 4.748 0.392 RESID 170 (S): CA 55.985 55.985 56.375 -0.390 RESID 170 (S): CB 65.261 65.261 65.579 -0.318 RESID 170 (S): H 8.242 8.242 7.772 0.470 RESID 171 (C): N 123.783 123.783 122.698 1.085 RESID 171 (C): HA 4.181 4.181 4.219 -0.038 RESID 171 (C): CA 59.844 59.844 60.541 -0.697 RESID 171 (C): CB 31.373 31.373 28.712 2.661 RESID 171 (C): H 8.894 8.894 8.446 0.448 RESID 172 (T): N 121.703 121.703 118.132 3.571 RESID 172 (T): HA 4.386 4.386 4.119 0.267 RESID 172 (T): CA 64.667 64.667 64.182 0.485 RESID 172 (T): CB 69.498 69.498 68.566 0.932 RESID 172 (T): H 8.788 8.788 8.287 0.501 RESID 173 (A): N 131.364 131.364 121.328 10.036 RESID 173 (A): HA 4.496 4.496 4.066 0.430 RESID 173 (A): CA 54.025 54.025 53.554 0.471 RESID 173 (A): CB 22.182 22.182 18.743 3.439 RESID 173 (A): H 9.680 9.680 8.237 1.443 RESID 174 (C): N 115.498 115.498 115.161 0.337 RESID 174 (C): HA 4.968 4.968 4.466 0.502 RESID 174 (C): CA 58.094 58.094 59.950 -1.856 RESID 174 (C): CB 33.244 33.244 28.952 4.292 RESID 174 (C): H 8.470 8.470 7.847 0.623 RESID 175 (G): N 112.464 112.464 109.512 2.952 RESID 175 (G): CA 45.706 45.706 45.035 0.671 RESID 175 (G): H 7.884 7.884 7.920 -0.036 RESID 176 (Q): N 121.784 121.784 117.723 4.061 RESID 176 (Q): HA 4.376 4.376 4.488 -0.112 RESID 176 (Q): CA 56.291 56.291 54.231 2.060 RESID 176 (Q): CB 29.341 29.341 32.157 -2.816 RESID 176 (Q): H 8.723 8.723 7.928 0.795 RESID 177 (Q): N 122.900 122.900 122.644 0.256 RESID 177 (Q): HA 4.530 4.530 4.164 0.366 RESID 177 (Q): CA 56.550 56.550 57.011 -0.461 RESID 177 (Q): CB 28.460 28.460 29.181 -0.722 RESID 177 (Q): H 8.721 8.721 8.547 0.174 RESID 178 (V): N 121.000 121.000 123.107 -2.107 RESID 178 (V): HA 4.524 4.524 4.112 0.412 RESID 178 (V): CA 59.877 59.877 61.711 -1.834 RESID 178 (V): H 8.689 8.689 7.767 0.922 RESID 179 (N): N 121.392 121.392 123.864 -2.472 RESID 179 (N): HA 4.876 4.876 4.301 0.575 RESID 179 (N): CA 52.149 52.149 53.747 -1.598 RESID 179 (N): CB 37.977 37.977 38.249 -0.272 RESID 179 (N): H 8.635 8.635 8.521 0.114 RESID 181 (F): HA 4.460 4.460 4.704 -0.244 RESID 181 (F): CA 56.998 56.998 56.856 0.142 RESID 181 (F): CB 38.393 38.393 39.863 -1.470 RESID 182 (Q): N 119.300 119.300 121.745 -2.445 RESID 182 (Q): HA 4.518 4.518 4.425 0.093 RESID 182 (Q): CA 54.342 54.342 56.170 -1.828 RESID 182 (Q): CB 30.350 30.350 30.273 0.077 RESID 182 (Q): H 7.494 7.494 7.625 -0.131 RESID 183 (K): N 124.516 124.516 126.115 -1.599 RESID 183 (K): HA 3.922 3.922 4.488 -0.566 RESID 183 (K): CA 58.312 58.312 56.675 1.637 RESID 183 (K): CB 32.286 32.286 32.047 0.239 RESID 183 (K): H 8.779 8.779 8.602 0.177 RESID 184 (D): N 116.500 116.500 118.504 -2.004 RESID 184 (D): HA 4.459 4.459 4.769 -0.310 RESID 184 (D): CA 54.536 54.536 54.583 -0.047 RESID 184 (D): CB 39.971 39.971 41.489 -1.518 RESID 184 (D): H 8.556 8.556 8.265 0.291 RESID 185 (S): N 111.505 111.505 114.019 -2.514 RESID 185 (S): HA 4.695 4.695 4.678 0.017 RESID 185 (S): CA 59.747 59.747 58.635 1.112 RESID 185 (S): CB 65.198 65.198 63.820 1.378 RESID 185 (S): H 7.933 7.933 8.232 -0.299 RESID 186 (I): N 113.394 113.394 116.163 -2.769 RESID 186 (I): HA 4.886 4.886 4.870 0.016 RESID 186 (I): CA 59.579 59.579 59.735 -0.156 RESID 186 (I): CB 41.812 41.812 40.909 0.903 RESID 186 (I): H 7.105 7.105 7.305 -0.200 RESID 187 (Y): N 119.098 119.098 122.453 -3.355 RESID 187 (Y): HA 4.523 4.523 4.706 -0.183 RESID 187 (Y): CA 57.260 57.260 56.847 0.413 RESID 187 (Y): CB 43.440 43.440 42.476 0.964 RESID 187 (Y): H 8.954 8.954 8.166 0.788 RESID 188 (R): N 118.502 118.502 125.030 -6.528 RESID 188 (R): HA 4.637 4.637 5.003 -0.366 RESID 188 (R): CA 54.752 54.752 55.795 -1.043 RESID 188 (R): CB 31.251 31.251 30.488 0.763 RESID 188 (R): H 8.412 8.412 8.723 -0.311 RESID 189 (H): N 126.596 126.596 128.889 -2.293 RESID 189 (H): HA 4.592 4.592 4.873 -0.281 RESID 189 (H): CA 55.721 55.721 55.914 -0.193 RESID 189 (H): CB 32.472 32.472 30.981 1.491 RESID 189 (H): H 9.813 9.813 8.866 0.947 RESID 190 (P): HA 4.298 4.298 4.520 -0.222 RESID 190 (P): CA 65.276 65.276 64.718 0.558 RESID 190 (P): CB 32.851 32.851 31.988 0.864 RESID 191 (S): N 110.003 110.003 113.192 -3.189 RESID 191 (S): HA 4.918 4.918 4.284 0.634 RESID 191 (S): CA 59.031 59.031 61.506 -2.475 RESID 191 (S): CB 65.104 65.104 63.259 1.845 RESID 191 (S): H 8.934 8.934 8.580 0.354 RESID 192 (L): N 120.959 120.959 114.441 6.518 RESID 192 (L): HA 4.129 4.129 4.905 -0.776 RESID 192 (L): CA 55.146 55.146 53.322 1.824 RESID 192 (L): CB 43.996 43.996 42.358 1.638 RESID 192 (L): H 8.649 8.649 6.937 1.712 RESID 193 (Q): N 108.600 108.600 119.300 -10.700 RESID 193 (Q): HA 3.905 3.905 4.077 -0.172 RESID 193 (Q): CA 56.814 56.814 56.561 0.253 RESID 193 (Q): CB 25.034 25.034 27.062 -2.028 RESID 193 (Q): H 8.465 8.465 7.922 0.543 RESID 194 (V): N 105.325 105.325 118.788 -13.463 RESID 194 (V): HA 4.550 4.550 4.472 0.078 RESID 194 (V): CA 58.641 58.641 60.550 -1.909 RESID 194 (V): H 6.256 6.256 7.938 -1.682 RESID 195 (L): N 123.100 123.100 121.934 1.166 RESID 195 (L): HA 4.816 4.816 4.912 -0.096 RESID 195 (L): CA 58.182 58.182 54.694 3.488 RESID 195 (L): CB 43.570 43.570 43.805 -0.235 RESID 195 (L): H 9.154 9.154 8.537 0.617 RESID 196 (I): N 124.396 124.396 117.024 7.372 RESID 196 (I): HA 6.352 6.352 5.030 1.321 RESID 196 (I): CA 59.230 59.230 58.638 0.592 RESID 196 (I): CB 43.270 43.270 41.896 1.374 RESID 196 (I): H 9.766 9.766 8.529 1.237 RESID 197 (C): N 121.500 121.500 115.566 5.934 RESID 197 (C): HA 5.262 5.262 5.371 -0.109 RESID 197 (C): CA 56.703 56.703 56.299 0.404 RESID 197 (C): CB 33.300 33.300 31.012 2.288 RESID 197 (C): H 9.882 9.882 8.506 1.376 RESID 198 (K): N 117.995 117.995 122.511 -4.516 RESID 198 (K): HA 3.989 3.989 3.737 0.252 RESID 198 (K): CA 59.660 59.660 60.215 -0.555 RESID 198 (K): CB 32.700 32.700 32.524 0.176 RESID 198 (K): H 8.089 8.089 8.279 -0.190 RESID 199 (N): N 119.200 119.200 117.203 1.997 RESID 199 (N): HA 4.514 4.514 4.505 0.009 RESID 199 (N): CA 56.720 56.720 56.124 0.596 RESID 199 (N): CB 38.167 38.167 37.999 0.168 RESID 199 (N): H 8.356 8.356 8.569 -0.213 RESID 200 (C): N 126.600 126.600 118.684 7.916 RESID 200 (C): HA 4.181 4.181 3.918 0.263 RESID 200 (C): CA 65.495 65.495 63.562 1.933 RESID 200 (C): CB 28.182 28.182 26.221 1.961 RESID 200 (C): H 9.189 9.189 7.917 1.272 RESID 201 (F): N 121.962 121.962 120.235 1.727 RESID 201 (F): HA 3.870 3.870 3.967 -0.097 RESID 201 (F): CA 62.269 62.269 60.658 1.611 RESID 201 (F): CB 39.167 39.167 38.206 0.961 RESID 201 (F): H 8.826 8.826 7.314 1.512 RESID 202 (K): N 117.400 117.400 119.703 -2.303 RESID 202 (K): HA 3.698 3.698 3.885 -0.187 RESID 202 (K): CA 58.952 58.952 59.657 -0.705 RESID 202 (K): CB 31.542 31.542 32.340 -0.798 RESID 202 (K): H 8.512 8.512 8.307 0.205 RESID 203 (Y): N 120.400 120.400 120.520 -0.120 RESID 203 (Y): HA 4.414 4.414 4.127 0.287 RESID 203 (Y): CA 60.772 60.772 61.872 -1.100 RESID 203 (Y): CB 38.446 38.446 38.620 -0.174 RESID 203 (Y): H 8.133 8.133 7.803 0.330 RESID 204 (Y): N 121.783 121.783 117.373 4.410 RESID 204 (Y): HA 3.495 3.495 4.643 -1.148 RESID 204 (Y): CA 61.950 61.950 59.042 2.908 RESID 204 (Y): CB 38.492 38.492 37.645 0.847 RESID 204 (Y): H 8.765 8.765 7.539 1.226 RESID 205 (M): N 110.800 110.800 115.794 -4.994 RESID 205 (M): HA 4.349 4.349 4.133 0.216 RESID 205 (M): CA 53.505 53.505 58.229 -4.724 RESID 205 (M): CB 30.384 30.384 32.986 -2.602 RESID 205 (M): H 7.771 7.771 7.983 -0.212 RESID 206 (S): N 116.800 116.800 112.626 4.174 RESID 206 (S): HA 3.919 3.919 4.325 -0.406 RESID 206 (S): CA 61.621 61.621 59.608 2.013 RESID 206 (S): CB 62.611 62.611 64.028 -1.417 RESID 206 (S): H 7.581 7.581 8.287 -0.706 RESID 207 (D): N 117.400 117.400 120.806 -3.406 RESID 207 (D): HA 4.572 4.572 4.738 -0.166 RESID 207 (D): CA 53.099 53.099 53.435 -0.336 RESID 207 (D): CB 43.188 43.188 42.850 0.338 RESID 207 (D): H 7.085 7.085 7.944 -0.859 RESID 208 (D): N 119.405 119.405 123.118 -3.713 RESID 208 (D): HA 4.389 4.389 4.981 -0.592 RESID 208 (D): CA 53.900 53.900 52.898 1.002 RESID 208 (D): CB 41.349 41.349 43.800 -2.451 RESID 208 (D): H 8.439 8.439 8.485 -0.046 RESID 209 (I): N 124.698 124.698 122.919 1.779 RESID 209 (I): HA 4.000 4.000 4.116 -0.116 RESID 209 (I): CA 62.278 62.278 60.017 2.261 RESID 209 (I): CB 39.291 39.291 36.884 2.407 RESID 209 (I): H 8.128 8.128 8.513 -0.385 RESID 210 (S): N 126.703 126.703 123.064 3.639 RESID 210 (S): HA 4.365 4.365 4.161 0.204 RESID 210 (S): CA 57.769 57.769 60.816 -3.047 RESID 210 (S): CB 64.991 64.991 63.396 1.595 RESID 210 (S): H 8.815 8.815 8.858 -0.043 RESID 211 (R): N 116.885 116.885 118.334 -1.449 RESID 211 (R): HA 5.042 5.042 4.500 0.542 RESID 211 (R): CA 54.400 54.400 55.464 -1.064 RESID 211 (R): CB 34.284 34.284 31.214 3.070 RESID 211 (R): H 8.365 8.365 7.851 0.513 RESID 212 (D): N 121.982 121.982 117.244 4.738 RESID 212 (D): HA 4.615 4.615 4.338 0.277 RESID 212 (D): CA 52.222 52.222 57.159 -4.937 RESID 212 (D): CB 41.502 41.502 39.548 1.954 RESID 212 (D): H 8.706 8.706 8.575 0.131 RESID 213 (S): N 114.164 114.164 116.490 -2.326 RESID 213 (S): HA 4.212 4.212 4.193 0.019 RESID 213 (S): CA 60.840 60.840 60.859 -0.019 RESID 213 (S): CB 62.714 62.714 63.039 -0.325 RESID 213 (S): H 8.687 8.687 8.126 0.561 RESID 214 (D): N 120.899 120.899 119.620 1.279 RESID 214 (D): HA 4.825 4.825 4.728 0.097 RESID 214 (D): CA 54.211 54.211 53.251 0.960 RESID 214 (D): CB 41.558 41.558 40.084 1.474 RESID 214 (D): H 8.193 8.193 7.563 0.630 RESID 215 (G): N 108.300 108.300 108.790 -0.490 RESID 215 (G): CA 45.397 45.397 45.862 -0.465 RESID 215 (G): H 8.234 8.234 8.183 0.051 RESID 216 (M): N 120.002 120.002 117.701 2.301 RESID 216 (M): HA 4.972 4.972 4.620 0.352 RESID 216 (M): CA 53.151 53.151 54.049 -0.898 RESID 216 (M): CB 32.311 32.311 32.984 -0.673 RESID 216 (M): H 8.376 8.376 7.436 0.940 RESID 217 (D): N 127.300 127.300 122.940 4.360 RESID 217 (D): HA 4.966 4.966 4.511 0.455 RESID 217 (D): CA 55.569 55.569 55.823 -0.254 RESID 217 (D): H 9.368 9.368 8.327 1.041 RESID 218 (E): N 114.400 114.400 124.612 -10.212 RESID 218 (E): HA 4.156 4.156 4.515 -0.359 RESID 218 (E): CA 55.850 55.850 55.625 0.225 RESID 218 (E): H 8.583 8.583 8.492 0.091 RESID 219 (Q): N 115.500 115.500 117.076 -1.576 RESID 219 (Q): HA 4.311 4.311 4.523 -0.212 RESID 219 (Q): CA 55.346 55.346 55.103 0.242 RESID 219 (Q): H 7.158 7.158 7.646 -0.488 RESID 220 (C): N 122.600 122.600 117.984 4.616 RESID 220 (C): HA 4.077 4.077 5.157 -1.080 RESID 220 (C): CA 57.529 57.529 56.844 0.684 RESID 220 (C): CB 31.972 31.972 30.162 1.810 RESID 220 (C): H 8.248 8.248 8.360 -0.112 RESID 221 (R): N 130.363 130.363 125.159 5.204 RESID 221 (R): HA 4.067 4.067 4.350 -0.283 RESID 221 (R): CA 55.016 55.016 57.317 -2.301 RESID 221 (R): H 9.145 9.145 8.551 0.594 RESID 222 (W): N 124.200 124.200 120.409 3.791 RESID 222 (W): HA 4.436 4.436 4.760 -0.324 RESID 222 (W): CA 60.080 60.080 59.311 0.769 RESID 222 (W): CB 31.194 31.194 30.639 0.555 RESID 222 (W): H 9.689 9.689 8.129 1.560 RESID 223 (C): N 116.297 116.297 111.317 4.980 RESID 223 (C): HA 5.091 5.091 5.076 0.015 RESID 223 (C): CA 59.102 59.102 56.639 2.463 RESID 223 (C): CB 32.338 32.338 26.807 5.531 RESID 223 (C): H 8.822 8.822 7.830 0.992 RESID 224 (A): N 123.112 123.112 123.396 -0.284 RESID 224 (A): HA 4.406 4.406 4.290 0.116 RESID 224 (A): CA 52.851 52.851 53.483 -0.632 RESID 224 (A): CB 17.720 17.720 17.753 -0.034 RESID 224 (A): H 8.787 8.787 8.077 0.710 RESID 225 (E): N 118.300 118.300 120.618 -2.318 RESID 225 (E): HA 5.308 5.308 4.472 0.836 RESID 225 (E): CA 53.299 53.299 55.766 -2.467 RESID 225 (E): H 8.541 8.541 8.204 0.337 RESID 226 (G): N 111.995 111.995 109.691 2.304 RESID 226 (G): CA 44.403 44.403 44.397 0.006 RESID 226 (G): H 9.837 9.837 8.454 1.383 RESID 227 (G): N 106.600 106.600 107.592 -0.992 RESID 227 (G): CA 44.971 44.971 44.032 0.939 RESID 227 (G): H 7.772 7.772 8.361 -0.589 RESID 228 (N): N 124.277 124.277 119.208 5.069 RESID 228 (N): HA 5.081 5.081 4.465 0.616 RESID 228 (N): CA 53.100 53.100 53.861 -0.761 RESID 228 (N): CB 38.084 38.084 38.428 -0.344 RESID 228 (N): H 8.876 8.876 8.502 0.374 RESID 229 (L): N 123.050 123.050 122.243 0.807 RESID 229 (L): HA 4.600 4.600 4.886 -0.286 RESID 229 (L): CA 54.362 54.362 53.403 0.959 RESID 229 (L): CB 43.500 43.500 44.344 -0.844 RESID 229 (L): H 8.901 8.901 7.995 0.906 RESID 230 (I): N 123.552 123.552 123.618 -0.066 RESID 230 (I): HA 4.485 4.485 4.168 0.317 RESID 230 (I): CA 60.700 60.700 61.164 -0.464 RESID 230 (I): CB 37.399 37.399 38.380 -0.981 RESID 230 (I): H 9.406 9.406 9.304 0.102 RESID 231 (C): N 124.637 124.637 125.134 -0.497 RESID 231 (C): HA 4.875 4.875 5.647 -0.772 RESID 231 (C): CA 58.359 58.359 56.178 2.181 RESID 231 (C): CB 29.434 29.434 28.581 0.853 RESID 231 (C): H 8.809 8.809 8.396 0.413 RESID 232 (C): N 125.697 125.697 122.411 3.286 RESID 232 (C): HA 4.284 4.284 4.818 -0.534 RESID 232 (C): CA 61.884 61.884 57.929 3.955 RESID 232 (C): CB 31.170 31.170 30.014 1.156 RESID 232 (C): H 8.579 8.579 8.826 -0.247 RESID 233 (D): N 123.600 123.600 126.480 -2.880 RESID 233 (D): HA 4.757 4.757 4.708 0.049 RESID 233 (D): CA 56.989 56.989 54.328 2.661 RESID 233 (D): CB 41.629 41.629 40.195 1.434 RESID 233 (D): H 8.577 8.577 8.078 0.499 RESID 234 (F): N 122.100 122.100 117.197 4.903 RESID 234 (F): HA 4.526 4.526 4.575 -0.049 RESID 234 (F): CA 59.909 59.909 58.274 1.635 RESID 234 (F): CB 41.849 41.849 40.107 1.742 RESID 234 (F): H 10.432 10.432 7.380 3.052 RESID 235 (C): N 124.300 124.300 117.686 6.614 RESID 235 (C): HA 5.156 5.156 4.653 0.503 RESID 235 (C): CA 58.045 58.045 57.994 0.051 RESID 235 (C): CB 31.407 31.407 27.703 3.704 RESID 235 (C): H 8.476 8.476 8.022 0.454 RESID 236 (H): N 112.598 112.598 118.906 -6.308 RESID 236 (H): HA 4.983 4.983 4.160 0.823 RESID 236 (H): CA 55.398 55.398 56.777 -1.379 RESID 236 (H): CB 30.257 30.257 27.720 2.537 RESID 236 (H): H 6.699 6.699 8.069 -1.370 RESID 237 (N): N 123.600 123.600 118.209 5.391 RESID 237 (N): HA 4.801 4.801 5.257 -0.456 RESID 237 (N): CA 55.616 55.616 52.963 2.653 RESID 237 (N): H 9.097 9.097 7.955 1.142 RESID 238 (A): N 122.000 122.000 123.789 -1.789 RESID 238 (A): HA 5.409 5.409 5.417 -0.008 RESID 238 (A): CA 50.364 50.364 50.029 0.335 RESID 238 (A): CB 25.070 25.070 22.555 2.515 RESID 238 (A): H 9.885 9.885 9.481 0.404 RESID 239 (F): N 116.707 116.707 120.502 -3.795 RESID 239 (F): HA 6.028 6.028 5.126 0.902 RESID 239 (F): CA 56.217 56.217 56.815 -0.598 RESID 239 (F): CB 44.664 44.664 43.226 1.438 RESID 239 (F): H 9.450 9.450 9.143 0.307 RESID 240 (C): N 126.682 126.682 124.819 1.863 RESID 240 (C): HA 5.622 5.622 4.792 0.830 RESID 240 (C): CA 57.342 57.342 57.885 -0.543 RESID 240 (C): CB 32.257 32.257 29.160 3.097 RESID 240 (C): H 11.309 11.309 9.414 1.895 RESID 241 (K): N 117.865 117.865 123.824 -5.959 RESID 241 (K): HA 3.849 3.849 3.930 -0.081 RESID 241 (K): CA 60.070 60.070 60.175 -0.105 RESID 241 (K): CB 32.798 32.798 32.487 0.311 RESID 241 (K): H 8.230 8.230 8.826 -0.596 RESID 242 (K): N 117.949 117.949 118.502 -0.553 RESID 242 (K): HA 3.978 3.978 4.121 -0.143 RESID 242 (K): CA 60.370 60.370 58.937 1.433 RESID 242 (K): CB 32.316 32.316 31.999 0.317 RESID 242 (K): H 7.945 7.945 8.540 -0.595 RESID 243 (C): N 125.305 125.305 117.551 7.754 RESID 243 (C): HA 3.742 3.742 4.272 -0.530 RESID 243 (C): CA 64.827 64.827 62.899 1.928 RESID 243 (C): CB 28.241 28.241 27.068 1.173 RESID 243 (C): H 9.297 9.297 7.669 1.628 RESID 244 (I): N 119.687 119.687 121.503 -1.816 RESID 244 (I): HA 3.607 3.607 3.909 -0.302 RESID 244 (I): CA 65.950 65.950 65.672 0.278 RESID 244 (I): H 7.997 7.997 7.634 0.363 RESID 245 (L): N 120.280 120.280 120.635 -0.355 RESID 245 (L): HA 3.685 3.685 4.274 -0.589 RESID 245 (L): CA 58.235 58.235 57.590 0.645 RESID 245 (L): CB 41.958 41.958 42.056 -0.098 RESID 245 (L): H 8.810 8.810 8.772 0.038 RESID 246 (R): N 116.901 116.901 117.488 -0.587 RESID 246 (R): HA 3.817 3.817 4.093 -0.276 RESID 246 (R): CA 58.980 58.980 58.349 0.631 RESID 246 (R): CB 30.600 30.600 30.225 0.375 RESID 246 (R): H 8.086 8.086 7.704 0.382 RESID 247 (N): N 111.200 111.200 115.927 -4.727 RESID 247 (N): HA 4.603 4.603 4.531 0.072 RESID 247 (N): CA 55.808 55.808 54.842 0.966 RESID 247 (N): CB 42.484 42.484 39.070 3.414 RESID 247 (N): H 7.136 7.136 8.177 -1.041 RESID 248 (L): N 118.807 118.807 117.589 1.218 RESID 248 (L): HA 4.814 4.814 4.391 0.423 RESID 248 (L): CA 55.189 55.189 55.196 -0.007 RESID 248 (L): CB 43.698 43.698 43.623 0.075 RESID 248 (L): H 8.515 8.515 7.924 0.591 RESID 249 (G): N 108.000 108.000 106.094 1.906 RESID 249 (G): CA 44.628 44.628 44.606 0.022 RESID 249 (G): H 7.955 7.955 7.778 0.177 RESID 250 (R): N 117.797 117.797 121.645 -3.848 RESID 250 (R): HA 3.843 3.843 4.242 -0.399 RESID 250 (R): CA 58.682 58.682 58.183 0.499 RESID 250 (R): CB 29.860 29.860 30.319 -0.459 RESID 250 (R): H 8.559 8.559 8.615 -0.056 RESID 251 (K): N 120.900 120.900 118.876 2.024 RESID 251 (K): HA 4.156 4.156 4.028 0.128 RESID 251 (K): CA 59.156 59.156 59.730 -0.575 RESID 251 (K): CB 31.360 31.360 31.739 -0.379 RESID 251 (K): H 8.655 8.655 8.436 0.219 RESID 252 (E): N 122.000 122.000 118.939 3.061 RESID 252 (E): HA 4.351 4.351 4.109 0.242 RESID 252 (E): CA 58.582 58.582 59.300 -0.718 RESID 252 (E): CB 28.400 28.400 29.121 -0.721 RESID 252 (E): H 7.705 7.705 8.373 -0.668 RESID 253 (L): N 117.400 117.400 119.839 -2.439 RESID 253 (L): HA 3.917 3.917 3.836 0.081 RESID 253 (L): CA 57.998 57.998 57.700 0.298 RESID 253 (L): CB 41.482 41.482 41.932 -0.450 RESID 253 (L): H 7.285 7.285 7.556 -0.271 RESID 254 (S): N 112.100 112.100 114.779 -2.679 RESID 254 (S): HA 4.107 4.107 4.167 -0.060 RESID 254 (S): CA 61.603 61.603 61.590 0.013 RESID 254 (S): CB 62.622 62.622 62.937 -0.315 RESID 254 (S): H 8.326 8.326 7.925 0.401 RESID 255 (T): N 118.151 118.151 119.268 -1.117 RESID 255 (T): HA 4.026 4.026 4.066 -0.040 RESID 255 (T): CA 66.261 66.261 66.930 -0.669 RESID 255 (T): CB 68.735 68.735 68.723 0.012 RESID 255 (T): H 7.972 7.972 7.712 0.260 RESID 256 (I): N 120.100 120.100 122.521 -2.421 RESID 256 (I): HA 3.463 3.463 3.570 -0.107 RESID 256 (I): CA 64.774 64.774 64.701 0.073 RESID 256 (I): CB 37.741 37.741 37.466 0.275 RESID 256 (I): H 7.868 7.868 8.603 -0.735 RESID 257 (M): N 114.876 114.876 117.109 -2.233 RESID 257 (M): HA 4.211 4.211 4.065 0.146 RESID 257 (M): CA 55.691 55.691 58.217 -2.526 RESID 257 (M): CB 32.000 32.000 32.884 -0.884 RESID 257 (M): H 7.606 7.606 7.397 0.209 RESID 258 (D): N 119.976 119.976 118.823 1.153 RESID 258 (D): HA 4.538 4.538 4.771 -0.233 RESID 258 (D): CA 54.912 54.912 53.702 1.210 RESID 258 (D): CB 41.500 41.500 40.760 0.740 RESID 258 (D): H 7.444 7.444 7.596 -0.152 RESID 259 (E): N 124.388 124.388 122.193 2.195 RESID 259 (E): HA 4.287 4.287 4.482 -0.195 RESID 259 (E): CA 57.571 57.571 54.897 2.674 RESID 259 (E): CB 29.542 29.542 29.631 -0.089 RESID 259 (E): H 8.559 8.559 8.268 0.291 RESID 260 (N): N 117.201 117.201 118.639 -1.438 RESID 260 (N): HA 4.742 4.742 4.403 0.339 RESID 260 (N): CA 53.743 53.743 53.810 -0.067 RESID 260 (N): CB 38.918 38.918 37.283 1.635 RESID 260 (N): H 8.673 8.673 8.609 0.064 RESID 261 (N): N 117.900 117.900 113.220 4.680 RESID 261 (N): HA 4.985 4.985 4.252 0.733 RESID 261 (N): CA 52.302 52.302 54.730 -2.428 RESID 261 (N): CB 40.614 40.614 38.034 2.580 RESID 261 (N): H 7.956 7.956 8.763 -0.807 RESID 262 (Q): N 121.500 121.500 115.414 6.086 RESID 262 (Q): HA 4.608 4.608 4.050 0.558 RESID 262 (Q): CA 55.776 55.776 54.449 1.327 RESID 262 (Q): CB 30.558 30.558 29.847 0.711 RESID 262 (Q): H 8.493 8.493 7.745 0.748 RESID 263 (W): N 128.056 128.056 123.001 5.055 RESID 263 (W): HA 4.971 4.971 4.711 0.260 RESID 263 (W): CA 58.097 58.097 57.961 0.136 RESID 263 (W): CB 30.493 30.493 30.082 0.411 RESID 263 (W): H 10.497 10.497 8.216 2.281 RESID 264 (Y): N 126.600 126.600 125.290 1.310 RESID 264 (Y): HA 4.402 4.402 4.345 0.057 RESID 264 (Y): CA 56.671 56.671 58.713 -2.042 RESID 264 (Y): CB 39.008 39.008 40.376 -1.368 RESID 264 (Y): H 7.545 7.545 8.140 -0.595 RESID 265 (C): N 124.622 124.622 114.493 10.129 RESID 265 (C): H 8.586 8.586 8.406 0.180 RESID 266 (Y): HA 4.192 4.192 4.805 -0.613 RESID 266 (Y): CA 57.715 57.715 56.472 1.243 RESID 266 (Y): CB 37.920 37.920 36.587 1.333 RESID 267 (I): N 119.504 119.504 119.732 -0.228 RESID 267 (I): HA 3.950 3.950 4.704 -0.754 RESID 267 (I): CA 61.249 61.249 60.962 0.286 RESID 267 (I): CB 35.533 35.533 38.555 -3.022 RESID 267 (I): H 9.160 9.160 7.484 1.676 RESID 268 (C): N 124.100 124.100 118.345 5.755 RESID 268 (C): HA 3.814 3.814 4.158 -0.344 RESID 268 (C): CA 65.300 65.300 61.635 3.665 RESID 268 (C): CB 29.721 29.721 27.071 2.650 RESID 268 (C): H 7.818 7.818 8.236 -0.418 RESID 269 (H): N 117.127 117.127 111.214 5.913 RESID 269 (H): HA 5.129 5.129 4.653 0.476 RESID 269 (H): CA 52.161 52.161 53.043 -0.882 RESID 269 (H): CB 31.192 31.192 28.771 2.421 RESID 269 (H): H 8.953 8.953 7.794 1.159 RESID 270 (P): HA 4.942 4.942 4.447 0.495 RESID 270 (P): CA 63.308 63.308 63.479 -0.171 RESID 270 (P): CB 32.642 32.642 31.610 1.032 RESID 271 (E): N 123.504 123.504 122.918 0.586 RESID 271 (E): HA 4.020 4.020 4.365 -0.345 RESID 271 (E): CA 61.869 61.869 58.193 3.676 RESID 271 (E): CB 27.051 27.051 28.808 -1.758 RESID 271 (E): H 8.402 8.402 8.129 0.273 RESID 272 (P): HA 4.542 4.542 4.498 0.044 RESID 272 (P): CA 65.359 65.359 63.660 1.699 RESID 272 (P): CB 32.142 32.142 31.392 0.750 RESID 273 (L): N 112.296 112.296 114.331 -2.035 RESID 273 (L): HA 4.474 4.474 4.894 -0.420 RESID 273 (L): CB 41.542 41.542 41.342 0.200 RESID 273 (L): H 8.090 8.090 7.471 0.619 RESID 274 (L): N 121.388 121.388 122.582 -1.194 RESID 274 (L): HA 4.027 4.027 3.915 0.112 RESID 274 (L): CA 59.301 59.301 59.003 0.298 RESID 274 (L): CB 42.100 42.100 41.767 0.333 RESID 274 (L): H 7.823 7.823 7.884 -0.061 RESID 275 (D): N 118.600 118.600 119.065 -0.465 RESID 275 (D): HA 4.541 4.541 4.329 0.212 RESID 275 (D): CA 57.703 57.703 57.221 0.481 RESID 275 (D): CB 39.443 39.443 40.538 -1.095 RESID 275 (D): H 8.694 8.694 8.416 0.278 RESID 276 (L): N 123.192 123.192 120.680 2.512 RESID 276 (L): HA 4.392 4.392 3.948 0.444 RESID 276 (L): CA 57.971 57.971 58.106 -0.135 RESID 276 (L): CB 42.542 42.542 42.191 0.351 RESID 276 (L): H 8.013 8.013 7.384 0.629 RESID 277 (V): N 126.898 126.898 118.853 8.045 RESID 277 (V): HA 3.855 3.855 3.580 0.275 RESID 277 (V): CA 66.663 66.663 67.019 -0.356 RESID 277 (V): CB 32.058 32.058 31.452 0.606 RESID 277 (V): H 8.781 8.781 7.795 0.986 RESID 278 (T): N 117.500 117.500 116.093 1.407 RESID 278 (T): HA 4.030 4.030 3.919 0.111 RESID 278 (T): CA 66.589 66.589 66.656 -0.068 RESID 278 (T): CB 68.410 68.410 68.135 0.275 RESID 278 (T): H 8.722 8.722 8.190 0.532 RESID 279 (A): N 124.700 124.700 123.709 0.991 RESID 279 (A): HA 4.261 4.261 4.146 0.115 RESID 279 (A): CA 55.296 55.296 55.014 0.282 RESID 279 (A): CB 17.949 17.949 17.895 0.054 RESID 279 (A): H 8.239 8.239 7.878 0.361 RESID 280 (C): N 119.276 119.276 117.852 1.424 RESID 280 (C): HA 4.114 4.114 3.931 0.183 RESID 280 (C): CA 62.103 62.103 63.227 -1.124 RESID 280 (C): CB 26.496 26.496 27.488 -0.992 RESID 280 (C): H 8.128 8.128 7.795 0.333 RESID 281 (N): N 118.000 118.000 118.407 -0.407 RESID 281 (N): HA 4.560 4.560 4.561 -0.001 RESID 281 (N): CA 56.139 56.139 56.455 -0.316 RESID 281 (N): CB 36.965 36.965 37.774 -0.809 RESID 281 (N): H 8.725 8.725 8.037 0.688 RESID 282 (S): N 116.601 116.601 116.957 -0.356 RESID 282 (S): HA 4.363 4.363 4.290 0.073 RESID 282 (S): CA 61.899 61.899 61.802 0.097 RESID 282 (S): CB 62.630 62.630 62.898 -0.268 RESID 282 (S): H 8.542 8.542 7.578 0.964 RESID 283 (V): N 123.272 123.272 122.136 1.136 RESID 283 (V): HA 3.677 3.677 3.534 0.143 RESID 283 (V): CA 66.508 66.508 66.597 -0.089 RESID 283 (V): CB 31.218 31.218 31.579 -0.361 RESID 283 (V): H 7.990 7.990 8.225 -0.235 RESID 284 (F): N 118.594 118.594 119.270 -0.676 RESID 284 (F): HA 4.013 4.013 4.267 -0.254 RESID 284 (F): CA 63.500 63.500 60.857 2.643 RESID 284 (F): CB 38.996 38.996 38.645 0.351 RESID 284 (F): H 8.190 8.190 8.562 -0.372 RESID 285 (E): N 120.905 120.905 120.145 0.760 RESID 285 (E): HA 4.205 4.205 4.003 0.202 RESID 285 (E): CA 59.214 59.214 59.981 -0.767 RESID 285 (E): CB 29.500 29.500 29.583 -0.083 RESID 285 (E): H 8.699 8.699 8.903 -0.204 RESID 286 (N): N 117.997 117.997 118.076 -0.079 RESID 286 (N): HA 4.595 4.595 4.648 -0.053 RESID 286 (N): CA 55.615 55.615 55.651 -0.036 RESID 286 (N): CB 38.852 38.852 38.545 0.307 RESID 286 (N): H 8.082 8.082 8.286 -0.204 RESID 287 (L): N 120.800 120.800 122.423 -1.623 RESID 287 (L): HA 4.117 4.117 4.311 -0.194 RESID 287 (L): CA 57.798 57.798 58.365 -0.567 RESID 287 (L): H 7.904 7.904 8.344 -0.440 RESID 288 (E): N 118.200 118.200 118.881 -0.681 RESID 288 (E): HA 4.079 4.079 3.910 0.169 RESID 288 (E): CA 58.997 58.997 60.131 -1.134 RESID 288 (E): CB 29.242 29.242 29.360 -0.118 RESID 288 (E): H 8.157 8.157 8.012 0.145 RESID 289 (Q): N 117.400 117.400 118.352 -0.952 RESID 289 (Q): HA 4.174 4.174 4.092 0.082 RESID 289 (Q): CA 57.989 57.989 58.429 -0.440 RESID 289 (Q): CB 28.080 28.080 28.387 -0.307 RESID 289 (Q): H 7.869 7.869 7.624 0.245 RESID 290 (L): N 121.000 121.000 120.510 0.490 RESID 290 (L): HA 4.173 4.173 4.013 0.160 RESID 290 (L): CA 57.138 57.138 57.641 -0.503 RESID 290 (L): CB 42.000 42.000 41.595 0.405 RESID 290 (L): H 7.968 7.968 7.645 0.323 RESID 291 (L): N 118.900 118.900 116.148 2.752 RESID 291 (L): HA 4.241 4.241 4.041 0.200 RESID 291 (L): CA 56.360 56.360 57.317 -0.957 RESID 291 (L): CB 41.472 41.472 42.069 -0.597 RESID 291 (L): H 8.154 8.154 7.553 0.601 RESID 292 (Q): N 117.993 117.993 115.485 2.508 RESID 292 (Q): HA 4.272 4.272 4.253 0.019 RESID 292 (Q): CA 56.632 56.632 57.060 -0.428 RESID 292 (Q): CB 28.584 28.584 30.044 -1.460 RESID 292 (Q): H 7.896 7.896 7.473 0.423 RESID 293 (Q): N 118.889 118.889 119.584 -0.695 RESID 293 (Q): HA 4.269 4.269 4.448 -0.179 RESID 293 (Q): CA 56.454 56.454 54.902 1.552 RESID 293 (Q): CB 29.069 29.069 28.519 0.550 RESID 293 (Q): H 8.091 8.091 8.527 -0.436 RESID 294 (N): N 118.604 118.604 123.375 -4.771 RESID 294 (N): HA 4.759 4.759 4.701 0.058 RESID 294 (N): CA 53.221 53.221 53.871 -0.650 RESID 294 (N): CB 38.733 38.733 39.687 -0.954 RESID 294 (N): H 8.273 8.273 8.676 -0.403 RESID 295 (K): N 121.685 121.685 120.611 1.074 RESID 295 (K): HA 4.360 4.360 4.609 -0.249 RESID 295 (K): CA 56.173 56.173 55.792 0.381 RESID 295 (K): CB 32.535 32.535 33.731 -1.196 RESID 295 (K): H 8.089 8.089 8.306 -0.217 N HA C CA CB H RESID 157 (M): ----- -0.038 ----- -0.325 ----- ----- RESID 158 (A): 2.677 -0.214 ----- 0.603 -1.343 0.333 RESID 159 (D): -1.658 -0.130 ----- -0.625 -0.768 -0.269 RESID 160 (K): 0.950 -0.208 ----- ----- ----- 0.447 RESID 161 (R): 0.901 -0.168 ----- ----- ----- -0.550 RESID 162 (G): 0.538 ----- ----- 0.554 ----- 0.418 RESID 163 (D): 0.151 -0.118 ----- 0.324 ----- 0.197 RESID 164 (G): -0.806 ----- ----- 0.352 ----- 0.072 RESID 165 (L): -3.318 -0.327 ----- 0.350 -0.262 0.012 RESID 166 (H): -0.956 -0.104 ----- 0.450 -1.193 0.270 RESID 167 (G): -2.574 ----- ----- 0.270 ----- -0.015 RESID 168 (I): -1.067 -0.015 ----- 1.050 -2.741 -0.193 RESID 169 (V): 1.418 0.175 ----- -0.980 3.533 0.518 RESID 170 (S): -1.821 0.392 ----- -0.390 -0.318 0.470 RESID 171 (C): 1.085 -0.038 ----- -0.697 2.661 0.448 RESID 172 (T): 3.571 0.267 ----- 0.485 0.932 0.501 RESID 173 (A): 10.036 0.430 ----- 0.471 3.439 1.443 RESID 174 (C): 0.337 0.502 ----- -1.856 4.292 0.623 RESID 175 (G): 2.952 ----- ----- 0.671 ----- -0.036 RESID 176 (Q): 4.061 -0.112 ----- 2.060 -2.816 0.795 RESID 177 (Q): 0.256 0.366 ----- -0.461 -0.722 0.174 RESID 178 (V): -2.107 0.412 ----- -1.834 ----- 0.922 RESID 179 (N): -2.472 0.575 ----- -1.598 -0.272 0.114 RESID 181 (F): ----- -0.244 ----- 0.142 -1.470 ----- RESID 182 (Q): -2.445 0.093 ----- -1.828 0.077 -0.131 RESID 183 (K): -1.599 -0.566 ----- 1.637 0.239 0.177 RESID 184 (D): -2.004 -0.310 ----- -0.047 -1.518 0.291 RESID 185 (S): -2.514 0.017 ----- 1.112 1.378 -0.299 RESID 186 (I): -2.769 0.016 ----- -0.156 0.903 -0.200 RESID 187 (Y): -3.355 -0.183 ----- 0.413 0.964 0.788 RESID 188 (R): -6.528 -0.366 ----- -1.043 0.763 -0.311 RESID 189 (H): -2.293 -0.281 ----- -0.193 1.491 0.947 RESID 190 (P): ----- -0.222 ----- 0.558 0.864 ----- RESID 191 (S): -3.189 0.634 ----- -2.475 1.845 0.354 RESID 192 (L): 6.518 -0.776 ----- 1.824 1.638 1.712 RESID 193 (Q): -10.700 -0.172 ----- 0.253 -2.028 0.543 RESID 194 (V): -13.463 0.078 ----- -1.909 ----- -1.682 RESID 195 (L): 1.166 -0.096 ----- 3.488 -0.235 0.617 RESID 196 (I): 7.372 1.321 ----- 0.592 1.374 1.237 RESID 197 (C): 5.934 -0.109 ----- 0.404 2.288 1.376 RESID 198 (K): -4.516 0.252 ----- -0.555 0.176 -0.190 RESID 199 (N): 1.997 0.009 ----- 0.596 0.168 -0.213 RESID 200 (C): 7.916 0.263 ----- 1.933 1.961 1.272 RESID 201 (F): 1.727 -0.097 ----- 1.611 0.961 1.512 RESID 202 (K): -2.303 -0.187 ----- -0.705 -0.798 0.205 RESID 203 (Y): -0.120 0.287 ----- -1.100 -0.174 0.330 RESID 204 (Y): 4.410 -1.148 ----- 2.908 0.847 1.226 RESID 205 (M): -4.994 0.216 ----- -4.724 -2.602 -0.212 RESID 206 (S): 4.174 -0.406 ----- 2.013 -1.417 -0.706 RESID 207 (D): -3.406 -0.166 ----- -0.336 0.338 -0.859 RESID 208 (D): -3.713 -0.592 ----- 1.002 -2.451 -0.046 RESID 209 (I): 1.779 -0.116 ----- 2.261 2.407 -0.385 RESID 210 (S): 3.639 0.204 ----- -3.047 1.595 -0.043 RESID 211 (R): -1.449 0.542 ----- -1.064 3.070 0.513 RESID 212 (D): 4.738 0.277 ----- -4.937 1.954 0.131 RESID 213 (S): -2.326 0.019 ----- -0.019 -0.325 0.561 RESID 214 (D): 1.279 0.097 ----- 0.960 1.474 0.630 RESID 215 (G): -0.490 ----- ----- -0.465 ----- 0.051 RESID 216 (M): 2.301 0.352 ----- -0.898 -0.673 0.940 RESID 217 (D): 4.360 0.455 ----- -0.254 ----- 1.041 RESID 218 (E): -10.212 -0.359 ----- 0.225 ----- 0.091 RESID 219 (Q): -1.576 -0.212 ----- 0.242 ----- -0.488 RESID 220 (C): 4.616 -1.080 ----- 0.684 1.810 -0.112 RESID 221 (R): 5.204 -0.283 ----- -2.301 ----- 0.594 RESID 222 (W): 3.791 -0.324 ----- 0.769 0.555 1.560 RESID 223 (C): 4.980 0.015 ----- 2.463 5.531 0.992 RESID 224 (A): -0.284 0.116 ----- -0.632 -0.034 0.710 RESID 225 (E): -2.318 0.836 ----- -2.467 ----- 0.337 RESID 226 (G): 2.304 ----- ----- 0.006 ----- 1.383 RESID 227 (G): -0.992 ----- ----- 0.939 ----- -0.589 RESID 228 (N): 5.069 0.616 ----- -0.761 -0.344 0.374 RESID 229 (L): 0.807 -0.286 ----- 0.959 -0.844 0.906 RESID 230 (I): -0.066 0.317 ----- -0.464 -0.981 0.102 RESID 231 (C): -0.497 -0.772 ----- 2.181 0.853 0.413 RESID 232 (C): 3.286 -0.534 ----- 3.955 1.156 -0.247 RESID 233 (D): -2.880 0.049 ----- 2.661 1.434 0.499 RESID 234 (F): 4.903 -0.049 ----- 1.635 1.742 3.052 RESID 235 (C): 6.614 0.503 ----- 0.051 3.704 0.454 RESID 236 (H): -6.308 0.823 ----- -1.379 2.537 -1.370 RESID 237 (N): 5.391 -0.456 ----- 2.653 ----- 1.142 RESID 238 (A): -1.789 -0.008 ----- 0.335 2.515 0.404 RESID 239 (F): -3.795 0.902 ----- -0.598 1.438 0.307 RESID 240 (C): 1.863 0.830 ----- -0.543 3.097 1.895 RESID 241 (K): -5.959 -0.081 ----- -0.105 0.311 -0.596 RESID 242 (K): -0.553 -0.143 ----- 1.433 0.317 -0.595 RESID 243 (C): 7.754 -0.530 ----- 1.928 1.173 1.628 RESID 244 (I): -1.816 -0.302 ----- 0.278 ----- 0.363 RESID 245 (L): -0.355 -0.589 ----- 0.645 -0.098 0.038 RESID 246 (R): -0.587 -0.276 ----- 0.631 0.375 0.382 RESID 247 (N): -4.727 0.072 ----- 0.966 3.414 -1.041 RESID 248 (L): 1.218 0.423 ----- -0.007 0.075 0.591 RESID 249 (G): 1.906 ----- ----- 0.022 ----- 0.177 RESID 250 (R): -3.848 -0.399 ----- 0.499 -0.459 -0.056 RESID 251 (K): 2.024 0.128 ----- -0.575 -0.379 0.219 RESID 252 (E): 3.061 0.242 ----- -0.718 -0.721 -0.668 RESID 253 (L): -2.439 0.081 ----- 0.298 -0.450 -0.271 RESID 254 (S): -2.679 -0.060 ----- 0.013 -0.315 0.401 RESID 255 (T): -1.117 -0.040 ----- -0.669 0.012 0.260 RESID 256 (I): -2.421 -0.107 ----- 0.073 0.275 -0.735 RESID 257 (M): -2.233 0.146 ----- -2.526 -0.884 0.209 RESID 258 (D): 1.153 -0.233 ----- 1.210 0.740 -0.152 RESID 259 (E): 2.195 -0.195 ----- 2.674 -0.089 0.291 RESID 260 (N): -1.438 0.339 ----- -0.067 1.635 0.064 RESID 261 (N): 4.680 0.733 ----- -2.428 2.580 -0.807 RESID 262 (Q): 6.086 0.558 ----- 1.327 0.711 0.748 RESID 263 (W): 5.055 0.260 ----- 0.136 0.411 2.281 RESID 264 (Y): 1.310 0.057 ----- -2.042 -1.368 -0.595 RESID 265 (C): 10.129 ----- ----- ----- ----- 0.180 RESID 266 (Y): ----- -0.613 ----- 1.243 1.333 ----- RESID 267 (I): -0.228 -0.754 ----- 0.286 -3.022 1.676 RESID 268 (C): 5.755 -0.344 ----- 3.665 2.650 -0.418 RESID 269 (H): 5.913 0.476 ----- -0.882 2.421 1.159 RESID 270 (P): ----- 0.495 ----- -0.171 1.032 ----- RESID 271 (E): 0.586 -0.345 ----- 3.676 -1.758 0.273 RESID 272 (P): ----- 0.044 ----- 1.699 0.750 ----- RESID 273 (L): -2.035 -0.420 ----- ----- 0.200 0.619 RESID 274 (L): -1.194 0.112 ----- 0.298 0.333 -0.061 RESID 275 (D): -0.465 0.212 ----- 0.481 -1.095 0.278 RESID 276 (L): 2.512 0.444 ----- -0.135 0.351 0.629 RESID 277 (V): 8.045 0.275 ----- -0.356 0.606 0.986 RESID 278 (T): 1.407 0.111 ----- -0.068 0.275 0.532 RESID 279 (A): 0.991 0.115 ----- 0.282 0.054 0.361 RESID 280 (C): 1.424 0.183 ----- -1.124 -0.992 0.333 RESID 281 (N): -0.407 -0.001 ----- -0.316 -0.809 0.688 RESID 282 (S): -0.356 0.073 ----- 0.097 -0.268 0.964 RESID 283 (V): 1.136 0.143 ----- -0.089 -0.361 -0.235 RESID 284 (F): -0.676 -0.254 ----- 2.643 0.351 -0.372 RESID 285 (E): 0.760 0.202 ----- -0.767 -0.083 -0.204 RESID 286 (N): -0.079 -0.053 ----- -0.036 0.307 -0.204 RESID 287 (L): -1.623 -0.194 ----- -0.567 ----- -0.440 RESID 288 (E): -0.681 0.169 ----- -1.134 -0.118 0.145 RESID 289 (Q): -0.952 0.082 ----- -0.440 -0.307 0.245 RESID 290 (L): 0.490 0.160 ----- -0.503 0.405 0.323 RESID 291 (L): 2.752 0.200 ----- -0.957 -0.597 0.601 RESID 292 (Q): 2.508 0.019 ----- -0.428 -1.460 0.423 RESID 293 (Q): -0.695 -0.179 ----- 1.552 0.550 -0.436 RESID 294 (N): -4.771 0.058 ----- -0.650 -0.954 -0.403 RESID 295 (K): 1.074 -0.249 ----- 0.381 -1.196 -0.217 DATA CS_STAT_INFO N RMS: 3.844 ppm Count: 132 Average Difference: -0.401 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 146 Average Difference: -0.046 +/- 0.390 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: 1.456 ppm Count: 135 Average Difference: -0.137 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.587 ppm Count: 116 Average Difference: -0.427 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 132 Average Difference: -0.302 +/- 0.698 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.445 -0.058 RESID 156 (A): CA 52.445 52.445 52.170 0.275 RESID 156 (A): CB 19.256 19.256 19.291 -0.035 RESID 157 (M): HA 4.476 4.476 4.141 0.335 RESID 157 (M): CA 55.401 55.401 55.630 -0.229 RESID 158 (A): N 124.828 124.828 123.644 1.184 RESID 158 (A): HA 4.314 4.314 4.538 -0.224 RESID 158 (A): CA 52.511 52.511 52.399 0.112 RESID 158 (A): CB 19.001 19.001 20.163 -1.162 RESID 158 (A): H 8.382 8.382 8.290 0.092 RESID 159 (D): N 119.418 119.418 122.306 -2.888 RESID 159 (D): HA 4.590 4.590 4.665 -0.075 RESID 159 (D): CA 54.136 54.136 54.619 -0.483 RESID 159 (D): CB 41.015 41.015 41.130 -0.115 RESID 159 (D): H 8.312 8.312 8.353 -0.041 RESID 160 (K): N 121.604 121.604 119.699 1.905 RESID 160 (K): HA 4.343 4.343 4.593 -0.250 RESID 160 (K): H 8.274 8.274 8.201 0.073 RESID 161 (R): N 121.611 121.611 121.754 -0.143 RESID 161 (R): HA 4.327 4.327 4.413 -0.086 RESID 161 (R): H 8.430 8.430 8.718 -0.288 RESID 162 (G): N 109.606 109.606 113.547 -3.941 RESID 162 (G): CA 45.047 45.047 44.514 0.533 RESID 162 (G): H 8.473 8.473 8.611 -0.138 RESID 163 (D): N 120.187 120.187 119.229 0.958 RESID 163 (D): HA 4.649 4.649 4.410 0.239 RESID 163 (D): CA 54.151 54.151 55.342 -1.191 RESID 163 (D): H 8.296 8.296 8.115 0.181 RESID 164 (G): N 108.816 108.816 106.912 1.904 RESID 164 (G): CA 45.367 45.367 44.952 0.415 RESID 164 (G): H 8.458 8.458 8.423 0.035 RESID 165 (L): N 121.195 121.195 120.734 0.461 RESID 165 (L): HA 4.316 4.316 4.658 -0.342 RESID 165 (L): CA 55.000 55.000 55.068 -0.068 RESID 165 (L): CB 41.932 41.932 42.414 -0.482 RESID 165 (L): H 8.137 8.137 8.050 0.087 RESID 166 (H): N 119.387 119.387 121.964 -2.577 RESID 166 (H): HA 4.655 4.655 4.876 -0.221 RESID 166 (H): CA 56.269 56.269 55.407 0.862 RESID 166 (H): CB 30.697 30.697 32.267 -1.570 RESID 166 (H): H 8.270 8.270 8.251 0.019 RESID 167 (G): N 109.899 109.899 112.216 -2.317 RESID 167 (G): CA 45.105 45.105 44.505 0.600 RESID 167 (G): H 8.276 8.276 8.134 0.142 RESID 168 (I): N 119.597 119.597 123.073 -3.476 RESID 168 (I): HA 4.323 4.323 4.235 0.088 RESID 168 (I): CA 60.600 60.600 59.640 0.960 RESID 168 (I): CB 38.950 38.950 41.569 -2.619 RESID 168 (I): H 7.962 7.962 7.572 0.390 RESID 169 (V): N 127.578 127.578 125.308 2.270 RESID 169 (V): HA 4.280 4.280 4.003 0.277 RESID 169 (V): CA 61.317 61.317 62.330 -1.013 RESID 169 (V): CB 33.402 33.402 30.844 2.558 RESID 169 (V): H 9.011 9.011 8.378 0.633 RESID 170 (S): N 118.596 118.596 120.099 -1.503 RESID 170 (S): HA 5.140 5.140 4.634 0.506 RESID 170 (S): CA 55.985 55.985 56.442 -0.457 RESID 170 (S): CB 65.261 65.261 66.064 -0.803 RESID 170 (S): H 8.242 8.242 7.646 0.596 RESID 171 (C): N 123.783 123.783 122.729 1.054 RESID 171 (C): HA 4.181 4.181 4.167 0.014 RESID 171 (C): CA 59.844 59.844 60.231 -0.387 RESID 171 (C): CB 31.373 31.373 28.851 2.522 RESID 171 (C): H 8.894 8.894 8.562 0.332 RESID 172 (T): N 121.703 121.703 118.071 3.632 RESID 172 (T): HA 4.386 4.386 4.112 0.274 RESID 172 (T): CA 64.667 64.667 64.457 0.210 RESID 172 (T): CB 69.498 69.498 68.680 0.818 RESID 172 (T): H 8.788 8.788 8.254 0.534 RESID 173 (A): N 131.364 131.364 122.074 9.290 RESID 173 (A): HA 4.496 4.496 4.073 0.423 RESID 173 (A): CA 54.025 54.025 53.456 0.569 RESID 173 (A): CB 22.182 22.182 18.696 3.486 RESID 173 (A): H 9.680 9.680 8.148 1.532 RESID 174 (C): N 115.498 115.498 114.894 0.604 RESID 174 (C): HA 4.968 4.968 4.654 0.314 RESID 174 (C): CA 58.094 58.094 59.612 -1.518 RESID 174 (C): CB 33.244 33.244 28.482 4.762 RESID 174 (C): H 8.470 8.470 7.992 0.478 RESID 175 (G): N 112.464 112.464 109.203 3.261 RESID 175 (G): CA 45.706 45.706 45.009 0.697 RESID 175 (G): H 7.884 7.884 7.992 -0.108 RESID 176 (Q): N 121.784 121.784 118.458 3.326 RESID 176 (Q): HA 4.376 4.376 4.435 -0.059 RESID 176 (Q): CA 56.291 56.291 54.474 1.817 RESID 176 (Q): CB 29.341 29.341 31.388 -2.047 RESID 176 (Q): H 8.723 8.723 7.927 0.796 RESID 177 (Q): N 122.900 122.900 124.034 -1.134 RESID 177 (Q): HA 4.530 4.530 4.135 0.395 RESID 177 (Q): CA 56.550 56.550 56.939 -0.389 RESID 177 (Q): CB 28.460 28.460 29.279 -0.819 RESID 177 (Q): H 8.721 8.721 8.575 0.146 RESID 178 (V): N 121.000 121.000 124.183 -3.183 RESID 178 (V): HA 4.524 4.524 4.063 0.461 RESID 178 (V): CA 59.877 59.877 61.876 -1.999 RESID 178 (V): H 8.689 8.689 7.814 0.875 RESID 179 (N): N 121.392 121.392 123.771 -2.379 RESID 179 (N): HA 4.876 4.876 4.390 0.486 RESID 179 (N): CA 52.149 52.149 54.338 -2.189 RESID 179 (N): CB 37.977 37.977 39.157 -1.179 RESID 179 (N): H 8.635 8.635 8.082 0.553 RESID 181 (F): HA 4.460 4.460 4.690 -0.230 RESID 181 (F): CA 56.998 56.998 57.218 -0.220 RESID 181 (F): CB 38.393 38.393 40.186 -1.793 RESID 182 (Q): N 119.300 119.300 121.819 -2.519 RESID 182 (Q): HA 4.518 4.518 4.440 0.078 RESID 182 (Q): CA 54.342 54.342 56.910 -2.568 RESID 182 (Q): CB 30.350 30.350 30.028 0.322 RESID 182 (Q): H 7.494 7.494 8.310 -0.816 RESID 183 (K): N 124.516 124.516 124.955 -0.439 RESID 183 (K): HA 3.922 3.922 4.572 -0.650 RESID 183 (K): CA 58.312 58.312 56.185 2.127 RESID 183 (K): CB 32.286 32.286 32.682 -0.396 RESID 183 (K): H 8.779 8.779 8.512 0.267 RESID 184 (D): N 116.500 116.500 119.166 -2.666 RESID 184 (D): HA 4.459 4.459 4.866 -0.407 RESID 184 (D): CA 54.536 54.536 54.694 -0.158 RESID 184 (D): CB 39.971 39.971 41.217 -1.246 RESID 184 (D): H 8.556 8.556 8.173 0.383 RESID 185 (S): N 111.505 111.505 113.527 -2.022 RESID 185 (S): HA 4.695 4.695 4.711 -0.016 RESID 185 (S): CA 59.747 59.747 57.975 1.772 RESID 185 (S): CB 65.198 65.198 63.704 1.494 RESID 185 (S): H 7.933 7.933 8.346 -0.413 RESID 186 (I): N 113.394 113.394 116.368 -2.974 RESID 186 (I): HA 4.886 4.886 5.045 -0.159 RESID 186 (I): CA 59.579 59.579 60.691 -1.111 RESID 186 (I): CB 41.812 41.812 40.699 1.113 RESID 186 (I): H 7.105 7.105 7.517 -0.412 RESID 187 (Y): N 119.098 119.098 121.043 -1.945 RESID 187 (Y): HA 4.523 4.523 5.091 -0.568 RESID 187 (Y): CA 57.260 57.260 55.783 1.477 RESID 187 (Y): CB 43.440 43.440 40.841 2.599 RESID 187 (Y): H 8.954 8.954 7.785 1.169 RESID 188 (R): N 118.502 118.502 123.456 -4.954 RESID 188 (R): HA 4.637 4.637 4.762 -0.125 RESID 188 (R): CA 54.752 54.752 56.337 -1.585 RESID 188 (R): CB 31.251 31.251 30.003 1.248 RESID 188 (R): H 8.412 8.412 8.511 -0.099 RESID 189 (H): N 126.596 126.596 128.890 -2.294 RESID 189 (H): HA 4.592 4.592 4.897 -0.305 RESID 189 (H): CA 55.721 55.721 56.116 -0.395 RESID 189 (H): CB 32.472 32.472 31.150 1.322 RESID 189 (H): H 9.813 9.813 9.108 0.705 RESID 190 (P): HA 4.298 4.298 4.517 -0.219 RESID 190 (P): CA 65.276 65.276 64.895 0.381 RESID 190 (P): CB 32.851 32.851 32.126 0.726 RESID 191 (S): N 110.003 110.003 113.527 -3.524 RESID 191 (S): HA 4.918 4.918 4.320 0.598 RESID 191 (S): CA 59.031 59.031 60.477 -1.446 RESID 191 (S): CB 65.104 65.104 63.330 1.774 RESID 191 (S): H 8.934 8.934 8.435 0.499 RESID 192 (L): N 120.959 120.959 114.067 6.892 RESID 192 (L): HA 4.129 4.129 4.917 -0.788 RESID 192 (L): CA 55.146 55.146 53.242 1.904 RESID 192 (L): CB 43.996 43.996 42.480 1.516 RESID 192 (L): H 8.649 8.649 7.003 1.646 RESID 193 (Q): N 108.600 108.600 119.644 -11.044 RESID 193 (Q): HA 3.905 3.905 4.093 -0.188 RESID 193 (Q): CA 56.814 56.814 56.605 0.209 RESID 193 (Q): CB 25.034 25.034 27.263 -2.229 RESID 193 (Q): H 8.465 8.465 7.909 0.556 RESID 194 (V): N 105.325 105.325 118.249 -12.924 RESID 194 (V): HA 4.550 4.550 4.496 0.054 RESID 194 (V): CA 58.641 58.641 59.760 -1.119 RESID 194 (V): H 6.256 6.256 7.870 -1.614 RESID 195 (L): N 123.100 123.100 122.648 0.452 RESID 195 (L): HA 4.816 4.816 4.741 0.075 RESID 195 (L): CA 58.182 58.182 54.580 3.602 RESID 195 (L): CB 43.570 43.570 42.977 0.593 RESID 195 (L): H 9.154 9.154 8.552 0.602 RESID 196 (I): N 124.396 124.396 117.476 6.920 RESID 196 (I): HA 6.352 6.352 4.839 1.513 RESID 196 (I): CA 59.230 59.230 58.142 1.088 RESID 196 (I): CB 43.270 43.270 41.914 1.356 RESID 196 (I): H 9.766 9.766 7.846 1.920 RESID 197 (C): N 121.500 121.500 114.898 6.602 RESID 197 (C): HA 5.262 5.262 5.245 0.017 RESID 197 (C): CA 56.703 56.703 56.212 0.492 RESID 197 (C): CB 33.300 33.300 31.168 2.132 RESID 197 (C): H 9.882 9.882 8.301 1.581 RESID 198 (K): N 117.995 117.995 122.842 -4.847 RESID 198 (K): HA 3.989 3.989 4.173 -0.184 RESID 198 (K): CA 59.660 59.660 59.855 -0.195 RESID 198 (K): CB 32.700 32.700 32.235 0.465 RESID 198 (K): H 8.089 8.089 8.632 -0.543 RESID 199 (N): N 119.200 119.200 117.664 1.536 RESID 199 (N): HA 4.514 4.514 4.594 -0.080 RESID 199 (N): CA 56.720 56.720 55.983 0.737 RESID 199 (N): CB 38.167 38.167 38.159 0.008 RESID 199 (N): H 8.356 8.356 8.534 -0.178 RESID 200 (C): N 126.600 126.600 118.220 8.380 RESID 200 (C): HA 4.181 4.181 4.017 0.164 RESID 200 (C): CA 65.495 65.495 63.136 2.359 RESID 200 (C): CB 28.182 28.182 26.189 1.993 RESID 200 (C): H 9.189 9.189 7.990 1.199 RESID 201 (F): N 121.962 121.962 120.299 1.663 RESID 201 (F): HA 3.870 3.870 4.151 -0.281 RESID 201 (F): CA 62.269 62.269 60.575 1.694 RESID 201 (F): CB 39.167 39.167 38.558 0.609 RESID 201 (F): H 8.826 8.826 7.956 0.870 RESID 202 (K): N 117.400 117.400 120.650 -3.250 RESID 202 (K): HA 3.698 3.698 3.896 -0.198 RESID 202 (K): CA 58.952 58.952 60.113 -1.161 RESID 202 (K): CB 31.542 31.542 32.280 -0.738 RESID 202 (K): H 8.512 8.512 8.074 0.438 RESID 203 (Y): N 120.400 120.400 120.520 -0.120 RESID 203 (Y): HA 4.414 4.414 4.227 0.187 RESID 203 (Y): CA 60.772 60.772 61.450 -0.678 RESID 203 (Y): CB 38.446 38.446 38.744 -0.298 RESID 203 (Y): H 8.133 8.133 7.702 0.431 RESID 204 (Y): N 121.783 121.783 118.116 3.667 RESID 204 (Y): HA 3.495 3.495 4.679 -1.184 RESID 204 (Y): CA 61.950 61.950 58.957 2.993 RESID 204 (Y): CB 38.492 38.492 37.579 0.913 RESID 204 (Y): H 8.765 8.765 7.506 1.259 RESID 205 (M): N 110.800 110.800 115.891 -5.091 RESID 205 (M): HA 4.349 4.349 4.111 0.238 RESID 205 (M): CA 53.505 53.505 58.117 -4.612 RESID 205 (M): CB 30.384 30.384 33.158 -2.774 RESID 205 (M): H 7.771 7.771 8.431 -0.660 RESID 206 (S): N 116.800 116.800 113.377 3.423 RESID 206 (S): HA 3.919 3.919 4.395 -0.476 RESID 206 (S): CA 61.621 61.621 60.329 1.292 RESID 206 (S): CB 62.611 62.611 64.334 -1.723 RESID 206 (S): H 7.581 7.581 8.246 -0.665 RESID 207 (D): N 117.400 117.400 122.024 -4.624 RESID 207 (D): HA 4.572 4.572 4.766 -0.194 RESID 207 (D): CA 53.099 53.099 53.908 -0.809 RESID 207 (D): CB 43.188 43.188 43.365 -0.177 RESID 207 (D): H 7.085 7.085 8.083 -0.998 RESID 208 (D): N 119.405 119.405 122.332 -2.927 RESID 208 (D): HA 4.389 4.389 4.950 -0.561 RESID 208 (D): CA 53.900 53.900 53.548 0.352 RESID 208 (D): CB 41.349 41.349 42.790 -1.441 RESID 208 (D): H 8.439 8.439 8.430 0.009 RESID 209 (I): N 124.698 124.698 120.965 3.733 RESID 209 (I): HA 4.000 4.000 4.351 -0.351 RESID 209 (I): CA 62.278 62.278 60.127 2.151 RESID 209 (I): CB 39.291 39.291 37.720 1.571 RESID 209 (I): H 8.128 8.128 8.416 -0.288 RESID 210 (S): N 126.703 126.703 120.638 6.065 RESID 210 (S): HA 4.365 4.365 4.810 -0.445 RESID 210 (S): CA 57.769 57.769 56.903 0.866 RESID 210 (S): CB 64.991 64.991 65.385 -0.394 RESID 210 (S): H 8.815 8.815 8.634 0.181 RESID 211 (R): N 116.885 116.885 119.942 -3.057 RESID 211 (R): HA 5.042 5.042 4.723 0.319 RESID 211 (R): CA 54.400 54.400 55.973 -1.573 RESID 211 (R): CB 34.284 34.284 31.570 2.714 RESID 211 (R): H 8.365 8.365 8.461 -0.096 RESID 212 (D): N 121.982 121.982 122.873 -0.891 RESID 212 (D): HA 4.615 4.615 4.955 -0.340 RESID 212 (D): CA 52.222 52.222 53.497 -1.275 RESID 212 (D): CB 41.502 41.502 45.297 -3.795 RESID 212 (D): H 8.706 8.706 8.829 -0.123 RESID 213 (S): N 114.164 114.164 114.465 -0.301 RESID 213 (S): HA 4.212 4.212 4.019 0.193 RESID 213 (S): CA 60.840 60.840 60.950 -0.110 RESID 213 (S): CB 62.714 62.714 63.003 -0.289 RESID 213 (S): H 8.687 8.687 8.568 0.119 RESID 214 (D): N 120.899 120.899 122.504 -1.605 RESID 214 (D): HA 4.825 4.825 4.862 -0.037 RESID 214 (D): CA 54.211 54.211 53.257 0.954 RESID 214 (D): CB 41.558 41.558 41.032 0.525 RESID 214 (D): H 8.193 8.193 8.194 -0.001 RESID 215 (G): N 108.300 108.300 108.228 0.072 RESID 215 (G): CA 45.397 45.397 45.821 -0.424 RESID 215 (G): H 8.234 8.234 8.197 0.037 RESID 216 (M): N 120.002 120.002 118.343 1.659 RESID 216 (M): HA 4.972 4.972 4.820 0.152 RESID 216 (M): CA 53.151 53.151 53.333 -0.182 RESID 216 (M): CB 32.311 32.311 36.491 -4.180 RESID 216 (M): H 8.376 8.376 7.358 1.018 RESID 217 (D): N 127.300 127.300 121.430 5.870 RESID 217 (D): HA 4.966 4.966 4.799 0.167 RESID 217 (D): CA 55.569 55.569 54.434 1.135 RESID 217 (D): H 9.368 9.368 8.727 0.641 RESID 218 (E): N 114.400 114.400 122.676 -8.276 RESID 218 (E): HA 4.156 4.156 4.546 -0.390 RESID 218 (E): CA 55.850 55.850 55.533 0.317 RESID 218 (E): H 8.583 8.583 8.339 0.244 RESID 219 (Q): N 115.500 115.500 117.035 -1.535 RESID 219 (Q): HA 4.311 4.311 4.529 -0.218 RESID 219 (Q): CA 55.346 55.346 55.271 0.075 RESID 219 (Q): H 7.158 7.158 7.680 -0.522 RESID 220 (C): N 122.600 122.600 117.344 5.256 RESID 220 (C): HA 4.077 4.077 5.211 -1.134 RESID 220 (C): CA 57.529 57.529 56.520 1.009 RESID 220 (C): CB 31.972 31.972 30.062 1.910 RESID 220 (C): H 8.248 8.248 8.356 -0.108 RESID 221 (R): N 130.363 130.363 123.802 6.561 RESID 221 (R): HA 4.067 4.067 4.434 -0.367 RESID 221 (R): CA 55.016 55.016 58.128 -3.112 RESID 221 (R): H 9.145 9.145 8.566 0.579 RESID 222 (W): N 124.200 124.200 120.622 3.578 RESID 222 (W): HA 4.436 4.436 4.786 -0.350 RESID 222 (W): CA 60.080 60.080 59.263 0.817 RESID 222 (W): CB 31.194 31.194 30.513 0.681 RESID 222 (W): H 9.689 9.689 8.155 1.534 RESID 223 (C): N 116.297 116.297 111.388 4.909 RESID 223 (C): HA 5.091 5.091 4.932 0.159 RESID 223 (C): CA 59.102 59.102 56.206 2.896 RESID 223 (C): CB 32.338 32.338 27.076 5.263 RESID 223 (C): H 8.822 8.822 7.831 0.991 RESID 224 (A): N 123.112 123.112 123.635 -0.523 RESID 224 (A): HA 4.406 4.406 4.318 0.088 RESID 224 (A): CA 52.851 52.851 53.218 -0.367 RESID 224 (A): CB 17.720 17.720 17.698 0.022 RESID 224 (A): H 8.787 8.787 8.145 0.642 RESID 225 (E): N 118.300 118.300 120.930 -2.630 RESID 225 (E): HA 5.308 5.308 4.538 0.770 RESID 225 (E): CA 53.299 53.299 55.906 -2.607 RESID 225 (E): H 8.541 8.541 7.896 0.645 RESID 226 (G): N 111.995 111.995 109.962 2.033 RESID 226 (G): CA 44.403 44.403 45.096 -0.693 RESID 226 (G): H 9.837 9.837 8.581 1.256 RESID 227 (G): N 106.600 106.600 107.061 -0.461 RESID 227 (G): CA 44.971 44.971 43.996 0.975 RESID 227 (G): H 7.772 7.772 8.402 -0.630 RESID 228 (N): N 124.277 124.277 119.184 5.093 RESID 228 (N): HA 5.081 5.081 4.459 0.622 RESID 228 (N): CA 53.100 53.100 53.889 -0.789 RESID 228 (N): CB 38.084 38.084 38.377 -0.293 RESID 228 (N): H 8.876 8.876 8.532 0.344 RESID 229 (L): N 123.050 123.050 122.217 0.833 RESID 229 (L): HA 4.600 4.600 4.873 -0.273 RESID 229 (L): CA 54.362 54.362 53.370 0.992 RESID 229 (L): CB 43.500 43.500 43.431 0.070 RESID 229 (L): H 8.901 8.901 8.050 0.851 RESID 230 (I): N 123.552 123.552 123.713 -0.161 RESID 230 (I): HA 4.485 4.485 4.050 0.435 RESID 230 (I): CA 60.700 60.700 61.770 -1.070 RESID 230 (I): CB 37.399 37.399 38.015 -0.616 RESID 230 (I): H 9.406 9.406 9.273 0.133 RESID 231 (C): N 124.637 124.637 124.704 -0.067 RESID 231 (C): HA 4.875 4.875 5.552 -0.677 RESID 231 (C): CA 58.359 58.359 57.473 0.886 RESID 231 (C): CB 29.434 29.434 29.314 0.120 RESID 231 (C): H 8.809 8.809 8.282 0.527 RESID 232 (C): N 125.697 125.697 122.696 3.001 RESID 232 (C): HA 4.284 4.284 4.749 -0.465 RESID 232 (C): CA 61.884 61.884 58.105 3.779 RESID 232 (C): CB 31.170 31.170 29.524 1.646 RESID 232 (C): H 8.579 8.579 8.753 -0.174 RESID 233 (D): N 123.600 123.600 126.376 -2.776 RESID 233 (D): HA 4.757 4.757 4.566 0.191 RESID 233 (D): CA 56.989 56.989 54.235 2.754 RESID 233 (D): CB 41.629 41.629 40.019 1.611 RESID 233 (D): H 8.577 8.577 8.062 0.515 RESID 234 (F): N 122.100 122.100 117.033 5.067 RESID 234 (F): HA 4.526 4.526 4.668 -0.142 RESID 234 (F): CA 59.909 59.909 58.393 1.516 RESID 234 (F): CB 41.849 41.849 40.128 1.721 RESID 234 (F): H 10.432 10.432 7.376 3.056 RESID 235 (C): N 124.300 124.300 117.272 7.028 RESID 235 (C): HA 5.156 5.156 4.922 0.234 RESID 235 (C): CA 58.045 58.045 57.409 0.636 RESID 235 (C): CB 31.407 31.407 28.084 3.323 RESID 235 (C): H 8.476 8.476 8.131 0.345 RESID 236 (H): N 112.598 112.598 117.986 -5.388 RESID 236 (H): HA 4.983 4.983 4.116 0.867 RESID 236 (H): CA 55.398 55.398 56.936 -1.538 RESID 236 (H): CB 30.257 30.257 27.524 2.733 RESID 236 (H): H 6.699 6.699 8.274 -1.575 RESID 237 (N): N 123.600 123.600 116.944 6.656 RESID 237 (N): HA 4.801 4.801 5.338 -0.537 RESID 237 (N): CA 55.616 55.616 53.192 2.424 RESID 237 (N): H 9.097 9.097 7.839 1.258 RESID 238 (A): N 122.000 122.000 124.008 -2.008 RESID 238 (A): HA 5.409 5.409 5.338 0.071 RESID 238 (A): CA 50.364 50.364 50.026 0.338 RESID 238 (A): CB 25.070 25.070 21.994 3.076 RESID 238 (A): H 9.885 9.885 8.672 1.213 RESID 239 (F): N 116.707 116.707 121.925 -5.218 RESID 239 (F): HA 6.028 6.028 5.139 0.889 RESID 239 (F): CA 56.217 56.217 56.595 -0.378 RESID 239 (F): CB 44.664 44.664 42.870 1.794 RESID 239 (F): H 9.450 9.450 9.221 0.229 RESID 240 (C): N 126.682 126.682 124.714 1.968 RESID 240 (C): HA 5.622 5.622 4.716 0.906 RESID 240 (C): CA 57.342 57.342 57.802 -0.460 RESID 240 (C): CB 32.257 32.257 29.168 3.089 RESID 240 (C): H 11.309 11.309 9.475 1.834 RESID 241 (K): N 117.865 117.865 124.025 -6.160 RESID 241 (K): HA 3.849 3.849 3.917 -0.068 RESID 241 (K): CA 60.070 60.070 60.221 -0.151 RESID 241 (K): CB 32.798 32.798 32.475 0.323 RESID 241 (K): H 8.230 8.230 8.769 -0.539 RESID 242 (K): N 117.949 117.949 118.449 -0.500 RESID 242 (K): HA 3.978 3.978 4.125 -0.147 RESID 242 (K): CA 60.370 60.370 58.925 1.445 RESID 242 (K): CB 32.316 32.316 31.999 0.317 RESID 242 (K): H 7.945 7.945 8.521 -0.576 RESID 243 (C): N 125.305 125.305 117.614 7.691 RESID 243 (C): HA 3.742 3.742 4.272 -0.530 RESID 243 (C): CA 64.827 64.827 62.915 1.912 RESID 243 (C): CB 28.241 28.241 27.129 1.112 RESID 243 (C): H 9.297 9.297 7.613 1.684 RESID 244 (I): N 119.687 119.687 121.454 -1.767 RESID 244 (I): HA 3.607 3.607 3.986 -0.379 RESID 244 (I): CA 65.950 65.950 65.854 0.096 RESID 244 (I): H 7.997 7.997 7.657 0.340 RESID 245 (L): N 120.280 120.280 121.181 -0.901 RESID 245 (L): HA 3.685 3.685 4.466 -0.781 RESID 245 (L): CA 58.235 58.235 57.534 0.701 RESID 245 (L): CB 41.958 41.958 41.919 0.039 RESID 245 (L): H 8.810 8.810 8.781 0.029 RESID 246 (R): N 116.901 116.901 117.460 -0.559 RESID 246 (R): HA 3.817 3.817 4.162 -0.345 RESID 246 (R): CA 58.980 58.980 57.818 1.162 RESID 246 (R): CB 30.600 30.600 30.098 0.502 RESID 246 (R): H 8.086 8.086 7.573 0.513 RESID 247 (N): N 111.200 111.200 115.697 -4.497 RESID 247 (N): HA 4.603 4.603 4.531 0.072 RESID 247 (N): CA 55.808 55.808 54.726 1.082 RESID 247 (N): CB 42.484 42.484 39.055 3.429 RESID 247 (N): H 7.136 7.136 8.170 -1.034 RESID 248 (L): N 118.807 118.807 117.607 1.200 RESID 248 (L): HA 4.814 4.814 4.574 0.240 RESID 248 (L): CA 55.189 55.189 55.194 -0.005 RESID 248 (L): CB 43.698 43.698 43.565 0.133 RESID 248 (L): H 8.515 8.515 7.926 0.589 RESID 249 (G): N 108.000 108.000 106.229 1.771 RESID 249 (G): CA 44.628 44.628 44.583 0.045 RESID 249 (G): H 7.955 7.955 7.691 0.264 RESID 250 (R): N 117.797 117.797 121.371 -3.574 RESID 250 (R): HA 3.843 3.843 4.338 -0.495 RESID 250 (R): CA 58.682 58.682 58.092 0.590 RESID 250 (R): CB 29.860 29.860 30.272 -0.412 RESID 250 (R): H 8.559 8.559 8.714 -0.155 RESID 251 (K): N 120.900 120.900 119.506 1.394 RESID 251 (K): HA 4.156 4.156 4.020 0.136 RESID 251 (K): CA 59.156 59.156 59.785 -0.629 RESID 251 (K): CB 31.360 31.360 31.606 -0.246 RESID 251 (K): H 8.655 8.655 8.578 0.077 RESID 252 (E): N 122.000 122.000 119.069 2.931 RESID 252 (E): HA 4.351 4.351 4.043 0.308 RESID 252 (E): CA 58.582 58.582 59.500 -0.918 RESID 252 (E): CB 28.400 28.400 29.380 -0.980 RESID 252 (E): H 7.705 7.705 8.354 -0.649 RESID 253 (L): N 117.400 117.400 120.807 -3.407 RESID 253 (L): HA 3.917 3.917 3.798 0.119 RESID 253 (L): CA 57.998 57.998 58.072 -0.074 RESID 253 (L): CB 41.482 41.482 41.843 -0.361 RESID 253 (L): H 7.285 7.285 7.581 -0.296 RESID 254 (S): N 112.100 112.100 114.468 -2.368 RESID 254 (S): HA 4.107 4.107 4.148 -0.041 RESID 254 (S): CA 61.603 61.603 62.121 -0.518 RESID 254 (S): CB 62.622 62.622 62.975 -0.353 RESID 254 (S): H 8.326 8.326 8.216 0.110 RESID 255 (T): N 118.151 118.151 118.787 -0.636 RESID 255 (T): HA 4.026 4.026 4.104 -0.078 RESID 255 (T): CA 66.261 66.261 66.611 -0.350 RESID 255 (T): CB 68.735 68.735 68.639 0.096 RESID 255 (T): H 7.972 7.972 8.018 -0.046 RESID 256 (I): N 120.100 120.100 123.193 -3.093 RESID 256 (I): HA 3.463 3.463 3.852 -0.389 RESID 256 (I): CA 64.774 64.774 64.686 0.088 RESID 256 (I): CB 37.741 37.741 37.515 0.226 RESID 256 (I): H 7.868 7.868 8.591 -0.723 RESID 257 (M): N 114.876 114.876 116.860 -1.984 RESID 257 (M): HA 4.211 4.211 4.052 0.159 RESID 257 (M): CA 55.691 55.691 58.335 -2.644 RESID 257 (M): CB 32.000 32.000 32.943 -0.943 RESID 257 (M): H 7.606 7.606 7.356 0.250 RESID 258 (D): N 119.976 119.976 119.081 0.895 RESID 258 (D): HA 4.538 4.538 4.758 -0.220 RESID 258 (D): CA 54.912 54.912 53.885 1.027 RESID 258 (D): CB 41.500 41.500 40.361 1.139 RESID 258 (D): H 7.444 7.444 7.616 -0.172 RESID 259 (E): N 124.388 124.388 122.333 2.055 RESID 259 (E): HA 4.287 4.287 4.514 -0.227 RESID 259 (E): CA 57.571 57.571 55.407 2.164 RESID 259 (E): CB 29.542 29.542 29.747 -0.205 RESID 259 (E): H 8.559 8.559 8.214 0.345 RESID 260 (N): N 117.201 117.201 118.636 -1.435 RESID 260 (N): HA 4.742 4.742 4.439 0.303 RESID 260 (N): CA 53.743 53.743 54.178 -0.435 RESID 260 (N): CB 38.918 38.918 37.609 1.309 RESID 260 (N): H 8.673 8.673 8.773 -0.100 RESID 261 (N): N 117.900 117.900 112.503 5.397 RESID 261 (N): HA 4.985 4.985 4.281 0.704 RESID 261 (N): CA 52.302 52.302 54.677 -2.375 RESID 261 (N): CB 40.614 40.614 37.422 3.192 RESID 261 (N): H 7.956 7.956 8.731 -0.775 RESID 262 (Q): N 121.500 121.500 115.841 5.659 RESID 262 (Q): HA 4.608 4.608 4.063 0.545 RESID 262 (Q): CA 55.776 55.776 54.550 1.226 RESID 262 (Q): CB 30.558 30.558 29.699 0.859 RESID 262 (Q): H 8.493 8.493 7.741 0.752 RESID 263 (W): N 128.056 128.056 122.979 5.077 RESID 263 (W): HA 4.971 4.971 4.936 0.035 RESID 263 (W): CA 58.097 58.097 57.382 0.715 RESID 263 (W): CB 30.493 30.493 30.285 0.208 RESID 263 (W): H 10.497 10.497 7.679 2.818 RESID 264 (Y): N 126.600 126.600 125.392 1.208 RESID 264 (Y): HA 4.402 4.402 4.510 -0.108 RESID 264 (Y): CA 56.671 56.671 58.764 -2.093 RESID 264 (Y): CB 39.008 39.008 40.679 -1.671 RESID 264 (Y): H 7.545 7.545 8.010 -0.465 RESID 265 (C): N 124.622 124.622 114.403 10.219 RESID 265 (C): H 8.586 8.586 8.069 0.517 RESID 266 (Y): HA 4.192 4.192 4.799 -0.607 RESID 266 (Y): CA 57.715 57.715 56.559 1.157 RESID 266 (Y): CB 37.920 37.920 36.567 1.353 RESID 267 (I): N 119.504 119.504 119.710 -0.206 RESID 267 (I): HA 3.950 3.950 4.699 -0.749 RESID 267 (I): CA 61.249 61.249 60.969 0.280 RESID 267 (I): CB 35.533 35.533 38.565 -3.032 RESID 267 (I): H 9.160 9.160 7.487 1.673 RESID 268 (C): N 124.100 124.100 118.374 5.726 RESID 268 (C): HA 3.814 3.814 4.180 -0.366 RESID 268 (C): CA 65.300 65.300 61.671 3.629 RESID 268 (C): CB 29.721 29.721 27.105 2.616 RESID 268 (C): H 7.818 7.818 8.249 -0.431 RESID 269 (H): N 117.127 117.127 111.221 5.906 RESID 269 (H): HA 5.129 5.129 4.662 0.467 RESID 269 (H): CA 52.161 52.161 53.036 -0.875 RESID 269 (H): CB 31.192 31.192 28.804 2.388 RESID 269 (H): H 8.953 8.953 7.803 1.150 RESID 270 (P): HA 4.942 4.942 4.463 0.479 RESID 270 (P): CA 63.308 63.308 63.562 -0.254 RESID 270 (P): CB 32.642 32.642 31.510 1.132 RESID 271 (E): N 123.504 123.504 123.126 0.378 RESID 271 (E): HA 4.020 4.020 4.334 -0.314 RESID 271 (E): CA 61.869 61.869 58.246 3.623 RESID 271 (E): CB 27.051 27.051 29.004 -1.953 RESID 271 (E): H 8.402 8.402 8.083 0.319 RESID 272 (P): HA 4.542 4.542 4.525 0.017 RESID 272 (P): CA 65.359 65.359 63.550 1.810 RESID 272 (P): CB 32.142 32.142 31.492 0.650 RESID 273 (L): N 112.296 112.296 114.184 -1.888 RESID 273 (L): HA 4.474 4.474 4.904 -0.430 RESID 273 (L): CB 41.542 41.542 41.412 0.130 RESID 273 (L): H 8.090 8.090 7.427 0.663 RESID 274 (L): N 121.388 121.388 123.007 -1.619 RESID 274 (L): HA 4.027 4.027 3.911 0.116 RESID 274 (L): CA 59.301 59.301 59.364 -0.062 RESID 274 (L): CB 42.100 42.100 41.738 0.362 RESID 274 (L): H 7.823 7.823 7.995 -0.172 RESID 275 (D): N 118.600 118.600 118.435 0.165 RESID 275 (D): HA 4.541 4.541 4.322 0.219 RESID 275 (D): CA 57.703 57.703 58.002 -0.299 RESID 275 (D): CB 39.443 39.443 40.308 -0.865 RESID 275 (D): H 8.694 8.694 8.482 0.212 RESID 276 (L): N 123.192 123.192 120.429 2.763 RESID 276 (L): HA 4.392 4.392 3.951 0.441 RESID 276 (L): CA 57.971 57.971 58.212 -0.241 RESID 276 (L): CB 42.542 42.542 41.963 0.579 RESID 276 (L): H 8.013 8.013 7.361 0.652 RESID 277 (V): N 126.898 126.898 118.594 8.304 RESID 277 (V): HA 3.855 3.855 3.652 0.203 RESID 277 (V): CA 66.663 66.663 66.726 -0.063 RESID 277 (V): CB 32.058 32.058 30.811 1.247 RESID 277 (V): H 8.781 8.781 7.788 0.993 RESID 278 (T): N 117.500 117.500 116.285 1.215 RESID 278 (T): HA 4.030 4.030 3.911 0.119 RESID 278 (T): CA 66.589 66.589 67.176 -0.587 RESID 278 (T): CB 68.410 68.410 68.548 -0.138 RESID 278 (T): H 8.722 8.722 8.382 0.340 RESID 279 (A): N 124.700 124.700 123.951 0.749 RESID 279 (A): HA 4.261 4.261 4.086 0.175 RESID 279 (A): CA 55.296 55.296 54.970 0.326 RESID 279 (A): CB 17.949 17.949 18.014 -0.065 RESID 279 (A): H 8.239 8.239 7.961 0.278 RESID 280 (C): N 119.276 119.276 117.629 1.647 RESID 280 (C): HA 4.114 4.114 3.851 0.263 RESID 280 (C): CA 62.103 62.103 63.754 -1.651 RESID 280 (C): CB 26.496 26.496 27.888 -1.392 RESID 280 (C): H 8.128 8.128 7.796 0.332 RESID 281 (N): N 118.000 118.000 118.006 -0.006 RESID 281 (N): HA 4.560 4.560 4.617 -0.057 RESID 281 (N): CA 56.139 56.139 56.535 -0.396 RESID 281 (N): CB 36.965 36.965 38.115 -1.150 RESID 281 (N): H 8.725 8.725 7.928 0.797 RESID 282 (S): N 116.601 116.601 116.834 -0.233 RESID 282 (S): HA 4.363 4.363 4.226 0.137 RESID 282 (S): CA 61.899 61.899 62.234 -0.335 RESID 282 (S): CB 62.630 62.630 63.056 -0.426 RESID 282 (S): H 8.542 8.542 7.645 0.897 RESID 283 (V): N 123.272 123.272 121.517 1.755 RESID 283 (V): HA 3.677 3.677 3.599 0.078 RESID 283 (V): CA 66.508 66.508 66.442 0.066 RESID 283 (V): CB 31.218 31.218 31.066 0.152 RESID 283 (V): H 7.990 7.990 8.073 -0.083 RESID 284 (F): N 118.594 118.594 119.409 -0.815 RESID 284 (F): HA 4.013 4.013 4.332 -0.319 RESID 284 (F): CA 63.500 63.500 61.257 2.244 RESID 284 (F): CB 38.996 38.996 38.221 0.775 RESID 284 (F): H 8.190 8.190 8.075 0.115 RESID 285 (E): N 120.905 120.905 120.277 0.628 RESID 285 (E): HA 4.205 4.205 4.014 0.191 RESID 285 (E): CA 59.214 59.214 59.992 -0.778 RESID 285 (E): CB 29.500 29.500 29.370 0.130 RESID 285 (E): H 8.699 8.699 8.910 -0.211 RESID 286 (N): N 117.997 117.997 118.204 -0.207 RESID 286 (N): HA 4.595 4.595 4.664 -0.069 RESID 286 (N): CA 55.615 55.615 55.811 -0.196 RESID 286 (N): CB 38.852 38.852 38.766 0.086 RESID 286 (N): H 8.082 8.082 7.982 0.100 RESID 287 (L): N 120.800 120.800 122.493 -1.693 RESID 287 (L): HA 4.117 4.117 4.354 -0.237 RESID 287 (L): CA 57.798 57.798 58.281 -0.483 RESID 287 (L): H 7.904 7.904 8.581 -0.677 RESID 288 (E): N 118.200 118.200 118.222 -0.022 RESID 288 (E): HA 4.079 4.079 3.965 0.114 RESID 288 (E): CA 58.997 58.997 60.129 -1.132 RESID 288 (E): CB 29.242 29.242 29.153 0.089 RESID 288 (E): H 8.157 8.157 8.866 -0.709 RESID 289 (Q): N 117.400 117.400 118.338 -0.938 RESID 289 (Q): HA 4.174 4.174 4.108 0.066 RESID 289 (Q): CA 57.989 57.989 58.533 -0.544 RESID 289 (Q): CB 28.080 28.080 28.663 -0.583 RESID 289 (Q): H 7.869 7.869 7.556 0.313 RESID 290 (L): N 121.000 121.000 121.716 -0.716 RESID 290 (L): HA 4.173 4.173 3.995 0.178 RESID 290 (L): CA 57.138 57.138 57.911 -0.773 RESID 290 (L): CB 42.000 42.000 41.648 0.352 RESID 290 (L): H 7.968 7.968 7.557 0.411 RESID 291 (L): N 118.900 118.900 118.497 0.403 RESID 291 (L): HA 4.241 4.241 4.057 0.184 RESID 291 (L): CA 56.360 56.360 57.435 -1.075 RESID 291 (L): CB 41.472 41.472 42.142 -0.670 RESID 291 (L): H 8.154 8.154 7.744 0.410 RESID 292 (Q): N 117.993 117.993 116.084 1.909 RESID 292 (Q): HA 4.272 4.272 4.207 0.065 RESID 292 (Q): CA 56.632 56.632 57.355 -0.723 RESID 292 (Q): CB 28.584 28.584 29.492 -0.909 RESID 292 (Q): H 7.896 7.896 7.633 0.263 RESID 293 (Q): N 118.889 118.889 119.140 -0.251 RESID 293 (Q): HA 4.269 4.269 4.438 -0.169 RESID 293 (Q): CA 56.454 56.454 55.028 1.426 RESID 293 (Q): CB 29.069 29.069 29.410 -0.341 RESID 293 (Q): H 8.091 8.091 8.378 -0.287 RESID 294 (N): N 118.604 118.604 123.921 -5.317 RESID 294 (N): HA 4.759 4.759 4.683 0.076 RESID 294 (N): CA 53.221 53.221 53.092 0.129 RESID 294 (N): CB 38.733 38.733 39.453 -0.719 RESID 294 (N): H 8.273 8.273 8.738 -0.465 RESID 295 (K): N 121.685 121.685 119.910 1.775 RESID 295 (K): HA 4.360 4.360 4.103 0.257 RESID 295 (K): CA 56.173 56.173 56.858 -0.685 RESID 295 (K): CB 32.535 32.535 31.417 1.118 RESID 295 (K): H 8.089 8.089 8.226 -0.137 N HA C CA CB H RESID 157 (M): ----- 0.335 ----- -0.229 ----- ----- RESID 158 (A): 1.184 -0.224 ----- 0.112 -1.162 0.092 RESID 159 (D): -2.888 -0.075 ----- -0.483 -0.115 -0.041 RESID 160 (K): 1.905 -0.250 ----- ----- ----- 0.073 RESID 161 (R): -0.143 -0.086 ----- ----- ----- -0.288 RESID 162 (G): -3.941 ----- ----- 0.533 ----- -0.138 RESID 163 (D): 0.958 0.239 ----- -1.191 ----- 0.181 RESID 164 (G): 1.904 ----- ----- 0.415 ----- 0.035 RESID 165 (L): 0.461 -0.342 ----- -0.068 -0.482 0.087 RESID 166 (H): -2.577 -0.221 ----- 0.862 -1.570 0.019 RESID 167 (G): -2.317 ----- ----- 0.600 ----- 0.142 RESID 168 (I): -3.476 0.088 ----- 0.960 -2.619 0.390 RESID 169 (V): 2.270 0.277 ----- -1.013 2.558 0.633 RESID 170 (S): -1.503 0.506 ----- -0.457 -0.803 0.596 RESID 171 (C): 1.054 0.014 ----- -0.387 2.522 0.332 RESID 172 (T): 3.632 0.274 ----- 0.210 0.818 0.534 RESID 173 (A): 9.290 0.423 ----- 0.569 3.486 1.532 RESID 174 (C): 0.604 0.314 ----- -1.518 4.762 0.478 RESID 175 (G): 3.261 ----- ----- 0.697 ----- -0.108 RESID 176 (Q): 3.326 -0.059 ----- 1.817 -2.047 0.796 RESID 177 (Q): -1.134 0.395 ----- -0.389 -0.819 0.146 RESID 178 (V): -3.183 0.461 ----- -1.999 ----- 0.875 RESID 179 (N): -2.379 0.486 ----- -2.189 -1.179 0.553 RESID 181 (F): ----- -0.230 ----- -0.220 -1.793 ----- RESID 182 (Q): -2.519 0.078 ----- -2.568 0.322 -0.816 RESID 183 (K): -0.439 -0.650 ----- 2.127 -0.396 0.267 RESID 184 (D): -2.666 -0.407 ----- -0.158 -1.246 0.383 RESID 185 (S): -2.022 -0.016 ----- 1.772 1.494 -0.413 RESID 186 (I): -2.974 -0.159 ----- -1.111 1.113 -0.412 RESID 187 (Y): -1.945 -0.568 ----- 1.477 2.599 1.169 RESID 188 (R): -4.954 -0.125 ----- -1.585 1.248 -0.099 RESID 189 (H): -2.294 -0.305 ----- -0.395 1.322 0.705 RESID 190 (P): ----- -0.219 ----- 0.381 0.726 ----- RESID 191 (S): -3.524 0.598 ----- -1.446 1.774 0.499 RESID 192 (L): 6.892 -0.788 ----- 1.904 1.516 1.646 RESID 193 (Q): -11.044 -0.188 ----- 0.209 -2.229 0.556 RESID 194 (V): -12.924 0.054 ----- -1.119 ----- -1.614 RESID 195 (L): 0.452 0.075 ----- 3.602 0.593 0.602 RESID 196 (I): 6.920 1.513 ----- 1.088 1.356 1.920 RESID 197 (C): 6.602 0.017 ----- 0.492 2.132 1.581 RESID 198 (K): -4.847 -0.184 ----- -0.195 0.465 -0.543 RESID 199 (N): 1.536 -0.080 ----- 0.737 0.008 -0.178 RESID 200 (C): 8.380 0.164 ----- 2.359 1.993 1.199 RESID 201 (F): 1.663 -0.281 ----- 1.694 0.609 0.870 RESID 202 (K): -3.250 -0.198 ----- -1.161 -0.738 0.438 RESID 203 (Y): -0.120 0.187 ----- -0.678 -0.298 0.431 RESID 204 (Y): 3.667 -1.184 ----- 2.993 0.913 1.259 RESID 205 (M): -5.091 0.238 ----- -4.612 -2.774 -0.660 RESID 206 (S): 3.423 -0.476 ----- 1.292 -1.723 -0.665 RESID 207 (D): -4.624 -0.194 ----- -0.809 -0.177 -0.998 RESID 208 (D): -2.927 -0.561 ----- 0.352 -1.441 0.009 RESID 209 (I): 3.733 -0.351 ----- 2.151 1.571 -0.288 RESID 210 (S): 6.065 -0.445 ----- 0.866 -0.394 0.181 RESID 211 (R): -3.057 0.319 ----- -1.573 2.714 -0.096 RESID 212 (D): -0.891 -0.340 ----- -1.275 -3.795 -0.123 RESID 213 (S): -0.301 0.193 ----- -0.110 -0.289 0.119 RESID 214 (D): -1.605 -0.037 ----- 0.954 0.525 -0.001 RESID 215 (G): 0.072 ----- ----- -0.424 ----- 0.037 RESID 216 (M): 1.659 0.152 ----- -0.182 -4.180 1.018 RESID 217 (D): 5.870 0.167 ----- 1.135 ----- 0.641 RESID 218 (E): -8.276 -0.390 ----- 0.317 ----- 0.244 RESID 219 (Q): -1.535 -0.218 ----- 0.075 ----- -0.522 RESID 220 (C): 5.256 -1.134 ----- 1.009 1.910 -0.108 RESID 221 (R): 6.561 -0.367 ----- -3.112 ----- 0.579 RESID 222 (W): 3.578 -0.350 ----- 0.817 0.681 1.534 RESID 223 (C): 4.909 0.159 ----- 2.896 5.263 0.991 RESID 224 (A): -0.523 0.088 ----- -0.367 0.022 0.642 RESID 225 (E): -2.630 0.770 ----- -2.607 ----- 0.645 RESID 226 (G): 2.033 ----- ----- -0.693 ----- 1.256 RESID 227 (G): -0.461 ----- ----- 0.975 ----- -0.630 RESID 228 (N): 5.093 0.622 ----- -0.789 -0.293 0.344 RESID 229 (L): 0.833 -0.273 ----- 0.992 0.070 0.851 RESID 230 (I): -0.161 0.435 ----- -1.070 -0.616 0.133 RESID 231 (C): -0.067 -0.677 ----- 0.886 0.120 0.527 RESID 232 (C): 3.001 -0.465 ----- 3.779 1.646 -0.174 RESID 233 (D): -2.776 0.191 ----- 2.754 1.611 0.515 RESID 234 (F): 5.067 -0.142 ----- 1.516 1.721 3.056 RESID 235 (C): 7.028 0.234 ----- 0.636 3.323 0.345 RESID 236 (H): -5.388 0.867 ----- -1.538 2.733 -1.575 RESID 237 (N): 6.656 -0.537 ----- 2.424 ----- 1.258 RESID 238 (A): -2.008 0.071 ----- 0.338 3.076 1.213 RESID 239 (F): -5.218 0.889 ----- -0.378 1.794 0.229 RESID 240 (C): 1.968 0.906 ----- -0.460 3.089 1.834 RESID 241 (K): -6.160 -0.068 ----- -0.151 0.323 -0.539 RESID 242 (K): -0.500 -0.147 ----- 1.445 0.317 -0.576 RESID 243 (C): 7.691 -0.530 ----- 1.912 1.112 1.684 RESID 244 (I): -1.767 -0.379 ----- 0.096 ----- 0.340 RESID 245 (L): -0.901 -0.781 ----- 0.701 0.039 0.029 RESID 246 (R): -0.559 -0.345 ----- 1.162 0.502 0.513 RESID 247 (N): -4.497 0.072 ----- 1.082 3.429 -1.034 RESID 248 (L): 1.200 0.240 ----- -0.005 0.133 0.589 RESID 249 (G): 1.771 ----- ----- 0.045 ----- 0.264 RESID 250 (R): -3.574 -0.495 ----- 0.590 -0.412 -0.155 RESID 251 (K): 1.394 0.136 ----- -0.629 -0.246 0.077 RESID 252 (E): 2.931 0.308 ----- -0.918 -0.980 -0.649 RESID 253 (L): -3.407 0.119 ----- -0.074 -0.361 -0.296 RESID 254 (S): -2.368 -0.041 ----- -0.518 -0.353 0.110 RESID 255 (T): -0.636 -0.078 ----- -0.350 0.096 -0.046 RESID 256 (I): -3.093 -0.389 ----- 0.088 0.226 -0.723 RESID 257 (M): -1.984 0.159 ----- -2.644 -0.943 0.250 RESID 258 (D): 0.895 -0.220 ----- 1.027 1.139 -0.172 RESID 259 (E): 2.055 -0.227 ----- 2.164 -0.205 0.345 RESID 260 (N): -1.435 0.303 ----- -0.435 1.309 -0.100 RESID 261 (N): 5.397 0.704 ----- -2.375 3.192 -0.775 RESID 262 (Q): 5.659 0.545 ----- 1.226 0.859 0.752 RESID 263 (W): 5.077 0.035 ----- 0.715 0.208 2.818 RESID 264 (Y): 1.208 -0.108 ----- -2.093 -1.671 -0.465 RESID 265 (C): 10.219 ----- ----- ----- ----- 0.517 RESID 266 (Y): ----- -0.607 ----- 1.157 1.353 ----- RESID 267 (I): -0.206 -0.749 ----- 0.280 -3.032 1.673 RESID 268 (C): 5.726 -0.366 ----- 3.629 2.616 -0.431 RESID 269 (H): 5.906 0.467 ----- -0.875 2.388 1.150 RESID 270 (P): ----- 0.479 ----- -0.254 1.132 ----- RESID 271 (E): 0.378 -0.314 ----- 3.623 -1.953 0.319 RESID 272 (P): ----- 0.017 ----- 1.810 0.650 ----- RESID 273 (L): -1.888 -0.430 ----- ----- 0.130 0.663 RESID 274 (L): -1.619 0.116 ----- -0.062 0.362 -0.172 RESID 275 (D): 0.165 0.219 ----- -0.299 -0.865 0.212 RESID 276 (L): 2.763 0.441 ----- -0.241 0.579 0.652 RESID 277 (V): 8.304 0.203 ----- -0.063 1.247 0.993 RESID 278 (T): 1.215 0.119 ----- -0.587 -0.138 0.340 RESID 279 (A): 0.749 0.175 ----- 0.326 -0.065 0.278 RESID 280 (C): 1.647 0.263 ----- -1.651 -1.392 0.332 RESID 281 (N): -0.006 -0.057 ----- -0.396 -1.150 0.797 RESID 282 (S): -0.233 0.137 ----- -0.335 -0.426 0.897 RESID 283 (V): 1.755 0.078 ----- 0.066 0.152 -0.083 RESID 284 (F): -0.815 -0.319 ----- 2.244 0.775 0.115 RESID 285 (E): 0.628 0.191 ----- -0.778 0.130 -0.211 RESID 286 (N): -0.207 -0.069 ----- -0.196 0.086 0.100 RESID 287 (L): -1.693 -0.237 ----- -0.483 ----- -0.677 RESID 288 (E): -0.022 0.114 ----- -1.132 0.089 -0.709 RESID 289 (Q): -0.938 0.066 ----- -0.544 -0.583 0.313 RESID 290 (L): -0.716 0.178 ----- -0.773 0.352 0.411 RESID 291 (L): 0.403 0.184 ----- -1.075 -0.670 0.410 RESID 292 (Q): 1.909 0.065 ----- -0.723 -0.909 0.263 RESID 293 (Q): -0.251 -0.169 ----- 1.426 -0.341 -0.287 RESID 294 (N): -5.317 0.076 ----- 0.129 -0.719 -0.465 RESID 295 (K): 1.775 0.257 ----- -0.685 1.118 -0.137 DATA CS_STAT_INFO N RMS: 3.886 ppm Count: 132 Average Difference: -0.350 +/- 3.885 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 146 Average Difference: -0.029 +/- 0.407 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: 1.406 ppm Count: 135 Average Difference: -0.141 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.653 ppm Count: 116 Average Difference: -0.359 +/- 1.621 ppm DATA CS_STAT_INFO HN RMS: 0.789 ppm Count: 132 Average Difference: -0.290 +/- 0.736 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.941 -0.554 RESID 156 (A): CA 52.445 52.445 52.165 0.280 RESID 156 (A): CB 19.256 19.256 19.268 -0.012 RESID 157 (M): HA 4.476 4.476 4.850 -0.374 RESID 157 (M): CA 55.401 55.401 56.544 -1.143 RESID 158 (A): N 124.828 124.828 123.291 1.537 RESID 158 (A): HA 4.314 4.314 4.904 -0.590 RESID 158 (A): CA 52.511 52.511 51.843 0.668 RESID 158 (A): CB 19.001 19.001 20.677 -1.676 RESID 158 (A): H 8.382 8.382 8.286 0.096 RESID 159 (D): N 119.418 119.418 121.382 -1.964 RESID 159 (D): HA 4.590 4.590 4.818 -0.228 RESID 159 (D): CA 54.136 54.136 53.757 0.379 RESID 159 (D): CB 41.015 41.015 42.503 -1.488 RESID 159 (D): H 8.312 8.312 8.250 0.062 RESID 160 (K): N 121.604 121.604 121.354 0.250 RESID 160 (K): HA 4.343 4.343 4.700 -0.357 RESID 160 (K): H 8.274 8.274 8.446 -0.172 RESID 161 (R): N 121.611 121.611 120.975 0.636 RESID 161 (R): HA 4.327 4.327 4.505 -0.178 RESID 161 (R): H 8.430 8.430 8.473 -0.043 RESID 162 (G): N 109.606 109.606 109.600 0.006 RESID 162 (G): CA 45.047 45.047 44.722 0.325 RESID 162 (G): H 8.473 8.473 8.163 0.310 RESID 163 (D): N 120.187 120.187 120.078 0.109 RESID 163 (D): HA 4.649 4.649 4.814 -0.165 RESID 163 (D): CA 54.151 54.151 53.333 0.818 RESID 163 (D): H 8.296 8.296 7.916 0.380 RESID 164 (G): N 108.816 108.816 108.874 -0.058 RESID 164 (G): CA 45.367 45.367 44.458 0.909 RESID 164 (G): H 8.458 8.458 8.265 0.193 RESID 165 (L): N 121.195 121.195 121.124 0.071 RESID 165 (L): HA 4.316 4.316 4.550 -0.234 RESID 165 (L): CA 55.000 55.000 54.256 0.744 RESID 165 (L): CB 41.932 41.932 43.515 -1.583 RESID 165 (L): H 8.137 8.137 7.927 0.210 RESID 166 (H): N 119.387 119.387 121.928 -2.541 RESID 166 (H): HA 4.655 4.655 4.600 0.055 RESID 166 (H): CA 56.269 56.269 55.513 0.756 RESID 166 (H): CB 30.697 30.697 30.204 0.493 RESID 166 (H): H 8.270 8.270 8.643 -0.373 RESID 167 (G): N 109.899 109.899 110.121 -0.222 RESID 167 (G): CA 45.105 45.105 44.728 0.377 RESID 167 (G): H 8.276 8.276 7.998 0.278 RESID 168 (I): N 119.597 119.597 122.837 -3.240 RESID 168 (I): HA 4.323 4.323 4.510 -0.187 RESID 168 (I): CA 60.600 60.600 60.161 0.438 RESID 168 (I): CB 38.950 38.950 39.459 -0.509 RESID 168 (I): H 7.962 7.962 8.299 -0.337 RESID 169 (V): N 127.578 127.578 128.942 -1.364 RESID 169 (V): HA 4.280 4.280 4.210 0.070 RESID 169 (V): CA 61.317 61.317 62.233 -0.916 RESID 169 (V): CB 33.402 33.402 31.168 2.234 RESID 169 (V): H 9.011 9.011 8.729 0.282 RESID 170 (S): N 118.596 118.596 120.238 -1.642 RESID 170 (S): HA 5.140 5.140 4.985 0.155 RESID 170 (S): CA 55.985 55.985 55.974 0.011 RESID 170 (S): CB 65.261 65.261 65.652 -0.391 RESID 170 (S): H 8.242 8.242 7.848 0.394 RESID 171 (C): N 123.783 123.783 123.895 -0.112 RESID 171 (C): HA 4.181 4.181 4.502 -0.321 RESID 171 (C): CA 59.844 59.844 59.635 0.209 RESID 171 (C): CB 31.373 31.373 29.108 2.265 RESID 171 (C): H 8.894 8.894 8.365 0.529 RESID 172 (T): N 121.703 121.703 118.289 3.414 RESID 172 (T): HA 4.386 4.386 4.072 0.314 RESID 172 (T): CA 64.667 64.667 64.422 0.245 RESID 172 (T): CB 69.498 69.498 68.484 1.014 RESID 172 (T): H 8.788 8.788 8.304 0.484 RESID 173 (A): N 131.364 131.364 121.858 9.506 RESID 173 (A): HA 4.496 4.496 4.115 0.381 RESID 173 (A): CA 54.025 54.025 53.874 0.151 RESID 173 (A): CB 22.182 22.182 18.583 3.599 RESID 173 (A): H 9.680 9.680 7.985 1.695 RESID 174 (C): N 115.498 115.498 113.844 1.654 RESID 174 (C): HA 4.968 4.968 4.391 0.577 RESID 174 (C): CA 58.094 58.094 59.551 -1.457 RESID 174 (C): CB 33.244 33.244 29.077 4.167 RESID 174 (C): H 8.470 8.470 7.647 0.823 RESID 175 (G): N 112.464 112.464 108.522 3.942 RESID 175 (G): CA 45.706 45.706 44.986 0.720 RESID 175 (G): H 7.884 7.884 7.970 -0.086 RESID 176 (Q): N 121.784 121.784 118.327 3.457 RESID 176 (Q): HA 4.376 4.376 4.475 -0.099 RESID 176 (Q): CA 56.291 56.291 54.712 1.579 RESID 176 (Q): CB 29.341 29.341 31.732 -2.391 RESID 176 (Q): H 8.723 8.723 7.995 0.728 RESID 177 (Q): N 122.900 122.900 123.756 -0.856 RESID 177 (Q): HA 4.530 4.530 4.150 0.380 RESID 177 (Q): CA 56.550 56.550 56.957 -0.407 RESID 177 (Q): CB 28.460 28.460 28.855 -0.395 RESID 177 (Q): H 8.721 8.721 8.648 0.073 RESID 178 (V): N 121.000 121.000 126.006 -5.006 RESID 178 (V): HA 4.524 4.524 3.896 0.628 RESID 178 (V): CA 59.877 59.877 61.845 -1.968 RESID 178 (V): H 8.689 8.689 8.947 -0.258 RESID 179 (N): N 121.392 121.392 122.462 -1.070 RESID 179 (N): HA 4.876 4.876 4.176 0.700 RESID 179 (N): CA 52.149 52.149 54.247 -2.098 RESID 179 (N): CB 37.977 37.977 37.420 0.556 RESID 179 (N): H 8.635 8.635 8.664 -0.029 RESID 181 (F): HA 4.460 4.460 4.788 -0.328 RESID 181 (F): CA 56.998 56.998 56.737 0.261 RESID 181 (F): CB 38.393 38.393 40.760 -2.367 RESID 182 (Q): N 119.300 119.300 126.204 -6.904 RESID 182 (Q): HA 4.518 4.518 4.009 0.509 RESID 182 (Q): CA 54.342 54.342 54.917 -0.575 RESID 182 (Q): CB 30.350 30.350 31.107 -0.757 RESID 182 (Q): H 7.494 7.494 8.566 -1.072 RESID 183 (K): N 124.516 124.516 124.783 -0.267 RESID 183 (K): HA 3.922 3.922 4.327 -0.405 RESID 183 (K): CA 58.312 58.312 56.575 1.737 RESID 183 (K): CB 32.286 32.286 32.963 -0.677 RESID 183 (K): H 8.779 8.779 8.173 0.606 RESID 184 (D): N 116.500 116.500 123.284 -6.784 RESID 184 (D): HA 4.459 4.459 4.362 0.097 RESID 184 (D): CA 54.536 54.536 55.524 -0.988 RESID 184 (D): CB 39.971 39.971 40.130 -0.159 RESID 184 (D): H 8.556 8.556 8.764 -0.208 RESID 185 (S): N 111.505 111.505 111.940 -0.435 RESID 185 (S): HA 4.695 4.695 4.638 0.057 RESID 185 (S): CA 59.747 59.747 57.697 2.050 RESID 185 (S): CB 65.198 65.198 63.705 1.493 RESID 185 (S): H 7.933 7.933 7.963 -0.030 RESID 186 (I): N 113.394 113.394 115.272 -1.878 RESID 186 (I): HA 4.886 4.886 4.430 0.456 RESID 186 (I): CA 59.579 59.579 59.782 -0.203 RESID 186 (I): CB 41.812 41.812 40.488 1.324 RESID 186 (I): H 7.105 7.105 7.184 -0.079 RESID 187 (Y): N 119.098 119.098 121.394 -2.296 RESID 187 (Y): HA 4.523 4.523 4.732 -0.209 RESID 187 (Y): CA 57.260 57.260 56.707 0.553 RESID 187 (Y): CB 43.440 43.440 42.445 0.995 RESID 187 (Y): H 8.954 8.954 8.221 0.733 RESID 188 (R): N 118.502 118.502 124.703 -6.201 RESID 188 (R): HA 4.637 4.637 5.148 -0.511 RESID 188 (R): CA 54.752 54.752 55.517 -0.765 RESID 188 (R): CB 31.251 31.251 30.892 0.358 RESID 188 (R): H 8.412 8.412 8.767 -0.355 RESID 189 (H): N 126.596 126.596 128.982 -2.386 RESID 189 (H): HA 4.592 4.592 4.870 -0.278 RESID 189 (H): CA 55.721 55.721 56.289 -0.568 RESID 189 (H): CB 32.472 32.472 31.043 1.429 RESID 189 (H): H 9.813 9.813 9.108 0.705 RESID 190 (P): HA 4.298 4.298 4.631 -0.333 RESID 190 (P): CA 65.276 65.276 64.496 0.780 RESID 190 (P): CB 32.851 32.851 32.530 0.321 RESID 191 (S): N 110.003 110.003 113.437 -3.434 RESID 191 (S): HA 4.918 4.918 4.260 0.658 RESID 191 (S): CA 59.031 59.031 60.655 -1.624 RESID 191 (S): CB 65.104 65.104 63.312 1.792 RESID 191 (S): H 8.934 8.934 8.229 0.705 RESID 192 (L): N 120.959 120.959 113.971 6.988 RESID 192 (L): HA 4.129 4.129 4.881 -0.752 RESID 192 (L): CA 55.146 55.146 53.442 1.704 RESID 192 (L): CB 43.996 43.996 42.524 1.472 RESID 192 (L): H 8.649 8.649 7.019 1.630 RESID 193 (Q): N 108.600 108.600 118.825 -10.225 RESID 193 (Q): HA 3.905 3.905 4.142 -0.237 RESID 193 (Q): CA 56.814 56.814 56.622 0.192 RESID 193 (Q): CB 25.034 25.034 27.016 -1.982 RESID 193 (Q): H 8.465 8.465 7.955 0.510 RESID 194 (V): N 105.325 105.325 118.237 -12.912 RESID 194 (V): HA 4.550 4.550 4.512 0.038 RESID 194 (V): CA 58.641 58.641 59.671 -1.030 RESID 194 (V): H 6.256 6.256 8.009 -1.753 RESID 195 (L): N 123.100 123.100 123.391 -0.291 RESID 195 (L): HA 4.816 4.816 4.845 -0.029 RESID 195 (L): CA 58.182 58.182 54.939 3.243 RESID 195 (L): CB 43.570 43.570 42.950 0.620 RESID 195 (L): H 9.154 9.154 8.690 0.464 RESID 196 (I): N 124.396 124.396 117.637 6.759 RESID 196 (I): HA 6.352 6.352 5.051 1.301 RESID 196 (I): CA 59.230 59.230 58.515 0.715 RESID 196 (I): CB 43.270 43.270 41.983 1.286 RESID 196 (I): H 9.766 9.766 9.256 0.510 RESID 197 (C): N 121.500 121.500 115.693 5.807 RESID 197 (C): HA 5.262 5.262 5.047 0.215 RESID 197 (C): CA 56.703 56.703 56.328 0.375 RESID 197 (C): CB 33.300 33.300 31.095 2.205 RESID 197 (C): H 9.882 9.882 8.487 1.395 RESID 198 (K): N 117.995 117.995 122.452 -4.457 RESID 198 (K): HA 3.989 3.989 3.659 0.330 RESID 198 (K): CA 59.660 59.660 60.216 -0.556 RESID 198 (K): CB 32.700 32.700 32.549 0.151 RESID 198 (K): H 8.089 8.089 8.710 -0.621 RESID 199 (N): N 119.200 119.200 116.955 2.245 RESID 199 (N): HA 4.514 4.514 4.486 0.028 RESID 199 (N): CA 56.720 56.720 56.227 0.492 RESID 199 (N): CB 38.167 38.167 37.967 0.200 RESID 199 (N): H 8.356 8.356 8.425 -0.069 RESID 200 (C): N 126.600 126.600 118.931 7.669 RESID 200 (C): HA 4.181 4.181 3.870 0.311 RESID 200 (C): CA 65.495 65.495 63.079 2.416 RESID 200 (C): CB 28.182 28.182 26.041 2.142 RESID 200 (C): H 9.189 9.189 7.897 1.292 RESID 201 (F): N 121.962 121.962 119.936 2.026 RESID 201 (F): HA 3.870 3.870 3.956 -0.086 RESID 201 (F): CA 62.269 62.269 61.088 1.181 RESID 201 (F): CB 39.167 39.167 38.175 0.992 RESID 201 (F): H 8.826 8.826 7.627 1.199 RESID 202 (K): N 117.400 117.400 118.918 -1.518 RESID 202 (K): HA 3.698 3.698 3.940 -0.242 RESID 202 (K): CA 58.952 58.952 59.013 -0.061 RESID 202 (K): CB 31.542 31.542 32.116 -0.574 RESID 202 (K): H 8.512 8.512 8.441 0.071 RESID 203 (Y): N 120.400 120.400 121.737 -1.337 RESID 203 (Y): HA 4.414 4.414 4.163 0.251 RESID 203 (Y): CA 60.772 60.772 61.843 -1.071 RESID 203 (Y): CB 38.446 38.446 38.520 -0.074 RESID 203 (Y): H 8.133 8.133 7.888 0.245 RESID 204 (Y): N 121.783 121.783 117.649 4.134 RESID 204 (Y): HA 3.495 3.495 4.510 -1.015 RESID 204 (Y): CA 61.950 61.950 59.290 2.660 RESID 204 (Y): CB 38.492 38.492 37.469 1.023 RESID 204 (Y): H 8.765 8.765 7.690 1.075 RESID 205 (M): N 110.800 110.800 116.307 -5.507 RESID 205 (M): HA 4.349 4.349 4.135 0.214 RESID 205 (M): CA 53.505 53.505 58.152 -4.647 RESID 205 (M): CB 30.384 30.384 33.136 -2.752 RESID 205 (M): H 7.771 7.771 7.727 0.044 RESID 206 (S): N 116.800 116.800 113.295 3.505 RESID 206 (S): HA 3.919 3.919 4.326 -0.407 RESID 206 (S): CA 61.621 61.621 59.124 2.497 RESID 206 (S): CB 62.611 62.611 64.391 -1.780 RESID 206 (S): H 7.581 7.581 8.185 -0.604 RESID 207 (D): N 117.400 117.400 122.926 -5.526 RESID 207 (D): HA 4.572 4.572 4.764 -0.192 RESID 207 (D): CA 53.099 53.099 53.729 -0.630 RESID 207 (D): CB 43.188 43.188 43.223 -0.035 RESID 207 (D): H 7.085 7.085 7.982 -0.897 RESID 208 (D): N 119.405 119.405 121.746 -2.341 RESID 208 (D): HA 4.389 4.389 4.917 -0.528 RESID 208 (D): CA 53.900 53.900 53.525 0.375 RESID 208 (D): CB 41.349 41.349 42.567 -1.218 RESID 208 (D): H 8.439 8.439 8.301 0.138 RESID 209 (I): N 124.698 124.698 120.772 3.926 RESID 209 (I): HA 4.000 4.000 4.487 -0.487 RESID 209 (I): CA 62.278 62.278 59.755 2.523 RESID 209 (I): CB 39.291 39.291 38.557 0.734 RESID 209 (I): H 8.128 8.128 8.458 -0.330 RESID 210 (S): N 126.703 126.703 118.522 8.181 RESID 210 (S): HA 4.365 4.365 4.793 -0.428 RESID 210 (S): CA 57.769 57.769 57.563 0.206 RESID 210 (S): CB 64.991 64.991 65.062 -0.071 RESID 210 (S): H 8.815 8.815 8.450 0.365 RESID 211 (R): N 116.885 116.885 119.385 -2.500 RESID 211 (R): HA 5.042 5.042 4.535 0.507 RESID 211 (R): CA 54.400 54.400 55.416 -1.016 RESID 211 (R): CB 34.284 34.284 31.779 2.505 RESID 211 (R): H 8.365 8.365 8.438 -0.073 RESID 212 (D): N 121.982 121.982 120.477 1.505 RESID 212 (D): HA 4.615 4.615 4.626 -0.011 RESID 212 (D): CA 52.222 52.222 54.288 -2.066 RESID 212 (D): CB 41.502 41.502 41.978 -0.476 RESID 212 (D): H 8.706 8.706 8.492 0.214 RESID 213 (S): N 114.164 114.164 114.376 -0.212 RESID 213 (S): HA 4.212 4.212 4.271 -0.059 RESID 213 (S): CA 60.840 60.840 60.539 0.301 RESID 213 (S): CB 62.714 62.714 63.248 -0.534 RESID 213 (S): H 8.687 8.687 8.545 0.142 RESID 214 (D): N 120.899 120.899 119.173 1.726 RESID 214 (D): HA 4.825 4.825 4.716 0.109 RESID 214 (D): CA 54.211 54.211 53.432 0.779 RESID 214 (D): CB 41.558 41.558 40.266 1.292 RESID 214 (D): H 8.193 8.193 7.880 0.313 RESID 215 (G): N 108.300 108.300 107.383 0.917 RESID 215 (G): CA 45.397 45.397 45.877 -0.480 RESID 215 (G): H 8.234 8.234 7.710 0.524 RESID 216 (M): N 120.002 120.002 118.375 1.627 RESID 216 (M): HA 4.972 4.972 4.435 0.537 RESID 216 (M): CA 53.151 53.151 54.617 -1.466 RESID 216 (M): CB 32.311 32.311 32.667 -0.356 RESID 216 (M): H 8.376 8.376 7.740 0.636 RESID 217 (D): N 127.300 127.300 118.570 8.730 RESID 217 (D): HA 4.966 4.966 4.425 0.541 RESID 217 (D): CA 55.569 55.569 55.461 0.108 RESID 217 (D): H 9.368 9.368 7.745 1.623 RESID 218 (E): N 114.400 114.400 125.262 -10.862 RESID 218 (E): HA 4.156 4.156 4.508 -0.352 RESID 218 (E): CA 55.850 55.850 55.672 0.178 RESID 218 (E): H 8.583 8.583 8.412 0.171 RESID 219 (Q): N 115.500 115.500 116.759 -1.259 RESID 219 (Q): HA 4.311 4.311 4.453 -0.142 RESID 219 (Q): CA 55.346 55.346 55.520 -0.174 RESID 219 (Q): H 7.158 7.158 7.785 -0.627 RESID 220 (C): N 122.600 122.600 117.637 4.963 RESID 220 (C): HA 4.077 4.077 5.162 -1.085 RESID 220 (C): CA 57.529 57.529 56.419 1.110 RESID 220 (C): CB 31.972 31.972 30.423 1.549 RESID 220 (C): H 8.248 8.248 8.385 -0.137 RESID 221 (R): N 130.363 130.363 123.734 6.629 RESID 221 (R): HA 4.067 4.067 4.453 -0.386 RESID 221 (R): CA 55.016 55.016 58.205 -3.189 RESID 221 (R): H 9.145 9.145 8.595 0.550 RESID 222 (W): N 124.200 124.200 120.816 3.384 RESID 222 (W): HA 4.436 4.436 4.755 -0.319 RESID 222 (W): CA 60.080 60.080 59.276 0.804 RESID 222 (W): CB 31.194 31.194 30.614 0.580 RESID 222 (W): H 9.689 9.689 8.216 1.473 RESID 223 (C): N 116.297 116.297 111.115 5.182 RESID 223 (C): HA 5.091 5.091 5.072 0.019 RESID 223 (C): CA 59.102 59.102 56.139 2.963 RESID 223 (C): CB 32.338 32.338 27.584 4.754 RESID 223 (C): H 8.822 8.822 7.701 1.121 RESID 224 (A): N 123.112 123.112 123.489 -0.377 RESID 224 (A): HA 4.406 4.406 4.372 0.034 RESID 224 (A): CA 52.851 52.851 53.474 -0.622 RESID 224 (A): CB 17.720 17.720 17.818 -0.098 RESID 224 (A): H 8.787 8.787 8.360 0.427 RESID 225 (E): N 118.300 118.300 120.198 -1.898 RESID 225 (E): HA 5.308 5.308 4.467 0.841 RESID 225 (E): CA 53.299 53.299 55.726 -2.427 RESID 225 (E): H 8.541 8.541 8.188 0.353 RESID 226 (G): N 111.995 111.995 110.486 1.509 RESID 226 (G): CA 44.403 44.403 44.677 -0.274 RESID 226 (G): H 9.837 9.837 8.257 1.580 RESID 227 (G): N 106.600 106.600 107.518 -0.918 RESID 227 (G): CA 44.971 44.971 44.367 0.604 RESID 227 (G): H 7.772 7.772 8.169 -0.397 RESID 228 (N): N 124.277 124.277 119.083 5.194 RESID 228 (N): HA 5.081 5.081 4.463 0.618 RESID 228 (N): CA 53.100 53.100 53.866 -0.766 RESID 228 (N): CB 38.084 38.084 38.330 -0.246 RESID 228 (N): H 8.876 8.876 8.540 0.336 RESID 229 (L): N 123.050 123.050 121.910 1.140 RESID 229 (L): HA 4.600 4.600 4.836 -0.236 RESID 229 (L): CA 54.362 54.362 53.451 0.911 RESID 229 (L): CB 43.500 43.500 43.014 0.486 RESID 229 (L): H 8.901 8.901 8.070 0.831 RESID 230 (I): N 123.552 123.552 123.858 -0.306 RESID 230 (I): HA 4.485 4.485 4.051 0.434 RESID 230 (I): CA 60.700 60.700 61.879 -1.179 RESID 230 (I): CB 37.399 37.399 38.233 -0.834 RESID 230 (I): H 9.406 9.406 9.246 0.160 RESID 231 (C): N 124.637 124.637 124.401 0.236 RESID 231 (C): HA 4.875 4.875 5.645 -0.770 RESID 231 (C): CA 58.359 58.359 57.370 0.989 RESID 231 (C): CB 29.434 29.434 29.509 -0.075 RESID 231 (C): H 8.809 8.809 8.218 0.591 RESID 232 (C): N 125.697 125.697 122.501 3.196 RESID 232 (C): HA 4.284 4.284 4.893 -0.609 RESID 232 (C): CA 61.884 61.884 58.383 3.501 RESID 232 (C): CB 31.170 31.170 29.549 1.621 RESID 232 (C): H 8.579 8.579 8.776 -0.197 RESID 233 (D): N 123.600 123.600 125.402 -1.802 RESID 233 (D): HA 4.757 4.757 4.606 0.151 RESID 233 (D): CA 56.989 56.989 54.036 2.953 RESID 233 (D): CB 41.629 41.629 40.650 0.979 RESID 233 (D): H 8.577 8.577 8.102 0.475 RESID 234 (F): N 122.100 122.100 116.743 5.357 RESID 234 (F): HA 4.526 4.526 4.560 -0.034 RESID 234 (F): CA 59.909 59.909 58.210 1.699 RESID 234 (F): CB 41.849 41.849 40.275 1.575 RESID 234 (F): H 10.432 10.432 7.321 3.111 RESID 235 (C): N 124.300 124.300 117.806 6.494 RESID 235 (C): HA 5.156 5.156 4.713 0.443 RESID 235 (C): CA 58.045 58.045 58.119 -0.074 RESID 235 (C): CB 31.407 31.407 27.732 3.675 RESID 235 (C): H 8.476 8.476 8.052 0.424 RESID 236 (H): N 112.598 112.598 118.959 -6.361 RESID 236 (H): HA 4.983 4.983 4.159 0.824 RESID 236 (H): CA 55.398 55.398 56.833 -1.435 RESID 236 (H): CB 30.257 30.257 28.168 2.090 RESID 236 (H): H 6.699 6.699 8.238 -1.539 RESID 237 (N): N 123.600 123.600 119.628 3.972 RESID 237 (N): HA 4.801 4.801 4.904 -0.103 RESID 237 (N): CA 55.616 55.616 53.187 2.429 RESID 237 (N): H 9.097 9.097 7.992 1.105 RESID 238 (A): N 122.000 122.000 123.292 -1.292 RESID 238 (A): HA 5.409 5.409 5.401 0.008 RESID 238 (A): CA 50.364 50.364 50.185 0.179 RESID 238 (A): CB 25.070 25.070 22.183 2.887 RESID 238 (A): H 9.885 9.885 8.690 1.195 RESID 239 (F): N 116.707 116.707 120.832 -4.125 RESID 239 (F): HA 6.028 6.028 5.133 0.895 RESID 239 (F): CA 56.217 56.217 56.654 -0.437 RESID 239 (F): CB 44.664 44.664 43.148 1.516 RESID 239 (F): H 9.450 9.450 9.143 0.307 RESID 240 (C): N 126.682 126.682 124.777 1.905 RESID 240 (C): HA 5.622 5.622 4.713 0.909 RESID 240 (C): CA 57.342 57.342 57.809 -0.467 RESID 240 (C): CB 32.257 32.257 29.216 3.041 RESID 240 (C): H 11.309 11.309 9.423 1.886 RESID 241 (K): N 117.865 117.865 124.827 -6.962 RESID 241 (K): HA 3.849 3.849 3.919 -0.070 RESID 241 (K): CA 60.070 60.070 60.023 0.047 RESID 241 (K): CB 32.798 32.798 32.408 0.390 RESID 241 (K): H 8.230 8.230 8.844 -0.614 RESID 242 (K): N 117.949 117.949 118.301 -0.352 RESID 242 (K): HA 3.978 3.978 4.120 -0.142 RESID 242 (K): CA 60.370 60.370 59.153 1.217 RESID 242 (K): CB 32.316 32.316 32.269 0.047 RESID 242 (K): H 7.945 7.945 8.482 -0.537 RESID 243 (C): N 125.305 125.305 117.717 7.588 RESID 243 (C): HA 3.742 3.742 4.269 -0.527 RESID 243 (C): CA 64.827 64.827 62.441 2.386 RESID 243 (C): CB 28.241 28.241 27.162 1.079 RESID 243 (C): H 9.297 9.297 7.718 1.579 RESID 244 (I): N 119.687 119.687 121.424 -1.737 RESID 244 (I): HA 3.607 3.607 3.949 -0.342 RESID 244 (I): CA 65.950 65.950 65.838 0.112 RESID 244 (I): H 7.997 7.997 7.687 0.310 RESID 245 (L): N 120.280 120.280 121.170 -0.890 RESID 245 (L): HA 3.685 3.685 4.281 -0.596 RESID 245 (L): CA 58.235 58.235 57.581 0.654 RESID 245 (L): CB 41.958 41.958 42.037 -0.079 RESID 245 (L): H 8.810 8.810 8.678 0.132 RESID 246 (R): N 116.901 116.901 117.010 -0.109 RESID 246 (R): HA 3.817 3.817 4.129 -0.312 RESID 246 (R): CA 58.980 58.980 57.895 1.085 RESID 246 (R): CB 30.600 30.600 29.868 0.732 RESID 246 (R): H 8.086 8.086 7.614 0.472 RESID 247 (N): N 111.200 111.200 116.702 -5.502 RESID 247 (N): HA 4.603 4.603 4.551 0.052 RESID 247 (N): CA 55.808 55.808 54.569 1.239 RESID 247 (N): CB 42.484 42.484 39.228 3.256 RESID 247 (N): H 7.136 7.136 8.300 -1.164 RESID 248 (L): N 118.807 118.807 117.335 1.472 RESID 248 (L): HA 4.814 4.814 4.438 0.376 RESID 248 (L): CA 55.189 55.189 55.451 -0.262 RESID 248 (L): CB 43.698 43.698 43.873 -0.175 RESID 248 (L): H 8.515 8.515 8.035 0.480 RESID 249 (G): N 108.000 108.000 105.354 2.646 RESID 249 (G): CA 44.628 44.628 44.598 0.030 RESID 249 (G): H 7.955 7.955 7.776 0.179 RESID 250 (R): N 117.797 117.797 121.858 -4.061 RESID 250 (R): HA 3.843 3.843 4.269 -0.426 RESID 250 (R): CA 58.682 58.682 57.934 0.748 RESID 250 (R): CB 29.860 29.860 30.212 -0.352 RESID 250 (R): H 8.559 8.559 8.659 -0.100 RESID 251 (K): N 120.900 120.900 118.891 2.009 RESID 251 (K): HA 4.156 4.156 4.079 0.077 RESID 251 (K): CA 59.156 59.156 59.635 -0.479 RESID 251 (K): CB 31.360 31.360 31.634 -0.273 RESID 251 (K): H 8.655 8.655 8.611 0.044 RESID 252 (E): N 122.000 122.000 118.906 3.094 RESID 252 (E): HA 4.351 4.351 4.132 0.219 RESID 252 (E): CA 58.582 58.582 59.438 -0.856 RESID 252 (E): CB 28.400 28.400 29.078 -0.678 RESID 252 (E): H 7.705 7.705 8.372 -0.667 RESID 253 (L): N 117.400 117.400 121.248 -3.848 RESID 253 (L): HA 3.917 3.917 3.767 0.150 RESID 253 (L): CA 57.998 57.998 58.247 -0.249 RESID 253 (L): CB 41.482 41.482 41.827 -0.345 RESID 253 (L): H 7.285 7.285 7.583 -0.298 RESID 254 (S): N 112.100 112.100 114.881 -2.781 RESID 254 (S): HA 4.107 4.107 4.041 0.066 RESID 254 (S): CA 61.603 61.603 61.928 -0.325 RESID 254 (S): CB 62.622 62.622 63.219 -0.597 RESID 254 (S): H 8.326 8.326 7.750 0.576 RESID 255 (T): N 118.151 118.151 118.834 -0.683 RESID 255 (T): HA 4.026 4.026 4.022 0.004 RESID 255 (T): CA 66.261 66.261 66.319 -0.058 RESID 255 (T): CB 68.735 68.735 68.781 -0.047 RESID 255 (T): H 7.972 7.972 7.563 0.409 RESID 256 (I): N 120.100 120.100 122.490 -2.390 RESID 256 (I): HA 3.463 3.463 3.588 -0.125 RESID 256 (I): CA 64.774 64.774 64.813 -0.039 RESID 256 (I): CB 37.741 37.741 37.358 0.383 RESID 256 (I): H 7.868 7.868 8.330 -0.462 RESID 257 (M): N 114.876 114.876 116.367 -1.491 RESID 257 (M): HA 4.211 4.211 4.091 0.120 RESID 257 (M): CA 55.691 55.691 58.392 -2.701 RESID 257 (M): CB 32.000 32.000 32.631 -0.631 RESID 257 (M): H 7.606 7.606 7.268 0.338 RESID 258 (D): N 119.976 119.976 118.862 1.114 RESID 258 (D): HA 4.538 4.538 4.797 -0.259 RESID 258 (D): CA 54.912 54.912 53.963 0.949 RESID 258 (D): CB 41.500 41.500 40.298 1.202 RESID 258 (D): H 7.444 7.444 7.671 -0.227 RESID 259 (E): N 124.388 124.388 120.364 4.024 RESID 259 (E): HA 4.287 4.287 4.508 -0.221 RESID 259 (E): CA 57.571 57.571 55.008 2.563 RESID 259 (E): CB 29.542 29.542 29.625 -0.083 RESID 259 (E): H 8.559 8.559 8.274 0.285 RESID 260 (N): N 117.201 117.201 118.609 -1.408 RESID 260 (N): HA 4.742 4.742 4.425 0.317 RESID 260 (N): CA 53.743 53.743 53.796 -0.053 RESID 260 (N): CB 38.918 38.918 37.090 1.828 RESID 260 (N): H 8.673 8.673 8.514 0.159 RESID 261 (N): N 117.900 117.900 114.139 3.761 RESID 261 (N): HA 4.985 4.985 4.298 0.687 RESID 261 (N): CA 52.302 52.302 54.655 -2.353 RESID 261 (N): CB 40.614 40.614 37.869 2.745 RESID 261 (N): H 7.956 7.956 8.709 -0.753 RESID 262 (Q): N 121.500 121.500 115.013 6.487 RESID 262 (Q): HA 4.608 4.608 3.949 0.659 RESID 262 (Q): CA 55.776 55.776 54.795 0.981 RESID 262 (Q): CB 30.558 30.558 29.744 0.814 RESID 262 (Q): H 8.493 8.493 7.604 0.889 RESID 263 (W): N 128.056 128.056 123.413 4.643 RESID 263 (W): HA 4.971 4.971 4.731 0.240 RESID 263 (W): CA 58.097 58.097 57.451 0.646 RESID 263 (W): CB 30.493 30.493 29.844 0.649 RESID 263 (W): H 10.497 10.497 8.032 2.465 RESID 264 (Y): N 126.600 126.600 125.880 0.720 RESID 264 (Y): HA 4.402 4.402 4.302 0.100 RESID 264 (Y): CA 56.671 56.671 58.915 -2.244 RESID 264 (Y): CB 39.008 39.008 40.174 -1.166 RESID 264 (Y): H 7.545 7.545 8.156 -0.611 RESID 265 (C): N 124.622 124.622 114.510 10.112 RESID 265 (C): H 8.586 8.586 8.360 0.226 RESID 266 (Y): HA 4.192 4.192 4.821 -0.629 RESID 266 (Y): CA 57.715 57.715 56.598 1.117 RESID 266 (Y): CB 37.920 37.920 36.645 1.275 RESID 267 (I): N 119.504 119.504 119.680 -0.176 RESID 267 (I): HA 3.950 3.950 4.534 -0.584 RESID 267 (I): CA 61.249 61.249 60.896 0.353 RESID 267 (I): CB 35.533 35.533 38.558 -3.025 RESID 267 (I): H 9.160 9.160 7.466 1.694 RESID 268 (C): N 124.100 124.100 118.373 5.727 RESID 268 (C): HA 3.814 3.814 4.172 -0.358 RESID 268 (C): CA 65.300 65.300 61.690 3.610 RESID 268 (C): CB 29.721 29.721 27.069 2.652 RESID 268 (C): H 7.818 7.818 8.237 -0.419 RESID 269 (H): N 117.127 117.127 111.264 5.863 RESID 269 (H): HA 5.129 5.129 4.652 0.477 RESID 269 (H): CA 52.161 52.161 52.923 -0.762 RESID 269 (H): CB 31.192 31.192 28.952 2.240 RESID 269 (H): H 8.953 8.953 7.756 1.197 RESID 270 (P): HA 4.942 4.942 4.453 0.489 RESID 270 (P): CA 63.308 63.308 63.487 -0.179 RESID 270 (P): CB 32.642 32.642 31.717 0.925 RESID 271 (E): N 123.504 123.504 124.249 -0.745 RESID 271 (E): HA 4.020 4.020 4.398 -0.378 RESID 271 (E): CA 61.869 61.869 57.756 4.113 RESID 271 (E): CB 27.051 27.051 28.819 -1.768 RESID 271 (E): H 8.402 8.402 8.177 0.225 RESID 272 (P): HA 4.542 4.542 4.617 -0.075 RESID 272 (P): CA 65.359 65.359 63.449 1.910 RESID 272 (P): CB 32.142 32.142 31.364 0.778 RESID 273 (L): N 112.296 112.296 113.859 -1.563 RESID 273 (L): HA 4.474 4.474 4.978 -0.504 RESID 273 (L): CB 41.542 41.542 41.569 -0.027 RESID 273 (L): H 8.090 8.090 7.499 0.591 RESID 274 (L): N 121.388 121.388 123.534 -2.146 RESID 274 (L): HA 4.027 4.027 3.941 0.086 RESID 274 (L): CA 59.301 59.301 60.062 -0.761 RESID 274 (L): CB 42.100 42.100 41.428 0.672 RESID 274 (L): H 7.823 7.823 8.450 -0.627 RESID 275 (D): N 118.600 118.600 118.924 -0.324 RESID 275 (D): HA 4.541 4.541 4.387 0.154 RESID 275 (D): CA 57.703 57.703 57.606 0.097 RESID 275 (D): CB 39.443 39.443 40.155 -0.712 RESID 275 (D): H 8.694 8.694 8.457 0.237 RESID 276 (L): N 123.192 123.192 120.791 2.401 RESID 276 (L): HA 4.392 4.392 3.985 0.407 RESID 276 (L): CA 57.971 57.971 58.525 -0.554 RESID 276 (L): CB 42.542 42.542 42.162 0.380 RESID 276 (L): H 8.013 8.013 7.916 0.097 RESID 277 (V): N 126.898 126.898 118.829 8.069 RESID 277 (V): HA 3.855 3.855 3.737 0.118 RESID 277 (V): CA 66.663 66.663 66.928 -0.265 RESID 277 (V): CB 32.058 32.058 31.540 0.518 RESID 277 (V): H 8.781 8.781 8.173 0.608 RESID 278 (T): N 117.500 117.500 116.834 0.666 RESID 278 (T): HA 4.030 4.030 3.926 0.104 RESID 278 (T): CA 66.589 66.589 67.456 -0.867 RESID 278 (T): CB 68.410 68.410 68.522 -0.111 RESID 278 (T): H 8.722 8.722 8.454 0.268 RESID 279 (A): N 124.700 124.700 123.574 1.126 RESID 279 (A): HA 4.261 4.261 4.202 0.059 RESID 279 (A): CA 55.296 55.296 54.898 0.398 RESID 279 (A): CB 17.949 17.949 18.188 -0.239 RESID 279 (A): H 8.239 8.239 8.270 -0.031 RESID 280 (C): N 119.276 119.276 117.641 1.635 RESID 280 (C): HA 4.114 4.114 3.981 0.133 RESID 280 (C): CA 62.103 62.103 63.934 -1.831 RESID 280 (C): CB 26.496 26.496 27.935 -1.439 RESID 280 (C): H 8.128 8.128 7.856 0.272 RESID 281 (N): N 118.000 118.000 118.061 -0.061 RESID 281 (N): HA 4.560 4.560 4.461 0.099 RESID 281 (N): CA 56.139 56.139 56.732 -0.593 RESID 281 (N): CB 36.965 36.965 37.852 -0.887 RESID 281 (N): H 8.725 8.725 8.105 0.620 RESID 282 (S): N 116.601 116.601 116.546 0.055 RESID 282 (S): HA 4.363 4.363 4.246 0.117 RESID 282 (S): CA 61.899 61.899 61.205 0.694 RESID 282 (S): CB 62.630 62.630 62.967 -0.337 RESID 282 (S): H 8.542 8.542 7.472 1.070 RESID 283 (V): N 123.272 123.272 122.393 0.879 RESID 283 (V): HA 3.677 3.677 3.634 0.043 RESID 283 (V): CA 66.508 66.508 66.470 0.038 RESID 283 (V): CB 31.218 31.218 31.602 -0.384 RESID 283 (V): H 7.990 7.990 7.561 0.429 RESID 284 (F): N 118.594 118.594 119.119 -0.525 RESID 284 (F): HA 4.013 4.013 4.271 -0.258 RESID 284 (F): CA 63.500 63.500 61.077 2.423 RESID 284 (F): CB 38.996 38.996 38.562 0.434 RESID 284 (F): H 8.190 8.190 8.494 -0.304 RESID 285 (E): N 120.905 120.905 120.612 0.293 RESID 285 (E): HA 4.205 4.205 3.957 0.248 RESID 285 (E): CA 59.214 59.214 59.788 -0.574 RESID 285 (E): CB 29.500 29.500 29.521 -0.021 RESID 285 (E): H 8.699 8.699 8.971 -0.272 RESID 286 (N): N 117.997 117.997 118.472 -0.475 RESID 286 (N): HA 4.595 4.595 4.467 0.128 RESID 286 (N): CA 55.615 55.615 55.963 -0.348 RESID 286 (N): CB 38.852 38.852 38.965 -0.113 RESID 286 (N): H 8.082 8.082 8.047 0.035 RESID 287 (L): N 120.800 120.800 121.528 -0.728 RESID 287 (L): HA 4.117 4.117 4.024 0.093 RESID 287 (L): CA 57.798 57.798 58.251 -0.453 RESID 287 (L): H 7.904 7.904 8.090 -0.186 RESID 288 (E): N 118.200 118.200 118.772 -0.572 RESID 288 (E): HA 4.079 4.079 3.892 0.187 RESID 288 (E): CA 58.997 58.997 59.689 -0.692 RESID 288 (E): CB 29.242 29.242 29.351 -0.109 RESID 288 (E): H 8.157 8.157 8.220 -0.063 RESID 289 (Q): N 117.400 117.400 118.938 -1.538 RESID 289 (Q): HA 4.174 4.174 4.074 0.100 RESID 289 (Q): CA 57.989 57.989 58.470 -0.481 RESID 289 (Q): CB 28.080 28.080 28.802 -0.722 RESID 289 (Q): H 7.869 7.869 7.472 0.397 RESID 290 (L): N 121.000 121.000 121.883 -0.883 RESID 290 (L): HA 4.173 4.173 3.863 0.310 RESID 290 (L): CA 57.138 57.138 57.602 -0.464 RESID 290 (L): CB 42.000 42.000 41.781 0.220 RESID 290 (L): H 7.968 7.968 8.160 -0.192 RESID 291 (L): N 118.900 118.900 117.728 1.172 RESID 291 (L): HA 4.241 4.241 4.044 0.197 RESID 291 (L): CA 56.360 56.360 57.374 -1.014 RESID 291 (L): CB 41.472 41.472 42.191 -0.719 RESID 291 (L): H 8.154 8.154 7.917 0.237 RESID 292 (Q): N 117.993 117.993 116.738 1.255 RESID 292 (Q): HA 4.272 4.272 4.405 -0.133 RESID 292 (Q): CA 56.632 56.632 55.613 1.019 RESID 292 (Q): CB 28.584 28.584 28.880 -0.295 RESID 292 (Q): H 7.896 7.896 7.561 0.335 RESID 293 (Q): N 118.889 118.889 118.689 0.200 RESID 293 (Q): HA 4.269 4.269 4.393 -0.124 RESID 293 (Q): CA 56.454 56.454 55.935 0.519 RESID 293 (Q): CB 29.069 29.069 28.485 0.584 RESID 293 (Q): H 8.091 8.091 7.689 0.402 RESID 294 (N): N 118.604 118.604 117.012 1.592 RESID 294 (N): HA 4.759 4.759 4.681 0.078 RESID 294 (N): CA 53.221 53.221 53.824 -0.603 RESID 294 (N): CB 38.733 38.733 38.994 -0.261 RESID 294 (N): H 8.273 8.273 8.447 -0.174 RESID 295 (K): N 121.685 121.685 120.159 1.526 RESID 295 (K): HA 4.360 4.360 4.341 0.019 RESID 295 (K): CA 56.173 56.173 56.372 -0.199 RESID 295 (K): CB 32.535 32.535 33.101 -0.566 RESID 295 (K): H 8.089 8.089 8.265 -0.176 N HA C CA CB H RESID 157 (M): ----- -0.374 ----- -1.143 ----- ----- RESID 158 (A): 1.537 -0.590 ----- 0.668 -1.676 0.096 RESID 159 (D): -1.964 -0.228 ----- 0.379 -1.488 0.062 RESID 160 (K): 0.250 -0.357 ----- ----- ----- -0.172 RESID 161 (R): 0.636 -0.178 ----- ----- ----- -0.043 RESID 162 (G): 0.006 ----- ----- 0.325 ----- 0.310 RESID 163 (D): 0.109 -0.165 ----- 0.818 ----- 0.380 RESID 164 (G): -0.058 ----- ----- 0.909 ----- 0.193 RESID 165 (L): 0.071 -0.234 ----- 0.744 -1.583 0.210 RESID 166 (H): -2.541 0.055 ----- 0.756 0.493 -0.373 RESID 167 (G): -0.222 ----- ----- 0.377 ----- 0.278 RESID 168 (I): -3.240 -0.187 ----- 0.438 -0.509 -0.337 RESID 169 (V): -1.364 0.070 ----- -0.916 2.234 0.282 RESID 170 (S): -1.642 0.155 ----- 0.011 -0.391 0.394 RESID 171 (C): -0.112 -0.321 ----- 0.209 2.265 0.529 RESID 172 (T): 3.414 0.314 ----- 0.245 1.014 0.484 RESID 173 (A): 9.506 0.381 ----- 0.151 3.599 1.695 RESID 174 (C): 1.654 0.577 ----- -1.457 4.167 0.823 RESID 175 (G): 3.942 ----- ----- 0.720 ----- -0.086 RESID 176 (Q): 3.457 -0.099 ----- 1.579 -2.391 0.728 RESID 177 (Q): -0.856 0.380 ----- -0.407 -0.395 0.073 RESID 178 (V): -5.006 0.628 ----- -1.968 ----- -0.258 RESID 179 (N): -1.070 0.700 ----- -2.098 0.556 -0.029 RESID 181 (F): ----- -0.328 ----- 0.261 -2.367 ----- RESID 182 (Q): -6.904 0.509 ----- -0.575 -0.757 -1.072 RESID 183 (K): -0.267 -0.405 ----- 1.737 -0.677 0.606 RESID 184 (D): -6.784 0.097 ----- -0.988 -0.159 -0.208 RESID 185 (S): -0.435 0.057 ----- 2.050 1.493 -0.030 RESID 186 (I): -1.878 0.456 ----- -0.203 1.324 -0.079 RESID 187 (Y): -2.296 -0.209 ----- 0.553 0.995 0.733 RESID 188 (R): -6.201 -0.511 ----- -0.765 0.358 -0.355 RESID 189 (H): -2.386 -0.278 ----- -0.568 1.429 0.705 RESID 190 (P): ----- -0.333 ----- 0.780 0.321 ----- RESID 191 (S): -3.434 0.658 ----- -1.624 1.792 0.705 RESID 192 (L): 6.988 -0.752 ----- 1.704 1.472 1.630 RESID 193 (Q): -10.225 -0.237 ----- 0.192 -1.982 0.510 RESID 194 (V): -12.912 0.038 ----- -1.030 ----- -1.753 RESID 195 (L): -0.291 -0.029 ----- 3.243 0.620 0.464 RESID 196 (I): 6.759 1.301 ----- 0.715 1.286 0.510 RESID 197 (C): 5.807 0.215 ----- 0.375 2.205 1.395 RESID 198 (K): -4.457 0.330 ----- -0.556 0.151 -0.621 RESID 199 (N): 2.245 0.028 ----- 0.492 0.200 -0.069 RESID 200 (C): 7.669 0.311 ----- 2.416 2.142 1.292 RESID 201 (F): 2.026 -0.086 ----- 1.181 0.992 1.199 RESID 202 (K): -1.518 -0.242 ----- -0.061 -0.574 0.071 RESID 203 (Y): -1.337 0.251 ----- -1.071 -0.074 0.245 RESID 204 (Y): 4.134 -1.015 ----- 2.660 1.023 1.075 RESID 205 (M): -5.507 0.214 ----- -4.647 -2.752 0.044 RESID 206 (S): 3.505 -0.407 ----- 2.497 -1.780 -0.604 RESID 207 (D): -5.526 -0.192 ----- -0.630 -0.035 -0.897 RESID 208 (D): -2.341 -0.528 ----- 0.375 -1.218 0.138 RESID 209 (I): 3.926 -0.487 ----- 2.523 0.734 -0.330 RESID 210 (S): 8.181 -0.428 ----- 0.206 -0.071 0.365 RESID 211 (R): -2.500 0.507 ----- -1.016 2.505 -0.073 RESID 212 (D): 1.505 -0.011 ----- -2.066 -0.476 0.214 RESID 213 (S): -0.212 -0.059 ----- 0.301 -0.534 0.142 RESID 214 (D): 1.726 0.109 ----- 0.779 1.292 0.313 RESID 215 (G): 0.917 ----- ----- -0.480 ----- 0.524 RESID 216 (M): 1.627 0.537 ----- -1.466 -0.356 0.636 RESID 217 (D): 8.730 0.541 ----- 0.108 ----- 1.623 RESID 218 (E): -10.862 -0.352 ----- 0.178 ----- 0.171 RESID 219 (Q): -1.259 -0.142 ----- -0.174 ----- -0.627 RESID 220 (C): 4.963 -1.085 ----- 1.110 1.549 -0.137 RESID 221 (R): 6.629 -0.386 ----- -3.189 ----- 0.550 RESID 222 (W): 3.384 -0.319 ----- 0.804 0.580 1.473 RESID 223 (C): 5.182 0.019 ----- 2.963 4.754 1.121 RESID 224 (A): -0.377 0.034 ----- -0.622 -0.098 0.427 RESID 225 (E): -1.898 0.841 ----- -2.427 ----- 0.353 RESID 226 (G): 1.509 ----- ----- -0.274 ----- 1.580 RESID 227 (G): -0.918 ----- ----- 0.604 ----- -0.397 RESID 228 (N): 5.194 0.618 ----- -0.766 -0.246 0.336 RESID 229 (L): 1.140 -0.236 ----- 0.911 0.486 0.831 RESID 230 (I): -0.306 0.434 ----- -1.179 -0.834 0.160 RESID 231 (C): 0.236 -0.770 ----- 0.989 -0.075 0.591 RESID 232 (C): 3.196 -0.609 ----- 3.501 1.621 -0.197 RESID 233 (D): -1.802 0.151 ----- 2.953 0.979 0.475 RESID 234 (F): 5.357 -0.034 ----- 1.699 1.575 3.111 RESID 235 (C): 6.494 0.443 ----- -0.074 3.675 0.424 RESID 236 (H): -6.361 0.824 ----- -1.435 2.090 -1.539 RESID 237 (N): 3.972 -0.103 ----- 2.429 ----- 1.105 RESID 238 (A): -1.292 0.008 ----- 0.179 2.887 1.195 RESID 239 (F): -4.125 0.895 ----- -0.437 1.516 0.307 RESID 240 (C): 1.905 0.909 ----- -0.467 3.041 1.886 RESID 241 (K): -6.962 -0.070 ----- 0.047 0.390 -0.614 RESID 242 (K): -0.352 -0.142 ----- 1.217 0.047 -0.537 RESID 243 (C): 7.588 -0.527 ----- 2.386 1.079 1.579 RESID 244 (I): -1.737 -0.342 ----- 0.112 ----- 0.310 RESID 245 (L): -0.890 -0.596 ----- 0.654 -0.079 0.132 RESID 246 (R): -0.109 -0.312 ----- 1.085 0.732 0.472 RESID 247 (N): -5.502 0.052 ----- 1.239 3.256 -1.164 RESID 248 (L): 1.472 0.376 ----- -0.262 -0.175 0.480 RESID 249 (G): 2.646 ----- ----- 0.030 ----- 0.179 RESID 250 (R): -4.061 -0.426 ----- 0.748 -0.352 -0.100 RESID 251 (K): 2.009 0.077 ----- -0.479 -0.273 0.044 RESID 252 (E): 3.094 0.219 ----- -0.856 -0.678 -0.667 RESID 253 (L): -3.848 0.150 ----- -0.249 -0.345 -0.298 RESID 254 (S): -2.781 0.066 ----- -0.325 -0.597 0.576 RESID 255 (T): -0.683 0.004 ----- -0.058 -0.047 0.409 RESID 256 (I): -2.390 -0.125 ----- -0.039 0.383 -0.462 RESID 257 (M): -1.491 0.120 ----- -2.701 -0.631 0.338 RESID 258 (D): 1.114 -0.259 ----- 0.949 1.202 -0.227 RESID 259 (E): 4.024 -0.221 ----- 2.563 -0.083 0.285 RESID 260 (N): -1.408 0.317 ----- -0.053 1.828 0.159 RESID 261 (N): 3.761 0.687 ----- -2.353 2.745 -0.753 RESID 262 (Q): 6.487 0.659 ----- 0.981 0.814 0.889 RESID 263 (W): 4.643 0.240 ----- 0.646 0.649 2.465 RESID 264 (Y): 0.720 0.100 ----- -2.244 -1.166 -0.611 RESID 265 (C): 10.112 ----- ----- ----- ----- 0.226 RESID 266 (Y): ----- -0.629 ----- 1.117 1.275 ----- RESID 267 (I): -0.176 -0.584 ----- 0.353 -3.025 1.694 RESID 268 (C): 5.727 -0.358 ----- 3.610 2.652 -0.419 RESID 269 (H): 5.863 0.477 ----- -0.762 2.240 1.197 RESID 270 (P): ----- 0.489 ----- -0.179 0.925 ----- RESID 271 (E): -0.745 -0.378 ----- 4.113 -1.768 0.225 RESID 272 (P): ----- -0.075 ----- 1.910 0.778 ----- RESID 273 (L): -1.563 -0.504 ----- ----- -0.027 0.591 RESID 274 (L): -2.146 0.086 ----- -0.761 0.672 -0.627 RESID 275 (D): -0.324 0.154 ----- 0.097 -0.712 0.237 RESID 276 (L): 2.401 0.407 ----- -0.554 0.380 0.097 RESID 277 (V): 8.069 0.118 ----- -0.265 0.518 0.608 RESID 278 (T): 0.666 0.104 ----- -0.867 -0.111 0.268 RESID 279 (A): 1.126 0.059 ----- 0.398 -0.239 -0.031 RESID 280 (C): 1.635 0.133 ----- -1.831 -1.439 0.272 RESID 281 (N): -0.061 0.099 ----- -0.593 -0.887 0.620 RESID 282 (S): 0.055 0.117 ----- 0.694 -0.337 1.070 RESID 283 (V): 0.879 0.043 ----- 0.038 -0.384 0.429 RESID 284 (F): -0.525 -0.258 ----- 2.423 0.434 -0.304 RESID 285 (E): 0.293 0.248 ----- -0.574 -0.021 -0.272 RESID 286 (N): -0.475 0.128 ----- -0.348 -0.113 0.035 RESID 287 (L): -0.728 0.093 ----- -0.453 ----- -0.186 RESID 288 (E): -0.572 0.187 ----- -0.692 -0.109 -0.063 RESID 289 (Q): -1.538 0.100 ----- -0.481 -0.722 0.397 RESID 290 (L): -0.883 0.310 ----- -0.464 0.220 -0.192 RESID 291 (L): 1.172 0.197 ----- -1.014 -0.719 0.237 RESID 292 (Q): 1.255 -0.133 ----- 1.019 -0.295 0.335 RESID 293 (Q): 0.200 -0.124 ----- 0.519 0.584 0.402 RESID 294 (N): 1.592 0.078 ----- -0.603 -0.261 -0.174 RESID 295 (K): 1.526 0.019 ----- -0.199 -0.566 -0.176 DATA CS_STAT_INFO N RMS: 3.994 ppm Count: 132 Average Difference: -0.401 +/- 3.989 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 146 Average Difference: -0.041 +/- 0.403 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: 1.391 ppm Count: 135 Average Difference: -0.178 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 116 Average Difference: -0.393 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 132 Average Difference: -0.279 +/- 0.713 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.864 -0.477 RESID 156 (A): CA 52.445 52.445 51.803 0.642 RESID 156 (A): CB 19.256 19.256 20.350 -1.094 RESID 157 (M): HA 4.476 4.476 4.089 0.387 RESID 157 (M): CA 55.401 55.401 55.899 -0.498 RESID 158 (A): N 124.828 124.828 121.277 3.551 RESID 158 (A): HA 4.314 4.314 4.488 -0.174 RESID 158 (A): CA 52.511 52.511 51.472 1.038 RESID 158 (A): CB 19.001 19.001 20.735 -1.734 RESID 158 (A): H 8.382 8.382 8.006 0.376 RESID 159 (D): N 119.418 119.418 119.726 -0.308 RESID 159 (D): HA 4.590 4.590 4.935 -0.345 RESID 159 (D): CA 54.136 54.136 53.868 0.268 RESID 159 (D): CB 41.015 41.015 42.597 -1.583 RESID 159 (D): H 8.312 8.312 8.331 -0.019 RESID 160 (K): N 121.604 121.604 120.391 1.213 RESID 160 (K): HA 4.343 4.343 4.556 -0.213 RESID 160 (K): H 8.274 8.274 8.392 -0.118 RESID 161 (R): N 121.611 121.611 123.202 -1.591 RESID 161 (R): HA 4.327 4.327 4.422 -0.095 RESID 161 (R): H 8.430 8.430 8.855 -0.425 RESID 162 (G): N 109.606 109.606 111.316 -1.710 RESID 162 (G): CA 45.047 45.047 45.211 -0.164 RESID 162 (G): H 8.473 8.473 8.824 -0.351 RESID 163 (D): N 120.187 120.187 119.390 0.797 RESID 163 (D): HA 4.649 4.649 4.715 -0.066 RESID 163 (D): CA 54.151 54.151 54.151 0.000 RESID 163 (D): H 8.296 8.296 8.045 0.251 RESID 164 (G): N 108.816 108.816 109.659 -0.843 RESID 164 (G): CA 45.367 45.367 45.331 0.036 RESID 164 (G): H 8.458 8.458 8.524 -0.066 RESID 165 (L): N 121.195 121.195 120.842 0.353 RESID 165 (L): HA 4.316 4.316 3.998 0.318 RESID 165 (L): CA 55.000 55.000 55.269 -0.269 RESID 165 (L): CB 41.932 41.932 41.325 0.607 RESID 165 (L): H 8.137 8.137 7.905 0.232 RESID 166 (H): N 119.387 119.387 118.550 0.837 RESID 166 (H): HA 4.655 4.655 4.313 0.342 RESID 166 (H): CA 56.269 56.269 55.834 0.435 RESID 166 (H): CB 30.697 30.697 29.817 0.880 RESID 166 (H): H 8.270 8.270 8.232 0.038 RESID 167 (G): N 109.899 109.899 110.646 -0.747 RESID 167 (G): CA 45.105 45.105 44.981 0.124 RESID 167 (G): H 8.276 8.276 8.182 0.094 RESID 168 (I): N 119.597 119.597 124.819 -5.222 RESID 168 (I): HA 4.323 4.323 4.190 0.133 RESID 168 (I): CA 60.600 60.600 60.144 0.456 RESID 168 (I): CB 38.950 38.950 41.671 -2.721 RESID 168 (I): H 7.962 7.962 7.936 0.026 RESID 169 (V): N 127.578 127.578 124.687 2.891 RESID 169 (V): HA 4.280 4.280 3.850 0.430 RESID 169 (V): CA 61.317 61.317 63.150 -1.833 RESID 169 (V): CB 33.402 33.402 32.536 0.866 RESID 169 (V): H 9.011 9.011 8.095 0.916 RESID 170 (S): N 118.596 118.596 119.231 -0.635 RESID 170 (S): HA 5.140 5.140 4.648 0.492 RESID 170 (S): CA 55.985 55.985 56.950 -0.965 RESID 170 (S): CB 65.261 65.261 64.425 0.836 RESID 170 (S): H 8.242 8.242 8.052 0.190 RESID 171 (C): N 123.783 123.783 124.884 -1.101 RESID 171 (C): HA 4.181 4.181 4.165 0.016 RESID 171 (C): CA 59.844 59.844 60.706 -0.862 RESID 171 (C): CB 31.373 31.373 29.196 2.177 RESID 171 (C): H 8.894 8.894 8.558 0.336 RESID 172 (T): N 121.703 121.703 117.511 4.192 RESID 172 (T): HA 4.386 4.386 4.111 0.275 RESID 172 (T): CA 64.667 64.667 64.055 0.612 RESID 172 (T): CB 69.498 69.498 68.988 0.510 RESID 172 (T): H 8.788 8.788 8.247 0.541 RESID 173 (A): N 131.364 131.364 121.049 10.315 RESID 173 (A): HA 4.496 4.496 4.143 0.353 RESID 173 (A): CA 54.025 54.025 53.308 0.717 RESID 173 (A): CB 22.182 22.182 18.795 3.387 RESID 173 (A): H 9.680 9.680 7.834 1.846 RESID 174 (C): N 115.498 115.498 115.649 -0.151 RESID 174 (C): HA 4.968 4.968 4.559 0.409 RESID 174 (C): CA 58.094 58.094 58.767 -0.672 RESID 174 (C): CB 33.244 33.244 29.174 4.070 RESID 174 (C): H 8.470 8.470 7.531 0.939 RESID 175 (G): N 112.464 112.464 109.102 3.362 RESID 175 (G): CA 45.706 45.706 45.085 0.621 RESID 175 (G): H 7.884 7.884 8.025 -0.141 RESID 176 (Q): N 121.784 121.784 118.456 3.328 RESID 176 (Q): HA 4.376 4.376 4.511 -0.135 RESID 176 (Q): CA 56.291 56.291 54.371 1.920 RESID 176 (Q): CB 29.341 29.341 32.258 -2.917 RESID 176 (Q): H 8.723 8.723 7.872 0.851 RESID 177 (Q): N 122.900 122.900 122.659 0.241 RESID 177 (Q): HA 4.530 4.530 4.224 0.306 RESID 177 (Q): CA 56.550 56.550 56.222 0.328 RESID 177 (Q): CB 28.460 28.460 29.056 -0.596 RESID 177 (Q): H 8.721 8.721 8.527 0.194 RESID 178 (V): N 121.000 121.000 123.289 -2.289 RESID 178 (V): HA 4.524 4.524 3.863 0.661 RESID 178 (V): CA 59.877 59.877 62.466 -2.589 RESID 178 (V): H 8.689 8.689 8.403 0.286 RESID 179 (N): N 121.392 121.392 122.648 -1.256 RESID 179 (N): HA 4.876 4.876 4.314 0.562 RESID 179 (N): CA 52.149 52.149 54.048 -1.899 RESID 179 (N): CB 37.977 37.977 37.671 0.306 RESID 179 (N): H 8.635 8.635 8.051 0.584 RESID 181 (F): HA 4.460 4.460 4.374 0.086 RESID 181 (F): CA 56.998 56.998 58.667 -1.669 RESID 181 (F): CB 38.393 38.393 38.012 0.381 RESID 182 (Q): N 119.300 119.300 126.405 -7.105 RESID 182 (Q): HA 4.518 4.518 4.629 -0.111 RESID 182 (Q): CA 54.342 54.342 55.055 -0.713 RESID 182 (Q): CB 30.350 30.350 31.355 -1.005 RESID 182 (Q): H 7.494 7.494 8.153 -0.659 RESID 183 (K): N 124.516 124.516 126.950 -2.434 RESID 183 (K): HA 3.922 3.922 4.534 -0.612 RESID 183 (K): CA 58.312 58.312 56.505 1.807 RESID 183 (K): CB 32.286 32.286 32.332 -0.046 RESID 183 (K): H 8.779 8.779 8.844 -0.065 RESID 184 (D): N 116.500 116.500 118.739 -2.239 RESID 184 (D): HA 4.459 4.459 4.893 -0.434 RESID 184 (D): CA 54.536 54.536 54.651 -0.115 RESID 184 (D): CB 39.971 39.971 41.218 -1.247 RESID 184 (D): H 8.556 8.556 8.271 0.285 RESID 185 (S): N 111.505 111.505 114.823 -3.318 RESID 185 (S): HA 4.695 4.695 4.696 -0.001 RESID 185 (S): CA 59.747 59.747 58.527 1.220 RESID 185 (S): CB 65.198 65.198 63.923 1.275 RESID 185 (S): H 7.933 7.933 8.502 -0.569 RESID 186 (I): N 113.394 113.394 116.476 -3.082 RESID 186 (I): HA 4.886 4.886 4.944 -0.058 RESID 186 (I): CA 59.579 59.579 60.226 -0.647 RESID 186 (I): CB 41.812 41.812 40.820 0.992 RESID 186 (I): H 7.105 7.105 7.568 -0.463 RESID 187 (Y): N 119.098 119.098 119.822 -0.724 RESID 187 (Y): HA 4.523 4.523 5.143 -0.620 RESID 187 (Y): CA 57.260 57.260 56.186 1.074 RESID 187 (Y): CB 43.440 43.440 41.079 2.361 RESID 187 (Y): H 8.954 8.954 7.857 1.097 RESID 188 (R): N 118.502 118.502 122.211 -3.709 RESID 188 (R): HA 4.637 4.637 4.738 -0.101 RESID 188 (R): CA 54.752 54.752 56.314 -1.562 RESID 188 (R): CB 31.251 31.251 30.067 1.184 RESID 188 (R): H 8.412 8.412 8.607 -0.195 RESID 189 (H): N 126.596 126.596 127.188 -0.592 RESID 189 (H): HA 4.592 4.592 4.934 -0.342 RESID 189 (H): CA 55.721 55.721 56.129 -0.408 RESID 189 (H): CB 32.472 32.472 31.148 1.323 RESID 189 (H): H 9.813 9.813 9.136 0.677 RESID 190 (P): HA 4.298 4.298 4.560 -0.262 RESID 190 (P): CA 65.276 65.276 64.840 0.436 RESID 190 (P): CB 32.851 32.851 32.223 0.628 RESID 191 (S): N 110.003 110.003 113.570 -3.567 RESID 191 (S): HA 4.918 4.918 4.324 0.594 RESID 191 (S): CA 59.031 59.031 61.371 -2.340 RESID 191 (S): CB 65.104 65.104 63.362 1.742 RESID 191 (S): H 8.934 8.934 8.627 0.307 RESID 192 (L): N 120.959 120.959 113.702 7.257 RESID 192 (L): HA 4.129 4.129 5.030 -0.901 RESID 192 (L): CA 55.146 55.146 53.136 2.010 RESID 192 (L): CB 43.996 43.996 42.424 1.572 RESID 192 (L): H 8.649 8.649 7.006 1.643 RESID 193 (Q): N 108.600 108.600 119.399 -10.799 RESID 193 (Q): HA 3.905 3.905 4.104 -0.199 RESID 193 (Q): CA 56.814 56.814 56.611 0.203 RESID 193 (Q): CB 25.034 25.034 27.199 -2.165 RESID 193 (Q): H 8.465 8.465 7.840 0.625 RESID 194 (V): N 105.325 105.325 118.826 -13.501 RESID 194 (V): HA 4.550 4.550 4.503 0.047 RESID 194 (V): CA 58.641 58.641 59.924 -1.283 RESID 194 (V): H 6.256 6.256 7.894 -1.638 RESID 195 (L): N 123.100 123.100 122.260 0.840 RESID 195 (L): HA 4.816 4.816 4.782 0.034 RESID 195 (L): CA 58.182 58.182 54.434 3.748 RESID 195 (L): CB 43.570 43.570 43.078 0.492 RESID 195 (L): H 9.154 9.154 8.532 0.622 RESID 196 (I): N 124.396 124.396 117.000 7.396 RESID 196 (I): HA 6.352 6.352 4.845 1.507 RESID 196 (I): CA 59.230 59.230 58.318 0.912 RESID 196 (I): CB 43.270 43.270 41.817 1.453 RESID 196 (I): H 9.766 9.766 7.815 1.951 RESID 197 (C): N 121.500 121.500 114.793 6.707 RESID 197 (C): HA 5.262 5.262 5.232 0.030 RESID 197 (C): CA 56.703 56.703 56.017 0.686 RESID 197 (C): CB 33.300 33.300 31.456 1.844 RESID 197 (C): H 9.882 9.882 8.262 1.620 RESID 198 (K): N 117.995 117.995 121.866 -3.871 RESID 198 (K): HA 3.989 3.989 4.164 -0.175 RESID 198 (K): CA 59.660 59.660 60.141 -0.481 RESID 198 (K): CB 32.700 32.700 32.314 0.386 RESID 198 (K): H 8.089 8.089 8.501 -0.412 RESID 199 (N): N 119.200 119.200 117.505 1.695 RESID 199 (N): HA 4.514 4.514 4.607 -0.093 RESID 199 (N): CA 56.720 56.720 56.176 0.544 RESID 199 (N): CB 38.167 38.167 38.139 0.028 RESID 199 (N): H 8.356 8.356 8.646 -0.290 RESID 200 (C): N 126.600 126.600 119.343 7.257 RESID 200 (C): HA 4.181 4.181 3.990 0.191 RESID 200 (C): CA 65.495 65.495 63.213 2.282 RESID 200 (C): CB 28.182 28.182 26.071 2.111 RESID 200 (C): H 9.189 9.189 7.632 1.557 RESID 201 (F): N 121.962 121.962 120.353 1.609 RESID 201 (F): HA 3.870 3.870 4.120 -0.250 RESID 201 (F): CA 62.269 62.269 60.867 1.403 RESID 201 (F): CB 39.167 39.167 38.541 0.626 RESID 201 (F): H 8.826 8.826 8.296 0.530 RESID 202 (K): N 117.400 117.400 120.621 -3.221 RESID 202 (K): HA 3.698 3.698 3.943 -0.245 RESID 202 (K): CA 58.952 58.952 59.259 -0.307 RESID 202 (K): CB 31.542 31.542 32.056 -0.514 RESID 202 (K): H 8.512 8.512 8.053 0.459 RESID 203 (Y): N 120.400 120.400 120.418 -0.018 RESID 203 (Y): HA 4.414 4.414 4.226 0.188 RESID 203 (Y): CA 60.772 60.772 61.558 -0.786 RESID 203 (Y): CB 38.446 38.446 38.737 -0.291 RESID 203 (Y): H 8.133 8.133 7.799 0.334 RESID 204 (Y): N 121.783 121.783 117.772 4.011 RESID 204 (Y): HA 3.495 3.495 4.670 -1.175 RESID 204 (Y): CA 61.950 61.950 58.973 2.977 RESID 204 (Y): CB 38.492 38.492 37.588 0.904 RESID 204 (Y): H 8.765 8.765 7.508 1.257 RESID 205 (M): N 110.800 110.800 115.153 -4.353 RESID 205 (M): HA 4.349 4.349 4.188 0.161 RESID 205 (M): CA 53.505 53.505 57.930 -4.425 RESID 205 (M): CB 30.384 30.384 33.407 -3.023 RESID 205 (M): H 7.771 7.771 8.402 -0.631 RESID 206 (S): N 116.800 116.800 112.187 4.613 RESID 206 (S): HA 3.919 3.919 4.407 -0.488 RESID 206 (S): CA 61.621 61.621 60.046 1.575 RESID 206 (S): CB 62.611 62.611 64.482 -1.871 RESID 206 (S): H 7.581 7.581 8.252 -0.671 RESID 207 (D): N 117.400 117.400 121.588 -4.188 RESID 207 (D): HA 4.572 4.572 4.775 -0.203 RESID 207 (D): CA 53.099 53.099 53.345 -0.246 RESID 207 (D): CB 43.188 43.188 42.610 0.578 RESID 207 (D): H 7.085 7.085 8.142 -1.057 RESID 208 (D): N 119.405 119.405 122.366 -2.961 RESID 208 (D): HA 4.389 4.389 4.958 -0.569 RESID 208 (D): CA 53.900 53.900 53.407 0.493 RESID 208 (D): CB 41.349 41.349 42.810 -1.461 RESID 208 (D): H 8.439 8.439 8.446 -0.007 RESID 209 (I): N 124.698 124.698 120.326 4.372 RESID 209 (I): HA 4.000 4.000 4.291 -0.291 RESID 209 (I): CA 62.278 62.278 59.945 2.333 RESID 209 (I): CB 39.291 39.291 38.683 0.608 RESID 209 (I): H 8.128 8.128 8.380 -0.252 RESID 210 (S): N 126.703 126.703 119.209 7.494 RESID 210 (S): HA 4.365 4.365 4.684 -0.319 RESID 210 (S): CA 57.769 57.769 57.533 0.236 RESID 210 (S): CB 64.991 64.991 64.955 0.036 RESID 210 (S): H 8.815 8.815 8.529 0.286 RESID 211 (R): N 116.885 116.885 120.098 -3.213 RESID 211 (R): HA 5.042 5.042 5.056 -0.014 RESID 211 (R): CA 54.400 54.400 54.666 -0.266 RESID 211 (R): CB 34.284 34.284 31.248 3.036 RESID 211 (R): H 8.365 8.365 8.442 -0.077 RESID 212 (D): N 121.982 121.982 124.883 -2.901 RESID 212 (D): HA 4.615 4.615 4.504 0.111 RESID 212 (D): CA 52.222 52.222 54.465 -2.243 RESID 212 (D): CB 41.502 41.502 42.401 -0.899 RESID 212 (D): H 8.706 8.706 8.257 0.449 RESID 213 (S): N 114.164 114.164 115.413 -1.249 RESID 213 (S): HA 4.212 4.212 4.208 0.004 RESID 213 (S): CA 60.840 60.840 60.674 0.166 RESID 213 (S): CB 62.714 62.714 63.422 -0.708 RESID 213 (S): H 8.687 8.687 8.753 -0.066 RESID 214 (D): N 120.899 120.899 119.237 1.662 RESID 214 (D): HA 4.825 4.825 4.690 0.135 RESID 214 (D): CA 54.211 54.211 53.671 0.540 RESID 214 (D): CB 41.558 41.558 40.238 1.320 RESID 214 (D): H 8.193 8.193 7.784 0.409 RESID 215 (G): N 108.300 108.300 108.189 0.111 RESID 215 (G): CA 45.397 45.397 46.012 -0.615 RESID 215 (G): H 8.234 8.234 8.218 0.016 RESID 216 (M): N 120.002 120.002 117.453 2.549 RESID 216 (M): HA 4.972 4.972 4.493 0.479 RESID 216 (M): CA 53.151 53.151 54.696 -1.545 RESID 216 (M): CB 32.311 32.311 35.313 -3.002 RESID 216 (M): H 8.376 8.376 7.289 1.087 RESID 217 (D): N 127.300 127.300 119.633 7.667 RESID 217 (D): HA 4.966 4.966 4.867 0.099 RESID 217 (D): CA 55.569 55.569 54.288 1.281 RESID 217 (D): H 9.368 9.368 8.684 0.684 RESID 218 (E): N 114.400 114.400 125.324 -10.924 RESID 218 (E): HA 4.156 4.156 4.553 -0.397 RESID 218 (E): CA 55.850 55.850 56.004 -0.154 RESID 218 (E): H 8.583 8.583 8.555 0.028 RESID 219 (Q): N 115.500 115.500 117.199 -1.699 RESID 219 (Q): HA 4.311 4.311 4.510 -0.199 RESID 219 (Q): CA 55.346 55.346 55.255 0.091 RESID 219 (Q): H 7.158 7.158 7.691 -0.533 RESID 220 (C): N 122.600 122.600 117.879 4.721 RESID 220 (C): HA 4.077 4.077 5.354 -1.277 RESID 220 (C): CA 57.529 57.529 56.398 1.131 RESID 220 (C): CB 31.972 31.972 30.376 1.596 RESID 220 (C): H 8.248 8.248 8.431 -0.183 RESID 221 (R): N 130.363 130.363 123.781 6.582 RESID 221 (R): HA 4.067 4.067 4.520 -0.453 RESID 221 (R): CA 55.016 55.016 58.055 -3.039 RESID 221 (R): H 9.145 9.145 8.876 0.269 RESID 222 (W): N 124.200 124.200 120.717 3.483 RESID 222 (W): HA 4.436 4.436 4.696 -0.260 RESID 222 (W): CA 60.080 60.080 59.422 0.658 RESID 222 (W): CB 31.194 31.194 30.359 0.835 RESID 222 (W): H 9.689 9.689 8.291 1.398 RESID 223 (C): N 116.297 116.297 111.048 5.249 RESID 223 (C): HA 5.091 5.091 4.965 0.126 RESID 223 (C): CA 59.102 59.102 56.338 2.764 RESID 223 (C): CB 32.338 32.338 27.547 4.792 RESID 223 (C): H 8.822 8.822 7.689 1.133 RESID 224 (A): N 123.112 123.112 123.565 -0.453 RESID 224 (A): HA 4.406 4.406 4.382 0.024 RESID 224 (A): CA 52.851 52.851 53.404 -0.553 RESID 224 (A): CB 17.720 17.720 17.819 -0.099 RESID 224 (A): H 8.787 8.787 8.324 0.463 RESID 225 (E): N 118.300 118.300 120.427 -2.127 RESID 225 (E): HA 5.308 5.308 4.461 0.847 RESID 225 (E): CA 53.299 53.299 55.767 -2.468 RESID 225 (E): H 8.541 8.541 8.205 0.336 RESID 226 (G): N 111.995 111.995 110.181 1.814 RESID 226 (G): CA 44.403 44.403 44.757 -0.354 RESID 226 (G): H 9.837 9.837 8.480 1.357 RESID 227 (G): N 106.600 106.600 107.474 -0.874 RESID 227 (G): CA 44.971 44.971 44.066 0.905 RESID 227 (G): H 7.772 7.772 8.230 -0.458 RESID 228 (N): N 124.277 124.277 119.188 5.089 RESID 228 (N): HA 5.081 5.081 4.463 0.618 RESID 228 (N): CA 53.100 53.100 53.847 -0.747 RESID 228 (N): CB 38.084 38.084 38.316 -0.232 RESID 228 (N): H 8.876 8.876 8.541 0.335 RESID 229 (L): N 123.050 123.050 121.958 1.092 RESID 229 (L): HA 4.600 4.600 4.824 -0.224 RESID 229 (L): CA 54.362 54.362 53.456 0.906 RESID 229 (L): CB 43.500 43.500 43.313 0.187 RESID 229 (L): H 8.901 8.901 8.007 0.894 RESID 230 (I): N 123.552 123.552 123.520 0.032 RESID 230 (I): HA 4.485 4.485 4.053 0.432 RESID 230 (I): CA 60.700 60.700 61.102 -0.402 RESID 230 (I): CB 37.399 37.399 38.173 -0.774 RESID 230 (I): H 9.406 9.406 9.221 0.185 RESID 231 (C): N 124.637 124.637 127.555 -2.918 RESID 231 (C): HA 4.875 4.875 5.163 -0.288 RESID 231 (C): CA 58.359 58.359 59.164 -0.805 RESID 231 (C): CB 29.434 29.434 29.140 0.294 RESID 231 (C): H 8.809 8.809 8.596 0.213 RESID 232 (C): N 125.697 125.697 125.078 0.619 RESID 232 (C): HA 4.284 4.284 4.927 -0.643 RESID 232 (C): CA 61.884 61.884 57.495 4.389 RESID 232 (C): CB 31.170 31.170 29.519 1.651 RESID 232 (C): H 8.579 8.579 8.508 0.071 RESID 233 (D): N 123.600 123.600 125.217 -1.617 RESID 233 (D): HA 4.757 4.757 4.656 0.101 RESID 233 (D): CA 56.989 56.989 54.377 2.612 RESID 233 (D): CB 41.629 41.629 40.172 1.456 RESID 233 (D): H 8.577 8.577 8.327 0.250 RESID 234 (F): N 122.100 122.100 117.029 5.071 RESID 234 (F): HA 4.526 4.526 4.544 -0.018 RESID 234 (F): CA 59.909 59.909 58.255 1.654 RESID 234 (F): CB 41.849 41.849 40.080 1.769 RESID 234 (F): H 10.432 10.432 7.372 3.060 RESID 235 (C): N 124.300 124.300 117.544 6.756 RESID 235 (C): HA 5.156 5.156 4.697 0.459 RESID 235 (C): CA 58.045 58.045 57.941 0.104 RESID 235 (C): CB 31.407 31.407 27.679 3.728 RESID 235 (C): H 8.476 8.476 7.921 0.555 RESID 236 (H): N 112.598 112.598 118.492 -5.894 RESID 236 (H): HA 4.983 4.983 4.176 0.807 RESID 236 (H): CA 55.398 55.398 56.750 -1.352 RESID 236 (H): CB 30.257 30.257 27.909 2.348 RESID 236 (H): H 6.699 6.699 7.839 -1.140 RESID 237 (N): N 123.600 123.600 118.684 4.916 RESID 237 (N): HA 4.801 4.801 4.834 -0.033 RESID 237 (N): CA 55.616 55.616 52.755 2.861 RESID 237 (N): H 9.097 9.097 7.902 1.195 RESID 238 (A): N 122.000 122.000 124.738 -2.738 RESID 238 (A): HA 5.409 5.409 5.205 0.204 RESID 238 (A): CA 50.364 50.364 50.080 0.284 RESID 238 (A): CB 25.070 25.070 22.019 3.051 RESID 238 (A): H 9.885 9.885 8.461 1.424 RESID 239 (F): N 116.707 116.707 121.600 -4.893 RESID 239 (F): HA 6.028 6.028 5.154 0.874 RESID 239 (F): CA 56.217 56.217 56.146 0.071 RESID 239 (F): CB 44.664 44.664 42.533 2.131 RESID 239 (F): H 9.450 9.450 9.157 0.293 RESID 240 (C): N 126.682 126.682 124.787 1.895 RESID 240 (C): HA 5.622 5.622 4.728 0.894 RESID 240 (C): CA 57.342 57.342 57.800 -0.458 RESID 240 (C): CB 32.257 32.257 29.296 2.961 RESID 240 (C): H 11.309 11.309 9.530 1.779 RESID 241 (K): N 117.865 117.865 124.177 -6.312 RESID 241 (K): HA 3.849 3.849 3.927 -0.078 RESID 241 (K): CA 60.070 60.070 60.168 -0.098 RESID 241 (K): CB 32.798 32.798 32.446 0.352 RESID 241 (K): H 8.230 8.230 8.858 -0.628 RESID 242 (K): N 117.949 117.949 118.473 -0.524 RESID 242 (K): HA 3.978 3.978 4.089 -0.111 RESID 242 (K): CA 60.370 60.370 59.011 1.359 RESID 242 (K): CB 32.316 32.316 32.056 0.260 RESID 242 (K): H 7.945 7.945 8.549 -0.604 RESID 243 (C): N 125.305 125.305 116.996 8.309 RESID 243 (C): HA 3.742 3.742 4.243 -0.501 RESID 243 (C): CA 64.827 64.827 62.330 2.497 RESID 243 (C): CB 28.241 28.241 27.078 1.163 RESID 243 (C): H 9.297 9.297 7.624 1.673 RESID 244 (I): N 119.687 119.687 121.785 -2.098 RESID 244 (I): HA 3.607 3.607 4.106 -0.499 RESID 244 (I): CA 65.950 65.950 63.814 2.136 RESID 244 (I): H 7.997 7.997 7.645 0.352 RESID 245 (L): N 120.280 120.280 121.395 -1.115 RESID 245 (L): HA 3.685 3.685 4.413 -0.728 RESID 245 (L): CA 58.235 58.235 57.718 0.517 RESID 245 (L): CB 41.958 41.958 41.757 0.201 RESID 245 (L): H 8.810 8.810 8.868 -0.058 RESID 246 (R): N 116.901 116.901 117.685 -0.784 RESID 246 (R): HA 3.817 3.817 4.127 -0.309 RESID 246 (R): CA 58.980 58.980 57.952 1.028 RESID 246 (R): CB 30.600 30.600 30.043 0.557 RESID 246 (R): H 8.086 8.086 7.607 0.479 RESID 247 (N): N 111.200 111.200 115.595 -4.395 RESID 247 (N): HA 4.603 4.603 4.478 0.125 RESID 247 (N): CA 55.808 55.808 54.743 1.065 RESID 247 (N): CB 42.484 42.484 38.968 3.516 RESID 247 (N): H 7.136 7.136 8.154 -1.018 RESID 248 (L): N 118.807 118.807 117.461 1.346 RESID 248 (L): HA 4.814 4.814 4.426 0.388 RESID 248 (L): CA 55.189 55.189 55.220 -0.031 RESID 248 (L): CB 43.698 43.698 43.653 0.045 RESID 248 (L): H 8.515 8.515 7.968 0.547 RESID 249 (G): N 108.000 108.000 105.937 2.063 RESID 249 (G): CA 44.628 44.628 44.741 -0.113 RESID 249 (G): H 7.955 7.955 7.816 0.139 RESID 250 (R): N 117.797 117.797 121.866 -4.069 RESID 250 (R): HA 3.843 3.843 4.277 -0.434 RESID 250 (R): CA 58.682 58.682 57.919 0.763 RESID 250 (R): CB 29.860 29.860 30.241 -0.381 RESID 250 (R): H 8.559 8.559 8.613 -0.054 RESID 251 (K): N 120.900 120.900 119.457 1.443 RESID 251 (K): HA 4.156 4.156 4.032 0.124 RESID 251 (K): CA 59.156 59.156 59.555 -0.399 RESID 251 (K): CB 31.360 31.360 31.527 -0.167 RESID 251 (K): H 8.655 8.655 8.505 0.150 RESID 252 (E): N 122.000 122.000 118.696 3.304 RESID 252 (E): HA 4.351 4.351 4.135 0.216 RESID 252 (E): CA 58.582 58.582 59.382 -0.800 RESID 252 (E): CB 28.400 28.400 29.325 -0.925 RESID 252 (E): H 7.705 7.705 8.304 -0.599 RESID 253 (L): N 117.400 117.400 121.051 -3.651 RESID 253 (L): HA 3.917 3.917 3.816 0.101 RESID 253 (L): CA 57.998 57.998 58.125 -0.127 RESID 253 (L): CB 41.482 41.482 41.799 -0.317 RESID 253 (L): H 7.285 7.285 7.610 -0.325 RESID 254 (S): N 112.100 112.100 113.612 -1.512 RESID 254 (S): HA 4.107 4.107 4.194 -0.087 RESID 254 (S): CA 61.603 61.603 61.976 -0.373 RESID 254 (S): CB 62.622 62.622 63.178 -0.556 RESID 254 (S): H 8.326 8.326 8.162 0.164 RESID 255 (T): N 118.151 118.151 118.213 -0.062 RESID 255 (T): HA 4.026 4.026 4.105 -0.079 RESID 255 (T): CA 66.261 66.261 66.359 -0.098 RESID 255 (T): CB 68.735 68.735 68.799 -0.064 RESID 255 (T): H 7.972 7.972 8.035 -0.063 RESID 256 (I): N 120.100 120.100 122.627 -2.527 RESID 256 (I): HA 3.463 3.463 3.655 -0.192 RESID 256 (I): CA 64.774 64.774 64.956 -0.182 RESID 256 (I): CB 37.741 37.741 37.370 0.372 RESID 256 (I): H 7.868 7.868 8.601 -0.733 RESID 257 (M): N 114.876 114.876 115.614 -0.738 RESID 257 (M): HA 4.211 4.211 4.087 0.124 RESID 257 (M): CA 55.691 55.691 58.031 -2.340 RESID 257 (M): CB 32.000 32.000 32.323 -0.323 RESID 257 (M): H 7.606 7.606 7.239 0.367 RESID 258 (D): N 119.976 119.976 118.431 1.545 RESID 258 (D): HA 4.538 4.538 4.756 -0.218 RESID 258 (D): CA 54.912 54.912 53.774 1.138 RESID 258 (D): CB 41.500 41.500 40.447 1.053 RESID 258 (D): H 7.444 7.444 7.645 -0.201 RESID 259 (E): N 124.388 124.388 122.871 1.517 RESID 259 (E): HA 4.287 4.287 4.526 -0.239 RESID 259 (E): CA 57.571 57.571 55.258 2.313 RESID 259 (E): CB 29.542 29.542 29.688 -0.146 RESID 259 (E): H 8.559 8.559 8.254 0.305 RESID 260 (N): N 117.201 117.201 118.235 -1.034 RESID 260 (N): HA 4.742 4.742 4.465 0.277 RESID 260 (N): CA 53.743 53.743 54.243 -0.500 RESID 260 (N): CB 38.918 38.918 37.575 1.343 RESID 260 (N): H 8.673 8.673 8.781 -0.108 RESID 261 (N): N 117.900 117.900 112.089 5.811 RESID 261 (N): HA 4.985 4.985 4.324 0.661 RESID 261 (N): CA 52.302 52.302 54.532 -2.230 RESID 261 (N): CB 40.614 40.614 36.851 3.763 RESID 261 (N): H 7.956 7.956 8.741 -0.785 RESID 262 (Q): N 121.500 121.500 115.579 5.921 RESID 262 (Q): HA 4.608 4.608 4.108 0.500 RESID 262 (Q): CA 55.776 55.776 54.850 0.926 RESID 262 (Q): CB 30.558 30.558 29.854 0.704 RESID 262 (Q): H 8.493 8.493 7.771 0.722 RESID 263 (W): N 128.056 128.056 124.139 3.917 RESID 263 (W): HA 4.971 4.971 5.122 -0.151 RESID 263 (W): CA 58.097 58.097 57.316 0.781 RESID 263 (W): CB 30.493 30.493 29.562 0.931 RESID 263 (W): H 10.497 10.497 8.062 2.434 RESID 264 (Y): N 126.600 126.600 126.137 0.463 RESID 264 (Y): HA 4.402 4.402 4.238 0.164 RESID 264 (Y): CA 56.671 56.671 60.020 -3.349 RESID 264 (Y): CB 39.008 39.008 39.745 -0.737 RESID 264 (Y): H 7.545 7.545 8.059 -0.514 RESID 265 (C): N 124.622 124.622 114.319 10.303 RESID 265 (C): H 8.586 8.586 8.401 0.185 RESID 266 (Y): HA 4.192 4.192 4.823 -0.631 RESID 266 (Y): CA 57.715 57.715 56.815 0.901 RESID 266 (Y): CB 37.920 37.920 36.659 1.261 RESID 267 (I): N 119.504 119.504 119.789 -0.285 RESID 267 (I): HA 3.950 3.950 4.728 -0.778 RESID 267 (I): CA 61.249 61.249 60.967 0.282 RESID 267 (I): CB 35.533 35.533 38.533 -3.001 RESID 267 (I): H 9.160 9.160 7.508 1.652 RESID 268 (C): N 124.100 124.100 118.351 5.749 RESID 268 (C): HA 3.814 3.814 4.161 -0.347 RESID 268 (C): CA 65.300 65.300 61.665 3.635 RESID 268 (C): CB 29.721 29.721 27.071 2.650 RESID 268 (C): H 7.818 7.818 8.237 -0.419 RESID 269 (H): N 117.127 117.127 111.150 5.977 RESID 269 (H): HA 5.129 5.129 4.660 0.469 RESID 269 (H): CA 52.161 52.161 53.046 -0.885 RESID 269 (H): CB 31.192 31.192 28.797 2.396 RESID 269 (H): H 8.953 8.953 7.789 1.164 RESID 270 (P): HA 4.942 4.942 4.443 0.499 RESID 270 (P): CA 63.308 63.308 63.485 -0.177 RESID 270 (P): CB 32.642 32.642 31.496 1.146 RESID 271 (E): N 123.504 123.504 122.690 0.814 RESID 271 (E): HA 4.020 4.020 4.384 -0.364 RESID 271 (E): CA 61.869 61.869 57.904 3.966 RESID 271 (E): CB 27.051 27.051 28.862 -1.811 RESID 271 (E): H 8.402 8.402 8.161 0.241 RESID 272 (P): HA 4.542 4.542 4.519 0.023 RESID 272 (P): CA 65.359 65.359 63.523 1.836 RESID 272 (P): CB 32.142 32.142 31.415 0.727 RESID 273 (L): N 112.296 112.296 114.391 -2.095 RESID 273 (L): HA 4.474 4.474 4.921 -0.447 RESID 273 (L): CB 41.542 41.542 41.483 0.059 RESID 273 (L): H 8.090 8.090 7.464 0.626 RESID 274 (L): N 121.388 121.388 122.847 -1.459 RESID 274 (L): HA 4.027 4.027 3.918 0.109 RESID 274 (L): CA 59.301 59.301 59.628 -0.327 RESID 274 (L): CB 42.100 42.100 41.776 0.324 RESID 274 (L): H 7.823 7.823 8.078 -0.255 RESID 275 (D): N 118.600 118.600 118.788 -0.188 RESID 275 (D): HA 4.541 4.541 4.321 0.220 RESID 275 (D): CA 57.703 57.703 57.345 0.358 RESID 275 (D): CB 39.443 39.443 40.688 -1.245 RESID 275 (D): H 8.694 8.694 8.447 0.247 RESID 276 (L): N 123.192 123.192 120.791 2.401 RESID 276 (L): HA 4.392 4.392 3.945 0.447 RESID 276 (L): CA 57.971 57.971 57.974 -0.002 RESID 276 (L): CB 42.542 42.542 42.185 0.357 RESID 276 (L): H 8.013 8.013 7.348 0.665 RESID 277 (V): N 126.898 126.898 118.614 8.284 RESID 277 (V): HA 3.855 3.855 3.525 0.330 RESID 277 (V): CA 66.663 66.663 67.011 -0.348 RESID 277 (V): CB 32.058 32.058 31.443 0.615 RESID 277 (V): H 8.781 8.781 7.887 0.894 RESID 278 (T): N 117.500 117.500 116.080 1.420 RESID 278 (T): HA 4.030 4.030 3.888 0.142 RESID 278 (T): CA 66.589 66.589 67.083 -0.494 RESID 278 (T): CB 68.410 68.410 68.538 -0.128 RESID 278 (T): H 8.722 8.722 8.162 0.560 RESID 279 (A): N 124.700 124.700 123.930 0.770 RESID 279 (A): HA 4.261 4.261 4.089 0.172 RESID 279 (A): CA 55.296 55.296 54.993 0.303 RESID 279 (A): CB 17.949 17.949 17.962 -0.013 RESID 279 (A): H 8.239 8.239 7.808 0.431 RESID 280 (C): N 119.276 119.276 117.482 1.794 RESID 280 (C): HA 4.114 4.114 3.864 0.250 RESID 280 (C): CA 62.103 62.103 63.952 -1.849 RESID 280 (C): CB 26.496 26.496 27.896 -1.400 RESID 280 (C): H 8.128 8.128 7.769 0.359 RESID 281 (N): N 118.000 118.000 118.223 -0.223 RESID 281 (N): HA 4.560 4.560 4.574 -0.014 RESID 281 (N): CA 56.139 56.139 56.596 -0.458 RESID 281 (N): CB 36.965 36.965 38.057 -1.092 RESID 281 (N): H 8.725 8.725 8.010 0.715 RESID 282 (S): N 116.601 116.601 116.967 -0.366 RESID 282 (S): HA 4.363 4.363 4.207 0.156 RESID 282 (S): CA 61.899 61.899 61.749 0.150 RESID 282 (S): CB 62.630 62.630 63.105 -0.475 RESID 282 (S): H 8.542 8.542 7.742 0.800 RESID 283 (V): N 123.272 123.272 121.766 1.506 RESID 283 (V): HA 3.677 3.677 3.645 0.032 RESID 283 (V): CA 66.508 66.508 65.960 0.548 RESID 283 (V): CB 31.218 31.218 30.943 0.275 RESID 283 (V): H 7.990 7.990 7.919 0.071 RESID 284 (F): N 118.594 118.594 119.542 -0.948 RESID 284 (F): HA 4.013 4.013 4.319 -0.306 RESID 284 (F): CA 63.500 63.500 61.526 1.974 RESID 284 (F): CB 38.996 38.996 38.320 0.676 RESID 284 (F): H 8.190 8.190 8.101 0.089 RESID 285 (E): N 120.905 120.905 120.346 0.559 RESID 285 (E): HA 4.205 4.205 4.034 0.171 RESID 285 (E): CA 59.214 59.214 60.012 -0.798 RESID 285 (E): CB 29.500 29.500 29.503 -0.003 RESID 285 (E): H 8.699 8.699 8.911 -0.212 RESID 286 (N): N 117.997 117.997 118.065 -0.068 RESID 286 (N): HA 4.595 4.595 4.652 -0.057 RESID 286 (N): CA 55.615 55.615 56.476 -0.861 RESID 286 (N): CB 38.852 38.852 39.029 -0.177 RESID 286 (N): H 8.082 8.082 8.182 -0.100 RESID 287 (L): N 120.800 120.800 122.136 -1.336 RESID 287 (L): HA 4.117 4.117 4.307 -0.190 RESID 287 (L): CA 57.798 57.798 58.267 -0.469 RESID 287 (L): H 7.904 7.904 8.699 -0.795 RESID 288 (E): N 118.200 118.200 119.223 -1.023 RESID 288 (E): HA 4.079 4.079 3.887 0.192 RESID 288 (E): CA 58.997 58.997 60.142 -1.145 RESID 288 (E): CB 29.242 29.242 29.398 -0.156 RESID 288 (E): H 8.157 8.157 8.539 -0.382 RESID 289 (Q): N 117.400 117.400 118.514 -1.114 RESID 289 (Q): HA 4.174 4.174 4.107 0.067 RESID 289 (Q): CA 57.989 57.989 58.513 -0.524 RESID 289 (Q): CB 28.080 28.080 28.398 -0.318 RESID 289 (Q): H 7.869 7.869 7.761 0.108 RESID 290 (L): N 121.000 121.000 121.812 -0.812 RESID 290 (L): HA 4.173 4.173 3.801 0.372 RESID 290 (L): CA 57.138 57.138 57.809 -0.671 RESID 290 (L): CB 42.000 42.000 41.683 0.317 RESID 290 (L): H 7.968 7.968 7.694 0.274 RESID 291 (L): N 118.900 118.900 119.543 -0.643 RESID 291 (L): HA 4.241 4.241 4.001 0.240 RESID 291 (L): CA 56.360 56.360 57.382 -1.022 RESID 291 (L): CB 41.472 41.472 42.292 -0.820 RESID 291 (L): H 8.154 8.154 7.790 0.364 RESID 292 (Q): N 117.993 117.993 115.001 2.992 RESID 292 (Q): HA 4.272 4.272 4.514 -0.242 RESID 292 (Q): CA 56.632 56.632 54.954 1.678 RESID 292 (Q): CB 28.584 28.584 29.370 -0.787 RESID 292 (Q): H 7.896 7.896 7.576 0.320 RESID 293 (Q): N 118.889 118.889 120.777 -1.888 RESID 293 (Q): HA 4.269 4.269 4.463 -0.194 RESID 293 (Q): CA 56.454 56.454 56.307 0.147 RESID 293 (Q): CB 29.069 29.069 29.977 -0.908 RESID 293 (Q): H 8.091 8.091 7.441 0.650 RESID 294 (N): N 118.604 118.604 122.292 -3.688 RESID 294 (N): HA 4.759 4.759 4.806 -0.047 RESID 294 (N): CA 53.221 53.221 54.193 -0.972 RESID 294 (N): CB 38.733 38.733 38.515 0.218 RESID 294 (N): H 8.273 8.273 8.399 -0.126 RESID 295 (K): N 121.685 121.685 121.663 0.022 RESID 295 (K): HA 4.360 4.360 4.478 -0.118 RESID 295 (K): CA 56.173 56.173 56.608 -0.435 RESID 295 (K): CB 32.535 32.535 32.428 0.107 RESID 295 (K): H 8.089 8.089 8.328 -0.239 N HA C CA CB H RESID 157 (M): ----- 0.387 ----- -0.498 ----- ----- RESID 158 (A): 3.551 -0.174 ----- 1.038 -1.734 0.376 RESID 159 (D): -0.308 -0.345 ----- 0.268 -1.583 -0.019 RESID 160 (K): 1.213 -0.213 ----- ----- ----- -0.118 RESID 161 (R): -1.591 -0.095 ----- ----- ----- -0.425 RESID 162 (G): -1.710 ----- ----- -0.164 ----- -0.351 RESID 163 (D): 0.797 -0.066 ----- 0.000 ----- 0.251 RESID 164 (G): -0.843 ----- ----- 0.036 ----- -0.066 RESID 165 (L): 0.353 0.318 ----- -0.269 0.607 0.232 RESID 166 (H): 0.837 0.342 ----- 0.435 0.880 0.038 RESID 167 (G): -0.747 ----- ----- 0.124 ----- 0.094 RESID 168 (I): -5.222 0.133 ----- 0.456 -2.721 0.026 RESID 169 (V): 2.891 0.430 ----- -1.833 0.866 0.916 RESID 170 (S): -0.635 0.492 ----- -0.965 0.836 0.190 RESID 171 (C): -1.101 0.016 ----- -0.862 2.177 0.336 RESID 172 (T): 4.192 0.275 ----- 0.612 0.510 0.541 RESID 173 (A): 10.315 0.353 ----- 0.717 3.387 1.846 RESID 174 (C): -0.151 0.409 ----- -0.672 4.070 0.939 RESID 175 (G): 3.362 ----- ----- 0.621 ----- -0.141 RESID 176 (Q): 3.328 -0.135 ----- 1.920 -2.917 0.851 RESID 177 (Q): 0.241 0.306 ----- 0.328 -0.596 0.194 RESID 178 (V): -2.289 0.661 ----- -2.589 ----- 0.286 RESID 179 (N): -1.256 0.562 ----- -1.899 0.306 0.584 RESID 181 (F): ----- 0.086 ----- -1.669 0.381 ----- RESID 182 (Q): -7.105 -0.111 ----- -0.713 -1.005 -0.659 RESID 183 (K): -2.434 -0.612 ----- 1.807 -0.046 -0.065 RESID 184 (D): -2.239 -0.434 ----- -0.115 -1.247 0.285 RESID 185 (S): -3.318 -0.001 ----- 1.220 1.275 -0.569 RESID 186 (I): -3.082 -0.058 ----- -0.647 0.992 -0.463 RESID 187 (Y): -0.724 -0.620 ----- 1.074 2.361 1.097 RESID 188 (R): -3.709 -0.101 ----- -1.562 1.184 -0.195 RESID 189 (H): -0.592 -0.342 ----- -0.408 1.323 0.677 RESID 190 (P): ----- -0.262 ----- 0.436 0.628 ----- RESID 191 (S): -3.567 0.594 ----- -2.340 1.742 0.307 RESID 192 (L): 7.257 -0.901 ----- 2.010 1.572 1.643 RESID 193 (Q): -10.799 -0.199 ----- 0.203 -2.165 0.625 RESID 194 (V): -13.501 0.047 ----- -1.283 ----- -1.638 RESID 195 (L): 0.840 0.034 ----- 3.748 0.492 0.622 RESID 196 (I): 7.396 1.507 ----- 0.912 1.453 1.951 RESID 197 (C): 6.707 0.030 ----- 0.686 1.844 1.620 RESID 198 (K): -3.871 -0.175 ----- -0.481 0.386 -0.412 RESID 199 (N): 1.695 -0.093 ----- 0.544 0.028 -0.290 RESID 200 (C): 7.257 0.191 ----- 2.282 2.111 1.557 RESID 201 (F): 1.609 -0.250 ----- 1.403 0.626 0.530 RESID 202 (K): -3.221 -0.245 ----- -0.307 -0.514 0.459 RESID 203 (Y): -0.018 0.188 ----- -0.786 -0.291 0.334 RESID 204 (Y): 4.011 -1.175 ----- 2.977 0.904 1.257 RESID 205 (M): -4.353 0.161 ----- -4.425 -3.023 -0.631 RESID 206 (S): 4.613 -0.488 ----- 1.575 -1.871 -0.671 RESID 207 (D): -4.188 -0.203 ----- -0.246 0.578 -1.057 RESID 208 (D): -2.961 -0.569 ----- 0.493 -1.461 -0.007 RESID 209 (I): 4.372 -0.291 ----- 2.333 0.608 -0.252 RESID 210 (S): 7.494 -0.319 ----- 0.236 0.036 0.286 RESID 211 (R): -3.213 -0.014 ----- -0.266 3.036 -0.077 RESID 212 (D): -2.901 0.111 ----- -2.243 -0.899 0.449 RESID 213 (S): -1.249 0.004 ----- 0.166 -0.708 -0.066 RESID 214 (D): 1.662 0.135 ----- 0.540 1.320 0.409 RESID 215 (G): 0.111 ----- ----- -0.615 ----- 0.016 RESID 216 (M): 2.549 0.479 ----- -1.545 -3.002 1.087 RESID 217 (D): 7.667 0.099 ----- 1.281 ----- 0.684 RESID 218 (E): -10.924 -0.397 ----- -0.154 ----- 0.028 RESID 219 (Q): -1.699 -0.199 ----- 0.091 ----- -0.533 RESID 220 (C): 4.721 -1.277 ----- 1.131 1.596 -0.183 RESID 221 (R): 6.582 -0.453 ----- -3.039 ----- 0.269 RESID 222 (W): 3.483 -0.260 ----- 0.658 0.835 1.398 RESID 223 (C): 5.249 0.126 ----- 2.764 4.792 1.133 RESID 224 (A): -0.453 0.024 ----- -0.553 -0.099 0.463 RESID 225 (E): -2.127 0.847 ----- -2.468 ----- 0.336 RESID 226 (G): 1.814 ----- ----- -0.354 ----- 1.357 RESID 227 (G): -0.874 ----- ----- 0.905 ----- -0.458 RESID 228 (N): 5.089 0.618 ----- -0.747 -0.232 0.335 RESID 229 (L): 1.092 -0.224 ----- 0.906 0.187 0.894 RESID 230 (I): 0.032 0.432 ----- -0.402 -0.774 0.185 RESID 231 (C): -2.918 -0.288 ----- -0.805 0.294 0.213 RESID 232 (C): 0.619 -0.643 ----- 4.389 1.651 0.071 RESID 233 (D): -1.617 0.101 ----- 2.612 1.456 0.250 RESID 234 (F): 5.071 -0.018 ----- 1.654 1.769 3.060 RESID 235 (C): 6.756 0.459 ----- 0.104 3.728 0.555 RESID 236 (H): -5.894 0.807 ----- -1.352 2.348 -1.140 RESID 237 (N): 4.916 -0.033 ----- 2.861 ----- 1.195 RESID 238 (A): -2.738 0.204 ----- 0.284 3.051 1.424 RESID 239 (F): -4.893 0.874 ----- 0.071 2.131 0.293 RESID 240 (C): 1.895 0.894 ----- -0.458 2.961 1.779 RESID 241 (K): -6.312 -0.078 ----- -0.098 0.352 -0.628 RESID 242 (K): -0.524 -0.111 ----- 1.359 0.260 -0.604 RESID 243 (C): 8.309 -0.501 ----- 2.497 1.163 1.673 RESID 244 (I): -2.098 -0.499 ----- 2.136 ----- 0.352 RESID 245 (L): -1.115 -0.728 ----- 0.517 0.201 -0.058 RESID 246 (R): -0.784 -0.309 ----- 1.028 0.557 0.479 RESID 247 (N): -4.395 0.125 ----- 1.065 3.516 -1.018 RESID 248 (L): 1.346 0.388 ----- -0.031 0.045 0.547 RESID 249 (G): 2.063 ----- ----- -0.113 ----- 0.139 RESID 250 (R): -4.069 -0.434 ----- 0.763 -0.381 -0.054 RESID 251 (K): 1.443 0.124 ----- -0.399 -0.167 0.150 RESID 252 (E): 3.304 0.216 ----- -0.800 -0.925 -0.599 RESID 253 (L): -3.651 0.101 ----- -0.127 -0.317 -0.325 RESID 254 (S): -1.512 -0.087 ----- -0.373 -0.556 0.164 RESID 255 (T): -0.062 -0.079 ----- -0.098 -0.064 -0.063 RESID 256 (I): -2.527 -0.192 ----- -0.182 0.372 -0.733 RESID 257 (M): -0.738 0.124 ----- -2.340 -0.323 0.367 RESID 258 (D): 1.545 -0.218 ----- 1.138 1.053 -0.201 RESID 259 (E): 1.517 -0.239 ----- 2.313 -0.146 0.305 RESID 260 (N): -1.034 0.277 ----- -0.500 1.343 -0.108 RESID 261 (N): 5.811 0.661 ----- -2.230 3.763 -0.785 RESID 262 (Q): 5.921 0.500 ----- 0.926 0.704 0.722 RESID 263 (W): 3.917 -0.151 ----- 0.781 0.931 2.434 RESID 264 (Y): 0.463 0.164 ----- -3.349 -0.737 -0.514 RESID 265 (C): 10.303 ----- ----- ----- ----- 0.185 RESID 266 (Y): ----- -0.631 ----- 0.901 1.261 ----- RESID 267 (I): -0.285 -0.778 ----- 0.282 -3.001 1.652 RESID 268 (C): 5.749 -0.347 ----- 3.635 2.650 -0.419 RESID 269 (H): 5.977 0.469 ----- -0.885 2.396 1.164 RESID 270 (P): ----- 0.499 ----- -0.177 1.146 ----- RESID 271 (E): 0.814 -0.364 ----- 3.966 -1.811 0.241 RESID 272 (P): ----- 0.023 ----- 1.836 0.727 ----- RESID 273 (L): -2.095 -0.447 ----- ----- 0.059 0.626 RESID 274 (L): -1.459 0.109 ----- -0.327 0.324 -0.255 RESID 275 (D): -0.188 0.220 ----- 0.358 -1.245 0.247 RESID 276 (L): 2.401 0.447 ----- -0.002 0.357 0.665 RESID 277 (V): 8.284 0.330 ----- -0.348 0.615 0.894 RESID 278 (T): 1.420 0.142 ----- -0.494 -0.128 0.560 RESID 279 (A): 0.770 0.172 ----- 0.303 -0.013 0.431 RESID 280 (C): 1.794 0.250 ----- -1.849 -1.400 0.359 RESID 281 (N): -0.223 -0.014 ----- -0.458 -1.092 0.715 RESID 282 (S): -0.366 0.156 ----- 0.150 -0.475 0.800 RESID 283 (V): 1.506 0.032 ----- 0.548 0.275 0.071 RESID 284 (F): -0.948 -0.306 ----- 1.974 0.676 0.089 RESID 285 (E): 0.559 0.171 ----- -0.798 -0.003 -0.212 RESID 286 (N): -0.068 -0.057 ----- -0.861 -0.177 -0.100 RESID 287 (L): -1.336 -0.190 ----- -0.469 ----- -0.795 RESID 288 (E): -1.023 0.192 ----- -1.145 -0.156 -0.382 RESID 289 (Q): -1.114 0.067 ----- -0.524 -0.318 0.108 RESID 290 (L): -0.812 0.372 ----- -0.671 0.317 0.274 RESID 291 (L): -0.643 0.240 ----- -1.022 -0.820 0.364 RESID 292 (Q): 2.992 -0.242 ----- 1.678 -0.787 0.320 RESID 293 (Q): -1.888 -0.194 ----- 0.147 -0.908 0.650 RESID 294 (N): -3.688 -0.047 ----- -0.972 0.218 -0.126 RESID 295 (K): 0.022 -0.118 ----- -0.435 0.107 -0.239 DATA CS_STAT_INFO N RMS: 4.012 ppm Count: 132 Average Difference: -0.378 +/- 4.009 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 146 Average Difference: -0.033 +/- 0.411 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: 1.446 ppm Count: 135 Average Difference: -0.148 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 1.556 ppm Count: 116 Average Difference: -0.403 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 132 Average Difference: -0.287 +/- 0.727 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.846 -0.459 RESID 156 (A): CA 52.445 52.445 52.301 0.144 RESID 156 (A): CB 19.256 19.256 20.610 -1.353 RESID 157 (M): HA 4.476 4.476 4.687 -0.211 RESID 157 (M): CA 55.401 55.401 55.839 -0.438 RESID 158 (A): N 124.828 124.828 123.367 1.461 RESID 158 (A): HA 4.314 4.314 4.653 -0.339 RESID 158 (A): CA 52.511 52.511 51.355 1.157 RESID 158 (A): CB 19.001 19.001 19.999 -0.998 RESID 158 (A): H 8.382 8.382 7.831 0.551 RESID 159 (D): N 119.418 119.418 119.844 -0.426 RESID 159 (D): HA 4.590 4.590 4.780 -0.190 RESID 159 (D): CA 54.136 54.136 53.770 0.366 RESID 159 (D): CB 41.015 41.015 41.023 -0.008 RESID 159 (D): H 8.312 8.312 8.391 -0.079 RESID 160 (K): N 121.604 121.604 122.542 -0.938 RESID 160 (K): HA 4.343 4.343 4.515 -0.172 RESID 160 (K): H 8.274 8.274 8.378 -0.104 RESID 161 (R): N 121.611 121.611 121.451 0.160 RESID 161 (R): HA 4.327 4.327 4.508 -0.181 RESID 161 (R): H 8.430 8.430 8.696 -0.266 RESID 162 (G): N 109.606 109.606 112.717 -3.111 RESID 162 (G): CA 45.047 45.047 44.569 0.478 RESID 162 (G): H 8.473 8.473 8.673 -0.200 RESID 163 (D): N 120.187 120.187 120.281 -0.094 RESID 163 (D): HA 4.649 4.649 4.437 0.212 RESID 163 (D): CA 54.151 54.151 55.156 -1.005 RESID 163 (D): H 8.296 8.296 8.270 0.026 RESID 164 (G): N 108.816 108.816 108.605 0.211 RESID 164 (G): CA 45.367 45.367 45.092 0.275 RESID 164 (G): H 8.458 8.458 8.564 -0.106 RESID 165 (L): N 121.195 121.195 118.625 2.570 RESID 165 (L): HA 4.316 4.316 4.663 -0.347 RESID 165 (L): CA 55.000 55.000 54.093 0.907 RESID 165 (L): CB 41.932 41.932 42.927 -0.995 RESID 165 (L): H 8.137 8.137 8.145 -0.008 RESID 166 (H): N 119.387 119.387 123.405 -4.018 RESID 166 (H): HA 4.655 4.655 5.006 -0.351 RESID 166 (H): CA 56.269 56.269 55.915 0.354 RESID 166 (H): CB 30.697 30.697 29.318 1.379 RESID 166 (H): H 8.270 8.270 8.717 -0.447 RESID 167 (G): N 109.899 109.899 111.654 -1.755 RESID 167 (G): CA 45.105 45.105 45.000 0.105 RESID 167 (G): H 8.276 8.276 8.133 0.143 RESID 168 (I): N 119.597 119.597 120.594 -0.997 RESID 168 (I): HA 4.323 4.323 4.243 0.080 RESID 168 (I): CA 60.600 60.600 60.577 0.023 RESID 168 (I): CB 38.950 38.950 41.557 -2.607 RESID 168 (I): H 7.962 7.962 8.077 -0.115 RESID 169 (V): N 127.578 127.578 125.046 2.532 RESID 169 (V): HA 4.280 4.280 4.075 0.205 RESID 169 (V): CA 61.317 61.317 62.417 -1.100 RESID 169 (V): CB 33.402 33.402 31.105 2.297 RESID 169 (V): H 9.011 9.011 8.420 0.591 RESID 170 (S): N 118.596 118.596 120.742 -2.146 RESID 170 (S): HA 5.140 5.140 4.651 0.489 RESID 170 (S): CA 55.985 55.985 56.805 -0.820 RESID 170 (S): CB 65.261 65.261 66.102 -0.841 RESID 170 (S): H 8.242 8.242 7.774 0.468 RESID 171 (C): N 123.783 123.783 123.296 0.487 RESID 171 (C): HA 4.181 4.181 4.157 0.024 RESID 171 (C): CA 59.844 59.844 60.725 -0.881 RESID 171 (C): CB 31.373 31.373 28.586 2.787 RESID 171 (C): H 8.894 8.894 8.503 0.391 RESID 172 (T): N 121.703 121.703 117.832 3.871 RESID 172 (T): HA 4.386 4.386 4.120 0.266 RESID 172 (T): CA 64.667 64.667 64.079 0.588 RESID 172 (T): CB 69.498 69.498 68.829 0.669 RESID 172 (T): H 8.788 8.788 8.300 0.488 RESID 173 (A): N 131.364 131.364 121.741 9.623 RESID 173 (A): HA 4.496 4.496 4.133 0.363 RESID 173 (A): CA 54.025 54.025 53.626 0.400 RESID 173 (A): CB 22.182 22.182 18.905 3.277 RESID 173 (A): H 9.680 9.680 7.859 1.821 RESID 174 (C): N 115.498 115.498 113.572 1.926 RESID 174 (C): HA 4.968 4.968 4.585 0.383 RESID 174 (C): CA 58.094 58.094 58.998 -0.904 RESID 174 (C): CB 33.244 33.244 28.711 4.533 RESID 174 (C): H 8.470 8.470 7.540 0.930 RESID 175 (G): N 112.464 112.464 108.432 4.032 RESID 175 (G): CA 45.706 45.706 45.078 0.628 RESID 175 (G): H 7.884 7.884 7.921 -0.037 RESID 176 (Q): N 121.784 121.784 117.977 3.807 RESID 176 (Q): HA 4.376 4.376 4.438 -0.062 RESID 176 (Q): CA 56.291 56.291 54.344 1.947 RESID 176 (Q): CB 29.341 29.341 31.439 -2.098 RESID 176 (Q): H 8.723 8.723 7.856 0.867 RESID 177 (Q): N 122.900 122.900 123.249 -0.349 RESID 177 (Q): HA 4.530 4.530 4.200 0.330 RESID 177 (Q): CA 56.550 56.550 56.886 -0.337 RESID 177 (Q): CB 28.460 28.460 29.311 -0.851 RESID 177 (Q): H 8.721 8.721 8.556 0.165 RESID 178 (V): N 121.000 121.000 124.504 -3.504 RESID 178 (V): HA 4.524 4.524 3.934 0.590 RESID 178 (V): CA 59.877 59.877 62.639 -2.762 RESID 178 (V): H 8.689 8.689 7.871 0.818 RESID 179 (N): N 121.392 121.392 122.605 -1.213 RESID 179 (N): HA 4.876 4.876 4.150 0.726 RESID 179 (N): CA 52.149 52.149 54.497 -2.348 RESID 179 (N): CB 37.977 37.977 38.743 -0.766 RESID 179 (N): H 8.635 8.635 7.864 0.771 RESID 181 (F): HA 4.460 4.460 4.045 0.415 RESID 181 (F): CA 56.998 56.998 58.726 -1.728 RESID 181 (F): CB 38.393 38.393 37.765 0.628 RESID 182 (Q): N 119.300 119.300 121.390 -2.090 RESID 182 (Q): HA 4.518 4.518 4.572 -0.054 RESID 182 (Q): CA 54.342 54.342 55.432 -1.090 RESID 182 (Q): CB 30.350 30.350 31.207 -0.857 RESID 182 (Q): H 7.494 7.494 8.012 -0.518 RESID 183 (K): N 124.516 124.516 125.998 -1.482 RESID 183 (K): HA 3.922 3.922 4.498 -0.576 RESID 183 (K): CA 58.312 58.312 56.696 1.616 RESID 183 (K): CB 32.286 32.286 32.329 -0.043 RESID 183 (K): H 8.779 8.779 8.715 0.064 RESID 184 (D): N 116.500 116.500 118.723 -2.223 RESID 184 (D): HA 4.459 4.459 4.785 -0.326 RESID 184 (D): CA 54.536 54.536 54.460 0.076 RESID 184 (D): CB 39.971 39.971 41.500 -1.529 RESID 184 (D): H 8.556 8.556 8.279 0.277 RESID 185 (S): N 111.505 111.505 114.398 -2.893 RESID 185 (S): HA 4.695 4.695 4.775 -0.080 RESID 185 (S): CA 59.747 59.747 58.307 1.440 RESID 185 (S): CB 65.198 65.198 64.328 0.870 RESID 185 (S): H 7.933 7.933 8.503 -0.570 RESID 186 (I): N 113.394 113.394 116.374 -2.980 RESID 186 (I): HA 4.886 4.886 5.032 -0.146 RESID 186 (I): CA 59.579 59.579 60.273 -0.694 RESID 186 (I): CB 41.812 41.812 40.554 1.258 RESID 186 (I): H 7.105 7.105 7.570 -0.465 RESID 187 (Y): N 119.098 119.098 120.571 -1.473 RESID 187 (Y): HA 4.523 4.523 5.166 -0.643 RESID 187 (Y): CA 57.260 57.260 56.004 1.256 RESID 187 (Y): CB 43.440 43.440 41.197 2.243 RESID 187 (Y): H 8.954 8.954 7.823 1.131 RESID 188 (R): N 118.502 118.502 122.156 -3.654 RESID 188 (R): HA 4.637 4.637 4.743 -0.106 RESID 188 (R): CA 54.752 54.752 56.330 -1.578 RESID 188 (R): CB 31.251 31.251 30.193 1.058 RESID 188 (R): H 8.412 8.412 8.619 -0.207 RESID 189 (H): N 126.596 126.596 127.211 -0.615 RESID 189 (H): HA 4.592 4.592 4.936 -0.344 RESID 189 (H): CA 55.721 55.721 56.080 -0.359 RESID 189 (H): CB 32.472 32.472 31.128 1.345 RESID 189 (H): H 9.813 9.813 9.151 0.662 RESID 190 (P): HA 4.298 4.298 4.555 -0.257 RESID 190 (P): CA 65.276 65.276 64.945 0.331 RESID 190 (P): CB 32.851 32.851 32.214 0.637 RESID 191 (S): N 110.003 110.003 113.928 -3.925 RESID 191 (S): HA 4.918 4.918 4.301 0.617 RESID 191 (S): CA 59.031 59.031 61.014 -1.983 RESID 191 (S): CB 65.104 65.104 63.301 1.803 RESID 191 (S): H 8.934 8.934 8.532 0.402 RESID 192 (L): N 120.959 120.959 114.201 6.758 RESID 192 (L): HA 4.129 4.129 4.997 -0.868 RESID 192 (L): CA 55.146 55.146 53.121 2.025 RESID 192 (L): CB 43.996 43.996 42.488 1.508 RESID 192 (L): H 8.649 8.649 7.027 1.622 RESID 193 (Q): N 108.600 108.600 119.202 -10.602 RESID 193 (Q): HA 3.905 3.905 4.078 -0.173 RESID 193 (Q): CA 56.814 56.814 56.678 0.136 RESID 193 (Q): CB 25.034 25.034 26.803 -1.769 RESID 193 (Q): H 8.465 8.465 7.805 0.660 RESID 194 (V): N 105.325 105.325 117.720 -12.395 RESID 194 (V): HA 4.550 4.550 4.520 0.030 RESID 194 (V): CA 58.641 58.641 59.668 -1.027 RESID 194 (V): H 6.256 6.256 7.818 -1.562 RESID 195 (L): N 123.100 123.100 121.883 1.217 RESID 195 (L): HA 4.816 4.816 4.783 0.033 RESID 195 (L): CA 58.182 58.182 54.456 3.726 RESID 195 (L): CB 43.570 43.570 42.887 0.683 RESID 195 (L): H 9.154 9.154 8.512 0.642 RESID 196 (I): N 124.396 124.396 117.100 7.296 RESID 196 (I): HA 6.352 6.352 4.816 1.536 RESID 196 (I): CA 59.230 59.230 58.283 0.947 RESID 196 (I): CB 43.270 43.270 41.857 1.413 RESID 196 (I): H 9.766 9.766 7.803 1.963 RESID 197 (C): N 121.500 121.500 115.005 6.495 RESID 197 (C): HA 5.262 5.262 5.223 0.039 RESID 197 (C): CA 56.703 56.703 56.131 0.572 RESID 197 (C): CB 33.300 33.300 30.918 2.382 RESID 197 (C): H 9.882 9.882 8.331 1.551 RESID 198 (K): N 117.995 117.995 122.690 -4.695 RESID 198 (K): HA 3.989 3.989 4.183 -0.194 RESID 198 (K): CA 59.660 59.660 60.439 -0.779 RESID 198 (K): CB 32.700 32.700 32.429 0.271 RESID 198 (K): H 8.089 8.089 8.808 -0.719 RESID 199 (N): N 119.200 119.200 117.287 1.913 RESID 199 (N): HA 4.514 4.514 4.556 -0.042 RESID 199 (N): CA 56.720 56.720 55.996 0.724 RESID 199 (N): CB 38.167 38.167 38.075 0.092 RESID 199 (N): H 8.356 8.356 8.443 -0.087 RESID 200 (C): N 126.600 126.600 118.209 8.391 RESID 200 (C): HA 4.181 4.181 4.020 0.161 RESID 200 (C): CA 65.495 65.495 63.064 2.431 RESID 200 (C): CB 28.182 28.182 26.195 1.987 RESID 200 (C): H 9.189 9.189 7.836 1.353 RESID 201 (F): N 121.962 121.962 120.362 1.600 RESID 201 (F): HA 3.870 3.870 4.147 -0.277 RESID 201 (F): CA 62.269 62.269 60.597 1.672 RESID 201 (F): CB 39.167 39.167 38.572 0.595 RESID 201 (F): H 8.826 8.826 7.888 0.939 RESID 202 (K): N 117.400 117.400 120.298 -2.898 RESID 202 (K): HA 3.698 3.698 3.893 -0.195 RESID 202 (K): CA 58.952 58.952 60.239 -1.287 RESID 202 (K): CB 31.542 31.542 32.281 -0.739 RESID 202 (K): H 8.512 8.512 8.069 0.443 RESID 203 (Y): N 120.400 120.400 120.852 -0.452 RESID 203 (Y): HA 4.414 4.414 4.222 0.192 RESID 203 (Y): CA 60.772 60.772 61.449 -0.677 RESID 203 (Y): CB 38.446 38.446 38.608 -0.162 RESID 203 (Y): H 8.133 8.133 7.717 0.416 RESID 204 (Y): N 121.783 121.783 118.058 3.725 RESID 204 (Y): HA 3.495 3.495 4.736 -1.241 RESID 204 (Y): CA 61.950 61.950 58.865 3.085 RESID 204 (Y): CB 38.492 38.492 37.659 0.833 RESID 204 (Y): H 8.765 8.765 7.562 1.203 RESID 205 (M): N 110.800 110.800 115.731 -4.931 RESID 205 (M): HA 4.349 4.349 4.200 0.149 RESID 205 (M): CA 53.505 53.505 56.994 -3.489 RESID 205 (M): CB 30.384 30.384 32.540 -2.156 RESID 205 (M): H 7.771 7.771 8.419 -0.648 RESID 206 (S): N 116.800 116.800 112.678 4.122 RESID 206 (S): HA 3.919 3.919 4.356 -0.437 RESID 206 (S): CA 61.621 61.621 60.431 1.190 RESID 206 (S): CB 62.611 62.611 64.342 -1.731 RESID 206 (S): H 7.581 7.581 8.376 -0.795 RESID 207 (D): N 117.400 117.400 121.436 -4.036 RESID 207 (D): HA 4.572 4.572 4.821 -0.249 RESID 207 (D): CA 53.099 53.099 53.465 -0.366 RESID 207 (D): CB 43.188 43.188 42.897 0.291 RESID 207 (D): H 7.085 7.085 8.232 -1.147 RESID 208 (D): N 119.405 119.405 122.763 -3.358 RESID 208 (D): HA 4.389 4.389 4.991 -0.602 RESID 208 (D): CA 53.900 53.900 53.370 0.530 RESID 208 (D): CB 41.349 41.349 43.032 -1.683 RESID 208 (D): H 8.439 8.439 8.500 -0.061 RESID 209 (I): N 124.698 124.698 120.405 4.293 RESID 209 (I): HA 4.000 4.000 4.342 -0.342 RESID 209 (I): CA 62.278 62.278 60.575 1.702 RESID 209 (I): CB 39.291 39.291 38.007 1.284 RESID 209 (I): H 8.128 8.128 8.391 -0.263 RESID 210 (S): N 126.703 126.703 122.450 4.253 RESID 210 (S): HA 4.365 4.365 4.732 -0.367 RESID 210 (S): CA 57.769 57.769 57.322 0.447 RESID 210 (S): CB 64.991 64.991 64.547 0.444 RESID 210 (S): H 8.815 8.815 8.637 0.178 RESID 211 (R): N 116.885 116.885 120.142 -3.257 RESID 211 (R): HA 5.042 5.042 4.648 0.394 RESID 211 (R): CA 54.400 54.400 56.426 -2.026 RESID 211 (R): CB 34.284 34.284 31.000 3.284 RESID 211 (R): H 8.365 8.365 8.498 -0.133 RESID 212 (D): N 121.982 121.982 123.821 -1.839 RESID 212 (D): HA 4.615 4.615 4.926 -0.311 RESID 212 (D): CA 52.222 52.222 52.860 -0.638 RESID 212 (D): CB 41.502 41.502 43.781 -2.279 RESID 212 (D): H 8.706 8.706 8.510 0.196 RESID 213 (S): N 114.164 114.164 114.318 -0.154 RESID 213 (S): HA 4.212 4.212 4.121 0.091 RESID 213 (S): CA 60.840 60.840 61.022 -0.181 RESID 213 (S): CB 62.714 62.714 62.610 0.104 RESID 213 (S): H 8.687 8.687 8.590 0.097 RESID 214 (D): N 120.899 120.899 123.090 -2.191 RESID 214 (D): HA 4.825 4.825 4.768 0.057 RESID 214 (D): CA 54.211 54.211 53.913 0.298 RESID 214 (D): CB 41.558 41.558 41.120 0.438 RESID 214 (D): H 8.193 8.193 8.231 -0.038 RESID 215 (G): N 108.300 108.300 108.369 -0.069 RESID 215 (G): CA 45.397 45.397 45.764 -0.367 RESID 215 (G): H 8.234 8.234 8.264 -0.030 RESID 216 (M): N 120.002 120.002 116.816 3.186 RESID 216 (M): HA 4.972 4.972 4.626 0.346 RESID 216 (M): CA 53.151 53.151 54.271 -1.120 RESID 216 (M): CB 32.311 32.311 36.892 -4.581 RESID 216 (M): H 8.376 8.376 7.432 0.944 RESID 217 (D): N 127.300 127.300 122.250 5.050 RESID 217 (D): HA 4.966 4.966 4.812 0.154 RESID 217 (D): CA 55.569 55.569 55.463 0.106 RESID 217 (D): H 9.368 9.368 8.664 0.704 RESID 218 (E): N 114.400 114.400 126.414 -12.014 RESID 218 (E): HA 4.156 4.156 4.588 -0.432 RESID 218 (E): CA 55.850 55.850 55.380 0.470 RESID 218 (E): H 8.583 8.583 8.529 0.054 RESID 219 (Q): N 115.500 115.500 117.376 -1.876 RESID 219 (Q): HA 4.311 4.311 4.618 -0.307 RESID 219 (Q): CA 55.346 55.346 55.031 0.315 RESID 219 (Q): H 7.158 7.158 8.139 -0.981 RESID 220 (C): N 122.600 122.600 117.280 5.320 RESID 220 (C): HA 4.077 4.077 5.439 -1.361 RESID 220 (C): CA 57.529 57.529 56.520 1.009 RESID 220 (C): CB 31.972 31.972 30.278 1.694 RESID 220 (C): H 8.248 8.248 8.367 -0.119 RESID 221 (R): N 130.363 130.363 124.211 6.152 RESID 221 (R): HA 4.067 4.067 4.486 -0.419 RESID 221 (R): CA 55.016 55.016 57.457 -2.441 RESID 221 (R): H 9.145 9.145 8.772 0.373 RESID 222 (W): N 124.200 124.200 120.497 3.703 RESID 222 (W): HA 4.436 4.436 4.687 -0.251 RESID 222 (W): CA 60.080 60.080 59.208 0.872 RESID 222 (W): CB 31.194 31.194 30.505 0.690 RESID 222 (W): H 9.689 9.689 8.247 1.442 RESID 223 (C): N 116.297 116.297 110.530 5.767 RESID 223 (C): HA 5.091 5.091 5.001 0.090 RESID 223 (C): CA 59.102 59.102 55.940 3.162 RESID 223 (C): CB 32.338 32.338 27.510 4.828 RESID 223 (C): H 8.822 8.822 7.702 1.120 RESID 224 (A): N 123.112 123.112 123.975 -0.863 RESID 224 (A): HA 4.406 4.406 4.302 0.104 RESID 224 (A): CA 52.851 52.851 53.033 -0.182 RESID 224 (A): CB 17.720 17.720 17.816 -0.096 RESID 224 (A): H 8.787 8.787 8.161 0.626 RESID 225 (E): N 118.300 118.300 120.170 -1.870 RESID 225 (E): HA 5.308 5.308 4.469 0.839 RESID 225 (E): CA 53.299 53.299 56.110 -2.811 RESID 225 (E): H 8.541 8.541 8.141 0.400 RESID 226 (G): N 111.995 111.995 110.143 1.852 RESID 226 (G): CA 44.403 44.403 45.516 -1.113 RESID 226 (G): H 9.837 9.837 8.481 1.356 RESID 227 (G): N 106.600 106.600 107.209 -0.609 RESID 227 (G): CA 44.971 44.971 44.046 0.925 RESID 227 (G): H 7.772 7.772 8.336 -0.564 RESID 228 (N): N 124.277 124.277 119.218 5.059 RESID 228 (N): HA 5.081 5.081 4.450 0.631 RESID 228 (N): CA 53.100 53.100 53.860 -0.760 RESID 228 (N): CB 38.084 38.084 38.239 -0.155 RESID 228 (N): H 8.876 8.876 8.552 0.324 RESID 229 (L): N 123.050 123.050 121.338 1.712 RESID 229 (L): HA 4.600 4.600 4.772 -0.172 RESID 229 (L): CA 54.362 54.362 53.448 0.914 RESID 229 (L): CB 43.500 43.500 42.939 0.561 RESID 229 (L): H 8.901 8.901 7.981 0.920 RESID 230 (I): N 123.552 123.552 124.184 -0.632 RESID 230 (I): HA 4.485 4.485 4.052 0.433 RESID 230 (I): CA 60.700 60.700 61.383 -0.683 RESID 230 (I): CB 37.399 37.399 37.249 0.150 RESID 230 (I): H 9.406 9.406 9.212 0.194 RESID 231 (C): N 124.637 124.637 124.966 -0.329 RESID 231 (C): HA 4.875 4.875 5.313 -0.438 RESID 231 (C): CA 58.359 58.359 57.660 0.699 RESID 231 (C): CB 29.434 29.434 28.459 0.975 RESID 231 (C): H 8.809 8.809 8.468 0.341 RESID 232 (C): N 125.697 125.697 122.727 2.970 RESID 232 (C): HA 4.284 4.284 4.754 -0.470 RESID 232 (C): CA 61.884 61.884 58.437 3.447 RESID 232 (C): CB 31.170 31.170 29.800 1.370 RESID 232 (C): H 8.579 8.579 8.589 -0.010 RESID 233 (D): N 123.600 123.600 124.660 -1.060 RESID 233 (D): HA 4.757 4.757 4.604 0.153 RESID 233 (D): CA 56.989 56.989 54.384 2.605 RESID 233 (D): CB 41.629 41.629 40.529 1.100 RESID 233 (D): H 8.577 8.577 8.278 0.299 RESID 234 (F): N 122.100 122.100 116.284 5.816 RESID 234 (F): HA 4.526 4.526 4.626 -0.100 RESID 234 (F): CA 59.909 59.909 58.228 1.681 RESID 234 (F): CB 41.849 41.849 40.090 1.759 RESID 234 (F): H 10.432 10.432 7.692 2.740 RESID 235 (C): N 124.300 124.300 118.224 6.076 RESID 235 (C): HA 5.156 5.156 4.781 0.375 RESID 235 (C): CA 58.045 58.045 57.953 0.091 RESID 235 (C): CB 31.407 31.407 26.791 4.616 RESID 235 (C): H 8.476 8.476 8.060 0.415 RESID 236 (H): N 112.598 112.598 119.196 -6.598 RESID 236 (H): HA 4.983 4.983 4.179 0.804 RESID 236 (H): CA 55.398 55.398 57.326 -1.928 RESID 236 (H): CB 30.257 30.257 27.717 2.540 RESID 236 (H): H 6.699 6.699 8.418 -1.719 RESID 237 (N): N 123.600 123.600 118.754 4.846 RESID 237 (N): HA 4.801 4.801 4.808 -0.007 RESID 237 (N): CA 55.616 55.616 52.931 2.685 RESID 237 (N): H 9.097 9.097 7.993 1.104 RESID 238 (A): N 122.000 122.000 125.054 -3.054 RESID 238 (A): HA 5.409 5.409 5.034 0.375 RESID 238 (A): CA 50.364 50.364 50.211 0.153 RESID 238 (A): CB 25.070 25.070 21.879 3.191 RESID 238 (A): H 9.885 9.885 8.429 1.456 RESID 239 (F): N 116.707 116.707 122.371 -5.664 RESID 239 (F): HA 6.028 6.028 5.150 0.878 RESID 239 (F): CA 56.217 56.217 55.996 0.221 RESID 239 (F): CB 44.664 44.664 42.149 2.515 RESID 239 (F): H 9.450 9.450 8.899 0.551 RESID 240 (C): N 126.682 126.682 124.718 1.964 RESID 240 (C): HA 5.622 5.622 4.674 0.948 RESID 240 (C): CA 57.342 57.342 57.788 -0.446 RESID 240 (C): CB 32.257 32.257 29.262 2.995 RESID 240 (C): H 11.309 11.309 9.511 1.798 RESID 241 (K): N 117.865 117.865 124.228 -6.363 RESID 241 (K): HA 3.849 3.849 3.915 -0.066 RESID 241 (K): CA 60.070 60.070 60.018 0.052 RESID 241 (K): CB 32.798 32.798 32.413 0.385 RESID 241 (K): H 8.230 8.230 8.736 -0.506 RESID 242 (K): N 117.949 117.949 118.332 -0.383 RESID 242 (K): HA 3.978 3.978 4.113 -0.135 RESID 242 (K): CA 60.370 60.370 59.017 1.353 RESID 242 (K): CB 32.316 32.316 32.110 0.206 RESID 242 (K): H 7.945 7.945 8.502 -0.557 RESID 243 (C): N 125.305 125.305 117.476 7.829 RESID 243 (C): HA 3.742 3.742 4.258 -0.516 RESID 243 (C): CA 64.827 64.827 62.167 2.660 RESID 243 (C): CB 28.241 28.241 27.513 0.728 RESID 243 (C): H 9.297 9.297 7.716 1.581 RESID 244 (I): N 119.687 119.687 121.732 -2.045 RESID 244 (I): HA 3.607 3.607 4.012 -0.405 RESID 244 (I): CA 65.950 65.950 64.154 1.796 RESID 244 (I): H 7.997 7.997 7.762 0.235 RESID 245 (L): N 120.280 120.280 120.872 -0.592 RESID 245 (L): HA 3.685 3.685 4.268 -0.583 RESID 245 (L): CA 58.235 58.235 57.807 0.428 RESID 245 (L): CB 41.958 41.958 41.934 0.024 RESID 245 (L): H 8.810 8.810 8.891 -0.081 RESID 246 (R): N 116.901 116.901 117.846 -0.945 RESID 246 (R): HA 3.817 3.817 4.084 -0.267 RESID 246 (R): CA 58.980 58.980 58.103 0.877 RESID 246 (R): CB 30.600 30.600 29.955 0.645 RESID 246 (R): H 8.086 8.086 7.591 0.495 RESID 247 (N): N 111.200 111.200 115.792 -4.592 RESID 247 (N): HA 4.603 4.603 4.478 0.125 RESID 247 (N): CA 55.808 55.808 54.758 1.050 RESID 247 (N): CB 42.484 42.484 38.910 3.574 RESID 247 (N): H 7.136 7.136 8.157 -1.021 RESID 248 (L): N 118.807 118.807 117.301 1.506 RESID 248 (L): HA 4.814 4.814 4.587 0.227 RESID 248 (L): CA 55.189 55.189 54.975 0.214 RESID 248 (L): CB 43.698 43.698 43.686 0.012 RESID 248 (L): H 8.515 8.515 7.974 0.541 RESID 249 (G): N 108.000 108.000 106.225 1.775 RESID 249 (G): CA 44.628 44.628 44.740 -0.112 RESID 249 (G): H 7.955 7.955 7.854 0.101 RESID 250 (R): N 117.797 117.797 122.276 -4.479 RESID 250 (R): HA 3.843 3.843 4.276 -0.433 RESID 250 (R): CA 58.682 58.682 58.128 0.554 RESID 250 (R): CB 29.860 29.860 30.174 -0.313 RESID 250 (R): H 8.559 8.559 8.598 -0.039 RESID 251 (K): N 120.900 120.900 119.611 1.289 RESID 251 (K): HA 4.156 4.156 4.038 0.118 RESID 251 (K): CA 59.156 59.156 59.426 -0.270 RESID 251 (K): CB 31.360 31.360 31.628 -0.268 RESID 251 (K): H 8.655 8.655 8.502 0.153 RESID 252 (E): N 122.000 122.000 119.097 2.903 RESID 252 (E): HA 4.351 4.351 4.092 0.259 RESID 252 (E): CA 58.582 58.582 58.919 -0.337 RESID 252 (E): CB 28.400 28.400 29.421 -1.021 RESID 252 (E): H 7.705 7.705 8.255 -0.550 RESID 253 (L): N 117.400 117.400 120.822 -3.422 RESID 253 (L): HA 3.917 3.917 3.801 0.116 RESID 253 (L): CA 57.998 57.998 58.099 -0.101 RESID 253 (L): CB 41.482 41.482 41.841 -0.359 RESID 253 (L): H 7.285 7.285 7.674 -0.389 RESID 254 (S): N 112.100 112.100 113.872 -1.772 RESID 254 (S): HA 4.107 4.107 4.084 0.023 RESID 254 (S): CA 61.603 61.603 61.488 0.115 RESID 254 (S): CB 62.622 62.622 63.086 -0.464 RESID 254 (S): H 8.326 8.326 7.971 0.355 RESID 255 (T): N 118.151 118.151 118.756 -0.605 RESID 255 (T): HA 4.026 4.026 4.062 -0.036 RESID 255 (T): CA 66.261 66.261 66.793 -0.533 RESID 255 (T): CB 68.735 68.735 68.939 -0.204 RESID 255 (T): H 7.972 7.972 7.820 0.152 RESID 256 (I): N 120.100 120.100 122.932 -2.832 RESID 256 (I): HA 3.463 3.463 3.826 -0.363 RESID 256 (I): CA 64.774 64.774 64.970 -0.196 RESID 256 (I): CB 37.741 37.741 37.535 0.206 RESID 256 (I): H 7.868 7.868 8.537 -0.669 RESID 257 (M): N 114.876 114.876 116.729 -1.853 RESID 257 (M): HA 4.211 4.211 4.074 0.137 RESID 257 (M): CA 55.691 55.691 58.348 -2.657 RESID 257 (M): CB 32.000 32.000 32.662 -0.662 RESID 257 (M): H 7.606 7.606 7.205 0.401 RESID 258 (D): N 119.976 119.976 118.716 1.260 RESID 258 (D): HA 4.538 4.538 4.813 -0.275 RESID 258 (D): CA 54.912 54.912 53.900 1.012 RESID 258 (D): CB 41.500 41.500 40.122 1.378 RESID 258 (D): H 7.444 7.444 7.648 -0.204 RESID 259 (E): N 124.388 124.388 120.667 3.721 RESID 259 (E): HA 4.287 4.287 4.510 -0.223 RESID 259 (E): CA 57.571 57.571 54.858 2.713 RESID 259 (E): CB 29.542 29.542 29.777 -0.235 RESID 259 (E): H 8.559 8.559 8.204 0.355 RESID 260 (N): N 117.201 117.201 119.173 -1.972 RESID 260 (N): HA 4.742 4.742 4.388 0.354 RESID 260 (N): CA 53.743 53.743 53.692 0.051 RESID 260 (N): CB 38.918 38.918 37.437 1.481 RESID 260 (N): H 8.673 8.673 8.498 0.175 RESID 261 (N): N 117.900 117.900 113.591 4.309 RESID 261 (N): HA 4.985 4.985 4.257 0.728 RESID 261 (N): CA 52.302 52.302 54.784 -2.482 RESID 261 (N): CB 40.614 40.614 37.503 3.111 RESID 261 (N): H 7.956 7.956 8.745 -0.789 RESID 262 (Q): N 121.500 121.500 115.875 5.625 RESID 262 (Q): HA 4.608 4.608 4.127 0.481 RESID 262 (Q): CA 55.776 55.776 54.542 1.234 RESID 262 (Q): CB 30.558 30.558 29.869 0.689 RESID 262 (Q): H 8.493 8.493 7.690 0.803 RESID 263 (W): N 128.056 128.056 123.510 4.546 RESID 263 (W): HA 4.971 4.971 4.622 0.349 RESID 263 (W): CA 58.097 58.097 57.782 0.315 RESID 263 (W): CB 30.493 30.493 29.683 0.810 RESID 263 (W): H 10.497 10.497 7.909 2.588 RESID 264 (Y): N 126.600 126.600 126.167 0.433 RESID 264 (Y): HA 4.402 4.402 4.245 0.157 RESID 264 (Y): CA 56.671 56.671 59.754 -3.083 RESID 264 (Y): CB 39.008 39.008 39.767 -0.759 RESID 264 (Y): H 7.545 7.545 8.060 -0.515 RESID 265 (C): N 124.622 124.622 114.438 10.184 RESID 265 (C): H 8.586 8.586 8.379 0.207 RESID 266 (Y): HA 4.192 4.192 4.859 -0.667 RESID 266 (Y): CA 57.715 57.715 56.771 0.944 RESID 266 (Y): CB 37.920 37.920 36.755 1.165 RESID 267 (I): N 119.504 119.504 119.809 -0.305 RESID 267 (I): HA 3.950 3.950 4.709 -0.759 RESID 267 (I): CA 61.249 61.249 60.964 0.285 RESID 267 (I): CB 35.533 35.533 38.575 -3.042 RESID 267 (I): H 9.160 9.160 7.518 1.642 RESID 268 (C): N 124.100 124.100 118.388 5.712 RESID 268 (C): HA 3.814 3.814 4.187 -0.373 RESID 268 (C): CA 65.300 65.300 61.715 3.586 RESID 268 (C): CB 29.721 29.721 27.103 2.618 RESID 268 (C): H 7.818 7.818 8.252 -0.434 RESID 269 (H): N 117.127 117.127 111.284 5.843 RESID 269 (H): HA 5.129 5.129 4.663 0.466 RESID 269 (H): CA 52.161 52.161 52.983 -0.822 RESID 269 (H): CB 31.192 31.192 28.912 2.280 RESID 269 (H): H 8.953 8.953 7.789 1.164 RESID 270 (P): HA 4.942 4.942 4.447 0.495 RESID 270 (P): CA 63.308 63.308 63.462 -0.154 RESID 270 (P): CB 32.642 32.642 31.682 0.960 RESID 271 (E): N 123.504 123.504 123.031 0.473 RESID 271 (E): HA 4.020 4.020 4.446 -0.426 RESID 271 (E): CA 61.869 61.869 58.136 3.733 RESID 271 (E): CB 27.051 27.051 28.890 -1.839 RESID 271 (E): H 8.402 8.402 8.112 0.290 RESID 272 (P): HA 4.542 4.542 4.526 0.016 RESID 272 (P): CA 65.359 65.359 63.631 1.728 RESID 272 (P): CB 32.142 32.142 31.329 0.813 RESID 273 (L): N 112.296 112.296 113.957 -1.661 RESID 273 (L): HA 4.474 4.474 4.928 -0.454 RESID 273 (L): CB 41.542 41.542 41.516 0.026 RESID 273 (L): H 8.090 8.090 7.419 0.671 RESID 274 (L): N 121.388 121.388 123.764 -2.376 RESID 274 (L): HA 4.027 4.027 3.932 0.095 RESID 274 (L): CA 59.301 59.301 59.852 -0.551 RESID 274 (L): CB 42.100 42.100 41.137 0.963 RESID 274 (L): H 7.823 7.823 8.596 -0.773 RESID 275 (D): N 118.600 118.600 118.858 -0.258 RESID 275 (D): HA 4.541 4.541 4.369 0.172 RESID 275 (D): CA 57.703 57.703 57.741 -0.038 RESID 275 (D): CB 39.443 39.443 40.146 -0.703 RESID 275 (D): H 8.694 8.694 8.725 -0.031 RESID 276 (L): N 123.192 123.192 120.770 2.422 RESID 276 (L): HA 4.392 4.392 3.927 0.465 RESID 276 (L): CA 57.971 57.971 57.782 0.188 RESID 276 (L): CB 42.542 42.542 42.016 0.526 RESID 276 (L): H 8.013 8.013 7.316 0.697 RESID 277 (V): N 126.898 126.898 118.780 8.118 RESID 277 (V): HA 3.855 3.855 3.721 0.134 RESID 277 (V): CA 66.663 66.663 66.376 0.287 RESID 277 (V): CB 32.058 32.058 30.775 1.283 RESID 277 (V): H 8.781 8.781 7.972 0.809 RESID 278 (T): N 117.500 117.500 116.471 1.029 RESID 278 (T): HA 4.030 4.030 3.961 0.069 RESID 278 (T): CA 66.589 66.589 66.716 -0.127 RESID 278 (T): CB 68.410 68.410 68.140 0.270 RESID 278 (T): H 8.722 8.722 8.527 0.195 RESID 279 (A): N 124.700 124.700 123.871 0.829 RESID 279 (A): HA 4.261 4.261 4.098 0.163 RESID 279 (A): CA 55.296 55.296 55.017 0.279 RESID 279 (A): CB 17.949 17.949 18.010 -0.061 RESID 279 (A): H 8.239 8.239 8.054 0.185 RESID 280 (C): N 119.276 119.276 117.867 1.409 RESID 280 (C): HA 4.114 4.114 3.909 0.205 RESID 280 (C): CA 62.103 62.103 62.940 -0.837 RESID 280 (C): CB 26.496 26.496 27.430 -0.934 RESID 280 (C): H 8.128 8.128 7.791 0.337 RESID 281 (N): N 118.000 118.000 118.054 -0.054 RESID 281 (N): HA 4.560 4.560 4.579 -0.019 RESID 281 (N): CA 56.139 56.139 56.597 -0.458 RESID 281 (N): CB 36.965 36.965 38.093 -1.128 RESID 281 (N): H 8.725 8.725 7.930 0.795 RESID 282 (S): N 116.601 116.601 117.120 -0.519 RESID 282 (S): HA 4.363 4.363 4.209 0.154 RESID 282 (S): CA 61.899 61.899 61.391 0.508 RESID 282 (S): CB 62.630 62.630 62.959 -0.329 RESID 282 (S): H 8.542 8.542 7.648 0.894 RESID 283 (V): N 123.272 123.272 122.145 1.127 RESID 283 (V): HA 3.677 3.677 3.497 0.180 RESID 283 (V): CA 66.508 66.508 66.576 -0.068 RESID 283 (V): CB 31.218 31.218 31.483 -0.265 RESID 283 (V): H 7.990 7.990 8.154 -0.164 RESID 284 (F): N 118.594 118.594 118.930 -0.336 RESID 284 (F): HA 4.013 4.013 4.278 -0.265 RESID 284 (F): CA 63.500 63.500 60.980 2.520 RESID 284 (F): CB 38.996 38.996 38.359 0.637 RESID 284 (F): H 8.190 8.190 7.993 0.197 RESID 285 (E): N 120.905 120.905 120.156 0.749 RESID 285 (E): HA 4.205 4.205 4.018 0.187 RESID 285 (E): CA 59.214 59.214 59.891 -0.677 RESID 285 (E): CB 29.500 29.500 29.413 0.087 RESID 285 (E): H 8.699 8.699 8.737 -0.038 RESID 286 (N): N 117.997 117.997 118.224 -0.227 RESID 286 (N): HA 4.595 4.595 4.661 -0.066 RESID 286 (N): CA 55.615 55.615 55.759 -0.144 RESID 286 (N): CB 38.852 38.852 38.607 0.245 RESID 286 (N): H 8.082 8.082 8.116 -0.034 RESID 287 (L): N 120.800 120.800 122.191 -1.391 RESID 287 (L): HA 4.117 4.117 4.325 -0.208 RESID 287 (L): CA 57.798 57.798 58.171 -0.373 RESID 287 (L): H 7.904 7.904 8.604 -0.700 RESID 288 (E): N 118.200 118.200 118.530 -0.330 RESID 288 (E): HA 4.079 4.079 3.912 0.167 RESID 288 (E): CA 58.997 58.997 60.161 -1.164 RESID 288 (E): CB 29.242 29.242 29.419 -0.177 RESID 288 (E): H 8.157 8.157 8.497 -0.340 RESID 289 (Q): N 117.400 117.400 119.152 -1.752 RESID 289 (Q): HA 4.174 4.174 4.131 0.043 RESID 289 (Q): CA 57.989 57.989 58.426 -0.437 RESID 289 (Q): CB 28.080 28.080 28.376 -0.296 RESID 289 (Q): H 7.869 7.869 7.567 0.302 RESID 290 (L): N 121.000 121.000 121.864 -0.864 RESID 290 (L): HA 4.173 4.173 4.256 -0.083 RESID 290 (L): CA 57.138 57.138 57.861 -0.723 RESID 290 (L): CB 42.000 42.000 41.714 0.286 RESID 290 (L): H 7.968 7.968 7.627 0.341 RESID 291 (L): N 118.900 118.900 119.427 -0.527 RESID 291 (L): HA 4.241 4.241 3.998 0.243 RESID 291 (L): CA 56.360 56.360 57.534 -1.174 RESID 291 (L): CB 41.472 41.472 42.277 -0.805 RESID 291 (L): H 8.154 8.154 7.864 0.290 RESID 292 (Q): N 117.993 117.993 115.441 2.552 RESID 292 (Q): HA 4.272 4.272 4.290 -0.018 RESID 292 (Q): CA 56.632 56.632 56.945 -0.313 RESID 292 (Q): CB 28.584 28.584 30.059 -1.476 RESID 292 (Q): H 7.896 7.896 7.638 0.258 RESID 293 (Q): N 118.889 118.889 120.293 -1.404 RESID 293 (Q): HA 4.269 4.269 4.461 -0.192 RESID 293 (Q): CA 56.454 56.454 54.854 1.600 RESID 293 (Q): CB 29.069 29.069 29.722 -0.653 RESID 293 (Q): H 8.091 8.091 8.414 -0.323 RESID 294 (N): N 118.604 118.604 123.673 -5.069 RESID 294 (N): HA 4.759 4.759 4.731 0.028 RESID 294 (N): CA 53.221 53.221 52.754 0.467 RESID 294 (N): CB 38.733 38.733 40.133 -1.400 RESID 294 (N): H 8.273 8.273 8.563 -0.290 RESID 295 (K): N 121.685 121.685 119.900 1.785 RESID 295 (K): HA 4.360 4.360 3.950 0.410 RESID 295 (K): CA 56.173 56.173 57.326 -1.153 RESID 295 (K): CB 32.535 32.535 32.415 0.120 RESID 295 (K): H 8.089 8.089 8.486 -0.397 N HA C CA CB H RESID 157 (M): ----- -0.211 ----- -0.438 ----- ----- RESID 158 (A): 1.461 -0.339 ----- 1.157 -0.998 0.551 RESID 159 (D): -0.426 -0.190 ----- 0.366 -0.008 -0.079 RESID 160 (K): -0.938 -0.172 ----- ----- ----- -0.104 RESID 161 (R): 0.160 -0.181 ----- ----- ----- -0.266 RESID 162 (G): -3.111 ----- ----- 0.478 ----- -0.200 RESID 163 (D): -0.094 0.212 ----- -1.005 ----- 0.026 RESID 164 (G): 0.211 ----- ----- 0.275 ----- -0.106 RESID 165 (L): 2.570 -0.347 ----- 0.907 -0.995 -0.008 RESID 166 (H): -4.018 -0.351 ----- 0.354 1.379 -0.447 RESID 167 (G): -1.755 ----- ----- 0.105 ----- 0.143 RESID 168 (I): -0.997 0.080 ----- 0.023 -2.607 -0.115 RESID 169 (V): 2.532 0.205 ----- -1.100 2.297 0.591 RESID 170 (S): -2.146 0.489 ----- -0.820 -0.841 0.468 RESID 171 (C): 0.487 0.024 ----- -0.881 2.787 0.391 RESID 172 (T): 3.871 0.266 ----- 0.588 0.669 0.488 RESID 173 (A): 9.623 0.363 ----- 0.400 3.277 1.821 RESID 174 (C): 1.926 0.383 ----- -0.904 4.533 0.930 RESID 175 (G): 4.032 ----- ----- 0.628 ----- -0.037 RESID 176 (Q): 3.807 -0.062 ----- 1.947 -2.098 0.867 RESID 177 (Q): -0.349 0.330 ----- -0.337 -0.851 0.165 RESID 178 (V): -3.504 0.590 ----- -2.762 ----- 0.818 RESID 179 (N): -1.213 0.726 ----- -2.348 -0.766 0.771 RESID 181 (F): ----- 0.415 ----- -1.728 0.628 ----- RESID 182 (Q): -2.090 -0.054 ----- -1.090 -0.857 -0.518 RESID 183 (K): -1.482 -0.576 ----- 1.616 -0.043 0.064 RESID 184 (D): -2.223 -0.326 ----- 0.076 -1.529 0.277 RESID 185 (S): -2.893 -0.080 ----- 1.440 0.870 -0.570 RESID 186 (I): -2.980 -0.146 ----- -0.694 1.258 -0.465 RESID 187 (Y): -1.473 -0.643 ----- 1.256 2.243 1.131 RESID 188 (R): -3.654 -0.106 ----- -1.578 1.058 -0.207 RESID 189 (H): -0.615 -0.344 ----- -0.359 1.345 0.662 RESID 190 (P): ----- -0.257 ----- 0.331 0.637 ----- RESID 191 (S): -3.925 0.617 ----- -1.983 1.803 0.402 RESID 192 (L): 6.758 -0.868 ----- 2.025 1.508 1.622 RESID 193 (Q): -10.602 -0.173 ----- 0.136 -1.769 0.660 RESID 194 (V): -12.395 0.030 ----- -1.027 ----- -1.562 RESID 195 (L): 1.217 0.033 ----- 3.726 0.683 0.642 RESID 196 (I): 7.296 1.536 ----- 0.947 1.413 1.963 RESID 197 (C): 6.495 0.039 ----- 0.572 2.382 1.551 RESID 198 (K): -4.695 -0.194 ----- -0.779 0.271 -0.719 RESID 199 (N): 1.913 -0.042 ----- 0.724 0.092 -0.087 RESID 200 (C): 8.391 0.161 ----- 2.431 1.987 1.353 RESID 201 (F): 1.600 -0.277 ----- 1.672 0.595 0.939 RESID 202 (K): -2.898 -0.195 ----- -1.287 -0.739 0.443 RESID 203 (Y): -0.452 0.192 ----- -0.677 -0.162 0.416 RESID 204 (Y): 3.725 -1.241 ----- 3.085 0.833 1.203 RESID 205 (M): -4.931 0.149 ----- -3.489 -2.156 -0.648 RESID 206 (S): 4.122 -0.437 ----- 1.190 -1.731 -0.795 RESID 207 (D): -4.036 -0.249 ----- -0.366 0.291 -1.147 RESID 208 (D): -3.358 -0.602 ----- 0.530 -1.683 -0.061 RESID 209 (I): 4.293 -0.342 ----- 1.702 1.284 -0.263 RESID 210 (S): 4.253 -0.367 ----- 0.447 0.444 0.178 RESID 211 (R): -3.257 0.394 ----- -2.026 3.284 -0.133 RESID 212 (D): -1.839 -0.311 ----- -0.638 -2.279 0.196 RESID 213 (S): -0.154 0.091 ----- -0.181 0.104 0.097 RESID 214 (D): -2.191 0.057 ----- 0.298 0.438 -0.038 RESID 215 (G): -0.069 ----- ----- -0.367 ----- -0.030 RESID 216 (M): 3.186 0.346 ----- -1.120 -4.581 0.944 RESID 217 (D): 5.050 0.154 ----- 0.106 ----- 0.704 RESID 218 (E): -12.014 -0.432 ----- 0.470 ----- 0.054 RESID 219 (Q): -1.876 -0.307 ----- 0.315 ----- -0.981 RESID 220 (C): 5.320 -1.361 ----- 1.009 1.694 -0.119 RESID 221 (R): 6.152 -0.419 ----- -2.441 ----- 0.373 RESID 222 (W): 3.703 -0.251 ----- 0.872 0.690 1.442 RESID 223 (C): 5.767 0.090 ----- 3.162 4.828 1.120 RESID 224 (A): -0.863 0.104 ----- -0.182 -0.096 0.626 RESID 225 (E): -1.870 0.839 ----- -2.811 ----- 0.400 RESID 226 (G): 1.852 ----- ----- -1.113 ----- 1.356 RESID 227 (G): -0.609 ----- ----- 0.925 ----- -0.564 RESID 228 (N): 5.059 0.631 ----- -0.760 -0.155 0.324 RESID 229 (L): 1.712 -0.172 ----- 0.914 0.561 0.920 RESID 230 (I): -0.632 0.433 ----- -0.683 0.150 0.194 RESID 231 (C): -0.329 -0.438 ----- 0.699 0.975 0.341 RESID 232 (C): 2.970 -0.470 ----- 3.447 1.370 -0.010 RESID 233 (D): -1.060 0.153 ----- 2.605 1.100 0.299 RESID 234 (F): 5.816 -0.100 ----- 1.681 1.759 2.740 RESID 235 (C): 6.076 0.375 ----- 0.091 4.616 0.415 RESID 236 (H): -6.598 0.804 ----- -1.928 2.540 -1.719 RESID 237 (N): 4.846 -0.007 ----- 2.685 ----- 1.104 RESID 238 (A): -3.054 0.375 ----- 0.153 3.191 1.456 RESID 239 (F): -5.664 0.878 ----- 0.221 2.515 0.551 RESID 240 (C): 1.964 0.948 ----- -0.446 2.995 1.798 RESID 241 (K): -6.363 -0.066 ----- 0.052 0.385 -0.506 RESID 242 (K): -0.383 -0.135 ----- 1.353 0.206 -0.557 RESID 243 (C): 7.829 -0.516 ----- 2.660 0.728 1.581 RESID 244 (I): -2.045 -0.405 ----- 1.796 ----- 0.235 RESID 245 (L): -0.592 -0.583 ----- 0.428 0.024 -0.081 RESID 246 (R): -0.945 -0.267 ----- 0.877 0.645 0.495 RESID 247 (N): -4.592 0.125 ----- 1.050 3.574 -1.021 RESID 248 (L): 1.506 0.227 ----- 0.214 0.012 0.541 RESID 249 (G): 1.775 ----- ----- -0.112 ----- 0.101 RESID 250 (R): -4.479 -0.433 ----- 0.554 -0.313 -0.039 RESID 251 (K): 1.289 0.118 ----- -0.270 -0.268 0.153 RESID 252 (E): 2.903 0.259 ----- -0.337 -1.021 -0.550 RESID 253 (L): -3.422 0.116 ----- -0.101 -0.359 -0.389 RESID 254 (S): -1.772 0.023 ----- 0.115 -0.464 0.355 RESID 255 (T): -0.605 -0.036 ----- -0.533 -0.204 0.152 RESID 256 (I): -2.832 -0.363 ----- -0.196 0.206 -0.669 RESID 257 (M): -1.853 0.137 ----- -2.657 -0.662 0.401 RESID 258 (D): 1.260 -0.275 ----- 1.012 1.378 -0.204 RESID 259 (E): 3.721 -0.223 ----- 2.713 -0.235 0.355 RESID 260 (N): -1.972 0.354 ----- 0.051 1.481 0.175 RESID 261 (N): 4.309 0.728 ----- -2.482 3.111 -0.789 RESID 262 (Q): 5.625 0.481 ----- 1.234 0.689 0.803 RESID 263 (W): 4.546 0.349 ----- 0.315 0.810 2.588 RESID 264 (Y): 0.433 0.157 ----- -3.083 -0.759 -0.515 RESID 265 (C): 10.184 ----- ----- ----- ----- 0.207 RESID 266 (Y): ----- -0.667 ----- 0.944 1.165 ----- RESID 267 (I): -0.305 -0.759 ----- 0.285 -3.042 1.642 RESID 268 (C): 5.712 -0.373 ----- 3.586 2.618 -0.434 RESID 269 (H): 5.843 0.466 ----- -0.822 2.280 1.164 RESID 270 (P): ----- 0.495 ----- -0.154 0.960 ----- RESID 271 (E): 0.473 -0.426 ----- 3.733 -1.839 0.290 RESID 272 (P): ----- 0.016 ----- 1.728 0.813 ----- RESID 273 (L): -1.661 -0.454 ----- ----- 0.026 0.671 RESID 274 (L): -2.376 0.095 ----- -0.551 0.963 -0.773 RESID 275 (D): -0.258 0.172 ----- -0.038 -0.703 -0.031 RESID 276 (L): 2.422 0.465 ----- 0.188 0.526 0.697 RESID 277 (V): 8.118 0.134 ----- 0.287 1.283 0.809 RESID 278 (T): 1.029 0.069 ----- -0.127 0.270 0.195 RESID 279 (A): 0.829 0.163 ----- 0.279 -0.061 0.185 RESID 280 (C): 1.409 0.205 ----- -0.837 -0.934 0.337 RESID 281 (N): -0.054 -0.019 ----- -0.458 -1.128 0.795 RESID 282 (S): -0.519 0.154 ----- 0.508 -0.329 0.894 RESID 283 (V): 1.127 0.180 ----- -0.068 -0.265 -0.164 RESID 284 (F): -0.336 -0.265 ----- 2.520 0.637 0.197 RESID 285 (E): 0.749 0.187 ----- -0.677 0.087 -0.038 RESID 286 (N): -0.227 -0.066 ----- -0.144 0.245 -0.034 RESID 287 (L): -1.391 -0.208 ----- -0.373 ----- -0.700 RESID 288 (E): -0.330 0.167 ----- -1.164 -0.177 -0.340 RESID 289 (Q): -1.752 0.043 ----- -0.437 -0.296 0.302 RESID 290 (L): -0.864 -0.083 ----- -0.723 0.286 0.341 RESID 291 (L): -0.527 0.243 ----- -1.174 -0.805 0.290 RESID 292 (Q): 2.552 -0.018 ----- -0.313 -1.476 0.258 RESID 293 (Q): -1.404 -0.192 ----- 1.600 -0.653 -0.323 RESID 294 (N): -5.069 0.028 ----- 0.467 -1.400 -0.290 RESID 295 (K): 1.785 0.410 ----- -1.153 0.120 -0.397 DATA CS_STAT_INFO N RMS: 3.921 ppm Count: 132 Average Difference: -0.329 +/- 3.922 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 146 Average Difference: -0.028 +/- 0.418 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: 1.405 ppm Count: 135 Average Difference: -0.164 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 116 Average Difference: -0.424 +/- 1.580 ppm DATA CS_STAT_INFO HN RMS: 0.786 ppm Count: 132 Average Difference: -0.268 +/- 0.742 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.893 -0.506 RESID 156 (A): CA 52.445 52.445 52.331 0.114 RESID 156 (A): CB 19.256 19.256 19.266 -0.010 RESID 157 (M): HA 4.476 4.476 4.777 -0.301 RESID 157 (M): CA 55.401 55.401 54.824 0.577 RESID 158 (A): N 124.828 124.828 122.988 1.840 RESID 158 (A): HA 4.314 4.314 4.688 -0.374 RESID 158 (A): CA 52.511 52.511 51.387 1.124 RESID 158 (A): CB 19.001 19.001 19.970 -0.969 RESID 158 (A): H 8.382 8.382 8.210 0.172 RESID 159 (D): N 119.418 119.418 120.127 -0.709 RESID 159 (D): HA 4.590 4.590 4.841 -0.251 RESID 159 (D): CA 54.136 54.136 53.753 0.383 RESID 159 (D): CB 41.015 41.015 42.863 -1.848 RESID 159 (D): H 8.312 8.312 8.416 -0.104 RESID 160 (K): N 121.604 121.604 120.800 0.804 RESID 160 (K): HA 4.343 4.343 4.514 -0.171 RESID 160 (K): H 8.274 8.274 8.387 -0.114 RESID 161 (R): N 121.611 121.611 121.649 -0.038 RESID 161 (R): HA 4.327 4.327 4.429 -0.102 RESID 161 (R): H 8.430 8.430 8.709 -0.279 RESID 162 (G): N 109.606 109.606 111.592 -1.986 RESID 162 (G): CA 45.047 45.047 44.764 0.284 RESID 162 (G): H 8.473 8.473 8.657 -0.184 RESID 163 (D): N 120.187 120.187 120.574 -0.387 RESID 163 (D): HA 4.649 4.649 4.855 -0.206 RESID 163 (D): CA 54.151 54.151 53.491 0.660 RESID 163 (D): H 8.296 8.296 8.075 0.221 RESID 164 (G): N 108.816 108.816 109.914 -1.098 RESID 164 (G): CA 45.367 45.367 45.310 0.057 RESID 164 (G): H 8.458 8.458 8.332 0.126 RESID 165 (L): N 121.195 121.195 121.962 -0.767 RESID 165 (L): HA 4.316 4.316 4.640 -0.324 RESID 165 (L): CA 55.000 55.000 54.919 0.081 RESID 165 (L): CB 41.932 41.932 42.960 -1.028 RESID 165 (L): H 8.137 8.137 8.072 0.065 RESID 166 (H): N 119.387 119.387 124.680 -5.293 RESID 166 (H): HA 4.655 4.655 4.783 -0.128 RESID 166 (H): CA 56.269 56.269 56.292 -0.023 RESID 166 (H): CB 30.697 30.697 30.273 0.424 RESID 166 (H): H 8.270 8.270 8.907 -0.637 RESID 167 (G): N 109.899 109.899 112.505 -2.606 RESID 167 (G): CA 45.105 45.105 44.764 0.341 RESID 167 (G): H 8.276 8.276 8.352 -0.076 RESID 168 (I): N 119.597 119.597 121.675 -2.078 RESID 168 (I): HA 4.323 4.323 4.331 -0.008 RESID 168 (I): CA 60.600 60.600 59.903 0.697 RESID 168 (I): CB 38.950 38.950 41.614 -2.664 RESID 168 (I): H 7.962 7.962 8.055 -0.093 RESID 169 (V): N 127.578 127.578 125.714 1.864 RESID 169 (V): HA 4.280 4.280 3.958 0.322 RESID 169 (V): CA 61.317 61.317 62.733 -1.416 RESID 169 (V): CB 33.402 33.402 30.901 2.501 RESID 169 (V): H 9.011 9.011 8.447 0.564 RESID 170 (S): N 118.596 118.596 120.539 -1.943 RESID 170 (S): HA 5.140 5.140 4.766 0.374 RESID 170 (S): CA 55.985 55.985 56.425 -0.440 RESID 170 (S): CB 65.261 65.261 65.710 -0.449 RESID 170 (S): H 8.242 8.242 7.692 0.550 RESID 171 (C): N 123.783 123.783 122.942 0.841 RESID 171 (C): HA 4.181 4.181 4.164 0.017 RESID 171 (C): CA 59.844 59.844 60.793 -0.949 RESID 171 (C): CB 31.373 31.373 28.566 2.807 RESID 171 (C): H 8.894 8.894 8.458 0.436 RESID 172 (T): N 121.703 121.703 117.635 4.068 RESID 172 (T): HA 4.386 4.386 4.121 0.265 RESID 172 (T): CA 64.667 64.667 64.086 0.581 RESID 172 (T): CB 69.498 69.498 68.905 0.593 RESID 172 (T): H 8.788 8.788 8.246 0.542 RESID 173 (A): N 131.364 131.364 121.195 10.169 RESID 173 (A): HA 4.496 4.496 4.139 0.357 RESID 173 (A): CA 54.025 54.025 53.387 0.638 RESID 173 (A): CB 22.182 22.182 18.782 3.400 RESID 173 (A): H 9.680 9.680 7.819 1.861 RESID 174 (C): N 115.498 115.498 114.972 0.526 RESID 174 (C): HA 4.968 4.968 4.540 0.428 RESID 174 (C): CA 58.094 58.094 59.266 -1.172 RESID 174 (C): CB 33.244 33.244 29.012 4.232 RESID 174 (C): H 8.470 8.470 7.573 0.897 RESID 175 (G): N 112.464 112.464 108.329 4.135 RESID 175 (G): CA 45.706 45.706 45.247 0.459 RESID 175 (G): H 7.884 7.884 7.873 0.011 RESID 176 (Q): N 121.784 121.784 117.958 3.826 RESID 176 (Q): HA 4.376 4.376 4.493 -0.117 RESID 176 (Q): CA 56.291 56.291 54.513 1.778 RESID 176 (Q): CB 29.341 29.341 31.939 -2.598 RESID 176 (Q): H 8.723 8.723 7.817 0.906 RESID 177 (Q): N 122.900 122.900 122.146 0.754 RESID 177 (Q): HA 4.530 4.530 4.310 0.220 RESID 177 (Q): CA 56.550 56.550 56.995 -0.445 RESID 177 (Q): CB 28.460 28.460 29.268 -0.808 RESID 177 (Q): H 8.721 8.721 8.515 0.206 RESID 178 (V): N 121.000 121.000 124.095 -3.095 RESID 178 (V): HA 4.524 4.524 4.048 0.476 RESID 178 (V): CA 59.877 59.877 61.160 -1.283 RESID 178 (V): H 8.689 8.689 7.871 0.818 RESID 179 (N): N 121.392 121.392 123.312 -1.920 RESID 179 (N): HA 4.876 4.876 4.363 0.513 RESID 179 (N): CA 52.149 52.149 54.785 -2.636 RESID 179 (N): CB 37.977 37.977 38.582 -0.605 RESID 179 (N): H 8.635 8.635 8.207 0.428 RESID 181 (F): HA 4.460 4.460 4.023 0.437 RESID 181 (F): CA 56.998 56.998 58.608 -1.611 RESID 181 (F): CB 38.393 38.393 37.417 0.976 RESID 182 (Q): N 119.300 119.300 119.283 0.017 RESID 182 (Q): HA 4.518 4.518 4.348 0.170 RESID 182 (Q): CA 54.342 54.342 56.386 -2.044 RESID 182 (Q): CB 30.350 30.350 30.244 0.106 RESID 182 (Q): H 7.494 7.494 7.728 -0.234 RESID 183 (K): N 124.516 124.516 126.075 -1.559 RESID 183 (K): HA 3.922 3.922 4.507 -0.585 RESID 183 (K): CA 58.312 58.312 56.634 1.678 RESID 183 (K): CB 32.286 32.286 32.177 0.109 RESID 183 (K): H 8.779 8.779 8.608 0.171 RESID 184 (D): N 116.500 116.500 118.078 -1.578 RESID 184 (D): HA 4.459 4.459 4.795 -0.336 RESID 184 (D): CA 54.536 54.536 54.873 -0.337 RESID 184 (D): CB 39.971 39.971 40.896 -0.925 RESID 184 (D): H 8.556 8.556 7.975 0.581 RESID 185 (S): N 111.505 111.505 115.313 -3.808 RESID 185 (S): HA 4.695 4.695 4.712 -0.017 RESID 185 (S): CA 59.747 59.747 58.663 1.084 RESID 185 (S): CB 65.198 65.198 63.373 1.825 RESID 185 (S): H 7.933 7.933 8.609 -0.676 RESID 186 (I): N 113.394 113.394 116.678 -3.284 RESID 186 (I): HA 4.886 4.886 5.040 -0.153 RESID 186 (I): CA 59.579 59.579 60.283 -0.704 RESID 186 (I): CB 41.812 41.812 40.255 1.557 RESID 186 (I): H 7.105 7.105 7.596 -0.491 RESID 187 (Y): N 119.098 119.098 120.960 -1.862 RESID 187 (Y): HA 4.523 4.523 5.242 -0.719 RESID 187 (Y): CA 57.260 57.260 56.213 1.047 RESID 187 (Y): CB 43.440 43.440 41.692 1.748 RESID 187 (Y): H 8.954 8.954 7.713 1.241 RESID 188 (R): N 118.502 118.502 122.661 -4.159 RESID 188 (R): HA 4.637 4.637 4.726 -0.089 RESID 188 (R): CA 54.752 54.752 56.314 -1.562 RESID 188 (R): CB 31.251 31.251 29.807 1.444 RESID 188 (R): H 8.412 8.412 8.641 -0.229 RESID 189 (H): N 126.596 126.596 127.262 -0.666 RESID 189 (H): HA 4.592 4.592 4.925 -0.333 RESID 189 (H): CA 55.721 55.721 56.108 -0.387 RESID 189 (H): CB 32.472 32.472 31.111 1.361 RESID 189 (H): H 9.813 9.813 9.104 0.709 RESID 190 (P): HA 4.298 4.298 4.583 -0.285 RESID 190 (P): CA 65.276 65.276 65.089 0.187 RESID 190 (P): CB 32.851 32.851 32.041 0.811 RESID 191 (S): N 110.003 110.003 113.686 -3.683 RESID 191 (S): HA 4.918 4.918 4.311 0.607 RESID 191 (S): CA 59.031 59.031 61.505 -2.474 RESID 191 (S): CB 65.104 65.104 63.261 1.843 RESID 191 (S): H 8.934 8.934 8.637 0.297 RESID 192 (L): N 120.959 120.959 114.772 6.187 RESID 192 (L): HA 4.129 4.129 4.975 -0.846 RESID 192 (L): CA 55.146 55.146 53.130 2.016 RESID 192 (L): CB 43.996 43.996 42.286 1.710 RESID 192 (L): H 8.649 8.649 6.986 1.663 RESID 193 (Q): N 108.600 108.600 118.973 -10.373 RESID 193 (Q): HA 3.905 3.905 4.090 -0.185 RESID 193 (Q): CA 56.814 56.814 56.577 0.237 RESID 193 (Q): CB 25.034 25.034 26.881 -1.847 RESID 193 (Q): H 8.465 8.465 7.791 0.674 RESID 194 (V): N 105.325 105.325 118.434 -13.109 RESID 194 (V): HA 4.550 4.550 4.490 0.060 RESID 194 (V): CA 58.641 58.641 60.035 -1.394 RESID 194 (V): H 6.256 6.256 7.825 -1.569 RESID 195 (L): N 123.100 123.100 122.225 0.875 RESID 195 (L): HA 4.816 4.816 4.800 0.016 RESID 195 (L): CA 58.182 58.182 54.645 3.537 RESID 195 (L): CB 43.570 43.570 43.402 0.168 RESID 195 (L): H 9.154 9.154 8.498 0.656 RESID 196 (I): N 124.396 124.396 117.401 6.995 RESID 196 (I): HA 6.352 6.352 4.841 1.511 RESID 196 (I): CA 59.230 59.230 58.194 1.036 RESID 196 (I): CB 43.270 43.270 41.923 1.347 RESID 196 (I): H 9.766 9.766 7.824 1.942 RESID 197 (C): N 121.500 121.500 114.904 6.596 RESID 197 (C): HA 5.262 5.262 5.263 -0.001 RESID 197 (C): CA 56.703 56.703 55.956 0.747 RESID 197 (C): CB 33.300 33.300 31.011 2.289 RESID 197 (C): H 9.882 9.882 8.318 1.564 RESID 198 (K): N 117.995 117.995 122.094 -4.099 RESID 198 (K): HA 3.989 3.989 4.142 -0.153 RESID 198 (K): CA 59.660 59.660 60.313 -0.653 RESID 198 (K): CB 32.700 32.700 32.468 0.232 RESID 198 (K): H 8.089 8.089 8.762 -0.673 RESID 199 (N): N 119.200 119.200 117.449 1.751 RESID 199 (N): HA 4.514 4.514 4.572 -0.058 RESID 199 (N): CA 56.720 56.720 56.406 0.314 RESID 199 (N): CB 38.167 38.167 38.305 -0.138 RESID 199 (N): H 8.356 8.356 8.634 -0.278 RESID 200 (C): N 126.600 126.600 118.382 8.218 RESID 200 (C): HA 4.181 4.181 4.031 0.150 RESID 200 (C): CA 65.495 65.495 63.155 2.340 RESID 200 (C): CB 28.182 28.182 26.158 2.024 RESID 200 (C): H 9.189 9.189 7.905 1.284 RESID 201 (F): N 121.962 121.962 120.575 1.387 RESID 201 (F): HA 3.870 3.870 4.167 -0.297 RESID 201 (F): CA 62.269 62.269 60.437 1.833 RESID 201 (F): CB 39.167 39.167 38.570 0.597 RESID 201 (F): H 8.826 8.826 7.758 1.068 RESID 202 (K): N 117.400 117.400 120.077 -2.677 RESID 202 (K): HA 3.698 3.698 3.875 -0.177 RESID 202 (K): CA 58.952 58.952 60.321 -1.369 RESID 202 (K): CB 31.542 31.542 32.327 -0.785 RESID 202 (K): H 8.512 8.512 8.115 0.397 RESID 203 (Y): N 120.400 120.400 120.076 0.324 RESID 203 (Y): HA 4.414 4.414 4.205 0.209 RESID 203 (Y): CA 60.772 60.772 61.775 -1.003 RESID 203 (Y): CB 38.446 38.446 38.561 -0.115 RESID 203 (Y): H 8.133 8.133 7.629 0.504 RESID 204 (Y): N 121.783 121.783 117.836 3.947 RESID 204 (Y): HA 3.495 3.495 4.696 -1.201 RESID 204 (Y): CA 61.950 61.950 59.046 2.904 RESID 204 (Y): CB 38.492 38.492 37.600 0.892 RESID 204 (Y): H 8.765 8.765 7.534 1.231 RESID 205 (M): N 110.800 110.800 115.977 -5.177 RESID 205 (M): HA 4.349 4.349 4.163 0.186 RESID 205 (M): CA 53.505 53.505 58.162 -4.657 RESID 205 (M): CB 30.384 30.384 33.236 -2.852 RESID 205 (M): H 7.771 7.771 8.552 -0.781 RESID 206 (S): N 116.800 116.800 112.627 4.173 RESID 206 (S): HA 3.919 3.919 4.345 -0.426 RESID 206 (S): CA 61.621 61.621 59.635 1.986 RESID 206 (S): CB 62.611 62.611 64.016 -1.405 RESID 206 (S): H 7.581 7.581 8.269 -0.688 RESID 207 (D): N 117.400 117.400 120.889 -3.489 RESID 207 (D): HA 4.572 4.572 4.816 -0.244 RESID 207 (D): CA 53.099 53.099 53.513 -0.414 RESID 207 (D): CB 43.188 43.188 43.069 0.119 RESID 207 (D): H 7.085 7.085 8.088 -1.003 RESID 208 (D): N 119.405 119.405 122.627 -3.222 RESID 208 (D): HA 4.389 4.389 4.974 -0.585 RESID 208 (D): CA 53.900 53.900 53.345 0.555 RESID 208 (D): CB 41.349 41.349 43.079 -1.730 RESID 208 (D): H 8.439 8.439 8.442 -0.003 RESID 209 (I): N 124.698 124.698 120.406 4.292 RESID 209 (I): HA 4.000 4.000 4.429 -0.429 RESID 209 (I): CA 62.278 62.278 60.255 2.023 RESID 209 (I): CB 39.291 39.291 38.437 0.854 RESID 209 (I): H 8.128 8.128 8.419 -0.291 RESID 210 (S): N 126.703 126.703 120.338 6.365 RESID 210 (S): HA 4.365 4.365 4.780 -0.415 RESID 210 (S): CA 57.769 57.769 57.507 0.262 RESID 210 (S): CB 64.991 64.991 64.506 0.485 RESID 210 (S): H 8.815 8.815 8.699 0.116 RESID 211 (R): N 116.885 116.885 120.066 -3.181 RESID 211 (R): HA 5.042 5.042 5.044 -0.002 RESID 211 (R): CA 54.400 54.400 54.913 -0.513 RESID 211 (R): CB 34.284 34.284 31.189 3.095 RESID 211 (R): H 8.365 8.365 8.474 -0.109 RESID 212 (D): N 121.982 121.982 124.955 -2.973 RESID 212 (D): HA 4.615 4.615 4.510 0.105 RESID 212 (D): CA 52.222 52.222 54.523 -2.301 RESID 212 (D): CB 41.502 41.502 42.184 -0.682 RESID 212 (D): H 8.706 8.706 8.327 0.379 RESID 213 (S): N 114.164 114.164 115.902 -1.738 RESID 213 (S): HA 4.212 4.212 4.170 0.042 RESID 213 (S): CA 60.840 60.840 60.935 -0.095 RESID 213 (S): CB 62.714 62.714 63.434 -0.720 RESID 213 (S): H 8.687 8.687 8.772 -0.085 RESID 214 (D): N 120.899 120.899 119.109 1.790 RESID 214 (D): HA 4.825 4.825 4.683 0.142 RESID 214 (D): CA 54.211 54.211 53.136 1.075 RESID 214 (D): CB 41.558 41.558 40.253 1.305 RESID 214 (D): H 8.193 8.193 7.780 0.413 RESID 215 (G): N 108.300 108.300 108.061 0.239 RESID 215 (G): CA 45.397 45.397 46.020 -0.623 RESID 215 (G): H 8.234 8.234 8.156 0.078 RESID 216 (M): N 120.002 120.002 117.012 2.990 RESID 216 (M): HA 4.972 4.972 4.504 0.468 RESID 216 (M): CA 53.151 53.151 54.790 -1.639 RESID 216 (M): CB 32.311 32.311 35.320 -3.009 RESID 216 (M): H 8.376 8.376 7.228 1.148 RESID 217 (D): N 127.300 127.300 119.432 7.868 RESID 217 (D): HA 4.966 4.966 4.737 0.229 RESID 217 (D): CA 55.569 55.569 53.769 1.800 RESID 217 (D): H 9.368 9.368 8.607 0.761 RESID 218 (E): N 114.400 114.400 126.212 -11.812 RESID 218 (E): HA 4.156 4.156 4.460 -0.304 RESID 218 (E): CA 55.850 55.850 55.763 0.087 RESID 218 (E): H 8.583 8.583 8.492 0.091 RESID 219 (Q): N 115.500 115.500 117.024 -1.524 RESID 219 (Q): HA 4.311 4.311 4.459 -0.148 RESID 219 (Q): CA 55.346 55.346 55.061 0.285 RESID 219 (Q): H 7.158 7.158 7.612 -0.454 RESID 220 (C): N 122.600 122.600 117.948 4.652 RESID 220 (C): HA 4.077 4.077 5.191 -1.114 RESID 220 (C): CA 57.529 57.529 56.346 1.183 RESID 220 (C): CB 31.972 31.972 30.450 1.522 RESID 220 (C): H 8.248 8.248 8.359 -0.111 RESID 221 (R): N 130.363 130.363 124.322 6.041 RESID 221 (R): HA 4.067 4.067 4.400 -0.333 RESID 221 (R): CA 55.016 55.016 57.468 -2.452 RESID 221 (R): H 9.145 9.145 8.509 0.636 RESID 222 (W): N 124.200 124.200 120.486 3.714 RESID 222 (W): HA 4.436 4.436 4.700 -0.264 RESID 222 (W): CA 60.080 60.080 59.538 0.542 RESID 222 (W): CB 31.194 31.194 30.375 0.819 RESID 222 (W): H 9.689 9.689 8.159 1.530 RESID 223 (C): N 116.297 116.297 111.288 5.009 RESID 223 (C): HA 5.091 5.091 5.069 0.022 RESID 223 (C): CA 59.102 59.102 56.462 2.640 RESID 223 (C): CB 32.338 32.338 26.835 5.503 RESID 223 (C): H 8.822 8.822 7.814 1.008 RESID 224 (A): N 123.112 123.112 123.226 -0.114 RESID 224 (A): HA 4.406 4.406 4.243 0.163 RESID 224 (A): CA 52.851 52.851 53.446 -0.594 RESID 224 (A): CB 17.720 17.720 17.629 0.091 RESID 224 (A): H 8.787 8.787 8.097 0.690 RESID 225 (E): N 118.300 118.300 120.464 -2.164 RESID 225 (E): HA 5.308 5.308 4.449 0.859 RESID 225 (E): CA 53.299 53.299 55.697 -2.398 RESID 225 (E): H 8.541 8.541 8.178 0.362 RESID 226 (G): N 111.995 111.995 109.966 2.029 RESID 226 (G): CA 44.403 44.403 44.581 -0.178 RESID 226 (G): H 9.837 9.837 8.455 1.382 RESID 227 (G): N 106.600 106.600 107.249 -0.649 RESID 227 (G): CA 44.971 44.971 44.004 0.967 RESID 227 (G): H 7.772 7.772 8.281 -0.509 RESID 228 (N): N 124.277 124.277 119.142 5.135 RESID 228 (N): HA 5.081 5.081 4.461 0.620 RESID 228 (N): CA 53.100 53.100 53.821 -0.721 RESID 228 (N): CB 38.084 38.084 38.322 -0.238 RESID 228 (N): H 8.876 8.876 8.527 0.349 RESID 229 (L): N 123.050 123.050 121.814 1.236 RESID 229 (L): HA 4.600 4.600 4.854 -0.255 RESID 229 (L): CA 54.362 54.362 53.407 0.955 RESID 229 (L): CB 43.500 43.500 43.307 0.193 RESID 229 (L): H 8.901 8.901 8.018 0.883 RESID 230 (I): N 123.552 123.552 123.089 0.463 RESID 230 (I): HA 4.485 4.485 3.990 0.495 RESID 230 (I): CA 60.700 60.700 61.699 -0.999 RESID 230 (I): CB 37.399 37.399 38.332 -0.933 RESID 230 (I): H 9.406 9.406 9.153 0.253 RESID 231 (C): N 124.637 124.637 127.204 -2.567 RESID 231 (C): HA 4.875 4.875 5.372 -0.497 RESID 231 (C): CA 58.359 58.359 58.392 -0.032 RESID 231 (C): CB 29.434 29.434 28.781 0.653 RESID 231 (C): H 8.809 8.809 8.519 0.290 RESID 232 (C): N 125.697 125.697 125.482 0.215 RESID 232 (C): HA 4.284 4.284 4.958 -0.674 RESID 232 (C): CA 61.884 61.884 58.201 3.683 RESID 232 (C): CB 31.170 31.170 29.565 1.605 RESID 232 (C): H 8.579 8.579 8.673 -0.094 RESID 233 (D): N 123.600 123.600 125.368 -1.768 RESID 233 (D): HA 4.757 4.757 4.720 0.037 RESID 233 (D): CA 56.989 56.989 54.422 2.567 RESID 233 (D): CB 41.629 41.629 40.672 0.958 RESID 233 (D): H 8.577 8.577 8.294 0.283 RESID 234 (F): N 122.100 122.100 116.719 5.381 RESID 234 (F): HA 4.526 4.526 4.590 -0.064 RESID 234 (F): CA 59.909 59.909 58.247 1.662 RESID 234 (F): CB 41.849 41.849 40.197 1.652 RESID 234 (F): H 10.432 10.432 7.451 2.981 RESID 235 (C): N 124.300 124.300 117.677 6.623 RESID 235 (C): HA 5.156 5.156 4.663 0.493 RESID 235 (C): CA 58.045 58.045 57.943 0.102 RESID 235 (C): CB 31.407 31.407 27.834 3.573 RESID 235 (C): H 8.476 8.476 8.038 0.438 RESID 236 (H): N 112.598 112.598 118.385 -5.787 RESID 236 (H): HA 4.983 4.983 4.161 0.822 RESID 236 (H): CA 55.398 55.398 56.605 -1.207 RESID 236 (H): CB 30.257 30.257 27.950 2.307 RESID 236 (H): H 6.699 6.699 8.217 -1.518 RESID 237 (N): N 123.600 123.600 118.798 4.802 RESID 237 (N): HA 4.801 4.801 4.879 -0.078 RESID 237 (N): CA 55.616 55.616 53.345 2.271 RESID 237 (N): H 9.097 9.097 8.047 1.050 RESID 238 (A): N 122.000 122.000 123.934 -1.934 RESID 238 (A): HA 5.409 5.409 5.427 -0.018 RESID 238 (A): CA 50.364 50.364 49.956 0.408 RESID 238 (A): CB 25.070 25.070 22.176 2.894 RESID 238 (A): H 9.885 9.885 8.936 0.949 RESID 239 (F): N 116.707 116.707 121.382 -4.675 RESID 239 (F): HA 6.028 6.028 5.135 0.893 RESID 239 (F): CA 56.217 56.217 56.672 -0.455 RESID 239 (F): CB 44.664 44.664 43.014 1.650 RESID 239 (F): H 9.450 9.450 9.247 0.203 RESID 240 (C): N 126.682 126.682 124.782 1.900 RESID 240 (C): HA 5.622 5.622 4.804 0.818 RESID 240 (C): CA 57.342 57.342 57.834 -0.492 RESID 240 (C): CB 32.257 32.257 29.157 3.100 RESID 240 (C): H 11.309 11.309 9.440 1.869 RESID 241 (K): N 117.865 117.865 124.112 -6.247 RESID 241 (K): HA 3.849 3.849 3.911 -0.062 RESID 241 (K): CA 60.070 60.070 60.264 -0.194 RESID 241 (K): CB 32.798 32.798 32.480 0.318 RESID 241 (K): H 8.230 8.230 8.770 -0.540 RESID 242 (K): N 117.949 117.949 118.524 -0.575 RESID 242 (K): HA 3.978 3.978 4.114 -0.136 RESID 242 (K): CA 60.370 60.370 58.978 1.392 RESID 242 (K): CB 32.316 32.316 31.983 0.333 RESID 242 (K): H 7.945 7.945 8.515 -0.570 RESID 243 (C): N 125.305 125.305 117.430 7.875 RESID 243 (C): HA 3.742 3.742 4.274 -0.532 RESID 243 (C): CA 64.827 64.827 62.857 1.970 RESID 243 (C): CB 28.241 28.241 27.074 1.167 RESID 243 (C): H 9.297 9.297 7.591 1.706 RESID 244 (I): N 119.687 119.687 121.443 -1.756 RESID 244 (I): HA 3.607 3.607 3.943 -0.336 RESID 244 (I): CA 65.950 65.950 65.847 0.103 RESID 244 (I): H 7.997 7.997 7.631 0.366 RESID 245 (L): N 120.280 120.280 121.158 -0.878 RESID 245 (L): HA 3.685 3.685 4.405 -0.720 RESID 245 (L): CA 58.235 58.235 57.585 0.650 RESID 245 (L): CB 41.958 41.958 42.012 -0.054 RESID 245 (L): H 8.810 8.810 8.744 0.066 RESID 246 (R): N 116.901 116.901 117.322 -0.421 RESID 246 (R): HA 3.817 3.817 4.129 -0.312 RESID 246 (R): CA 58.980 58.980 58.379 0.601 RESID 246 (R): CB 30.600 30.600 30.284 0.316 RESID 246 (R): H 8.086 8.086 7.670 0.416 RESID 247 (N): N 111.200 111.200 116.347 -5.147 RESID 247 (N): HA 4.603 4.603 4.527 0.076 RESID 247 (N): CA 55.808 55.808 54.837 0.971 RESID 247 (N): CB 42.484 42.484 39.036 3.448 RESID 247 (N): H 7.136 7.136 8.171 -1.035 RESID 248 (L): N 118.807 118.807 117.437 1.370 RESID 248 (L): HA 4.814 4.814 4.519 0.295 RESID 248 (L): CA 55.189 55.189 55.169 0.020 RESID 248 (L): CB 43.698 43.698 43.637 0.061 RESID 248 (L): H 8.515 8.515 7.946 0.569 RESID 249 (G): N 108.000 108.000 105.621 2.379 RESID 249 (G): CA 44.628 44.628 44.696 -0.068 RESID 249 (G): H 7.955 7.955 7.838 0.117 RESID 250 (R): N 117.797 117.797 122.201 -4.404 RESID 250 (R): HA 3.843 3.843 4.226 -0.383 RESID 250 (R): CA 58.682 58.682 58.320 0.362 RESID 250 (R): CB 29.860 29.860 30.155 -0.295 RESID 250 (R): H 8.559 8.559 8.608 -0.049 RESID 251 (K): N 120.900 120.900 119.619 1.281 RESID 251 (K): HA 4.156 4.156 4.030 0.126 RESID 251 (K): CA 59.156 59.156 59.425 -0.269 RESID 251 (K): CB 31.360 31.360 31.747 -0.387 RESID 251 (K): H 8.655 8.655 8.588 0.067 RESID 252 (E): N 122.000 122.000 119.147 2.853 RESID 252 (E): HA 4.351 4.351 4.065 0.286 RESID 252 (E): CA 58.582 58.582 59.428 -0.846 RESID 252 (E): CB 28.400 28.400 29.431 -1.031 RESID 252 (E): H 7.705 7.705 8.363 -0.658 RESID 253 (L): N 117.400 117.400 120.934 -3.534 RESID 253 (L): HA 3.917 3.917 3.794 0.123 RESID 253 (L): CA 57.998 57.998 58.167 -0.169 RESID 253 (L): CB 41.482 41.482 41.859 -0.377 RESID 253 (L): H 7.285 7.285 7.642 -0.357 RESID 254 (S): N 112.100 112.100 113.681 -1.581 RESID 254 (S): HA 4.107 4.107 4.135 -0.028 RESID 254 (S): CA 61.603 61.603 61.721 -0.118 RESID 254 (S): CB 62.622 62.622 63.092 -0.470 RESID 254 (S): H 8.326 8.326 8.023 0.303 RESID 255 (T): N 118.151 118.151 118.332 -0.181 RESID 255 (T): HA 4.026 4.026 4.084 -0.058 RESID 255 (T): CA 66.261 66.261 66.687 -0.426 RESID 255 (T): CB 68.735 68.735 68.881 -0.146 RESID 255 (T): H 7.972 7.972 7.884 0.088 RESID 256 (I): N 120.100 120.100 122.797 -2.697 RESID 256 (I): HA 3.463 3.463 3.861 -0.398 RESID 256 (I): CA 64.774 64.774 64.749 0.025 RESID 256 (I): CB 37.741 37.741 37.372 0.369 RESID 256 (I): H 7.868 7.868 8.690 -0.822 RESID 257 (M): N 114.876 114.876 116.173 -1.297 RESID 257 (M): HA 4.211 4.211 4.075 0.136 RESID 257 (M): CA 55.691 55.691 58.325 -2.634 RESID 257 (M): CB 32.000 32.000 32.629 -0.629 RESID 257 (M): H 7.606 7.606 7.252 0.354 RESID 258 (D): N 119.976 119.976 118.728 1.248 RESID 258 (D): HA 4.538 4.538 4.772 -0.234 RESID 258 (D): CA 54.912 54.912 53.686 1.226 RESID 258 (D): CB 41.500 41.500 40.639 0.861 RESID 258 (D): H 7.444 7.444 7.650 -0.206 RESID 259 (E): N 124.388 124.388 121.828 2.560 RESID 259 (E): HA 4.287 4.287 4.544 -0.257 RESID 259 (E): CA 57.571 57.571 55.529 2.042 RESID 259 (E): CB 29.542 29.542 29.995 -0.453 RESID 259 (E): H 8.559 8.559 8.139 0.420 RESID 260 (N): N 117.201 117.201 116.746 0.455 RESID 260 (N): HA 4.742 4.742 4.415 0.327 RESID 260 (N): CA 53.743 53.743 54.113 -0.370 RESID 260 (N): CB 38.918 38.918 37.692 1.226 RESID 260 (N): H 8.673 8.673 8.731 -0.058 RESID 261 (N): N 117.900 117.900 112.089 5.811 RESID 261 (N): HA 4.985 4.985 4.303 0.682 RESID 261 (N): CA 52.302 52.302 54.551 -2.249 RESID 261 (N): CB 40.614 40.614 37.474 3.140 RESID 261 (N): H 7.956 7.956 8.712 -0.756 RESID 262 (Q): N 121.500 121.500 115.203 6.297 RESID 262 (Q): HA 4.608 4.608 4.147 0.461 RESID 262 (Q): CA 55.776 55.776 54.562 1.214 RESID 262 (Q): CB 30.558 30.558 29.831 0.727 RESID 262 (Q): H 8.493 8.493 7.842 0.651 RESID 263 (W): N 128.056 128.056 124.018 4.038 RESID 263 (W): HA 4.971 4.971 4.949 0.022 RESID 263 (W): CA 58.097 58.097 57.369 0.728 RESID 263 (W): CB 30.493 30.493 29.741 0.752 RESID 263 (W): H 10.497 10.497 8.150 2.347 RESID 264 (Y): N 126.600 126.600 125.547 1.053 RESID 264 (Y): HA 4.402 4.402 4.295 0.107 RESID 264 (Y): CA 56.671 56.671 59.522 -2.851 RESID 264 (Y): CB 39.008 39.008 39.801 -0.793 RESID 264 (Y): H 7.545 7.545 8.068 -0.523 RESID 265 (C): N 124.622 124.622 114.406 10.216 RESID 265 (C): H 8.586 8.586 8.091 0.495 RESID 266 (Y): HA 4.192 4.192 4.804 -0.612 RESID 266 (Y): CA 57.715 57.715 56.781 0.934 RESID 266 (Y): CB 37.920 37.920 36.651 1.269 RESID 267 (I): N 119.504 119.504 119.776 -0.272 RESID 267 (I): HA 3.950 3.950 4.708 -0.758 RESID 267 (I): CA 61.249 61.249 60.970 0.279 RESID 267 (I): CB 35.533 35.533 38.593 -3.060 RESID 267 (I): H 9.160 9.160 7.497 1.663 RESID 268 (C): N 124.100 124.100 118.380 5.720 RESID 268 (C): HA 3.814 3.814 4.168 -0.354 RESID 268 (C): CA 65.300 65.300 61.677 3.623 RESID 268 (C): CB 29.721 29.721 27.093 2.627 RESID 268 (C): H 7.818 7.818 8.244 -0.426 RESID 269 (H): N 117.127 117.127 111.280 5.847 RESID 269 (H): HA 5.129 5.129 4.652 0.477 RESID 269 (H): CA 52.161 52.161 53.003 -0.842 RESID 269 (H): CB 31.192 31.192 28.849 2.344 RESID 269 (H): H 8.953 8.953 7.784 1.169 RESID 270 (P): HA 4.942 4.942 4.440 0.502 RESID 270 (P): CA 63.308 63.308 63.448 -0.140 RESID 270 (P): CB 32.642 32.642 31.683 0.959 RESID 271 (E): N 123.504 123.504 123.276 0.228 RESID 271 (E): HA 4.020 4.020 4.399 -0.379 RESID 271 (E): CA 61.869 61.869 57.677 4.192 RESID 271 (E): CB 27.051 27.051 29.123 -2.072 RESID 271 (E): H 8.402 8.402 8.118 0.284 RESID 272 (P): HA 4.542 4.542 4.563 -0.021 RESID 272 (P): CA 65.359 65.359 63.635 1.724 RESID 272 (P): CB 32.142 32.142 31.327 0.815 RESID 273 (L): N 112.296 112.296 114.471 -2.175 RESID 273 (L): HA 4.474 4.474 5.068 -0.594 RESID 273 (L): CB 41.542 41.542 41.625 -0.083 RESID 273 (L): H 8.090 8.090 7.397 0.693 RESID 274 (L): N 121.388 121.388 124.451 -3.063 RESID 274 (L): HA 4.027 4.027 3.968 0.059 RESID 274 (L): CA 59.301 59.301 59.432 -0.132 RESID 274 (L): CB 42.100 42.100 41.368 0.731 RESID 274 (L): H 7.823 7.823 8.542 -0.719 RESID 275 (D): N 118.600 118.600 117.965 0.635 RESID 275 (D): HA 4.541 4.541 4.337 0.204 RESID 275 (D): CA 57.703 57.703 57.161 0.542 RESID 275 (D): CB 39.443 39.443 39.425 0.018 RESID 275 (D): H 8.694 8.694 8.742 -0.048 RESID 276 (L): N 123.192 123.192 121.062 2.130 RESID 276 (L): HA 4.392 4.392 4.058 0.334 RESID 276 (L): CA 57.971 57.971 57.873 0.098 RESID 276 (L): CB 42.542 42.542 42.009 0.533 RESID 276 (L): H 8.013 8.013 7.193 0.820 RESID 277 (V): N 126.898 126.898 119.194 7.704 RESID 277 (V): HA 3.855 3.855 3.673 0.182 RESID 277 (V): CA 66.663 66.663 67.011 -0.348 RESID 277 (V): CB 32.058 32.058 31.568 0.490 RESID 277 (V): H 8.781 8.781 7.993 0.788 RESID 278 (T): N 117.500 117.500 116.787 0.713 RESID 278 (T): HA 4.030 4.030 3.879 0.151 RESID 278 (T): CA 66.589 66.589 67.390 -0.801 RESID 278 (T): CB 68.410 68.410 68.521 -0.111 RESID 278 (T): H 8.722 8.722 8.412 0.310 RESID 279 (A): N 124.700 124.700 123.933 0.767 RESID 279 (A): HA 4.261 4.261 4.042 0.219 RESID 279 (A): CA 55.296 55.296 55.089 0.207 RESID 279 (A): CB 17.949 17.949 17.809 0.140 RESID 279 (A): H 8.239 8.239 8.105 0.134 RESID 280 (C): N 119.276 119.276 117.990 1.286 RESID 280 (C): HA 4.114 4.114 3.893 0.221 RESID 280 (C): CA 62.103 62.103 63.364 -1.261 RESID 280 (C): CB 26.496 26.496 27.253 -0.757 RESID 280 (C): H 8.128 8.128 7.692 0.436 RESID 281 (N): N 118.000 118.000 118.526 -0.526 RESID 281 (N): HA 4.560 4.560 4.548 0.012 RESID 281 (N): CA 56.139 56.139 56.963 -0.824 RESID 281 (N): CB 36.965 36.965 38.449 -1.484 RESID 281 (N): H 8.725 8.725 7.900 0.825 RESID 282 (S): N 116.601 116.601 116.825 -0.224 RESID 282 (S): HA 4.363 4.363 4.212 0.151 RESID 282 (S): CA 61.899 61.899 61.493 0.406 RESID 282 (S): CB 62.630 62.630 63.093 -0.463 RESID 282 (S): H 8.542 8.542 7.896 0.646 RESID 283 (V): N 123.272 123.272 121.965 1.307 RESID 283 (V): HA 3.677 3.677 3.479 0.198 RESID 283 (V): CA 66.508 66.508 66.393 0.115 RESID 283 (V): CB 31.218 31.218 31.444 -0.226 RESID 283 (V): H 7.990 7.990 8.156 -0.166 RESID 284 (F): N 118.594 118.594 118.782 -0.188 RESID 284 (F): HA 4.013 4.013 4.244 -0.231 RESID 284 (F): CA 63.500 63.500 61.332 2.168 RESID 284 (F): CB 38.996 38.996 38.472 0.524 RESID 284 (F): H 8.190 8.190 7.935 0.255 RESID 285 (E): N 120.905 120.905 120.686 0.219 RESID 285 (E): HA 4.205 4.205 4.036 0.169 RESID 285 (E): CA 59.214 59.214 59.680 -0.466 RESID 285 (E): CB 29.500 29.500 29.604 -0.104 RESID 285 (E): H 8.699 8.699 8.607 0.092 RESID 286 (N): N 117.997 117.997 117.834 0.163 RESID 286 (N): HA 4.595 4.595 4.654 -0.059 RESID 286 (N): CA 55.615 55.615 55.586 0.029 RESID 286 (N): CB 38.852 38.852 38.665 0.187 RESID 286 (N): H 8.082 8.082 8.218 -0.136 RESID 287 (L): N 120.800 120.800 121.620 -0.820 RESID 287 (L): HA 4.117 4.117 4.341 -0.224 RESID 287 (L): CA 57.798 57.798 57.984 -0.186 RESID 287 (L): H 7.904 7.904 8.132 -0.228 RESID 288 (E): N 118.200 118.200 118.815 -0.615 RESID 288 (E): HA 4.079 4.079 3.903 0.176 RESID 288 (E): CA 58.997 58.997 60.111 -1.114 RESID 288 (E): CB 29.242 29.242 29.275 -0.033 RESID 288 (E): H 8.157 8.157 8.077 0.080 RESID 289 (Q): N 117.400 117.400 118.412 -1.012 RESID 289 (Q): HA 4.174 4.174 4.109 0.065 RESID 289 (Q): CA 57.989 57.989 58.737 -0.748 RESID 289 (Q): CB 28.080 28.080 28.089 -0.009 RESID 289 (Q): H 7.869 7.869 7.936 -0.067 RESID 290 (L): N 121.000 121.000 120.489 0.511 RESID 290 (L): HA 4.173 4.173 3.844 0.329 RESID 290 (L): CA 57.138 57.138 57.770 -0.632 RESID 290 (L): CB 42.000 42.000 41.508 0.492 RESID 290 (L): H 7.968 7.968 7.442 0.526 RESID 291 (L): N 118.900 118.900 119.185 -0.285 RESID 291 (L): HA 4.241 4.241 3.963 0.278 RESID 291 (L): CA 56.360 56.360 57.364 -1.004 RESID 291 (L): CB 41.472 41.472 42.231 -0.759 RESID 291 (L): H 8.154 8.154 7.716 0.438 RESID 292 (Q): N 117.993 117.993 117.045 0.948 RESID 292 (Q): HA 4.272 4.272 4.067 0.205 RESID 292 (Q): CA 56.632 56.632 58.000 -1.368 RESID 292 (Q): CB 28.584 28.584 29.302 -0.718 RESID 292 (Q): H 7.896 7.896 7.671 0.225 RESID 293 (Q): N 118.889 118.889 120.248 -1.359 RESID 293 (Q): HA 4.269 4.269 4.319 -0.050 RESID 293 (Q): CA 56.454 56.454 55.369 1.085 RESID 293 (Q): CB 29.069 29.069 27.714 1.355 RESID 293 (Q): H 8.091 8.091 7.927 0.164 RESID 294 (N): N 118.604 118.604 122.862 -4.258 RESID 294 (N): HA 4.759 4.759 4.797 -0.038 RESID 294 (N): CA 53.221 53.221 53.316 -0.095 RESID 294 (N): CB 38.733 38.733 39.715 -0.982 RESID 294 (N): H 8.273 8.273 8.051 0.222 RESID 295 (K): N 121.685 121.685 123.230 -1.545 RESID 295 (K): HA 4.360 4.360 4.639 -0.279 RESID 295 (K): CA 56.173 56.173 56.206 -0.033 RESID 295 (K): CB 32.535 32.535 33.621 -1.086 RESID 295 (K): H 8.089 8.089 8.423 -0.334 N HA C CA CB H RESID 157 (M): ----- -0.301 ----- 0.577 ----- ----- RESID 158 (A): 1.840 -0.374 ----- 1.124 -0.969 0.172 RESID 159 (D): -0.709 -0.251 ----- 0.383 -1.848 -0.104 RESID 160 (K): 0.804 -0.171 ----- ----- ----- -0.114 RESID 161 (R): -0.038 -0.102 ----- ----- ----- -0.279 RESID 162 (G): -1.986 ----- ----- 0.284 ----- -0.184 RESID 163 (D): -0.387 -0.206 ----- 0.660 ----- 0.221 RESID 164 (G): -1.098 ----- ----- 0.057 ----- 0.126 RESID 165 (L): -0.767 -0.324 ----- 0.081 -1.028 0.065 RESID 166 (H): -5.293 -0.128 ----- -0.023 0.424 -0.637 RESID 167 (G): -2.606 ----- ----- 0.341 ----- -0.076 RESID 168 (I): -2.078 -0.008 ----- 0.697 -2.664 -0.093 RESID 169 (V): 1.864 0.322 ----- -1.416 2.501 0.564 RESID 170 (S): -1.943 0.374 ----- -0.440 -0.449 0.550 RESID 171 (C): 0.841 0.017 ----- -0.949 2.807 0.436 RESID 172 (T): 4.068 0.265 ----- 0.581 0.593 0.542 RESID 173 (A): 10.169 0.357 ----- 0.638 3.400 1.861 RESID 174 (C): 0.526 0.428 ----- -1.172 4.232 0.897 RESID 175 (G): 4.135 ----- ----- 0.459 ----- 0.011 RESID 176 (Q): 3.826 -0.117 ----- 1.778 -2.598 0.906 RESID 177 (Q): 0.754 0.220 ----- -0.445 -0.808 0.206 RESID 178 (V): -3.095 0.476 ----- -1.283 ----- 0.818 RESID 179 (N): -1.920 0.513 ----- -2.636 -0.605 0.428 RESID 181 (F): ----- 0.437 ----- -1.611 0.976 ----- RESID 182 (Q): 0.017 0.170 ----- -2.044 0.106 -0.234 RESID 183 (K): -1.559 -0.585 ----- 1.678 0.109 0.171 RESID 184 (D): -1.578 -0.336 ----- -0.337 -0.925 0.581 RESID 185 (S): -3.808 -0.017 ----- 1.084 1.825 -0.676 RESID 186 (I): -3.284 -0.153 ----- -0.704 1.557 -0.491 RESID 187 (Y): -1.862 -0.719 ----- 1.047 1.748 1.241 RESID 188 (R): -4.159 -0.089 ----- -1.562 1.444 -0.229 RESID 189 (H): -0.666 -0.333 ----- -0.387 1.361 0.709 RESID 190 (P): ----- -0.285 ----- 0.187 0.811 ----- RESID 191 (S): -3.683 0.607 ----- -2.474 1.843 0.297 RESID 192 (L): 6.187 -0.846 ----- 2.016 1.710 1.663 RESID 193 (Q): -10.373 -0.185 ----- 0.237 -1.847 0.674 RESID 194 (V): -13.109 0.060 ----- -1.394 ----- -1.569 RESID 195 (L): 0.875 0.016 ----- 3.537 0.168 0.656 RESID 196 (I): 6.995 1.511 ----- 1.036 1.347 1.942 RESID 197 (C): 6.596 -0.001 ----- 0.747 2.289 1.564 RESID 198 (K): -4.099 -0.153 ----- -0.653 0.232 -0.673 RESID 199 (N): 1.751 -0.058 ----- 0.314 -0.138 -0.278 RESID 200 (C): 8.218 0.150 ----- 2.340 2.024 1.284 RESID 201 (F): 1.387 -0.297 ----- 1.833 0.597 1.068 RESID 202 (K): -2.677 -0.177 ----- -1.369 -0.785 0.397 RESID 203 (Y): 0.324 0.209 ----- -1.003 -0.115 0.504 RESID 204 (Y): 3.947 -1.201 ----- 2.904 0.892 1.231 RESID 205 (M): -5.177 0.186 ----- -4.657 -2.852 -0.781 RESID 206 (S): 4.173 -0.426 ----- 1.986 -1.405 -0.688 RESID 207 (D): -3.489 -0.244 ----- -0.414 0.119 -1.003 RESID 208 (D): -3.222 -0.585 ----- 0.555 -1.730 -0.003 RESID 209 (I): 4.292 -0.429 ----- 2.023 0.854 -0.291 RESID 210 (S): 6.365 -0.415 ----- 0.262 0.485 0.116 RESID 211 (R): -3.181 -0.002 ----- -0.513 3.095 -0.109 RESID 212 (D): -2.973 0.105 ----- -2.301 -0.682 0.379 RESID 213 (S): -1.738 0.042 ----- -0.095 -0.720 -0.085 RESID 214 (D): 1.790 0.142 ----- 1.075 1.305 0.413 RESID 215 (G): 0.239 ----- ----- -0.623 ----- 0.078 RESID 216 (M): 2.990 0.468 ----- -1.639 -3.009 1.148 RESID 217 (D): 7.868 0.229 ----- 1.800 ----- 0.761 RESID 218 (E): -11.812 -0.304 ----- 0.087 ----- 0.091 RESID 219 (Q): -1.524 -0.148 ----- 0.285 ----- -0.454 RESID 220 (C): 4.652 -1.114 ----- 1.183 1.522 -0.111 RESID 221 (R): 6.041 -0.333 ----- -2.452 ----- 0.636 RESID 222 (W): 3.714 -0.264 ----- 0.542 0.819 1.530 RESID 223 (C): 5.009 0.022 ----- 2.640 5.503 1.008 RESID 224 (A): -0.114 0.163 ----- -0.594 0.091 0.690 RESID 225 (E): -2.164 0.859 ----- -2.398 ----- 0.362 RESID 226 (G): 2.029 ----- ----- -0.178 ----- 1.382 RESID 227 (G): -0.649 ----- ----- 0.967 ----- -0.509 RESID 228 (N): 5.135 0.620 ----- -0.721 -0.238 0.349 RESID 229 (L): 1.236 -0.255 ----- 0.955 0.193 0.883 RESID 230 (I): 0.463 0.495 ----- -0.999 -0.933 0.253 RESID 231 (C): -2.567 -0.497 ----- -0.032 0.653 0.290 RESID 232 (C): 0.215 -0.674 ----- 3.683 1.605 -0.094 RESID 233 (D): -1.768 0.037 ----- 2.567 0.958 0.283 RESID 234 (F): 5.381 -0.064 ----- 1.662 1.652 2.981 RESID 235 (C): 6.623 0.493 ----- 0.102 3.573 0.438 RESID 236 (H): -5.787 0.822 ----- -1.207 2.307 -1.518 RESID 237 (N): 4.802 -0.078 ----- 2.271 ----- 1.050 RESID 238 (A): -1.934 -0.018 ----- 0.408 2.894 0.949 RESID 239 (F): -4.675 0.893 ----- -0.455 1.650 0.203 RESID 240 (C): 1.900 0.818 ----- -0.492 3.100 1.869 RESID 241 (K): -6.247 -0.062 ----- -0.194 0.318 -0.540 RESID 242 (K): -0.575 -0.136 ----- 1.392 0.333 -0.570 RESID 243 (C): 7.875 -0.532 ----- 1.970 1.167 1.706 RESID 244 (I): -1.756 -0.336 ----- 0.103 ----- 0.366 RESID 245 (L): -0.878 -0.720 ----- 0.650 -0.054 0.066 RESID 246 (R): -0.421 -0.312 ----- 0.601 0.316 0.416 RESID 247 (N): -5.147 0.076 ----- 0.971 3.448 -1.035 RESID 248 (L): 1.370 0.295 ----- 0.020 0.061 0.569 RESID 249 (G): 2.379 ----- ----- -0.068 ----- 0.117 RESID 250 (R): -4.404 -0.383 ----- 0.362 -0.295 -0.049 RESID 251 (K): 1.281 0.126 ----- -0.269 -0.387 0.067 RESID 252 (E): 2.853 0.286 ----- -0.846 -1.031 -0.658 RESID 253 (L): -3.534 0.123 ----- -0.169 -0.377 -0.357 RESID 254 (S): -1.581 -0.028 ----- -0.118 -0.470 0.303 RESID 255 (T): -0.181 -0.058 ----- -0.426 -0.146 0.088 RESID 256 (I): -2.697 -0.398 ----- 0.025 0.369 -0.822 RESID 257 (M): -1.297 0.136 ----- -2.634 -0.629 0.354 RESID 258 (D): 1.248 -0.234 ----- 1.226 0.861 -0.206 RESID 259 (E): 2.560 -0.257 ----- 2.042 -0.453 0.420 RESID 260 (N): 0.455 0.327 ----- -0.370 1.226 -0.058 RESID 261 (N): 5.811 0.682 ----- -2.249 3.140 -0.756 RESID 262 (Q): 6.297 0.461 ----- 1.214 0.727 0.651 RESID 263 (W): 4.038 0.022 ----- 0.728 0.752 2.347 RESID 264 (Y): 1.053 0.107 ----- -2.851 -0.793 -0.523 RESID 265 (C): 10.216 ----- ----- ----- ----- 0.495 RESID 266 (Y): ----- -0.612 ----- 0.934 1.269 ----- RESID 267 (I): -0.272 -0.758 ----- 0.279 -3.060 1.663 RESID 268 (C): 5.720 -0.354 ----- 3.623 2.627 -0.426 RESID 269 (H): 5.847 0.477 ----- -0.842 2.344 1.169 RESID 270 (P): ----- 0.502 ----- -0.140 0.959 ----- RESID 271 (E): 0.228 -0.379 ----- 4.192 -2.072 0.284 RESID 272 (P): ----- -0.021 ----- 1.724 0.815 ----- RESID 273 (L): -2.175 -0.594 ----- ----- -0.083 0.693 RESID 274 (L): -3.063 0.059 ----- -0.132 0.731 -0.719 RESID 275 (D): 0.635 0.204 ----- 0.542 0.018 -0.048 RESID 276 (L): 2.130 0.334 ----- 0.098 0.533 0.820 RESID 277 (V): 7.704 0.182 ----- -0.348 0.490 0.788 RESID 278 (T): 0.713 0.151 ----- -0.801 -0.111 0.310 RESID 279 (A): 0.767 0.219 ----- 0.207 0.140 0.134 RESID 280 (C): 1.286 0.221 ----- -1.261 -0.757 0.436 RESID 281 (N): -0.526 0.012 ----- -0.824 -1.484 0.825 RESID 282 (S): -0.224 0.151 ----- 0.406 -0.463 0.646 RESID 283 (V): 1.307 0.198 ----- 0.115 -0.226 -0.166 RESID 284 (F): -0.188 -0.231 ----- 2.168 0.524 0.255 RESID 285 (E): 0.219 0.169 ----- -0.466 -0.104 0.092 RESID 286 (N): 0.163 -0.059 ----- 0.029 0.187 -0.136 RESID 287 (L): -0.820 -0.224 ----- -0.186 ----- -0.228 RESID 288 (E): -0.615 0.176 ----- -1.114 -0.033 0.080 RESID 289 (Q): -1.012 0.065 ----- -0.748 -0.009 -0.067 RESID 290 (L): 0.511 0.329 ----- -0.632 0.492 0.526 RESID 291 (L): -0.285 0.278 ----- -1.004 -0.759 0.438 RESID 292 (Q): 0.948 0.205 ----- -1.368 -0.718 0.225 RESID 293 (Q): -1.359 -0.050 ----- 1.085 1.355 0.164 RESID 294 (N): -4.258 -0.038 ----- -0.095 -0.982 0.222 RESID 295 (K): -1.545 -0.279 ----- -0.033 -1.086 -0.334 DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 132 Average Difference: -0.341 +/- 3.941 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 146 Average Difference: -0.021 +/- 0.405 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: 1.406 ppm Count: 135 Average Difference: -0.123 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 1.572 ppm Count: 116 Average Difference: -0.428 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.782 ppm Count: 132 Average Difference: -0.293 +/- 0.728 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.623 -0.236 RESID 156 (A): CA 52.445 52.445 52.299 0.146 RESID 156 (A): CB 19.256 19.256 19.880 -0.624 RESID 157 (M): HA 4.476 4.476 4.616 -0.140 RESID 157 (M): CA 55.401 55.401 55.263 0.138 RESID 158 (A): N 124.828 124.828 125.584 -0.756 RESID 158 (A): HA 4.314 4.314 4.477 -0.163 RESID 158 (A): CA 52.511 52.511 52.249 0.262 RESID 158 (A): CB 19.001 19.001 19.713 -0.712 RESID 158 (A): H 8.382 8.382 8.375 0.007 RESID 159 (D): N 119.418 119.418 119.490 -0.072 RESID 159 (D): HA 4.590 4.590 4.945 -0.355 RESID 159 (D): CA 54.136 54.136 53.681 0.455 RESID 159 (D): CB 41.015 41.015 42.498 -1.483 RESID 159 (D): H 8.312 8.312 8.168 0.144 RESID 160 (K): N 121.604 121.604 119.727 1.877 RESID 160 (K): HA 4.343 4.343 4.647 -0.304 RESID 160 (K): H 8.274 8.274 8.295 -0.021 RESID 161 (R): N 121.611 121.611 120.832 0.779 RESID 161 (R): HA 4.327 4.327 4.570 -0.243 RESID 161 (R): H 8.430 8.430 8.905 -0.475 RESID 162 (G): N 109.606 109.606 109.443 0.163 RESID 162 (G): CA 45.047 45.047 44.798 0.249 RESID 162 (G): H 8.473 8.473 8.119 0.354 RESID 163 (D): N 120.187 120.187 120.729 -0.542 RESID 163 (D): HA 4.649 4.649 4.774 -0.125 RESID 163 (D): CA 54.151 54.151 54.067 0.084 RESID 163 (D): H 8.296 8.296 8.133 0.163 RESID 164 (G): N 108.816 108.816 110.750 -1.934 RESID 164 (G): CA 45.367 45.367 44.919 0.448 RESID 164 (G): H 8.458 8.458 8.336 0.122 RESID 165 (L): N 121.195 121.195 121.950 -0.755 RESID 165 (L): HA 4.316 4.316 4.650 -0.334 RESID 165 (L): CA 55.000 55.000 54.365 0.634 RESID 165 (L): CB 41.932 41.932 44.148 -2.216 RESID 165 (L): H 8.137 8.137 7.855 0.282 RESID 166 (H): N 119.387 119.387 121.093 -1.706 RESID 166 (H): HA 4.655 4.655 4.330 0.325 RESID 166 (H): CA 56.269 56.269 55.648 0.621 RESID 166 (H): CB 30.697 30.697 29.861 0.836 RESID 166 (H): H 8.270 8.270 8.637 -0.367 RESID 167 (G): N 109.899 109.899 108.239 1.660 RESID 167 (G): CA 45.105 45.105 44.204 0.901 RESID 167 (G): H 8.276 8.276 8.054 0.222 RESID 168 (I): N 119.597 119.597 120.471 -0.874 RESID 168 (I): HA 4.323 4.323 4.155 0.168 RESID 168 (I): CA 60.600 60.600 60.109 0.491 RESID 168 (I): CB 38.950 38.950 40.937 -1.987 RESID 168 (I): H 7.962 7.962 8.113 -0.151 RESID 169 (V): N 127.578 127.578 126.549 1.029 RESID 169 (V): HA 4.280 4.280 3.829 0.451 RESID 169 (V): CA 61.317 61.317 63.106 -1.789 RESID 169 (V): CB 33.402 33.402 30.738 2.664 RESID 169 (V): H 9.011 9.011 8.425 0.586 RESID 170 (S): N 118.596 118.596 120.260 -1.664 RESID 170 (S): HA 5.140 5.140 4.740 0.400 RESID 170 (S): CA 55.985 55.985 55.975 0.010 RESID 170 (S): CB 65.261 65.261 65.578 -0.316 RESID 170 (S): H 8.242 8.242 7.658 0.584 RESID 171 (C): N 123.783 123.783 122.736 1.047 RESID 171 (C): HA 4.181 4.181 4.164 0.017 RESID 171 (C): CA 59.844 59.844 60.816 -0.972 RESID 171 (C): CB 31.373 31.373 28.593 2.780 RESID 171 (C): H 8.894 8.894 8.542 0.352 RESID 172 (T): N 121.703 121.703 117.471 4.232 RESID 172 (T): HA 4.386 4.386 4.094 0.292 RESID 172 (T): CA 64.667 64.667 64.767 -0.100 RESID 172 (T): CB 69.498 69.498 68.743 0.755 RESID 172 (T): H 8.788 8.788 8.309 0.479 RESID 173 (A): N 131.364 131.364 121.946 9.418 RESID 173 (A): HA 4.496 4.496 4.250 0.246 RESID 173 (A): CA 54.025 54.025 53.717 0.309 RESID 173 (A): CB 22.182 22.182 18.678 3.504 RESID 173 (A): H 9.680 9.680 7.843 1.837 RESID 174 (C): N 115.498 115.498 115.363 0.135 RESID 174 (C): HA 4.968 4.968 4.591 0.377 RESID 174 (C): CA 58.094 58.094 58.723 -0.629 RESID 174 (C): CB 33.244 33.244 29.086 4.158 RESID 174 (C): H 8.470 8.470 7.515 0.955 RESID 175 (G): N 112.464 112.464 108.943 3.521 RESID 175 (G): CA 45.706 45.706 45.116 0.590 RESID 175 (G): H 7.884 7.884 7.974 -0.090 RESID 176 (Q): N 121.784 121.784 118.379 3.405 RESID 176 (Q): HA 4.376 4.376 4.504 -0.128 RESID 176 (Q): CA 56.291 56.291 54.637 1.654 RESID 176 (Q): CB 29.341 29.341 31.949 -2.608 RESID 176 (Q): H 8.723 8.723 8.032 0.691 RESID 177 (Q): N 122.900 122.900 121.560 1.340 RESID 177 (Q): HA 4.530 4.530 4.220 0.310 RESID 177 (Q): CA 56.550 56.550 56.235 0.315 RESID 177 (Q): CB 28.460 28.460 28.789 -0.329 RESID 177 (Q): H 8.721 8.721 8.505 0.216 RESID 178 (V): N 121.000 121.000 123.053 -2.053 RESID 178 (V): HA 4.524 4.524 3.972 0.552 RESID 178 (V): CA 59.877 59.877 60.897 -1.020 RESID 178 (V): H 8.689 8.689 7.754 0.935 RESID 179 (N): N 121.392 121.392 123.416 -2.024 RESID 179 (N): HA 4.876 4.876 4.284 0.592 RESID 179 (N): CA 52.149 52.149 54.288 -2.139 RESID 179 (N): CB 37.977 37.977 37.500 0.477 RESID 179 (N): H 8.635 8.635 8.470 0.165 RESID 181 (F): HA 4.460 4.460 4.737 -0.277 RESID 181 (F): CA 56.998 56.998 57.442 -0.444 RESID 181 (F): CB 38.393 38.393 40.647 -2.254 RESID 182 (Q): N 119.300 119.300 124.970 -5.670 RESID 182 (Q): HA 4.518 4.518 4.708 -0.190 RESID 182 (Q): CA 54.342 54.342 55.013 -0.671 RESID 182 (Q): CB 30.350 30.350 31.760 -1.410 RESID 182 (Q): H 7.494 7.494 7.990 -0.496 RESID 183 (K): N 124.516 124.516 126.311 -1.795 RESID 183 (K): HA 3.922 3.922 4.570 -0.648 RESID 183 (K): CA 58.312 58.312 56.410 1.902 RESID 183 (K): CB 32.286 32.286 32.298 -0.012 RESID 183 (K): H 8.779 8.779 8.836 -0.057 RESID 184 (D): N 116.500 116.500 115.584 0.916 RESID 184 (D): HA 4.459 4.459 4.798 -0.339 RESID 184 (D): CA 54.536 54.536 53.943 0.593 RESID 184 (D): CB 39.971 39.971 40.271 -0.300 RESID 184 (D): H 8.556 8.556 8.023 0.533 RESID 185 (S): N 111.505 111.505 114.085 -2.580 RESID 185 (S): HA 4.695 4.695 4.678 0.017 RESID 185 (S): CA 59.747 59.747 58.441 1.306 RESID 185 (S): CB 65.198 65.198 63.816 1.382 RESID 185 (S): H 7.933 7.933 8.544 -0.611 RESID 186 (I): N 113.394 113.394 116.627 -3.233 RESID 186 (I): HA 4.886 4.886 4.990 -0.104 RESID 186 (I): CA 59.579 59.579 60.385 -0.806 RESID 186 (I): CB 41.812 41.812 40.749 1.063 RESID 186 (I): H 7.105 7.105 7.592 -0.487 RESID 187 (Y): N 119.098 119.098 120.251 -1.153 RESID 187 (Y): HA 4.523 4.523 5.146 -0.623 RESID 187 (Y): CA 57.260 57.260 56.184 1.076 RESID 187 (Y): CB 43.440 43.440 41.136 2.304 RESID 187 (Y): H 8.954 8.954 7.894 1.060 RESID 188 (R): N 118.502 118.502 122.213 -3.711 RESID 188 (R): HA 4.637 4.637 4.739 -0.102 RESID 188 (R): CA 54.752 54.752 56.294 -1.542 RESID 188 (R): CB 31.251 31.251 30.071 1.180 RESID 188 (R): H 8.412 8.412 8.623 -0.211 RESID 189 (H): N 126.596 126.596 127.236 -0.640 RESID 189 (H): HA 4.592 4.592 4.913 -0.321 RESID 189 (H): CA 55.721 55.721 56.104 -0.383 RESID 189 (H): CB 32.472 32.472 31.064 1.408 RESID 189 (H): H 9.813 9.813 9.108 0.705 RESID 190 (P): HA 4.298 4.298 4.553 -0.255 RESID 190 (P): CA 65.276 65.276 64.891 0.385 RESID 190 (P): CB 32.851 32.851 32.194 0.657 RESID 191 (S): N 110.003 110.003 113.729 -3.726 RESID 191 (S): HA 4.918 4.918 4.301 0.617 RESID 191 (S): CA 59.031 59.031 61.018 -1.987 RESID 191 (S): CB 65.104 65.104 63.320 1.784 RESID 191 (S): H 8.934 8.934 8.533 0.401 RESID 192 (L): N 120.959 120.959 113.832 7.127 RESID 192 (L): HA 4.129 4.129 4.936 -0.807 RESID 192 (L): CA 55.146 55.146 53.219 1.927 RESID 192 (L): CB 43.996 43.996 42.479 1.517 RESID 192 (L): H 8.649 8.649 7.015 1.634 RESID 193 (Q): N 108.600 108.600 119.344 -10.744 RESID 193 (Q): HA 3.905 3.905 4.082 -0.177 RESID 193 (Q): CA 56.814 56.814 56.579 0.235 RESID 193 (Q): CB 25.034 25.034 26.840 -1.806 RESID 193 (Q): H 8.465 8.465 7.854 0.611 RESID 194 (V): N 105.325 105.325 118.695 -13.370 RESID 194 (V): HA 4.550 4.550 4.472 0.078 RESID 194 (V): CA 58.641 58.641 60.191 -1.550 RESID 194 (V): H 6.256 6.256 7.796 -1.540 RESID 195 (L): N 123.100 123.100 122.103 0.997 RESID 195 (L): HA 4.816 4.816 4.784 0.032 RESID 195 (L): CA 58.182 58.182 54.574 3.608 RESID 195 (L): CB 43.570 43.570 43.124 0.446 RESID 195 (L): H 9.154 9.154 8.461 0.693 RESID 196 (I): N 124.396 124.396 117.221 7.175 RESID 196 (I): HA 6.352 6.352 4.828 1.524 RESID 196 (I): CA 59.230 59.230 58.216 1.014 RESID 196 (I): CB 43.270 43.270 41.875 1.395 RESID 196 (I): H 9.766 9.766 7.803 1.963 RESID 197 (C): N 121.500 121.500 115.001 6.499 RESID 197 (C): HA 5.262 5.262 5.236 0.026 RESID 197 (C): CA 56.703 56.703 56.104 0.599 RESID 197 (C): CB 33.300 33.300 31.301 1.999 RESID 197 (C): H 9.882 9.882 8.306 1.576 RESID 198 (K): N 117.995 117.995 122.081 -4.086 RESID 198 (K): HA 3.989 3.989 4.138 -0.149 RESID 198 (K): CA 59.660 59.660 60.123 -0.464 RESID 198 (K): CB 32.700 32.700 32.316 0.384 RESID 198 (K): H 8.089 8.089 8.528 -0.439 RESID 199 (N): N 119.200 119.200 117.557 1.643 RESID 199 (N): HA 4.514 4.514 4.610 -0.096 RESID 199 (N): CA 56.720 56.720 56.160 0.560 RESID 199 (N): CB 38.167 38.167 38.202 -0.035 RESID 199 (N): H 8.356 8.356 8.573 -0.217 RESID 200 (C): N 126.600 126.600 119.387 7.213 RESID 200 (C): HA 4.181 4.181 3.987 0.194 RESID 200 (C): CA 65.495 65.495 63.296 2.199 RESID 200 (C): CB 28.182 28.182 26.068 2.114 RESID 200 (C): H 9.189 9.189 7.898 1.291 RESID 201 (F): N 121.962 121.962 120.426 1.536 RESID 201 (F): HA 3.870 3.870 4.175 -0.305 RESID 201 (F): CA 62.269 62.269 60.752 1.517 RESID 201 (F): CB 39.167 39.167 38.542 0.625 RESID 201 (F): H 8.826 8.826 8.296 0.530 RESID 202 (K): N 117.400 117.400 120.190 -2.790 RESID 202 (K): HA 3.698 3.698 3.882 -0.184 RESID 202 (K): CA 58.952 58.952 60.092 -1.140 RESID 202 (K): CB 31.542 31.542 32.320 -0.778 RESID 202 (K): H 8.512 8.512 7.888 0.624 RESID 203 (Y): N 120.400 120.400 120.606 -0.206 RESID 203 (Y): HA 4.414 4.414 4.190 0.224 RESID 203 (Y): CA 60.772 60.772 61.642 -0.870 RESID 203 (Y): CB 38.446 38.446 38.725 -0.279 RESID 203 (Y): H 8.133 8.133 7.699 0.434 RESID 204 (Y): N 121.783 121.783 117.887 3.896 RESID 204 (Y): HA 3.495 3.495 4.632 -1.137 RESID 204 (Y): CA 61.950 61.950 59.200 2.750 RESID 204 (Y): CB 38.492 38.492 37.602 0.890 RESID 204 (Y): H 8.765 8.765 7.615 1.150 RESID 205 (M): N 110.800 110.800 115.082 -4.282 RESID 205 (M): HA 4.349 4.349 4.189 0.160 RESID 205 (M): CA 53.505 53.505 58.081 -4.576 RESID 205 (M): CB 30.384 30.384 33.408 -3.024 RESID 205 (M): H 7.771 7.771 8.394 -0.623 RESID 206 (S): N 116.800 116.800 112.789 4.011 RESID 206 (S): HA 3.919 3.919 4.364 -0.445 RESID 206 (S): CA 61.621 61.621 59.786 1.835 RESID 206 (S): CB 62.611 62.611 64.601 -1.990 RESID 206 (S): H 7.581 7.581 8.264 -0.683 RESID 207 (D): N 117.400 117.400 121.434 -4.034 RESID 207 (D): HA 4.572 4.572 4.770 -0.198 RESID 207 (D): CA 53.099 53.099 53.285 -0.186 RESID 207 (D): CB 43.188 43.188 42.562 0.626 RESID 207 (D): H 7.085 7.085 8.162 -1.077 RESID 208 (D): N 119.405 119.405 122.525 -3.120 RESID 208 (D): HA 4.389 4.389 4.952 -0.563 RESID 208 (D): CA 53.900 53.900 53.413 0.488 RESID 208 (D): CB 41.349 41.349 42.699 -1.350 RESID 208 (D): H 8.439 8.439 8.437 0.002 RESID 209 (I): N 124.698 124.698 120.852 3.846 RESID 209 (I): HA 4.000 4.000 4.357 -0.357 RESID 209 (I): CA 62.278 62.278 60.672 1.606 RESID 209 (I): CB 39.291 39.291 38.503 0.788 RESID 209 (I): H 8.128 8.128 8.410 -0.282 RESID 210 (S): N 126.703 126.703 120.967 5.736 RESID 210 (S): HA 4.365 4.365 4.684 -0.319 RESID 210 (S): CA 57.769 57.769 57.762 0.007 RESID 210 (S): CB 64.991 64.991 65.233 -0.242 RESID 210 (S): H 8.815 8.815 8.611 0.204 RESID 211 (R): N 116.885 116.885 119.865 -2.980 RESID 211 (R): HA 5.042 5.042 5.028 0.014 RESID 211 (R): CA 54.400 54.400 54.381 0.019 RESID 211 (R): CB 34.284 34.284 31.489 2.795 RESID 211 (R): H 8.365 8.365 8.435 -0.070 RESID 212 (D): N 121.982 121.982 124.675 -2.693 RESID 212 (D): HA 4.615 4.615 4.506 0.109 RESID 212 (D): CA 52.222 52.222 54.849 -2.627 RESID 212 (D): CB 41.502 41.502 42.500 -0.998 RESID 212 (D): H 8.706 8.706 8.408 0.298 RESID 213 (S): N 114.164 114.164 116.434 -2.270 RESID 213 (S): HA 4.212 4.212 4.156 0.056 RESID 213 (S): CA 60.840 60.840 61.491 -0.651 RESID 213 (S): CB 62.714 62.714 63.136 -0.422 RESID 213 (S): H 8.687 8.687 8.949 -0.262 RESID 214 (D): N 120.899 120.899 120.335 0.564 RESID 214 (D): HA 4.825 4.825 4.750 0.075 RESID 214 (D): CA 54.211 54.211 53.950 0.261 RESID 214 (D): CB 41.558 41.558 39.709 1.849 RESID 214 (D): H 8.193 8.193 7.599 0.594 RESID 215 (G): N 108.300 108.300 107.225 1.075 RESID 215 (G): CA 45.397 45.397 46.077 -0.680 RESID 215 (G): H 8.234 8.234 8.154 0.080 RESID 216 (M): N 120.002 120.002 117.609 2.393 RESID 216 (M): HA 4.972 4.972 4.603 0.369 RESID 216 (M): CA 53.151 53.151 54.502 -1.351 RESID 216 (M): CB 32.311 32.311 35.707 -3.396 RESID 216 (M): H 8.376 8.376 7.304 1.072 RESID 217 (D): N 127.300 127.300 119.710 7.590 RESID 217 (D): HA 4.966 4.966 4.848 0.118 RESID 217 (D): CA 55.569 55.569 53.664 1.905 RESID 217 (D): H 9.368 9.368 8.679 0.689 RESID 218 (E): N 114.400 114.400 124.355 -9.955 RESID 218 (E): HA 4.156 4.156 4.440 -0.284 RESID 218 (E): CA 55.850 55.850 56.022 -0.172 RESID 218 (E): H 8.583 8.583 8.637 -0.054 RESID 219 (Q): N 115.500 115.500 117.010 -1.510 RESID 219 (Q): HA 4.311 4.311 4.460 -0.149 RESID 219 (Q): CA 55.346 55.346 55.303 0.043 RESID 219 (Q): H 7.158 7.158 7.593 -0.435 RESID 220 (C): N 122.600 122.600 117.976 4.624 RESID 220 (C): HA 4.077 4.077 5.192 -1.115 RESID 220 (C): CA 57.529 57.529 56.326 1.203 RESID 220 (C): CB 31.972 31.972 30.489 1.483 RESID 220 (C): H 8.248 8.248 8.332 -0.084 RESID 221 (R): N 130.363 130.363 123.920 6.443 RESID 221 (R): HA 4.067 4.067 4.430 -0.363 RESID 221 (R): CA 55.016 55.016 57.821 -2.805 RESID 221 (R): H 9.145 9.145 8.410 0.735 RESID 222 (W): N 124.200 124.200 120.446 3.754 RESID 222 (W): HA 4.436 4.436 4.721 -0.285 RESID 222 (W): CA 60.080 60.080 59.589 0.491 RESID 222 (W): CB 31.194 31.194 30.366 0.828 RESID 222 (W): H 9.689 9.689 8.151 1.538 RESID 223 (C): N 116.297 116.297 110.873 5.424 RESID 223 (C): HA 5.091 5.091 4.943 0.148 RESID 223 (C): CA 59.102 59.102 56.132 2.970 RESID 223 (C): CB 32.338 32.338 27.374 4.964 RESID 223 (C): H 8.822 8.822 7.798 1.024 RESID 224 (A): N 123.112 123.112 124.023 -0.911 RESID 224 (A): HA 4.406 4.406 4.311 0.095 RESID 224 (A): CA 52.851 52.851 53.183 -0.332 RESID 224 (A): CB 17.720 17.720 18.064 -0.344 RESID 224 (A): H 8.787 8.787 8.167 0.620 RESID 225 (E): N 118.300 118.300 119.842 -1.542 RESID 225 (E): HA 5.308 5.308 4.479 0.829 RESID 225 (E): CA 53.299 53.299 55.796 -2.497 RESID 225 (E): H 8.541 8.541 8.164 0.377 RESID 226 (G): N 111.995 111.995 110.004 1.991 RESID 226 (G): CA 44.403 44.403 45.462 -1.059 RESID 226 (G): H 9.837 9.837 8.482 1.355 RESID 227 (G): N 106.600 106.600 106.670 -0.070 RESID 227 (G): CA 44.971 44.971 43.954 1.017 RESID 227 (G): H 7.772 7.772 8.359 -0.587 RESID 228 (N): N 124.277 124.277 119.064 5.213 RESID 228 (N): HA 5.081 5.081 4.459 0.622 RESID 228 (N): CA 53.100 53.100 53.874 -0.774 RESID 228 (N): CB 38.084 38.084 38.327 -0.243 RESID 228 (N): H 8.876 8.876 8.528 0.348 RESID 229 (L): N 123.050 123.050 122.139 0.911 RESID 229 (L): HA 4.600 4.600 4.872 -0.272 RESID 229 (L): CA 54.362 54.362 53.383 0.980 RESID 229 (L): CB 43.500 43.500 43.573 -0.073 RESID 229 (L): H 8.901 8.901 8.028 0.873 RESID 230 (I): N 123.552 123.552 122.866 0.686 RESID 230 (I): HA 4.485 4.485 4.034 0.451 RESID 230 (I): CA 60.700 60.700 61.481 -0.781 RESID 230 (I): CB 37.399 37.399 38.281 -0.882 RESID 230 (I): H 9.406 9.406 9.210 0.196 RESID 231 (C): N 124.637 124.637 126.701 -2.064 RESID 231 (C): HA 4.875 4.875 5.434 -0.559 RESID 231 (C): CA 58.359 58.359 58.046 0.313 RESID 231 (C): CB 29.434 29.434 29.619 -0.185 RESID 231 (C): H 8.809 8.809 8.440 0.369 RESID 232 (C): N 125.697 125.697 125.759 -0.062 RESID 232 (C): HA 4.284 4.284 4.888 -0.604 RESID 232 (C): CA 61.884 61.884 57.740 4.144 RESID 232 (C): CB 31.170 31.170 29.995 1.175 RESID 232 (C): H 8.579 8.579 8.739 -0.160 RESID 233 (D): N 123.600 123.600 126.916 -3.316 RESID 233 (D): HA 4.757 4.757 4.525 0.232 RESID 233 (D): CA 56.989 56.989 54.031 2.958 RESID 233 (D): CB 41.629 41.629 39.924 1.705 RESID 233 (D): H 8.577 8.577 8.260 0.317 RESID 234 (F): N 122.100 122.100 116.403 5.697 RESID 234 (F): HA 4.526 4.526 4.548 -0.022 RESID 234 (F): CA 59.909 59.909 58.167 1.742 RESID 234 (F): CB 41.849 41.849 40.347 1.502 RESID 234 (F): H 10.432 10.432 7.163 3.269 RESID 235 (C): N 124.300 124.300 117.242 7.058 RESID 235 (C): HA 5.156 5.156 4.748 0.408 RESID 235 (C): CA 58.045 58.045 57.947 0.098 RESID 235 (C): CB 31.407 31.407 26.781 4.626 RESID 235 (C): H 8.476 8.476 7.898 0.578 RESID 236 (H): N 112.598 112.598 118.932 -6.334 RESID 236 (H): HA 4.983 4.983 4.150 0.833 RESID 236 (H): CA 55.398 55.398 57.306 -1.909 RESID 236 (H): CB 30.257 30.257 27.319 2.938 RESID 236 (H): H 6.699 6.699 8.002 -1.303 RESID 237 (N): N 123.600 123.600 117.714 5.886 RESID 237 (N): HA 4.801 4.801 5.225 -0.424 RESID 237 (N): CA 55.616 55.616 52.526 3.090 RESID 237 (N): H 9.097 9.097 7.796 1.301 RESID 238 (A): N 122.000 122.000 123.761 -1.761 RESID 238 (A): HA 5.409 5.409 5.340 0.069 RESID 238 (A): CA 50.364 50.364 50.236 0.127 RESID 238 (A): CB 25.070 25.070 22.333 2.737 RESID 238 (A): H 9.885 9.885 8.424 1.461 RESID 239 (F): N 116.707 116.707 121.104 -4.397 RESID 239 (F): HA 6.028 6.028 5.139 0.889 RESID 239 (F): CA 56.217 56.217 56.742 -0.525 RESID 239 (F): CB 44.664 44.664 43.024 1.640 RESID 239 (F): H 9.450 9.450 9.292 0.158 RESID 240 (C): N 126.682 126.682 124.866 1.816 RESID 240 (C): HA 5.622 5.622 4.804 0.818 RESID 240 (C): CA 57.342 57.342 57.822 -0.480 RESID 240 (C): CB 32.257 32.257 29.149 3.108 RESID 240 (C): H 11.309 11.309 9.437 1.872 RESID 241 (K): N 117.865 117.865 124.274 -6.409 RESID 241 (K): HA 3.849 3.849 3.911 -0.062 RESID 241 (K): CA 60.070 60.070 60.236 -0.167 RESID 241 (K): CB 32.798 32.798 32.480 0.318 RESID 241 (K): H 8.230 8.230 8.802 -0.572 RESID 242 (K): N 117.949 117.949 118.473 -0.524 RESID 242 (K): HA 3.978 3.978 4.106 -0.128 RESID 242 (K): CA 60.370 60.370 58.969 1.401 RESID 242 (K): CB 32.316 32.316 31.991 0.325 RESID 242 (K): H 7.945 7.945 8.516 -0.571 RESID 243 (C): N 125.305 125.305 117.684 7.621 RESID 243 (C): HA 3.742 3.742 4.262 -0.520 RESID 243 (C): CA 64.827 64.827 62.593 2.234 RESID 243 (C): CB 28.241 28.241 26.973 1.268 RESID 243 (C): H 9.297 9.297 7.638 1.659 RESID 244 (I): N 119.687 119.687 121.325 -1.638 RESID 244 (I): HA 3.607 3.607 3.914 -0.307 RESID 244 (I): CA 65.950 65.950 66.014 -0.065 RESID 244 (I): H 7.997 7.997 7.655 0.342 RESID 245 (L): N 120.280 120.280 120.985 -0.705 RESID 245 (L): HA 3.685 3.685 4.375 -0.690 RESID 245 (L): CA 58.235 58.235 57.592 0.643 RESID 245 (L): CB 41.958 41.958 41.981 -0.023 RESID 245 (L): H 8.810 8.810 8.705 0.105 RESID 246 (R): N 116.901 116.901 118.108 -1.207 RESID 246 (R): HA 3.817 3.817 4.110 -0.293 RESID 246 (R): CA 58.980 58.980 58.252 0.728 RESID 246 (R): CB 30.600 30.600 30.221 0.379 RESID 246 (R): H 8.086 8.086 7.602 0.484 RESID 247 (N): N 111.200 111.200 116.573 -5.373 RESID 247 (N): HA 4.603 4.603 4.520 0.083 RESID 247 (N): CA 55.808 55.808 54.865 0.943 RESID 247 (N): CB 42.484 42.484 39.111 3.373 RESID 247 (N): H 7.136 7.136 8.345 -1.209 RESID 248 (L): N 118.807 118.807 117.466 1.341 RESID 248 (L): HA 4.814 4.814 4.386 0.428 RESID 248 (L): CA 55.189 55.189 55.289 -0.101 RESID 248 (L): CB 43.698 43.698 43.700 -0.002 RESID 248 (L): H 8.515 8.515 7.974 0.541 RESID 249 (G): N 108.000 108.000 106.448 1.552 RESID 249 (G): CA 44.628 44.628 44.543 0.085 RESID 249 (G): H 7.955 7.955 7.542 0.413 RESID 250 (R): N 117.797 117.797 121.062 -3.265 RESID 250 (R): HA 3.843 3.843 4.314 -0.471 RESID 250 (R): CA 58.682 58.682 58.425 0.257 RESID 250 (R): CB 29.860 29.860 30.224 -0.363 RESID 250 (R): H 8.559 8.559 8.666 -0.107 RESID 251 (K): N 120.900 120.900 119.554 1.346 RESID 251 (K): HA 4.156 4.156 4.008 0.148 RESID 251 (K): CA 59.156 59.156 59.689 -0.533 RESID 251 (K): CB 31.360 31.360 31.527 -0.167 RESID 251 (K): H 8.655 8.655 8.560 0.095 RESID 252 (E): N 122.000 122.000 118.998 3.002 RESID 252 (E): HA 4.351 4.351 4.057 0.294 RESID 252 (E): CA 58.582 58.582 59.561 -0.979 RESID 252 (E): CB 28.400 28.400 29.277 -0.877 RESID 252 (E): H 7.705 7.705 8.368 -0.663 RESID 253 (L): N 117.400 117.400 121.184 -3.784 RESID 253 (L): HA 3.917 3.917 3.779 0.138 RESID 253 (L): CA 57.998 57.998 58.095 -0.097 RESID 253 (L): CB 41.482 41.482 41.822 -0.340 RESID 253 (L): H 7.285 7.285 7.611 -0.326 RESID 254 (S): N 112.100 112.100 114.670 -2.570 RESID 254 (S): HA 4.107 4.107 4.145 -0.038 RESID 254 (S): CA 61.603 61.603 62.111 -0.508 RESID 254 (S): CB 62.622 62.622 63.040 -0.418 RESID 254 (S): H 8.326 8.326 8.010 0.316 RESID 255 (T): N 118.151 118.151 118.492 -0.341 RESID 255 (T): HA 4.026 4.026 4.090 -0.064 RESID 255 (T): CA 66.261 66.261 66.416 -0.155 RESID 255 (T): CB 68.735 68.735 68.764 -0.029 RESID 255 (T): H 7.972 7.972 7.963 0.009 RESID 256 (I): N 120.100 120.100 122.887 -2.787 RESID 256 (I): HA 3.463 3.463 3.845 -0.382 RESID 256 (I): CA 64.774 64.774 64.764 0.009 RESID 256 (I): CB 37.741 37.741 37.447 0.294 RESID 256 (I): H 7.868 7.868 8.696 -0.828 RESID 257 (M): N 114.876 114.876 117.276 -2.400 RESID 257 (M): HA 4.211 4.211 4.050 0.161 RESID 257 (M): CA 55.691 55.691 58.381 -2.690 RESID 257 (M): CB 32.000 32.000 32.867 -0.868 RESID 257 (M): H 7.606 7.606 7.268 0.338 RESID 258 (D): N 119.976 119.976 118.492 1.484 RESID 258 (D): HA 4.538 4.538 4.767 -0.229 RESID 258 (D): CA 54.912 54.912 53.641 1.271 RESID 258 (D): CB 41.500 41.500 40.866 0.634 RESID 258 (D): H 7.444 7.444 7.620 -0.176 RESID 259 (E): N 124.388 124.388 123.485 0.903 RESID 259 (E): HA 4.287 4.287 4.535 -0.248 RESID 259 (E): CA 57.571 57.571 54.418 3.153 RESID 259 (E): CB 29.542 29.542 28.978 0.564 RESID 259 (E): H 8.559 8.559 8.122 0.437 RESID 260 (N): N 117.201 117.201 118.601 -1.400 RESID 260 (N): HA 4.742 4.742 4.419 0.323 RESID 260 (N): CA 53.743 53.743 53.892 -0.149 RESID 260 (N): CB 38.918 38.918 37.467 1.452 RESID 260 (N): H 8.673 8.673 8.156 0.517 RESID 261 (N): N 117.900 117.900 114.581 3.319 RESID 261 (N): HA 4.985 4.985 4.312 0.673 RESID 261 (N): CA 52.302 52.302 54.598 -2.296 RESID 261 (N): CB 40.614 40.614 37.441 3.173 RESID 261 (N): H 7.956 7.956 8.694 -0.738 RESID 262 (Q): N 121.500 121.500 112.581 8.919 RESID 262 (Q): HA 4.608 4.608 3.971 0.637 RESID 262 (Q): CA 55.776 55.776 54.815 0.961 RESID 262 (Q): CB 30.558 30.558 28.618 1.940 RESID 262 (Q): H 8.493 8.493 7.565 0.928 RESID 263 (W): N 128.056 128.056 122.928 5.128 RESID 263 (W): HA 4.971 4.971 4.637 0.334 RESID 263 (W): CA 58.097 58.097 58.373 -0.276 RESID 263 (W): CB 30.493 30.493 29.743 0.750 RESID 263 (W): H 10.497 10.497 7.928 2.569 RESID 264 (Y): N 126.600 126.600 125.290 1.310 RESID 264 (Y): HA 4.402 4.402 4.245 0.157 RESID 264 (Y): CA 56.671 56.671 58.975 -2.304 RESID 264 (Y): CB 39.008 39.008 40.082 -1.074 RESID 264 (Y): H 7.545 7.545 8.023 -0.478 RESID 265 (C): N 124.622 124.622 114.326 10.296 RESID 265 (C): H 8.586 8.586 8.364 0.222 RESID 266 (Y): HA 4.192 4.192 4.793 -0.601 RESID 266 (Y): CA 57.715 57.715 56.725 0.990 RESID 266 (Y): CB 37.920 37.920 36.616 1.304 RESID 267 (I): N 119.504 119.504 119.687 -0.183 RESID 267 (I): HA 3.950 3.950 4.695 -0.745 RESID 267 (I): CA 61.249 61.249 61.004 0.245 RESID 267 (I): CB 35.533 35.533 38.593 -3.060 RESID 267 (I): H 9.160 9.160 7.486 1.675 RESID 268 (C): N 124.100 124.100 118.337 5.763 RESID 268 (C): HA 3.814 3.814 4.167 -0.353 RESID 268 (C): CA 65.300 65.300 61.622 3.678 RESID 268 (C): CB 29.721 29.721 27.078 2.643 RESID 268 (C): H 7.818 7.818 8.240 -0.422 RESID 269 (H): N 117.127 117.127 111.269 5.858 RESID 269 (H): HA 5.129 5.129 4.658 0.471 RESID 269 (H): CA 52.161 52.161 53.033 -0.872 RESID 269 (H): CB 31.192 31.192 28.765 2.428 RESID 269 (H): H 8.953 8.953 7.794 1.159 RESID 270 (P): HA 4.942 4.942 4.468 0.474 RESID 270 (P): CA 63.308 63.308 63.568 -0.260 RESID 270 (P): CB 32.642 32.642 31.547 1.095 RESID 271 (E): N 123.504 123.504 123.375 0.129 RESID 271 (E): HA 4.020 4.020 4.354 -0.334 RESID 271 (E): CA 61.869 61.869 58.046 3.823 RESID 271 (E): CB 27.051 27.051 29.150 -2.099 RESID 271 (E): H 8.402 8.402 8.103 0.299 RESID 272 (P): HA 4.542 4.542 4.557 -0.015 RESID 272 (P): CA 65.359 65.359 63.646 1.713 RESID 272 (P): CB 32.142 32.142 31.450 0.692 RESID 273 (L): N 112.296 112.296 114.508 -2.212 RESID 273 (L): HA 4.474 4.474 4.914 -0.440 RESID 273 (L): CB 41.542 41.542 41.497 0.045 RESID 273 (L): H 8.090 8.090 7.459 0.631 RESID 274 (L): N 121.388 121.388 122.948 -1.560 RESID 274 (L): HA 4.027 4.027 3.922 0.105 RESID 274 (L): CA 59.301 59.301 59.328 -0.027 RESID 274 (L): CB 42.100 42.100 41.763 0.337 RESID 274 (L): H 7.823 7.823 8.008 -0.185 RESID 275 (D): N 118.600 118.600 118.351 0.249 RESID 275 (D): HA 4.541 4.541 4.324 0.217 RESID 275 (D): CA 57.703 57.703 57.200 0.503 RESID 275 (D): CB 39.443 39.443 40.498 -1.055 RESID 275 (D): H 8.694 8.694 8.470 0.224 RESID 276 (L): N 123.192 123.192 119.990 3.202 RESID 276 (L): HA 4.392 4.392 3.823 0.569 RESID 276 (L): CA 57.971 57.971 57.759 0.212 RESID 276 (L): CB 42.542 42.542 42.066 0.476 RESID 276 (L): H 8.013 8.013 7.315 0.698 RESID 277 (V): N 126.898 126.898 118.656 8.242 RESID 277 (V): HA 3.855 3.855 3.554 0.301 RESID 277 (V): CA 66.663 66.663 66.925 -0.262 RESID 277 (V): CB 32.058 32.058 31.524 0.533 RESID 277 (V): H 8.781 8.781 7.761 1.020 RESID 278 (T): N 117.500 117.500 116.190 1.310 RESID 278 (T): HA 4.030 4.030 3.882 0.148 RESID 278 (T): CA 66.589 66.589 67.147 -0.558 RESID 278 (T): CB 68.410 68.410 68.570 -0.160 RESID 278 (T): H 8.722 8.722 8.298 0.424 RESID 279 (A): N 124.700 124.700 124.195 0.505 RESID 279 (A): HA 4.261 4.261 4.060 0.201 RESID 279 (A): CA 55.296 55.296 55.089 0.207 RESID 279 (A): CB 17.949 17.949 17.907 0.042 RESID 279 (A): H 8.239 8.239 7.915 0.324 RESID 280 (C): N 119.276 119.276 117.440 1.836 RESID 280 (C): HA 4.114 4.114 3.824 0.290 RESID 280 (C): CA 62.103 62.103 63.535 -1.431 RESID 280 (C): CB 26.496 26.496 27.613 -1.117 RESID 280 (C): H 8.128 8.128 7.813 0.315 RESID 281 (N): N 118.000 118.000 118.241 -0.241 RESID 281 (N): HA 4.560 4.560 4.599 -0.039 RESID 281 (N): CA 56.139 56.139 56.366 -0.227 RESID 281 (N): CB 36.965 36.965 37.818 -0.853 RESID 281 (N): H 8.725 8.725 8.009 0.716 RESID 282 (S): N 116.601 116.601 117.079 -0.478 RESID 282 (S): HA 4.363 4.363 4.191 0.172 RESID 282 (S): CA 61.899 61.899 62.205 -0.306 RESID 282 (S): CB 62.630 62.630 62.979 -0.349 RESID 282 (S): H 8.542 8.542 7.686 0.856 RESID 283 (V): N 123.272 123.272 121.914 1.358 RESID 283 (V): HA 3.677 3.677 3.551 0.126 RESID 283 (V): CA 66.508 66.508 66.778 -0.270 RESID 283 (V): CB 31.218 31.218 31.125 0.094 RESID 283 (V): H 7.990 7.990 8.110 -0.120 RESID 284 (F): N 118.594 118.594 119.145 -0.551 RESID 284 (F): HA 4.013 4.013 4.290 -0.277 RESID 284 (F): CA 63.500 63.500 61.280 2.220 RESID 284 (F): CB 38.996 38.996 38.158 0.837 RESID 284 (F): H 8.190 8.190 8.149 0.041 RESID 285 (E): N 120.905 120.905 120.930 -0.025 RESID 285 (E): HA 4.205 4.205 4.040 0.165 RESID 285 (E): CA 59.214 59.214 59.662 -0.448 RESID 285 (E): CB 29.500 29.500 29.379 0.121 RESID 285 (E): H 8.699 8.699 8.880 -0.181 RESID 286 (N): N 117.997 117.997 118.273 -0.276 RESID 286 (N): HA 4.595 4.595 4.663 -0.068 RESID 286 (N): CA 55.615 55.615 56.043 -0.428 RESID 286 (N): CB 38.852 38.852 39.135 -0.283 RESID 286 (N): H 8.082 8.082 8.078 0.004 RESID 287 (L): N 120.800 120.800 122.060 -1.260 RESID 287 (L): HA 4.117 4.117 4.340 -0.223 RESID 287 (L): CA 57.798 57.798 58.339 -0.541 RESID 287 (L): H 7.904 7.904 8.634 -0.730 RESID 288 (E): N 118.200 118.200 118.761 -0.561 RESID 288 (E): HA 4.079 4.079 3.930 0.149 RESID 288 (E): CA 58.997 58.997 60.012 -1.015 RESID 288 (E): CB 29.242 29.242 29.315 -0.073 RESID 288 (E): H 8.157 8.157 8.451 -0.294 RESID 289 (Q): N 117.400 117.400 117.974 -0.574 RESID 289 (Q): HA 4.174 4.174 4.095 0.079 RESID 289 (Q): CA 57.989 57.989 58.425 -0.436 RESID 289 (Q): CB 28.080 28.080 28.517 -0.437 RESID 289 (Q): H 7.869 7.869 7.752 0.117 RESID 290 (L): N 121.000 121.000 121.705 -0.705 RESID 290 (L): HA 4.173 4.173 4.019 0.154 RESID 290 (L): CA 57.138 57.138 57.785 -0.647 RESID 290 (L): CB 42.000 42.000 41.820 0.180 RESID 290 (L): H 7.968 7.968 7.827 0.141 RESID 291 (L): N 118.900 118.900 118.629 0.271 RESID 291 (L): HA 4.241 4.241 4.011 0.230 RESID 291 (L): CA 56.360 56.360 57.618 -1.258 RESID 291 (L): CB 41.472 41.472 42.359 -0.887 RESID 291 (L): H 8.154 8.154 7.695 0.459 RESID 292 (Q): N 117.993 117.993 114.088 3.905 RESID 292 (Q): HA 4.272 4.272 4.429 -0.157 RESID 292 (Q): CA 56.632 56.632 55.297 1.335 RESID 292 (Q): CB 28.584 28.584 28.697 -0.113 RESID 292 (Q): H 7.896 7.896 7.492 0.404 RESID 293 (Q): N 118.889 118.889 119.574 -0.685 RESID 293 (Q): HA 4.269 4.269 4.307 -0.038 RESID 293 (Q): CA 56.454 56.454 57.055 -0.601 RESID 293 (Q): CB 29.069 29.069 29.970 -0.901 RESID 293 (Q): H 8.091 8.091 7.489 0.602 RESID 294 (N): N 118.604 118.604 117.937 0.667 RESID 294 (N): HA 4.759 4.759 4.870 -0.111 RESID 294 (N): CA 53.221 53.221 53.553 -0.332 RESID 294 (N): CB 38.733 38.733 38.728 0.005 RESID 294 (N): H 8.273 8.273 8.384 -0.111 RESID 295 (K): N 121.685 121.685 122.240 -0.555 RESID 295 (K): HA 4.360 4.360 4.572 -0.212 RESID 295 (K): CA 56.173 56.173 56.140 0.033 RESID 295 (K): CB 32.535 32.535 34.010 -1.475 RESID 295 (K): H 8.089 8.089 8.334 -0.245 N HA C CA CB H RESID 157 (M): ----- -0.140 ----- 0.138 ----- ----- RESID 158 (A): -0.756 -0.163 ----- 0.262 -0.712 0.007 RESID 159 (D): -0.072 -0.355 ----- 0.455 -1.483 0.144 RESID 160 (K): 1.877 -0.304 ----- ----- ----- -0.021 RESID 161 (R): 0.779 -0.243 ----- ----- ----- -0.475 RESID 162 (G): 0.163 ----- ----- 0.249 ----- 0.354 RESID 163 (D): -0.542 -0.125 ----- 0.084 ----- 0.163 RESID 164 (G): -1.934 ----- ----- 0.448 ----- 0.122 RESID 165 (L): -0.755 -0.334 ----- 0.634 -2.216 0.282 RESID 166 (H): -1.706 0.325 ----- 0.621 0.836 -0.367 RESID 167 (G): 1.660 ----- ----- 0.901 ----- 0.222 RESID 168 (I): -0.874 0.168 ----- 0.491 -1.987 -0.151 RESID 169 (V): 1.029 0.451 ----- -1.789 2.664 0.586 RESID 170 (S): -1.664 0.400 ----- 0.010 -0.316 0.584 RESID 171 (C): 1.047 0.017 ----- -0.972 2.780 0.352 RESID 172 (T): 4.232 0.292 ----- -0.100 0.755 0.479 RESID 173 (A): 9.418 0.246 ----- 0.309 3.504 1.837 RESID 174 (C): 0.135 0.377 ----- -0.629 4.158 0.955 RESID 175 (G): 3.521 ----- ----- 0.590 ----- -0.090 RESID 176 (Q): 3.405 -0.128 ----- 1.654 -2.608 0.691 RESID 177 (Q): 1.340 0.310 ----- 0.315 -0.329 0.216 RESID 178 (V): -2.053 0.552 ----- -1.020 ----- 0.935 RESID 179 (N): -2.024 0.592 ----- -2.139 0.477 0.165 RESID 181 (F): ----- -0.277 ----- -0.444 -2.254 ----- RESID 182 (Q): -5.670 -0.190 ----- -0.671 -1.410 -0.496 RESID 183 (K): -1.795 -0.648 ----- 1.902 -0.012 -0.057 RESID 184 (D): 0.916 -0.339 ----- 0.593 -0.300 0.533 RESID 185 (S): -2.580 0.017 ----- 1.306 1.382 -0.611 RESID 186 (I): -3.233 -0.104 ----- -0.806 1.063 -0.487 RESID 187 (Y): -1.153 -0.623 ----- 1.076 2.304 1.060 RESID 188 (R): -3.711 -0.102 ----- -1.542 1.180 -0.211 RESID 189 (H): -0.640 -0.321 ----- -0.383 1.408 0.705 RESID 190 (P): ----- -0.255 ----- 0.385 0.657 ----- RESID 191 (S): -3.726 0.617 ----- -1.987 1.784 0.401 RESID 192 (L): 7.127 -0.807 ----- 1.927 1.517 1.634 RESID 193 (Q): -10.744 -0.177 ----- 0.235 -1.806 0.611 RESID 194 (V): -13.370 0.078 ----- -1.550 ----- -1.540 RESID 195 (L): 0.997 0.032 ----- 3.608 0.446 0.693 RESID 196 (I): 7.175 1.524 ----- 1.014 1.395 1.963 RESID 197 (C): 6.499 0.026 ----- 0.599 1.999 1.576 RESID 198 (K): -4.086 -0.149 ----- -0.464 0.384 -0.439 RESID 199 (N): 1.643 -0.096 ----- 0.560 -0.035 -0.217 RESID 200 (C): 7.213 0.194 ----- 2.199 2.114 1.291 RESID 201 (F): 1.536 -0.305 ----- 1.517 0.625 0.530 RESID 202 (K): -2.790 -0.184 ----- -1.140 -0.778 0.624 RESID 203 (Y): -0.206 0.224 ----- -0.870 -0.279 0.434 RESID 204 (Y): 3.896 -1.137 ----- 2.750 0.890 1.150 RESID 205 (M): -4.282 0.160 ----- -4.576 -3.024 -0.623 RESID 206 (S): 4.011 -0.445 ----- 1.835 -1.990 -0.683 RESID 207 (D): -4.034 -0.198 ----- -0.186 0.626 -1.077 RESID 208 (D): -3.120 -0.563 ----- 0.488 -1.350 0.002 RESID 209 (I): 3.846 -0.357 ----- 1.606 0.788 -0.282 RESID 210 (S): 5.736 -0.319 ----- 0.007 -0.242 0.204 RESID 211 (R): -2.980 0.014 ----- 0.019 2.795 -0.070 RESID 212 (D): -2.693 0.109 ----- -2.627 -0.998 0.298 RESID 213 (S): -2.270 0.056 ----- -0.651 -0.422 -0.262 RESID 214 (D): 0.564 0.075 ----- 0.261 1.849 0.594 RESID 215 (G): 1.075 ----- ----- -0.680 ----- 0.080 RESID 216 (M): 2.393 0.369 ----- -1.351 -3.396 1.072 RESID 217 (D): 7.590 0.118 ----- 1.905 ----- 0.689 RESID 218 (E): -9.955 -0.284 ----- -0.172 ----- -0.054 RESID 219 (Q): -1.510 -0.149 ----- 0.043 ----- -0.435 RESID 220 (C): 4.624 -1.115 ----- 1.203 1.483 -0.084 RESID 221 (R): 6.443 -0.363 ----- -2.805 ----- 0.735 RESID 222 (W): 3.754 -0.285 ----- 0.491 0.828 1.538 RESID 223 (C): 5.424 0.148 ----- 2.970 4.964 1.024 RESID 224 (A): -0.911 0.095 ----- -0.332 -0.344 0.620 RESID 225 (E): -1.542 0.829 ----- -2.497 ----- 0.377 RESID 226 (G): 1.991 ----- ----- -1.059 ----- 1.355 RESID 227 (G): -0.070 ----- ----- 1.017 ----- -0.587 RESID 228 (N): 5.213 0.622 ----- -0.774 -0.243 0.348 RESID 229 (L): 0.911 -0.272 ----- 0.980 -0.073 0.873 RESID 230 (I): 0.686 0.451 ----- -0.781 -0.882 0.196 RESID 231 (C): -2.064 -0.559 ----- 0.313 -0.185 0.369 RESID 232 (C): -0.062 -0.604 ----- 4.144 1.175 -0.160 RESID 233 (D): -3.316 0.232 ----- 2.958 1.705 0.317 RESID 234 (F): 5.697 -0.022 ----- 1.742 1.502 3.269 RESID 235 (C): 7.058 0.408 ----- 0.098 4.626 0.578 RESID 236 (H): -6.334 0.833 ----- -1.909 2.938 -1.303 RESID 237 (N): 5.886 -0.424 ----- 3.090 ----- 1.301 RESID 238 (A): -1.761 0.069 ----- 0.127 2.737 1.461 RESID 239 (F): -4.397 0.889 ----- -0.525 1.640 0.158 RESID 240 (C): 1.816 0.818 ----- -0.480 3.108 1.872 RESID 241 (K): -6.409 -0.062 ----- -0.167 0.318 -0.572 RESID 242 (K): -0.524 -0.128 ----- 1.401 0.325 -0.571 RESID 243 (C): 7.621 -0.520 ----- 2.234 1.268 1.659 RESID 244 (I): -1.638 -0.307 ----- -0.065 ----- 0.342 RESID 245 (L): -0.705 -0.690 ----- 0.643 -0.023 0.105 RESID 246 (R): -1.207 -0.293 ----- 0.728 0.379 0.484 RESID 247 (N): -5.373 0.083 ----- 0.943 3.373 -1.209 RESID 248 (L): 1.341 0.428 ----- -0.101 -0.002 0.541 RESID 249 (G): 1.552 ----- ----- 0.085 ----- 0.413 RESID 250 (R): -3.265 -0.471 ----- 0.257 -0.363 -0.107 RESID 251 (K): 1.346 0.148 ----- -0.533 -0.167 0.095 RESID 252 (E): 3.002 0.294 ----- -0.979 -0.877 -0.663 RESID 253 (L): -3.784 0.138 ----- -0.097 -0.340 -0.326 RESID 254 (S): -2.570 -0.038 ----- -0.508 -0.418 0.316 RESID 255 (T): -0.341 -0.064 ----- -0.155 -0.029 0.009 RESID 256 (I): -2.787 -0.382 ----- 0.009 0.294 -0.828 RESID 257 (M): -2.400 0.161 ----- -2.690 -0.868 0.338 RESID 258 (D): 1.484 -0.229 ----- 1.271 0.634 -0.176 RESID 259 (E): 0.903 -0.248 ----- 3.153 0.564 0.437 RESID 260 (N): -1.400 0.323 ----- -0.149 1.452 0.517 RESID 261 (N): 3.319 0.673 ----- -2.296 3.173 -0.738 RESID 262 (Q): 8.919 0.637 ----- 0.961 1.940 0.928 RESID 263 (W): 5.128 0.334 ----- -0.276 0.750 2.569 RESID 264 (Y): 1.310 0.157 ----- -2.304 -1.074 -0.478 RESID 265 (C): 10.296 ----- ----- ----- ----- 0.222 RESID 266 (Y): ----- -0.601 ----- 0.990 1.304 ----- RESID 267 (I): -0.183 -0.745 ----- 0.245 -3.060 1.675 RESID 268 (C): 5.763 -0.353 ----- 3.678 2.643 -0.422 RESID 269 (H): 5.858 0.471 ----- -0.872 2.428 1.159 RESID 270 (P): ----- 0.474 ----- -0.260 1.095 ----- RESID 271 (E): 0.129 -0.334 ----- 3.823 -2.099 0.299 RESID 272 (P): ----- -0.015 ----- 1.713 0.692 ----- RESID 273 (L): -2.212 -0.440 ----- ----- 0.045 0.631 RESID 274 (L): -1.560 0.105 ----- -0.027 0.337 -0.185 RESID 275 (D): 0.249 0.217 ----- 0.503 -1.055 0.224 RESID 276 (L): 3.202 0.569 ----- 0.212 0.476 0.698 RESID 277 (V): 8.242 0.301 ----- -0.262 0.533 1.020 RESID 278 (T): 1.310 0.148 ----- -0.558 -0.160 0.424 RESID 279 (A): 0.505 0.201 ----- 0.207 0.042 0.324 RESID 280 (C): 1.836 0.290 ----- -1.431 -1.117 0.315 RESID 281 (N): -0.241 -0.039 ----- -0.227 -0.853 0.716 RESID 282 (S): -0.478 0.172 ----- -0.306 -0.349 0.856 RESID 283 (V): 1.358 0.126 ----- -0.270 0.094 -0.120 RESID 284 (F): -0.551 -0.277 ----- 2.220 0.837 0.041 RESID 285 (E): -0.025 0.165 ----- -0.448 0.121 -0.181 RESID 286 (N): -0.276 -0.068 ----- -0.428 -0.283 0.004 RESID 287 (L): -1.260 -0.223 ----- -0.541 ----- -0.730 RESID 288 (E): -0.561 0.149 ----- -1.015 -0.073 -0.294 RESID 289 (Q): -0.574 0.079 ----- -0.436 -0.437 0.117 RESID 290 (L): -0.705 0.154 ----- -0.647 0.180 0.141 RESID 291 (L): 0.271 0.230 ----- -1.258 -0.887 0.459 RESID 292 (Q): 3.905 -0.157 ----- 1.335 -0.113 0.404 RESID 293 (Q): -0.685 -0.038 ----- -0.601 -0.901 0.602 RESID 294 (N): 0.667 -0.111 ----- -0.332 0.005 -0.111 RESID 295 (K): -0.555 -0.212 ----- 0.033 -1.475 -0.245 DATA CS_STAT_INFO N RMS: 3.911 ppm Count: 132 Average Difference: -0.456 +/- 3.899 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 146 Average Difference: -0.030 +/- 0.406 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: 1.411 ppm Count: 135 Average Difference: -0.154 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 116 Average Difference: -0.389 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.801 ppm Count: 132 Average Difference: -0.310 +/- 0.741 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.736 -0.349 RESID 156 (A): CA 52.445 52.445 52.407 0.038 RESID 156 (A): CB 19.256 19.256 19.963 -0.707 RESID 157 (M): HA 4.476 4.476 4.713 -0.237 RESID 157 (M): CA 55.401 55.401 55.240 0.161 RESID 158 (A): N 124.828 124.828 125.502 -0.674 RESID 158 (A): HA 4.314 4.314 4.559 -0.245 RESID 158 (A): CA 52.511 52.511 52.299 0.212 RESID 158 (A): CB 19.001 19.001 19.959 -0.958 RESID 158 (A): H 8.382 8.382 8.311 0.071 RESID 159 (D): N 119.418 119.418 123.477 -4.059 RESID 159 (D): HA 4.590 4.590 4.738 -0.148 RESID 159 (D): CA 54.136 54.136 54.462 -0.326 RESID 159 (D): CB 41.015 41.015 41.773 -0.758 RESID 159 (D): H 8.312 8.312 8.542 -0.230 RESID 160 (K): N 121.604 121.604 118.954 2.650 RESID 160 (K): HA 4.343 4.343 4.465 -0.122 RESID 160 (K): H 8.274 8.274 7.868 0.406 RESID 161 (R): N 121.611 121.611 118.789 2.822 RESID 161 (R): HA 4.327 4.327 4.149 0.178 RESID 161 (R): H 8.430 8.430 8.704 -0.274 RESID 162 (G): N 109.606 109.606 106.853 2.753 RESID 162 (G): CA 45.047 45.047 45.052 -0.005 RESID 162 (G): H 8.473 8.473 8.129 0.344 RESID 163 (D): N 120.187 120.187 119.577 0.610 RESID 163 (D): HA 4.649 4.649 4.748 -0.099 RESID 163 (D): CA 54.151 54.151 53.740 0.411 RESID 163 (D): H 8.296 8.296 7.972 0.324 RESID 164 (G): N 108.816 108.816 111.293 -2.477 RESID 164 (G): CA 45.367 45.367 45.362 0.005 RESID 164 (G): H 8.458 8.458 8.590 -0.132 RESID 165 (L): N 121.195 121.195 120.658 0.537 RESID 165 (L): HA 4.316 4.316 4.506 -0.190 RESID 165 (L): CA 55.000 55.000 54.258 0.742 RESID 165 (L): CB 41.932 41.932 42.849 -0.916 RESID 165 (L): H 8.137 8.137 7.988 0.149 RESID 166 (H): N 119.387 119.387 119.303 0.084 RESID 166 (H): HA 4.655 4.655 4.774 -0.119 RESID 166 (H): CA 56.269 56.269 55.867 0.402 RESID 166 (H): CB 30.697 30.697 30.617 0.080 RESID 166 (H): H 8.270 8.270 8.250 0.020 RESID 167 (G): N 109.899 109.899 112.613 -2.714 RESID 167 (G): CA 45.105 45.105 45.228 -0.123 RESID 167 (G): H 8.276 8.276 8.488 -0.212 RESID 168 (I): N 119.597 119.597 122.610 -3.013 RESID 168 (I): HA 4.323 4.323 4.259 0.064 RESID 168 (I): CA 60.600 60.600 59.964 0.636 RESID 168 (I): CB 38.950 38.950 40.883 -1.933 RESID 168 (I): H 7.962 7.962 8.076 -0.114 RESID 169 (V): N 127.578 127.578 124.856 2.722 RESID 169 (V): HA 4.280 4.280 4.066 0.214 RESID 169 (V): CA 61.317 61.317 62.548 -1.231 RESID 169 (V): CB 33.402 33.402 30.300 3.102 RESID 169 (V): H 9.011 9.011 8.416 0.595 RESID 170 (S): N 118.596 118.596 120.644 -2.048 RESID 170 (S): HA 5.140 5.140 4.636 0.504 RESID 170 (S): CA 55.985 55.985 56.803 -0.818 RESID 170 (S): CB 65.261 65.261 66.016 -0.755 RESID 170 (S): H 8.242 8.242 7.774 0.468 RESID 171 (C): N 123.783 123.783 122.885 0.898 RESID 171 (C): HA 4.181 4.181 4.139 0.042 RESID 171 (C): CA 59.844 59.844 60.480 -0.635 RESID 171 (C): CB 31.373 31.373 28.870 2.503 RESID 171 (C): H 8.894 8.894 8.522 0.372 RESID 172 (T): N 121.703 121.703 117.924 3.779 RESID 172 (T): HA 4.386 4.386 4.091 0.295 RESID 172 (T): CA 64.667 64.667 64.520 0.147 RESID 172 (T): CB 69.498 69.498 68.656 0.842 RESID 172 (T): H 8.788 8.788 8.218 0.570 RESID 173 (A): N 131.364 131.364 122.366 8.998 RESID 173 (A): HA 4.496 4.496 4.172 0.324 RESID 173 (A): CA 54.025 54.025 53.655 0.370 RESID 173 (A): CB 22.182 22.182 19.014 3.168 RESID 173 (A): H 9.680 9.680 7.857 1.823 RESID 174 (C): N 115.498 115.498 113.737 1.761 RESID 174 (C): HA 4.968 4.968 4.349 0.619 RESID 174 (C): CA 58.094 58.094 59.795 -1.701 RESID 174 (C): CB 33.244 33.244 29.503 3.741 RESID 174 (C): H 8.470 8.470 7.663 0.807 RESID 175 (G): N 112.464 112.464 107.973 4.491 RESID 175 (G): CA 45.706 45.706 45.114 0.592 RESID 175 (G): H 7.884 7.884 7.850 0.034 RESID 176 (Q): N 121.784 121.784 118.215 3.569 RESID 176 (Q): HA 4.376 4.376 4.436 -0.060 RESID 176 (Q): CA 56.291 56.291 54.530 1.761 RESID 176 (Q): CB 29.341 29.341 31.649 -2.308 RESID 176 (Q): H 8.723 8.723 7.894 0.829 RESID 177 (Q): N 122.900 122.900 123.566 -0.666 RESID 177 (Q): HA 4.530 4.530 4.173 0.357 RESID 177 (Q): CA 56.550 56.550 56.906 -0.356 RESID 177 (Q): CB 28.460 28.460 29.297 -0.837 RESID 177 (Q): H 8.721 8.721 8.554 0.167 RESID 178 (V): N 121.000 121.000 123.535 -2.535 RESID 178 (V): HA 4.524 4.524 4.020 0.504 RESID 178 (V): CA 59.877 59.877 62.047 -2.170 RESID 178 (V): H 8.689 8.689 7.801 0.888 RESID 179 (N): N 121.392 121.392 123.704 -2.312 RESID 179 (N): HA 4.876 4.876 4.254 0.622 RESID 179 (N): CA 52.149 52.149 53.978 -1.829 RESID 179 (N): CB 37.977 37.977 38.141 -0.164 RESID 179 (N): H 8.635 8.635 8.670 -0.035 RESID 181 (F): HA 4.460 4.460 4.676 -0.216 RESID 181 (F): CA 56.998 56.998 57.461 -0.463 RESID 181 (F): CB 38.393 38.393 40.292 -1.899 RESID 182 (Q): N 119.300 119.300 121.742 -2.442 RESID 182 (Q): HA 4.518 4.518 4.440 0.078 RESID 182 (Q): CA 54.342 54.342 55.848 -1.506 RESID 182 (Q): CB 30.350 30.350 30.246 0.104 RESID 182 (Q): H 7.494 7.494 7.518 -0.024 RESID 183 (K): N 124.516 124.516 124.973 -0.457 RESID 183 (K): HA 3.922 3.922 4.498 -0.576 RESID 183 (K): CA 58.312 58.312 56.458 1.854 RESID 183 (K): CB 32.286 32.286 32.483 -0.197 RESID 183 (K): H 8.779 8.779 8.550 0.229 RESID 184 (D): N 116.500 116.500 118.465 -1.965 RESID 184 (D): HA 4.459 4.459 4.817 -0.358 RESID 184 (D): CA 54.536 54.536 54.277 0.259 RESID 184 (D): CB 39.971 39.971 41.190 -1.219 RESID 184 (D): H 8.556 8.556 8.207 0.349 RESID 185 (S): N 111.505 111.505 115.599 -4.094 RESID 185 (S): HA 4.695 4.695 4.727 -0.032 RESID 185 (S): CA 59.747 59.747 58.879 0.869 RESID 185 (S): CB 65.198 65.198 63.504 1.694 RESID 185 (S): H 7.933 7.933 8.674 -0.741 RESID 186 (I): N 113.394 113.394 116.504 -3.110 RESID 186 (I): HA 4.886 4.886 5.124 -0.238 RESID 186 (I): CA 59.579 59.579 60.272 -0.693 RESID 186 (I): CB 41.812 41.812 40.803 1.009 RESID 186 (I): H 7.105 7.105 7.604 -0.499 RESID 187 (Y): N 119.098 119.098 120.611 -1.513 RESID 187 (Y): HA 4.523 4.523 5.126 -0.603 RESID 187 (Y): CA 57.260 57.260 56.286 0.974 RESID 187 (Y): CB 43.440 43.440 40.550 2.890 RESID 187 (Y): H 8.954 8.954 7.927 1.027 RESID 188 (R): N 118.502 118.502 122.587 -4.085 RESID 188 (R): HA 4.637 4.637 4.843 -0.206 RESID 188 (R): CA 54.752 54.752 56.291 -1.539 RESID 188 (R): CB 31.251 31.251 30.130 1.121 RESID 188 (R): H 8.412 8.412 8.554 -0.142 RESID 189 (H): N 126.596 126.596 127.688 -1.092 RESID 189 (H): HA 4.592 4.592 4.916 -0.324 RESID 189 (H): CA 55.721 55.721 55.881 -0.160 RESID 189 (H): CB 32.472 32.472 31.133 1.339 RESID 189 (H): H 9.813 9.813 9.086 0.727 RESID 190 (P): HA 4.298 4.298 4.561 -0.263 RESID 190 (P): CA 65.276 65.276 64.853 0.423 RESID 190 (P): CB 32.851 32.851 32.215 0.636 RESID 191 (S): N 110.003 110.003 113.554 -3.551 RESID 191 (S): HA 4.918 4.918 4.327 0.591 RESID 191 (S): CA 59.031 59.031 61.370 -2.339 RESID 191 (S): CB 65.104 65.104 63.361 1.742 RESID 191 (S): H 8.934 8.934 8.634 0.300 RESID 192 (L): N 120.959 120.959 113.748 7.211 RESID 192 (L): HA 4.129 4.129 5.039 -0.910 RESID 192 (L): CA 55.146 55.146 53.148 1.998 RESID 192 (L): CB 43.996 43.996 42.431 1.565 RESID 192 (L): H 8.649 8.649 7.009 1.640 RESID 193 (Q): N 108.600 108.600 119.437 -10.837 RESID 193 (Q): HA 3.905 3.905 4.109 -0.204 RESID 193 (Q): CA 56.814 56.814 56.612 0.202 RESID 193 (Q): CB 25.034 25.034 27.226 -2.192 RESID 193 (Q): H 8.465 8.465 7.865 0.600 RESID 194 (V): N 105.325 105.325 118.602 -13.277 RESID 194 (V): HA 4.550 4.550 4.499 0.051 RESID 194 (V): CA 58.641 58.641 59.847 -1.206 RESID 194 (V): H 6.256 6.256 7.890 -1.634 RESID 195 (L): N 123.100 123.100 122.157 0.943 RESID 195 (L): HA 4.816 4.816 4.775 0.041 RESID 195 (L): CA 58.182 58.182 54.403 3.779 RESID 195 (L): CB 43.570 43.570 43.121 0.449 RESID 195 (L): H 9.154 9.154 8.508 0.646 RESID 196 (I): N 124.396 124.396 116.963 7.433 RESID 196 (I): HA 6.352 6.352 4.829 1.523 RESID 196 (I): CA 59.230 59.230 58.301 0.929 RESID 196 (I): CB 43.270 43.270 41.877 1.393 RESID 196 (I): H 9.766 9.766 7.798 1.968 RESID 197 (C): N 121.500 121.500 114.906 6.594 RESID 197 (C): HA 5.262 5.262 5.286 -0.024 RESID 197 (C): CA 56.703 56.703 55.911 0.792 RESID 197 (C): CB 33.300 33.300 31.044 2.256 RESID 197 (C): H 9.882 9.882 8.322 1.560 RESID 198 (K): N 117.995 117.995 121.945 -3.950 RESID 198 (K): HA 3.989 3.989 4.167 -0.178 RESID 198 (K): CA 59.660 59.660 60.261 -0.601 RESID 198 (K): CB 32.700 32.700 32.515 0.185 RESID 198 (K): H 8.089 8.089 8.582 -0.493 RESID 199 (N): N 119.200 119.200 117.665 1.535 RESID 199 (N): HA 4.514 4.514 4.552 -0.038 RESID 199 (N): CA 56.720 56.720 56.465 0.255 RESID 199 (N): CB 38.167 38.167 38.407 -0.240 RESID 199 (N): H 8.356 8.356 8.683 -0.327 RESID 200 (C): N 126.600 126.600 118.399 8.201 RESID 200 (C): HA 4.181 4.181 3.986 0.195 RESID 200 (C): CA 65.495 65.495 63.280 2.215 RESID 200 (C): CB 28.182 28.182 26.064 2.118 RESID 200 (C): H 9.189 9.189 7.740 1.449 RESID 201 (F): N 121.962 121.962 120.314 1.648 RESID 201 (F): HA 3.870 3.870 4.136 -0.266 RESID 201 (F): CA 62.269 62.269 61.043 1.226 RESID 201 (F): CB 39.167 39.167 38.547 0.620 RESID 201 (F): H 8.826 8.826 7.765 1.061 RESID 202 (K): N 117.400 117.400 120.041 -2.641 RESID 202 (K): HA 3.698 3.698 3.942 -0.244 RESID 202 (K): CA 58.952 58.952 59.623 -0.671 RESID 202 (K): CB 31.542 31.542 32.011 -0.469 RESID 202 (K): H 8.512 8.512 8.195 0.317 RESID 203 (Y): N 120.400 120.400 121.617 -1.217 RESID 203 (Y): HA 4.414 4.414 4.305 0.109 RESID 203 (Y): CA 60.772 60.772 61.428 -0.656 RESID 203 (Y): CB 38.446 38.446 38.837 -0.391 RESID 203 (Y): H 8.133 8.133 7.814 0.319 RESID 204 (Y): N 121.783 121.783 118.100 3.683 RESID 204 (Y): HA 3.495 3.495 4.595 -1.100 RESID 204 (Y): CA 61.950 61.950 59.140 2.810 RESID 204 (Y): CB 38.492 38.492 37.565 0.927 RESID 204 (Y): H 8.765 8.765 7.686 1.079 RESID 205 (M): N 110.800 110.800 115.044 -4.244 RESID 205 (M): HA 4.349 4.349 4.189 0.160 RESID 205 (M): CA 53.505 53.505 57.849 -4.344 RESID 205 (M): CB 30.384 30.384 33.577 -3.193 RESID 205 (M): H 7.771 7.771 8.413 -0.642 RESID 206 (S): N 116.800 116.800 113.337 3.463 RESID 206 (S): HA 3.919 3.919 4.319 -0.400 RESID 206 (S): CA 61.621 61.621 59.928 1.693 RESID 206 (S): CB 62.611 62.611 64.302 -1.690 RESID 206 (S): H 7.581 7.581 8.154 -0.573 RESID 207 (D): N 117.400 117.400 122.391 -4.991 RESID 207 (D): HA 4.572 4.572 4.767 -0.195 RESID 207 (D): CA 53.099 53.099 53.604 -0.505 RESID 207 (D): CB 43.188 43.188 42.844 0.344 RESID 207 (D): H 7.085 7.085 8.133 -1.048 RESID 208 (D): N 119.405 119.405 122.528 -3.123 RESID 208 (D): HA 4.389 4.389 4.945 -0.556 RESID 208 (D): CA 53.900 53.900 53.441 0.459 RESID 208 (D): CB 41.349 41.349 42.654 -1.305 RESID 208 (D): H 8.439 8.439 8.417 0.022 RESID 209 (I): N 124.698 124.698 120.599 4.099 RESID 209 (I): HA 4.000 4.000 4.267 -0.267 RESID 209 (I): CA 62.278 62.278 60.696 1.582 RESID 209 (I): CB 39.291 39.291 38.249 1.042 RESID 209 (I): H 8.128 8.128 8.337 -0.209 RESID 210 (S): N 126.703 126.703 118.646 8.057 RESID 210 (S): HA 4.365 4.365 4.753 -0.388 RESID 210 (S): CA 57.769 57.769 57.425 0.344 RESID 210 (S): CB 64.991 64.991 64.685 0.306 RESID 210 (S): H 8.815 8.815 8.730 0.085 RESID 211 (R): N 116.885 116.885 120.504 -3.619 RESID 211 (R): HA 5.042 5.042 4.970 0.072 RESID 211 (R): CA 54.400 54.400 54.656 -0.256 RESID 211 (R): CB 34.284 34.284 31.541 2.743 RESID 211 (R): H 8.365 8.365 8.391 -0.026 RESID 212 (D): N 121.982 121.982 124.729 -2.747 RESID 212 (D): HA 4.615 4.615 4.516 0.099 RESID 212 (D): CA 52.222 52.222 55.049 -2.827 RESID 212 (D): CB 41.502 41.502 42.451 -0.949 RESID 212 (D): H 8.706 8.706 8.251 0.455 RESID 213 (S): N 114.164 114.164 115.944 -1.780 RESID 213 (S): HA 4.212 4.212 4.189 0.023 RESID 213 (S): CA 60.840 60.840 60.503 0.337 RESID 213 (S): CB 62.714 62.714 63.409 -0.695 RESID 213 (S): H 8.687 8.687 8.804 -0.117 RESID 214 (D): N 120.899 120.899 119.793 1.106 RESID 214 (D): HA 4.825 4.825 4.660 0.165 RESID 214 (D): CA 54.211 54.211 53.333 0.878 RESID 214 (D): CB 41.558 41.558 40.735 0.823 RESID 214 (D): H 8.193 8.193 7.913 0.280 RESID 215 (G): N 108.300 108.300 108.089 0.211 RESID 215 (G): CA 45.397 45.397 45.996 -0.599 RESID 215 (G): H 8.234 8.234 8.165 0.069 RESID 216 (M): N 120.002 120.002 117.629 2.373 RESID 216 (M): HA 4.972 4.972 4.531 0.441 RESID 216 (M): CA 53.151 53.151 54.946 -1.795 RESID 216 (M): CB 32.311 32.311 35.309 -2.998 RESID 216 (M): H 8.376 8.376 7.330 1.046 RESID 217 (D): N 127.300 127.300 119.727 7.573 RESID 217 (D): HA 4.966 4.966 4.823 0.143 RESID 217 (D): CA 55.569 55.569 54.162 1.407 RESID 217 (D): H 9.368 9.368 8.415 0.953 RESID 218 (E): N 114.400 114.400 125.953 -11.553 RESID 218 (E): HA 4.156 4.156 4.504 -0.348 RESID 218 (E): CA 55.850 55.850 55.687 0.163 RESID 218 (E): H 8.583 8.583 8.650 -0.067 RESID 219 (Q): N 115.500 115.500 117.016 -1.516 RESID 219 (Q): HA 4.311 4.311 4.477 -0.166 RESID 219 (Q): CA 55.346 55.346 55.347 -0.001 RESID 219 (Q): H 7.158 7.158 7.621 -0.463 RESID 220 (C): N 122.600 122.600 117.651 4.949 RESID 220 (C): HA 4.077 4.077 5.449 -1.372 RESID 220 (C): CA 57.529 57.529 56.648 0.881 RESID 220 (C): CB 31.972 31.972 30.272 1.700 RESID 220 (C): H 8.248 8.248 8.378 -0.130 RESID 221 (R): N 130.363 130.363 124.282 6.081 RESID 221 (R): HA 4.067 4.067 4.508 -0.441 RESID 221 (R): CA 55.016 55.016 57.505 -2.490 RESID 221 (R): H 9.145 9.145 8.872 0.273 RESID 222 (W): N 124.200 124.200 120.495 3.705 RESID 222 (W): HA 4.436 4.436 4.752 -0.316 RESID 222 (W): CA 60.080 60.080 59.239 0.841 RESID 222 (W): CB 31.194 31.194 30.667 0.527 RESID 222 (W): H 9.689 9.689 8.263 1.426 RESID 223 (C): N 116.297 116.297 110.662 5.635 RESID 223 (C): HA 5.091 5.091 5.048 0.043 RESID 223 (C): CA 59.102 59.102 55.982 3.120 RESID 223 (C): CB 32.338 32.338 27.674 4.664 RESID 223 (C): H 8.822 8.822 7.706 1.116 RESID 224 (A): N 123.112 123.112 123.824 -0.712 RESID 224 (A): HA 4.406 4.406 4.340 0.066 RESID 224 (A): CA 52.851 52.851 53.081 -0.230 RESID 224 (A): CB 17.720 17.720 18.009 -0.289 RESID 224 (A): H 8.787 8.787 8.210 0.577 RESID 225 (E): N 118.300 118.300 120.073 -1.773 RESID 225 (E): HA 5.308 5.308 4.497 0.811 RESID 225 (E): CA 53.299 53.299 55.924 -2.625 RESID 225 (E): H 8.541 8.541 8.185 0.356 RESID 226 (G): N 111.995 111.995 110.392 1.603 RESID 226 (G): CA 44.403 44.403 45.127 -0.724 RESID 226 (G): H 9.837 9.837 8.491 1.346 RESID 227 (G): N 106.600 106.600 106.846 -0.246 RESID 227 (G): CA 44.971 44.971 43.977 0.994 RESID 227 (G): H 7.772 7.772 8.320 -0.548 RESID 228 (N): N 124.277 124.277 119.107 5.170 RESID 228 (N): HA 5.081 5.081 4.460 0.621 RESID 228 (N): CA 53.100 53.100 53.901 -0.801 RESID 228 (N): CB 38.084 38.084 38.336 -0.252 RESID 228 (N): H 8.876 8.876 8.544 0.332 RESID 229 (L): N 123.050 123.050 122.114 0.936 RESID 229 (L): HA 4.600 4.600 4.808 -0.208 RESID 229 (L): CA 54.362 54.362 53.387 0.975 RESID 229 (L): CB 43.500 43.500 43.511 -0.011 RESID 229 (L): H 8.901 8.901 8.014 0.887 RESID 230 (I): N 123.552 123.552 123.587 -0.035 RESID 230 (I): HA 4.485 4.485 4.175 0.310 RESID 230 (I): CA 60.700 60.700 61.099 -0.399 RESID 230 (I): CB 37.399 37.399 37.818 -0.419 RESID 230 (I): H 9.406 9.406 9.141 0.265 RESID 231 (C): N 124.637 124.637 124.786 -0.149 RESID 231 (C): HA 4.875 4.875 5.508 -0.633 RESID 231 (C): CA 58.359 58.359 57.082 1.277 RESID 231 (C): CB 29.434 29.434 29.127 0.307 RESID 231 (C): H 8.809 8.809 8.604 0.205 RESID 232 (C): N 125.697 125.697 122.277 3.420 RESID 232 (C): HA 4.284 4.284 4.902 -0.618 RESID 232 (C): CA 61.884 61.884 58.625 3.259 RESID 232 (C): CB 31.170 31.170 29.710 1.460 RESID 232 (C): H 8.579 8.579 8.590 -0.011 RESID 233 (D): N 123.600 123.600 124.962 -1.362 RESID 233 (D): HA 4.757 4.757 4.644 0.113 RESID 233 (D): CA 56.989 56.989 54.300 2.689 RESID 233 (D): CB 41.629 41.629 40.765 0.864 RESID 233 (D): H 8.577 8.577 8.345 0.232 RESID 234 (F): N 122.100 122.100 116.639 5.461 RESID 234 (F): HA 4.526 4.526 4.548 -0.022 RESID 234 (F): CA 59.909 59.909 58.189 1.720 RESID 234 (F): CB 41.849 41.849 40.376 1.473 RESID 234 (F): H 10.432 10.432 7.335 3.097 RESID 235 (C): N 124.300 124.300 117.543 6.757 RESID 235 (C): HA 5.156 5.156 4.708 0.448 RESID 235 (C): CA 58.045 58.045 58.010 0.035 RESID 235 (C): CB 31.407 31.407 27.726 3.681 RESID 235 (C): H 8.476 8.476 7.957 0.519 RESID 236 (H): N 112.598 112.598 118.755 -6.157 RESID 236 (H): HA 4.983 4.983 4.174 0.809 RESID 236 (H): CA 55.398 55.398 56.671 -1.273 RESID 236 (H): CB 30.257 30.257 28.109 2.148 RESID 236 (H): H 6.699 6.699 7.992 -1.293 RESID 237 (N): N 123.600 123.600 119.250 4.350 RESID 237 (N): HA 4.801 4.801 4.839 -0.038 RESID 237 (N): CA 55.616 55.616 52.820 2.796 RESID 237 (N): H 9.097 9.097 7.959 1.138 RESID 238 (A): N 122.000 122.000 124.692 -2.692 RESID 238 (A): HA 5.409 5.409 5.233 0.176 RESID 238 (A): CA 50.364 50.364 50.097 0.267 RESID 238 (A): CB 25.070 25.070 22.061 3.009 RESID 238 (A): H 9.885 9.885 8.448 1.437 RESID 239 (F): N 116.707 116.707 121.630 -4.923 RESID 239 (F): HA 6.028 6.028 5.159 0.869 RESID 239 (F): CA 56.217 56.217 56.021 0.196 RESID 239 (F): CB 44.664 44.664 42.320 2.344 RESID 239 (F): H 9.450 9.450 9.118 0.332 RESID 240 (C): N 126.682 126.682 124.835 1.847 RESID 240 (C): HA 5.622 5.622 4.762 0.860 RESID 240 (C): CA 57.342 57.342 57.879 -0.537 RESID 240 (C): CB 32.257 32.257 29.133 3.124 RESID 240 (C): H 11.309 11.309 9.542 1.767 RESID 241 (K): N 117.865 117.865 124.296 -6.431 RESID 241 (K): HA 3.849 3.849 3.933 -0.084 RESID 241 (K): CA 60.070 60.070 60.030 0.040 RESID 241 (K): CB 32.798 32.798 32.466 0.332 RESID 241 (K): H 8.230 8.230 8.859 -0.629 RESID 242 (K): N 117.949 117.949 118.395 -0.446 RESID 242 (K): HA 3.978 3.978 4.107 -0.129 RESID 242 (K): CA 60.370 60.370 59.091 1.279 RESID 242 (K): CB 32.316 32.316 32.118 0.198 RESID 242 (K): H 7.945 7.945 8.521 -0.576 RESID 243 (C): N 125.305 125.305 117.329 7.976 RESID 243 (C): HA 3.742 3.742 4.269 -0.527 RESID 243 (C): CA 64.827 64.827 62.223 2.604 RESID 243 (C): CB 28.241 28.241 27.405 0.836 RESID 243 (C): H 9.297 9.297 7.673 1.624 RESID 244 (I): N 119.687 119.687 121.672 -1.985 RESID 244 (I): HA 3.607 3.607 4.009 -0.402 RESID 244 (I): CA 65.950 65.950 64.183 1.767 RESID 244 (I): H 7.997 7.997 7.657 0.340 RESID 245 (L): N 120.280 120.280 121.393 -1.113 RESID 245 (L): HA 3.685 3.685 4.236 -0.551 RESID 245 (L): CA 58.235 58.235 57.816 0.419 RESID 245 (L): CB 41.958 41.958 41.998 -0.040 RESID 245 (L): H 8.810 8.810 8.864 -0.054 RESID 246 (R): N 116.901 116.901 116.753 0.148 RESID 246 (R): HA 3.817 3.817 4.117 -0.300 RESID 246 (R): CA 58.980 58.980 57.651 1.329 RESID 246 (R): CB 30.600 30.600 30.060 0.540 RESID 246 (R): H 8.086 8.086 7.718 0.368 RESID 247 (N): N 111.200 111.200 116.387 -5.187 RESID 247 (N): HA 4.603 4.603 4.485 0.118 RESID 247 (N): CA 55.808 55.808 54.641 1.167 RESID 247 (N): CB 42.484 42.484 39.084 3.400 RESID 247 (N): H 7.136 7.136 8.197 -1.061 RESID 248 (L): N 118.807 118.807 117.476 1.331 RESID 248 (L): HA 4.814 4.814 4.682 0.132 RESID 248 (L): CA 55.189 55.189 54.974 0.215 RESID 248 (L): CB 43.698 43.698 43.659 0.039 RESID 248 (L): H 8.515 8.515 7.931 0.584 RESID 249 (G): N 108.000 108.000 106.175 1.825 RESID 249 (G): CA 44.628 44.628 44.692 -0.064 RESID 249 (G): H 7.955 7.955 7.862 0.093 RESID 250 (R): N 117.797 117.797 122.186 -4.389 RESID 250 (R): HA 3.843 3.843 4.275 -0.432 RESID 250 (R): CA 58.682 58.682 58.094 0.588 RESID 250 (R): CB 29.860 29.860 30.161 -0.301 RESID 250 (R): H 8.559 8.559 8.598 -0.039 RESID 251 (K): N 120.900 120.900 119.721 1.179 RESID 251 (K): HA 4.156 4.156 4.046 0.110 RESID 251 (K): CA 59.156 59.156 59.514 -0.358 RESID 251 (K): CB 31.360 31.360 31.643 -0.283 RESID 251 (K): H 8.655 8.655 8.512 0.143 RESID 252 (E): N 122.000 122.000 118.787 3.213 RESID 252 (E): HA 4.351 4.351 4.102 0.249 RESID 252 (E): CA 58.582 58.582 59.195 -0.613 RESID 252 (E): CB 28.400 28.400 29.401 -1.000 RESID 252 (E): H 7.705 7.705 8.332 -0.627 RESID 253 (L): N 117.400 117.400 120.706 -3.306 RESID 253 (L): HA 3.917 3.917 3.794 0.123 RESID 253 (L): CA 57.998 57.998 58.048 -0.050 RESID 253 (L): CB 41.482 41.482 41.840 -0.358 RESID 253 (L): H 7.285 7.285 7.701 -0.416 RESID 254 (S): N 112.100 112.100 113.990 -1.890 RESID 254 (S): HA 4.107 4.107 4.099 0.008 RESID 254 (S): CA 61.603 61.603 61.806 -0.203 RESID 254 (S): CB 62.622 62.622 63.084 -0.461 RESID 254 (S): H 8.326 8.326 7.883 0.443 RESID 255 (T): N 118.151 118.151 118.523 -0.372 RESID 255 (T): HA 4.026 4.026 4.028 -0.002 RESID 255 (T): CA 66.261 66.261 66.392 -0.131 RESID 255 (T): CB 68.735 68.735 68.863 -0.128 RESID 255 (T): H 7.972 7.972 7.720 0.252 RESID 256 (I): N 120.100 120.100 122.716 -2.616 RESID 256 (I): HA 3.463 3.463 3.627 -0.164 RESID 256 (I): CA 64.774 64.774 64.885 -0.110 RESID 256 (I): CB 37.741 37.741 37.449 0.292 RESID 256 (I): H 7.868 7.868 8.521 -0.653 RESID 257 (M): N 114.876 114.876 116.065 -1.189 RESID 257 (M): HA 4.211 4.211 4.071 0.140 RESID 257 (M): CA 55.691 55.691 58.269 -2.578 RESID 257 (M): CB 32.000 32.000 32.625 -0.625 RESID 257 (M): H 7.606 7.606 7.268 0.338 RESID 258 (D): N 119.976 119.976 118.656 1.320 RESID 258 (D): HA 4.538 4.538 4.766 -0.228 RESID 258 (D): CA 54.912 54.912 53.690 1.222 RESID 258 (D): CB 41.500 41.500 40.646 0.854 RESID 258 (D): H 7.444 7.444 7.610 -0.166 RESID 259 (E): N 124.388 124.388 123.451 0.937 RESID 259 (E): HA 4.287 4.287 4.558 -0.271 RESID 259 (E): CA 57.571 57.571 54.801 2.770 RESID 259 (E): CB 29.542 29.542 29.486 0.056 RESID 259 (E): H 8.559 8.559 8.260 0.299 RESID 260 (N): N 117.201 117.201 118.590 -1.389 RESID 260 (N): HA 4.742 4.742 4.419 0.323 RESID 260 (N): CA 53.743 53.743 53.972 -0.229 RESID 260 (N): CB 38.918 38.918 37.861 1.056 RESID 260 (N): H 8.673 8.673 8.788 -0.115 RESID 261 (N): N 117.900 117.900 112.106 5.794 RESID 261 (N): HA 4.985 4.985 4.272 0.713 RESID 261 (N): CA 52.302 52.302 54.742 -2.440 RESID 261 (N): CB 40.614 40.614 37.125 3.489 RESID 261 (N): H 7.956 7.956 8.745 -0.789 RESID 262 (Q): N 121.500 121.500 115.401 6.099 RESID 262 (Q): HA 4.608 4.608 4.110 0.498 RESID 262 (Q): CA 55.776 55.776 54.503 1.273 RESID 262 (Q): CB 30.558 30.558 29.838 0.720 RESID 262 (Q): H 8.493 8.493 7.766 0.727 RESID 263 (W): N 128.056 128.056 123.393 4.663 RESID 263 (W): HA 4.971 4.971 4.634 0.337 RESID 263 (W): CA 58.097 58.097 57.647 0.450 RESID 263 (W): CB 30.493 30.493 29.551 0.942 RESID 263 (W): H 10.497 10.497 8.282 2.215 RESID 264 (Y): N 126.600 126.600 126.192 0.408 RESID 264 (Y): HA 4.402 4.402 4.234 0.168 RESID 264 (Y): CA 56.671 56.671 59.985 -3.314 RESID 264 (Y): CB 39.008 39.008 39.680 -0.672 RESID 264 (Y): H 7.545 7.545 8.096 -0.551 RESID 265 (C): N 124.622 124.622 114.217 10.405 RESID 265 (C): H 8.586 8.586 8.426 0.160 RESID 266 (Y): HA 4.192 4.192 4.836 -0.644 RESID 266 (Y): CA 57.715 57.715 56.795 0.920 RESID 266 (Y): CB 37.920 37.920 36.694 1.226 RESID 267 (I): N 119.504 119.504 119.792 -0.288 RESID 267 (I): HA 3.950 3.950 4.729 -0.779 RESID 267 (I): CA 61.249 61.249 60.967 0.282 RESID 267 (I): CB 35.533 35.533 38.538 -3.005 RESID 267 (I): H 9.160 9.160 7.510 1.650 RESID 268 (C): N 124.100 124.100 118.339 5.761 RESID 268 (C): HA 3.814 3.814 4.163 -0.349 RESID 268 (C): CA 65.300 65.300 61.659 3.641 RESID 268 (C): CB 29.721 29.721 27.063 2.658 RESID 268 (C): H 7.818 7.818 8.238 -0.420 RESID 269 (H): N 117.127 117.127 111.165 5.962 RESID 269 (H): HA 5.129 5.129 4.660 0.469 RESID 269 (H): CA 52.161 52.161 53.039 -0.878 RESID 269 (H): CB 31.192 31.192 28.802 2.390 RESID 269 (H): H 8.953 8.953 7.786 1.167 RESID 270 (P): HA 4.942 4.942 4.451 0.491 RESID 270 (P): CA 63.308 63.308 63.503 -0.195 RESID 270 (P): CB 32.642 32.642 31.530 1.112 RESID 271 (E): N 123.504 123.504 122.871 0.633 RESID 271 (E): HA 4.020 4.020 4.402 -0.382 RESID 271 (E): CA 61.869 61.869 57.846 4.023 RESID 271 (E): CB 27.051 27.051 29.028 -1.977 RESID 271 (E): H 8.402 8.402 8.156 0.246 RESID 272 (P): HA 4.542 4.542 4.519 0.023 RESID 272 (P): CA 65.359 65.359 63.523 1.836 RESID 272 (P): CB 32.142 32.142 31.335 0.807 RESID 273 (L): N 112.296 112.296 114.647 -2.351 RESID 273 (L): HA 4.474 4.474 4.920 -0.446 RESID 273 (L): CB 41.542 41.542 41.441 0.101 RESID 273 (L): H 8.090 8.090 7.462 0.628 RESID 274 (L): N 121.388 121.388 123.881 -2.493 RESID 274 (L): HA 4.027 4.027 3.920 0.107 RESID 274 (L): CA 59.301 59.301 59.943 -0.642 RESID 274 (L): CB 42.100 42.100 41.427 0.673 RESID 274 (L): H 7.823 7.823 8.388 -0.565 RESID 275 (D): N 118.600 118.600 118.669 -0.069 RESID 275 (D): HA 4.541 4.541 4.344 0.197 RESID 275 (D): CA 57.703 57.703 57.744 -0.041 RESID 275 (D): CB 39.443 39.443 40.522 -1.079 RESID 275 (D): H 8.694 8.694 8.559 0.135 RESID 276 (L): N 123.192 123.192 119.805 3.387 RESID 276 (L): HA 4.392 4.392 3.871 0.521 RESID 276 (L): CA 57.971 57.971 57.722 0.249 RESID 276 (L): CB 42.542 42.542 42.023 0.519 RESID 276 (L): H 8.013 8.013 7.332 0.681 RESID 277 (V): N 126.898 126.898 118.534 8.364 RESID 277 (V): HA 3.855 3.855 3.716 0.139 RESID 277 (V): CA 66.663 66.663 66.321 0.342 RESID 277 (V): CB 32.058 32.058 30.702 1.356 RESID 277 (V): H 8.781 8.781 7.981 0.800 RESID 278 (T): N 117.500 117.500 116.470 1.030 RESID 278 (T): HA 4.030 4.030 3.948 0.082 RESID 278 (T): CA 66.589 66.589 66.785 -0.196 RESID 278 (T): CB 68.410 68.410 68.041 0.369 RESID 278 (T): H 8.722 8.722 8.539 0.183 RESID 279 (A): N 124.700 124.700 123.656 1.044 RESID 279 (A): HA 4.261 4.261 4.137 0.124 RESID 279 (A): CA 55.296 55.296 55.002 0.294 RESID 279 (A): CB 17.949 17.949 17.953 -0.004 RESID 279 (A): H 8.239 8.239 7.811 0.428 RESID 280 (C): N 119.276 119.276 117.470 1.806 RESID 280 (C): HA 4.114 4.114 3.833 0.281 RESID 280 (C): CA 62.103 62.103 63.736 -1.633 RESID 280 (C): CB 26.496 26.496 27.706 -1.210 RESID 280 (C): H 8.128 8.128 7.922 0.206 RESID 281 (N): N 118.000 118.000 118.181 -0.181 RESID 281 (N): HA 4.560 4.560 4.612 -0.052 RESID 281 (N): CA 56.139 56.139 56.643 -0.504 RESID 281 (N): CB 36.965 36.965 38.044 -1.079 RESID 281 (N): H 8.725 8.725 7.994 0.731 RESID 282 (S): N 116.601 116.601 117.285 -0.684 RESID 282 (S): HA 4.363 4.363 4.215 0.148 RESID 282 (S): CA 61.899 61.899 62.319 -0.420 RESID 282 (S): CB 62.630 62.630 63.006 -0.376 RESID 282 (S): H 8.542 8.542 7.641 0.901 RESID 283 (V): N 123.272 123.272 122.027 1.245 RESID 283 (V): HA 3.677 3.677 3.578 0.099 RESID 283 (V): CA 66.508 66.508 66.486 0.022 RESID 283 (V): CB 31.218 31.218 31.080 0.138 RESID 283 (V): H 7.990 7.990 8.298 -0.308 RESID 284 (F): N 118.594 118.594 119.007 -0.413 RESID 284 (F): HA 4.013 4.013 4.272 -0.259 RESID 284 (F): CA 63.500 63.500 61.448 2.052 RESID 284 (F): CB 38.996 38.996 38.386 0.610 RESID 284 (F): H 8.190 8.190 7.964 0.226 RESID 285 (E): N 120.905 120.905 120.210 0.695 RESID 285 (E): HA 4.205 4.205 4.020 0.185 RESID 285 (E): CA 59.214 59.214 60.047 -0.833 RESID 285 (E): CB 29.500 29.500 29.579 -0.079 RESID 285 (E): H 8.699 8.699 8.976 -0.277 RESID 286 (N): N 117.997 117.997 118.337 -0.340 RESID 286 (N): HA 4.595 4.595 4.671 -0.076 RESID 286 (N): CA 55.615 55.615 55.788 -0.173 RESID 286 (N): CB 38.852 38.852 38.654 0.198 RESID 286 (N): H 8.082 8.082 8.391 -0.309 RESID 287 (L): N 120.800 120.800 122.772 -1.972 RESID 287 (L): HA 4.117 4.117 4.323 -0.206 RESID 287 (L): CA 57.798 57.798 58.217 -0.419 RESID 287 (L): H 7.904 7.904 8.881 -0.977 RESID 288 (E): N 118.200 118.200 118.950 -0.750 RESID 288 (E): HA 4.079 4.079 3.961 0.118 RESID 288 (E): CA 58.997 58.997 60.164 -1.167 RESID 288 (E): CB 29.242 29.242 29.221 0.021 RESID 288 (E): H 8.157 8.157 8.462 -0.305 RESID 289 (Q): N 117.400 117.400 118.131 -0.731 RESID 289 (Q): HA 4.174 4.174 4.094 0.080 RESID 289 (Q): CA 57.989 57.989 58.291 -0.302 RESID 289 (Q): CB 28.080 28.080 28.539 -0.459 RESID 289 (Q): H 7.869 7.869 7.676 0.193 RESID 290 (L): N 121.000 121.000 121.665 -0.665 RESID 290 (L): HA 4.173 4.173 3.826 0.347 RESID 290 (L): CA 57.138 57.138 57.903 -0.765 RESID 290 (L): CB 42.000 42.000 41.717 0.283 RESID 290 (L): H 7.968 7.968 7.733 0.235 RESID 291 (L): N 118.900 118.900 119.865 -0.965 RESID 291 (L): HA 4.241 4.241 4.052 0.189 RESID 291 (L): CA 56.360 56.360 57.396 -1.036 RESID 291 (L): CB 41.472 41.472 42.300 -0.828 RESID 291 (L): H 8.154 8.154 7.701 0.453 RESID 292 (Q): N 117.993 117.993 114.742 3.251 RESID 292 (Q): HA 4.272 4.272 4.521 -0.249 RESID 292 (Q): CA 56.632 56.632 54.995 1.637 RESID 292 (Q): CB 28.584 28.584 29.319 -0.735 RESID 292 (Q): H 7.896 7.896 7.558 0.338 RESID 293 (Q): N 118.889 118.889 120.770 -1.881 RESID 293 (Q): HA 4.269 4.269 4.478 -0.209 RESID 293 (Q): CA 56.454 56.454 55.534 0.920 RESID 293 (Q): CB 29.069 29.069 29.011 0.058 RESID 293 (Q): H 8.091 8.091 7.485 0.606 RESID 294 (N): N 118.604 118.604 119.394 -0.790 RESID 294 (N): HA 4.759 4.759 4.857 -0.098 RESID 294 (N): CA 53.221 53.221 53.193 0.028 RESID 294 (N): CB 38.733 38.733 40.882 -2.149 RESID 294 (N): H 8.273 8.273 8.289 -0.016 RESID 295 (K): N 121.685 121.685 121.486 0.199 RESID 295 (K): HA 4.360 4.360 4.623 -0.264 RESID 295 (K): CA 56.173 56.173 56.226 -0.053 RESID 295 (K): CB 32.535 32.535 33.618 -1.083 RESID 295 (K): H 8.089 8.089 8.475 -0.386 N HA C CA CB H RESID 157 (M): ----- -0.237 ----- 0.161 ----- ----- RESID 158 (A): -0.674 -0.245 ----- 0.212 -0.958 0.071 RESID 159 (D): -4.059 -0.148 ----- -0.326 -0.758 -0.230 RESID 160 (K): 2.650 -0.122 ----- ----- ----- 0.406 RESID 161 (R): 2.822 0.178 ----- ----- ----- -0.274 RESID 162 (G): 2.753 ----- ----- -0.005 ----- 0.344 RESID 163 (D): 0.610 -0.099 ----- 0.411 ----- 0.324 RESID 164 (G): -2.477 ----- ----- 0.005 ----- -0.132 RESID 165 (L): 0.537 -0.190 ----- 0.742 -0.916 0.149 RESID 166 (H): 0.084 -0.119 ----- 0.402 0.080 0.020 RESID 167 (G): -2.714 ----- ----- -0.123 ----- -0.212 RESID 168 (I): -3.013 0.064 ----- 0.636 -1.933 -0.114 RESID 169 (V): 2.722 0.214 ----- -1.231 3.102 0.595 RESID 170 (S): -2.048 0.504 ----- -0.818 -0.755 0.468 RESID 171 (C): 0.898 0.042 ----- -0.635 2.503 0.372 RESID 172 (T): 3.779 0.295 ----- 0.147 0.842 0.570 RESID 173 (A): 8.998 0.324 ----- 0.370 3.168 1.823 RESID 174 (C): 1.761 0.619 ----- -1.701 3.741 0.807 RESID 175 (G): 4.491 ----- ----- 0.592 ----- 0.034 RESID 176 (Q): 3.569 -0.060 ----- 1.761 -2.308 0.829 RESID 177 (Q): -0.666 0.357 ----- -0.356 -0.837 0.167 RESID 178 (V): -2.535 0.504 ----- -2.170 ----- 0.888 RESID 179 (N): -2.312 0.622 ----- -1.829 -0.164 -0.035 RESID 181 (F): ----- -0.216 ----- -0.463 -1.899 ----- RESID 182 (Q): -2.442 0.078 ----- -1.506 0.104 -0.024 RESID 183 (K): -0.457 -0.576 ----- 1.854 -0.197 0.229 RESID 184 (D): -1.965 -0.358 ----- 0.259 -1.219 0.349 RESID 185 (S): -4.094 -0.032 ----- 0.869 1.694 -0.741 RESID 186 (I): -3.110 -0.238 ----- -0.693 1.009 -0.499 RESID 187 (Y): -1.513 -0.603 ----- 0.974 2.890 1.027 RESID 188 (R): -4.085 -0.206 ----- -1.539 1.121 -0.142 RESID 189 (H): -1.092 -0.324 ----- -0.160 1.339 0.727 RESID 190 (P): ----- -0.263 ----- 0.423 0.636 ----- RESID 191 (S): -3.551 0.591 ----- -2.339 1.742 0.300 RESID 192 (L): 7.211 -0.910 ----- 1.998 1.565 1.640 RESID 193 (Q): -10.837 -0.204 ----- 0.202 -2.192 0.600 RESID 194 (V): -13.277 0.051 ----- -1.206 ----- -1.634 RESID 195 (L): 0.943 0.041 ----- 3.779 0.449 0.646 RESID 196 (I): 7.433 1.523 ----- 0.929 1.393 1.968 RESID 197 (C): 6.594 -0.024 ----- 0.792 2.256 1.560 RESID 198 (K): -3.950 -0.178 ----- -0.601 0.185 -0.493 RESID 199 (N): 1.535 -0.038 ----- 0.255 -0.240 -0.327 RESID 200 (C): 8.201 0.195 ----- 2.215 2.118 1.449 RESID 201 (F): 1.648 -0.266 ----- 1.226 0.620 1.061 RESID 202 (K): -2.641 -0.244 ----- -0.671 -0.469 0.317 RESID 203 (Y): -1.217 0.109 ----- -0.656 -0.391 0.319 RESID 204 (Y): 3.683 -1.100 ----- 2.810 0.927 1.079 RESID 205 (M): -4.244 0.160 ----- -4.344 -3.193 -0.642 RESID 206 (S): 3.463 -0.400 ----- 1.693 -1.690 -0.573 RESID 207 (D): -4.991 -0.195 ----- -0.505 0.344 -1.048 RESID 208 (D): -3.123 -0.556 ----- 0.459 -1.305 0.022 RESID 209 (I): 4.099 -0.267 ----- 1.582 1.042 -0.209 RESID 210 (S): 8.057 -0.388 ----- 0.344 0.306 0.085 RESID 211 (R): -3.619 0.072 ----- -0.256 2.743 -0.026 RESID 212 (D): -2.747 0.099 ----- -2.827 -0.949 0.455 RESID 213 (S): -1.780 0.023 ----- 0.337 -0.695 -0.117 RESID 214 (D): 1.106 0.165 ----- 0.878 0.823 0.280 RESID 215 (G): 0.211 ----- ----- -0.599 ----- 0.069 RESID 216 (M): 2.373 0.441 ----- -1.795 -2.998 1.046 RESID 217 (D): 7.573 0.143 ----- 1.407 ----- 0.953 RESID 218 (E): -11.553 -0.348 ----- 0.163 ----- -0.067 RESID 219 (Q): -1.516 -0.166 ----- -0.001 ----- -0.463 RESID 220 (C): 4.949 -1.372 ----- 0.881 1.700 -0.130 RESID 221 (R): 6.081 -0.441 ----- -2.490 ----- 0.273 RESID 222 (W): 3.705 -0.316 ----- 0.841 0.527 1.426 RESID 223 (C): 5.635 0.043 ----- 3.120 4.664 1.116 RESID 224 (A): -0.712 0.066 ----- -0.230 -0.289 0.577 RESID 225 (E): -1.773 0.811 ----- -2.625 ----- 0.356 RESID 226 (G): 1.603 ----- ----- -0.724 ----- 1.346 RESID 227 (G): -0.246 ----- ----- 0.994 ----- -0.548 RESID 228 (N): 5.170 0.621 ----- -0.801 -0.252 0.332 RESID 229 (L): 0.936 -0.208 ----- 0.975 -0.011 0.887 RESID 230 (I): -0.035 0.310 ----- -0.399 -0.419 0.265 RESID 231 (C): -0.149 -0.633 ----- 1.277 0.307 0.205 RESID 232 (C): 3.420 -0.618 ----- 3.259 1.460 -0.011 RESID 233 (D): -1.362 0.113 ----- 2.689 0.864 0.232 RESID 234 (F): 5.461 -0.022 ----- 1.720 1.473 3.097 RESID 235 (C): 6.757 0.448 ----- 0.035 3.681 0.519 RESID 236 (H): -6.157 0.809 ----- -1.273 2.148 -1.293 RESID 237 (N): 4.350 -0.038 ----- 2.796 ----- 1.138 RESID 238 (A): -2.692 0.176 ----- 0.267 3.009 1.437 RESID 239 (F): -4.923 0.869 ----- 0.196 2.344 0.332 RESID 240 (C): 1.847 0.860 ----- -0.537 3.124 1.767 RESID 241 (K): -6.431 -0.084 ----- 0.040 0.332 -0.629 RESID 242 (K): -0.446 -0.129 ----- 1.279 0.198 -0.576 RESID 243 (C): 7.976 -0.527 ----- 2.604 0.836 1.624 RESID 244 (I): -1.985 -0.402 ----- 1.767 ----- 0.340 RESID 245 (L): -1.113 -0.551 ----- 0.419 -0.040 -0.054 RESID 246 (R): 0.148 -0.300 ----- 1.329 0.540 0.368 RESID 247 (N): -5.187 0.118 ----- 1.167 3.400 -1.061 RESID 248 (L): 1.331 0.132 ----- 0.215 0.039 0.584 RESID 249 (G): 1.825 ----- ----- -0.064 ----- 0.093 RESID 250 (R): -4.389 -0.432 ----- 0.588 -0.301 -0.039 RESID 251 (K): 1.179 0.110 ----- -0.358 -0.283 0.143 RESID 252 (E): 3.213 0.249 ----- -0.613 -1.000 -0.627 RESID 253 (L): -3.306 0.123 ----- -0.050 -0.358 -0.416 RESID 254 (S): -1.890 0.008 ----- -0.203 -0.461 0.443 RESID 255 (T): -0.372 -0.002 ----- -0.131 -0.128 0.252 RESID 256 (I): -2.616 -0.164 ----- -0.110 0.292 -0.653 RESID 257 (M): -1.189 0.140 ----- -2.578 -0.625 0.338 RESID 258 (D): 1.320 -0.228 ----- 1.222 0.854 -0.166 RESID 259 (E): 0.937 -0.271 ----- 2.770 0.056 0.299 RESID 260 (N): -1.389 0.323 ----- -0.229 1.056 -0.115 RESID 261 (N): 5.794 0.713 ----- -2.440 3.489 -0.789 RESID 262 (Q): 6.099 0.498 ----- 1.273 0.720 0.727 RESID 263 (W): 4.663 0.337 ----- 0.450 0.942 2.215 RESID 264 (Y): 0.408 0.168 ----- -3.314 -0.672 -0.551 RESID 265 (C): 10.405 ----- ----- ----- ----- 0.160 RESID 266 (Y): ----- -0.644 ----- 0.920 1.226 ----- RESID 267 (I): -0.288 -0.779 ----- 0.282 -3.005 1.650 RESID 268 (C): 5.761 -0.349 ----- 3.641 2.658 -0.420 RESID 269 (H): 5.962 0.469 ----- -0.878 2.390 1.167 RESID 270 (P): ----- 0.491 ----- -0.195 1.112 ----- RESID 271 (E): 0.633 -0.382 ----- 4.023 -1.977 0.246 RESID 272 (P): ----- 0.023 ----- 1.836 0.807 ----- RESID 273 (L): -2.351 -0.446 ----- ----- 0.101 0.628 RESID 274 (L): -2.493 0.107 ----- -0.642 0.673 -0.565 RESID 275 (D): -0.069 0.197 ----- -0.041 -1.079 0.135 RESID 276 (L): 3.387 0.521 ----- 0.249 0.519 0.681 RESID 277 (V): 8.364 0.139 ----- 0.342 1.356 0.800 RESID 278 (T): 1.030 0.082 ----- -0.196 0.369 0.183 RESID 279 (A): 1.044 0.124 ----- 0.294 -0.004 0.428 RESID 280 (C): 1.806 0.281 ----- -1.633 -1.210 0.206 RESID 281 (N): -0.181 -0.052 ----- -0.504 -1.079 0.731 RESID 282 (S): -0.684 0.148 ----- -0.420 -0.376 0.901 RESID 283 (V): 1.245 0.099 ----- 0.022 0.138 -0.308 RESID 284 (F): -0.413 -0.259 ----- 2.052 0.610 0.226 RESID 285 (E): 0.695 0.185 ----- -0.833 -0.079 -0.277 RESID 286 (N): -0.340 -0.076 ----- -0.173 0.198 -0.309 RESID 287 (L): -1.972 -0.206 ----- -0.419 ----- -0.977 RESID 288 (E): -0.750 0.118 ----- -1.167 0.021 -0.305 RESID 289 (Q): -0.731 0.080 ----- -0.302 -0.459 0.193 RESID 290 (L): -0.665 0.347 ----- -0.765 0.283 0.235 RESID 291 (L): -0.965 0.189 ----- -1.036 -0.828 0.453 RESID 292 (Q): 3.251 -0.249 ----- 1.637 -0.735 0.338 RESID 293 (Q): -1.881 -0.209 ----- 0.920 0.058 0.606 RESID 294 (N): -0.790 -0.098 ----- 0.028 -2.149 -0.016 RESID 295 (K): 0.199 -0.264 ----- -0.053 -1.083 -0.386 DATA CS_STAT_INFO N RMS: 4.016 ppm Count: 132 Average Difference: -0.433 +/- 4.007 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 146 Average Difference: -0.026 +/- 0.410 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: 1.419 ppm Count: 135 Average Difference: -0.175 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 116 Average Difference: -0.376 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 132 Average Difference: -0.284 +/- 0.726 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.894 -0.507 RESID 156 (A): CA 52.445 52.445 52.135 0.310 RESID 156 (A): CB 19.256 19.256 18.869 0.387 RESID 157 (M): HA 4.476 4.476 4.677 -0.201 RESID 157 (M): CA 55.401 55.401 54.523 0.878 RESID 158 (A): N 124.828 124.828 123.530 1.298 RESID 158 (A): HA 4.314 4.314 4.588 -0.274 RESID 158 (A): CA 52.511 52.511 51.967 0.544 RESID 158 (A): CB 19.001 19.001 19.430 -0.429 RESID 158 (A): H 8.382 8.382 8.464 -0.082 RESID 159 (D): N 119.418 119.418 122.229 -2.811 RESID 159 (D): HA 4.590 4.590 4.708 -0.118 RESID 159 (D): CA 54.136 54.136 54.267 -0.131 RESID 159 (D): CB 41.015 41.015 42.129 -1.114 RESID 159 (D): H 8.312 8.312 8.657 -0.345 RESID 160 (K): N 121.604 121.604 119.764 1.840 RESID 160 (K): HA 4.343 4.343 4.524 -0.181 RESID 160 (K): H 8.274 8.274 7.819 0.455 RESID 161 (R): N 121.611 121.611 120.958 0.653 RESID 161 (R): HA 4.327 4.327 4.631 -0.304 RESID 161 (R): H 8.430 8.430 9.096 -0.666 RESID 162 (G): N 109.606 109.606 109.278 0.328 RESID 162 (G): CA 45.047 45.047 44.617 0.430 RESID 162 (G): H 8.473 8.473 8.277 0.196 RESID 163 (D): N 120.187 120.187 119.539 0.648 RESID 163 (D): HA 4.649 4.649 4.753 -0.104 RESID 163 (D): CA 54.151 54.151 54.071 0.080 RESID 163 (D): H 8.296 8.296 7.818 0.478 RESID 164 (G): N 108.816 108.816 109.614 -0.798 RESID 164 (G): CA 45.367 45.367 45.119 0.248 RESID 164 (G): H 8.458 8.458 8.743 -0.285 RESID 165 (L): N 121.195 121.195 122.607 -1.412 RESID 165 (L): HA 4.316 4.316 4.709 -0.393 RESID 165 (L): CA 55.000 55.000 54.528 0.472 RESID 165 (L): CB 41.932 41.932 43.374 -1.442 RESID 165 (L): H 8.137 8.137 7.826 0.311 RESID 166 (H): N 119.387 119.387 122.530 -3.143 RESID 166 (H): HA 4.655 4.655 4.776 -0.121 RESID 166 (H): CA 56.269 56.269 55.710 0.559 RESID 166 (H): CB 30.697 30.697 31.204 -0.507 RESID 166 (H): H 8.270 8.270 8.687 -0.417 RESID 167 (G): N 109.899 109.899 110.746 -0.847 RESID 167 (G): CA 45.105 45.105 44.483 0.622 RESID 167 (G): H 8.276 8.276 8.318 -0.042 RESID 168 (I): N 119.597 119.597 120.092 -0.495 RESID 168 (I): HA 4.323 4.323 4.225 0.098 RESID 168 (I): CA 60.600 60.600 60.351 0.249 RESID 168 (I): CB 38.950 38.950 41.390 -2.440 RESID 168 (I): H 7.962 7.962 8.269 -0.307 RESID 169 (V): N 127.578 127.578 124.748 2.830 RESID 169 (V): HA 4.280 4.280 4.031 0.249 RESID 169 (V): CA 61.317 61.317 62.368 -1.051 RESID 169 (V): CB 33.402 33.402 30.855 2.547 RESID 169 (V): H 9.011 9.011 8.367 0.644 RESID 170 (S): N 118.596 118.596 119.751 -1.155 RESID 170 (S): HA 5.140 5.140 4.754 0.386 RESID 170 (S): CA 55.985 55.985 56.022 -0.037 RESID 170 (S): CB 65.261 65.261 65.742 -0.481 RESID 170 (S): H 8.242 8.242 7.711 0.531 RESID 171 (C): N 123.783 123.783 122.740 1.043 RESID 171 (C): HA 4.181 4.181 4.139 0.042 RESID 171 (C): CA 59.844 59.844 60.427 -0.583 RESID 171 (C): CB 31.373 31.373 28.875 2.498 RESID 171 (C): H 8.894 8.894 8.521 0.373 RESID 172 (T): N 121.703 121.703 117.668 4.035 RESID 172 (T): HA 4.386 4.386 4.104 0.282 RESID 172 (T): CA 64.667 64.667 64.474 0.193 RESID 172 (T): CB 69.498 69.498 68.845 0.653 RESID 172 (T): H 8.788 8.788 8.240 0.548 RESID 173 (A): N 131.364 131.364 121.846 9.518 RESID 173 (A): HA 4.496 4.496 4.029 0.467 RESID 173 (A): CA 54.025 54.025 53.630 0.395 RESID 173 (A): CB 22.182 22.182 18.855 3.326 RESID 173 (A): H 9.680 9.680 7.753 1.927 RESID 174 (C): N 115.498 115.498 114.803 0.695 RESID 174 (C): HA 4.968 4.968 4.602 0.366 RESID 174 (C): CA 58.094 58.094 58.624 -0.530 RESID 174 (C): CB 33.244 33.244 28.729 4.516 RESID 174 (C): H 8.470 8.470 7.530 0.940 RESID 175 (G): N 112.464 112.464 109.230 3.234 RESID 175 (G): CA 45.706 45.706 45.075 0.631 RESID 175 (G): H 7.884 7.884 7.986 -0.102 RESID 176 (Q): N 121.784 121.784 117.892 3.892 RESID 176 (Q): HA 4.376 4.376 4.459 -0.083 RESID 176 (Q): CA 56.291 56.291 54.542 1.749 RESID 176 (Q): CB 29.341 29.341 32.165 -2.824 RESID 176 (Q): H 8.723 8.723 7.888 0.835 RESID 177 (Q): N 122.900 122.900 122.679 0.221 RESID 177 (Q): HA 4.530 4.530 4.261 0.269 RESID 177 (Q): CA 56.550 56.550 56.872 -0.322 RESID 177 (Q): CB 28.460 28.460 29.257 -0.797 RESID 177 (Q): H 8.721 8.721 8.534 0.187 RESID 178 (V): N 121.000 121.000 123.335 -2.335 RESID 178 (V): HA 4.524 4.524 4.002 0.522 RESID 178 (V): CA 59.877 59.877 61.022 -1.145 RESID 178 (V): H 8.689 8.689 7.906 0.783 RESID 179 (N): N 121.392 121.392 123.236 -1.844 RESID 179 (N): HA 4.876 4.876 4.441 0.435 RESID 179 (N): CA 52.149 52.149 54.003 -1.854 RESID 179 (N): CB 37.977 37.977 38.087 -0.110 RESID 179 (N): H 8.635 8.635 8.230 0.405 RESID 181 (F): HA 4.460 4.460 4.415 0.045 RESID 181 (F): CA 56.998 56.998 58.622 -1.624 RESID 181 (F): CB 38.393 38.393 37.896 0.497 RESID 182 (Q): N 119.300 119.300 125.928 -6.628 RESID 182 (Q): HA 4.518 4.518 4.665 -0.147 RESID 182 (Q): CA 54.342 54.342 54.944 -0.602 RESID 182 (Q): CB 30.350 30.350 31.278 -0.928 RESID 182 (Q): H 7.494 7.494 7.987 -0.493 RESID 183 (K): N 124.516 124.516 126.702 -2.186 RESID 183 (K): HA 3.922 3.922 4.525 -0.603 RESID 183 (K): CA 58.312 58.312 56.592 1.720 RESID 183 (K): CB 32.286 32.286 32.433 -0.147 RESID 183 (K): H 8.779 8.779 8.850 -0.071 RESID 184 (D): N 116.500 116.500 119.112 -2.612 RESID 184 (D): HA 4.459 4.459 4.768 -0.309 RESID 184 (D): CA 54.536 54.536 54.484 0.052 RESID 184 (D): CB 39.971 39.971 41.234 -1.263 RESID 184 (D): H 8.556 8.556 8.396 0.160 RESID 185 (S): N 111.505 111.505 113.187 -1.682 RESID 185 (S): HA 4.695 4.695 4.702 -0.007 RESID 185 (S): CA 59.747 59.747 58.180 1.567 RESID 185 (S): CB 65.198 65.198 63.867 1.331 RESID 185 (S): H 7.933 7.933 8.287 -0.354 RESID 186 (I): N 113.394 113.394 116.344 -2.950 RESID 186 (I): HA 4.886 4.886 5.069 -0.183 RESID 186 (I): CA 59.579 59.579 60.605 -1.026 RESID 186 (I): CB 41.812 41.812 40.838 0.974 RESID 186 (I): H 7.105 7.105 7.559 -0.454 RESID 187 (Y): N 119.098 119.098 120.569 -1.471 RESID 187 (Y): HA 4.523 4.523 5.145 -0.622 RESID 187 (Y): CA 57.260 57.260 55.884 1.376 RESID 187 (Y): CB 43.440 43.440 40.621 2.819 RESID 187 (Y): H 8.954 8.954 7.874 1.080 RESID 188 (R): N 118.502 118.502 122.836 -4.334 RESID 188 (R): HA 4.637 4.637 4.810 -0.173 RESID 188 (R): CA 54.752 54.752 56.348 -1.596 RESID 188 (R): CB 31.251 31.251 30.075 1.176 RESID 188 (R): H 8.412 8.412 8.573 -0.161 RESID 189 (H): N 126.596 126.596 127.737 -1.141 RESID 189 (H): HA 4.592 4.592 4.901 -0.309 RESID 189 (H): CA 55.721 55.721 55.810 -0.089 RESID 189 (H): CB 32.472 32.472 31.054 1.418 RESID 189 (H): H 9.813 9.813 9.085 0.728 RESID 190 (P): HA 4.298 4.298 4.641 -0.343 RESID 190 (P): CA 65.276 65.276 64.972 0.304 RESID 190 (P): CB 32.851 32.851 32.481 0.370 RESID 191 (S): N 110.003 110.003 113.525 -3.522 RESID 191 (S): HA 4.918 4.918 4.319 0.599 RESID 191 (S): CA 59.031 59.031 60.495 -1.464 RESID 191 (S): CB 65.104 65.104 63.322 1.782 RESID 191 (S): H 8.934 8.934 8.438 0.496 RESID 192 (L): N 120.959 120.959 114.063 6.896 RESID 192 (L): HA 4.129 4.129 4.934 -0.805 RESID 192 (L): CA 55.146 55.146 53.322 1.824 RESID 192 (L): CB 43.996 43.996 42.483 1.513 RESID 192 (L): H 8.649 8.649 7.015 1.634 RESID 193 (Q): N 108.600 108.600 119.014 -10.414 RESID 193 (Q): HA 3.905 3.905 4.080 -0.174 RESID 193 (Q): CA 56.814 56.814 56.690 0.124 RESID 193 (Q): CB 25.034 25.034 26.572 -1.538 RESID 193 (Q): H 8.465 8.465 7.854 0.611 RESID 194 (V): N 105.325 105.325 117.553 -12.228 RESID 194 (V): HA 4.550 4.550 4.494 0.056 RESID 194 (V): CA 58.641 58.641 59.653 -1.012 RESID 194 (V): H 6.256 6.256 7.852 -1.596 RESID 195 (L): N 123.100 123.100 121.996 1.104 RESID 195 (L): HA 4.816 4.816 4.784 0.032 RESID 195 (L): CA 58.182 58.182 54.506 3.676 RESID 195 (L): CB 43.570 43.570 42.731 0.839 RESID 195 (L): H 9.154 9.154 8.525 0.629 RESID 196 (I): N 124.396 124.396 117.469 6.927 RESID 196 (I): HA 6.352 6.352 4.854 1.498 RESID 196 (I): CA 59.230 59.230 58.212 1.018 RESID 196 (I): CB 43.270 43.270 41.910 1.360 RESID 196 (I): H 9.766 9.766 7.819 1.947 RESID 197 (C): N 121.500 121.500 114.694 6.806 RESID 197 (C): HA 5.262 5.262 5.270 -0.008 RESID 197 (C): CA 56.703 56.703 55.978 0.725 RESID 197 (C): CB 33.300 33.300 31.426 1.874 RESID 197 (C): H 9.882 9.882 8.274 1.608 RESID 198 (K): N 117.995 117.995 122.070 -4.075 RESID 198 (K): HA 3.989 3.989 4.147 -0.158 RESID 198 (K): CA 59.660 59.660 60.142 -0.481 RESID 198 (K): CB 32.700 32.700 32.285 0.415 RESID 198 (K): H 8.089 8.089 8.533 -0.444 RESID 199 (N): N 119.200 119.200 117.562 1.638 RESID 199 (N): HA 4.514 4.514 4.609 -0.095 RESID 199 (N): CA 56.720 56.720 55.874 0.846 RESID 199 (N): CB 38.167 38.167 37.986 0.181 RESID 199 (N): H 8.356 8.356 8.581 -0.225 RESID 200 (C): N 126.600 126.600 118.467 8.133 RESID 200 (C): HA 4.181 4.181 4.010 0.171 RESID 200 (C): CA 65.495 65.495 63.087 2.408 RESID 200 (C): CB 28.182 28.182 26.199 1.983 RESID 200 (C): H 9.189 9.189 7.876 1.313 RESID 201 (F): N 121.962 121.962 120.333 1.629 RESID 201 (F): HA 3.870 3.870 4.135 -0.265 RESID 201 (F): CA 62.269 62.269 60.516 1.754 RESID 201 (F): CB 39.167 39.167 38.565 0.602 RESID 201 (F): H 8.826 8.826 7.903 0.923 RESID 202 (K): N 117.400 117.400 120.311 -2.911 RESID 202 (K): HA 3.698 3.698 3.870 -0.172 RESID 202 (K): CA 58.952 58.952 60.164 -1.212 RESID 202 (K): CB 31.542 31.542 32.304 -0.763 RESID 202 (K): H 8.512 8.512 8.027 0.485 RESID 203 (Y): N 120.400 120.400 120.490 -0.090 RESID 203 (Y): HA 4.414 4.414 4.243 0.171 RESID 203 (Y): CA 60.772 60.772 61.299 -0.527 RESID 203 (Y): CB 38.446 38.446 38.683 -0.237 RESID 203 (Y): H 8.133 8.133 7.765 0.368 RESID 204 (Y): N 121.783 121.783 118.011 3.772 RESID 204 (Y): HA 3.495 3.495 4.677 -1.182 RESID 204 (Y): CA 61.950 61.950 58.931 3.019 RESID 204 (Y): CB 38.492 38.492 37.596 0.896 RESID 204 (Y): H 8.765 8.765 7.519 1.246 RESID 205 (M): N 110.800 110.800 114.916 -4.116 RESID 205 (M): HA 4.349 4.349 4.210 0.139 RESID 205 (M): CA 53.505 53.505 58.048 -4.543 RESID 205 (M): CB 30.384 30.384 33.263 -2.879 RESID 205 (M): H 7.771 7.771 8.473 -0.702 RESID 206 (S): N 116.800 116.800 113.362 3.438 RESID 206 (S): HA 3.919 3.919 4.371 -0.452 RESID 206 (S): CA 61.621 61.621 59.221 2.400 RESID 206 (S): CB 62.611 62.611 64.308 -1.697 RESID 206 (S): H 7.581 7.581 8.243 -0.662 RESID 207 (D): N 117.400 117.400 121.346 -3.946 RESID 207 (D): HA 4.572 4.572 4.783 -0.211 RESID 207 (D): CA 53.099 53.099 53.738 -0.639 RESID 207 (D): CB 43.188 43.188 42.759 0.429 RESID 207 (D): H 7.085 7.085 8.095 -1.010 RESID 208 (D): N 119.405 119.405 122.585 -3.180 RESID 208 (D): HA 4.389 4.389 4.967 -0.578 RESID 208 (D): CA 53.900 53.900 53.461 0.439 RESID 208 (D): CB 41.349 41.349 42.845 -1.496 RESID 208 (D): H 8.439 8.439 8.501 -0.062 RESID 209 (I): N 124.698 124.698 121.027 3.671 RESID 209 (I): HA 4.000 4.000 4.325 -0.325 RESID 209 (I): CA 62.278 62.278 60.155 2.123 RESID 209 (I): CB 39.291 39.291 37.854 1.437 RESID 209 (I): H 8.128 8.128 8.464 -0.336 RESID 210 (S): N 126.703 126.703 123.944 2.759 RESID 210 (S): HA 4.365 4.365 4.560 -0.195 RESID 210 (S): CA 57.769 57.769 57.040 0.729 RESID 210 (S): CB 64.991 64.991 62.119 2.872 RESID 210 (S): H 8.815 8.815 8.663 0.152 RESID 211 (R): N 116.885 116.885 121.272 -4.387 RESID 211 (R): HA 5.042 5.042 3.999 1.043 RESID 211 (R): CA 54.400 54.400 56.852 -2.452 RESID 211 (R): CB 34.284 34.284 30.456 3.828 RESID 211 (R): H 8.365 8.365 7.463 0.902 RESID 212 (D): N 121.982 121.982 116.326 5.656 RESID 212 (D): HA 4.615 4.615 4.283 0.332 RESID 212 (D): CA 52.222 52.222 55.836 -3.614 RESID 212 (D): CB 41.502 41.502 40.153 1.349 RESID 212 (D): H 8.706 8.706 8.294 0.412 RESID 213 (S): N 114.164 114.164 115.141 -0.977 RESID 213 (S): HA 4.212 4.212 4.273 -0.061 RESID 213 (S): CA 60.840 60.840 60.991 -0.151 RESID 213 (S): CB 62.714 62.714 63.346 -0.631 RESID 213 (S): H 8.687 8.687 8.286 0.401 RESID 214 (D): N 120.899 120.899 119.302 1.597 RESID 214 (D): HA 4.825 4.825 4.831 -0.006 RESID 214 (D): CA 54.211 54.211 52.946 1.265 RESID 214 (D): CB 41.558 41.558 40.583 0.975 RESID 214 (D): H 8.193 8.193 7.931 0.262 RESID 215 (G): N 108.300 108.300 108.322 -0.022 RESID 215 (G): CA 45.397 45.397 45.916 -0.519 RESID 215 (G): H 8.234 8.234 7.843 0.391 RESID 216 (M): N 120.002 120.002 111.628 8.374 RESID 216 (M): HA 4.972 4.972 4.034 0.938 RESID 216 (M): CA 53.151 53.151 53.186 -0.035 RESID 216 (M): CB 32.311 32.311 34.126 -1.815 RESID 216 (M): H 8.376 8.376 7.288 1.088 RESID 217 (D): N 127.300 127.300 120.836 6.464 RESID 217 (D): HA 4.966 4.966 4.323 0.643 RESID 217 (D): CA 55.569 55.569 55.792 -0.223 RESID 217 (D): H 9.368 9.368 8.487 0.881 RESID 218 (E): N 114.400 114.400 125.342 -10.942 RESID 218 (E): HA 4.156 4.156 4.361 -0.205 RESID 218 (E): CA 55.850 55.850 55.629 0.221 RESID 218 (E): H 8.583 8.583 8.493 0.090 RESID 219 (Q): N 115.500 115.500 116.746 -1.246 RESID 219 (Q): HA 4.311 4.311 4.459 -0.148 RESID 219 (Q): CA 55.346 55.346 55.159 0.187 RESID 219 (Q): H 7.158 7.158 7.453 -0.295 RESID 220 (C): N 122.600 122.600 117.446 5.154 RESID 220 (C): HA 4.077 4.077 5.212 -1.135 RESID 220 (C): CA 57.529 57.529 56.563 0.966 RESID 220 (C): CB 31.972 31.972 30.028 1.944 RESID 220 (C): H 8.248 8.248 8.361 -0.114 RESID 221 (R): N 130.363 130.363 124.390 5.973 RESID 221 (R): HA 4.067 4.067 4.328 -0.261 RESID 221 (R): CA 55.016 55.016 57.534 -2.518 RESID 221 (R): H 9.145 9.145 8.513 0.632 RESID 222 (W): N 124.200 124.200 120.437 3.763 RESID 222 (W): HA 4.436 4.436 4.754 -0.318 RESID 222 (W): CA 60.080 60.080 59.265 0.815 RESID 222 (W): CB 31.194 31.194 30.587 0.607 RESID 222 (W): H 9.689 9.689 8.126 1.563 RESID 223 (C): N 116.297 116.297 111.064 5.233 RESID 223 (C): HA 5.091 5.091 4.918 0.173 RESID 223 (C): CA 59.102 59.102 56.051 3.051 RESID 223 (C): CB 32.338 32.338 27.024 5.314 RESID 223 (C): H 8.822 8.822 7.792 1.030 RESID 224 (A): N 123.112 123.112 123.534 -0.422 RESID 224 (A): HA 4.406 4.406 4.246 0.160 RESID 224 (A): CA 52.851 52.851 53.097 -0.246 RESID 224 (A): CB 17.720 17.720 17.697 0.023 RESID 224 (A): H 8.787 8.787 8.158 0.629 RESID 225 (E): N 118.300 118.300 120.747 -2.447 RESID 225 (E): HA 5.308 5.308 4.533 0.775 RESID 225 (E): CA 53.299 53.299 56.065 -2.766 RESID 225 (E): H 8.541 8.541 7.859 0.682 RESID 226 (G): N 111.995 111.995 109.667 2.328 RESID 226 (G): CA 44.403 44.403 44.574 -0.171 RESID 226 (G): H 9.837 9.837 8.597 1.240 RESID 227 (G): N 106.600 106.600 107.142 -0.542 RESID 227 (G): CA 44.971 44.971 44.161 0.810 RESID 227 (G): H 7.772 7.772 8.260 -0.488 RESID 228 (N): N 124.277 124.277 119.662 4.615 RESID 228 (N): HA 5.081 5.081 4.393 0.688 RESID 228 (N): CA 53.100 53.100 53.493 -0.393 RESID 228 (N): CB 38.084 38.084 38.684 -0.601 RESID 228 (N): H 8.876 8.876 8.549 0.327 RESID 229 (L): N 123.050 123.050 121.849 1.201 RESID 229 (L): HA 4.600 4.600 4.842 -0.242 RESID 229 (L): CA 54.362 54.362 53.128 1.234 RESID 229 (L): CB 43.500 43.500 43.826 -0.326 RESID 229 (L): H 8.901 8.901 8.040 0.861 RESID 230 (I): N 123.552 123.552 123.297 0.255 RESID 230 (I): HA 4.485 4.485 4.026 0.459 RESID 230 (I): CA 60.700 60.700 61.780 -1.080 RESID 230 (I): CB 37.399 37.399 37.999 -0.600 RESID 230 (I): H 9.406 9.406 9.233 0.173 RESID 231 (C): N 124.637 124.637 125.937 -1.300 RESID 231 (C): HA 4.875 4.875 5.478 -0.603 RESID 231 (C): CA 58.359 58.359 58.646 -0.287 RESID 231 (C): CB 29.434 29.434 29.565 -0.131 RESID 231 (C): H 8.809 8.809 8.502 0.307 RESID 232 (C): N 125.697 125.697 122.467 3.230 RESID 232 (C): HA 4.284 4.284 4.825 -0.541 RESID 232 (C): CA 61.884 61.884 57.912 3.972 RESID 232 (C): CB 31.170 31.170 29.975 1.195 RESID 232 (C): H 8.579 8.579 8.915 -0.336 RESID 233 (D): N 123.600 123.600 127.036 -3.436 RESID 233 (D): HA 4.757 4.757 4.581 0.176 RESID 233 (D): CA 56.989 56.989 54.445 2.544 RESID 233 (D): CB 41.629 41.629 39.702 1.927 RESID 233 (D): H 8.577 8.577 8.182 0.395 RESID 234 (F): N 122.100 122.100 116.976 5.124 RESID 234 (F): HA 4.526 4.526 4.629 -0.103 RESID 234 (F): CA 59.909 59.909 58.315 1.594 RESID 234 (F): CB 41.849 41.849 40.258 1.591 RESID 234 (F): H 10.432 10.432 7.377 3.055 RESID 235 (C): N 124.300 124.300 117.932 6.368 RESID 235 (C): HA 5.156 5.156 4.786 0.370 RESID 235 (C): CA 58.045 58.045 58.226 -0.181 RESID 235 (C): CB 31.407 31.407 27.734 3.673 RESID 235 (C): H 8.476 8.476 8.106 0.370 RESID 236 (H): N 112.598 112.598 119.885 -7.287 RESID 236 (H): HA 4.983 4.983 4.140 0.843 RESID 236 (H): CA 55.398 55.398 56.766 -1.368 RESID 236 (H): CB 30.257 30.257 28.231 2.026 RESID 236 (H): H 6.699 6.699 8.346 -1.647 RESID 237 (N): N 123.600 123.600 120.499 3.101 RESID 237 (N): HA 4.801 4.801 4.847 -0.046 RESID 237 (N): CA 55.616 55.616 53.207 2.409 RESID 237 (N): H 9.097 9.097 8.080 1.017 RESID 238 (A): N 122.000 122.000 124.061 -2.061 RESID 238 (A): HA 5.409 5.409 5.356 0.053 RESID 238 (A): CA 50.364 50.364 50.229 0.135 RESID 238 (A): CB 25.070 25.070 22.471 2.599 RESID 238 (A): H 9.885 9.885 8.906 0.979 RESID 239 (F): N 116.707 116.707 121.092 -4.385 RESID 239 (F): HA 6.028 6.028 5.148 0.880 RESID 239 (F): CA 56.217 56.217 56.793 -0.576 RESID 239 (F): CB 44.664 44.664 43.134 1.530 RESID 239 (F): H 9.450 9.450 9.239 0.211 RESID 240 (C): N 126.682 126.682 124.444 2.238 RESID 240 (C): HA 5.622 5.622 4.694 0.928 RESID 240 (C): CA 57.342 57.342 57.891 -0.549 RESID 240 (C): CB 32.257 32.257 29.110 3.147 RESID 240 (C): H 11.309 11.309 9.433 1.876 RESID 241 (K): N 117.865 117.865 124.111 -6.246 RESID 241 (K): HA 3.849 3.849 3.903 -0.054 RESID 241 (K): CA 60.070 60.070 60.255 -0.185 RESID 241 (K): CB 32.798 32.798 32.495 0.303 RESID 241 (K): H 8.230 8.230 8.815 -0.585 RESID 242 (K): N 117.949 117.949 118.233 -0.284 RESID 242 (K): HA 3.978 3.978 4.121 -0.143 RESID 242 (K): CA 60.370 60.370 58.976 1.394 RESID 242 (K): CB 32.316 32.316 32.026 0.290 RESID 242 (K): H 7.945 7.945 8.477 -0.532 RESID 243 (C): N 125.305 125.305 117.483 7.822 RESID 243 (C): HA 3.742 3.742 4.277 -0.535 RESID 243 (C): CA 64.827 64.827 62.934 1.893 RESID 243 (C): CB 28.241 28.241 27.106 1.135 RESID 243 (C): H 9.297 9.297 7.591 1.706 RESID 244 (I): N 119.687 119.687 121.541 -1.854 RESID 244 (I): HA 3.607 3.607 3.949 -0.342 RESID 244 (I): CA 65.950 65.950 65.642 0.308 RESID 244 (I): H 7.997 7.997 7.664 0.333 RESID 245 (L): N 120.280 120.280 120.640 -0.360 RESID 245 (L): HA 3.685 3.685 4.314 -0.629 RESID 245 (L): CA 58.235 58.235 57.451 0.784 RESID 245 (L): CB 41.958 41.958 42.192 -0.234 RESID 245 (L): H 8.810 8.810 8.747 0.063 RESID 246 (R): N 116.901 116.901 118.019 -1.118 RESID 246 (R): HA 3.817 3.817 4.135 -0.318 RESID 246 (R): CA 58.980 58.980 58.270 0.710 RESID 246 (R): CB 30.600 30.600 30.088 0.512 RESID 246 (R): H 8.086 8.086 7.637 0.449 RESID 247 (N): N 111.200 111.200 116.575 -5.375 RESID 247 (N): HA 4.603 4.603 4.521 0.082 RESID 247 (N): CA 55.808 55.808 54.768 1.040 RESID 247 (N): CB 42.484 42.484 39.086 3.398 RESID 247 (N): H 7.136 7.136 8.206 -1.070 RESID 248 (L): N 118.807 118.807 117.490 1.317 RESID 248 (L): HA 4.814 4.814 4.418 0.396 RESID 248 (L): CA 55.189 55.189 55.171 0.018 RESID 248 (L): CB 43.698 43.698 43.614 0.084 RESID 248 (L): H 8.515 8.515 7.968 0.547 RESID 249 (G): N 108.000 108.000 106.335 1.665 RESID 249 (G): CA 44.628 44.628 44.548 0.080 RESID 249 (G): H 7.955 7.955 7.723 0.232 RESID 250 (R): N 117.797 117.797 121.120 -3.323 RESID 250 (R): HA 3.843 3.843 4.316 -0.473 RESID 250 (R): CA 58.682 58.682 58.141 0.541 RESID 250 (R): CB 29.860 29.860 30.170 -0.310 RESID 250 (R): H 8.559 8.559 8.705 -0.146 RESID 251 (K): N 120.900 120.900 119.619 1.281 RESID 251 (K): HA 4.156 4.156 4.084 0.072 RESID 251 (K): CA 59.156 59.156 59.299 -0.143 RESID 251 (K): CB 31.360 31.360 31.727 -0.367 RESID 251 (K): H 8.655 8.655 8.514 0.141 RESID 252 (E): N 122.000 122.000 118.807 3.193 RESID 252 (E): HA 4.351 4.351 4.117 0.234 RESID 252 (E): CA 58.582 58.582 59.406 -0.824 RESID 252 (E): CB 28.400 28.400 29.357 -0.957 RESID 252 (E): H 7.705 7.705 8.323 -0.618 RESID 253 (L): N 117.400 117.400 121.092 -3.692 RESID 253 (L): HA 3.917 3.917 3.807 0.110 RESID 253 (L): CA 57.998 57.998 58.097 -0.099 RESID 253 (L): CB 41.482 41.482 41.833 -0.351 RESID 253 (L): H 7.285 7.285 7.600 -0.315 RESID 254 (S): N 112.100 112.100 114.295 -2.195 RESID 254 (S): HA 4.107 4.107 4.084 0.023 RESID 254 (S): CA 61.603 61.603 61.675 -0.072 RESID 254 (S): CB 62.622 62.622 62.999 -0.377 RESID 254 (S): H 8.326 8.326 8.012 0.314 RESID 255 (T): N 118.151 118.151 118.632 -0.481 RESID 255 (T): HA 4.026 4.026 4.045 -0.019 RESID 255 (T): CA 66.261 66.261 67.035 -0.774 RESID 255 (T): CB 68.735 68.735 68.845 -0.110 RESID 255 (T): H 7.972 7.972 7.658 0.314 RESID 256 (I): N 120.100 120.100 122.764 -2.664 RESID 256 (I): HA 3.463 3.463 3.783 -0.320 RESID 256 (I): CA 64.774 64.774 64.825 -0.051 RESID 256 (I): CB 37.741 37.741 37.482 0.259 RESID 256 (I): H 7.868 7.868 8.475 -0.607 RESID 257 (M): N 114.876 114.876 117.150 -2.274 RESID 257 (M): HA 4.211 4.211 4.063 0.148 RESID 257 (M): CA 55.691 55.691 58.441 -2.750 RESID 257 (M): CB 32.000 32.000 32.979 -0.979 RESID 257 (M): H 7.606 7.606 7.369 0.237 RESID 258 (D): N 119.976 119.976 118.655 1.321 RESID 258 (D): HA 4.538 4.538 4.815 -0.277 RESID 258 (D): CA 54.912 54.912 54.076 0.836 RESID 258 (D): CB 41.500 41.500 40.317 1.183 RESID 258 (D): H 7.444 7.444 7.616 -0.172 RESID 259 (E): N 124.388 124.388 120.364 4.024 RESID 259 (E): HA 4.287 4.287 4.550 -0.263 RESID 259 (E): CA 57.571 57.571 55.793 1.778 RESID 259 (E): CB 29.542 29.542 30.156 -0.614 RESID 259 (E): H 8.559 8.559 8.159 0.400 RESID 260 (N): N 117.201 117.201 116.898 0.303 RESID 260 (N): HA 4.742 4.742 4.418 0.324 RESID 260 (N): CA 53.743 53.743 53.987 -0.244 RESID 260 (N): CB 38.918 38.918 37.510 1.408 RESID 260 (N): H 8.673 8.673 8.674 -0.001 RESID 261 (N): N 117.900 117.900 112.786 5.114 RESID 261 (N): HA 4.985 4.985 4.309 0.676 RESID 261 (N): CA 52.302 52.302 54.675 -2.373 RESID 261 (N): CB 40.614 40.614 37.538 3.076 RESID 261 (N): H 7.956 7.956 8.737 -0.781 RESID 262 (Q): N 121.500 121.500 115.286 6.214 RESID 262 (Q): HA 4.608 4.608 4.059 0.549 RESID 262 (Q): CA 55.776 55.776 54.889 0.887 RESID 262 (Q): CB 30.558 30.558 29.840 0.719 RESID 262 (Q): H 8.493 8.493 7.708 0.785 RESID 263 (W): N 128.056 128.056 123.652 4.404 RESID 263 (W): HA 4.971 4.971 4.979 -0.008 RESID 263 (W): CA 58.097 58.097 57.473 0.624 RESID 263 (W): CB 30.493 30.493 30.274 0.219 RESID 263 (W): H 10.497 10.497 7.920 2.577 RESID 264 (Y): N 126.600 126.600 124.868 1.732 RESID 264 (Y): HA 4.402 4.402 4.413 -0.011 RESID 264 (Y): CA 56.671 56.671 58.602 -1.931 RESID 264 (Y): CB 39.008 39.008 40.561 -1.553 RESID 264 (Y): H 7.545 7.545 8.140 -0.595 RESID 265 (C): N 124.622 124.622 114.391 10.231 RESID 265 (C): H 8.586 8.586 8.084 0.502 RESID 266 (Y): HA 4.192 4.192 4.797 -0.605 RESID 266 (Y): CA 57.715 57.715 56.595 1.120 RESID 266 (Y): CB 37.920 37.920 36.576 1.344 RESID 267 (I): N 119.504 119.504 119.740 -0.236 RESID 267 (I): HA 3.950 3.950 4.711 -0.761 RESID 267 (I): CA 61.249 61.249 60.973 0.276 RESID 267 (I): CB 35.533 35.533 38.555 -3.022 RESID 267 (I): H 9.160 9.160 7.484 1.676 RESID 268 (C): N 124.100 124.100 118.371 5.729 RESID 268 (C): HA 3.814 3.814 4.174 -0.360 RESID 268 (C): CA 65.300 65.300 61.669 3.631 RESID 268 (C): CB 29.721 29.721 27.091 2.630 RESID 268 (C): H 7.818 7.818 8.247 -0.429 RESID 269 (H): N 117.127 117.127 111.127 6.000 RESID 269 (H): HA 5.129 5.129 4.660 0.469 RESID 269 (H): CA 52.161 52.161 53.054 -0.893 RESID 269 (H): CB 31.192 31.192 28.795 2.397 RESID 269 (H): H 8.953 8.953 7.794 1.159 RESID 270 (P): HA 4.942 4.942 4.464 0.478 RESID 270 (P): CA 63.308 63.308 63.561 -0.253 RESID 270 (P): CB 32.642 32.642 31.391 1.251 RESID 271 (E): N 123.504 123.504 122.723 0.781 RESID 271 (E): HA 4.020 4.020 4.297 -0.277 RESID 271 (E): CA 61.869 61.869 58.527 3.342 RESID 271 (E): CB 27.051 27.051 28.807 -1.756 RESID 271 (E): H 8.402 8.402 8.101 0.301 RESID 272 (P): HA 4.542 4.542 4.531 0.011 RESID 272 (P): CA 65.359 65.359 63.803 1.556 RESID 272 (P): CB 32.142 32.142 31.549 0.592 RESID 273 (L): N 112.296 112.296 114.205 -1.909 RESID 273 (L): HA 4.474 4.474 4.911 -0.437 RESID 273 (L): CB 41.542 41.542 41.272 0.270 RESID 273 (L): H 8.090 8.090 7.470 0.620 RESID 274 (L): N 121.388 121.388 122.759 -1.371 RESID 274 (L): HA 4.027 4.027 3.910 0.117 RESID 274 (L): CA 59.301 59.301 59.121 0.180 RESID 274 (L): CB 42.100 42.100 41.737 0.363 RESID 274 (L): H 7.823 7.823 7.887 -0.064 RESID 275 (D): N 118.600 118.600 118.871 -0.271 RESID 275 (D): HA 4.541 4.541 4.346 0.195 RESID 275 (D): CA 57.703 57.703 57.459 0.243 RESID 275 (D): CB 39.443 39.443 40.193 -0.750 RESID 275 (D): H 8.694 8.694 8.433 0.261 RESID 276 (L): N 123.192 123.192 120.922 2.270 RESID 276 (L): HA 4.392 4.392 3.948 0.444 RESID 276 (L): CA 57.971 57.971 58.146 -0.175 RESID 276 (L): CB 42.542 42.542 42.049 0.493 RESID 276 (L): H 8.013 8.013 7.412 0.601 RESID 277 (V): N 126.898 126.898 118.365 8.533 RESID 277 (V): HA 3.855 3.855 3.535 0.320 RESID 277 (V): CA 66.663 66.663 66.997 -0.334 RESID 277 (V): CB 32.058 32.058 31.467 0.591 RESID 277 (V): H 8.781 8.781 7.786 0.995 RESID 278 (T): N 117.500 117.500 116.298 1.202 RESID 278 (T): HA 4.030 4.030 3.876 0.154 RESID 278 (T): CA 66.589 66.589 66.943 -0.354 RESID 278 (T): CB 68.410 68.410 68.528 -0.117 RESID 278 (T): H 8.722 8.722 7.922 0.800 RESID 279 (A): N 124.700 124.700 124.088 0.612 RESID 279 (A): HA 4.261 4.261 4.065 0.196 RESID 279 (A): CA 55.296 55.296 55.010 0.287 RESID 279 (A): CB 17.949 17.949 18.026 -0.077 RESID 279 (A): H 8.239 8.239 8.079 0.160 RESID 280 (C): N 119.276 119.276 117.433 1.843 RESID 280 (C): HA 4.114 4.114 3.852 0.262 RESID 280 (C): CA 62.103 62.103 64.067 -1.964 RESID 280 (C): CB 26.496 26.496 27.895 -1.399 RESID 280 (C): H 8.128 8.128 7.787 0.341 RESID 281 (N): N 118.000 118.000 118.103 -0.103 RESID 281 (N): HA 4.560 4.560 4.535 0.025 RESID 281 (N): CA 56.139 56.139 56.646 -0.507 RESID 281 (N): CB 36.965 36.965 37.952 -0.987 RESID 281 (N): H 8.725 8.725 8.011 0.714 RESID 282 (S): N 116.601 116.601 116.412 0.189 RESID 282 (S): HA 4.363 4.363 4.159 0.204 RESID 282 (S): CA 61.899 61.899 61.347 0.552 RESID 282 (S): CB 62.630 62.630 62.891 -0.261 RESID 282 (S): H 8.542 8.542 7.751 0.791 RESID 283 (V): N 123.272 123.272 121.817 1.455 RESID 283 (V): HA 3.677 3.677 3.571 0.106 RESID 283 (V): CA 66.508 66.508 66.200 0.308 RESID 283 (V): CB 31.218 31.218 31.155 0.063 RESID 283 (V): H 7.990 7.990 8.134 -0.144 RESID 284 (F): N 118.594 118.594 119.243 -0.649 RESID 284 (F): HA 4.013 4.013 4.306 -0.293 RESID 284 (F): CA 63.500 63.500 61.383 2.117 RESID 284 (F): CB 38.996 38.996 38.373 0.623 RESID 284 (F): H 8.190 8.190 8.204 -0.014 RESID 285 (E): N 120.905 120.905 120.175 0.730 RESID 285 (E): HA 4.205 4.205 4.028 0.177 RESID 285 (E): CA 59.214 59.214 59.892 -0.679 RESID 285 (E): CB 29.500 29.500 29.424 0.076 RESID 285 (E): H 8.699 8.699 8.851 -0.152 RESID 286 (N): N 117.997 117.997 118.463 -0.466 RESID 286 (N): HA 4.595 4.595 4.653 -0.058 RESID 286 (N): CA 55.615 55.615 55.830 -0.215 RESID 286 (N): CB 38.852 38.852 38.527 0.325 RESID 286 (N): H 8.082 8.082 8.242 -0.160 RESID 287 (L): N 120.800 120.800 122.267 -1.467 RESID 287 (L): HA 4.117 4.117 4.336 -0.219 RESID 287 (L): CA 57.798 57.798 58.476 -0.678 RESID 287 (L): H 7.904 7.904 8.584 -0.680 RESID 288 (E): N 118.200 118.200 119.250 -1.050 RESID 288 (E): HA 4.079 4.079 3.898 0.181 RESID 288 (E): CA 58.997 58.997 60.110 -1.113 RESID 288 (E): CB 29.242 29.242 29.434 -0.192 RESID 288 (E): H 8.157 8.157 8.402 -0.245 RESID 289 (Q): N 117.400 117.400 118.655 -1.255 RESID 289 (Q): HA 4.174 4.174 4.121 0.053 RESID 289 (Q): CA 57.989 57.989 58.447 -0.458 RESID 289 (Q): CB 28.080 28.080 28.441 -0.361 RESID 289 (Q): H 7.869 7.869 7.772 0.097 RESID 290 (L): N 121.000 121.000 121.655 -0.655 RESID 290 (L): HA 4.173 4.173 3.800 0.373 RESID 290 (L): CA 57.138 57.138 57.748 -0.610 RESID 290 (L): CB 42.000 42.000 41.738 0.262 RESID 290 (L): H 7.968 7.968 7.795 0.173 RESID 291 (L): N 118.900 118.900 119.734 -0.834 RESID 291 (L): HA 4.241 4.241 4.058 0.183 RESID 291 (L): CA 56.360 56.360 57.520 -1.159 RESID 291 (L): CB 41.472 41.472 42.430 -0.958 RESID 291 (L): H 8.154 8.154 7.971 0.183 RESID 292 (Q): N 117.993 117.993 115.540 2.453 RESID 292 (Q): HA 4.272 4.272 4.403 -0.131 RESID 292 (Q): CA 56.632 56.632 54.760 1.872 RESID 292 (Q): CB 28.584 28.584 29.079 -0.496 RESID 292 (Q): H 7.896 7.896 7.595 0.301 RESID 293 (Q): N 118.889 118.889 119.737 -0.848 RESID 293 (Q): HA 4.269 4.269 4.421 -0.152 RESID 293 (Q): CA 56.454 56.454 55.560 0.894 RESID 293 (Q): CB 29.069 29.069 29.756 -0.687 RESID 293 (Q): H 8.091 8.091 7.402 0.689 RESID 294 (N): N 118.604 118.604 122.625 -4.021 RESID 294 (N): HA 4.759 4.759 4.864 -0.105 RESID 294 (N): CA 53.221 53.221 52.596 0.625 RESID 294 (N): CB 38.733 38.733 40.035 -1.302 RESID 294 (N): H 8.273 8.273 8.493 -0.220 RESID 295 (K): N 121.685 121.685 120.361 1.324 RESID 295 (K): HA 4.360 4.360 4.871 -0.511 RESID 295 (K): CA 56.173 56.173 55.690 0.483 RESID 295 (K): CB 32.535 32.535 34.508 -1.973 RESID 295 (K): H 8.089 8.089 8.361 -0.272 N HA C CA CB H RESID 157 (M): ----- -0.201 ----- 0.878 ----- ----- RESID 158 (A): 1.298 -0.274 ----- 0.544 -0.429 -0.082 RESID 159 (D): -2.811 -0.118 ----- -0.131 -1.114 -0.345 RESID 160 (K): 1.840 -0.181 ----- ----- ----- 0.455 RESID 161 (R): 0.653 -0.304 ----- ----- ----- -0.666 RESID 162 (G): 0.328 ----- ----- 0.430 ----- 0.196 RESID 163 (D): 0.648 -0.104 ----- 0.080 ----- 0.478 RESID 164 (G): -0.798 ----- ----- 0.248 ----- -0.285 RESID 165 (L): -1.412 -0.393 ----- 0.472 -1.442 0.311 RESID 166 (H): -3.143 -0.121 ----- 0.559 -0.507 -0.417 RESID 167 (G): -0.847 ----- ----- 0.622 ----- -0.042 RESID 168 (I): -0.495 0.098 ----- 0.249 -2.440 -0.307 RESID 169 (V): 2.830 0.249 ----- -1.051 2.547 0.644 RESID 170 (S): -1.155 0.386 ----- -0.037 -0.481 0.531 RESID 171 (C): 1.043 0.042 ----- -0.583 2.498 0.373 RESID 172 (T): 4.035 0.282 ----- 0.193 0.653 0.548 RESID 173 (A): 9.518 0.467 ----- 0.395 3.326 1.927 RESID 174 (C): 0.695 0.366 ----- -0.530 4.516 0.940 RESID 175 (G): 3.234 ----- ----- 0.631 ----- -0.102 RESID 176 (Q): 3.892 -0.083 ----- 1.749 -2.824 0.835 RESID 177 (Q): 0.221 0.269 ----- -0.322 -0.797 0.187 RESID 178 (V): -2.335 0.522 ----- -1.145 ----- 0.783 RESID 179 (N): -1.844 0.435 ----- -1.854 -0.110 0.405 RESID 181 (F): ----- 0.045 ----- -1.624 0.497 ----- RESID 182 (Q): -6.628 -0.147 ----- -0.602 -0.928 -0.493 RESID 183 (K): -2.186 -0.603 ----- 1.720 -0.147 -0.071 RESID 184 (D): -2.612 -0.309 ----- 0.052 -1.263 0.160 RESID 185 (S): -1.682 -0.007 ----- 1.567 1.331 -0.354 RESID 186 (I): -2.950 -0.183 ----- -1.026 0.974 -0.454 RESID 187 (Y): -1.471 -0.622 ----- 1.376 2.819 1.080 RESID 188 (R): -4.334 -0.173 ----- -1.596 1.176 -0.161 RESID 189 (H): -1.141 -0.309 ----- -0.089 1.418 0.728 RESID 190 (P): ----- -0.343 ----- 0.304 0.370 ----- RESID 191 (S): -3.522 0.599 ----- -1.464 1.782 0.496 RESID 192 (L): 6.896 -0.805 ----- 1.824 1.513 1.634 RESID 193 (Q): -10.414 -0.174 ----- 0.124 -1.538 0.611 RESID 194 (V): -12.228 0.056 ----- -1.012 ----- -1.596 RESID 195 (L): 1.104 0.032 ----- 3.676 0.839 0.629 RESID 196 (I): 6.927 1.498 ----- 1.018 1.360 1.947 RESID 197 (C): 6.806 -0.008 ----- 0.725 1.874 1.608 RESID 198 (K): -4.075 -0.158 ----- -0.481 0.415 -0.444 RESID 199 (N): 1.638 -0.095 ----- 0.846 0.181 -0.225 RESID 200 (C): 8.133 0.171 ----- 2.408 1.983 1.313 RESID 201 (F): 1.629 -0.265 ----- 1.754 0.602 0.923 RESID 202 (K): -2.911 -0.172 ----- -1.212 -0.763 0.485 RESID 203 (Y): -0.090 0.171 ----- -0.527 -0.237 0.368 RESID 204 (Y): 3.772 -1.182 ----- 3.019 0.896 1.246 RESID 205 (M): -4.116 0.139 ----- -4.543 -2.879 -0.702 RESID 206 (S): 3.438 -0.452 ----- 2.400 -1.697 -0.662 RESID 207 (D): -3.946 -0.211 ----- -0.639 0.429 -1.010 RESID 208 (D): -3.180 -0.578 ----- 0.439 -1.496 -0.062 RESID 209 (I): 3.671 -0.325 ----- 2.123 1.437 -0.336 RESID 210 (S): 2.759 -0.195 ----- 0.729 2.872 0.152 RESID 211 (R): -4.387 1.043 ----- -2.452 3.828 0.902 RESID 212 (D): 5.656 0.332 ----- -3.614 1.349 0.412 RESID 213 (S): -0.977 -0.061 ----- -0.151 -0.631 0.401 RESID 214 (D): 1.597 -0.006 ----- 1.265 0.975 0.262 RESID 215 (G): -0.022 ----- ----- -0.519 ----- 0.391 RESID 216 (M): 8.374 0.938 ----- -0.035 -1.815 1.088 RESID 217 (D): 6.464 0.643 ----- -0.223 ----- 0.881 RESID 218 (E): -10.942 -0.205 ----- 0.221 ----- 0.090 RESID 219 (Q): -1.246 -0.148 ----- 0.187 ----- -0.295 RESID 220 (C): 5.154 -1.135 ----- 0.966 1.944 -0.114 RESID 221 (R): 5.973 -0.261 ----- -2.518 ----- 0.632 RESID 222 (W): 3.763 -0.318 ----- 0.815 0.607 1.563 RESID 223 (C): 5.233 0.173 ----- 3.051 5.314 1.030 RESID 224 (A): -0.422 0.160 ----- -0.246 0.023 0.629 RESID 225 (E): -2.447 0.775 ----- -2.766 ----- 0.682 RESID 226 (G): 2.328 ----- ----- -0.171 ----- 1.240 RESID 227 (G): -0.542 ----- ----- 0.810 ----- -0.488 RESID 228 (N): 4.615 0.688 ----- -0.393 -0.601 0.327 RESID 229 (L): 1.201 -0.242 ----- 1.234 -0.326 0.861 RESID 230 (I): 0.255 0.459 ----- -1.080 -0.600 0.173 RESID 231 (C): -1.300 -0.603 ----- -0.287 -0.131 0.307 RESID 232 (C): 3.230 -0.541 ----- 3.972 1.195 -0.336 RESID 233 (D): -3.436 0.176 ----- 2.544 1.927 0.395 RESID 234 (F): 5.124 -0.103 ----- 1.594 1.591 3.055 RESID 235 (C): 6.368 0.370 ----- -0.181 3.673 0.370 RESID 236 (H): -7.287 0.843 ----- -1.368 2.026 -1.647 RESID 237 (N): 3.101 -0.046 ----- 2.409 ----- 1.017 RESID 238 (A): -2.061 0.053 ----- 0.135 2.599 0.979 RESID 239 (F): -4.385 0.880 ----- -0.576 1.530 0.211 RESID 240 (C): 2.238 0.928 ----- -0.549 3.147 1.876 RESID 241 (K): -6.246 -0.054 ----- -0.185 0.303 -0.585 RESID 242 (K): -0.284 -0.143 ----- 1.394 0.290 -0.532 RESID 243 (C): 7.822 -0.535 ----- 1.893 1.135 1.706 RESID 244 (I): -1.854 -0.342 ----- 0.308 ----- 0.333 RESID 245 (L): -0.360 -0.629 ----- 0.784 -0.234 0.063 RESID 246 (R): -1.118 -0.318 ----- 0.710 0.512 0.449 RESID 247 (N): -5.375 0.082 ----- 1.040 3.398 -1.070 RESID 248 (L): 1.317 0.396 ----- 0.018 0.084 0.547 RESID 249 (G): 1.665 ----- ----- 0.080 ----- 0.232 RESID 250 (R): -3.323 -0.473 ----- 0.541 -0.310 -0.146 RESID 251 (K): 1.281 0.072 ----- -0.143 -0.367 0.141 RESID 252 (E): 3.193 0.234 ----- -0.824 -0.957 -0.618 RESID 253 (L): -3.692 0.110 ----- -0.099 -0.351 -0.315 RESID 254 (S): -2.195 0.023 ----- -0.072 -0.377 0.314 RESID 255 (T): -0.481 -0.019 ----- -0.774 -0.110 0.314 RESID 256 (I): -2.664 -0.320 ----- -0.051 0.259 -0.607 RESID 257 (M): -2.274 0.148 ----- -2.750 -0.979 0.237 RESID 258 (D): 1.321 -0.277 ----- 0.836 1.183 -0.172 RESID 259 (E): 4.024 -0.263 ----- 1.778 -0.614 0.400 RESID 260 (N): 0.303 0.324 ----- -0.244 1.408 -0.001 RESID 261 (N): 5.114 0.676 ----- -2.373 3.076 -0.781 RESID 262 (Q): 6.214 0.549 ----- 0.887 0.719 0.785 RESID 263 (W): 4.404 -0.008 ----- 0.624 0.219 2.577 RESID 264 (Y): 1.732 -0.011 ----- -1.931 -1.553 -0.595 RESID 265 (C): 10.231 ----- ----- ----- ----- 0.502 RESID 266 (Y): ----- -0.605 ----- 1.120 1.344 ----- RESID 267 (I): -0.236 -0.761 ----- 0.276 -3.022 1.676 RESID 268 (C): 5.729 -0.360 ----- 3.631 2.630 -0.429 RESID 269 (H): 6.000 0.469 ----- -0.893 2.397 1.159 RESID 270 (P): ----- 0.478 ----- -0.253 1.251 ----- RESID 271 (E): 0.781 -0.277 ----- 3.342 -1.756 0.301 RESID 272 (P): ----- 0.011 ----- 1.556 0.592 ----- RESID 273 (L): -1.909 -0.437 ----- ----- 0.270 0.620 RESID 274 (L): -1.371 0.117 ----- 0.180 0.363 -0.064 RESID 275 (D): -0.271 0.195 ----- 0.243 -0.750 0.261 RESID 276 (L): 2.270 0.444 ----- -0.175 0.493 0.601 RESID 277 (V): 8.533 0.320 ----- -0.334 0.591 0.995 RESID 278 (T): 1.202 0.154 ----- -0.354 -0.117 0.800 RESID 279 (A): 0.612 0.196 ----- 0.287 -0.077 0.160 RESID 280 (C): 1.843 0.262 ----- -1.964 -1.399 0.341 RESID 281 (N): -0.103 0.025 ----- -0.507 -0.987 0.714 RESID 282 (S): 0.189 0.204 ----- 0.552 -0.261 0.791 RESID 283 (V): 1.455 0.106 ----- 0.308 0.063 -0.144 RESID 284 (F): -0.649 -0.293 ----- 2.117 0.623 -0.014 RESID 285 (E): 0.730 0.177 ----- -0.679 0.076 -0.152 RESID 286 (N): -0.466 -0.058 ----- -0.215 0.325 -0.160 RESID 287 (L): -1.467 -0.219 ----- -0.678 ----- -0.680 RESID 288 (E): -1.050 0.181 ----- -1.113 -0.192 -0.245 RESID 289 (Q): -1.255 0.053 ----- -0.458 -0.361 0.097 RESID 290 (L): -0.655 0.373 ----- -0.610 0.262 0.173 RESID 291 (L): -0.834 0.183 ----- -1.159 -0.958 0.183 RESID 292 (Q): 2.453 -0.131 ----- 1.872 -0.496 0.301 RESID 293 (Q): -0.848 -0.152 ----- 0.894 -0.687 0.689 RESID 294 (N): -4.021 -0.105 ----- 0.625 -1.302 -0.220 RESID 295 (K): 1.324 -0.511 ----- 0.483 -1.973 -0.272 DATA CS_STAT_INFO N RMS: 3.961 ppm Count: 132 Average Difference: -0.475 +/- 3.948 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 146 Average Difference: -0.029 +/- 0.418 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: 1.395 ppm Count: 135 Average Difference: -0.182 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 116 Average Difference: -0.422 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.798 ppm Count: 132 Average Difference: -0.309 +/- 0.739 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.900 -0.513 RESID 156 (A): CA 52.445 52.445 52.163 0.282 RESID 156 (A): CB 19.256 19.256 20.175 -0.919 RESID 157 (M): HA 4.476 4.476 4.740 -0.264 RESID 157 (M): CA 55.401 55.401 55.006 0.395 RESID 158 (A): N 124.828 124.828 123.105 1.723 RESID 158 (A): HA 4.314 4.314 4.659 -0.345 RESID 158 (A): CA 52.511 52.511 52.116 0.395 RESID 158 (A): CB 19.001 19.001 19.938 -0.937 RESID 158 (A): H 8.382 8.382 8.339 0.043 RESID 159 (D): N 119.418 119.418 120.700 -1.282 RESID 159 (D): HA 4.590 4.590 4.669 -0.079 RESID 159 (D): CA 54.136 54.136 54.697 -0.560 RESID 159 (D): CB 41.015 41.015 41.775 -0.760 RESID 159 (D): H 8.312 8.312 8.593 -0.281 RESID 160 (K): N 121.604 121.604 120.786 0.818 RESID 160 (K): HA 4.343 4.343 4.504 -0.161 RESID 160 (K): H 8.274 8.274 8.173 0.101 RESID 161 (R): N 121.611 121.611 124.474 -2.863 RESID 161 (R): HA 4.327 4.327 4.440 -0.113 RESID 161 (R): H 8.430 8.430 8.958 -0.528 RESID 162 (G): N 109.606 109.606 109.865 -0.259 RESID 162 (G): CA 45.047 45.047 44.708 0.339 RESID 162 (G): H 8.473 8.473 8.367 0.106 RESID 163 (D): N 120.187 120.187 118.976 1.211 RESID 163 (D): HA 4.649 4.649 4.768 -0.119 RESID 163 (D): CA 54.151 54.151 53.431 0.720 RESID 163 (D): H 8.296 8.296 7.885 0.411 RESID 164 (G): N 108.816 108.816 110.022 -1.206 RESID 164 (G): CA 45.367 45.367 45.384 -0.017 RESID 164 (G): H 8.458 8.458 8.511 -0.053 RESID 165 (L): N 121.195 121.195 121.019 0.176 RESID 165 (L): HA 4.316 4.316 4.747 -0.431 RESID 165 (L): CA 55.000 55.000 54.021 0.979 RESID 165 (L): CB 41.932 41.932 44.477 -2.546 RESID 165 (L): H 8.137 8.137 7.918 0.219 RESID 166 (H): N 119.387 119.387 118.097 1.290 RESID 166 (H): HA 4.655 4.655 4.724 -0.069 RESID 166 (H): CA 56.269 56.269 55.785 0.484 RESID 166 (H): CB 30.697 30.697 31.058 -0.361 RESID 166 (H): H 8.270 8.270 8.682 -0.412 RESID 167 (G): N 109.899 109.899 113.570 -3.671 RESID 167 (G): CA 45.105 45.105 44.877 0.228 RESID 167 (G): H 8.276 8.276 8.563 -0.287 RESID 168 (I): N 119.597 119.597 121.645 -2.048 RESID 168 (I): HA 4.323 4.323 4.335 -0.012 RESID 168 (I): CA 60.600 60.600 59.923 0.677 RESID 168 (I): CB 38.950 38.950 41.220 -2.270 RESID 168 (I): H 7.962 7.962 8.122 -0.160 RESID 169 (V): N 127.578 127.578 125.624 1.954 RESID 169 (V): HA 4.280 4.280 3.977 0.303 RESID 169 (V): CA 61.317 61.317 62.651 -1.334 RESID 169 (V): CB 33.402 33.402 30.831 2.571 RESID 169 (V): H 9.011 9.011 8.490 0.521 RESID 170 (S): N 118.596 118.596 120.337 -1.741 RESID 170 (S): HA 5.140 5.140 4.769 0.371 RESID 170 (S): CA 55.985 55.985 56.430 -0.445 RESID 170 (S): CB 65.261 65.261 65.670 -0.409 RESID 170 (S): H 8.242 8.242 7.697 0.545 RESID 171 (C): N 123.783 123.783 122.742 1.041 RESID 171 (C): HA 4.181 4.181 4.147 0.034 RESID 171 (C): CA 59.844 59.844 60.480 -0.636 RESID 171 (C): CB 31.373 31.373 28.865 2.508 RESID 171 (C): H 8.894 8.894 8.491 0.403 RESID 172 (T): N 121.703 121.703 117.711 3.992 RESID 172 (T): HA 4.386 4.386 4.094 0.292 RESID 172 (T): CA 64.667 64.667 64.650 0.017 RESID 172 (T): CB 69.498 69.498 68.827 0.671 RESID 172 (T): H 8.788 8.788 8.214 0.574 RESID 173 (A): N 131.364 131.364 121.737 9.627 RESID 173 (A): HA 4.496 4.496 4.131 0.365 RESID 173 (A): CA 54.025 54.025 53.681 0.344 RESID 173 (A): CB 22.182 22.182 18.712 3.470 RESID 173 (A): H 9.680 9.680 7.884 1.796 RESID 174 (C): N 115.498 115.498 114.818 0.680 RESID 174 (C): HA 4.968 4.968 4.441 0.527 RESID 174 (C): CA 58.094 58.094 59.387 -1.293 RESID 174 (C): CB 33.244 33.244 29.155 4.089 RESID 174 (C): H 8.470 8.470 7.551 0.919 RESID 175 (G): N 112.464 112.464 108.638 3.826 RESID 175 (G): CA 45.706 45.706 45.112 0.594 RESID 175 (G): H 7.884 7.884 7.910 -0.026 RESID 176 (Q): N 121.784 121.784 118.195 3.589 RESID 176 (Q): HA 4.376 4.376 4.461 -0.085 RESID 176 (Q): CA 56.291 56.291 54.403 1.888 RESID 176 (Q): CB 29.341 29.341 31.992 -2.651 RESID 176 (Q): H 8.723 8.723 7.864 0.859 RESID 177 (Q): N 122.900 122.900 122.993 -0.093 RESID 177 (Q): HA 4.530 4.530 4.236 0.294 RESID 177 (Q): CA 56.550 56.550 56.732 -0.182 RESID 177 (Q): CB 28.460 28.460 29.164 -0.704 RESID 177 (Q): H 8.721 8.721 8.512 0.209 RESID 178 (V): N 121.000 121.000 124.122 -3.122 RESID 178 (V): HA 4.524 4.524 4.043 0.481 RESID 178 (V): CA 59.877 59.877 61.051 -1.174 RESID 178 (V): H 8.689 8.689 7.862 0.827 RESID 179 (N): N 121.392 121.392 123.960 -2.568 RESID 179 (N): HA 4.876 4.876 4.370 0.505 RESID 179 (N): CA 52.149 52.149 54.691 -2.542 RESID 179 (N): CB 37.977 37.977 38.704 -0.727 RESID 179 (N): H 8.635 8.635 8.225 0.410 RESID 181 (F): HA 4.460 4.460 4.082 0.378 RESID 181 (F): CA 56.998 56.998 58.769 -1.771 RESID 181 (F): CB 38.393 38.393 37.707 0.686 RESID 182 (Q): N 119.300 119.300 119.419 -0.119 RESID 182 (Q): HA 4.518 4.518 4.393 0.125 RESID 182 (Q): CA 54.342 54.342 56.328 -1.986 RESID 182 (Q): CB 30.350 30.350 30.335 0.015 RESID 182 (Q): H 7.494 7.494 7.709 -0.215 RESID 183 (K): N 124.516 124.516 126.183 -1.667 RESID 183 (K): HA 3.922 3.922 4.512 -0.590 RESID 183 (K): CA 58.312 58.312 56.701 1.611 RESID 183 (K): CB 32.286 32.286 32.187 0.099 RESID 183 (K): H 8.779 8.779 8.622 0.157 RESID 184 (D): N 116.500 116.500 118.636 -2.136 RESID 184 (D): HA 4.459 4.459 4.802 -0.343 RESID 184 (D): CA 54.536 54.536 54.579 -0.043 RESID 184 (D): CB 39.971 39.971 40.907 -0.936 RESID 184 (D): H 8.556 8.556 8.184 0.372 RESID 185 (S): N 111.505 111.505 115.061 -3.556 RESID 185 (S): HA 4.695 4.695 4.751 -0.056 RESID 185 (S): CA 59.747 59.747 58.687 1.060 RESID 185 (S): CB 65.198 65.198 64.203 0.995 RESID 185 (S): H 7.933 7.933 8.681 -0.748 RESID 186 (I): N 113.394 113.394 116.563 -3.169 RESID 186 (I): HA 4.886 4.886 5.075 -0.189 RESID 186 (I): CA 59.579 59.579 60.278 -0.699 RESID 186 (I): CB 41.812 41.812 41.030 0.782 RESID 186 (I): H 7.105 7.105 7.616 -0.511 RESID 187 (Y): N 119.098 119.098 121.000 -1.902 RESID 187 (Y): HA 4.523 4.523 5.135 -0.612 RESID 187 (Y): CA 57.260 57.260 56.173 1.087 RESID 187 (Y): CB 43.440 43.440 40.669 2.771 RESID 187 (Y): H 8.954 8.954 7.911 1.043 RESID 188 (R): N 118.502 118.502 122.738 -4.236 RESID 188 (R): HA 4.637 4.637 4.832 -0.195 RESID 188 (R): CA 54.752 54.752 56.331 -1.579 RESID 188 (R): CB 31.251 31.251 30.087 1.165 RESID 188 (R): H 8.412 8.412 8.568 -0.156 RESID 189 (H): N 126.596 126.596 127.805 -1.209 RESID 189 (H): HA 4.592 4.592 4.933 -0.341 RESID 189 (H): CA 55.721 55.721 55.934 -0.213 RESID 189 (H): CB 32.472 32.472 31.199 1.273 RESID 189 (H): H 9.813 9.813 9.104 0.709 RESID 190 (P): HA 4.298 4.298 4.593 -0.295 RESID 190 (P): CA 65.276 65.276 64.912 0.364 RESID 190 (P): CB 32.851 32.851 32.068 0.784 RESID 191 (S): N 110.003 110.003 113.819 -3.816 RESID 191 (S): HA 4.918 4.918 4.314 0.604 RESID 191 (S): CA 59.031 59.031 61.521 -2.490 RESID 191 (S): CB 65.104 65.104 63.268 1.836 RESID 191 (S): H 8.934 8.934 8.651 0.283 RESID 192 (L): N 120.959 120.959 114.248 6.711 RESID 192 (L): HA 4.129 4.129 4.921 -0.792 RESID 192 (L): CA 55.146 55.146 53.272 1.874 RESID 192 (L): CB 43.996 43.996 42.383 1.613 RESID 192 (L): H 8.649 8.649 7.023 1.626 RESID 193 (Q): N 108.600 108.600 119.148 -10.548 RESID 193 (Q): HA 3.905 3.905 4.093 -0.188 RESID 193 (Q): CA 56.814 56.814 56.691 0.123 RESID 193 (Q): CB 25.034 25.034 26.586 -1.552 RESID 193 (Q): H 8.465 8.465 7.840 0.625 RESID 194 (V): N 105.325 105.325 117.683 -12.358 RESID 194 (V): HA 4.550 4.550 4.502 0.048 RESID 194 (V): CA 58.641 58.641 59.638 -0.997 RESID 194 (V): H 6.256 6.256 7.858 -1.602 RESID 195 (L): N 123.100 123.100 122.107 0.993 RESID 195 (L): HA 4.816 4.816 4.771 0.045 RESID 195 (L): CA 58.182 58.182 54.622 3.560 RESID 195 (L): CB 43.570 43.570 42.970 0.600 RESID 195 (L): H 9.154 9.154 8.542 0.612 RESID 196 (I): N 124.396 124.396 117.375 7.021 RESID 196 (I): HA 6.352 6.352 4.849 1.503 RESID 196 (I): CA 59.230 59.230 58.222 1.008 RESID 196 (I): CB 43.270 43.270 41.890 1.380 RESID 196 (I): H 9.766 9.766 7.840 1.926 RESID 197 (C): N 121.500 121.500 114.947 6.553 RESID 197 (C): HA 5.262 5.262 5.245 0.017 RESID 197 (C): CA 56.703 56.703 56.109 0.594 RESID 197 (C): CB 33.300 33.300 30.986 2.314 RESID 197 (C): H 9.882 9.882 8.333 1.549 RESID 198 (K): N 117.995 117.995 122.563 -4.568 RESID 198 (K): HA 3.989 3.989 4.186 -0.197 RESID 198 (K): CA 59.660 59.660 60.438 -0.778 RESID 198 (K): CB 32.700 32.700 32.423 0.277 RESID 198 (K): H 8.089 8.089 8.775 -0.686 RESID 199 (N): N 119.200 119.200 117.291 1.909 RESID 199 (N): HA 4.514 4.514 4.572 -0.058 RESID 199 (N): CA 56.720 56.720 55.866 0.854 RESID 199 (N): CB 38.167 38.167 37.945 0.222 RESID 199 (N): H 8.356 8.356 8.463 -0.107 RESID 200 (C): N 126.600 126.600 118.314 8.286 RESID 200 (C): HA 4.181 4.181 4.006 0.175 RESID 200 (C): CA 65.495 65.495 63.090 2.405 RESID 200 (C): CB 28.182 28.182 26.210 1.972 RESID 200 (C): H 9.189 9.189 7.812 1.377 RESID 201 (F): N 121.962 121.962 120.350 1.612 RESID 201 (F): HA 3.870 3.870 4.127 -0.257 RESID 201 (F): CA 62.269 62.269 60.773 1.496 RESID 201 (F): CB 39.167 39.167 38.600 0.567 RESID 201 (F): H 8.826 8.826 7.823 1.003 RESID 202 (K): N 117.400 117.400 120.007 -2.607 RESID 202 (K): HA 3.698 3.698 3.890 -0.192 RESID 202 (K): CA 58.952 58.952 60.265 -1.313 RESID 202 (K): CB 31.542 31.542 32.260 -0.718 RESID 202 (K): H 8.512 8.512 8.087 0.425 RESID 203 (Y): N 120.400 120.400 120.786 -0.386 RESID 203 (Y): HA 4.414 4.414 4.224 0.190 RESID 203 (Y): CA 60.772 60.772 61.547 -0.775 RESID 203 (Y): CB 38.446 38.446 38.712 -0.266 RESID 203 (Y): H 8.133 8.133 7.746 0.387 RESID 204 (Y): N 121.783 121.783 117.690 4.093 RESID 204 (Y): HA 3.495 3.495 4.697 -1.202 RESID 204 (Y): CA 61.950 61.950 58.981 2.969 RESID 204 (Y): CB 38.492 38.492 37.593 0.899 RESID 204 (Y): H 8.765 8.765 7.509 1.256 RESID 205 (M): N 110.800 110.800 114.795 -3.995 RESID 205 (M): HA 4.349 4.349 4.152 0.197 RESID 205 (M): CA 53.505 53.505 58.095 -4.590 RESID 205 (M): CB 30.384 30.384 33.281 -2.897 RESID 205 (M): H 7.771 7.771 8.405 -0.634 RESID 206 (S): N 116.800 116.800 113.317 3.483 RESID 206 (S): HA 3.919 3.919 4.395 -0.476 RESID 206 (S): CA 61.621 61.621 59.278 2.344 RESID 206 (S): CB 62.611 62.611 64.189 -1.578 RESID 206 (S): H 7.581 7.581 8.222 -0.641 RESID 207 (D): N 117.400 117.400 121.305 -3.905 RESID 207 (D): HA 4.572 4.572 4.819 -0.247 RESID 207 (D): CA 53.099 53.099 53.796 -0.697 RESID 207 (D): CB 43.188 43.188 43.143 0.045 RESID 207 (D): H 7.085 7.085 8.016 -0.931 RESID 208 (D): N 119.405 119.405 122.296 -2.891 RESID 208 (D): HA 4.389 4.389 4.953 -0.564 RESID 208 (D): CA 53.900 53.900 53.459 0.441 RESID 208 (D): CB 41.349 41.349 42.903 -1.554 RESID 208 (D): H 8.439 8.439 8.435 0.004 RESID 209 (I): N 124.698 124.698 121.616 3.082 RESID 209 (I): HA 4.000 4.000 4.374 -0.374 RESID 209 (I): CA 62.278 62.278 60.970 1.308 RESID 209 (I): CB 39.291 39.291 37.340 1.951 RESID 209 (I): H 8.128 8.128 8.482 -0.354 RESID 210 (S): N 126.703 126.703 123.202 3.501 RESID 210 (S): HA 4.365 4.365 4.835 -0.470 RESID 210 (S): CA 57.769 57.769 56.882 0.887 RESID 210 (S): CB 64.991 64.991 64.799 0.192 RESID 210 (S): H 8.815 8.815 8.643 0.172 RESID 211 (R): N 116.885 116.885 120.203 -3.318 RESID 211 (R): HA 5.042 5.042 4.642 0.400 RESID 211 (R): CA 54.400 54.400 55.947 -1.547 RESID 211 (R): CB 34.284 34.284 30.776 3.508 RESID 211 (R): H 8.365 8.365 8.457 -0.092 RESID 212 (D): N 121.982 121.982 123.096 -1.114 RESID 212 (D): HA 4.615 4.615 4.793 -0.178 RESID 212 (D): CA 52.222 52.222 54.177 -1.955 RESID 212 (D): CB 41.502 41.502 42.880 -1.378 RESID 212 (D): H 8.706 8.706 8.627 0.079 RESID 213 (S): N 114.164 114.164 115.675 -1.511 RESID 213 (S): HA 4.212 4.212 4.245 -0.033 RESID 213 (S): CA 60.840 60.840 60.749 0.091 RESID 213 (S): CB 62.714 62.714 63.092 -0.378 RESID 213 (S): H 8.687 8.687 8.797 -0.110 RESID 214 (D): N 120.899 120.899 120.856 0.043 RESID 214 (D): HA 4.825 4.825 4.754 0.071 RESID 214 (D): CA 54.211 54.211 53.629 0.582 RESID 214 (D): CB 41.558 41.558 39.877 1.681 RESID 214 (D): H 8.193 8.193 7.842 0.351 RESID 215 (G): N 108.300 108.300 109.093 -0.793 RESID 215 (G): CA 45.397 45.397 46.062 -0.665 RESID 215 (G): H 8.234 8.234 8.027 0.207 RESID 216 (M): N 120.002 120.002 118.314 1.688 RESID 216 (M): HA 4.972 4.972 4.593 0.379 RESID 216 (M): CA 53.151 53.151 54.435 -1.284 RESID 216 (M): CB 32.311 32.311 36.007 -3.696 RESID 216 (M): H 8.376 8.376 7.452 0.924 RESID 217 (D): N 127.300 127.300 126.807 0.493 RESID 217 (D): HA 4.966 4.966 4.687 0.279 RESID 217 (D): CA 55.569 55.569 55.581 -0.012 RESID 217 (D): H 9.368 9.368 8.705 0.663 RESID 218 (E): N 114.400 114.400 125.412 -11.012 RESID 218 (E): HA 4.156 4.156 4.523 -0.367 RESID 218 (E): CA 55.850 55.850 55.410 0.440 RESID 218 (E): H 8.583 8.583 8.564 0.019 RESID 219 (Q): N 115.500 115.500 117.513 -2.013 RESID 219 (Q): HA 4.311 4.311 4.681 -0.370 RESID 219 (Q): CA 55.346 55.346 54.747 0.599 RESID 219 (Q): H 7.158 7.158 8.058 -0.900 RESID 220 (C): N 122.600 122.600 117.173 5.427 RESID 220 (C): HA 4.077 4.077 5.472 -1.395 RESID 220 (C): CA 57.529 57.529 56.527 1.002 RESID 220 (C): CB 31.972 31.972 30.211 1.761 RESID 220 (C): H 8.248 8.248 8.382 -0.134 RESID 221 (R): N 130.363 130.363 123.740 6.623 RESID 221 (R): HA 4.067 4.067 4.377 -0.310 RESID 221 (R): CA 55.016 55.016 57.076 -2.060 RESID 221 (R): H 9.145 9.145 8.675 0.470 RESID 222 (W): N 124.200 124.200 120.551 3.649 RESID 222 (W): HA 4.436 4.436 4.701 -0.265 RESID 222 (W): CA 60.080 60.080 59.285 0.795 RESID 222 (W): CB 31.194 31.194 30.596 0.598 RESID 222 (W): H 9.689 9.689 8.213 1.476 RESID 223 (C): N 116.297 116.297 110.722 5.575 RESID 223 (C): HA 5.091 5.091 5.041 0.050 RESID 223 (C): CA 59.102 59.102 55.955 3.147 RESID 223 (C): CB 32.338 32.338 27.474 4.864 RESID 223 (C): H 8.822 8.822 7.705 1.117 RESID 224 (A): N 123.112 123.112 123.924 -0.812 RESID 224 (A): HA 4.406 4.406 4.315 0.091 RESID 224 (A): CA 52.851 52.851 53.150 -0.299 RESID 224 (A): CB 17.720 17.720 17.863 -0.143 RESID 224 (A): H 8.787 8.787 8.180 0.607 RESID 225 (E): N 118.300 118.300 120.663 -2.363 RESID 225 (E): HA 5.308 5.308 4.502 0.806 RESID 225 (E): CA 53.299 53.299 56.008 -2.709 RESID 225 (E): H 8.541 8.541 8.069 0.471 RESID 226 (G): N 111.995 111.995 109.102 2.893 RESID 226 (G): CA 44.403 44.403 44.631 -0.228 RESID 226 (G): H 9.837 9.837 8.460 1.377 RESID 227 (G): N 106.600 106.600 107.624 -1.024 RESID 227 (G): CA 44.971 44.971 44.064 0.907 RESID 227 (G): H 7.772 7.772 8.493 -0.721 RESID 228 (N): N 124.277 124.277 119.232 5.045 RESID 228 (N): HA 5.081 5.081 4.467 0.614 RESID 228 (N): CA 53.100 53.100 53.884 -0.784 RESID 228 (N): CB 38.084 38.084 38.404 -0.320 RESID 228 (N): H 8.876 8.876 8.513 0.363 RESID 229 (L): N 123.050 123.050 122.172 0.878 RESID 229 (L): HA 4.600 4.600 4.908 -0.308 RESID 229 (L): CA 54.362 54.362 53.415 0.947 RESID 229 (L): CB 43.500 43.500 44.217 -0.717 RESID 229 (L): H 8.901 8.901 7.995 0.906 RESID 230 (I): N 123.552 123.552 123.885 -0.333 RESID 230 (I): HA 4.485 4.485 4.154 0.331 RESID 230 (I): CA 60.700 60.700 61.089 -0.389 RESID 230 (I): CB 37.399 37.399 37.737 -0.338 RESID 230 (I): H 9.406 9.406 9.240 0.166 RESID 231 (C): N 124.637 124.637 125.888 -1.251 RESID 231 (C): HA 4.875 4.875 5.508 -0.633 RESID 231 (C): CA 58.359 58.359 56.974 1.385 RESID 231 (C): CB 29.434 29.434 28.546 0.888 RESID 231 (C): H 8.809 8.809 8.480 0.329 RESID 232 (C): N 125.697 125.697 122.303 3.394 RESID 232 (C): HA 4.284 4.284 4.720 -0.436 RESID 232 (C): CA 61.884 61.884 57.917 3.967 RESID 232 (C): CB 31.170 31.170 29.726 1.444 RESID 232 (C): H 8.579 8.579 8.720 -0.141 RESID 233 (D): N 123.600 123.600 126.223 -2.623 RESID 233 (D): HA 4.757 4.757 4.500 0.257 RESID 233 (D): CA 56.989 56.989 54.246 2.743 RESID 233 (D): CB 41.629 41.629 40.096 1.533 RESID 233 (D): H 8.577 8.577 8.087 0.490 RESID 234 (F): N 122.100 122.100 116.385 5.715 RESID 234 (F): HA 4.526 4.526 4.574 -0.048 RESID 234 (F): CA 59.909 59.909 58.086 1.823 RESID 234 (F): CB 41.849 41.849 40.248 1.601 RESID 234 (F): H 10.432 10.432 7.175 3.257 RESID 235 (C): N 124.300 124.300 117.573 6.727 RESID 235 (C): HA 5.156 5.156 4.714 0.442 RESID 235 (C): CA 58.045 58.045 57.857 0.188 RESID 235 (C): CB 31.407 31.407 26.822 4.585 RESID 235 (C): H 8.476 8.476 7.928 0.548 RESID 236 (H): N 112.598 112.598 119.396 -6.798 RESID 236 (H): HA 4.983 4.983 4.145 0.838 RESID 236 (H): CA 55.398 55.398 57.352 -1.954 RESID 236 (H): CB 30.257 30.257 27.995 2.261 RESID 236 (H): H 6.699 6.699 8.168 -1.469 RESID 237 (N): N 123.600 123.600 118.412 5.188 RESID 237 (N): HA 4.801 4.801 4.868 -0.067 RESID 237 (N): CA 55.616 55.616 52.486 3.130 RESID 237 (N): H 9.097 9.097 7.969 1.128 RESID 238 (A): N 122.000 122.000 124.033 -2.033 RESID 238 (A): HA 5.409 5.409 5.286 0.123 RESID 238 (A): CA 50.364 50.364 50.255 0.109 RESID 238 (A): CB 25.070 25.070 22.103 2.967 RESID 238 (A): H 9.885 9.885 8.492 1.393 RESID 239 (F): N 116.707 116.707 122.115 -5.408 RESID 239 (F): HA 6.028 6.028 5.166 0.862 RESID 239 (F): CA 56.217 56.217 56.321 -0.104 RESID 239 (F): CB 44.664 44.664 42.235 2.429 RESID 239 (F): H 9.450 9.450 9.102 0.348 RESID 240 (C): N 126.682 126.682 124.828 1.854 RESID 240 (C): HA 5.622 5.622 4.770 0.852 RESID 240 (C): CA 57.342 57.342 57.783 -0.441 RESID 240 (C): CB 32.257 32.257 29.080 3.177 RESID 240 (C): H 11.309 11.309 9.496 1.813 RESID 241 (K): N 117.865 117.865 124.253 -6.388 RESID 241 (K): HA 3.849 3.849 3.935 -0.086 RESID 241 (K): CA 60.070 60.070 60.124 -0.055 RESID 241 (K): CB 32.798 32.798 32.511 0.287 RESID 241 (K): H 8.230 8.230 8.871 -0.641 RESID 242 (K): N 117.949 117.949 118.220 -0.271 RESID 242 (K): HA 3.978 3.978 4.100 -0.122 RESID 242 (K): CA 60.370 60.370 59.223 1.147 RESID 242 (K): CB 32.316 32.316 31.992 0.324 RESID 242 (K): H 7.945 7.945 8.579 -0.634 RESID 243 (C): N 125.305 125.305 117.918 7.387 RESID 243 (C): HA 3.742 3.742 4.271 -0.529 RESID 243 (C): CA 64.827 64.827 61.907 2.920 RESID 243 (C): CB 28.241 28.241 27.011 1.230 RESID 243 (C): H 9.297 9.297 7.756 1.541 RESID 244 (I): N 119.687 119.687 121.548 -1.861 RESID 244 (I): HA 3.607 3.607 4.064 -0.457 RESID 244 (I): CA 65.950 65.950 63.559 2.391 RESID 244 (I): H 7.997 7.997 7.661 0.336 RESID 245 (L): N 120.280 120.280 121.541 -1.261 RESID 245 (L): HA 3.685 3.685 4.402 -0.717 RESID 245 (L): CA 58.235 58.235 57.681 0.554 RESID 245 (L): CB 41.958 41.958 41.890 0.068 RESID 245 (L): H 8.810 8.810 8.830 -0.020 RESID 246 (R): N 116.901 116.901 116.863 0.038 RESID 246 (R): HA 3.817 3.817 4.152 -0.335 RESID 246 (R): CA 58.980 58.980 57.897 1.083 RESID 246 (R): CB 30.600 30.600 29.978 0.622 RESID 246 (R): H 8.086 8.086 7.660 0.426 RESID 247 (N): N 111.200 111.200 116.105 -4.905 RESID 247 (N): HA 4.603 4.603 4.536 0.067 RESID 247 (N): CA 55.808 55.808 54.290 1.518 RESID 247 (N): CB 42.484 42.484 39.233 3.252 RESID 247 (N): H 7.136 7.136 8.210 -1.074 RESID 248 (L): N 118.807 118.807 117.191 1.616 RESID 248 (L): HA 4.814 4.814 4.405 0.409 RESID 248 (L): CA 55.189 55.189 55.074 0.115 RESID 248 (L): CB 43.698 43.698 43.755 -0.057 RESID 248 (L): H 8.515 8.515 7.979 0.536 RESID 249 (G): N 108.000 108.000 105.539 2.461 RESID 249 (G): CA 44.628 44.628 44.977 -0.349 RESID 249 (G): H 7.955 7.955 8.113 -0.158 RESID 250 (R): N 117.797 117.797 122.595 -4.798 RESID 250 (R): HA 3.843 3.843 4.339 -0.496 RESID 250 (R): CA 58.682 58.682 58.148 0.534 RESID 250 (R): CB 29.860 29.860 30.314 -0.454 RESID 250 (R): H 8.559 8.559 8.692 -0.133 RESID 251 (K): N 120.900 120.900 120.936 -0.036 RESID 251 (K): HA 4.156 4.156 3.969 0.187 RESID 251 (K): CA 59.156 59.156 59.989 -0.833 RESID 251 (K): CB 31.360 31.360 31.561 -0.201 RESID 251 (K): H 8.655 8.655 8.591 0.064 RESID 252 (E): N 122.000 122.000 118.725 3.275 RESID 252 (E): HA 4.351 4.351 4.075 0.276 RESID 252 (E): CA 58.582 58.582 59.544 -0.962 RESID 252 (E): CB 28.400 28.400 29.242 -0.842 RESID 252 (E): H 7.705 7.705 8.398 -0.693 RESID 253 (L): N 117.400 117.400 120.873 -3.473 RESID 253 (L): HA 3.917 3.917 3.827 0.090 RESID 253 (L): CA 57.998 57.998 57.992 0.006 RESID 253 (L): CB 41.482 41.482 41.795 -0.313 RESID 253 (L): H 7.285 7.285 7.916 -0.631 RESID 254 (S): N 112.100 112.100 114.429 -2.329 RESID 254 (S): HA 4.107 4.107 4.186 -0.079 RESID 254 (S): CA 61.603 61.603 62.066 -0.464 RESID 254 (S): CB 62.622 62.622 63.171 -0.549 RESID 254 (S): H 8.326 8.326 8.518 -0.192 RESID 255 (T): N 118.151 118.151 118.580 -0.429 RESID 255 (T): HA 4.026 4.026 4.074 -0.048 RESID 255 (T): CA 66.261 66.261 66.971 -0.710 RESID 255 (T): CB 68.735 68.735 68.851 -0.116 RESID 255 (T): H 7.972 7.972 8.181 -0.209 RESID 256 (I): N 120.100 120.100 122.486 -2.386 RESID 256 (I): HA 3.463 3.463 3.554 -0.091 RESID 256 (I): CA 64.774 64.774 64.700 0.074 RESID 256 (I): CB 37.741 37.741 37.483 0.258 RESID 256 (I): H 7.868 7.868 8.517 -0.649 RESID 257 (M): N 114.876 114.876 117.534 -2.658 RESID 257 (M): HA 4.211 4.211 4.048 0.163 RESID 257 (M): CA 55.691 55.691 58.332 -2.641 RESID 257 (M): CB 32.000 32.000 32.889 -0.889 RESID 257 (M): H 7.606 7.606 7.207 0.399 RESID 258 (D): N 119.976 119.976 119.459 0.517 RESID 258 (D): HA 4.538 4.538 4.791 -0.253 RESID 258 (D): CA 54.912 54.912 54.075 0.837 RESID 258 (D): CB 41.500 41.500 40.442 1.058 RESID 258 (D): H 7.444 7.444 7.669 -0.225 RESID 259 (E): N 124.388 124.388 120.193 4.195 RESID 259 (E): HA 4.287 4.287 4.534 -0.247 RESID 259 (E): CA 57.571 57.571 54.937 2.634 RESID 259 (E): CB 29.542 29.542 29.890 -0.348 RESID 259 (E): H 8.559 8.559 8.125 0.434 RESID 260 (N): N 117.201 117.201 117.402 -0.201 RESID 260 (N): HA 4.742 4.742 4.383 0.359 RESID 260 (N): CA 53.743 53.743 53.785 -0.042 RESID 260 (N): CB 38.918 38.918 37.657 1.261 RESID 260 (N): H 8.673 8.673 8.375 0.298 RESID 261 (N): N 117.900 117.900 114.296 3.604 RESID 261 (N): HA 4.985 4.985 4.282 0.703 RESID 261 (N): CA 52.302 52.302 54.699 -2.397 RESID 261 (N): CB 40.614 40.614 37.613 3.001 RESID 261 (N): H 7.956 7.956 8.737 -0.781 RESID 262 (Q): N 121.500 121.500 116.132 5.368 RESID 262 (Q): HA 4.608 4.608 4.007 0.601 RESID 262 (Q): CA 55.776 55.776 54.713 1.063 RESID 262 (Q): CB 30.558 30.558 29.637 0.921 RESID 262 (Q): H 8.493 8.493 7.616 0.877 RESID 263 (W): N 128.056 128.056 122.508 5.548 RESID 263 (W): HA 4.971 4.971 4.668 0.303 RESID 263 (W): CA 58.097 58.097 57.744 0.353 RESID 263 (W): CB 30.493 30.493 29.950 0.543 RESID 263 (W): H 10.497 10.497 7.831 2.666 RESID 264 (Y): N 126.600 126.600 125.308 1.292 RESID 264 (Y): HA 4.402 4.402 4.334 0.068 RESID 264 (Y): CA 56.671 56.671 58.644 -1.973 RESID 264 (Y): CB 39.008 39.008 40.429 -1.421 RESID 264 (Y): H 7.545 7.545 8.140 -0.595 RESID 265 (C): N 124.622 124.622 114.475 10.147 RESID 265 (C): H 8.586 8.586 8.407 0.179 RESID 266 (Y): HA 4.192 4.192 4.811 -0.619 RESID 266 (Y): CA 57.715 57.715 56.880 0.835 RESID 266 (Y): CB 37.920 37.920 36.668 1.252 RESID 267 (I): N 119.504 119.504 119.686 -0.182 RESID 267 (I): HA 3.950 3.950 4.697 -0.747 RESID 267 (I): CA 61.249 61.249 60.985 0.264 RESID 267 (I): CB 35.533 35.533 38.572 -3.039 RESID 267 (I): H 9.160 9.160 7.507 1.653 RESID 268 (C): N 124.100 124.100 118.352 5.748 RESID 268 (C): HA 3.814 3.814 4.172 -0.358 RESID 268 (C): CA 65.300 65.300 61.641 3.659 RESID 268 (C): CB 29.721 29.721 27.087 2.634 RESID 268 (C): H 7.818 7.818 8.248 -0.430 RESID 269 (H): N 117.127 117.127 111.297 5.830 RESID 269 (H): HA 5.129 5.129 4.665 0.464 RESID 269 (H): CA 52.161 52.161 53.038 -0.877 RESID 269 (H): CB 31.192 31.192 28.784 2.408 RESID 269 (H): H 8.953 8.953 7.806 1.147 RESID 270 (P): HA 4.942 4.942 4.448 0.494 RESID 270 (P): CA 63.308 63.308 63.482 -0.174 RESID 270 (P): CB 32.642 32.642 31.608 1.034 RESID 271 (E): N 123.504 123.504 123.133 0.371 RESID 271 (E): HA 4.020 4.020 4.402 -0.382 RESID 271 (E): CA 61.869 61.869 57.702 4.167 RESID 271 (E): CB 27.051 27.051 29.050 -1.999 RESID 271 (E): H 8.402 8.402 8.164 0.238 RESID 272 (P): HA 4.542 4.542 4.589 -0.047 RESID 272 (P): CA 65.359 65.359 63.587 1.772 RESID 272 (P): CB 32.142 32.142 31.350 0.792 RESID 273 (L): N 112.296 112.296 114.712 -2.416 RESID 273 (L): HA 4.474 4.474 4.913 -0.439 RESID 273 (L): CB 41.542 41.542 41.610 -0.068 RESID 273 (L): H 8.090 8.090 7.457 0.633 RESID 274 (L): N 121.388 121.388 124.091 -2.703 RESID 274 (L): HA 4.027 4.027 3.929 0.098 RESID 274 (L): CA 59.301 59.301 59.809 -0.508 RESID 274 (L): CB 42.100 42.100 41.209 0.891 RESID 274 (L): H 7.823 7.823 8.482 -0.659 RESID 275 (D): N 118.600 118.600 118.234 0.366 RESID 275 (D): HA 4.541 4.541 4.336 0.205 RESID 275 (D): CA 57.703 57.703 57.946 -0.243 RESID 275 (D): CB 39.443 39.443 40.089 -0.646 RESID 275 (D): H 8.694 8.694 8.599 0.095 RESID 276 (L): N 123.192 123.192 120.545 2.647 RESID 276 (L): HA 4.392 4.392 3.972 0.420 RESID 276 (L): CA 57.971 57.971 57.981 -0.010 RESID 276 (L): CB 42.542 42.542 41.984 0.558 RESID 276 (L): H 8.013 8.013 7.307 0.706 RESID 277 (V): N 126.898 126.898 118.767 8.131 RESID 277 (V): HA 3.855 3.855 3.665 0.190 RESID 277 (V): CA 66.663 66.663 66.665 -0.002 RESID 277 (V): CB 32.058 32.058 30.963 1.095 RESID 277 (V): H 8.781 8.781 7.868 0.913 RESID 278 (T): N 117.500 117.500 116.351 1.149 RESID 278 (T): HA 4.030 4.030 3.902 0.128 RESID 278 (T): CA 66.589 66.589 67.106 -0.517 RESID 278 (T): CB 68.410 68.410 68.502 -0.092 RESID 278 (T): H 8.722 8.722 8.539 0.183 RESID 279 (A): N 124.700 124.700 123.983 0.717 RESID 279 (A): HA 4.261 4.261 4.055 0.206 RESID 279 (A): CA 55.296 55.296 55.106 0.190 RESID 279 (A): CB 17.949 17.949 17.972 -0.023 RESID 279 (A): H 8.239 8.239 7.840 0.399 RESID 280 (C): N 119.276 119.276 117.798 1.478 RESID 280 (C): HA 4.114 4.114 3.921 0.193 RESID 280 (C): CA 62.103 62.103 63.103 -1.000 RESID 280 (C): CB 26.496 26.496 27.095 -0.599 RESID 280 (C): H 8.128 8.128 7.755 0.373 RESID 281 (N): N 118.000 118.000 118.742 -0.742 RESID 281 (N): HA 4.560 4.560 4.619 -0.059 RESID 281 (N): CA 56.139 56.139 56.306 -0.167 RESID 281 (N): CB 36.965 36.965 37.907 -0.942 RESID 281 (N): H 8.725 8.725 7.994 0.731 RESID 282 (S): N 116.601 116.601 117.395 -0.794 RESID 282 (S): HA 4.363 4.363 4.179 0.184 RESID 282 (S): CA 61.899 61.899 61.643 0.256 RESID 282 (S): CB 62.630 62.630 63.177 -0.547 RESID 282 (S): H 8.542 8.542 7.661 0.881 RESID 283 (V): N 123.272 123.272 121.814 1.458 RESID 283 (V): HA 3.677 3.677 3.564 0.113 RESID 283 (V): CA 66.508 66.508 66.547 -0.039 RESID 283 (V): CB 31.218 31.218 31.072 0.146 RESID 283 (V): H 7.990 7.990 8.097 -0.107 RESID 284 (F): N 118.594 118.594 119.250 -0.656 RESID 284 (F): HA 4.013 4.013 4.296 -0.283 RESID 284 (F): CA 63.500 63.500 61.356 2.144 RESID 284 (F): CB 38.996 38.996 38.262 0.734 RESID 284 (F): H 8.190 8.190 8.036 0.154 RESID 285 (E): N 120.905 120.905 120.352 0.553 RESID 285 (E): HA 4.205 4.205 3.984 0.221 RESID 285 (E): CA 59.214 59.214 59.951 -0.737 RESID 285 (E): CB 29.500 29.500 29.592 -0.092 RESID 285 (E): H 8.699 8.699 8.877 -0.178 RESID 286 (N): N 117.997 117.997 118.324 -0.327 RESID 286 (N): HA 4.595 4.595 4.664 -0.069 RESID 286 (N): CA 55.615 55.615 56.065 -0.450 RESID 286 (N): CB 38.852 38.852 38.462 0.390 RESID 286 (N): H 8.082 8.082 8.123 -0.041 RESID 287 (L): N 120.800 120.800 122.612 -1.812 RESID 287 (L): HA 4.117 4.117 4.329 -0.212 RESID 287 (L): CA 57.798 57.798 58.618 -0.820 RESID 287 (L): H 7.904 7.904 8.565 -0.661 RESID 288 (E): N 118.200 118.200 118.707 -0.507 RESID 288 (E): HA 4.079 4.079 3.910 0.169 RESID 288 (E): CA 58.997 58.997 60.022 -1.025 RESID 288 (E): CB 29.242 29.242 29.293 -0.051 RESID 288 (E): H 8.157 8.157 8.493 -0.336 RESID 289 (Q): N 117.400 117.400 119.231 -1.831 RESID 289 (Q): HA 4.174 4.174 4.084 0.090 RESID 289 (Q): CA 57.989 57.989 58.812 -0.823 RESID 289 (Q): CB 28.080 28.080 28.542 -0.462 RESID 289 (Q): H 7.869 7.869 7.724 0.145 RESID 290 (L): N 121.000 121.000 121.394 -0.394 RESID 290 (L): HA 4.173 4.173 3.825 0.348 RESID 290 (L): CA 57.138 57.138 57.935 -0.797 RESID 290 (L): CB 42.000 42.000 41.757 0.243 RESID 290 (L): H 7.968 7.968 7.632 0.336 RESID 291 (L): N 118.900 118.900 119.465 -0.565 RESID 291 (L): HA 4.241 4.241 4.021 0.220 RESID 291 (L): CA 56.360 56.360 57.449 -1.089 RESID 291 (L): CB 41.472 41.472 42.308 -0.836 RESID 291 (L): H 8.154 8.154 7.857 0.297 RESID 292 (Q): N 117.993 117.993 115.311 2.682 RESID 292 (Q): HA 4.272 4.272 4.270 0.002 RESID 292 (Q): CA 56.632 56.632 55.757 0.875 RESID 292 (Q): CB 28.584 28.584 29.951 -1.367 RESID 292 (Q): H 7.896 7.896 7.487 0.409 RESID 293 (Q): N 118.889 118.889 118.788 0.101 RESID 293 (Q): HA 4.269 4.269 4.023 0.246 RESID 293 (Q): CA 56.454 56.454 56.561 -0.107 RESID 293 (Q): CB 29.069 29.069 28.415 0.654 RESID 293 (Q): H 8.091 8.091 8.155 -0.064 RESID 294 (N): N 118.604 118.604 121.867 -3.263 RESID 294 (N): HA 4.759 4.759 4.704 0.055 RESID 294 (N): CA 53.221 53.221 53.714 -0.493 RESID 294 (N): CB 38.733 38.733 39.657 -0.924 RESID 294 (N): H 8.273 8.273 8.476 -0.203 RESID 295 (K): N 121.685 121.685 121.831 -0.146 RESID 295 (K): HA 4.360 4.360 4.435 -0.075 RESID 295 (K): CA 56.173 56.173 56.533 -0.360 RESID 295 (K): CB 32.535 32.535 32.337 0.197 RESID 295 (K): H 8.089 8.089 8.015 0.074 N HA C CA CB H RESID 157 (M): ----- -0.264 ----- 0.395 ----- ----- RESID 158 (A): 1.723 -0.345 ----- 0.395 -0.937 0.043 RESID 159 (D): -1.282 -0.079 ----- -0.560 -0.760 -0.281 RESID 160 (K): 0.818 -0.161 ----- ----- ----- 0.101 RESID 161 (R): -2.863 -0.113 ----- ----- ----- -0.528 RESID 162 (G): -0.259 ----- ----- 0.339 ----- 0.106 RESID 163 (D): 1.211 -0.119 ----- 0.720 ----- 0.411 RESID 164 (G): -1.206 ----- ----- -0.017 ----- -0.053 RESID 165 (L): 0.176 -0.431 ----- 0.979 -2.546 0.219 RESID 166 (H): 1.290 -0.069 ----- 0.484 -0.361 -0.412 RESID 167 (G): -3.671 ----- ----- 0.228 ----- -0.287 RESID 168 (I): -2.048 -0.012 ----- 0.677 -2.270 -0.160 RESID 169 (V): 1.954 0.303 ----- -1.334 2.571 0.521 RESID 170 (S): -1.741 0.371 ----- -0.445 -0.409 0.545 RESID 171 (C): 1.041 0.034 ----- -0.636 2.508 0.403 RESID 172 (T): 3.992 0.292 ----- 0.017 0.671 0.574 RESID 173 (A): 9.627 0.365 ----- 0.344 3.470 1.796 RESID 174 (C): 0.680 0.527 ----- -1.293 4.089 0.919 RESID 175 (G): 3.826 ----- ----- 0.594 ----- -0.026 RESID 176 (Q): 3.589 -0.085 ----- 1.888 -2.651 0.859 RESID 177 (Q): -0.093 0.294 ----- -0.182 -0.704 0.209 RESID 178 (V): -3.122 0.481 ----- -1.174 ----- 0.827 RESID 179 (N): -2.568 0.505 ----- -2.542 -0.727 0.410 RESID 181 (F): ----- 0.378 ----- -1.771 0.686 ----- RESID 182 (Q): -0.119 0.125 ----- -1.986 0.015 -0.215 RESID 183 (K): -1.667 -0.590 ----- 1.611 0.099 0.157 RESID 184 (D): -2.136 -0.343 ----- -0.043 -0.936 0.372 RESID 185 (S): -3.556 -0.056 ----- 1.060 0.995 -0.748 RESID 186 (I): -3.169 -0.189 ----- -0.699 0.782 -0.511 RESID 187 (Y): -1.902 -0.612 ----- 1.087 2.771 1.043 RESID 188 (R): -4.236 -0.195 ----- -1.579 1.165 -0.156 RESID 189 (H): -1.209 -0.341 ----- -0.213 1.273 0.709 RESID 190 (P): ----- -0.295 ----- 0.364 0.784 ----- RESID 191 (S): -3.816 0.604 ----- -2.490 1.836 0.283 RESID 192 (L): 6.711 -0.792 ----- 1.874 1.613 1.626 RESID 193 (Q): -10.548 -0.188 ----- 0.123 -1.552 0.625 RESID 194 (V): -12.358 0.048 ----- -0.997 ----- -1.602 RESID 195 (L): 0.993 0.045 ----- 3.560 0.600 0.612 RESID 196 (I): 7.021 1.503 ----- 1.008 1.380 1.926 RESID 197 (C): 6.553 0.017 ----- 0.594 2.314 1.549 RESID 198 (K): -4.568 -0.197 ----- -0.778 0.277 -0.686 RESID 199 (N): 1.909 -0.058 ----- 0.854 0.222 -0.107 RESID 200 (C): 8.286 0.175 ----- 2.405 1.972 1.377 RESID 201 (F): 1.612 -0.257 ----- 1.496 0.567 1.003 RESID 202 (K): -2.607 -0.192 ----- -1.313 -0.718 0.425 RESID 203 (Y): -0.386 0.190 ----- -0.775 -0.266 0.387 RESID 204 (Y): 4.093 -1.202 ----- 2.969 0.899 1.256 RESID 205 (M): -3.995 0.197 ----- -4.590 -2.897 -0.634 RESID 206 (S): 3.483 -0.476 ----- 2.344 -1.578 -0.641 RESID 207 (D): -3.905 -0.247 ----- -0.697 0.045 -0.931 RESID 208 (D): -2.891 -0.564 ----- 0.441 -1.554 0.004 RESID 209 (I): 3.082 -0.374 ----- 1.308 1.951 -0.354 RESID 210 (S): 3.501 -0.470 ----- 0.887 0.192 0.172 RESID 211 (R): -3.318 0.400 ----- -1.547 3.508 -0.092 RESID 212 (D): -1.114 -0.178 ----- -1.955 -1.378 0.079 RESID 213 (S): -1.511 -0.033 ----- 0.091 -0.378 -0.110 RESID 214 (D): 0.043 0.071 ----- 0.582 1.681 0.351 RESID 215 (G): -0.793 ----- ----- -0.665 ----- 0.207 RESID 216 (M): 1.688 0.379 ----- -1.284 -3.696 0.924 RESID 217 (D): 0.493 0.279 ----- -0.012 ----- 0.663 RESID 218 (E): -11.012 -0.367 ----- 0.440 ----- 0.019 RESID 219 (Q): -2.013 -0.370 ----- 0.599 ----- -0.900 RESID 220 (C): 5.427 -1.395 ----- 1.002 1.761 -0.134 RESID 221 (R): 6.623 -0.310 ----- -2.060 ----- 0.470 RESID 222 (W): 3.649 -0.265 ----- 0.795 0.598 1.476 RESID 223 (C): 5.575 0.050 ----- 3.147 4.864 1.117 RESID 224 (A): -0.812 0.091 ----- -0.299 -0.143 0.607 RESID 225 (E): -2.363 0.806 ----- -2.709 ----- 0.471 RESID 226 (G): 2.893 ----- ----- -0.228 ----- 1.377 RESID 227 (G): -1.024 ----- ----- 0.907 ----- -0.721 RESID 228 (N): 5.045 0.614 ----- -0.784 -0.320 0.363 RESID 229 (L): 0.878 -0.308 ----- 0.947 -0.717 0.906 RESID 230 (I): -0.333 0.331 ----- -0.389 -0.338 0.166 RESID 231 (C): -1.251 -0.633 ----- 1.385 0.888 0.329 RESID 232 (C): 3.394 -0.436 ----- 3.967 1.444 -0.141 RESID 233 (D): -2.623 0.257 ----- 2.743 1.533 0.490 RESID 234 (F): 5.715 -0.048 ----- 1.823 1.601 3.257 RESID 235 (C): 6.727 0.442 ----- 0.188 4.585 0.548 RESID 236 (H): -6.798 0.838 ----- -1.954 2.261 -1.469 RESID 237 (N): 5.188 -0.067 ----- 3.130 ----- 1.128 RESID 238 (A): -2.033 0.123 ----- 0.109 2.967 1.393 RESID 239 (F): -5.408 0.862 ----- -0.104 2.429 0.348 RESID 240 (C): 1.854 0.852 ----- -0.441 3.177 1.813 RESID 241 (K): -6.388 -0.086 ----- -0.055 0.287 -0.641 RESID 242 (K): -0.271 -0.122 ----- 1.147 0.324 -0.634 RESID 243 (C): 7.387 -0.529 ----- 2.920 1.230 1.541 RESID 244 (I): -1.861 -0.457 ----- 2.391 ----- 0.336 RESID 245 (L): -1.261 -0.717 ----- 0.554 0.068 -0.020 RESID 246 (R): 0.038 -0.335 ----- 1.083 0.622 0.426 RESID 247 (N): -4.905 0.067 ----- 1.518 3.252 -1.074 RESID 248 (L): 1.616 0.409 ----- 0.115 -0.057 0.536 RESID 249 (G): 2.461 ----- ----- -0.349 ----- -0.158 RESID 250 (R): -4.798 -0.496 ----- 0.534 -0.454 -0.133 RESID 251 (K): -0.036 0.187 ----- -0.833 -0.201 0.064 RESID 252 (E): 3.275 0.276 ----- -0.962 -0.842 -0.693 RESID 253 (L): -3.473 0.090 ----- 0.006 -0.313 -0.631 RESID 254 (S): -2.329 -0.079 ----- -0.464 -0.549 -0.192 RESID 255 (T): -0.429 -0.048 ----- -0.710 -0.116 -0.209 RESID 256 (I): -2.386 -0.091 ----- 0.074 0.258 -0.649 RESID 257 (M): -2.658 0.163 ----- -2.641 -0.889 0.399 RESID 258 (D): 0.517 -0.253 ----- 0.837 1.058 -0.225 RESID 259 (E): 4.195 -0.247 ----- 2.634 -0.348 0.434 RESID 260 (N): -0.201 0.359 ----- -0.042 1.261 0.298 RESID 261 (N): 3.604 0.703 ----- -2.397 3.001 -0.781 RESID 262 (Q): 5.368 0.601 ----- 1.063 0.921 0.877 RESID 263 (W): 5.548 0.303 ----- 0.353 0.543 2.666 RESID 264 (Y): 1.292 0.068 ----- -1.973 -1.421 -0.595 RESID 265 (C): 10.147 ----- ----- ----- ----- 0.179 RESID 266 (Y): ----- -0.619 ----- 0.835 1.252 ----- RESID 267 (I): -0.182 -0.747 ----- 0.264 -3.039 1.653 RESID 268 (C): 5.748 -0.358 ----- 3.659 2.634 -0.430 RESID 269 (H): 5.830 0.464 ----- -0.877 2.408 1.147 RESID 270 (P): ----- 0.494 ----- -0.174 1.034 ----- RESID 271 (E): 0.371 -0.382 ----- 4.167 -1.999 0.238 RESID 272 (P): ----- -0.047 ----- 1.772 0.792 ----- RESID 273 (L): -2.416 -0.439 ----- ----- -0.068 0.633 RESID 274 (L): -2.703 0.098 ----- -0.508 0.891 -0.659 RESID 275 (D): 0.366 0.205 ----- -0.243 -0.646 0.095 RESID 276 (L): 2.647 0.420 ----- -0.010 0.558 0.706 RESID 277 (V): 8.131 0.190 ----- -0.002 1.095 0.913 RESID 278 (T): 1.149 0.128 ----- -0.517 -0.092 0.183 RESID 279 (A): 0.717 0.206 ----- 0.190 -0.023 0.399 RESID 280 (C): 1.478 0.193 ----- -1.000 -0.599 0.373 RESID 281 (N): -0.742 -0.059 ----- -0.167 -0.942 0.731 RESID 282 (S): -0.794 0.184 ----- 0.256 -0.547 0.881 RESID 283 (V): 1.458 0.113 ----- -0.039 0.146 -0.107 RESID 284 (F): -0.656 -0.283 ----- 2.144 0.734 0.154 RESID 285 (E): 0.553 0.221 ----- -0.737 -0.092 -0.178 RESID 286 (N): -0.327 -0.069 ----- -0.450 0.390 -0.041 RESID 287 (L): -1.812 -0.212 ----- -0.820 ----- -0.661 RESID 288 (E): -0.507 0.169 ----- -1.025 -0.051 -0.336 RESID 289 (Q): -1.831 0.090 ----- -0.823 -0.462 0.145 RESID 290 (L): -0.394 0.348 ----- -0.797 0.243 0.336 RESID 291 (L): -0.565 0.220 ----- -1.089 -0.836 0.297 RESID 292 (Q): 2.682 0.002 ----- 0.875 -1.367 0.409 RESID 293 (Q): 0.101 0.246 ----- -0.107 0.654 -0.064 RESID 294 (N): -3.263 0.055 ----- -0.493 -0.924 -0.203 RESID 295 (K): -0.146 -0.075 ----- -0.360 0.197 0.074 DATA CS_STAT_INFO N RMS: 3.844 ppm Count: 132 Average Difference: -0.283 +/- 3.848 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 146 Average Difference: -0.034 +/- 0.416 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: 1.445 ppm Count: 135 Average Difference: -0.158 +/- 1.442 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 116 Average Difference: -0.425 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 132 Average Difference: -0.272 +/- 0.755 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.849 -0.462 RESID 156 (A): CA 52.445 52.445 51.403 1.042 RESID 156 (A): CB 19.256 19.256 20.428 -1.172 RESID 157 (M): HA 4.476 4.476 4.781 -0.305 RESID 157 (M): CA 55.401 55.401 55.515 -0.114 RESID 158 (A): N 124.828 124.828 127.623 -2.795 RESID 158 (A): HA 4.314 4.314 4.794 -0.480 RESID 158 (A): CA 52.511 52.511 51.513 0.998 RESID 158 (A): CB 19.001 19.001 20.410 -1.409 RESID 158 (A): H 8.382 8.382 8.683 -0.301 RESID 159 (D): N 119.418 119.418 120.003 -0.585 RESID 159 (D): HA 4.590 4.590 4.796 -0.206 RESID 159 (D): CA 54.136 54.136 53.777 0.359 RESID 159 (D): CB 41.015 41.015 41.845 -0.830 RESID 159 (D): H 8.312 8.312 8.425 -0.113 RESID 160 (K): N 121.604 121.604 120.276 1.328 RESID 160 (K): HA 4.343 4.343 3.975 0.368 RESID 160 (K): H 8.274 8.274 8.633 -0.359 RESID 161 (R): N 121.611 121.611 118.993 2.618 RESID 161 (R): HA 4.327 4.327 4.552 -0.225 RESID 161 (R): H 8.430 8.430 8.794 -0.364 RESID 162 (G): N 109.606 109.606 109.363 0.243 RESID 162 (G): CA 45.047 45.047 45.051 -0.004 RESID 162 (G): H 8.473 8.473 8.126 0.347 RESID 163 (D): N 120.187 120.187 121.234 -1.047 RESID 163 (D): HA 4.649 4.649 4.836 -0.187 RESID 163 (D): CA 54.151 54.151 53.686 0.465 RESID 163 (D): H 8.296 8.296 7.816 0.480 RESID 164 (G): N 108.816 108.816 109.091 -0.275 RESID 164 (G): CA 45.367 45.367 44.920 0.447 RESID 164 (G): H 8.458 8.458 8.481 -0.023 RESID 165 (L): N 121.195 121.195 124.565 -3.370 RESID 165 (L): HA 4.316 4.316 4.715 -0.399 RESID 165 (L): CA 55.000 55.000 54.897 0.103 RESID 165 (L): CB 41.932 41.932 42.768 -0.836 RESID 165 (L): H 8.137 8.137 8.078 0.059 RESID 166 (H): N 119.387 119.387 122.857 -3.470 RESID 166 (H): HA 4.655 4.655 4.784 -0.129 RESID 166 (H): CA 56.269 56.269 56.131 0.138 RESID 166 (H): CB 30.697 30.697 31.259 -0.562 RESID 166 (H): H 8.270 8.270 8.316 -0.046 RESID 167 (G): N 109.899 109.899 115.267 -5.368 RESID 167 (G): CA 45.105 45.105 44.644 0.461 RESID 167 (G): H 8.276 8.276 8.411 -0.135 RESID 168 (I): N 119.597 119.597 123.670 -4.073 RESID 168 (I): HA 4.323 4.323 4.349 -0.026 RESID 168 (I): CA 60.600 60.600 59.557 1.043 RESID 168 (I): CB 38.950 38.950 38.214 0.736 RESID 168 (I): H 7.962 7.962 8.193 -0.231 RESID 169 (V): N 127.578 127.578 128.952 -1.374 RESID 169 (V): HA 4.280 4.280 3.957 0.323 RESID 169 (V): CA 61.317 61.317 61.920 -0.603 RESID 169 (V): CB 33.402 33.402 30.728 2.674 RESID 169 (V): H 9.011 9.011 8.304 0.707 RESID 170 (S): N 118.596 118.596 121.987 -3.391 RESID 170 (S): HA 5.140 5.140 4.758 0.382 RESID 170 (S): CA 55.985 55.985 56.182 -0.197 RESID 170 (S): CB 65.261 65.261 65.673 -0.412 RESID 170 (S): H 8.242 8.242 7.752 0.490 RESID 171 (C): N 123.783 123.783 122.807 0.976 RESID 171 (C): HA 4.181 4.181 4.160 0.021 RESID 171 (C): CA 59.844 59.844 60.408 -0.564 RESID 171 (C): CB 31.373 31.373 28.517 2.857 RESID 171 (C): H 8.894 8.894 8.429 0.465 RESID 172 (T): N 121.703 121.703 117.630 4.073 RESID 172 (T): HA 4.386 4.386 4.073 0.313 RESID 172 (T): CA 64.667 64.667 64.179 0.488 RESID 172 (T): CB 69.498 69.498 68.493 1.005 RESID 172 (T): H 8.788 8.788 8.243 0.545 RESID 173 (A): N 131.364 131.364 121.273 10.091 RESID 173 (A): HA 4.496 4.496 4.071 0.425 RESID 173 (A): CA 54.025 54.025 53.509 0.516 RESID 173 (A): CB 22.182 22.182 18.640 3.542 RESID 173 (A): H 9.680 9.680 8.099 1.581 RESID 174 (C): N 115.498 115.498 114.754 0.744 RESID 174 (C): HA 4.968 4.968 4.447 0.521 RESID 174 (C): CA 58.094 58.094 59.945 -1.851 RESID 174 (C): CB 33.244 33.244 29.385 3.859 RESID 174 (C): H 8.470 8.470 7.733 0.737 RESID 175 (G): N 112.464 112.464 108.642 3.822 RESID 175 (G): CA 45.706 45.706 45.057 0.649 RESID 175 (G): H 7.884 7.884 7.937 -0.053 RESID 176 (Q): N 121.784 121.784 117.995 3.789 RESID 176 (Q): HA 4.376 4.376 4.432 -0.056 RESID 176 (Q): CA 56.291 56.291 54.377 1.914 RESID 176 (Q): CB 29.341 29.341 31.849 -2.508 RESID 176 (Q): H 8.723 8.723 7.812 0.911 RESID 177 (Q): N 122.900 122.900 123.420 -0.520 RESID 177 (Q): HA 4.530 4.530 4.182 0.348 RESID 177 (Q): CA 56.550 56.550 56.863 -0.313 RESID 177 (Q): CB 28.460 28.460 29.378 -0.918 RESID 177 (Q): H 8.721 8.721 8.571 0.150 RESID 178 (V): N 121.000 121.000 125.232 -4.232 RESID 178 (V): HA 4.524 4.524 4.060 0.464 RESID 178 (V): CA 59.877 59.877 62.088 -2.211 RESID 178 (V): H 8.689 8.689 7.873 0.816 RESID 179 (N): N 121.392 121.392 123.791 -2.399 RESID 179 (N): HA 4.876 4.876 4.239 0.637 RESID 179 (N): CA 52.149 52.149 54.284 -2.135 RESID 179 (N): CB 37.977 37.977 38.515 -0.538 RESID 179 (N): H 8.635 8.635 8.345 0.290 RESID 181 (F): HA 4.460 4.460 4.766 -0.306 RESID 181 (F): CA 56.998 56.998 57.002 -0.004 RESID 181 (F): CB 38.393 38.393 39.843 -1.450 RESID 182 (Q): N 119.300 119.300 121.947 -2.647 RESID 182 (Q): HA 4.518 4.518 4.395 0.123 RESID 182 (Q): CA 54.342 54.342 56.182 -1.840 RESID 182 (Q): CB 30.350 30.350 29.883 0.467 RESID 182 (Q): H 7.494 7.494 8.253 -0.759 RESID 183 (K): N 124.516 124.516 125.081 -0.565 RESID 183 (K): HA 3.922 3.922 4.525 -0.603 RESID 183 (K): CA 58.312 58.312 56.545 1.767 RESID 183 (K): CB 32.286 32.286 32.633 -0.347 RESID 183 (K): H 8.779 8.779 8.542 0.237 RESID 184 (D): N 116.500 116.500 119.172 -2.672 RESID 184 (D): HA 4.459 4.459 4.898 -0.439 RESID 184 (D): CA 54.536 54.536 54.730 -0.194 RESID 184 (D): CB 39.971 39.971 41.765 -1.794 RESID 184 (D): H 8.556 8.556 8.139 0.417 RESID 185 (S): N 111.505 111.505 114.396 -2.891 RESID 185 (S): HA 4.695 4.695 4.740 -0.045 RESID 185 (S): CA 59.747 59.747 58.587 1.160 RESID 185 (S): CB 65.198 65.198 63.443 1.755 RESID 185 (S): H 7.933 7.933 8.387 -0.454 RESID 186 (I): N 113.394 113.394 116.711 -3.317 RESID 186 (I): HA 4.886 4.886 4.951 -0.065 RESID 186 (I): CA 59.579 59.579 60.394 -0.815 RESID 186 (I): CB 41.812 41.812 40.502 1.310 RESID 186 (I): H 7.105 7.105 7.525 -0.420 RESID 187 (Y): N 119.098 119.098 121.542 -2.444 RESID 187 (Y): HA 4.523 4.523 5.224 -0.701 RESID 187 (Y): CA 57.260 57.260 55.927 1.333 RESID 187 (Y): CB 43.440 43.440 41.293 2.147 RESID 187 (Y): H 8.954 8.954 7.669 1.285 RESID 188 (R): N 118.502 118.502 123.262 -4.760 RESID 188 (R): HA 4.637 4.637 4.786 -0.149 RESID 188 (R): CA 54.752 54.752 56.208 -1.456 RESID 188 (R): CB 31.251 31.251 30.442 0.809 RESID 188 (R): H 8.412 8.412 8.672 -0.260 RESID 189 (H): N 126.596 126.596 128.742 -2.146 RESID 189 (H): HA 4.592 4.592 4.929 -0.337 RESID 189 (H): CA 55.721 55.721 56.171 -0.450 RESID 189 (H): CB 32.472 32.472 31.204 1.268 RESID 189 (H): H 9.813 9.813 9.176 0.637 RESID 190 (P): HA 4.298 4.298 4.548 -0.250 RESID 190 (P): CA 65.276 65.276 64.913 0.363 RESID 190 (P): CB 32.851 32.851 32.219 0.631 RESID 191 (S): N 110.003 110.003 113.618 -3.615 RESID 191 (S): HA 4.918 4.918 4.325 0.593 RESID 191 (S): CA 59.031 59.031 61.387 -2.356 RESID 191 (S): CB 65.104 65.104 63.325 1.779 RESID 191 (S): H 8.934 8.934 8.624 0.310 RESID 192 (L): N 120.959 120.959 114.078 6.881 RESID 192 (L): HA 4.129 4.129 5.042 -0.913 RESID 192 (L): CA 55.146 55.146 53.101 2.045 RESID 192 (L): CB 43.996 43.996 42.477 1.519 RESID 192 (L): H 8.649 8.649 7.006 1.643 RESID 193 (Q): N 108.600 108.600 119.316 -10.716 RESID 193 (Q): HA 3.905 3.905 4.079 -0.174 RESID 193 (Q): CA 56.814 56.814 56.658 0.156 RESID 193 (Q): CB 25.034 25.034 26.856 -1.822 RESID 193 (Q): H 8.465 8.465 7.816 0.649 RESID 194 (V): N 105.325 105.325 117.527 -12.202 RESID 194 (V): HA 4.550 4.550 4.534 0.016 RESID 194 (V): CA 58.641 58.641 59.610 -0.969 RESID 194 (V): H 6.256 6.256 7.807 -1.551 RESID 195 (L): N 123.100 123.100 122.120 0.980 RESID 195 (L): HA 4.816 4.816 4.805 0.011 RESID 195 (L): CA 58.182 58.182 54.556 3.626 RESID 195 (L): CB 43.570 43.570 42.751 0.819 RESID 195 (L): H 9.154 9.154 8.536 0.618 RESID 196 (I): N 124.396 124.396 117.381 7.015 RESID 196 (I): HA 6.352 6.352 4.826 1.526 RESID 196 (I): CA 59.230 59.230 58.265 0.965 RESID 196 (I): CB 43.270 43.270 41.887 1.383 RESID 196 (I): H 9.766 9.766 7.860 1.906 RESID 197 (C): N 121.500 121.500 114.820 6.680 RESID 197 (C): HA 5.262 5.262 5.188 0.074 RESID 197 (C): CA 56.703 56.703 56.009 0.694 RESID 197 (C): CB 33.300 33.300 30.935 2.365 RESID 197 (C): H 9.882 9.882 8.315 1.567 RESID 198 (K): N 117.995 117.995 122.105 -4.110 RESID 198 (K): HA 3.989 3.989 4.169 -0.180 RESID 198 (K): CA 59.660 59.660 60.281 -0.621 RESID 198 (K): CB 32.700 32.700 32.436 0.264 RESID 198 (K): H 8.089 8.089 8.927 -0.838 RESID 199 (N): N 119.200 119.200 117.183 2.017 RESID 199 (N): HA 4.514 4.514 4.579 -0.065 RESID 199 (N): CA 56.720 56.720 56.095 0.625 RESID 199 (N): CB 38.167 38.167 38.074 0.093 RESID 199 (N): H 8.356 8.356 8.609 -0.253 RESID 200 (C): N 126.600 126.600 118.410 8.190 RESID 200 (C): HA 4.181 4.181 4.037 0.144 RESID 200 (C): CA 65.495 65.495 63.040 2.455 RESID 200 (C): CB 28.182 28.182 26.244 1.938 RESID 200 (C): H 9.189 9.189 7.751 1.438 RESID 201 (F): N 121.962 121.962 120.809 1.153 RESID 201 (F): HA 3.870 3.870 4.115 -0.245 RESID 201 (F): CA 62.269 62.269 60.364 1.905 RESID 201 (F): CB 39.167 39.167 38.553 0.614 RESID 201 (F): H 8.826 8.826 7.823 1.003 RESID 202 (K): N 117.400 117.400 120.417 -3.017 RESID 202 (K): HA 3.698 3.698 3.905 -0.207 RESID 202 (K): CA 58.952 58.952 60.215 -1.263 RESID 202 (K): CB 31.542 31.542 32.249 -0.707 RESID 202 (K): H 8.512 8.512 8.050 0.462 RESID 203 (Y): N 120.400 120.400 120.264 0.136 RESID 203 (Y): HA 4.414 4.414 4.210 0.204 RESID 203 (Y): CA 60.772 60.772 61.792 -1.020 RESID 203 (Y): CB 38.446 38.446 38.633 -0.187 RESID 203 (Y): H 8.133 8.133 7.660 0.473 RESID 204 (Y): N 121.783 121.783 118.002 3.781 RESID 204 (Y): HA 3.495 3.495 4.674 -1.179 RESID 204 (Y): CA 61.950 61.950 58.702 3.248 RESID 204 (Y): CB 38.492 38.492 37.453 1.039 RESID 204 (Y): H 8.765 8.765 7.433 1.332 RESID 205 (M): N 110.800 110.800 115.389 -4.589 RESID 205 (M): HA 4.349 4.349 4.206 0.143 RESID 205 (M): CA 53.505 53.505 56.886 -3.381 RESID 205 (M): CB 30.384 30.384 33.003 -2.619 RESID 205 (M): H 7.771 7.771 8.459 -0.688 RESID 206 (S): N 116.800 116.800 112.972 3.828 RESID 206 (S): HA 3.919 3.919 4.405 -0.486 RESID 206 (S): CA 61.621 61.621 60.211 1.410 RESID 206 (S): CB 62.611 62.611 64.423 -1.812 RESID 206 (S): H 7.581 7.581 8.227 -0.646 RESID 207 (D): N 117.400 117.400 122.015 -4.615 RESID 207 (D): HA 4.572 4.572 4.809 -0.237 RESID 207 (D): CA 53.099 53.099 53.572 -0.473 RESID 207 (D): CB 43.188 43.188 43.450 -0.262 RESID 207 (D): H 7.085 7.085 8.004 -0.919 RESID 208 (D): N 119.405 119.405 123.066 -3.661 RESID 208 (D): HA 4.389 4.389 4.952 -0.563 RESID 208 (D): CA 53.900 53.900 53.461 0.439 RESID 208 (D): CB 41.349 41.349 42.669 -1.320 RESID 208 (D): H 8.439 8.439 8.377 0.062 RESID 209 (I): N 124.698 124.698 121.301 3.397 RESID 209 (I): HA 4.000 4.000 4.415 -0.415 RESID 209 (I): CA 62.278 62.278 60.479 1.799 RESID 209 (I): CB 39.291 39.291 38.644 0.647 RESID 209 (I): H 8.128 8.128 8.321 -0.193 RESID 210 (S): N 126.703 126.703 120.658 6.045 RESID 210 (S): HA 4.365 4.365 4.665 -0.300 RESID 210 (S): CA 57.769 57.769 57.129 0.640 RESID 210 (S): CB 64.991 64.991 65.275 -0.284 RESID 210 (S): H 8.815 8.815 8.253 0.562 RESID 211 (R): N 116.885 116.885 119.912 -3.027 RESID 211 (R): HA 5.042 5.042 4.689 0.353 RESID 211 (R): CA 54.400 54.400 55.984 -1.584 RESID 211 (R): CB 34.284 34.284 31.430 2.854 RESID 211 (R): H 8.365 8.365 8.546 -0.181 RESID 212 (D): N 121.982 121.982 124.413 -2.431 RESID 212 (D): HA 4.615 4.615 4.852 -0.237 RESID 212 (D): CA 52.222 52.222 53.565 -1.343 RESID 212 (D): CB 41.502 41.502 44.755 -3.253 RESID 212 (D): H 8.706 8.706 8.591 0.115 RESID 213 (S): N 114.164 114.164 114.280 -0.116 RESID 213 (S): HA 4.212 4.212 4.066 0.146 RESID 213 (S): CA 60.840 60.840 60.781 0.060 RESID 213 (S): CB 62.714 62.714 62.941 -0.228 RESID 213 (S): H 8.687 8.687 8.518 0.169 RESID 214 (D): N 120.899 120.899 122.242 -1.343 RESID 214 (D): HA 4.825 4.825 4.854 -0.029 RESID 214 (D): CA 54.211 54.211 53.922 0.288 RESID 214 (D): CB 41.558 41.558 41.065 0.493 RESID 214 (D): H 8.193 8.193 8.115 0.078 RESID 215 (G): N 108.300 108.300 106.767 1.533 RESID 215 (G): CA 45.397 45.397 45.499 -0.102 RESID 215 (G): H 8.234 8.234 8.424 -0.190 RESID 216 (M): N 120.002 120.002 113.664 6.338 RESID 216 (M): HA 4.972 4.972 4.805 0.167 RESID 216 (M): CA 53.151 53.151 53.679 -0.528 RESID 216 (M): CB 32.311 32.311 35.542 -3.231 RESID 216 (M): H 8.376 8.376 7.601 0.775 RESID 217 (D): N 127.300 127.300 121.597 5.703 RESID 217 (D): HA 4.966 4.966 4.792 0.174 RESID 217 (D): CA 55.569 55.569 55.797 -0.228 RESID 217 (D): H 9.368 9.368 8.468 0.900 RESID 218 (E): N 114.400 114.400 124.100 -9.700 RESID 218 (E): HA 4.156 4.156 4.492 -0.336 RESID 218 (E): CA 55.850 55.850 55.200 0.650 RESID 218 (E): H 8.583 8.583 8.514 0.069 RESID 219 (Q): N 115.500 115.500 118.144 -2.644 RESID 219 (Q): HA 4.311 4.311 4.629 -0.318 RESID 219 (Q): CA 55.346 55.346 55.000 0.346 RESID 219 (Q): H 7.158 7.158 7.817 -0.659 RESID 220 (C): N 122.600 122.600 117.864 4.736 RESID 220 (C): HA 4.077 4.077 5.445 -1.368 RESID 220 (C): CA 57.529 57.529 56.346 1.183 RESID 220 (C): CB 31.972 31.972 29.791 2.181 RESID 220 (C): H 8.248 8.248 8.656 -0.408 RESID 221 (R): N 130.363 130.363 124.155 6.208 RESID 221 (R): HA 4.067 4.067 4.484 -0.417 RESID 221 (R): CA 55.016 55.016 58.136 -3.120 RESID 221 (R): H 9.145 9.145 8.732 0.413 RESID 222 (W): N 124.200 124.200 120.841 3.359 RESID 222 (W): HA 4.436 4.436 4.606 -0.170 RESID 222 (W): CA 60.080 60.080 59.434 0.647 RESID 222 (W): CB 31.194 31.194 30.368 0.826 RESID 222 (W): H 9.689 9.689 8.333 1.356 RESID 223 (C): N 116.297 116.297 110.463 5.834 RESID 223 (C): HA 5.091 5.091 5.087 0.004 RESID 223 (C): CA 59.102 59.102 55.881 3.221 RESID 223 (C): CB 32.338 32.338 27.480 4.857 RESID 223 (C): H 8.822 8.822 7.698 1.124 RESID 224 (A): N 123.112 123.112 124.176 -1.064 RESID 224 (A): HA 4.406 4.406 4.329 0.077 RESID 224 (A): CA 52.851 52.851 53.165 -0.314 RESID 224 (A): CB 17.720 17.720 17.802 -0.082 RESID 224 (A): H 8.787 8.787 8.308 0.479 RESID 225 (E): N 118.300 118.300 120.676 -2.376 RESID 225 (E): HA 5.308 5.308 4.483 0.825 RESID 225 (E): CA 53.299 53.299 55.929 -2.630 RESID 225 (E): H 8.541 8.541 8.129 0.412 RESID 226 (G): N 111.995 111.995 110.297 1.698 RESID 226 (G): CA 44.403 44.403 44.665 -0.262 RESID 226 (G): H 9.837 9.837 8.516 1.321 RESID 227 (G): N 106.600 106.600 107.048 -0.448 RESID 227 (G): CA 44.971 44.971 43.963 1.008 RESID 227 (G): H 7.772 7.772 8.464 -0.692 RESID 228 (N): N 124.277 124.277 119.352 4.925 RESID 228 (N): HA 5.081 5.081 4.429 0.652 RESID 228 (N): CA 53.100 53.100 53.657 -0.557 RESID 228 (N): CB 38.084 38.084 38.536 -0.452 RESID 228 (N): H 8.876 8.876 8.477 0.399 RESID 229 (L): N 123.050 123.050 122.819 0.231 RESID 229 (L): HA 4.600 4.600 5.199 -0.599 RESID 229 (L): CA 54.362 54.362 53.512 0.850 RESID 229 (L): CB 43.500 43.500 45.255 -1.755 RESID 229 (L): H 8.901 8.901 8.008 0.893 RESID 230 (I): N 123.552 123.552 121.394 2.158 RESID 230 (I): HA 4.485 4.485 4.287 0.198 RESID 230 (I): CA 60.700 60.700 59.989 0.711 RESID 230 (I): CB 37.399 37.399 39.835 -2.436 RESID 230 (I): H 9.406 9.406 9.150 0.256 RESID 231 (C): N 124.637 124.637 126.821 -2.184 RESID 231 (C): HA 4.875 4.875 5.395 -0.520 RESID 231 (C): CA 58.359 58.359 57.742 0.617 RESID 231 (C): CB 29.434 29.434 28.635 0.799 RESID 231 (C): H 8.809 8.809 8.560 0.249 RESID 232 (C): N 125.697 125.697 124.506 1.191 RESID 232 (C): HA 4.284 4.284 4.879 -0.595 RESID 232 (C): CA 61.884 61.884 57.392 4.492 RESID 232 (C): CB 31.170 31.170 29.794 1.376 RESID 232 (C): H 8.579 8.579 8.704 -0.125 RESID 233 (D): N 123.600 123.600 124.953 -1.353 RESID 233 (D): HA 4.757 4.757 4.704 0.053 RESID 233 (D): CA 56.989 56.989 54.257 2.732 RESID 233 (D): CB 41.629 41.629 40.585 1.044 RESID 233 (D): H 8.577 8.577 8.584 -0.007 RESID 234 (F): N 122.100 122.100 117.053 5.047 RESID 234 (F): HA 4.526 4.526 4.659 -0.133 RESID 234 (F): CA 59.909 59.909 58.321 1.588 RESID 234 (F): CB 41.849 41.849 40.307 1.542 RESID 234 (F): H 10.432 10.432 7.452 2.980 RESID 235 (C): N 124.300 124.300 117.803 6.497 RESID 235 (C): HA 5.156 5.156 4.765 0.391 RESID 235 (C): CA 58.045 58.045 58.261 -0.216 RESID 235 (C): CB 31.407 31.407 27.637 3.770 RESID 235 (C): H 8.476 8.476 8.111 0.365 RESID 236 (H): N 112.598 112.598 120.021 -7.423 RESID 236 (H): HA 4.983 4.983 4.166 0.817 RESID 236 (H): CA 55.398 55.398 56.781 -1.383 RESID 236 (H): CB 30.257 30.257 28.267 1.990 RESID 236 (H): H 6.699 6.699 8.170 -1.471 RESID 237 (N): N 123.600 123.600 120.033 3.567 RESID 237 (N): HA 4.801 4.801 4.747 0.054 RESID 237 (N): CA 55.616 55.616 52.441 3.175 RESID 237 (N): H 9.097 9.097 8.024 1.073 RESID 238 (A): N 122.000 122.000 124.034 -2.034 RESID 238 (A): HA 5.409 5.409 5.293 0.116 RESID 238 (A): CA 50.364 50.364 50.727 -0.363 RESID 238 (A): CB 25.070 25.070 21.836 3.234 RESID 238 (A): H 9.885 9.885 8.337 1.548 RESID 239 (F): N 116.707 116.707 121.287 -4.580 RESID 239 (F): HA 6.028 6.028 5.077 0.951 RESID 239 (F): CA 56.217 56.217 56.734 -0.517 RESID 239 (F): CB 44.664 44.664 43.966 0.698 RESID 239 (F): H 9.450 9.450 8.979 0.471 RESID 240 (C): N 126.682 126.682 116.972 9.710 RESID 240 (C): HA 5.622 5.622 5.294 0.328 RESID 240 (C): CA 57.342 57.342 55.639 1.703 RESID 240 (C): CB 32.257 32.257 31.314 0.942 RESID 240 (C): H 11.309 11.309 8.949 2.360 RESID 241 (K): N 117.865 117.865 123.857 -5.992 RESID 241 (K): HA 3.849 3.849 3.863 -0.014 RESID 241 (K): CA 60.070 60.070 60.784 -0.714 RESID 241 (K): CB 32.798 32.798 32.478 0.320 RESID 241 (K): H 8.230 8.230 8.329 -0.099 RESID 242 (K): N 117.949 117.949 118.368 -0.419 RESID 242 (K): HA 3.978 3.978 4.100 -0.122 RESID 242 (K): CA 60.370 60.370 59.036 1.334 RESID 242 (K): CB 32.316 32.316 32.032 0.284 RESID 242 (K): H 7.945 7.945 8.415 -0.470 RESID 243 (C): N 125.305 125.305 117.603 7.702 RESID 243 (C): HA 3.742 3.742 4.231 -0.489 RESID 243 (C): CA 64.827 64.827 62.205 2.622 RESID 243 (C): CB 28.241 28.241 27.174 1.067 RESID 243 (C): H 9.297 9.297 7.994 1.303 RESID 244 (I): N 119.687 119.687 121.532 -1.845 RESID 244 (I): HA 3.607 3.607 4.070 -0.463 RESID 244 (I): CA 65.950 65.950 64.125 1.825 RESID 244 (I): H 7.997 7.997 8.262 -0.265 RESID 245 (L): N 120.280 120.280 121.483 -1.203 RESID 245 (L): HA 3.685 3.685 4.361 -0.676 RESID 245 (L): CA 58.235 58.235 57.610 0.625 RESID 245 (L): CB 41.958 41.958 41.892 0.066 RESID 245 (L): H 8.810 8.810 8.793 0.017 RESID 246 (R): N 116.901 116.901 116.640 0.261 RESID 246 (R): HA 3.817 3.817 4.085 -0.268 RESID 246 (R): CA 58.980 58.980 58.375 0.605 RESID 246 (R): CB 30.600 30.600 30.181 0.419 RESID 246 (R): H 8.086 8.086 7.601 0.485 RESID 247 (N): N 111.200 111.200 116.198 -4.998 RESID 247 (N): HA 4.603 4.603 4.482 0.121 RESID 247 (N): CA 55.808 55.808 54.733 1.075 RESID 247 (N): CB 42.484 42.484 38.966 3.518 RESID 247 (N): H 7.136 7.136 8.112 -0.976 RESID 248 (L): N 118.807 118.807 117.425 1.382 RESID 248 (L): HA 4.814 4.814 4.681 0.133 RESID 248 (L): CA 55.189 55.189 55.025 0.164 RESID 248 (L): CB 43.698 43.698 43.680 0.018 RESID 248 (L): H 8.515 8.515 7.928 0.587 RESID 249 (G): N 108.000 108.000 105.871 2.129 RESID 249 (G): CA 44.628 44.628 44.678 -0.051 RESID 249 (G): H 7.955 7.955 7.813 0.142 RESID 250 (R): N 117.797 117.797 121.709 -3.912 RESID 250 (R): HA 3.843 3.843 4.262 -0.419 RESID 250 (R): CA 58.682 58.682 57.863 0.819 RESID 250 (R): CB 29.860 29.860 30.171 -0.311 RESID 250 (R): H 8.559 8.559 8.644 -0.085 RESID 251 (K): N 120.900 120.900 119.510 1.390 RESID 251 (K): HA 4.156 4.156 4.038 0.118 RESID 251 (K): CA 59.156 59.156 59.755 -0.599 RESID 251 (K): CB 31.360 31.360 31.767 -0.407 RESID 251 (K): H 8.655 8.655 8.591 0.064 RESID 252 (E): N 122.000 122.000 119.125 2.875 RESID 252 (E): HA 4.351 4.351 4.103 0.248 RESID 252 (E): CA 58.582 58.582 58.947 -0.365 RESID 252 (E): CB 28.400 28.400 29.399 -0.999 RESID 252 (E): H 7.705 7.705 8.273 -0.568 RESID 253 (L): N 117.400 117.400 120.597 -3.197 RESID 253 (L): HA 3.917 3.917 3.823 0.094 RESID 253 (L): CA 57.998 57.998 58.044 -0.046 RESID 253 (L): CB 41.482 41.482 41.874 -0.392 RESID 253 (L): H 7.285 7.285 7.695 -0.410 RESID 254 (S): N 112.100 112.100 113.697 -1.597 RESID 254 (S): HA 4.107 4.107 4.131 -0.024 RESID 254 (S): CA 61.603 61.603 61.866 -0.263 RESID 254 (S): CB 62.622 62.622 63.103 -0.481 RESID 254 (S): H 8.326 8.326 7.784 0.542 RESID 255 (T): N 118.151 118.151 118.558 -0.407 RESID 255 (T): HA 4.026 4.026 4.043 -0.017 RESID 255 (T): CA 66.261 66.261 66.722 -0.461 RESID 255 (T): CB 68.735 68.735 68.715 0.020 RESID 255 (T): H 7.972 7.972 7.644 0.328 RESID 256 (I): N 120.100 120.100 122.412 -2.312 RESID 256 (I): HA 3.463 3.463 3.576 -0.113 RESID 256 (I): CA 64.774 64.774 64.855 -0.081 RESID 256 (I): CB 37.741 37.741 37.378 0.363 RESID 256 (I): H 7.868 7.868 8.408 -0.540 RESID 257 (M): N 114.876 114.876 116.452 -1.576 RESID 257 (M): HA 4.211 4.211 4.073 0.138 RESID 257 (M): CA 55.691 55.691 58.501 -2.810 RESID 257 (M): CB 32.000 32.000 32.717 -0.717 RESID 257 (M): H 7.606 7.606 7.236 0.370 RESID 258 (D): N 119.976 119.976 118.858 1.118 RESID 258 (D): HA 4.538 4.538 4.799 -0.261 RESID 258 (D): CA 54.912 54.912 53.943 0.969 RESID 258 (D): CB 41.500 41.500 40.258 1.242 RESID 258 (D): H 7.444 7.444 7.653 -0.209 RESID 259 (E): N 124.388 124.388 120.559 3.829 RESID 259 (E): HA 4.287 4.287 4.584 -0.297 RESID 259 (E): CA 57.571 57.571 55.299 2.272 RESID 259 (E): CB 29.542 29.542 30.209 -0.667 RESID 259 (E): H 8.559 8.559 8.153 0.406 RESID 260 (N): N 117.201 117.201 116.826 0.375 RESID 260 (N): HA 4.742 4.742 4.408 0.334 RESID 260 (N): CA 53.743 53.743 54.050 -0.307 RESID 260 (N): CB 38.918 38.918 36.857 2.061 RESID 260 (N): H 8.673 8.673 8.501 0.172 RESID 261 (N): N 117.900 117.900 113.433 4.467 RESID 261 (N): HA 4.985 4.985 4.285 0.700 RESID 261 (N): CA 52.302 52.302 54.675 -2.373 RESID 261 (N): CB 40.614 40.614 37.672 2.942 RESID 261 (N): H 7.956 7.956 8.719 -0.763 RESID 262 (Q): N 121.500 121.500 115.678 5.822 RESID 262 (Q): HA 4.608 4.608 4.073 0.535 RESID 262 (Q): CA 55.776 55.776 54.736 1.040 RESID 262 (Q): CB 30.558 30.558 29.853 0.705 RESID 262 (Q): H 8.493 8.493 7.730 0.763 RESID 263 (W): N 128.056 128.056 123.683 4.373 RESID 263 (W): HA 4.971 4.971 4.644 0.327 RESID 263 (W): CA 58.097 58.097 57.650 0.447 RESID 263 (W): CB 30.493 30.493 29.477 1.016 RESID 263 (W): H 10.497 10.497 8.380 2.117 RESID 264 (Y): N 126.600 126.600 125.993 0.607 RESID 264 (Y): HA 4.402 4.402 4.289 0.113 RESID 264 (Y): CA 56.671 56.671 59.785 -3.114 RESID 264 (Y): CB 39.008 39.008 39.703 -0.695 RESID 264 (Y): H 7.545 7.545 7.999 -0.454 RESID 265 (C): N 124.622 124.622 114.214 10.408 RESID 265 (C): H 8.586 8.586 8.085 0.501 RESID 266 (Y): HA 4.192 4.192 4.853 -0.661 RESID 266 (Y): CA 57.715 57.715 56.788 0.927 RESID 266 (Y): CB 37.920 37.920 36.736 1.184 RESID 267 (I): N 119.504 119.504 119.818 -0.314 RESID 267 (I): HA 3.950 3.950 4.717 -0.767 RESID 267 (I): CA 61.249 61.249 60.939 0.310 RESID 267 (I): CB 35.533 35.533 38.538 -3.005 RESID 267 (I): H 9.160 9.160 7.518 1.642 RESID 268 (C): N 124.100 124.100 118.409 5.691 RESID 268 (C): HA 3.814 3.814 4.190 -0.376 RESID 268 (C): CA 65.300 65.300 61.709 3.591 RESID 268 (C): CB 29.721 29.721 27.121 2.600 RESID 268 (C): H 7.818 7.818 8.258 -0.440 RESID 269 (H): N 117.127 117.127 111.342 5.785 RESID 269 (H): HA 5.129 5.129 4.669 0.460 RESID 269 (H): CA 52.161 52.161 52.990 -0.829 RESID 269 (H): CB 31.192 31.192 28.906 2.286 RESID 269 (H): H 8.953 8.953 7.800 1.153 RESID 270 (P): HA 4.942 4.942 4.532 0.410 RESID 270 (P): CA 63.308 63.308 63.502 -0.194 RESID 270 (P): CB 32.642 32.642 31.923 0.719 RESID 271 (E): N 123.504 123.504 122.798 0.706 RESID 271 (E): HA 4.020 4.020 4.394 -0.374 RESID 271 (E): CA 61.869 61.869 57.734 4.135 RESID 271 (E): CB 27.051 27.051 28.852 -1.801 RESID 271 (E): H 8.402 8.402 8.298 0.104 RESID 272 (P): HA 4.542 4.542 4.544 -0.002 RESID 272 (P): CA 65.359 65.359 63.565 1.794 RESID 272 (P): CB 32.142 32.142 31.270 0.872 RESID 273 (L): N 112.296 112.296 113.947 -1.651 RESID 273 (L): HA 4.474 4.474 4.924 -0.450 RESID 273 (L): CB 41.542 41.542 41.590 -0.048 RESID 273 (L): H 8.090 8.090 7.403 0.687 RESID 274 (L): N 121.388 121.388 123.295 -1.907 RESID 274 (L): HA 4.027 4.027 3.909 0.118 RESID 274 (L): CA 59.301 59.301 58.849 0.452 RESID 274 (L): CB 42.100 42.100 41.462 0.638 RESID 274 (L): H 7.823 7.823 7.972 -0.149 RESID 275 (D): N 118.600 118.600 118.937 -0.337 RESID 275 (D): HA 4.541 4.541 4.338 0.203 RESID 275 (D): CA 57.703 57.703 57.381 0.322 RESID 275 (D): CB 39.443 39.443 40.504 -1.061 RESID 275 (D): H 8.694 8.694 8.318 0.376 RESID 276 (L): N 123.192 123.192 120.202 2.990 RESID 276 (L): HA 4.392 4.392 3.978 0.414 RESID 276 (L): CA 57.971 57.971 58.169 -0.198 RESID 276 (L): CB 42.542 42.542 42.114 0.428 RESID 276 (L): H 8.013 8.013 7.344 0.669 RESID 277 (V): N 126.898 126.898 118.873 8.025 RESID 277 (V): HA 3.855 3.855 3.696 0.159 RESID 277 (V): CA 66.663 66.663 66.666 -0.003 RESID 277 (V): CB 32.058 32.058 30.930 1.128 RESID 277 (V): H 8.781 8.781 8.101 0.680 RESID 278 (T): N 117.500 117.500 116.585 0.915 RESID 278 (T): HA 4.030 4.030 3.932 0.098 RESID 278 (T): CA 66.589 66.589 67.155 -0.566 RESID 278 (T): CB 68.410 68.410 68.596 -0.186 RESID 278 (T): H 8.722 8.722 8.668 0.054 RESID 279 (A): N 124.700 124.700 124.158 0.542 RESID 279 (A): HA 4.261 4.261 3.999 0.262 RESID 279 (A): CA 55.296 55.296 55.158 0.138 RESID 279 (A): CB 17.949 17.949 18.109 -0.160 RESID 279 (A): H 8.239 8.239 8.182 0.057 RESID 280 (C): N 119.276 119.276 117.575 1.701 RESID 280 (C): HA 4.114 4.114 3.890 0.224 RESID 280 (C): CA 62.103 62.103 63.768 -1.665 RESID 280 (C): CB 26.496 26.496 27.924 -1.428 RESID 280 (C): H 8.128 8.128 7.837 0.291 RESID 281 (N): N 118.000 118.000 118.093 -0.093 RESID 281 (N): HA 4.560 4.560 4.573 -0.013 RESID 281 (N): CA 56.139 56.139 56.549 -0.410 RESID 281 (N): CB 36.965 36.965 37.979 -1.014 RESID 281 (N): H 8.725 8.725 7.983 0.742 RESID 282 (S): N 116.601 116.601 116.602 -0.001 RESID 282 (S): HA 4.363 4.363 4.165 0.198 RESID 282 (S): CA 61.899 61.899 61.450 0.449 RESID 282 (S): CB 62.630 62.630 62.855 -0.225 RESID 282 (S): H 8.542 8.542 7.635 0.907 RESID 283 (V): N 123.272 123.272 121.931 1.341 RESID 283 (V): HA 3.677 3.677 3.552 0.125 RESID 283 (V): CA 66.508 66.508 66.624 -0.116 RESID 283 (V): CB 31.218 31.218 31.576 -0.358 RESID 283 (V): H 7.990 7.990 8.098 -0.108 RESID 284 (F): N 118.594 118.594 119.124 -0.530 RESID 284 (F): HA 4.013 4.013 4.284 -0.271 RESID 284 (F): CA 63.500 63.500 60.995 2.505 RESID 284 (F): CB 38.996 38.996 38.452 0.544 RESID 284 (F): H 8.190 8.190 8.239 -0.049 RESID 285 (E): N 120.905 120.905 120.282 0.623 RESID 285 (E): HA 4.205 4.205 3.974 0.231 RESID 285 (E): CA 59.214 59.214 60.054 -0.840 RESID 285 (E): CB 29.500 29.500 29.440 0.060 RESID 285 (E): H 8.699 8.699 8.789 -0.090 RESID 286 (N): N 117.997 117.997 118.032 -0.035 RESID 286 (N): HA 4.595 4.595 4.662 -0.067 RESID 286 (N): CA 55.615 55.615 56.196 -0.581 RESID 286 (N): CB 38.852 38.852 38.667 0.185 RESID 286 (N): H 8.082 8.082 7.796 0.286 RESID 287 (L): N 120.800 120.800 122.250 -1.450 RESID 287 (L): HA 4.117 4.117 4.321 -0.204 RESID 287 (L): CA 57.798 57.798 58.343 -0.545 RESID 287 (L): H 7.904 7.904 8.522 -0.618 RESID 288 (E): N 118.200 118.200 118.099 0.101 RESID 288 (E): HA 4.079 4.079 3.937 0.142 RESID 288 (E): CA 58.997 58.997 60.052 -1.055 RESID 288 (E): CB 29.242 29.242 29.265 -0.023 RESID 288 (E): H 8.157 8.157 8.755 -0.598 RESID 289 (Q): N 117.400 117.400 119.294 -1.894 RESID 289 (Q): HA 4.174 4.174 4.133 0.041 RESID 289 (Q): CA 57.989 57.989 58.560 -0.572 RESID 289 (Q): CB 28.080 28.080 28.527 -0.447 RESID 289 (Q): H 7.869 7.869 7.562 0.307 RESID 290 (L): N 121.000 121.000 121.822 -0.822 RESID 290 (L): HA 4.173 4.173 4.108 0.065 RESID 290 (L): CA 57.138 57.138 57.856 -0.718 RESID 290 (L): CB 42.000 42.000 41.734 0.266 RESID 290 (L): H 7.968 7.968 7.583 0.385 RESID 291 (L): N 118.900 118.900 116.564 2.336 RESID 291 (L): HA 4.241 4.241 3.990 0.251 RESID 291 (L): CA 56.360 56.360 57.443 -1.083 RESID 291 (L): CB 41.472 41.472 42.309 -0.837 RESID 291 (L): H 8.154 8.154 7.845 0.309 RESID 292 (Q): N 117.993 117.993 115.037 2.956 RESID 292 (Q): HA 4.272 4.272 4.260 0.012 RESID 292 (Q): CA 56.632 56.632 56.710 -0.078 RESID 292 (Q): CB 28.584 28.584 30.025 -1.441 RESID 292 (Q): H 7.896 7.896 7.452 0.444 RESID 293 (Q): N 118.889 118.889 120.473 -1.584 RESID 293 (Q): HA 4.269 4.269 4.445 -0.176 RESID 293 (Q): CA 56.454 56.454 54.955 1.499 RESID 293 (Q): CB 29.069 29.069 29.441 -0.372 RESID 293 (Q): H 8.091 8.091 8.370 -0.279 RESID 294 (N): N 118.604 118.604 124.409 -5.805 RESID 294 (N): HA 4.759 4.759 5.035 -0.276 RESID 294 (N): CA 53.221 53.221 52.649 0.572 RESID 294 (N): CB 38.733 38.733 40.728 -1.995 RESID 294 (N): H 8.273 8.273 8.564 -0.291 RESID 295 (K): N 121.685 121.685 120.139 1.546 RESID 295 (K): HA 4.360 4.360 4.761 -0.401 RESID 295 (K): CA 56.173 56.173 55.619 0.554 RESID 295 (K): CB 32.535 32.535 34.972 -2.437 RESID 295 (K): H 8.089 8.089 8.375 -0.286 N HA C CA CB H RESID 157 (M): ----- -0.305 ----- -0.114 ----- ----- RESID 158 (A): -2.795 -0.480 ----- 0.998 -1.409 -0.301 RESID 159 (D): -0.585 -0.206 ----- 0.359 -0.830 -0.113 RESID 160 (K): 1.328 0.368 ----- ----- ----- -0.359 RESID 161 (R): 2.618 -0.225 ----- ----- ----- -0.364 RESID 162 (G): 0.243 ----- ----- -0.004 ----- 0.347 RESID 163 (D): -1.047 -0.187 ----- 0.465 ----- 0.480 RESID 164 (G): -0.275 ----- ----- 0.447 ----- -0.023 RESID 165 (L): -3.370 -0.399 ----- 0.103 -0.836 0.059 RESID 166 (H): -3.470 -0.129 ----- 0.138 -0.562 -0.046 RESID 167 (G): -5.368 ----- ----- 0.461 ----- -0.135 RESID 168 (I): -4.073 -0.026 ----- 1.043 0.736 -0.231 RESID 169 (V): -1.374 0.323 ----- -0.603 2.674 0.707 RESID 170 (S): -3.391 0.382 ----- -0.197 -0.412 0.490 RESID 171 (C): 0.976 0.021 ----- -0.564 2.857 0.465 RESID 172 (T): 4.073 0.313 ----- 0.488 1.005 0.545 RESID 173 (A): 10.091 0.425 ----- 0.516 3.542 1.581 RESID 174 (C): 0.744 0.521 ----- -1.851 3.859 0.737 RESID 175 (G): 3.822 ----- ----- 0.649 ----- -0.053 RESID 176 (Q): 3.789 -0.056 ----- 1.914 -2.508 0.911 RESID 177 (Q): -0.520 0.348 ----- -0.313 -0.918 0.150 RESID 178 (V): -4.232 0.464 ----- -2.211 ----- 0.816 RESID 179 (N): -2.399 0.637 ----- -2.135 -0.538 0.290 RESID 181 (F): ----- -0.306 ----- -0.004 -1.450 ----- RESID 182 (Q): -2.647 0.123 ----- -1.840 0.467 -0.759 RESID 183 (K): -0.565 -0.603 ----- 1.767 -0.347 0.237 RESID 184 (D): -2.672 -0.439 ----- -0.194 -1.794 0.417 RESID 185 (S): -2.891 -0.045 ----- 1.160 1.755 -0.454 RESID 186 (I): -3.317 -0.065 ----- -0.815 1.310 -0.420 RESID 187 (Y): -2.444 -0.701 ----- 1.333 2.147 1.285 RESID 188 (R): -4.760 -0.149 ----- -1.456 0.809 -0.260 RESID 189 (H): -2.146 -0.337 ----- -0.450 1.268 0.637 RESID 190 (P): ----- -0.250 ----- 0.363 0.631 ----- RESID 191 (S): -3.615 0.593 ----- -2.356 1.779 0.310 RESID 192 (L): 6.881 -0.913 ----- 2.045 1.519 1.643 RESID 193 (Q): -10.716 -0.174 ----- 0.156 -1.822 0.649 RESID 194 (V): -12.202 0.016 ----- -0.969 ----- -1.551 RESID 195 (L): 0.980 0.011 ----- 3.626 0.819 0.618 RESID 196 (I): 7.015 1.526 ----- 0.965 1.383 1.906 RESID 197 (C): 6.680 0.074 ----- 0.694 2.365 1.567 RESID 198 (K): -4.110 -0.180 ----- -0.621 0.264 -0.838 RESID 199 (N): 2.017 -0.065 ----- 0.625 0.093 -0.253 RESID 200 (C): 8.190 0.144 ----- 2.455 1.938 1.438 RESID 201 (F): 1.153 -0.245 ----- 1.905 0.614 1.003 RESID 202 (K): -3.017 -0.207 ----- -1.263 -0.707 0.462 RESID 203 (Y): 0.136 0.204 ----- -1.020 -0.187 0.473 RESID 204 (Y): 3.781 -1.179 ----- 3.248 1.039 1.332 RESID 205 (M): -4.589 0.143 ----- -3.381 -2.619 -0.688 RESID 206 (S): 3.828 -0.486 ----- 1.410 -1.812 -0.646 RESID 207 (D): -4.615 -0.237 ----- -0.473 -0.262 -0.919 RESID 208 (D): -3.661 -0.563 ----- 0.439 -1.320 0.062 RESID 209 (I): 3.397 -0.415 ----- 1.799 0.647 -0.193 RESID 210 (S): 6.045 -0.300 ----- 0.640 -0.284 0.562 RESID 211 (R): -3.027 0.353 ----- -1.584 2.854 -0.181 RESID 212 (D): -2.431 -0.237 ----- -1.343 -3.253 0.115 RESID 213 (S): -0.116 0.146 ----- 0.060 -0.228 0.169 RESID 214 (D): -1.343 -0.029 ----- 0.288 0.493 0.078 RESID 215 (G): 1.533 ----- ----- -0.102 ----- -0.190 RESID 216 (M): 6.338 0.167 ----- -0.528 -3.231 0.775 RESID 217 (D): 5.703 0.174 ----- -0.228 ----- 0.900 RESID 218 (E): -9.700 -0.336 ----- 0.650 ----- 0.069 RESID 219 (Q): -2.644 -0.318 ----- 0.346 ----- -0.659 RESID 220 (C): 4.736 -1.368 ----- 1.183 2.181 -0.408 RESID 221 (R): 6.208 -0.417 ----- -3.120 ----- 0.413 RESID 222 (W): 3.359 -0.170 ----- 0.647 0.826 1.356 RESID 223 (C): 5.834 0.004 ----- 3.221 4.857 1.124 RESID 224 (A): -1.064 0.077 ----- -0.314 -0.082 0.479 RESID 225 (E): -2.376 0.825 ----- -2.630 ----- 0.412 RESID 226 (G): 1.698 ----- ----- -0.262 ----- 1.321 RESID 227 (G): -0.448 ----- ----- 1.008 ----- -0.692 RESID 228 (N): 4.925 0.652 ----- -0.557 -0.452 0.399 RESID 229 (L): 0.231 -0.599 ----- 0.850 -1.755 0.893 RESID 230 (I): 2.158 0.198 ----- 0.711 -2.436 0.256 RESID 231 (C): -2.184 -0.520 ----- 0.617 0.799 0.249 RESID 232 (C): 1.191 -0.595 ----- 4.492 1.376 -0.125 RESID 233 (D): -1.353 0.053 ----- 2.732 1.044 -0.007 RESID 234 (F): 5.047 -0.133 ----- 1.588 1.542 2.980 RESID 235 (C): 6.497 0.391 ----- -0.216 3.770 0.365 RESID 236 (H): -7.423 0.817 ----- -1.383 1.990 -1.471 RESID 237 (N): 3.567 0.054 ----- 3.175 ----- 1.073 RESID 238 (A): -2.034 0.116 ----- -0.363 3.234 1.548 RESID 239 (F): -4.580 0.951 ----- -0.517 0.698 0.471 RESID 240 (C): 9.710 0.328 ----- 1.703 0.942 2.360 RESID 241 (K): -5.992 -0.014 ----- -0.714 0.320 -0.099 RESID 242 (K): -0.419 -0.122 ----- 1.334 0.284 -0.470 RESID 243 (C): 7.702 -0.489 ----- 2.622 1.067 1.303 RESID 244 (I): -1.845 -0.463 ----- 1.825 ----- -0.265 RESID 245 (L): -1.203 -0.676 ----- 0.625 0.066 0.017 RESID 246 (R): 0.261 -0.268 ----- 0.605 0.419 0.485 RESID 247 (N): -4.998 0.121 ----- 1.075 3.518 -0.976 RESID 248 (L): 1.382 0.133 ----- 0.164 0.018 0.587 RESID 249 (G): 2.129 ----- ----- -0.051 ----- 0.142 RESID 250 (R): -3.912 -0.419 ----- 0.819 -0.311 -0.085 RESID 251 (K): 1.390 0.118 ----- -0.599 -0.407 0.064 RESID 252 (E): 2.875 0.248 ----- -0.365 -0.999 -0.568 RESID 253 (L): -3.197 0.094 ----- -0.046 -0.392 -0.410 RESID 254 (S): -1.597 -0.024 ----- -0.263 -0.481 0.542 RESID 255 (T): -0.407 -0.017 ----- -0.461 0.020 0.328 RESID 256 (I): -2.312 -0.113 ----- -0.081 0.363 -0.540 RESID 257 (M): -1.576 0.138 ----- -2.810 -0.717 0.370 RESID 258 (D): 1.118 -0.261 ----- 0.969 1.242 -0.209 RESID 259 (E): 3.829 -0.297 ----- 2.272 -0.667 0.406 RESID 260 (N): 0.375 0.334 ----- -0.307 2.061 0.172 RESID 261 (N): 4.467 0.700 ----- -2.373 2.942 -0.763 RESID 262 (Q): 5.822 0.535 ----- 1.040 0.705 0.763 RESID 263 (W): 4.373 0.327 ----- 0.447 1.016 2.117 RESID 264 (Y): 0.607 0.113 ----- -3.114 -0.695 -0.454 RESID 265 (C): 10.408 ----- ----- ----- ----- 0.501 RESID 266 (Y): ----- -0.661 ----- 0.927 1.184 ----- RESID 267 (I): -0.314 -0.767 ----- 0.310 -3.005 1.642 RESID 268 (C): 5.691 -0.376 ----- 3.591 2.600 -0.440 RESID 269 (H): 5.785 0.460 ----- -0.829 2.286 1.153 RESID 270 (P): ----- 0.410 ----- -0.194 0.719 ----- RESID 271 (E): 0.706 -0.374 ----- 4.135 -1.801 0.104 RESID 272 (P): ----- -0.002 ----- 1.794 0.872 ----- RESID 273 (L): -1.651 -0.450 ----- ----- -0.048 0.687 RESID 274 (L): -1.907 0.118 ----- 0.452 0.638 -0.149 RESID 275 (D): -0.337 0.203 ----- 0.322 -1.061 0.376 RESID 276 (L): 2.990 0.414 ----- -0.198 0.428 0.669 RESID 277 (V): 8.025 0.159 ----- -0.003 1.128 0.680 RESID 278 (T): 0.915 0.098 ----- -0.566 -0.186 0.054 RESID 279 (A): 0.542 0.262 ----- 0.138 -0.160 0.057 RESID 280 (C): 1.701 0.224 ----- -1.665 -1.428 0.291 RESID 281 (N): -0.093 -0.013 ----- -0.410 -1.014 0.742 RESID 282 (S): -0.001 0.198 ----- 0.449 -0.225 0.907 RESID 283 (V): 1.341 0.125 ----- -0.116 -0.358 -0.108 RESID 284 (F): -0.530 -0.271 ----- 2.505 0.544 -0.049 RESID 285 (E): 0.623 0.231 ----- -0.840 0.060 -0.090 RESID 286 (N): -0.035 -0.067 ----- -0.581 0.185 0.286 RESID 287 (L): -1.450 -0.204 ----- -0.545 ----- -0.618 RESID 288 (E): 0.101 0.142 ----- -1.055 -0.023 -0.598 RESID 289 (Q): -1.894 0.041 ----- -0.572 -0.447 0.307 RESID 290 (L): -0.822 0.065 ----- -0.718 0.266 0.385 RESID 291 (L): 2.336 0.251 ----- -1.083 -0.837 0.309 RESID 292 (Q): 2.956 0.012 ----- -0.078 -1.441 0.444 RESID 293 (Q): -1.584 -0.176 ----- 1.499 -0.372 -0.279 RESID 294 (N): -5.805 -0.276 ----- 0.572 -1.995 -0.291 RESID 295 (K): 1.546 -0.401 ----- 0.554 -2.437 -0.286 DATA CS_STAT_INFO N RMS: 4.063 ppm Count: 132 Average Difference: -0.326 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 146 Average Difference: -0.003 +/- 0.410 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: 1.448 ppm Count: 135 Average Difference: -0.229 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 116 Average Difference: -0.279 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.778 ppm Count: 132 Average Difference: -0.279 +/- 0.730 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.667 -0.280 RESID 156 (A): CA 52.445 52.445 52.400 0.045 RESID 156 (A): CB 19.256 19.256 19.826 -0.570 RESID 157 (M): HA 4.476 4.476 4.721 -0.245 RESID 157 (M): CA 55.401 55.401 55.427 -0.026 RESID 158 (A): N 124.828 124.828 126.403 -1.575 RESID 158 (A): HA 4.314 4.314 4.698 -0.384 RESID 158 (A): CA 52.511 52.511 51.838 0.673 RESID 158 (A): CB 19.001 19.001 20.317 -1.315 RESID 158 (A): H 8.382 8.382 8.412 -0.030 RESID 159 (D): N 119.418 119.418 120.569 -1.151 RESID 159 (D): HA 4.590 4.590 4.868 -0.278 RESID 159 (D): CA 54.136 54.136 53.637 0.499 RESID 159 (D): CB 41.015 41.015 42.674 -1.659 RESID 159 (D): H 8.312 8.312 8.295 0.017 RESID 160 (K): N 121.604 121.604 119.542 2.062 RESID 160 (K): HA 4.343 4.343 4.508 -0.165 RESID 160 (K): H 8.274 8.274 8.157 0.117 RESID 161 (R): N 121.611 121.611 121.374 0.237 RESID 161 (R): HA 4.327 4.327 4.477 -0.150 RESID 161 (R): H 8.430 8.430 8.682 -0.252 RESID 162 (G): N 109.606 109.606 111.820 -2.214 RESID 162 (G): CA 45.047 45.047 44.741 0.306 RESID 162 (G): H 8.473 8.473 8.753 -0.280 RESID 163 (D): N 120.187 120.187 120.616 -0.429 RESID 163 (D): HA 4.649 4.649 4.789 -0.140 RESID 163 (D): CA 54.151 54.151 52.438 1.714 RESID 163 (D): H 8.296 8.296 8.008 0.288 RESID 164 (G): N 108.816 108.816 109.011 -0.195 RESID 164 (G): CA 45.367 45.367 45.114 0.253 RESID 164 (G): H 8.458 8.458 8.258 0.200 RESID 165 (L): N 121.195 121.195 119.349 1.846 RESID 165 (L): HA 4.316 4.316 4.601 -0.285 RESID 165 (L): CA 55.000 55.000 55.068 -0.068 RESID 165 (L): CB 41.932 41.932 44.691 -2.760 RESID 165 (L): H 8.137 8.137 7.725 0.412 RESID 166 (H): N 119.387 119.387 124.719 -5.332 RESID 166 (H): HA 4.655 4.655 4.813 -0.158 RESID 166 (H): CA 56.269 56.269 55.631 0.638 RESID 166 (H): CB 30.697 30.697 29.603 1.094 RESID 166 (H): H 8.270 8.270 8.896 -0.626 RESID 167 (G): N 109.899 109.899 111.064 -1.165 RESID 167 (G): CA 45.105 45.105 45.292 -0.187 RESID 167 (G): H 8.276 8.276 8.347 -0.071 RESID 168 (I): N 119.597 119.597 122.626 -3.029 RESID 168 (I): HA 4.323 4.323 3.886 0.437 RESID 168 (I): CA 60.600 60.600 61.448 -0.848 RESID 168 (I): CB 38.950 38.950 38.532 0.418 RESID 168 (I): H 7.962 7.962 7.702 0.260 RESID 169 (V): N 127.578 127.578 125.816 1.762 RESID 169 (V): HA 4.280 4.280 4.025 0.255 RESID 169 (V): CA 61.317 61.317 63.175 -1.858 RESID 169 (V): CB 33.402 33.402 31.313 2.089 RESID 169 (V): H 9.011 9.011 8.366 0.645 RESID 170 (S): N 118.596 118.596 120.003 -1.407 RESID 170 (S): HA 5.140 5.140 4.707 0.433 RESID 170 (S): CA 55.985 55.985 56.068 -0.083 RESID 170 (S): CB 65.261 65.261 65.483 -0.222 RESID 170 (S): H 8.242 8.242 8.045 0.197 RESID 171 (C): N 123.783 123.783 122.736 1.047 RESID 171 (C): HA 4.181 4.181 4.157 0.024 RESID 171 (C): CA 59.844 59.844 60.481 -0.637 RESID 171 (C): CB 31.373 31.373 28.768 2.605 RESID 171 (C): H 8.894 8.894 8.493 0.401 RESID 172 (T): N 121.703 121.703 117.687 4.016 RESID 172 (T): HA 4.386 4.386 4.077 0.309 RESID 172 (T): CA 64.667 64.667 64.048 0.619 RESID 172 (T): CB 69.498 69.498 68.529 0.968 RESID 172 (T): H 8.788 8.788 8.305 0.483 RESID 173 (A): N 131.364 131.364 121.292 10.072 RESID 173 (A): HA 4.496 4.496 4.126 0.370 RESID 173 (A): CA 54.025 54.025 53.375 0.650 RESID 173 (A): CB 22.182 22.182 18.767 3.415 RESID 173 (A): H 9.680 9.680 8.127 1.553 RESID 174 (C): N 115.498 115.498 114.849 0.649 RESID 174 (C): HA 4.968 4.968 4.646 0.322 RESID 174 (C): CA 58.094 58.094 59.568 -1.474 RESID 174 (C): CB 33.244 33.244 28.523 4.721 RESID 174 (C): H 8.470 8.470 7.987 0.483 RESID 175 (G): N 112.464 112.464 109.177 3.287 RESID 175 (G): CA 45.706 45.706 44.947 0.759 RESID 175 (G): H 7.884 7.884 8.007 -0.123 RESID 176 (Q): N 121.784 121.784 118.131 3.653 RESID 176 (Q): HA 4.376 4.376 4.516 -0.140 RESID 176 (Q): CA 56.291 56.291 54.328 1.964 RESID 176 (Q): CB 29.341 29.341 32.303 -2.962 RESID 176 (Q): H 8.723 8.723 7.976 0.747 RESID 177 (Q): N 122.900 122.900 122.018 0.882 RESID 177 (Q): HA 4.530 4.530 4.429 0.101 RESID 177 (Q): CA 56.550 56.550 56.193 0.357 RESID 177 (Q): CB 28.460 28.460 29.049 -0.589 RESID 177 (Q): H 8.721 8.721 8.511 0.210 RESID 178 (V): N 121.000 121.000 124.254 -3.254 RESID 178 (V): HA 4.524 4.524 3.984 0.540 RESID 178 (V): CA 59.877 59.877 62.084 -2.207 RESID 178 (V): H 8.689 8.689 7.712 0.977 RESID 179 (N): N 121.392 121.392 124.345 -2.953 RESID 179 (N): HA 4.876 4.876 4.371 0.505 RESID 179 (N): CA 52.149 52.149 54.857 -2.708 RESID 179 (N): CB 37.977 37.977 38.303 -0.326 RESID 179 (N): H 8.635 8.635 8.086 0.549 RESID 181 (F): HA 4.460 4.460 4.663 -0.203 RESID 181 (F): CA 56.998 56.998 56.969 0.029 RESID 181 (F): CB 38.393 38.393 39.784 -1.391 RESID 182 (Q): N 119.300 119.300 121.612 -2.312 RESID 182 (Q): HA 4.518 4.518 4.438 0.080 RESID 182 (Q): CA 54.342 54.342 56.534 -2.192 RESID 182 (Q): CB 30.350 30.350 30.069 0.281 RESID 182 (Q): H 7.494 7.494 8.301 -0.807 RESID 183 (K): N 124.516 124.516 124.889 -0.373 RESID 183 (K): HA 3.922 3.922 4.546 -0.624 RESID 183 (K): CA 58.312 58.312 56.402 1.910 RESID 183 (K): CB 32.286 32.286 32.615 -0.329 RESID 183 (K): H 8.779 8.779 8.512 0.267 RESID 184 (D): N 116.500 116.500 119.403 -2.903 RESID 184 (D): HA 4.459 4.459 4.859 -0.400 RESID 184 (D): CA 54.536 54.536 54.682 -0.146 RESID 184 (D): CB 39.971 39.971 41.186 -1.215 RESID 184 (D): H 8.556 8.556 8.087 0.469 RESID 185 (S): N 111.505 111.505 115.533 -4.028 RESID 185 (S): HA 4.695 4.695 4.693 0.002 RESID 185 (S): CA 59.747 59.747 58.155 1.592 RESID 185 (S): CB 65.198 65.198 63.429 1.769 RESID 185 (S): H 7.933 7.933 8.486 -0.553 RESID 186 (I): N 113.394 113.394 116.739 -3.345 RESID 186 (I): HA 4.886 4.886 4.998 -0.112 RESID 186 (I): CA 59.579 59.579 60.462 -0.883 RESID 186 (I): CB 41.812 41.812 40.461 1.351 RESID 186 (I): H 7.105 7.105 7.580 -0.475 RESID 187 (Y): N 119.098 119.098 120.813 -1.715 RESID 187 (Y): HA 4.523 4.523 5.289 -0.766 RESID 187 (Y): CA 57.260 57.260 56.592 0.668 RESID 187 (Y): CB 43.440 43.440 41.654 1.786 RESID 187 (Y): H 8.954 8.954 7.836 1.118 RESID 188 (R): N 118.502 118.502 122.037 -3.535 RESID 188 (R): HA 4.637 4.637 4.835 -0.198 RESID 188 (R): CA 54.752 54.752 55.965 -1.213 RESID 188 (R): CB 31.251 31.251 30.047 1.204 RESID 188 (R): H 8.412 8.412 8.576 -0.164 RESID 189 (H): N 126.596 126.596 126.722 -0.126 RESID 189 (H): HA 4.592 4.592 4.864 -0.272 RESID 189 (H): CA 55.721 55.721 56.101 -0.380 RESID 189 (H): CB 32.472 32.472 31.006 1.466 RESID 189 (H): H 9.813 9.813 9.141 0.672 RESID 190 (P): HA 4.298 4.298 4.559 -0.261 RESID 190 (P): CA 65.276 65.276 64.957 0.319 RESID 190 (P): CB 32.851 32.851 32.180 0.671 RESID 191 (S): N 110.003 110.003 113.871 -3.868 RESID 191 (S): HA 4.918 4.918 4.305 0.613 RESID 191 (S): CA 59.031 59.031 60.955 -1.924 RESID 191 (S): CB 65.104 65.104 63.314 1.790 RESID 191 (S): H 8.934 8.934 8.528 0.406 RESID 192 (L): N 120.959 120.959 113.700 7.259 RESID 192 (L): HA 4.129 4.129 4.867 -0.738 RESID 192 (L): CA 55.146 55.146 53.291 1.855 RESID 192 (L): CB 43.996 43.996 42.570 1.426 RESID 192 (L): H 8.649 8.649 7.074 1.575 RESID 193 (Q): N 108.600 108.600 119.598 -10.998 RESID 193 (Q): HA 3.905 3.905 4.081 -0.176 RESID 193 (Q): CA 56.814 56.814 56.611 0.203 RESID 193 (Q): CB 25.034 25.034 26.890 -1.856 RESID 193 (Q): H 8.465 8.465 7.875 0.590 RESID 194 (V): N 105.325 105.325 117.460 -12.135 RESID 194 (V): HA 4.550 4.550 4.537 0.013 RESID 194 (V): CA 58.641 58.641 59.531 -0.890 RESID 194 (V): H 6.256 6.256 7.782 -1.526 RESID 195 (L): N 123.100 123.100 121.678 1.422 RESID 195 (L): HA 4.816 4.816 4.806 0.010 RESID 195 (L): CA 58.182 58.182 54.495 3.687 RESID 195 (L): CB 43.570 43.570 43.137 0.433 RESID 195 (L): H 9.154 9.154 8.517 0.637 RESID 196 (I): N 124.396 124.396 116.836 7.560 RESID 196 (I): HA 6.352 6.352 4.832 1.520 RESID 196 (I): CA 59.230 59.230 58.334 0.896 RESID 196 (I): CB 43.270 43.270 41.866 1.404 RESID 196 (I): H 9.766 9.766 7.828 1.938 RESID 197 (C): N 121.500 121.500 114.895 6.605 RESID 197 (C): HA 5.262 5.262 5.190 0.072 RESID 197 (C): CA 56.703 56.703 56.056 0.646 RESID 197 (C): CB 33.300 33.300 31.322 1.978 RESID 197 (C): H 9.882 9.882 8.290 1.592 RESID 198 (K): N 117.995 117.995 121.777 -3.782 RESID 198 (K): HA 3.989 3.989 4.149 -0.160 RESID 198 (K): CA 59.660 59.660 60.092 -0.432 RESID 198 (K): CB 32.700 32.700 32.214 0.486 RESID 198 (K): H 8.089 8.089 8.741 -0.652 RESID 199 (N): N 119.200 119.200 117.302 1.898 RESID 199 (N): HA 4.514 4.514 4.610 -0.096 RESID 199 (N): CA 56.720 56.720 55.911 0.809 RESID 199 (N): CB 38.167 38.167 38.036 0.131 RESID 199 (N): H 8.356 8.356 8.667 -0.311 RESID 200 (C): N 126.600 126.600 119.381 7.219 RESID 200 (C): HA 4.181 4.181 3.975 0.206 RESID 200 (C): CA 65.495 65.495 63.263 2.232 RESID 200 (C): CB 28.182 28.182 26.142 2.040 RESID 200 (C): H 9.189 9.189 7.813 1.376 RESID 201 (F): N 121.962 121.962 120.337 1.625 RESID 201 (F): HA 3.870 3.870 4.142 -0.272 RESID 201 (F): CA 62.269 62.269 60.837 1.432 RESID 201 (F): CB 39.167 39.167 38.524 0.643 RESID 201 (F): H 8.826 8.826 8.276 0.550 RESID 202 (K): N 117.400 117.400 120.443 -3.043 RESID 202 (K): HA 3.698 3.698 3.927 -0.229 RESID 202 (K): CA 58.952 58.952 60.138 -1.186 RESID 202 (K): CB 31.542 31.542 32.293 -0.751 RESID 202 (K): H 8.512 8.512 8.028 0.484 RESID 203 (Y): N 120.400 120.400 120.603 -0.203 RESID 203 (Y): HA 4.414 4.414 4.171 0.243 RESID 203 (Y): CA 60.772 60.772 62.114 -1.342 RESID 203 (Y): CB 38.446 38.446 38.568 -0.122 RESID 203 (Y): H 8.133 8.133 7.817 0.316 RESID 204 (Y): N 121.783 121.783 118.075 3.708 RESID 204 (Y): HA 3.495 3.495 4.538 -1.043 RESID 204 (Y): CA 61.950 61.950 59.066 2.884 RESID 204 (Y): CB 38.492 38.492 37.513 0.979 RESID 204 (Y): H 8.765 8.765 7.584 1.181 RESID 205 (M): N 110.800 110.800 116.489 -5.689 RESID 205 (M): HA 4.349 4.349 4.095 0.254 RESID 205 (M): CA 53.505 53.505 58.350 -4.845 RESID 205 (M): CB 30.384 30.384 33.033 -2.649 RESID 205 (M): H 7.771 7.771 8.532 -0.761 RESID 206 (S): N 116.800 116.800 113.034 3.766 RESID 206 (S): HA 3.919 3.919 4.440 -0.521 RESID 206 (S): CA 61.621 61.621 60.233 1.388 RESID 206 (S): CB 62.611 62.611 64.308 -1.697 RESID 206 (S): H 7.581 7.581 8.206 -0.625 RESID 207 (D): N 117.400 117.400 121.820 -4.420 RESID 207 (D): HA 4.572 4.572 4.751 -0.179 RESID 207 (D): CA 53.099 53.099 53.443 -0.344 RESID 207 (D): CB 43.188 43.188 43.254 -0.066 RESID 207 (D): H 7.085 7.085 7.945 -0.860 RESID 208 (D): N 119.405 119.405 123.045 -3.640 RESID 208 (D): HA 4.389 4.389 4.925 -0.536 RESID 208 (D): CA 53.900 53.900 53.297 0.604 RESID 208 (D): CB 41.349 41.349 43.056 -1.707 RESID 208 (D): H 8.439 8.439 8.383 0.056 RESID 209 (I): N 124.698 124.698 121.784 2.914 RESID 209 (I): HA 4.000 4.000 4.445 -0.445 RESID 209 (I): CA 62.278 62.278 59.409 2.869 RESID 209 (I): CB 39.291 39.291 37.206 2.085 RESID 209 (I): H 8.128 8.128 8.472 -0.344 RESID 210 (S): N 126.703 126.703 121.087 5.616 RESID 210 (S): HA 4.365 4.365 4.366 -0.001 RESID 210 (S): CA 57.769 57.769 58.677 -0.908 RESID 210 (S): CB 64.991 64.991 64.208 0.783 RESID 210 (S): H 8.815 8.815 8.473 0.342 RESID 211 (R): N 116.885 116.885 119.919 -3.034 RESID 211 (R): HA 5.042 5.042 3.881 1.161 RESID 211 (R): CA 54.400 54.400 58.425 -4.025 RESID 211 (R): CB 34.284 34.284 29.525 4.759 RESID 211 (R): H 8.365 8.365 8.654 -0.289 RESID 212 (D): N 121.982 121.982 115.938 6.044 RESID 212 (D): HA 4.615 4.615 4.313 0.302 RESID 212 (D): CA 52.222 52.222 56.921 -4.699 RESID 212 (D): CB 41.502 41.502 39.707 1.795 RESID 212 (D): H 8.706 8.706 8.504 0.202 RESID 213 (S): N 114.164 114.164 115.969 -1.805 RESID 213 (S): HA 4.212 4.212 4.173 0.039 RESID 213 (S): CA 60.840 60.840 60.786 0.054 RESID 213 (S): CB 62.714 62.714 63.072 -0.358 RESID 213 (S): H 8.687 8.687 8.119 0.568 RESID 214 (D): N 120.899 120.899 121.285 -0.386 RESID 214 (D): HA 4.825 4.825 4.727 0.098 RESID 214 (D): CA 54.211 54.211 53.535 0.676 RESID 214 (D): CB 41.558 41.558 39.880 1.678 RESID 214 (D): H 8.193 8.193 7.844 0.349 RESID 215 (G): N 108.300 108.300 108.226 0.074 RESID 215 (G): CA 45.397 45.397 45.934 -0.537 RESID 215 (G): H 8.234 8.234 8.251 -0.017 RESID 216 (M): N 120.002 120.002 118.350 1.652 RESID 216 (M): HA 4.972 4.972 4.623 0.349 RESID 216 (M): CA 53.151 53.151 53.692 -0.541 RESID 216 (M): CB 32.311 32.311 33.838 -1.527 RESID 216 (M): H 8.376 8.376 7.535 0.841 RESID 217 (D): N 127.300 127.300 120.085 7.215 RESID 217 (D): HA 4.966 4.966 4.454 0.512 RESID 217 (D): CA 55.569 55.569 55.039 0.530 RESID 217 (D): H 9.368 9.368 8.107 1.261 RESID 218 (E): N 114.400 114.400 124.244 -9.844 RESID 218 (E): HA 4.156 4.156 4.481 -0.325 RESID 218 (E): CA 55.850 55.850 55.750 0.100 RESID 218 (E): H 8.583 8.583 8.706 -0.123 RESID 219 (Q): N 115.500 115.500 117.064 -1.564 RESID 219 (Q): HA 4.311 4.311 4.549 -0.238 RESID 219 (Q): CA 55.346 55.346 55.089 0.257 RESID 219 (Q): H 7.158 7.158 7.773 -0.615 RESID 220 (C): N 122.600 122.600 117.679 4.921 RESID 220 (C): HA 4.077 4.077 5.180 -1.103 RESID 220 (C): CA 57.529 57.529 56.329 1.200 RESID 220 (C): CB 31.972 31.972 30.799 1.173 RESID 220 (C): H 8.248 8.248 8.338 -0.090 RESID 221 (R): N 130.363 130.363 123.852 6.511 RESID 221 (R): HA 4.067 4.067 4.495 -0.428 RESID 221 (R): CA 55.016 55.016 57.501 -2.485 RESID 221 (R): H 9.145 9.145 8.566 0.579 RESID 222 (W): N 124.200 124.200 120.575 3.625 RESID 222 (W): HA 4.436 4.436 4.710 -0.274 RESID 222 (W): CA 60.080 60.080 59.466 0.614 RESID 222 (W): CB 31.194 31.194 30.347 0.847 RESID 222 (W): H 9.689 9.689 8.221 1.468 RESID 223 (C): N 116.297 116.297 111.183 5.114 RESID 223 (C): HA 5.091 5.091 5.162 -0.071 RESID 223 (C): CA 59.102 59.102 56.467 2.635 RESID 223 (C): CB 32.338 32.338 27.041 5.296 RESID 223 (C): H 8.822 8.822 7.778 1.044 RESID 224 (A): N 123.112 123.112 123.327 -0.215 RESID 224 (A): HA 4.406 4.406 4.281 0.125 RESID 224 (A): CA 52.851 52.851 53.532 -0.681 RESID 224 (A): CB 17.720 17.720 17.676 0.044 RESID 224 (A): H 8.787 8.787 8.147 0.640 RESID 225 (E): N 118.300 118.300 120.350 -2.050 RESID 225 (E): HA 5.308 5.308 4.481 0.827 RESID 225 (E): CA 53.299 53.299 55.688 -2.389 RESID 225 (E): H 8.541 8.541 8.192 0.349 RESID 226 (G): N 111.995 111.995 109.788 2.207 RESID 226 (G): CA 44.403 44.403 44.576 -0.173 RESID 226 (G): H 9.837 9.837 8.467 1.370 RESID 227 (G): N 106.600 106.600 107.320 -0.720 RESID 227 (G): CA 44.971 44.971 44.044 0.927 RESID 227 (G): H 7.772 7.772 8.389 -0.617 RESID 228 (N): N 124.277 124.277 119.192 5.085 RESID 228 (N): HA 5.081 5.081 4.463 0.618 RESID 228 (N): CA 53.100 53.100 53.881 -0.781 RESID 228 (N): CB 38.084 38.084 38.365 -0.281 RESID 228 (N): H 8.876 8.876 8.538 0.338 RESID 229 (L): N 123.050 123.050 122.138 0.912 RESID 229 (L): HA 4.600 4.600 4.855 -0.255 RESID 229 (L): CA 54.362 54.362 53.402 0.960 RESID 229 (L): CB 43.500 43.500 43.155 0.345 RESID 229 (L): H 8.901 8.901 8.068 0.833 RESID 230 (I): N 123.552 123.552 123.434 0.118 RESID 230 (I): HA 4.485 4.485 4.037 0.448 RESID 230 (I): CA 60.700 60.700 61.989 -1.289 RESID 230 (I): CB 37.399 37.399 37.931 -0.532 RESID 230 (I): H 9.406 9.406 9.227 0.179 RESID 231 (C): N 124.637 124.637 123.860 0.777 RESID 231 (C): HA 4.875 4.875 5.641 -0.766 RESID 231 (C): CA 58.359 58.359 56.747 1.612 RESID 231 (C): CB 29.434 29.434 29.483 -0.049 RESID 231 (C): H 8.809 8.809 8.310 0.499 RESID 232 (C): N 125.697 125.697 122.831 2.866 RESID 232 (C): HA 4.284 4.284 4.791 -0.507 RESID 232 (C): CA 61.884 61.884 58.502 3.382 RESID 232 (C): CB 31.170 31.170 29.970 1.200 RESID 232 (C): H 8.579 8.579 8.875 -0.296 RESID 233 (D): N 123.600 123.600 126.801 -3.201 RESID 233 (D): HA 4.757 4.757 4.694 0.063 RESID 233 (D): CA 56.989 56.989 54.240 2.749 RESID 233 (D): CB 41.629 41.629 39.924 1.705 RESID 233 (D): H 8.577 8.577 8.053 0.524 RESID 234 (F): N 122.100 122.100 117.139 4.961 RESID 234 (F): HA 4.526 4.526 4.576 -0.050 RESID 234 (F): CA 59.909 59.909 58.304 1.605 RESID 234 (F): CB 41.849 41.849 40.048 1.801 RESID 234 (F): H 10.432 10.432 7.359 3.073 RESID 235 (C): N 124.300 124.300 117.685 6.615 RESID 235 (C): HA 5.156 5.156 4.688 0.468 RESID 235 (C): CA 58.045 58.045 58.007 0.038 RESID 235 (C): CB 31.407 31.407 27.743 3.664 RESID 235 (C): H 8.476 8.476 8.020 0.456 RESID 236 (H): N 112.598 112.598 118.947 -6.349 RESID 236 (H): HA 4.983 4.983 4.159 0.824 RESID 236 (H): CA 55.398 55.398 56.828 -1.429 RESID 236 (H): CB 30.257 30.257 27.668 2.589 RESID 236 (H): H 6.699 6.699 8.074 -1.375 RESID 237 (N): N 123.600 123.600 118.941 4.659 RESID 237 (N): HA 4.801 4.801 5.115 -0.314 RESID 237 (N): CA 55.616 55.616 52.828 2.788 RESID 237 (N): H 9.097 9.097 7.959 1.138 RESID 238 (A): N 122.000 122.000 124.221 -2.221 RESID 238 (A): HA 5.409 5.409 5.277 0.132 RESID 238 (A): CA 50.364 50.364 50.154 0.210 RESID 238 (A): CB 25.070 25.070 22.316 2.754 RESID 238 (A): H 9.885 9.885 8.208 1.677 RESID 239 (F): N 116.707 116.707 121.231 -4.524 RESID 239 (F): HA 6.028 6.028 5.143 0.885 RESID 239 (F): CA 56.217 56.217 56.648 -0.431 RESID 239 (F): CB 44.664 44.664 43.047 1.617 RESID 239 (F): H 9.450 9.450 9.140 0.310 RESID 240 (C): N 126.682 126.682 124.608 2.074 RESID 240 (C): HA 5.622 5.622 4.693 0.929 RESID 240 (C): CA 57.342 57.342 57.878 -0.536 RESID 240 (C): CB 32.257 32.257 29.111 3.146 RESID 240 (C): H 11.309 11.309 9.437 1.872 RESID 241 (K): N 117.865 117.865 124.114 -6.249 RESID 241 (K): HA 3.849 3.849 3.926 -0.077 RESID 241 (K): CA 60.070 60.070 60.218 -0.148 RESID 241 (K): CB 32.798 32.798 32.474 0.324 RESID 241 (K): H 8.230 8.230 8.840 -0.610 RESID 242 (K): N 117.949 117.949 118.406 -0.457 RESID 242 (K): HA 3.978 3.978 4.107 -0.129 RESID 242 (K): CA 60.370 60.370 58.954 1.416 RESID 242 (K): CB 32.316 32.316 32.019 0.297 RESID 242 (K): H 7.945 7.945 8.505 -0.560 RESID 243 (C): N 125.305 125.305 117.676 7.629 RESID 243 (C): HA 3.742 3.742 4.261 -0.519 RESID 243 (C): CA 64.827 64.827 62.948 1.879 RESID 243 (C): CB 28.241 28.241 27.067 1.174 RESID 243 (C): H 9.297 9.297 7.597 1.700 RESID 244 (I): N 119.687 119.687 121.384 -1.697 RESID 244 (I): HA 3.607 3.607 3.903 -0.296 RESID 244 (I): CA 65.950 65.950 65.657 0.293 RESID 244 (I): H 7.997 7.997 7.658 0.339 RESID 245 (L): N 120.280 120.280 121.027 -0.747 RESID 245 (L): HA 3.685 3.685 4.311 -0.626 RESID 245 (L): CA 58.235 58.235 57.562 0.673 RESID 245 (L): CB 41.958 41.958 42.052 -0.094 RESID 245 (L): H 8.810 8.810 8.779 0.031 RESID 246 (R): N 116.901 116.901 115.204 1.697 RESID 246 (R): HA 3.817 3.817 4.135 -0.318 RESID 246 (R): CA 58.980 58.980 57.701 1.279 RESID 246 (R): CB 30.600 30.600 30.276 0.324 RESID 246 (R): H 8.086 8.086 7.617 0.469 RESID 247 (N): N 111.200 111.200 116.471 -5.271 RESID 247 (N): HA 4.603 4.603 4.480 0.123 RESID 247 (N): CA 55.808 55.808 54.662 1.146 RESID 247 (N): CB 42.484 42.484 39.022 3.462 RESID 247 (N): H 7.136 7.136 8.196 -1.060 RESID 248 (L): N 118.807 118.807 117.056 1.751 RESID 248 (L): HA 4.814 4.814 4.336 0.478 RESID 248 (L): CA 55.189 55.189 54.933 0.256 RESID 248 (L): CB 43.698 43.698 43.725 -0.027 RESID 248 (L): H 8.515 8.515 7.937 0.578 RESID 249 (G): N 108.000 108.000 105.787 2.213 RESID 249 (G): CA 44.628 44.628 44.634 -0.006 RESID 249 (G): H 7.955 7.955 7.662 0.293 RESID 250 (R): N 117.797 117.797 121.896 -4.099 RESID 250 (R): HA 3.843 3.843 4.263 -0.420 RESID 250 (R): CA 58.682 58.682 58.194 0.488 RESID 250 (R): CB 29.860 29.860 30.285 -0.425 RESID 250 (R): H 8.559 8.559 8.736 -0.177 RESID 251 (K): N 120.900 120.900 119.511 1.389 RESID 251 (K): HA 4.156 4.156 4.019 0.137 RESID 251 (K): CA 59.156 59.156 59.570 -0.414 RESID 251 (K): CB 31.360 31.360 31.470 -0.110 RESID 251 (K): H 8.655 8.655 8.593 0.062 RESID 252 (E): N 122.000 122.000 119.216 2.784 RESID 252 (E): HA 4.351 4.351 4.052 0.299 RESID 252 (E): CA 58.582 58.582 59.137 -0.555 RESID 252 (E): CB 28.400 28.400 29.455 -1.055 RESID 252 (E): H 7.705 7.705 8.266 -0.561 RESID 253 (L): N 117.400 117.400 121.081 -3.681 RESID 253 (L): HA 3.917 3.917 3.789 0.128 RESID 253 (L): CA 57.998 57.998 58.117 -0.118 RESID 253 (L): CB 41.482 41.482 41.896 -0.414 RESID 253 (L): H 7.285 7.285 7.748 -0.463 RESID 254 (S): N 112.100 112.100 114.752 -2.652 RESID 254 (S): HA 4.107 4.107 4.055 0.052 RESID 254 (S): CA 61.603 61.603 62.001 -0.398 RESID 254 (S): CB 62.622 62.622 63.181 -0.559 RESID 254 (S): H 8.326 8.326 8.041 0.285 RESID 255 (T): N 118.151 118.151 118.287 -0.136 RESID 255 (T): HA 4.026 4.026 4.103 -0.077 RESID 255 (T): CA 66.261 66.261 65.926 0.335 RESID 255 (T): CB 68.735 68.735 68.621 0.114 RESID 255 (T): H 7.972 7.972 7.837 0.135 RESID 256 (I): N 120.100 120.100 122.833 -2.733 RESID 256 (I): HA 3.463 3.463 3.583 -0.120 RESID 256 (I): CA 64.774 64.774 64.699 0.075 RESID 256 (I): CB 37.741 37.741 37.328 0.413 RESID 256 (I): H 7.868 7.868 8.555 -0.687 RESID 257 (M): N 114.876 114.876 116.390 -1.514 RESID 257 (M): HA 4.211 4.211 4.059 0.152 RESID 257 (M): CA 55.691 55.691 58.512 -2.821 RESID 257 (M): CB 32.000 32.000 32.732 -0.732 RESID 257 (M): H 7.606 7.606 7.348 0.258 RESID 258 (D): N 119.976 119.976 118.173 1.803 RESID 258 (D): HA 4.538 4.538 4.809 -0.271 RESID 258 (D): CA 54.912 54.912 53.958 0.954 RESID 258 (D): CB 41.500 41.500 40.629 0.871 RESID 258 (D): H 7.444 7.444 7.602 -0.158 RESID 259 (E): N 124.388 124.388 120.426 3.962 RESID 259 (E): HA 4.287 4.287 4.554 -0.267 RESID 259 (E): CA 57.571 57.571 54.927 2.644 RESID 259 (E): CB 29.542 29.542 30.298 -0.756 RESID 259 (E): H 8.559 8.559 8.145 0.414 RESID 260 (N): N 117.201 117.201 116.608 0.593 RESID 260 (N): HA 4.742 4.742 4.421 0.321 RESID 260 (N): CA 53.743 53.743 54.227 -0.484 RESID 260 (N): CB 38.918 38.918 37.460 1.458 RESID 260 (N): H 8.673 8.673 8.669 0.004 RESID 261 (N): N 117.900 117.900 112.332 5.568 RESID 261 (N): HA 4.985 4.985 4.332 0.653 RESID 261 (N): CA 52.302 52.302 54.617 -2.315 RESID 261 (N): CB 40.614 40.614 37.363 3.251 RESID 261 (N): H 7.956 7.956 8.696 -0.740 RESID 262 (Q): N 121.500 121.500 115.286 6.214 RESID 262 (Q): HA 4.608 4.608 4.048 0.560 RESID 262 (Q): CA 55.776 55.776 54.540 1.236 RESID 262 (Q): CB 30.558 30.558 29.701 0.857 RESID 262 (Q): H 8.493 8.493 7.761 0.732 RESID 263 (W): N 128.056 128.056 123.109 4.947 RESID 263 (W): HA 4.971 4.971 4.736 0.235 RESID 263 (W): CA 58.097 58.097 57.882 0.215 RESID 263 (W): CB 30.493 30.493 30.257 0.236 RESID 263 (W): H 10.497 10.497 7.985 2.512 RESID 264 (Y): N 126.600 126.600 124.498 2.102 RESID 264 (Y): HA 4.402 4.402 4.441 -0.039 RESID 264 (Y): CA 56.671 56.671 58.414 -1.744 RESID 264 (Y): CB 39.008 39.008 40.651 -1.643 RESID 264 (Y): H 7.545 7.545 8.128 -0.583 RESID 265 (C): N 124.622 124.622 114.414 10.208 RESID 265 (C): H 8.586 8.586 8.062 0.524 RESID 266 (Y): HA 4.192 4.192 4.805 -0.613 RESID 266 (Y): CA 57.715 57.715 56.475 1.240 RESID 266 (Y): CB 37.920 37.920 36.570 1.350 RESID 267 (I): N 119.504 119.504 119.493 0.011 RESID 267 (I): HA 3.950 3.950 4.493 -0.543 RESID 267 (I): CA 61.249 61.249 60.958 0.291 RESID 267 (I): CB 35.533 35.533 38.540 -3.007 RESID 267 (I): H 9.160 9.160 7.470 1.690 RESID 268 (C): N 124.100 124.100 118.363 5.737 RESID 268 (C): HA 3.814 3.814 4.165 -0.351 RESID 268 (C): CA 65.300 65.300 61.643 3.657 RESID 268 (C): CB 29.721 29.721 27.090 2.631 RESID 268 (C): H 7.818 7.818 8.245 -0.427 RESID 269 (H): N 117.127 117.127 111.235 5.892 RESID 269 (H): HA 5.129 5.129 4.657 0.472 RESID 269 (H): CA 52.161 52.161 53.045 -0.884 RESID 269 (H): CB 31.192 31.192 28.786 2.406 RESID 269 (H): H 8.953 8.953 7.800 1.153 RESID 270 (P): HA 4.942 4.942 4.446 0.496 RESID 270 (P): CA 63.308 63.308 63.466 -0.158 RESID 270 (P): CB 32.642 32.642 31.629 1.013 RESID 271 (E): N 123.504 123.504 122.953 0.551 RESID 271 (E): HA 4.020 4.020 4.361 -0.341 RESID 271 (E): CA 61.869 61.869 58.179 3.690 RESID 271 (E): CB 27.051 27.051 28.877 -1.826 RESID 271 (E): H 8.402 8.402 8.122 0.280 RESID 272 (P): HA 4.542 4.542 4.564 -0.022 RESID 272 (P): CA 65.359 65.359 63.748 1.611 RESID 272 (P): CB 32.142 32.142 31.447 0.695 RESID 273 (L): N 112.296 112.296 114.373 -2.077 RESID 273 (L): HA 4.474 4.474 4.903 -0.429 RESID 273 (L): CB 41.542 41.542 41.258 0.284 RESID 273 (L): H 8.090 8.090 7.445 0.645 RESID 274 (L): N 121.388 121.388 122.924 -1.536 RESID 274 (L): HA 4.027 4.027 3.916 0.111 RESID 274 (L): CA 59.301 59.301 59.367 -0.066 RESID 274 (L): CB 42.100 42.100 41.745 0.355 RESID 274 (L): H 7.823 7.823 7.979 -0.156 RESID 275 (D): N 118.600 118.600 118.938 -0.338 RESID 275 (D): HA 4.541 4.541 4.345 0.196 RESID 275 (D): CA 57.703 57.703 58.392 -0.689 RESID 275 (D): CB 39.443 39.443 40.377 -0.934 RESID 275 (D): H 8.694 8.694 8.488 0.206 RESID 276 (L): N 123.192 123.192 120.372 2.820 RESID 276 (L): HA 4.392 4.392 4.017 0.375 RESID 276 (L): CA 57.971 57.971 58.475 -0.504 RESID 276 (L): CB 42.542 42.542 42.051 0.491 RESID 276 (L): H 8.013 8.013 7.410 0.603 RESID 277 (V): N 126.898 126.898 118.805 8.093 RESID 277 (V): HA 3.855 3.855 3.685 0.170 RESID 277 (V): CA 66.663 66.663 66.977 -0.314 RESID 277 (V): CB 32.058 32.058 31.345 0.713 RESID 277 (V): H 8.781 8.781 7.830 0.951 RESID 278 (T): N 117.500 117.500 116.539 0.961 RESID 278 (T): HA 4.030 4.030 3.901 0.129 RESID 278 (T): CA 66.589 66.589 67.225 -0.636 RESID 278 (T): CB 68.410 68.410 68.518 -0.108 RESID 278 (T): H 8.722 8.722 8.370 0.352 RESID 279 (A): N 124.700 124.700 124.173 0.527 RESID 279 (A): HA 4.261 4.261 4.137 0.124 RESID 279 (A): CA 55.296 55.296 55.029 0.267 RESID 279 (A): CB 17.949 17.949 18.058 -0.109 RESID 279 (A): H 8.239 8.239 8.395 -0.156 RESID 280 (C): N 119.276 119.276 117.719 1.557 RESID 280 (C): HA 4.114 4.114 3.868 0.246 RESID 280 (C): CA 62.103 62.103 63.554 -1.451 RESID 280 (C): CB 26.496 26.496 27.876 -1.380 RESID 280 (C): H 8.128 8.128 7.851 0.277 RESID 281 (N): N 118.000 118.000 118.171 -0.171 RESID 281 (N): HA 4.560 4.560 4.588 -0.028 RESID 281 (N): CA 56.139 56.139 57.030 -0.891 RESID 281 (N): CB 36.965 36.965 38.461 -1.496 RESID 281 (N): H 8.725 8.725 7.936 0.789 RESID 282 (S): N 116.601 116.601 117.049 -0.448 RESID 282 (S): HA 4.363 4.363 4.182 0.181 RESID 282 (S): CA 61.899 61.899 61.717 0.182 RESID 282 (S): CB 62.630 62.630 63.087 -0.457 RESID 282 (S): H 8.542 8.542 7.636 0.906 RESID 283 (V): N 123.272 123.272 121.699 1.573 RESID 283 (V): HA 3.677 3.677 3.606 0.071 RESID 283 (V): CA 66.508 66.508 66.196 0.312 RESID 283 (V): CB 31.218 31.218 30.930 0.288 RESID 283 (V): H 7.990 7.990 7.723 0.267 RESID 284 (F): N 118.594 118.594 119.277 -0.683 RESID 284 (F): HA 4.013 4.013 4.304 -0.291 RESID 284 (F): CA 63.500 63.500 61.514 1.986 RESID 284 (F): CB 38.996 38.996 38.228 0.767 RESID 284 (F): H 8.190 8.190 7.769 0.421 RESID 285 (E): N 120.905 120.905 120.272 0.633 RESID 285 (E): HA 4.205 4.205 3.988 0.217 RESID 285 (E): CA 59.214 59.214 60.024 -0.810 RESID 285 (E): CB 29.500 29.500 29.478 0.022 RESID 285 (E): H 8.699 8.699 8.849 -0.150 RESID 286 (N): N 117.997 117.997 118.222 -0.225 RESID 286 (N): HA 4.595 4.595 4.629 -0.034 RESID 286 (N): CA 55.615 55.615 56.706 -1.091 RESID 286 (N): CB 38.852 38.852 38.668 0.184 RESID 286 (N): H 8.082 8.082 8.105 -0.023 RESID 287 (L): N 120.800 120.800 122.552 -1.752 RESID 287 (L): HA 4.117 4.117 4.294 -0.177 RESID 287 (L): CA 57.798 57.798 58.374 -0.576 RESID 287 (L): H 7.904 7.904 8.625 -0.721 RESID 288 (E): N 118.200 118.200 118.958 -0.758 RESID 288 (E): HA 4.079 4.079 3.950 0.129 RESID 288 (E): CA 58.997 58.997 60.346 -1.349 RESID 288 (E): CB 29.242 29.242 29.333 -0.091 RESID 288 (E): H 8.157 8.157 8.500 -0.343 RESID 289 (Q): N 117.400 117.400 118.089 -0.689 RESID 289 (Q): HA 4.174 4.174 4.098 0.076 RESID 289 (Q): CA 57.989 57.989 58.359 -0.370 RESID 289 (Q): CB 28.080 28.080 28.526 -0.446 RESID 289 (Q): H 7.869 7.869 7.701 0.168 RESID 290 (L): N 121.000 121.000 122.079 -1.079 RESID 290 (L): HA 4.173 4.173 3.823 0.350 RESID 290 (L): CA 57.138 57.138 57.791 -0.653 RESID 290 (L): CB 42.000 42.000 41.683 0.317 RESID 290 (L): H 7.968 7.968 7.642 0.326 RESID 291 (L): N 118.900 118.900 117.611 1.289 RESID 291 (L): HA 4.241 4.241 4.026 0.215 RESID 291 (L): CA 56.360 56.360 57.163 -0.803 RESID 291 (L): CB 41.472 41.472 42.153 -0.681 RESID 291 (L): H 8.154 8.154 7.475 0.679 RESID 292 (Q): N 117.993 117.993 116.033 1.960 RESID 292 (Q): HA 4.272 4.272 4.427 -0.155 RESID 292 (Q): CA 56.632 56.632 55.807 0.825 RESID 292 (Q): CB 28.584 28.584 29.057 -0.473 RESID 292 (Q): H 7.896 7.896 7.617 0.279 RESID 293 (Q): N 118.889 118.889 119.158 -0.269 RESID 293 (Q): HA 4.269 4.269 4.435 -0.166 RESID 293 (Q): CA 56.454 56.454 56.127 0.327 RESID 293 (Q): CB 29.069 29.069 29.201 -0.132 RESID 293 (Q): H 8.091 8.091 7.387 0.704 RESID 294 (N): N 118.604 118.604 118.418 0.186 RESID 294 (N): HA 4.759 4.759 4.818 -0.059 RESID 294 (N): CA 53.221 53.221 53.762 -0.541 RESID 294 (N): CB 38.733 38.733 38.701 0.032 RESID 294 (N): H 8.273 8.273 8.182 0.091 RESID 295 (K): N 121.685 121.685 122.596 -0.911 RESID 295 (K): HA 4.360 4.360 4.603 -0.243 RESID 295 (K): CA 56.173 56.173 55.894 0.279 RESID 295 (K): CB 32.535 32.535 33.807 -1.272 RESID 295 (K): H 8.089 8.089 8.275 -0.186 N HA C CA CB H RESID 157 (M): ----- -0.245 ----- -0.026 ----- ----- RESID 158 (A): -1.575 -0.384 ----- 0.673 -1.315 -0.030 RESID 159 (D): -1.151 -0.278 ----- 0.499 -1.659 0.017 RESID 160 (K): 2.062 -0.165 ----- ----- ----- 0.117 RESID 161 (R): 0.237 -0.150 ----- ----- ----- -0.252 RESID 162 (G): -2.214 ----- ----- 0.306 ----- -0.280 RESID 163 (D): -0.429 -0.140 ----- 1.714 ----- 0.288 RESID 164 (G): -0.195 ----- ----- 0.253 ----- 0.200 RESID 165 (L): 1.846 -0.285 ----- -0.068 -2.760 0.412 RESID 166 (H): -5.332 -0.158 ----- 0.638 1.094 -0.626 RESID 167 (G): -1.165 ----- ----- -0.187 ----- -0.071 RESID 168 (I): -3.029 0.437 ----- -0.848 0.418 0.260 RESID 169 (V): 1.762 0.255 ----- -1.858 2.089 0.645 RESID 170 (S): -1.407 0.433 ----- -0.083 -0.222 0.197 RESID 171 (C): 1.047 0.024 ----- -0.637 2.605 0.401 RESID 172 (T): 4.016 0.309 ----- 0.619 0.968 0.483 RESID 173 (A): 10.072 0.370 ----- 0.650 3.415 1.553 RESID 174 (C): 0.649 0.322 ----- -1.474 4.721 0.483 RESID 175 (G): 3.287 ----- ----- 0.759 ----- -0.123 RESID 176 (Q): 3.653 -0.140 ----- 1.964 -2.962 0.747 RESID 177 (Q): 0.882 0.101 ----- 0.357 -0.589 0.210 RESID 178 (V): -3.254 0.540 ----- -2.207 ----- 0.977 RESID 179 (N): -2.953 0.505 ----- -2.708 -0.326 0.549 RESID 181 (F): ----- -0.203 ----- 0.029 -1.391 ----- RESID 182 (Q): -2.312 0.080 ----- -2.192 0.281 -0.807 RESID 183 (K): -0.373 -0.624 ----- 1.910 -0.329 0.267 RESID 184 (D): -2.903 -0.400 ----- -0.146 -1.215 0.469 RESID 185 (S): -4.028 0.002 ----- 1.592 1.769 -0.553 RESID 186 (I): -3.345 -0.112 ----- -0.883 1.351 -0.475 RESID 187 (Y): -1.715 -0.766 ----- 0.668 1.786 1.118 RESID 188 (R): -3.535 -0.198 ----- -1.213 1.204 -0.164 RESID 189 (H): -0.126 -0.272 ----- -0.380 1.466 0.672 RESID 190 (P): ----- -0.261 ----- 0.319 0.671 ----- RESID 191 (S): -3.868 0.613 ----- -1.924 1.790 0.406 RESID 192 (L): 7.259 -0.738 ----- 1.855 1.426 1.575 RESID 193 (Q): -10.998 -0.176 ----- 0.203 -1.856 0.590 RESID 194 (V): -12.135 0.013 ----- -0.890 ----- -1.526 RESID 195 (L): 1.422 0.010 ----- 3.687 0.433 0.637 RESID 196 (I): 7.560 1.520 ----- 0.896 1.404 1.938 RESID 197 (C): 6.605 0.072 ----- 0.646 1.978 1.592 RESID 198 (K): -3.782 -0.160 ----- -0.432 0.486 -0.652 RESID 199 (N): 1.898 -0.096 ----- 0.809 0.131 -0.311 RESID 200 (C): 7.219 0.206 ----- 2.232 2.040 1.376 RESID 201 (F): 1.625 -0.272 ----- 1.432 0.643 0.550 RESID 202 (K): -3.043 -0.229 ----- -1.186 -0.751 0.484 RESID 203 (Y): -0.203 0.243 ----- -1.342 -0.122 0.316 RESID 204 (Y): 3.708 -1.043 ----- 2.884 0.979 1.181 RESID 205 (M): -5.689 0.254 ----- -4.845 -2.649 -0.761 RESID 206 (S): 3.766 -0.521 ----- 1.388 -1.697 -0.625 RESID 207 (D): -4.420 -0.179 ----- -0.344 -0.066 -0.860 RESID 208 (D): -3.640 -0.536 ----- 0.604 -1.707 0.056 RESID 209 (I): 2.914 -0.445 ----- 2.869 2.085 -0.344 RESID 210 (S): 5.616 -0.001 ----- -0.908 0.783 0.342 RESID 211 (R): -3.034 1.161 ----- -4.025 4.759 -0.289 RESID 212 (D): 6.044 0.302 ----- -4.699 1.795 0.202 RESID 213 (S): -1.805 0.039 ----- 0.054 -0.358 0.568 RESID 214 (D): -0.386 0.098 ----- 0.676 1.678 0.349 RESID 215 (G): 0.074 ----- ----- -0.537 ----- -0.017 RESID 216 (M): 1.652 0.349 ----- -0.541 -1.527 0.841 RESID 217 (D): 7.215 0.512 ----- 0.530 ----- 1.261 RESID 218 (E): -9.844 -0.325 ----- 0.100 ----- -0.123 RESID 219 (Q): -1.564 -0.238 ----- 0.257 ----- -0.615 RESID 220 (C): 4.921 -1.103 ----- 1.200 1.173 -0.090 RESID 221 (R): 6.511 -0.428 ----- -2.485 ----- 0.579 RESID 222 (W): 3.625 -0.274 ----- 0.614 0.847 1.468 RESID 223 (C): 5.114 -0.071 ----- 2.635 5.296 1.044 RESID 224 (A): -0.215 0.125 ----- -0.681 0.044 0.640 RESID 225 (E): -2.050 0.827 ----- -2.389 ----- 0.349 RESID 226 (G): 2.207 ----- ----- -0.173 ----- 1.370 RESID 227 (G): -0.720 ----- ----- 0.927 ----- -0.617 RESID 228 (N): 5.085 0.618 ----- -0.781 -0.281 0.338 RESID 229 (L): 0.912 -0.255 ----- 0.960 0.345 0.833 RESID 230 (I): 0.118 0.448 ----- -1.289 -0.532 0.179 RESID 231 (C): 0.777 -0.766 ----- 1.612 -0.049 0.499 RESID 232 (C): 2.866 -0.507 ----- 3.382 1.200 -0.296 RESID 233 (D): -3.201 0.063 ----- 2.749 1.705 0.524 RESID 234 (F): 4.961 -0.050 ----- 1.605 1.801 3.073 RESID 235 (C): 6.615 0.468 ----- 0.038 3.664 0.456 RESID 236 (H): -6.349 0.824 ----- -1.429 2.589 -1.375 RESID 237 (N): 4.659 -0.314 ----- 2.788 ----- 1.138 RESID 238 (A): -2.221 0.132 ----- 0.210 2.754 1.677 RESID 239 (F): -4.524 0.885 ----- -0.431 1.617 0.310 RESID 240 (C): 2.074 0.929 ----- -0.536 3.146 1.872 RESID 241 (K): -6.249 -0.077 ----- -0.148 0.324 -0.610 RESID 242 (K): -0.457 -0.129 ----- 1.416 0.297 -0.560 RESID 243 (C): 7.629 -0.519 ----- 1.879 1.174 1.700 RESID 244 (I): -1.697 -0.296 ----- 0.293 ----- 0.339 RESID 245 (L): -0.747 -0.626 ----- 0.673 -0.094 0.031 RESID 246 (R): 1.697 -0.318 ----- 1.279 0.324 0.469 RESID 247 (N): -5.271 0.123 ----- 1.146 3.462 -1.060 RESID 248 (L): 1.751 0.478 ----- 0.256 -0.027 0.578 RESID 249 (G): 2.213 ----- ----- -0.006 ----- 0.293 RESID 250 (R): -4.099 -0.420 ----- 0.488 -0.425 -0.177 RESID 251 (K): 1.389 0.137 ----- -0.414 -0.110 0.062 RESID 252 (E): 2.784 0.299 ----- -0.555 -1.055 -0.561 RESID 253 (L): -3.681 0.128 ----- -0.118 -0.414 -0.463 RESID 254 (S): -2.652 0.052 ----- -0.398 -0.559 0.285 RESID 255 (T): -0.136 -0.077 ----- 0.335 0.114 0.135 RESID 256 (I): -2.733 -0.120 ----- 0.075 0.413 -0.687 RESID 257 (M): -1.514 0.152 ----- -2.821 -0.732 0.258 RESID 258 (D): 1.803 -0.271 ----- 0.954 0.871 -0.158 RESID 259 (E): 3.962 -0.267 ----- 2.644 -0.756 0.414 RESID 260 (N): 0.593 0.321 ----- -0.484 1.458 0.004 RESID 261 (N): 5.568 0.653 ----- -2.315 3.251 -0.740 RESID 262 (Q): 6.214 0.560 ----- 1.236 0.857 0.732 RESID 263 (W): 4.947 0.235 ----- 0.215 0.236 2.512 RESID 264 (Y): 2.102 -0.039 ----- -1.744 -1.643 -0.583 RESID 265 (C): 10.208 ----- ----- ----- ----- 0.524 RESID 266 (Y): ----- -0.613 ----- 1.240 1.350 ----- RESID 267 (I): 0.011 -0.543 ----- 0.291 -3.007 1.690 RESID 268 (C): 5.737 -0.351 ----- 3.657 2.631 -0.427 RESID 269 (H): 5.892 0.472 ----- -0.884 2.406 1.153 RESID 270 (P): ----- 0.496 ----- -0.158 1.013 ----- RESID 271 (E): 0.551 -0.341 ----- 3.690 -1.826 0.280 RESID 272 (P): ----- -0.022 ----- 1.611 0.695 ----- RESID 273 (L): -2.077 -0.429 ----- ----- 0.284 0.645 RESID 274 (L): -1.536 0.111 ----- -0.066 0.355 -0.156 RESID 275 (D): -0.338 0.196 ----- -0.689 -0.934 0.206 RESID 276 (L): 2.820 0.375 ----- -0.504 0.491 0.603 RESID 277 (V): 8.093 0.170 ----- -0.314 0.713 0.951 RESID 278 (T): 0.961 0.129 ----- -0.636 -0.108 0.352 RESID 279 (A): 0.527 0.124 ----- 0.267 -0.109 -0.156 RESID 280 (C): 1.557 0.246 ----- -1.451 -1.380 0.277 RESID 281 (N): -0.171 -0.028 ----- -0.891 -1.496 0.789 RESID 282 (S): -0.448 0.181 ----- 0.182 -0.457 0.906 RESID 283 (V): 1.573 0.071 ----- 0.312 0.288 0.267 RESID 284 (F): -0.683 -0.291 ----- 1.986 0.767 0.421 RESID 285 (E): 0.633 0.217 ----- -0.810 0.022 -0.150 RESID 286 (N): -0.225 -0.034 ----- -1.091 0.184 -0.023 RESID 287 (L): -1.752 -0.177 ----- -0.576 ----- -0.721 RESID 288 (E): -0.758 0.129 ----- -1.349 -0.091 -0.343 RESID 289 (Q): -0.689 0.076 ----- -0.370 -0.446 0.168 RESID 290 (L): -1.079 0.350 ----- -0.653 0.317 0.326 RESID 291 (L): 1.289 0.215 ----- -0.803 -0.681 0.679 RESID 292 (Q): 1.960 -0.155 ----- 0.825 -0.473 0.279 RESID 293 (Q): -0.269 -0.166 ----- 0.327 -0.132 0.704 RESID 294 (N): 0.186 -0.059 ----- -0.541 0.032 0.091 RESID 295 (K): -0.911 -0.243 ----- 0.279 -1.272 -0.186 DATA CS_STAT_INFO N RMS: 3.936 ppm Count: 132 Average Difference: -0.487 +/- 3.920 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 146 Average Difference: -0.035 +/- 0.413 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: 1.495 ppm Count: 135 Average Difference: -0.095 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 1.622 ppm Count: 116 Average Difference: -0.462 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.793 ppm Count: 132 Average Difference: -0.304 +/- 0.735 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.866 -0.479 RESID 156 (A): CA 52.445 52.445 51.581 0.864 RESID 156 (A): CB 19.256 19.256 20.404 -1.147 RESID 157 (M): HA 4.476 4.476 4.686 -0.210 RESID 157 (M): CA 55.401 55.401 55.802 -0.401 RESID 158 (A): N 124.828 124.828 126.792 -1.964 RESID 158 (A): HA 4.314 4.314 4.562 -0.248 RESID 158 (A): CA 52.511 52.511 52.258 0.253 RESID 158 (A): CB 19.001 19.001 19.967 -0.966 RESID 158 (A): H 8.382 8.382 8.317 0.065 RESID 159 (D): N 119.418 119.418 122.253 -2.835 RESID 159 (D): HA 4.590 4.590 4.784 -0.194 RESID 159 (D): CA 54.136 54.136 54.652 -0.516 RESID 159 (D): CB 41.015 41.015 41.593 -0.578 RESID 159 (D): H 8.312 8.312 8.431 -0.119 RESID 160 (K): N 121.604 121.604 124.143 -2.539 RESID 160 (K): HA 4.343 4.343 4.697 -0.354 RESID 160 (K): H 8.274 8.274 8.575 -0.301 RESID 161 (R): N 121.611 121.611 120.131 1.480 RESID 161 (R): HA 4.327 4.327 4.475 -0.148 RESID 161 (R): H 8.430 8.430 8.583 -0.153 RESID 162 (G): N 109.606 109.606 107.811 1.795 RESID 162 (G): CA 45.047 45.047 45.527 -0.480 RESID 162 (G): H 8.473 8.473 8.155 0.318 RESID 163 (D): N 120.187 120.187 119.329 0.858 RESID 163 (D): HA 4.649 4.649 4.896 -0.247 RESID 163 (D): CA 54.151 54.151 53.406 0.745 RESID 163 (D): H 8.296 8.296 7.919 0.377 RESID 164 (G): N 108.816 108.816 108.682 0.134 RESID 164 (G): CA 45.367 45.367 44.747 0.620 RESID 164 (G): H 8.458 8.458 8.453 0.005 RESID 165 (L): N 121.195 121.195 122.306 -1.111 RESID 165 (L): HA 4.316 4.316 4.673 -0.357 RESID 165 (L): CA 55.000 55.000 54.975 0.025 RESID 165 (L): CB 41.932 41.932 44.404 -2.472 RESID 165 (L): H 8.137 8.137 7.930 0.207 RESID 166 (H): N 119.387 119.387 124.299 -4.912 RESID 166 (H): HA 4.655 4.655 4.724 -0.069 RESID 166 (H): CA 56.269 56.269 55.639 0.630 RESID 166 (H): CB 30.697 30.697 29.967 0.730 RESID 166 (H): H 8.270 8.270 8.732 -0.462 RESID 167 (G): N 109.899 109.899 111.623 -1.724 RESID 167 (G): CA 45.105 45.105 44.336 0.769 RESID 167 (G): H 8.276 8.276 8.349 -0.073 RESID 168 (I): N 119.597 119.597 120.307 -0.710 RESID 168 (I): HA 4.323 4.323 4.244 0.079 RESID 168 (I): CA 60.600 60.600 60.124 0.476 RESID 168 (I): CB 38.950 38.950 41.486 -2.536 RESID 168 (I): H 7.962 7.962 7.785 0.177 RESID 169 (V): N 127.578 127.578 125.925 1.653 RESID 169 (V): HA 4.280 4.280 4.062 0.218 RESID 169 (V): CA 61.317 61.317 62.591 -1.274 RESID 169 (V): CB 33.402 33.402 31.226 2.176 RESID 169 (V): H 9.011 9.011 8.467 0.544 RESID 170 (S): N 118.596 118.596 120.138 -1.542 RESID 170 (S): HA 5.140 5.140 4.676 0.464 RESID 170 (S): CA 55.985 55.985 56.579 -0.594 RESID 170 (S): CB 65.261 65.261 66.049 -0.788 RESID 170 (S): H 8.242 8.242 7.744 0.498 RESID 171 (C): N 123.783 123.783 123.540 0.243 RESID 171 (C): HA 4.181 4.181 4.158 0.023 RESID 171 (C): CA 59.844 59.844 60.273 -0.428 RESID 171 (C): CB 31.373 31.373 28.614 2.759 RESID 171 (C): H 8.894 8.894 8.477 0.417 RESID 172 (T): N 121.703 121.703 117.713 3.990 RESID 172 (T): HA 4.386 4.386 4.082 0.304 RESID 172 (T): CA 64.667 64.667 64.030 0.637 RESID 172 (T): CB 69.498 69.498 68.502 0.995 RESID 172 (T): H 8.788 8.788 8.259 0.529 RESID 173 (A): N 131.364 131.364 121.239 10.125 RESID 173 (A): HA 4.496 4.496 4.101 0.395 RESID 173 (A): CA 54.025 54.025 53.426 0.599 RESID 173 (A): CB 22.182 22.182 18.726 3.456 RESID 173 (A): H 9.680 9.680 8.088 1.592 RESID 174 (C): N 115.498 115.498 115.469 0.029 RESID 174 (C): HA 4.968 4.968 4.468 0.500 RESID 174 (C): CA 58.094 58.094 60.114 -2.020 RESID 174 (C): CB 33.244 33.244 28.944 4.300 RESID 174 (C): H 8.470 8.470 7.832 0.638 RESID 175 (G): N 112.464 112.464 109.508 2.956 RESID 175 (G): CA 45.706 45.706 45.065 0.641 RESID 175 (G): H 7.884 7.884 7.926 -0.042 RESID 176 (Q): N 121.784 121.784 118.188 3.596 RESID 176 (Q): HA 4.376 4.376 4.462 -0.086 RESID 176 (Q): CA 56.291 56.291 54.628 1.663 RESID 176 (Q): CB 29.341 29.341 31.728 -2.387 RESID 176 (Q): H 8.723 8.723 7.924 0.799 RESID 177 (Q): N 122.900 122.900 122.249 0.651 RESID 177 (Q): HA 4.530 4.530 4.188 0.342 RESID 177 (Q): CA 56.550 56.550 56.951 -0.401 RESID 177 (Q): CB 28.460 28.460 29.249 -0.789 RESID 177 (Q): H 8.721 8.721 8.533 0.188 RESID 178 (V): N 121.000 121.000 125.914 -4.914 RESID 178 (V): HA 4.524 4.524 4.115 0.409 RESID 178 (V): CA 59.877 59.877 60.663 -0.786 RESID 178 (V): H 8.689 8.689 7.915 0.774 RESID 179 (N): N 121.392 121.392 123.095 -1.703 RESID 179 (N): HA 4.876 4.876 4.334 0.542 RESID 179 (N): CA 52.149 52.149 54.486 -2.337 RESID 179 (N): CB 37.977 37.977 38.585 -0.608 RESID 179 (N): H 8.635 8.635 8.128 0.507 RESID 181 (F): HA 4.460 4.460 4.738 -0.278 RESID 181 (F): CA 56.998 56.998 56.890 0.108 RESID 181 (F): CB 38.393 38.393 40.120 -1.727 RESID 182 (Q): N 119.300 119.300 121.889 -2.589 RESID 182 (Q): HA 4.518 4.518 4.383 0.135 RESID 182 (Q): CA 54.342 54.342 56.322 -1.980 RESID 182 (Q): CB 30.350 30.350 29.794 0.556 RESID 182 (Q): H 7.494 7.494 8.262 -0.768 RESID 183 (K): N 124.516 124.516 125.554 -1.038 RESID 183 (K): HA 3.922 3.922 4.538 -0.616 RESID 183 (K): CA 58.312 58.312 56.501 1.811 RESID 183 (K): CB 32.286 32.286 32.602 -0.316 RESID 183 (K): H 8.779 8.779 8.552 0.227 RESID 184 (D): N 116.500 116.500 119.109 -2.609 RESID 184 (D): HA 4.459 4.459 4.818 -0.359 RESID 184 (D): CA 54.536 54.536 54.362 0.174 RESID 184 (D): CB 39.971 39.971 41.528 -1.557 RESID 184 (D): H 8.556 8.556 8.045 0.511 RESID 185 (S): N 111.505 111.505 113.293 -1.788 RESID 185 (S): HA 4.695 4.695 4.710 -0.015 RESID 185 (S): CA 59.747 59.747 57.977 1.770 RESID 185 (S): CB 65.198 65.198 63.772 1.426 RESID 185 (S): H 7.933 7.933 8.334 -0.401 RESID 186 (I): N 113.394 113.394 116.310 -2.916 RESID 186 (I): HA 4.886 4.886 4.992 -0.106 RESID 186 (I): CA 59.579 59.579 60.812 -1.233 RESID 186 (I): CB 41.812 41.812 40.530 1.282 RESID 186 (I): H 7.105 7.105 7.552 -0.447 RESID 187 (Y): N 119.098 119.098 120.967 -1.869 RESID 187 (Y): HA 4.523 4.523 5.157 -0.634 RESID 187 (Y): CA 57.260 57.260 56.004 1.256 RESID 187 (Y): CB 43.440 43.440 41.259 2.181 RESID 187 (Y): H 8.954 8.954 7.842 1.112 RESID 188 (R): N 118.502 118.502 122.043 -3.541 RESID 188 (R): HA 4.637 4.637 4.786 -0.149 RESID 188 (R): CA 54.752 54.752 56.175 -1.423 RESID 188 (R): CB 31.251 31.251 30.201 1.050 RESID 188 (R): H 8.412 8.412 8.598 -0.186 RESID 189 (H): N 126.596 126.596 127.162 -0.566 RESID 189 (H): HA 4.592 4.592 4.916 -0.324 RESID 189 (H): CA 55.721 55.721 56.166 -0.445 RESID 189 (H): CB 32.472 32.472 31.116 1.356 RESID 189 (H): H 9.813 9.813 9.125 0.688 RESID 190 (P): HA 4.298 4.298 4.638 -0.340 RESID 190 (P): CA 65.276 65.276 64.904 0.372 RESID 190 (P): CB 32.851 32.851 32.206 0.645 RESID 191 (S): N 110.003 110.003 113.701 -3.698 RESID 191 (S): HA 4.918 4.918 4.315 0.603 RESID 191 (S): CA 59.031 59.031 61.529 -2.498 RESID 191 (S): CB 65.104 65.104 63.269 1.835 RESID 191 (S): H 8.934 8.934 8.634 0.300 RESID 192 (L): N 120.959 120.959 114.660 6.299 RESID 192 (L): HA 4.129 4.129 4.989 -0.860 RESID 192 (L): CA 55.146 55.146 53.160 1.986 RESID 192 (L): CB 43.996 43.996 42.326 1.670 RESID 192 (L): H 8.649 8.649 6.997 1.652 RESID 193 (Q): N 108.600 108.600 118.688 -10.088 RESID 193 (Q): HA 3.905 3.905 4.107 -0.202 RESID 193 (Q): CA 56.814 56.814 56.653 0.161 RESID 193 (Q): CB 25.034 25.034 26.619 -1.585 RESID 193 (Q): H 8.465 8.465 7.773 0.692 RESID 194 (V): N 105.325 105.325 118.271 -12.946 RESID 194 (V): HA 4.550 4.550 4.455 0.095 RESID 194 (V): CA 58.641 58.641 59.946 -1.305 RESID 194 (V): H 6.256 6.256 7.824 -1.568 RESID 195 (L): N 123.100 123.100 122.330 0.770 RESID 195 (L): HA 4.816 4.816 4.766 0.050 RESID 195 (L): CA 58.182 58.182 54.696 3.486 RESID 195 (L): CB 43.570 43.570 43.373 0.197 RESID 195 (L): H 9.154 9.154 8.502 0.652 RESID 196 (I): N 124.396 124.396 117.135 7.261 RESID 196 (I): HA 6.352 6.352 4.815 1.537 RESID 196 (I): CA 59.230 59.230 58.225 1.005 RESID 196 (I): CB 43.270 43.270 41.862 1.408 RESID 196 (I): H 9.766 9.766 7.827 1.939 RESID 197 (C): N 121.500 121.500 115.052 6.448 RESID 197 (C): HA 5.262 5.262 5.184 0.078 RESID 197 (C): CA 56.703 56.703 56.260 0.443 RESID 197 (C): CB 33.300 33.300 31.150 2.150 RESID 197 (C): H 9.882 9.882 8.303 1.579 RESID 198 (K): N 117.995 117.995 122.454 -4.459 RESID 198 (K): HA 3.989 3.989 4.155 -0.166 RESID 198 (K): CA 59.660 59.660 59.983 -0.323 RESID 198 (K): CB 32.700 32.700 32.302 0.398 RESID 198 (K): H 8.089 8.089 8.712 -0.623 RESID 199 (N): N 119.200 119.200 117.594 1.606 RESID 199 (N): HA 4.514 4.514 4.603 -0.089 RESID 199 (N): CA 56.720 56.720 56.109 0.611 RESID 199 (N): CB 38.167 38.167 38.148 0.019 RESID 199 (N): H 8.356 8.356 8.558 -0.202 RESID 200 (C): N 126.600 126.600 118.459 8.141 RESID 200 (C): HA 4.181 4.181 4.033 0.148 RESID 200 (C): CA 65.495 65.495 63.142 2.353 RESID 200 (C): CB 28.182 28.182 26.206 1.976 RESID 200 (C): H 9.189 9.189 7.946 1.243 RESID 201 (F): N 121.962 121.962 120.423 1.539 RESID 201 (F): HA 3.870 3.870 4.140 -0.270 RESID 201 (F): CA 62.269 62.269 60.425 1.843 RESID 201 (F): CB 39.167 39.167 38.542 0.625 RESID 201 (F): H 8.826 8.826 7.841 0.985 RESID 202 (K): N 117.400 117.400 120.227 -2.827 RESID 202 (K): HA 3.698 3.698 3.872 -0.174 RESID 202 (K): CA 58.952 58.952 60.189 -1.237 RESID 202 (K): CB 31.542 31.542 32.317 -0.775 RESID 202 (K): H 8.512 8.512 7.969 0.543 RESID 203 (Y): N 120.400 120.400 120.375 0.025 RESID 203 (Y): HA 4.414 4.414 4.233 0.181 RESID 203 (Y): CA 60.772 60.772 61.462 -0.690 RESID 203 (Y): CB 38.446 38.446 38.665 -0.219 RESID 203 (Y): H 8.133 8.133 7.688 0.445 RESID 204 (Y): N 121.783 121.783 118.294 3.489 RESID 204 (Y): HA 3.495 3.495 4.668 -1.173 RESID 204 (Y): CA 61.950 61.950 58.853 3.097 RESID 204 (Y): CB 38.492 38.492 37.533 0.959 RESID 204 (Y): H 8.765 8.765 7.538 1.227 RESID 205 (M): N 110.800 110.800 115.546 -4.746 RESID 205 (M): HA 4.349 4.349 4.192 0.157 RESID 205 (M): CA 53.505 53.505 58.106 -4.601 RESID 205 (M): CB 30.384 30.384 33.480 -3.096 RESID 205 (M): H 7.771 7.771 8.506 -0.735 RESID 206 (S): N 116.800 116.800 112.904 3.896 RESID 206 (S): HA 3.919 3.919 4.360 -0.441 RESID 206 (S): CA 61.621 61.621 59.844 1.777 RESID 206 (S): CB 62.611 62.611 64.487 -1.875 RESID 206 (S): H 7.581 7.581 8.283 -0.702 RESID 207 (D): N 117.400 117.400 121.526 -4.126 RESID 207 (D): HA 4.572 4.572 4.813 -0.241 RESID 207 (D): CA 53.099 53.099 53.377 -0.278 RESID 207 (D): CB 43.188 43.188 42.874 0.314 RESID 207 (D): H 7.085 7.085 8.098 -1.013 RESID 208 (D): N 119.405 119.405 123.326 -3.921 RESID 208 (D): HA 4.389 4.389 4.981 -0.592 RESID 208 (D): CA 53.900 53.900 53.525 0.375 RESID 208 (D): CB 41.349 41.349 42.837 -1.488 RESID 208 (D): H 8.439 8.439 8.556 -0.117 RESID 209 (I): N 124.698 124.698 120.816 3.882 RESID 209 (I): HA 4.000 4.000 4.471 -0.471 RESID 209 (I): CA 62.278 62.278 60.180 2.098 RESID 209 (I): CB 39.291 39.291 38.695 0.596 RESID 209 (I): H 8.128 8.128 8.401 -0.273 RESID 210 (S): N 126.703 126.703 120.875 5.828 RESID 210 (S): HA 4.365 4.365 4.637 -0.272 RESID 210 (S): CA 57.769 57.769 57.415 0.354 RESID 210 (S): CB 64.991 64.991 65.464 -0.473 RESID 210 (S): H 8.815 8.815 8.397 0.418 RESID 211 (R): N 116.885 116.885 119.727 -2.842 RESID 211 (R): HA 5.042 5.042 4.789 0.253 RESID 211 (R): CA 54.400 54.400 56.231 -1.831 RESID 211 (R): CB 34.284 34.284 31.282 3.002 RESID 211 (R): H 8.365 8.365 8.544 -0.179 RESID 212 (D): N 121.982 121.982 123.382 -1.400 RESID 212 (D): HA 4.615 4.615 4.904 -0.289 RESID 212 (D): CA 52.222 52.222 53.357 -1.135 RESID 212 (D): CB 41.502 41.502 43.923 -2.421 RESID 212 (D): H 8.706 8.706 8.580 0.126 RESID 213 (S): N 114.164 114.164 114.134 0.030 RESID 213 (S): HA 4.212 4.212 4.063 0.149 RESID 213 (S): CA 60.840 60.840 60.870 -0.030 RESID 213 (S): CB 62.714 62.714 62.925 -0.211 RESID 213 (S): H 8.687 8.687 8.517 0.170 RESID 214 (D): N 120.899 120.899 120.504 0.395 RESID 214 (D): HA 4.825 4.825 4.770 0.055 RESID 214 (D): CA 54.211 54.211 53.766 0.445 RESID 214 (D): CB 41.558 41.558 41.366 0.192 RESID 214 (D): H 8.193 8.193 8.129 0.064 RESID 215 (G): N 108.300 108.300 108.829 -0.529 RESID 215 (G): CA 45.397 45.397 45.850 -0.453 RESID 215 (G): H 8.234 8.234 8.109 0.125 RESID 216 (M): N 120.002 120.002 117.630 2.372 RESID 216 (M): HA 4.972 4.972 4.702 0.270 RESID 216 (M): CA 53.151 53.151 54.408 -1.257 RESID 216 (M): CB 32.311 32.311 36.237 -3.926 RESID 216 (M): H 8.376 8.376 7.303 1.073 RESID 217 (D): N 127.300 127.300 122.065 5.235 RESID 217 (D): HA 4.966 4.966 4.768 0.198 RESID 217 (D): CA 55.569 55.569 55.461 0.108 RESID 217 (D): H 9.368 9.368 8.713 0.655 RESID 218 (E): N 114.400 114.400 125.272 -10.872 RESID 218 (E): HA 4.156 4.156 4.583 -0.427 RESID 218 (E): CA 55.850 55.850 55.446 0.404 RESID 218 (E): H 8.583 8.583 8.390 0.193 RESID 219 (Q): N 115.500 115.500 118.128 -2.628 RESID 219 (Q): HA 4.311 4.311 4.638 -0.327 RESID 219 (Q): CA 55.346 55.346 55.087 0.259 RESID 219 (Q): H 7.158 7.158 8.452 -1.294 RESID 220 (C): N 122.600 122.600 118.021 4.579 RESID 220 (C): HA 4.077 4.077 5.371 -1.294 RESID 220 (C): CA 57.529 57.529 57.023 0.506 RESID 220 (C): CB 31.972 31.972 29.232 2.740 RESID 220 (C): H 8.248 8.248 8.731 -0.483 RESID 221 (R): N 130.363 130.363 124.501 5.862 RESID 221 (R): HA 4.067 4.067 4.361 -0.294 RESID 221 (R): CA 55.016 55.016 58.128 -3.112 RESID 221 (R): H 9.145 9.145 8.928 0.217 RESID 222 (W): N 124.200 124.200 120.639 3.561 RESID 222 (W): HA 4.436 4.436 4.659 -0.223 RESID 222 (W): CA 60.080 60.080 59.215 0.865 RESID 222 (W): CB 31.194 31.194 30.531 0.663 RESID 222 (W): H 9.689 9.689 8.311 1.378 RESID 223 (C): N 116.297 116.297 110.592 5.705 RESID 223 (C): HA 5.091 5.091 5.028 0.063 RESID 223 (C): CA 59.102 59.102 55.900 3.202 RESID 223 (C): CB 32.338 32.338 27.523 4.815 RESID 223 (C): H 8.822 8.822 7.690 1.132 RESID 224 (A): N 123.112 123.112 124.138 -1.026 RESID 224 (A): HA 4.406 4.406 4.316 0.090 RESID 224 (A): CA 52.851 52.851 53.087 -0.236 RESID 224 (A): CB 17.720 17.720 17.764 -0.044 RESID 224 (A): H 8.787 8.787 8.214 0.573 RESID 225 (E): N 118.300 118.300 120.869 -2.569 RESID 225 (E): HA 5.308 5.308 4.560 0.748 RESID 225 (E): CA 53.299 53.299 55.949 -2.650 RESID 225 (E): H 8.541 8.541 7.993 0.548 RESID 226 (G): N 111.995 111.995 111.660 0.335 RESID 226 (G): CA 44.403 44.403 45.229 -0.826 RESID 226 (G): H 9.837 9.837 8.530 1.307 RESID 227 (G): N 106.600 106.600 108.322 -1.722 RESID 227 (G): CA 44.971 44.971 44.569 0.402 RESID 227 (G): H 7.772 7.772 8.426 -0.654 RESID 228 (N): N 124.277 124.277 122.572 1.705 RESID 228 (N): HA 5.081 5.081 4.929 0.152 RESID 228 (N): CA 53.100 53.100 53.189 -0.089 RESID 228 (N): CB 38.084 38.084 38.906 -0.821 RESID 228 (N): H 8.876 8.876 8.485 0.391 RESID 229 (L): N 123.050 123.050 123.517 -0.467 RESID 229 (L): HA 4.600 4.600 4.879 -0.279 RESID 229 (L): CA 54.362 54.362 53.706 0.656 RESID 229 (L): CB 43.500 43.500 45.558 -2.058 RESID 229 (L): H 8.901 8.901 8.450 0.451 RESID 230 (I): N 123.552 123.552 123.049 0.503 RESID 230 (I): HA 4.485 4.485 4.335 0.150 RESID 230 (I): CA 60.700 60.700 59.977 0.723 RESID 230 (I): CB 37.399 37.399 38.118 -0.719 RESID 230 (I): H 9.406 9.406 8.823 0.583 RESID 231 (C): N 124.637 124.637 125.278 -0.641 RESID 231 (C): HA 4.875 4.875 5.194 -0.319 RESID 231 (C): CA 58.359 58.359 58.266 0.093 RESID 231 (C): CB 29.434 29.434 27.925 1.509 RESID 231 (C): H 8.809 8.809 8.637 0.172 RESID 232 (C): N 125.697 125.697 122.232 3.465 RESID 232 (C): HA 4.284 4.284 4.845 -0.561 RESID 232 (C): CA 61.884 61.884 58.300 3.584 RESID 232 (C): CB 31.170 31.170 29.995 1.175 RESID 232 (C): H 8.579 8.579 8.578 0.002 RESID 233 (D): N 123.600 123.600 124.467 -0.867 RESID 233 (D): HA 4.757 4.757 4.694 0.063 RESID 233 (D): CA 56.989 56.989 54.464 2.525 RESID 233 (D): CB 41.629 41.629 40.868 0.761 RESID 233 (D): H 8.577 8.577 8.431 0.146 RESID 234 (F): N 122.100 122.100 116.625 5.475 RESID 234 (F): HA 4.526 4.526 4.622 -0.096 RESID 234 (F): CA 59.909 59.909 58.450 1.459 RESID 234 (F): CB 41.849 41.849 40.129 1.720 RESID 234 (F): H 10.432 10.432 7.727 2.705 RESID 235 (C): N 124.300 124.300 117.868 6.432 RESID 235 (C): HA 5.156 5.156 4.666 0.490 RESID 235 (C): CA 58.045 58.045 58.115 -0.070 RESID 235 (C): CB 31.407 31.407 27.852 3.555 RESID 235 (C): H 8.476 8.476 8.120 0.356 RESID 236 (H): N 112.598 112.598 118.630 -6.032 RESID 236 (H): HA 4.983 4.983 4.136 0.847 RESID 236 (H): CA 55.398 55.398 56.406 -1.008 RESID 236 (H): CB 30.257 30.257 27.977 2.280 RESID 236 (H): H 6.699 6.699 8.444 -1.745 RESID 237 (N): N 123.600 123.600 118.708 4.892 RESID 237 (N): HA 4.801 4.801 4.809 -0.008 RESID 237 (N): CA 55.616 55.616 53.132 2.484 RESID 237 (N): H 9.097 9.097 7.865 1.232 RESID 238 (A): N 122.000 122.000 124.367 -2.367 RESID 238 (A): HA 5.409 5.409 4.950 0.459 RESID 238 (A): CA 50.364 50.364 50.216 0.148 RESID 238 (A): CB 25.070 25.070 21.780 3.290 RESID 238 (A): H 9.885 9.885 8.574 1.311 RESID 239 (F): N 116.707 116.707 122.434 -5.727 RESID 239 (F): HA 6.028 6.028 5.132 0.896 RESID 239 (F): CA 56.217 56.217 56.139 0.078 RESID 239 (F): CB 44.664 44.664 41.908 2.756 RESID 239 (F): H 9.450 9.450 8.454 0.996 RESID 240 (C): N 126.682 126.682 124.656 2.026 RESID 240 (C): HA 5.622 5.622 4.699 0.923 RESID 240 (C): CA 57.342 57.342 57.773 -0.431 RESID 240 (C): CB 32.257 32.257 28.834 3.424 RESID 240 (C): H 11.309 11.309 9.507 1.802 RESID 241 (K): N 117.865 117.865 123.388 -5.523 RESID 241 (K): HA 3.849 3.849 3.910 -0.061 RESID 241 (K): CA 60.070 60.070 60.314 -0.244 RESID 241 (K): CB 32.798 32.798 32.317 0.481 RESID 241 (K): H 8.230 8.230 8.936 -0.706 RESID 242 (K): N 117.949 117.949 119.045 -1.096 RESID 242 (K): HA 3.978 3.978 4.101 -0.123 RESID 242 (K): CA 60.370 60.370 59.019 1.351 RESID 242 (K): CB 32.316 32.316 32.030 0.286 RESID 242 (K): H 7.945 7.945 8.513 -0.568 RESID 243 (C): N 125.305 125.305 117.182 8.123 RESID 243 (C): HA 3.742 3.742 4.238 -0.496 RESID 243 (C): CA 64.827 64.827 62.273 2.554 RESID 243 (C): CB 28.241 28.241 27.079 1.162 RESID 243 (C): H 9.297 9.297 7.683 1.614 RESID 244 (I): N 119.687 119.687 121.718 -2.031 RESID 244 (I): HA 3.607 3.607 4.077 -0.470 RESID 244 (I): CA 65.950 65.950 64.045 1.905 RESID 244 (I): H 7.997 7.997 7.698 0.299 RESID 245 (L): N 120.280 120.280 121.375 -1.095 RESID 245 (L): HA 3.685 3.685 4.362 -0.677 RESID 245 (L): CA 58.235 58.235 57.612 0.623 RESID 245 (L): CB 41.958 41.958 41.909 0.049 RESID 245 (L): H 8.810 8.810 8.834 -0.024 RESID 246 (R): N 116.901 116.901 117.386 -0.485 RESID 246 (R): HA 3.817 3.817 4.080 -0.263 RESID 246 (R): CA 58.980 58.980 58.504 0.476 RESID 246 (R): CB 30.600 30.600 30.185 0.415 RESID 246 (R): H 8.086 8.086 7.643 0.443 RESID 247 (N): N 111.200 111.200 115.841 -4.641 RESID 247 (N): HA 4.603 4.603 4.485 0.118 RESID 247 (N): CA 55.808 55.808 54.822 0.986 RESID 247 (N): CB 42.484 42.484 38.999 3.485 RESID 247 (N): H 7.136 7.136 8.131 -0.995 RESID 248 (L): N 118.807 118.807 117.216 1.591 RESID 248 (L): HA 4.814 4.814 4.419 0.395 RESID 248 (L): CA 55.189 55.189 55.047 0.142 RESID 248 (L): CB 43.698 43.698 43.754 -0.056 RESID 248 (L): H 8.515 8.515 7.992 0.523 RESID 249 (G): N 108.000 108.000 106.123 1.877 RESID 249 (G): CA 44.628 44.628 44.694 -0.067 RESID 249 (G): H 7.955 7.955 7.794 0.161 RESID 250 (R): N 117.797 117.797 121.800 -4.003 RESID 250 (R): HA 3.843 3.843 4.228 -0.385 RESID 250 (R): CA 58.682 58.682 58.379 0.303 RESID 250 (R): CB 29.860 29.860 30.131 -0.271 RESID 250 (R): H 8.559 8.559 8.671 -0.112 RESID 251 (K): N 120.900 120.900 119.704 1.196 RESID 251 (K): HA 4.156 4.156 4.035 0.121 RESID 251 (K): CA 59.156 59.156 59.603 -0.447 RESID 251 (K): CB 31.360 31.360 31.794 -0.434 RESID 251 (K): H 8.655 8.655 8.556 0.099 RESID 252 (E): N 122.000 122.000 118.974 3.026 RESID 252 (E): HA 4.351 4.351 4.070 0.281 RESID 252 (E): CA 58.582 58.582 59.238 -0.656 RESID 252 (E): CB 28.400 28.400 29.494 -1.095 RESID 252 (E): H 7.705 7.705 8.364 -0.659 RESID 253 (L): N 117.400 117.400 120.830 -3.430 RESID 253 (L): HA 3.917 3.917 3.793 0.124 RESID 253 (L): CA 57.998 57.998 58.055 -0.057 RESID 253 (L): CB 41.482 41.482 41.927 -0.445 RESID 253 (L): H 7.285 7.285 7.698 -0.413 RESID 254 (S): N 112.100 112.100 114.931 -2.831 RESID 254 (S): HA 4.107 4.107 4.085 0.022 RESID 254 (S): CA 61.603 61.603 61.939 -0.336 RESID 254 (S): CB 62.622 62.622 63.098 -0.476 RESID 254 (S): H 8.326 8.326 7.902 0.424 RESID 255 (T): N 118.151 118.151 119.218 -1.067 RESID 255 (T): HA 4.026 4.026 4.020 0.006 RESID 255 (T): CA 66.261 66.261 66.466 -0.205 RESID 255 (T): CB 68.735 68.735 68.820 -0.085 RESID 255 (T): H 7.972 7.972 7.608 0.364 RESID 256 (I): N 120.100 120.100 122.572 -2.472 RESID 256 (I): HA 3.463 3.463 3.605 -0.142 RESID 256 (I): CA 64.774 64.774 64.806 -0.032 RESID 256 (I): CB 37.741 37.741 37.443 0.298 RESID 256 (I): H 7.868 7.868 8.380 -0.512 RESID 257 (M): N 114.876 114.876 116.013 -1.137 RESID 257 (M): HA 4.211 4.211 4.061 0.150 RESID 257 (M): CA 55.691 55.691 58.312 -2.621 RESID 257 (M): CB 32.000 32.000 32.613 -0.613 RESID 257 (M): H 7.606 7.606 7.300 0.306 RESID 258 (D): N 119.976 119.976 118.396 1.580 RESID 258 (D): HA 4.538 4.538 4.729 -0.191 RESID 258 (D): CA 54.912 54.912 53.650 1.262 RESID 258 (D): CB 41.500 41.500 40.808 0.692 RESID 258 (D): H 7.444 7.444 7.604 -0.160 RESID 259 (E): N 124.388 124.388 121.728 2.660 RESID 259 (E): HA 4.287 4.287 4.520 -0.233 RESID 259 (E): CA 57.571 57.571 54.531 3.040 RESID 259 (E): CB 29.542 29.542 29.411 0.131 RESID 259 (E): H 8.559 8.559 8.232 0.327 RESID 260 (N): N 117.201 117.201 118.006 -0.805 RESID 260 (N): HA 4.742 4.742 4.425 0.317 RESID 260 (N): CA 53.743 53.743 54.061 -0.318 RESID 260 (N): CB 38.918 38.918 36.628 2.290 RESID 260 (N): H 8.673 8.673 8.678 -0.005 RESID 261 (N): N 117.900 117.900 113.388 4.512 RESID 261 (N): HA 4.985 4.985 4.278 0.707 RESID 261 (N): CA 52.302 52.302 54.669 -2.367 RESID 261 (N): CB 40.614 40.614 37.783 2.831 RESID 261 (N): H 7.956 7.956 8.667 -0.711 RESID 262 (Q): N 121.500 121.500 115.135 6.365 RESID 262 (Q): HA 4.608 4.608 4.111 0.497 RESID 262 (Q): CA 55.776 55.776 54.650 1.126 RESID 262 (Q): CB 30.558 30.558 30.037 0.521 RESID 262 (Q): H 8.493 8.493 7.741 0.752 RESID 263 (W): N 128.056 128.056 124.001 4.055 RESID 263 (W): HA 4.971 4.971 4.708 0.263 RESID 263 (W): CA 58.097 58.097 57.757 0.340 RESID 263 (W): CB 30.493 30.493 29.452 1.041 RESID 263 (W): H 10.497 10.497 8.224 2.273 RESID 264 (Y): N 126.600 126.600 126.243 0.357 RESID 264 (Y): HA 4.402 4.402 4.241 0.161 RESID 264 (Y): CA 56.671 56.671 59.930 -3.259 RESID 264 (Y): CB 39.008 39.008 39.690 -0.682 RESID 264 (Y): H 7.545 7.545 8.041 -0.496 RESID 265 (C): N 124.622 124.622 115.294 9.328 RESID 265 (C): H 8.586 8.586 8.626 -0.040 RESID 266 (Y): HA 4.192 4.192 4.844 -0.652 RESID 266 (Y): CA 57.715 57.715 56.575 1.140 RESID 266 (Y): CB 37.920 37.920 36.679 1.241 RESID 267 (I): N 119.504 119.504 119.870 -0.366 RESID 267 (I): HA 3.950 3.950 4.725 -0.775 RESID 267 (I): CA 61.249 61.249 60.961 0.289 RESID 267 (I): CB 35.533 35.533 38.585 -3.052 RESID 267 (I): H 9.160 9.160 7.525 1.635 RESID 268 (C): N 124.100 124.100 118.379 5.721 RESID 268 (C): HA 3.814 3.814 4.179 -0.365 RESID 268 (C): CA 65.300 65.300 61.715 3.585 RESID 268 (C): CB 29.721 29.721 27.095 2.626 RESID 268 (C): H 7.818 7.818 8.253 -0.435 RESID 269 (H): N 117.127 117.127 111.251 5.876 RESID 269 (H): HA 5.129 5.129 4.657 0.472 RESID 269 (H): CA 52.161 52.161 52.977 -0.816 RESID 269 (H): CB 31.192 31.192 28.918 2.274 RESID 269 (H): H 8.953 8.953 7.779 1.174 RESID 270 (P): HA 4.942 4.942 4.440 0.502 RESID 270 (P): CA 63.308 63.308 63.455 -0.147 RESID 270 (P): CB 32.642 32.642 31.651 0.991 RESID 271 (E): N 123.504 123.504 123.022 0.482 RESID 271 (E): HA 4.020 4.020 4.443 -0.423 RESID 271 (E): CA 61.869 61.869 58.099 3.769 RESID 271 (E): CB 27.051 27.051 28.843 -1.792 RESID 271 (E): H 8.402 8.402 8.107 0.295 RESID 272 (P): HA 4.542 4.542 4.553 -0.011 RESID 272 (P): CA 65.359 65.359 63.689 1.670 RESID 272 (P): CB 32.142 32.142 31.361 0.781 RESID 273 (L): N 112.296 112.296 113.947 -1.651 RESID 273 (L): HA 4.474 4.474 4.930 -0.456 RESID 273 (L): CB 41.542 41.542 41.538 0.005 RESID 273 (L): H 8.090 8.090 7.431 0.659 RESID 274 (L): N 121.388 121.388 123.500 -2.112 RESID 274 (L): HA 4.027 4.027 3.917 0.110 RESID 274 (L): CA 59.301 59.301 59.826 -0.525 RESID 274 (L): CB 42.100 42.100 41.420 0.680 RESID 274 (L): H 7.823 7.823 8.465 -0.642 RESID 275 (D): N 118.600 118.600 119.204 -0.604 RESID 275 (D): HA 4.541 4.541 4.375 0.166 RESID 275 (D): CA 57.703 57.703 57.461 0.242 RESID 275 (D): CB 39.443 39.443 40.436 -0.993 RESID 275 (D): H 8.694 8.694 8.536 0.158 RESID 276 (L): N 123.192 123.192 120.715 2.477 RESID 276 (L): HA 4.392 4.392 4.007 0.385 RESID 276 (L): CA 57.971 57.971 57.991 -0.020 RESID 276 (L): CB 42.542 42.542 42.075 0.466 RESID 276 (L): H 8.013 8.013 7.328 0.685 RESID 277 (V): N 126.898 126.898 119.124 7.774 RESID 277 (V): HA 3.855 3.855 3.676 0.179 RESID 277 (V): CA 66.663 66.663 66.959 -0.296 RESID 277 (V): CB 32.058 32.058 31.396 0.662 RESID 277 (V): H 8.781 8.781 8.140 0.641 RESID 278 (T): N 117.500 117.500 116.964 0.536 RESID 278 (T): HA 4.030 4.030 3.956 0.074 RESID 278 (T): CA 66.589 66.589 66.643 -0.054 RESID 278 (T): CB 68.410 68.410 68.100 0.310 RESID 278 (T): H 8.722 8.722 8.314 0.408 RESID 279 (A): N 124.700 124.700 123.880 0.820 RESID 279 (A): HA 4.261 4.261 3.901 0.360 RESID 279 (A): CA 55.296 55.296 55.372 -0.076 RESID 279 (A): CB 17.949 17.949 17.877 0.073 RESID 279 (A): H 8.239 8.239 7.934 0.305 RESID 280 (C): N 119.276 119.276 117.619 1.657 RESID 280 (C): HA 4.114 4.114 3.860 0.254 RESID 280 (C): CA 62.103 62.103 63.479 -1.376 RESID 280 (C): CB 26.496 26.496 27.129 -0.633 RESID 280 (C): H 8.128 8.128 7.789 0.339 RESID 281 (N): N 118.000 118.000 118.460 -0.460 RESID 281 (N): HA 4.560 4.560 4.504 0.056 RESID 281 (N): CA 56.139 56.139 56.917 -0.778 RESID 281 (N): CB 36.965 36.965 38.078 -1.113 RESID 281 (N): H 8.725 8.725 8.012 0.713 RESID 282 (S): N 116.601 116.601 116.570 0.031 RESID 282 (S): HA 4.363 4.363 4.167 0.196 RESID 282 (S): CA 61.899 61.899 61.069 0.830 RESID 282 (S): CB 62.630 62.630 62.994 -0.364 RESID 282 (S): H 8.542 8.542 7.652 0.890 RESID 283 (V): N 123.272 123.272 121.597 1.675 RESID 283 (V): HA 3.677 3.677 3.585 0.092 RESID 283 (V): CA 66.508 66.508 66.539 -0.031 RESID 283 (V): CB 31.218 31.218 31.016 0.202 RESID 283 (V): H 7.990 7.990 7.806 0.184 RESID 284 (F): N 118.594 118.594 119.164 -0.570 RESID 284 (F): HA 4.013 4.013 4.305 -0.292 RESID 284 (F): CA 63.500 63.500 61.055 2.445 RESID 284 (F): CB 38.996 38.996 38.163 0.833 RESID 284 (F): H 8.190 8.190 7.993 0.197 RESID 285 (E): N 120.905 120.905 120.501 0.404 RESID 285 (E): HA 4.205 4.205 3.962 0.243 RESID 285 (E): CA 59.214 59.214 60.080 -0.866 RESID 285 (E): CB 29.500 29.500 29.489 0.011 RESID 285 (E): H 8.699 8.699 8.892 -0.193 RESID 286 (N): N 117.997 117.997 118.263 -0.266 RESID 286 (N): HA 4.595 4.595 4.670 -0.075 RESID 286 (N): CA 55.615 55.615 56.317 -0.702 RESID 286 (N): CB 38.852 38.852 38.642 0.210 RESID 286 (N): H 8.082 8.082 7.923 0.159 RESID 287 (L): N 120.800 120.800 122.485 -1.685 RESID 287 (L): HA 4.117 4.117 4.326 -0.209 RESID 287 (L): CA 57.798 57.798 58.592 -0.794 RESID 287 (L): H 7.904 7.904 8.500 -0.596 RESID 288 (E): N 118.200 118.200 118.825 -0.625 RESID 288 (E): HA 4.079 4.079 3.880 0.199 RESID 288 (E): CA 58.997 58.997 59.928 -0.931 RESID 288 (E): CB 29.242 29.242 29.483 -0.241 RESID 288 (E): H 8.157 8.157 8.727 -0.570 RESID 289 (Q): N 117.400 117.400 118.645 -1.245 RESID 289 (Q): HA 4.174 4.174 4.117 0.057 RESID 289 (Q): CA 57.989 57.989 58.526 -0.537 RESID 289 (Q): CB 28.080 28.080 28.471 -0.391 RESID 289 (Q): H 7.869 7.869 7.679 0.190 RESID 290 (L): N 121.000 121.000 122.029 -1.029 RESID 290 (L): HA 4.173 4.173 3.835 0.338 RESID 290 (L): CA 57.138 57.138 57.831 -0.693 RESID 290 (L): CB 42.000 42.000 41.736 0.264 RESID 290 (L): H 7.968 7.968 7.560 0.408 RESID 291 (L): N 118.900 118.900 117.375 1.525 RESID 291 (L): HA 4.241 4.241 4.013 0.228 RESID 291 (L): CA 56.360 56.360 57.310 -0.950 RESID 291 (L): CB 41.472 41.472 42.117 -0.645 RESID 291 (L): H 8.154 8.154 7.592 0.562 RESID 292 (Q): N 117.993 117.993 115.068 2.925 RESID 292 (Q): HA 4.272 4.272 4.474 -0.202 RESID 292 (Q): CA 56.632 56.632 55.096 1.536 RESID 292 (Q): CB 28.584 28.584 29.288 -0.704 RESID 292 (Q): H 7.896 7.896 7.470 0.426 RESID 293 (Q): N 118.889 118.889 119.710 -0.821 RESID 293 (Q): HA 4.269 4.269 4.435 -0.166 RESID 293 (Q): CA 56.454 56.454 55.932 0.522 RESID 293 (Q): CB 29.069 29.069 29.663 -0.594 RESID 293 (Q): H 8.091 8.091 7.275 0.816 RESID 294 (N): N 118.604 118.604 120.774 -2.170 RESID 294 (N): HA 4.759 4.759 4.827 -0.068 RESID 294 (N): CA 53.221 53.221 53.010 0.211 RESID 294 (N): CB 38.733 38.733 37.355 1.378 RESID 294 (N): H 8.273 8.273 8.393 -0.120 RESID 295 (K): N 121.685 121.685 122.761 -1.076 RESID 295 (K): HA 4.360 4.360 4.500 -0.140 RESID 295 (K): CA 56.173 56.173 57.023 -0.850 RESID 295 (K): CB 32.535 32.535 33.348 -0.813 RESID 295 (K): H 8.089 8.089 8.397 -0.308 N HA C CA CB H RESID 157 (M): ----- -0.210 ----- -0.401 ----- ----- RESID 158 (A): -1.964 -0.248 ----- 0.253 -0.966 0.065 RESID 159 (D): -2.835 -0.194 ----- -0.516 -0.578 -0.119 RESID 160 (K): -2.539 -0.354 ----- ----- ----- -0.301 RESID 161 (R): 1.480 -0.148 ----- ----- ----- -0.153 RESID 162 (G): 1.795 ----- ----- -0.480 ----- 0.318 RESID 163 (D): 0.858 -0.247 ----- 0.745 ----- 0.377 RESID 164 (G): 0.134 ----- ----- 0.620 ----- 0.005 RESID 165 (L): -1.111 -0.357 ----- 0.025 -2.472 0.207 RESID 166 (H): -4.912 -0.069 ----- 0.630 0.730 -0.462 RESID 167 (G): -1.724 ----- ----- 0.769 ----- -0.073 RESID 168 (I): -0.710 0.079 ----- 0.476 -2.536 0.177 RESID 169 (V): 1.653 0.218 ----- -1.274 2.176 0.544 RESID 170 (S): -1.542 0.464 ----- -0.594 -0.788 0.498 RESID 171 (C): 0.243 0.023 ----- -0.428 2.759 0.417 RESID 172 (T): 3.990 0.304 ----- 0.637 0.995 0.529 RESID 173 (A): 10.125 0.395 ----- 0.599 3.456 1.592 RESID 174 (C): 0.029 0.500 ----- -2.020 4.300 0.638 RESID 175 (G): 2.956 ----- ----- 0.641 ----- -0.042 RESID 176 (Q): 3.596 -0.086 ----- 1.663 -2.387 0.799 RESID 177 (Q): 0.651 0.342 ----- -0.401 -0.789 0.188 RESID 178 (V): -4.914 0.409 ----- -0.786 ----- 0.774 RESID 179 (N): -1.703 0.542 ----- -2.337 -0.608 0.507 RESID 181 (F): ----- -0.278 ----- 0.108 -1.727 ----- RESID 182 (Q): -2.589 0.135 ----- -1.980 0.556 -0.768 RESID 183 (K): -1.038 -0.616 ----- 1.811 -0.316 0.227 RESID 184 (D): -2.609 -0.359 ----- 0.174 -1.557 0.511 RESID 185 (S): -1.788 -0.015 ----- 1.770 1.426 -0.401 RESID 186 (I): -2.916 -0.106 ----- -1.233 1.282 -0.447 RESID 187 (Y): -1.869 -0.634 ----- 1.256 2.181 1.112 RESID 188 (R): -3.541 -0.149 ----- -1.423 1.050 -0.186 RESID 189 (H): -0.566 -0.324 ----- -0.445 1.356 0.688 RESID 190 (P): ----- -0.340 ----- 0.372 0.645 ----- RESID 191 (S): -3.698 0.603 ----- -2.498 1.835 0.300 RESID 192 (L): 6.299 -0.860 ----- 1.986 1.670 1.652 RESID 193 (Q): -10.088 -0.202 ----- 0.161 -1.585 0.692 RESID 194 (V): -12.946 0.095 ----- -1.305 ----- -1.568 RESID 195 (L): 0.770 0.050 ----- 3.486 0.197 0.652 RESID 196 (I): 7.261 1.537 ----- 1.005 1.408 1.939 RESID 197 (C): 6.448 0.078 ----- 0.443 2.150 1.579 RESID 198 (K): -4.459 -0.166 ----- -0.323 0.398 -0.623 RESID 199 (N): 1.606 -0.089 ----- 0.611 0.019 -0.202 RESID 200 (C): 8.141 0.148 ----- 2.353 1.976 1.243 RESID 201 (F): 1.539 -0.270 ----- 1.843 0.625 0.985 RESID 202 (K): -2.827 -0.174 ----- -1.237 -0.775 0.543 RESID 203 (Y): 0.025 0.181 ----- -0.690 -0.219 0.445 RESID 204 (Y): 3.489 -1.173 ----- 3.097 0.959 1.227 RESID 205 (M): -4.746 0.157 ----- -4.601 -3.096 -0.735 RESID 206 (S): 3.896 -0.441 ----- 1.777 -1.875 -0.702 RESID 207 (D): -4.126 -0.241 ----- -0.278 0.314 -1.013 RESID 208 (D): -3.921 -0.592 ----- 0.375 -1.488 -0.117 RESID 209 (I): 3.882 -0.471 ----- 2.098 0.596 -0.273 RESID 210 (S): 5.828 -0.272 ----- 0.354 -0.473 0.418 RESID 211 (R): -2.842 0.253 ----- -1.831 3.002 -0.179 RESID 212 (D): -1.400 -0.289 ----- -1.135 -2.421 0.126 RESID 213 (S): 0.030 0.149 ----- -0.030 -0.211 0.170 RESID 214 (D): 0.395 0.055 ----- 0.445 0.192 0.064 RESID 215 (G): -0.529 ----- ----- -0.453 ----- 0.125 RESID 216 (M): 2.372 0.270 ----- -1.257 -3.926 1.073 RESID 217 (D): 5.235 0.198 ----- 0.108 ----- 0.655 RESID 218 (E): -10.872 -0.427 ----- 0.404 ----- 0.193 RESID 219 (Q): -2.628 -0.327 ----- 0.259 ----- -1.294 RESID 220 (C): 4.579 -1.294 ----- 0.506 2.740 -0.483 RESID 221 (R): 5.862 -0.294 ----- -3.112 ----- 0.217 RESID 222 (W): 3.561 -0.223 ----- 0.865 0.663 1.378 RESID 223 (C): 5.705 0.063 ----- 3.202 4.815 1.132 RESID 224 (A): -1.026 0.090 ----- -0.236 -0.044 0.573 RESID 225 (E): -2.569 0.748 ----- -2.650 ----- 0.548 RESID 226 (G): 0.335 ----- ----- -0.826 ----- 1.307 RESID 227 (G): -1.722 ----- ----- 0.402 ----- -0.654 RESID 228 (N): 1.705 0.152 ----- -0.089 -0.821 0.391 RESID 229 (L): -0.467 -0.279 ----- 0.656 -2.058 0.451 RESID 230 (I): 0.503 0.150 ----- 0.723 -0.719 0.583 RESID 231 (C): -0.641 -0.319 ----- 0.093 1.509 0.172 RESID 232 (C): 3.465 -0.561 ----- 3.584 1.175 0.002 RESID 233 (D): -0.867 0.063 ----- 2.525 0.761 0.146 RESID 234 (F): 5.475 -0.096 ----- 1.459 1.720 2.705 RESID 235 (C): 6.432 0.490 ----- -0.070 3.555 0.356 RESID 236 (H): -6.032 0.847 ----- -1.008 2.280 -1.745 RESID 237 (N): 4.892 -0.008 ----- 2.484 ----- 1.232 RESID 238 (A): -2.367 0.459 ----- 0.148 3.290 1.311 RESID 239 (F): -5.727 0.896 ----- 0.078 2.756 0.996 RESID 240 (C): 2.026 0.923 ----- -0.431 3.424 1.802 RESID 241 (K): -5.523 -0.061 ----- -0.244 0.481 -0.706 RESID 242 (K): -1.096 -0.123 ----- 1.351 0.286 -0.568 RESID 243 (C): 8.123 -0.496 ----- 2.554 1.162 1.614 RESID 244 (I): -2.031 -0.470 ----- 1.905 ----- 0.299 RESID 245 (L): -1.095 -0.677 ----- 0.623 0.049 -0.024 RESID 246 (R): -0.485 -0.263 ----- 0.476 0.415 0.443 RESID 247 (N): -4.641 0.118 ----- 0.986 3.485 -0.995 RESID 248 (L): 1.591 0.395 ----- 0.142 -0.056 0.523 RESID 249 (G): 1.877 ----- ----- -0.067 ----- 0.161 RESID 250 (R): -4.003 -0.385 ----- 0.303 -0.271 -0.112 RESID 251 (K): 1.196 0.121 ----- -0.447 -0.434 0.099 RESID 252 (E): 3.026 0.281 ----- -0.656 -1.095 -0.659 RESID 253 (L): -3.430 0.124 ----- -0.057 -0.445 -0.413 RESID 254 (S): -2.831 0.022 ----- -0.336 -0.476 0.424 RESID 255 (T): -1.067 0.006 ----- -0.205 -0.085 0.364 RESID 256 (I): -2.472 -0.142 ----- -0.032 0.298 -0.512 RESID 257 (M): -1.137 0.150 ----- -2.621 -0.613 0.306 RESID 258 (D): 1.580 -0.191 ----- 1.262 0.692 -0.160 RESID 259 (E): 2.660 -0.233 ----- 3.040 0.131 0.327 RESID 260 (N): -0.805 0.317 ----- -0.318 2.290 -0.005 RESID 261 (N): 4.512 0.707 ----- -2.367 2.831 -0.711 RESID 262 (Q): 6.365 0.497 ----- 1.126 0.521 0.752 RESID 263 (W): 4.055 0.263 ----- 0.340 1.041 2.273 RESID 264 (Y): 0.357 0.161 ----- -3.259 -0.682 -0.496 RESID 265 (C): 9.328 ----- ----- ----- ----- -0.040 RESID 266 (Y): ----- -0.652 ----- 1.140 1.241 ----- RESID 267 (I): -0.366 -0.775 ----- 0.289 -3.052 1.635 RESID 268 (C): 5.721 -0.365 ----- 3.585 2.626 -0.435 RESID 269 (H): 5.876 0.472 ----- -0.816 2.274 1.174 RESID 270 (P): ----- 0.502 ----- -0.147 0.991 ----- RESID 271 (E): 0.482 -0.423 ----- 3.769 -1.792 0.295 RESID 272 (P): ----- -0.011 ----- 1.670 0.781 ----- RESID 273 (L): -1.651 -0.456 ----- ----- 0.005 0.659 RESID 274 (L): -2.112 0.110 ----- -0.525 0.680 -0.642 RESID 275 (D): -0.604 0.166 ----- 0.242 -0.993 0.158 RESID 276 (L): 2.477 0.385 ----- -0.020 0.466 0.685 RESID 277 (V): 7.774 0.179 ----- -0.296 0.662 0.641 RESID 278 (T): 0.536 0.074 ----- -0.054 0.310 0.408 RESID 279 (A): 0.820 0.360 ----- -0.076 0.073 0.305 RESID 280 (C): 1.657 0.254 ----- -1.376 -0.633 0.339 RESID 281 (N): -0.460 0.056 ----- -0.778 -1.113 0.713 RESID 282 (S): 0.031 0.196 ----- 0.830 -0.364 0.890 RESID 283 (V): 1.675 0.092 ----- -0.031 0.202 0.184 RESID 284 (F): -0.570 -0.292 ----- 2.445 0.833 0.197 RESID 285 (E): 0.404 0.243 ----- -0.866 0.011 -0.193 RESID 286 (N): -0.266 -0.075 ----- -0.702 0.210 0.159 RESID 287 (L): -1.685 -0.209 ----- -0.794 ----- -0.596 RESID 288 (E): -0.625 0.199 ----- -0.931 -0.241 -0.570 RESID 289 (Q): -1.245 0.057 ----- -0.537 -0.391 0.190 RESID 290 (L): -1.029 0.338 ----- -0.693 0.264 0.408 RESID 291 (L): 1.525 0.228 ----- -0.950 -0.645 0.562 RESID 292 (Q): 2.925 -0.202 ----- 1.536 -0.704 0.426 RESID 293 (Q): -0.821 -0.166 ----- 0.522 -0.594 0.816 RESID 294 (N): -2.170 -0.068 ----- 0.211 1.378 -0.120 RESID 295 (K): -1.076 -0.140 ----- -0.850 -0.813 -0.308 DATA CS_STAT_INFO N RMS: 3.814 ppm Count: 132 Average Difference: -0.251 +/- 3.820 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 146 Average Difference: -0.018 +/- 0.403 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: 1.430 ppm Count: 135 Average Difference: -0.162 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 116 Average Difference: -0.367 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 132 Average Difference: -0.282 +/- 0.729 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.799 -0.412 RESID 156 (A): CA 52.445 52.445 52.077 0.368 RESID 156 (A): CB 19.256 19.256 20.267 -1.011 RESID 157 (M): HA 4.476 4.476 4.771 -0.295 RESID 157 (M): CA 55.401 55.401 55.250 0.151 RESID 158 (A): N 124.828 124.828 124.757 0.071 RESID 158 (A): HA 4.314 4.314 4.539 -0.225 RESID 158 (A): CA 52.511 52.511 51.565 0.946 RESID 158 (A): CB 19.001 19.001 20.044 -1.043 RESID 158 (A): H 8.382 8.382 8.239 0.143 RESID 159 (D): N 119.418 119.418 121.728 -2.310 RESID 159 (D): HA 4.590 4.590 4.757 -0.167 RESID 159 (D): CA 54.136 54.136 54.107 0.029 RESID 159 (D): CB 41.015 41.015 40.341 0.674 RESID 159 (D): H 8.312 8.312 8.488 -0.176 RESID 160 (K): N 121.604 121.604 121.165 0.439 RESID 160 (K): HA 4.343 4.343 4.590 -0.247 RESID 160 (K): H 8.274 8.274 8.294 -0.020 RESID 161 (R): N 121.611 121.611 121.897 -0.286 RESID 161 (R): HA 4.327 4.327 4.543 -0.216 RESID 161 (R): H 8.430 8.430 8.699 -0.269 RESID 162 (G): N 109.606 109.606 109.097 0.509 RESID 162 (G): CA 45.047 45.047 45.658 -0.611 RESID 162 (G): H 8.473 8.473 8.001 0.472 RESID 163 (D): N 120.187 120.187 118.896 1.291 RESID 163 (D): HA 4.649 4.649 4.782 -0.133 RESID 163 (D): CA 54.151 54.151 53.250 0.901 RESID 163 (D): H 8.296 8.296 8.073 0.223 RESID 164 (G): N 108.816 108.816 112.338 -3.522 RESID 164 (G): CA 45.367 45.367 45.080 0.288 RESID 164 (G): H 8.458 8.458 8.469 -0.011 RESID 165 (L): N 121.195 121.195 123.060 -1.865 RESID 165 (L): HA 4.316 4.316 4.606 -0.290 RESID 165 (L): CA 55.000 55.000 55.598 -0.598 RESID 165 (L): CB 41.932 41.932 43.032 -1.100 RESID 165 (L): H 8.137 8.137 8.129 0.008 RESID 166 (H): N 119.387 119.387 123.891 -4.504 RESID 166 (H): HA 4.655 4.655 4.668 -0.013 RESID 166 (H): CA 56.269 56.269 55.632 0.637 RESID 166 (H): CB 30.697 30.697 30.265 0.432 RESID 166 (H): H 8.270 8.270 8.208 0.062 RESID 167 (G): N 109.899 109.899 113.435 -3.536 RESID 167 (G): CA 45.105 45.105 45.279 -0.174 RESID 167 (G): H 8.276 8.276 8.570 -0.294 RESID 168 (I): N 119.597 119.597 122.211 -2.614 RESID 168 (I): HA 4.323 4.323 4.314 0.009 RESID 168 (I): CA 60.600 60.600 59.807 0.793 RESID 168 (I): CB 38.950 38.950 41.098 -2.148 RESID 168 (I): H 7.962 7.962 8.089 -0.127 RESID 169 (V): N 127.578 127.578 125.762 1.816 RESID 169 (V): HA 4.280 4.280 4.070 0.210 RESID 169 (V): CA 61.317 61.317 62.483 -1.166 RESID 169 (V): CB 33.402 33.402 30.510 2.892 RESID 169 (V): H 9.011 9.011 8.406 0.605 RESID 170 (S): N 118.596 118.596 121.896 -3.300 RESID 170 (S): HA 5.140 5.140 4.749 0.391 RESID 170 (S): CA 55.985 55.985 56.422 -0.437 RESID 170 (S): CB 65.261 65.261 65.635 -0.374 RESID 170 (S): H 8.242 8.242 7.675 0.567 RESID 171 (C): N 123.783 123.783 122.918 0.865 RESID 171 (C): HA 4.181 4.181 4.137 0.044 RESID 171 (C): CA 59.844 59.844 60.474 -0.630 RESID 171 (C): CB 31.373 31.373 28.804 2.569 RESID 171 (C): H 8.894 8.894 8.508 0.386 RESID 172 (T): N 121.703 121.703 117.825 3.878 RESID 172 (T): HA 4.386 4.386 4.070 0.316 RESID 172 (T): CA 64.667 64.667 64.638 0.029 RESID 172 (T): CB 69.498 69.498 68.623 0.875 RESID 172 (T): H 8.788 8.788 8.231 0.557 RESID 173 (A): N 131.364 131.364 122.326 9.038 RESID 173 (A): HA 4.496 4.496 4.148 0.348 RESID 173 (A): CA 54.025 54.025 53.622 0.403 RESID 173 (A): CB 22.182 22.182 18.866 3.316 RESID 173 (A): H 9.680 9.680 7.782 1.898 RESID 174 (C): N 115.498 115.498 113.945 1.553 RESID 174 (C): HA 4.968 4.968 4.566 0.402 RESID 174 (C): CA 58.094 58.094 58.786 -0.692 RESID 174 (C): CB 33.244 33.244 28.590 4.654 RESID 174 (C): H 8.470 8.470 7.535 0.935 RESID 175 (G): N 112.464 112.464 108.634 3.830 RESID 175 (G): CA 45.706 45.706 45.015 0.691 RESID 175 (G): H 7.884 7.884 7.969 -0.085 RESID 176 (Q): N 121.784 121.784 117.825 3.959 RESID 176 (Q): HA 4.376 4.376 4.449 -0.073 RESID 176 (Q): CA 56.291 56.291 54.324 1.967 RESID 176 (Q): CB 29.341 29.341 31.853 -2.512 RESID 176 (Q): H 8.723 8.723 7.847 0.876 RESID 177 (Q): N 122.900 122.900 122.859 0.041 RESID 177 (Q): HA 4.530 4.530 4.268 0.262 RESID 177 (Q): CA 56.550 56.550 57.080 -0.530 RESID 177 (Q): CB 28.460 28.460 29.199 -0.739 RESID 177 (Q): H 8.721 8.721 8.575 0.146 RESID 178 (V): N 121.000 121.000 124.490 -3.490 RESID 178 (V): HA 4.524 4.524 3.879 0.645 RESID 178 (V): CA 59.877 59.877 62.657 -2.780 RESID 178 (V): H 8.689 8.689 8.040 0.649 RESID 179 (N): N 121.392 121.392 122.309 -0.917 RESID 179 (N): HA 4.876 4.876 4.264 0.612 RESID 179 (N): CA 52.149 52.149 54.258 -2.109 RESID 179 (N): CB 37.977 37.977 38.103 -0.126 RESID 179 (N): H 8.635 8.635 8.423 0.212 RESID 181 (F): HA 4.460 4.460 4.649 -0.189 RESID 181 (F): CA 56.998 56.998 56.681 0.317 RESID 181 (F): CB 38.393 38.393 39.847 -1.454 RESID 182 (Q): N 119.300 119.300 122.285 -2.985 RESID 182 (Q): HA 4.518 4.518 4.291 0.227 RESID 182 (Q): CA 54.342 54.342 56.702 -2.360 RESID 182 (Q): CB 30.350 30.350 29.955 0.395 RESID 182 (Q): H 7.494 7.494 8.171 -0.677 RESID 183 (K): N 124.516 124.516 126.028 -1.512 RESID 183 (K): HA 3.922 3.922 4.405 -0.483 RESID 183 (K): CA 58.312 58.312 56.182 2.130 RESID 183 (K): CB 32.286 32.286 33.419 -1.133 RESID 183 (K): H 8.779 8.779 8.333 0.446 RESID 184 (D): N 116.500 116.500 120.785 -4.285 RESID 184 (D): HA 4.459 4.459 4.458 0.001 RESID 184 (D): CA 54.536 54.536 55.651 -1.115 RESID 184 (D): CB 39.971 39.971 39.709 0.262 RESID 184 (D): H 8.556 8.556 8.831 -0.275 RESID 185 (S): N 111.505 111.505 112.666 -1.161 RESID 185 (S): HA 4.695 4.695 4.695 0.000 RESID 185 (S): CA 59.747 59.747 58.172 1.575 RESID 185 (S): CB 65.198 65.198 63.900 1.298 RESID 185 (S): H 7.933 7.933 8.561 -0.628 RESID 186 (I): N 113.394 113.394 116.609 -3.215 RESID 186 (I): HA 4.886 4.886 4.907 -0.021 RESID 186 (I): CA 59.579 59.579 60.071 -0.492 RESID 186 (I): CB 41.812 41.812 41.585 0.227 RESID 186 (I): H 7.105 7.105 7.527 -0.422 RESID 187 (Y): N 119.098 119.098 120.514 -1.416 RESID 187 (Y): HA 4.523 4.523 5.244 -0.721 RESID 187 (Y): CA 57.260 57.260 56.298 0.962 RESID 187 (Y): CB 43.440 43.440 41.614 1.826 RESID 187 (Y): H 8.954 8.954 7.708 1.246 RESID 188 (R): N 118.502 118.502 122.496 -3.994 RESID 188 (R): HA 4.637 4.637 4.756 -0.119 RESID 188 (R): CA 54.752 54.752 56.225 -1.473 RESID 188 (R): CB 31.251 31.251 29.931 1.320 RESID 188 (R): H 8.412 8.412 8.640 -0.228 RESID 189 (H): N 126.596 126.596 127.190 -0.594 RESID 189 (H): HA 4.592 4.592 4.885 -0.293 RESID 189 (H): CA 55.721 55.721 56.186 -0.465 RESID 189 (H): CB 32.472 32.472 31.112 1.360 RESID 189 (H): H 9.813 9.813 9.114 0.699 RESID 190 (P): HA 4.298 4.298 4.659 -0.361 RESID 190 (P): CA 65.276 65.276 64.876 0.399 RESID 190 (P): CB 32.851 32.851 32.362 0.489 RESID 191 (S): N 110.003 110.003 113.865 -3.862 RESID 191 (S): HA 4.918 4.918 4.305 0.613 RESID 191 (S): CA 59.031 59.031 60.958 -1.927 RESID 191 (S): CB 65.104 65.104 63.301 1.803 RESID 191 (S): H 8.934 8.934 8.532 0.402 RESID 192 (L): N 120.959 120.959 113.821 7.138 RESID 192 (L): HA 4.129 4.129 4.885 -0.756 RESID 192 (L): CA 55.146 55.146 53.313 1.833 RESID 192 (L): CB 43.996 43.996 42.508 1.488 RESID 192 (L): H 8.649 8.649 7.052 1.597 RESID 193 (Q): N 108.600 108.600 119.063 -10.463 RESID 193 (Q): HA 3.905 3.905 4.091 -0.186 RESID 193 (Q): CA 56.814 56.814 56.633 0.181 RESID 193 (Q): CB 25.034 25.034 26.406 -1.372 RESID 193 (Q): H 8.465 8.465 7.862 0.603 RESID 194 (V): N 105.325 105.325 117.181 -11.856 RESID 194 (V): HA 4.550 4.550 4.515 0.035 RESID 194 (V): CA 58.641 58.641 59.509 -0.868 RESID 194 (V): H 6.256 6.256 7.853 -1.597 RESID 195 (L): N 123.100 123.100 122.121 0.979 RESID 195 (L): HA 4.816 4.816 4.763 0.053 RESID 195 (L): CA 58.182 58.182 54.527 3.655 RESID 195 (L): CB 43.570 43.570 42.814 0.756 RESID 195 (L): H 9.154 9.154 8.521 0.633 RESID 196 (I): N 124.396 124.396 117.182 7.214 RESID 196 (I): HA 6.352 6.352 4.821 1.531 RESID 196 (I): CA 59.230 59.230 58.238 0.992 RESID 196 (I): CB 43.270 43.270 41.830 1.440 RESID 196 (I): H 9.766 9.766 7.816 1.950 RESID 197 (C): N 121.500 121.500 115.034 6.466 RESID 197 (C): HA 5.262 5.262 5.035 0.227 RESID 197 (C): CA 56.703 56.703 56.152 0.551 RESID 197 (C): CB 33.300 33.300 31.405 1.895 RESID 197 (C): H 9.882 9.882 8.251 1.631 RESID 198 (K): N 117.995 117.995 122.047 -4.052 RESID 198 (K): HA 3.989 3.989 4.163 -0.174 RESID 198 (K): CA 59.660 59.660 60.061 -0.401 RESID 198 (K): CB 32.700 32.700 32.183 0.517 RESID 198 (K): H 8.089 8.089 8.543 -0.454 RESID 199 (N): N 119.200 119.200 117.239 1.961 RESID 199 (N): HA 4.514 4.514 4.619 -0.105 RESID 199 (N): CA 56.720 56.720 55.697 1.022 RESID 199 (N): CB 38.167 38.167 37.949 0.218 RESID 199 (N): H 8.356 8.356 8.618 -0.262 RESID 200 (C): N 126.600 126.600 119.361 7.239 RESID 200 (C): HA 4.181 4.181 3.998 0.183 RESID 200 (C): CA 65.495 65.495 63.189 2.306 RESID 200 (C): CB 28.182 28.182 26.193 1.989 RESID 200 (C): H 9.189 9.189 7.766 1.423 RESID 201 (F): N 121.962 121.962 120.495 1.467 RESID 201 (F): HA 3.870 3.870 4.144 -0.274 RESID 201 (F): CA 62.269 62.269 60.200 2.069 RESID 201 (F): CB 39.167 39.167 38.489 0.678 RESID 201 (F): H 8.826 8.826 8.421 0.405 RESID 202 (K): N 117.400 117.400 120.256 -2.856 RESID 202 (K): HA 3.698 3.698 3.873 -0.175 RESID 202 (K): CA 58.952 58.952 60.223 -1.271 RESID 202 (K): CB 31.542 31.542 32.327 -0.785 RESID 202 (K): H 8.512 8.512 7.912 0.600 RESID 203 (Y): N 120.400 120.400 120.387 0.013 RESID 203 (Y): HA 4.414 4.414 4.227 0.187 RESID 203 (Y): CA 60.772 60.772 61.633 -0.861 RESID 203 (Y): CB 38.446 38.446 38.762 -0.316 RESID 203 (Y): H 8.133 8.133 7.758 0.375 RESID 204 (Y): N 121.783 121.783 117.977 3.806 RESID 204 (Y): HA 3.495 3.495 4.640 -1.145 RESID 204 (Y): CA 61.950 61.950 58.719 3.231 RESID 204 (Y): CB 38.492 38.492 37.699 0.793 RESID 204 (Y): H 8.765 8.765 7.535 1.230 RESID 205 (M): N 110.800 110.800 115.087 -4.287 RESID 205 (M): HA 4.349 4.349 4.285 0.064 RESID 205 (M): CA 53.505 53.505 56.717 -3.212 RESID 205 (M): CB 30.384 30.384 32.458 -2.074 RESID 205 (M): H 7.771 7.771 8.528 -0.757 RESID 206 (S): N 116.800 116.800 113.812 2.988 RESID 206 (S): HA 3.919 3.919 4.392 -0.473 RESID 206 (S): CA 61.621 61.621 59.777 1.844 RESID 206 (S): CB 62.611 62.611 64.704 -2.093 RESID 206 (S): H 7.581 7.581 8.259 -0.678 RESID 207 (D): N 117.400 117.400 121.678 -4.278 RESID 207 (D): HA 4.572 4.572 4.745 -0.173 RESID 207 (D): CA 53.099 53.099 53.729 -0.630 RESID 207 (D): CB 43.188 43.188 42.812 0.376 RESID 207 (D): H 7.085 7.085 7.961 -0.876 RESID 208 (D): N 119.405 119.405 122.715 -3.310 RESID 208 (D): HA 4.389 4.389 4.943 -0.554 RESID 208 (D): CA 53.900 53.900 53.456 0.444 RESID 208 (D): CB 41.349 41.349 42.534 -1.185 RESID 208 (D): H 8.439 8.439 8.428 0.011 RESID 209 (I): N 124.698 124.698 120.521 4.177 RESID 209 (I): HA 4.000 4.000 4.314 -0.314 RESID 209 (I): CA 62.278 62.278 60.823 1.455 RESID 209 (I): CB 39.291 39.291 38.166 1.125 RESID 209 (I): H 8.128 8.128 8.429 -0.301 RESID 210 (S): N 126.703 126.703 120.628 6.075 RESID 210 (S): HA 4.365 4.365 4.769 -0.404 RESID 210 (S): CA 57.769 57.769 57.563 0.206 RESID 210 (S): CB 64.991 64.991 64.913 0.078 RESID 210 (S): H 8.815 8.815 8.437 0.378 RESID 211 (R): N 116.885 116.885 120.126 -3.241 RESID 211 (R): HA 5.042 5.042 4.432 0.610 RESID 211 (R): CA 54.400 54.400 55.513 -1.113 RESID 211 (R): CB 34.284 34.284 31.646 2.638 RESID 211 (R): H 8.365 8.365 8.478 -0.113 RESID 212 (D): N 121.982 121.982 124.731 -2.749 RESID 212 (D): HA 4.615 4.615 4.502 0.113 RESID 212 (D): CA 52.222 52.222 55.097 -2.875 RESID 212 (D): CB 41.502 41.502 42.288 -0.785 RESID 212 (D): H 8.706 8.706 8.800 -0.094 RESID 213 (S): N 114.164 114.164 116.034 -1.870 RESID 213 (S): HA 4.212 4.212 4.172 0.040 RESID 213 (S): CA 60.840 60.840 60.631 0.209 RESID 213 (S): CB 62.714 62.714 63.336 -0.622 RESID 213 (S): H 8.687 8.687 8.830 -0.143 RESID 214 (D): N 120.899 120.899 119.771 1.128 RESID 214 (D): HA 4.825 4.825 4.677 0.148 RESID 214 (D): CA 54.211 54.211 53.375 0.836 RESID 214 (D): CB 41.558 41.558 40.882 0.676 RESID 214 (D): H 8.193 8.193 7.912 0.281 RESID 215 (G): N 108.300 108.300 108.146 0.154 RESID 215 (G): CA 45.397 45.397 45.938 -0.541 RESID 215 (G): H 8.234 8.234 8.076 0.158 RESID 216 (M): N 120.002 120.002 119.273 0.729 RESID 216 (M): HA 4.972 4.972 4.527 0.445 RESID 216 (M): CA 53.151 53.151 54.416 -1.265 RESID 216 (M): CB 32.311 32.311 35.011 -2.700 RESID 216 (M): H 8.376 8.376 7.268 1.108 RESID 217 (D): N 127.300 127.300 128.548 -1.248 RESID 217 (D): HA 4.966 4.966 4.388 0.578 RESID 217 (D): CA 55.569 55.569 56.076 -0.507 RESID 217 (D): H 9.368 9.368 8.829 0.539 RESID 218 (E): N 114.400 114.400 127.296 -12.896 RESID 218 (E): HA 4.156 4.156 4.557 -0.401 RESID 218 (E): CA 55.850 55.850 55.611 0.239 RESID 218 (E): H 8.583 8.583 8.243 0.340 RESID 219 (Q): N 115.500 115.500 116.672 -1.172 RESID 219 (Q): HA 4.311 4.311 4.535 -0.224 RESID 219 (Q): CA 55.346 55.346 55.249 0.097 RESID 219 (Q): H 7.158 7.158 8.263 -1.105 RESID 220 (C): N 122.600 122.600 117.830 4.770 RESID 220 (C): HA 4.077 4.077 5.211 -1.134 RESID 220 (C): CA 57.529 57.529 56.616 0.913 RESID 220 (C): CB 31.972 31.972 29.792 2.180 RESID 220 (C): H 8.248 8.248 8.512 -0.264 RESID 221 (R): N 130.363 130.363 123.641 6.722 RESID 221 (R): HA 4.067 4.067 4.470 -0.403 RESID 221 (R): CA 55.016 55.016 57.831 -2.815 RESID 221 (R): H 9.145 9.145 8.674 0.471 RESID 222 (W): N 124.200 124.200 120.826 3.374 RESID 222 (W): HA 4.436 4.436 4.713 -0.277 RESID 222 (W): CA 60.080 60.080 59.357 0.723 RESID 222 (W): CB 31.194 31.194 30.395 0.799 RESID 222 (W): H 9.689 9.689 8.284 1.405 RESID 223 (C): N 116.297 116.297 111.131 5.166 RESID 223 (C): HA 5.091 5.091 5.182 -0.091 RESID 223 (C): CA 59.102 59.102 56.389 2.713 RESID 223 (C): CB 32.338 32.338 27.049 5.289 RESID 223 (C): H 8.822 8.822 7.782 1.040 RESID 224 (A): N 123.112 123.112 123.590 -0.478 RESID 224 (A): HA 4.406 4.406 4.264 0.142 RESID 224 (A): CA 52.851 52.851 53.553 -0.702 RESID 224 (A): CB 17.720 17.720 17.610 0.110 RESID 224 (A): H 8.787 8.787 8.168 0.619 RESID 225 (E): N 118.300 118.300 120.976 -2.676 RESID 225 (E): HA 5.308 5.308 4.516 0.792 RESID 225 (E): CA 53.299 53.299 56.139 -2.840 RESID 225 (E): H 8.541 8.541 8.027 0.514 RESID 226 (G): N 111.995 111.995 111.145 0.850 RESID 226 (G): CA 44.403 44.403 44.894 -0.491 RESID 226 (G): H 9.837 9.837 8.553 1.284 RESID 227 (G): N 106.600 106.600 108.661 -2.061 RESID 227 (G): CA 44.971 44.971 44.757 0.214 RESID 227 (G): H 7.772 7.772 8.347 -0.575 RESID 228 (N): N 124.277 124.277 122.479 1.798 RESID 228 (N): HA 5.081 5.081 4.933 0.148 RESID 228 (N): CA 53.100 53.100 52.738 0.362 RESID 228 (N): CB 38.084 38.084 38.866 -0.782 RESID 228 (N): H 8.876 8.876 8.476 0.400 RESID 229 (L): N 123.050 123.050 123.634 -0.584 RESID 229 (L): HA 4.600 4.600 4.962 -0.362 RESID 229 (L): CA 54.362 54.362 53.731 0.631 RESID 229 (L): CB 43.500 43.500 45.451 -1.951 RESID 229 (L): H 8.901 8.901 8.599 0.302 RESID 230 (I): N 123.552 123.552 121.837 1.715 RESID 230 (I): HA 4.485 4.485 4.257 0.228 RESID 230 (I): CA 60.700 60.700 60.090 0.610 RESID 230 (I): CB 37.399 37.399 38.174 -0.775 RESID 230 (I): H 9.406 9.406 9.180 0.226 RESID 231 (C): N 124.637 124.637 127.560 -2.923 RESID 231 (C): HA 4.875 4.875 4.965 -0.090 RESID 231 (C): CA 58.359 58.359 59.484 -1.125 RESID 231 (C): CB 29.434 29.434 28.833 0.601 RESID 231 (C): H 8.809 8.809 8.687 0.122 RESID 232 (C): N 125.697 125.697 126.000 -0.303 RESID 232 (C): HA 4.284 4.284 4.839 -0.555 RESID 232 (C): CA 61.884 61.884 57.995 3.889 RESID 232 (C): CB 31.170 31.170 29.686 1.484 RESID 232 (C): H 8.579 8.579 8.760 -0.181 RESID 233 (D): N 123.600 123.600 126.318 -2.718 RESID 233 (D): HA 4.757 4.757 4.674 0.083 RESID 233 (D): CA 56.989 56.989 54.343 2.647 RESID 233 (D): CB 41.629 41.629 40.068 1.561 RESID 233 (D): H 8.577 8.577 8.126 0.451 RESID 234 (F): N 122.100 122.100 116.977 5.123 RESID 234 (F): HA 4.526 4.526 4.590 -0.064 RESID 234 (F): CA 59.909 59.909 58.257 1.652 RESID 234 (F): CB 41.849 41.849 39.996 1.853 RESID 234 (F): H 10.432 10.432 7.428 3.004 RESID 235 (C): N 124.300 124.300 117.816 6.484 RESID 235 (C): HA 5.156 5.156 4.735 0.421 RESID 235 (C): CA 58.045 58.045 58.109 -0.064 RESID 235 (C): CB 31.407 31.407 27.796 3.611 RESID 235 (C): H 8.476 8.476 8.063 0.413 RESID 236 (H): N 112.598 112.598 119.349 -6.751 RESID 236 (H): HA 4.983 4.983 4.132 0.851 RESID 236 (H): CA 55.398 55.398 56.716 -1.318 RESID 236 (H): CB 30.257 30.257 28.093 2.164 RESID 236 (H): H 6.699 6.699 8.178 -1.479 RESID 237 (N): N 123.600 123.600 118.229 5.371 RESID 237 (N): HA 4.801 4.801 4.907 -0.106 RESID 237 (N): CA 55.616 55.616 52.899 2.717 RESID 237 (N): H 9.097 9.097 7.865 1.232 RESID 238 (A): N 122.000 122.000 124.358 -2.358 RESID 238 (A): HA 5.409 5.409 5.032 0.377 RESID 238 (A): CA 50.364 50.364 50.255 0.109 RESID 238 (A): CB 25.070 25.070 21.850 3.220 RESID 238 (A): H 9.885 9.885 8.578 1.307 RESID 239 (F): N 116.707 116.707 122.070 -5.363 RESID 239 (F): HA 6.028 6.028 5.136 0.892 RESID 239 (F): CA 56.217 56.217 56.652 -0.435 RESID 239 (F): CB 44.664 44.664 42.808 1.856 RESID 239 (F): H 9.450 9.450 8.630 0.820 RESID 240 (C): N 126.682 126.682 124.682 2.000 RESID 240 (C): HA 5.622 5.622 4.789 0.833 RESID 240 (C): CA 57.342 57.342 57.807 -0.466 RESID 240 (C): CB 32.257 32.257 28.785 3.472 RESID 240 (C): H 11.309 11.309 9.507 1.802 RESID 241 (K): N 117.865 117.865 123.786 -5.921 RESID 241 (K): HA 3.849 3.849 3.947 -0.098 RESID 241 (K): CA 60.070 60.070 60.228 -0.158 RESID 241 (K): CB 32.798 32.798 32.316 0.482 RESID 241 (K): H 8.230 8.230 9.010 -0.780 RESID 242 (K): N 117.949 117.949 119.056 -1.107 RESID 242 (K): HA 3.978 3.978 4.120 -0.142 RESID 242 (K): CA 60.370 60.370 59.069 1.301 RESID 242 (K): CB 32.316 32.316 32.184 0.132 RESID 242 (K): H 7.945 7.945 8.457 -0.512 RESID 243 (C): N 125.305 125.305 117.554 7.751 RESID 243 (C): HA 3.742 3.742 4.277 -0.535 RESID 243 (C): CA 64.827 64.827 62.654 2.173 RESID 243 (C): CB 28.241 28.241 27.348 0.893 RESID 243 (C): H 9.297 9.297 7.725 1.572 RESID 244 (I): N 119.687 119.687 121.556 -1.869 RESID 244 (I): HA 3.607 3.607 3.936 -0.329 RESID 244 (I): CA 65.950 65.950 65.706 0.244 RESID 244 (I): H 7.997 7.997 7.711 0.286 RESID 245 (L): N 120.280 120.280 120.672 -0.392 RESID 245 (L): HA 3.685 3.685 4.302 -0.617 RESID 245 (L): CA 58.235 58.235 57.558 0.677 RESID 245 (L): CB 41.958 41.958 42.072 -0.114 RESID 245 (L): H 8.810 8.810 8.823 -0.013 RESID 246 (R): N 116.901 116.901 117.640 -0.739 RESID 246 (R): HA 3.817 3.817 4.085 -0.268 RESID 246 (R): CA 58.980 58.980 58.140 0.840 RESID 246 (R): CB 30.600 30.600 30.026 0.574 RESID 246 (R): H 8.086 8.086 7.680 0.406 RESID 247 (N): N 111.200 111.200 115.851 -4.651 RESID 247 (N): HA 4.603 4.603 4.513 0.090 RESID 247 (N): CA 55.808 55.808 54.822 0.986 RESID 247 (N): CB 42.484 42.484 38.961 3.523 RESID 247 (N): H 7.136 7.136 8.163 -1.027 RESID 248 (L): N 118.807 118.807 117.155 1.652 RESID 248 (L): HA 4.814 4.814 4.338 0.476 RESID 248 (L): CA 55.189 55.189 55.008 0.181 RESID 248 (L): CB 43.698 43.698 43.674 0.024 RESID 248 (L): H 8.515 8.515 8.018 0.497 RESID 249 (G): N 108.000 108.000 106.533 1.467 RESID 249 (G): CA 44.628 44.628 44.586 0.042 RESID 249 (G): H 7.955 7.955 7.568 0.387 RESID 250 (R): N 117.797 117.797 120.999 -3.202 RESID 250 (R): HA 3.843 3.843 4.303 -0.460 RESID 250 (R): CA 58.682 58.682 58.129 0.553 RESID 250 (R): CB 29.860 29.860 30.345 -0.485 RESID 250 (R): H 8.559 8.559 8.669 -0.110 RESID 251 (K): N 120.900 120.900 119.835 1.065 RESID 251 (K): HA 4.156 4.156 4.007 0.149 RESID 251 (K): CA 59.156 59.156 59.678 -0.522 RESID 251 (K): CB 31.360 31.360 31.851 -0.490 RESID 251 (K): H 8.655 8.655 8.512 0.143 RESID 252 (E): N 122.000 122.000 118.725 3.275 RESID 252 (E): HA 4.351 4.351 4.089 0.262 RESID 252 (E): CA 58.582 58.582 59.194 -0.612 RESID 252 (E): CB 28.400 28.400 29.426 -1.026 RESID 252 (E): H 7.705 7.705 8.399 -0.694 RESID 253 (L): N 117.400 117.400 120.554 -3.154 RESID 253 (L): HA 3.917 3.917 3.825 0.092 RESID 253 (L): CA 57.998 57.998 58.032 -0.034 RESID 253 (L): CB 41.482 41.482 41.865 -0.383 RESID 253 (L): H 7.285 7.285 7.662 -0.377 RESID 254 (S): N 112.100 112.100 114.014 -1.914 RESID 254 (S): HA 4.107 4.107 4.127 -0.020 RESID 254 (S): CA 61.603 61.603 61.984 -0.381 RESID 254 (S): CB 62.622 62.622 63.134 -0.512 RESID 254 (S): H 8.326 8.326 8.097 0.229 RESID 255 (T): N 118.151 118.151 118.691 -0.540 RESID 255 (T): HA 4.026 4.026 3.999 0.027 RESID 255 (T): CA 66.261 66.261 66.623 -0.362 RESID 255 (T): CB 68.735 68.735 68.853 -0.118 RESID 255 (T): H 7.972 7.972 7.770 0.202 RESID 256 (I): N 120.100 120.100 122.711 -2.611 RESID 256 (I): HA 3.463 3.463 3.584 -0.121 RESID 256 (I): CA 64.774 64.774 65.033 -0.259 RESID 256 (I): CB 37.741 37.741 37.410 0.331 RESID 256 (I): H 7.868 7.868 8.552 -0.684 RESID 257 (M): N 114.876 114.876 116.284 -1.408 RESID 257 (M): HA 4.211 4.211 4.066 0.145 RESID 257 (M): CA 55.691 55.691 58.346 -2.655 RESID 257 (M): CB 32.000 32.000 32.665 -0.665 RESID 257 (M): H 7.606 7.606 7.355 0.251 RESID 258 (D): N 119.976 119.976 118.361 1.615 RESID 258 (D): HA 4.538 4.538 4.761 -0.223 RESID 258 (D): CA 54.912 54.912 53.549 1.363 RESID 258 (D): CB 41.500 41.500 40.685 0.815 RESID 258 (D): H 7.444 7.444 7.569 -0.125 RESID 259 (E): N 124.388 124.388 122.537 1.851 RESID 259 (E): HA 4.287 4.287 4.516 -0.229 RESID 259 (E): CA 57.571 57.571 55.017 2.554 RESID 259 (E): CB 29.542 29.542 29.997 -0.455 RESID 259 (E): H 8.559 8.559 8.111 0.448 RESID 260 (N): N 117.201 117.201 117.065 0.136 RESID 260 (N): HA 4.742 4.742 4.407 0.335 RESID 260 (N): CA 53.743 53.743 54.200 -0.457 RESID 260 (N): CB 38.918 38.918 37.305 1.613 RESID 260 (N): H 8.673 8.673 8.780 -0.107 RESID 261 (N): N 117.900 117.900 112.782 5.118 RESID 261 (N): HA 4.985 4.985 4.305 0.680 RESID 261 (N): CA 52.302 52.302 54.677 -2.375 RESID 261 (N): CB 40.614 40.614 37.492 3.122 RESID 261 (N): H 7.956 7.956 8.699 -0.743 RESID 262 (Q): N 121.500 121.500 115.434 6.066 RESID 262 (Q): HA 4.608 4.608 4.080 0.528 RESID 262 (Q): CA 55.776 55.776 54.642 1.135 RESID 262 (Q): CB 30.558 30.558 29.789 0.769 RESID 262 (Q): H 8.493 8.493 7.765 0.728 RESID 263 (W): N 128.056 128.056 123.223 4.833 RESID 263 (W): HA 4.971 4.971 4.733 0.238 RESID 263 (W): CA 58.097 58.097 57.997 0.100 RESID 263 (W): CB 30.493 30.493 30.149 0.344 RESID 263 (W): H 10.497 10.497 8.035 2.462 RESID 264 (Y): N 126.600 126.600 124.960 1.640 RESID 264 (Y): HA 4.402 4.402 4.426 -0.024 RESID 264 (Y): CA 56.671 56.671 58.505 -1.834 RESID 264 (Y): CB 39.008 39.008 40.517 -1.508 RESID 264 (Y): H 7.545 7.545 8.156 -0.611 RESID 265 (C): N 124.622 124.622 114.514 10.108 RESID 265 (C): H 8.586 8.586 8.084 0.502 RESID 266 (Y): HA 4.192 4.192 4.795 -0.603 RESID 266 (Y): CA 57.715 57.715 56.647 1.068 RESID 266 (Y): CB 37.920 37.920 36.599 1.321 RESID 267 (I): N 119.504 119.504 119.639 -0.135 RESID 267 (I): HA 3.950 3.950 4.516 -0.566 RESID 267 (I): CA 61.249 61.249 60.940 0.309 RESID 267 (I): CB 35.533 35.533 38.553 -3.021 RESID 267 (I): H 9.160 9.160 7.487 1.673 RESID 268 (C): N 124.100 124.100 118.360 5.740 RESID 268 (C): HA 3.814 3.814 4.172 -0.358 RESID 268 (C): CA 65.300 65.300 61.687 3.613 RESID 268 (C): CB 29.721 29.721 27.101 2.620 RESID 268 (C): H 7.818 7.818 8.257 -0.439 RESID 269 (H): N 117.127 117.127 111.171 5.956 RESID 269 (H): HA 5.129 5.129 4.653 0.476 RESID 269 (H): CA 52.161 52.161 53.037 -0.876 RESID 269 (H): CB 31.192 31.192 28.804 2.388 RESID 269 (H): H 8.953 8.953 7.794 1.159 RESID 270 (P): HA 4.942 4.942 4.436 0.506 RESID 270 (P): CA 63.308 63.308 63.465 -0.157 RESID 270 (P): CB 32.642 32.642 31.573 1.069 RESID 271 (E): N 123.504 123.504 122.816 0.688 RESID 271 (E): HA 4.020 4.020 4.354 -0.334 RESID 271 (E): CA 61.869 61.869 58.110 3.759 RESID 271 (E): CB 27.051 27.051 28.844 -1.793 RESID 271 (E): H 8.402 8.402 8.115 0.287 RESID 272 (P): HA 4.542 4.542 4.522 0.020 RESID 272 (P): CA 65.359 65.359 63.610 1.749 RESID 272 (P): CB 32.142 32.142 31.267 0.875 RESID 273 (L): N 112.296 112.296 114.197 -1.901 RESID 273 (L): HA 4.474 4.474 4.903 -0.429 RESID 273 (L): CB 41.542 41.542 41.411 0.131 RESID 273 (L): H 8.090 8.090 7.439 0.651 RESID 274 (L): N 121.388 121.388 123.092 -1.704 RESID 274 (L): HA 4.027 4.027 3.925 0.102 RESID 274 (L): CA 59.301 59.301 59.346 -0.045 RESID 274 (L): CB 42.100 42.100 41.647 0.453 RESID 274 (L): H 7.823 7.823 7.789 0.034 RESID 275 (D): N 118.600 118.600 118.250 0.350 RESID 275 (D): HA 4.541 4.541 4.324 0.217 RESID 275 (D): CA 57.703 57.703 57.710 -0.007 RESID 275 (D): CB 39.443 39.443 40.291 -0.848 RESID 275 (D): H 8.694 8.694 8.424 0.270 RESID 276 (L): N 123.192 123.192 120.484 2.708 RESID 276 (L): HA 4.392 4.392 3.995 0.397 RESID 276 (L): CA 57.971 57.971 57.967 0.005 RESID 276 (L): CB 42.542 42.542 42.017 0.525 RESID 276 (L): H 8.013 8.013 7.335 0.678 RESID 277 (V): N 126.898 126.898 118.308 8.590 RESID 277 (V): HA 3.855 3.855 3.650 0.205 RESID 277 (V): CA 66.663 66.663 66.376 0.287 RESID 277 (V): CB 32.058 32.058 30.652 1.405 RESID 277 (V): H 8.781 8.781 7.808 0.973 RESID 278 (T): N 117.500 117.500 116.084 1.416 RESID 278 (T): HA 4.030 4.030 3.910 0.120 RESID 278 (T): CA 66.589 66.589 67.185 -0.596 RESID 278 (T): CB 68.410 68.410 68.424 -0.014 RESID 278 (T): H 8.722 8.722 8.318 0.404 RESID 279 (A): N 124.700 124.700 123.879 0.821 RESID 279 (A): HA 4.261 4.261 4.087 0.174 RESID 279 (A): CA 55.296 55.296 55.060 0.236 RESID 279 (A): CB 17.949 17.949 17.859 0.090 RESID 279 (A): H 8.239 8.239 7.843 0.396 RESID 280 (C): N 119.276 119.276 117.867 1.409 RESID 280 (C): HA 4.114 4.114 3.934 0.180 RESID 280 (C): CA 62.103 62.103 63.095 -0.992 RESID 280 (C): CB 26.496 26.496 26.692 -0.196 RESID 280 (C): H 8.128 8.128 7.771 0.357 RESID 281 (N): N 118.000 118.000 118.657 -0.657 RESID 281 (N): HA 4.560 4.560 4.587 -0.027 RESID 281 (N): CA 56.139 56.139 56.543 -0.404 RESID 281 (N): CB 36.965 36.965 38.054 -1.089 RESID 281 (N): H 8.725 8.725 7.982 0.743 RESID 282 (S): N 116.601 116.601 117.370 -0.769 RESID 282 (S): HA 4.363 4.363 4.185 0.178 RESID 282 (S): CA 61.899 61.899 61.792 0.106 RESID 282 (S): CB 62.630 62.630 63.153 -0.523 RESID 282 (S): H 8.542 8.542 7.586 0.956 RESID 283 (V): N 123.272 123.272 122.063 1.209 RESID 283 (V): HA 3.677 3.677 3.500 0.177 RESID 283 (V): CA 66.508 66.508 66.752 -0.244 RESID 283 (V): CB 31.218 31.218 31.472 -0.254 RESID 283 (V): H 7.990 7.990 7.894 0.096 RESID 284 (F): N 118.594 118.594 118.972 -0.378 RESID 284 (F): HA 4.013 4.013 4.279 -0.266 RESID 284 (F): CA 63.500 63.500 61.235 2.265 RESID 284 (F): CB 38.996 38.996 38.436 0.560 RESID 284 (F): H 8.190 8.190 7.894 0.296 RESID 285 (E): N 120.905 120.905 120.051 0.854 RESID 285 (E): HA 4.205 4.205 4.062 0.143 RESID 285 (E): CA 59.214 59.214 60.006 -0.792 RESID 285 (E): CB 29.500 29.500 29.422 0.077 RESID 285 (E): H 8.699 8.699 8.512 0.187 RESID 286 (N): N 117.997 117.997 118.319 -0.322 RESID 286 (N): HA 4.595 4.595 4.671 -0.076 RESID 286 (N): CA 55.615 55.615 56.052 -0.437 RESID 286 (N): CB 38.852 38.852 38.793 0.059 RESID 286 (N): H 8.082 8.082 7.972 0.110 RESID 287 (L): N 120.800 120.800 122.756 -1.956 RESID 287 (L): HA 4.117 4.117 4.335 -0.218 RESID 287 (L): CA 57.798 57.798 58.241 -0.443 RESID 287 (L): H 7.904 7.904 8.600 -0.696 RESID 288 (E): N 118.200 118.200 118.887 -0.687 RESID 288 (E): HA 4.079 4.079 4.002 0.077 RESID 288 (E): CA 58.997 58.997 60.304 -1.307 RESID 288 (E): CB 29.242 29.242 29.095 0.147 RESID 288 (E): H 8.157 8.157 8.395 -0.238 RESID 289 (Q): N 117.400 117.400 117.766 -0.366 RESID 289 (Q): HA 4.174 4.174 4.116 0.058 RESID 289 (Q): CA 57.989 57.989 58.420 -0.431 RESID 289 (Q): CB 28.080 28.080 28.308 -0.228 RESID 289 (Q): H 7.869 7.869 7.802 0.067 RESID 290 (L): N 121.000 121.000 122.556 -1.556 RESID 290 (L): HA 4.173 4.173 4.009 0.164 RESID 290 (L): CA 57.138 57.138 57.722 -0.584 RESID 290 (L): CB 42.000 42.000 41.737 0.263 RESID 290 (L): H 7.968 7.968 7.954 0.014 RESID 291 (L): N 118.900 118.900 117.448 1.452 RESID 291 (L): HA 4.241 4.241 4.032 0.209 RESID 291 (L): CA 56.360 56.360 57.189 -0.829 RESID 291 (L): CB 41.472 41.472 42.189 -0.717 RESID 291 (L): H 8.154 8.154 7.755 0.399 RESID 292 (Q): N 117.993 117.993 117.130 0.863 RESID 292 (Q): HA 4.272 4.272 4.444 -0.172 RESID 292 (Q): CA 56.632 56.632 55.511 1.121 RESID 292 (Q): CB 28.584 28.584 28.969 -0.385 RESID 292 (Q): H 7.896 7.896 7.585 0.311 RESID 293 (Q): N 118.889 118.889 119.098 -0.209 RESID 293 (Q): HA 4.269 4.269 4.460 -0.191 RESID 293 (Q): CA 56.454 56.454 56.017 0.437 RESID 293 (Q): CB 29.069 29.069 30.493 -1.424 RESID 293 (Q): H 8.091 8.091 7.502 0.589 RESID 294 (N): N 118.604 118.604 123.133 -4.529 RESID 294 (N): HA 4.759 4.759 4.820 -0.061 RESID 294 (N): CA 53.221 53.221 53.179 0.042 RESID 294 (N): CB 38.733 38.733 39.646 -0.913 RESID 294 (N): H 8.273 8.273 8.548 -0.275 RESID 295 (K): N 121.685 121.685 119.759 1.926 RESID 295 (K): HA 4.360 4.360 4.584 -0.224 RESID 295 (K): CA 56.173 56.173 56.343 -0.170 RESID 295 (K): CB 32.535 32.535 33.413 -0.878 RESID 295 (K): H 8.089 8.089 8.113 -0.024 N HA C CA CB H RESID 157 (M): ----- -0.295 ----- 0.151 ----- ----- RESID 158 (A): 0.071 -0.225 ----- 0.946 -1.043 0.143 RESID 159 (D): -2.310 -0.167 ----- 0.029 0.674 -0.176 RESID 160 (K): 0.439 -0.247 ----- ----- ----- -0.020 RESID 161 (R): -0.286 -0.216 ----- ----- ----- -0.269 RESID 162 (G): 0.509 ----- ----- -0.611 ----- 0.472 RESID 163 (D): 1.291 -0.133 ----- 0.901 ----- 0.223 RESID 164 (G): -3.522 ----- ----- 0.288 ----- -0.011 RESID 165 (L): -1.865 -0.290 ----- -0.598 -1.100 0.008 RESID 166 (H): -4.504 -0.013 ----- 0.637 0.432 0.062 RESID 167 (G): -3.536 ----- ----- -0.174 ----- -0.294 RESID 168 (I): -2.614 0.009 ----- 0.793 -2.148 -0.127 RESID 169 (V): 1.816 0.210 ----- -1.166 2.892 0.605 RESID 170 (S): -3.300 0.391 ----- -0.437 -0.374 0.567 RESID 171 (C): 0.865 0.044 ----- -0.630 2.569 0.386 RESID 172 (T): 3.878 0.316 ----- 0.029 0.875 0.557 RESID 173 (A): 9.038 0.348 ----- 0.403 3.316 1.898 RESID 174 (C): 1.553 0.402 ----- -0.692 4.654 0.935 RESID 175 (G): 3.830 ----- ----- 0.691 ----- -0.085 RESID 176 (Q): 3.959 -0.073 ----- 1.967 -2.512 0.876 RESID 177 (Q): 0.041 0.262 ----- -0.530 -0.739 0.146 RESID 178 (V): -3.490 0.645 ----- -2.780 ----- 0.649 RESID 179 (N): -0.917 0.612 ----- -2.109 -0.126 0.212 RESID 181 (F): ----- -0.189 ----- 0.317 -1.454 ----- RESID 182 (Q): -2.985 0.227 ----- -2.360 0.395 -0.677 RESID 183 (K): -1.512 -0.483 ----- 2.130 -1.133 0.446 RESID 184 (D): -4.285 0.001 ----- -1.115 0.262 -0.275 RESID 185 (S): -1.161 0.000 ----- 1.575 1.298 -0.628 RESID 186 (I): -3.215 -0.021 ----- -0.492 0.227 -0.422 RESID 187 (Y): -1.416 -0.721 ----- 0.962 1.826 1.246 RESID 188 (R): -3.994 -0.119 ----- -1.473 1.320 -0.228 RESID 189 (H): -0.594 -0.293 ----- -0.465 1.360 0.699 RESID 190 (P): ----- -0.361 ----- 0.399 0.489 ----- RESID 191 (S): -3.862 0.613 ----- -1.927 1.803 0.402 RESID 192 (L): 7.138 -0.756 ----- 1.833 1.488 1.597 RESID 193 (Q): -10.463 -0.186 ----- 0.181 -1.372 0.603 RESID 194 (V): -11.856 0.035 ----- -0.868 ----- -1.597 RESID 195 (L): 0.979 0.053 ----- 3.655 0.756 0.633 RESID 196 (I): 7.214 1.531 ----- 0.992 1.440 1.950 RESID 197 (C): 6.466 0.227 ----- 0.551 1.895 1.631 RESID 198 (K): -4.052 -0.174 ----- -0.401 0.517 -0.454 RESID 199 (N): 1.961 -0.105 ----- 1.022 0.218 -0.262 RESID 200 (C): 7.239 0.183 ----- 2.306 1.989 1.423 RESID 201 (F): 1.467 -0.274 ----- 2.069 0.678 0.405 RESID 202 (K): -2.856 -0.175 ----- -1.271 -0.785 0.600 RESID 203 (Y): 0.013 0.187 ----- -0.861 -0.316 0.375 RESID 204 (Y): 3.806 -1.145 ----- 3.231 0.793 1.230 RESID 205 (M): -4.287 0.064 ----- -3.212 -2.074 -0.757 RESID 206 (S): 2.988 -0.473 ----- 1.844 -2.093 -0.678 RESID 207 (D): -4.278 -0.173 ----- -0.630 0.376 -0.876 RESID 208 (D): -3.310 -0.554 ----- 0.444 -1.185 0.011 RESID 209 (I): 4.177 -0.314 ----- 1.455 1.125 -0.301 RESID 210 (S): 6.075 -0.404 ----- 0.206 0.078 0.378 RESID 211 (R): -3.241 0.610 ----- -1.113 2.638 -0.113 RESID 212 (D): -2.749 0.113 ----- -2.875 -0.785 -0.094 RESID 213 (S): -1.870 0.040 ----- 0.209 -0.622 -0.143 RESID 214 (D): 1.128 0.148 ----- 0.836 0.676 0.281 RESID 215 (G): 0.154 ----- ----- -0.541 ----- 0.158 RESID 216 (M): 0.729 0.445 ----- -1.265 -2.700 1.108 RESID 217 (D): -1.248 0.578 ----- -0.507 ----- 0.539 RESID 218 (E): -12.896 -0.401 ----- 0.239 ----- 0.340 RESID 219 (Q): -1.172 -0.224 ----- 0.097 ----- -1.105 RESID 220 (C): 4.770 -1.134 ----- 0.913 2.180 -0.264 RESID 221 (R): 6.722 -0.403 ----- -2.815 ----- 0.471 RESID 222 (W): 3.374 -0.277 ----- 0.723 0.799 1.405 RESID 223 (C): 5.166 -0.091 ----- 2.713 5.289 1.040 RESID 224 (A): -0.478 0.142 ----- -0.702 0.110 0.619 RESID 225 (E): -2.676 0.792 ----- -2.840 ----- 0.514 RESID 226 (G): 0.850 ----- ----- -0.491 ----- 1.284 RESID 227 (G): -2.061 ----- ----- 0.214 ----- -0.575 RESID 228 (N): 1.798 0.148 ----- 0.362 -0.782 0.400 RESID 229 (L): -0.584 -0.362 ----- 0.631 -1.951 0.302 RESID 230 (I): 1.715 0.228 ----- 0.610 -0.775 0.226 RESID 231 (C): -2.923 -0.090 ----- -1.125 0.601 0.122 RESID 232 (C): -0.303 -0.555 ----- 3.889 1.484 -0.181 RESID 233 (D): -2.718 0.083 ----- 2.647 1.561 0.451 RESID 234 (F): 5.123 -0.064 ----- 1.652 1.853 3.004 RESID 235 (C): 6.484 0.421 ----- -0.064 3.611 0.413 RESID 236 (H): -6.751 0.851 ----- -1.318 2.164 -1.479 RESID 237 (N): 5.371 -0.106 ----- 2.717 ----- 1.232 RESID 238 (A): -2.358 0.377 ----- 0.109 3.220 1.307 RESID 239 (F): -5.363 0.892 ----- -0.435 1.856 0.820 RESID 240 (C): 2.000 0.833 ----- -0.466 3.472 1.802 RESID 241 (K): -5.921 -0.098 ----- -0.158 0.482 -0.780 RESID 242 (K): -1.107 -0.142 ----- 1.301 0.132 -0.512 RESID 243 (C): 7.751 -0.535 ----- 2.173 0.893 1.572 RESID 244 (I): -1.869 -0.329 ----- 0.244 ----- 0.286 RESID 245 (L): -0.392 -0.617 ----- 0.677 -0.114 -0.013 RESID 246 (R): -0.739 -0.268 ----- 0.840 0.574 0.406 RESID 247 (N): -4.651 0.090 ----- 0.986 3.523 -1.027 RESID 248 (L): 1.652 0.476 ----- 0.181 0.024 0.497 RESID 249 (G): 1.467 ----- ----- 0.042 ----- 0.387 RESID 250 (R): -3.202 -0.460 ----- 0.553 -0.485 -0.110 RESID 251 (K): 1.065 0.149 ----- -0.522 -0.490 0.143 RESID 252 (E): 3.275 0.262 ----- -0.612 -1.026 -0.694 RESID 253 (L): -3.154 0.092 ----- -0.034 -0.383 -0.377 RESID 254 (S): -1.914 -0.020 ----- -0.381 -0.512 0.229 RESID 255 (T): -0.540 0.027 ----- -0.362 -0.118 0.202 RESID 256 (I): -2.611 -0.121 ----- -0.259 0.331 -0.684 RESID 257 (M): -1.408 0.145 ----- -2.655 -0.665 0.251 RESID 258 (D): 1.615 -0.223 ----- 1.363 0.815 -0.125 RESID 259 (E): 1.851 -0.229 ----- 2.554 -0.455 0.448 RESID 260 (N): 0.136 0.335 ----- -0.457 1.613 -0.107 RESID 261 (N): 5.118 0.680 ----- -2.375 3.122 -0.743 RESID 262 (Q): 6.066 0.528 ----- 1.135 0.769 0.728 RESID 263 (W): 4.833 0.238 ----- 0.100 0.344 2.462 RESID 264 (Y): 1.640 -0.024 ----- -1.834 -1.508 -0.611 RESID 265 (C): 10.108 ----- ----- ----- ----- 0.502 RESID 266 (Y): ----- -0.603 ----- 1.068 1.321 ----- RESID 267 (I): -0.135 -0.566 ----- 0.309 -3.021 1.673 RESID 268 (C): 5.740 -0.358 ----- 3.613 2.620 -0.439 RESID 269 (H): 5.956 0.476 ----- -0.876 2.388 1.159 RESID 270 (P): ----- 0.506 ----- -0.157 1.069 ----- RESID 271 (E): 0.688 -0.334 ----- 3.759 -1.793 0.287 RESID 272 (P): ----- 0.020 ----- 1.749 0.875 ----- RESID 273 (L): -1.901 -0.429 ----- ----- 0.131 0.651 RESID 274 (L): -1.704 0.102 ----- -0.045 0.453 0.034 RESID 275 (D): 0.350 0.217 ----- -0.007 -0.848 0.270 RESID 276 (L): 2.708 0.397 ----- 0.005 0.525 0.678 RESID 277 (V): 8.590 0.205 ----- 0.287 1.405 0.973 RESID 278 (T): 1.416 0.120 ----- -0.596 -0.014 0.404 RESID 279 (A): 0.821 0.174 ----- 0.236 0.090 0.396 RESID 280 (C): 1.409 0.180 ----- -0.992 -0.196 0.357 RESID 281 (N): -0.657 -0.027 ----- -0.404 -1.089 0.743 RESID 282 (S): -0.769 0.178 ----- 0.106 -0.523 0.956 RESID 283 (V): 1.209 0.177 ----- -0.244 -0.254 0.096 RESID 284 (F): -0.378 -0.266 ----- 2.265 0.560 0.296 RESID 285 (E): 0.854 0.143 ----- -0.792 0.077 0.187 RESID 286 (N): -0.322 -0.076 ----- -0.437 0.059 0.110 RESID 287 (L): -1.956 -0.218 ----- -0.443 ----- -0.696 RESID 288 (E): -0.687 0.077 ----- -1.307 0.147 -0.238 RESID 289 (Q): -0.366 0.058 ----- -0.431 -0.228 0.067 RESID 290 (L): -1.556 0.164 ----- -0.584 0.263 0.014 RESID 291 (L): 1.452 0.209 ----- -0.829 -0.717 0.399 RESID 292 (Q): 0.863 -0.172 ----- 1.121 -0.385 0.311 RESID 293 (Q): -0.209 -0.191 ----- 0.437 -1.424 0.589 RESID 294 (N): -4.529 -0.061 ----- 0.042 -0.913 -0.275 RESID 295 (K): 1.926 -0.224 ----- -0.170 -0.878 -0.024 DATA CS_STAT_INFO N RMS: 3.875 ppm Count: 132 Average Difference: -0.153 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 146 Average Difference: -0.036 +/- 0.395 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: 1.383 ppm Count: 135 Average Difference: -0.139 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 116 Average Difference: -0.403 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.787 ppm Count: 132 Average Difference: -0.291 +/- 0.734 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.664 -0.277 RESID 156 (A): CA 52.445 52.445 52.191 0.254 RESID 156 (A): CB 19.256 19.256 20.424 -1.167 RESID 157 (M): HA 4.476 4.476 4.591 -0.115 RESID 157 (M): CA 55.401 55.401 55.602 -0.202 RESID 158 (A): N 124.828 124.828 123.159 1.669 RESID 158 (A): HA 4.314 4.314 4.552 -0.238 RESID 158 (A): CA 52.511 52.511 51.911 0.600 RESID 158 (A): CB 19.001 19.001 20.094 -1.093 RESID 158 (A): H 8.382 8.382 7.811 0.571 RESID 159 (D): N 119.418 119.418 123.950 -4.532 RESID 159 (D): HA 4.590 4.590 4.823 -0.233 RESID 159 (D): CA 54.136 54.136 54.753 -0.617 RESID 159 (D): CB 41.015 41.015 41.328 -0.312 RESID 159 (D): H 8.312 8.312 8.583 -0.271 RESID 160 (K): N 121.604 121.604 120.024 1.580 RESID 160 (K): HA 4.343 4.343 4.729 -0.386 RESID 160 (K): H 8.274 8.274 8.271 0.003 RESID 161 (R): N 121.611 121.611 120.805 0.806 RESID 161 (R): HA 4.327 4.327 4.534 -0.206 RESID 161 (R): H 8.430 8.430 8.913 -0.483 RESID 162 (G): N 109.606 109.606 109.777 -0.171 RESID 162 (G): CA 45.047 45.047 45.202 -0.155 RESID 162 (G): H 8.473 8.473 8.009 0.464 RESID 163 (D): N 120.187 120.187 120.021 0.166 RESID 163 (D): HA 4.649 4.649 4.737 -0.088 RESID 163 (D): CA 54.151 54.151 53.068 1.083 RESID 163 (D): H 8.296 8.296 7.978 0.318 RESID 164 (G): N 108.816 108.816 108.512 0.304 RESID 164 (G): CA 45.367 45.367 46.069 -0.702 RESID 164 (G): H 8.458 8.458 8.493 -0.035 RESID 165 (L): N 121.195 121.195 117.017 4.178 RESID 165 (L): HA 4.316 4.316 4.606 -0.290 RESID 165 (L): CA 55.000 55.000 53.797 1.203 RESID 165 (L): CB 41.932 41.932 43.692 -1.760 RESID 165 (L): H 8.137 8.137 7.479 0.658 RESID 166 (H): N 119.387 119.387 119.274 0.113 RESID 166 (H): HA 4.655 4.655 4.860 -0.205 RESID 166 (H): CA 56.269 56.269 55.692 0.577 RESID 166 (H): CB 30.697 30.697 31.054 -0.357 RESID 166 (H): H 8.270 8.270 8.572 -0.302 RESID 167 (G): N 109.899 109.899 111.738 -1.839 RESID 167 (G): CA 45.105 45.105 44.287 0.818 RESID 167 (G): H 8.276 8.276 8.616 -0.340 RESID 168 (I): N 119.597 119.597 119.731 -0.134 RESID 168 (I): HA 4.323 4.323 4.239 0.084 RESID 168 (I): CA 60.600 60.600 60.578 0.022 RESID 168 (I): CB 38.950 38.950 41.183 -2.233 RESID 168 (I): H 7.962 7.962 8.079 -0.117 RESID 169 (V): N 127.578 127.578 125.242 2.336 RESID 169 (V): HA 4.280 4.280 4.022 0.258 RESID 169 (V): CA 61.317 61.317 62.554 -1.237 RESID 169 (V): CB 33.402 33.402 30.134 3.268 RESID 169 (V): H 9.011 9.011 8.547 0.464 RESID 170 (S): N 118.596 118.596 119.449 -0.853 RESID 170 (S): HA 5.140 5.140 4.750 0.390 RESID 170 (S): CA 55.985 55.985 55.989 -0.004 RESID 170 (S): CB 65.261 65.261 65.774 -0.513 RESID 170 (S): H 8.242 8.242 7.663 0.579 RESID 171 (C): N 123.783 123.783 122.793 0.990 RESID 171 (C): HA 4.181 4.181 4.139 0.042 RESID 171 (C): CA 59.844 59.844 60.824 -0.980 RESID 171 (C): CB 31.373 31.373 28.710 2.663 RESID 171 (C): H 8.894 8.894 8.477 0.417 RESID 172 (T): N 121.703 121.703 117.791 3.912 RESID 172 (T): HA 4.386 4.386 4.101 0.285 RESID 172 (T): CA 64.667 64.667 64.200 0.467 RESID 172 (T): CB 69.498 69.498 68.842 0.656 RESID 172 (T): H 8.788 8.788 8.163 0.625 RESID 173 (A): N 131.364 131.364 121.452 9.912 RESID 173 (A): HA 4.496 4.496 4.048 0.448 RESID 173 (A): CA 54.025 54.025 53.559 0.466 RESID 173 (A): CB 22.182 22.182 18.590 3.592 RESID 173 (A): H 9.680 9.680 8.038 1.642 RESID 174 (C): N 115.498 115.498 114.900 0.598 RESID 174 (C): HA 4.968 4.968 4.424 0.544 RESID 174 (C): CA 58.094 58.094 59.924 -1.830 RESID 174 (C): CB 33.244 33.244 29.070 4.174 RESID 174 (C): H 8.470 8.470 7.714 0.756 RESID 175 (G): N 112.464 112.464 109.238 3.226 RESID 175 (G): CA 45.706 45.706 45.102 0.604 RESID 175 (G): H 7.884 7.884 7.943 -0.059 RESID 176 (Q): N 121.784 121.784 117.795 3.989 RESID 176 (Q): HA 4.376 4.376 4.428 -0.052 RESID 176 (Q): CA 56.291 56.291 54.442 1.849 RESID 176 (Q): CB 29.341 29.341 32.197 -2.856 RESID 176 (Q): H 8.723 8.723 7.904 0.819 RESID 177 (Q): N 122.900 122.900 122.726 0.174 RESID 177 (Q): HA 4.530 4.530 4.213 0.317 RESID 177 (Q): CA 56.550 56.550 56.782 -0.232 RESID 177 (Q): CB 28.460 28.460 29.177 -0.717 RESID 177 (Q): H 8.721 8.721 8.459 0.262 RESID 178 (V): N 121.000 121.000 123.522 -2.522 RESID 178 (V): HA 4.524 4.524 3.980 0.544 RESID 178 (V): CA 59.877 59.877 60.789 -0.912 RESID 178 (V): H 8.689 8.689 7.815 0.874 RESID 179 (N): N 121.392 121.392 125.014 -3.622 RESID 179 (N): HA 4.876 4.876 4.282 0.594 RESID 179 (N): CA 52.149 52.149 53.838 -1.689 RESID 179 (N): CB 37.977 37.977 37.964 0.013 RESID 179 (N): H 8.635 8.635 8.411 0.224 RESID 181 (F): HA 4.460 4.460 4.670 -0.210 RESID 181 (F): CA 56.998 56.998 56.877 0.121 RESID 181 (F): CB 38.393 38.393 39.827 -1.434 RESID 182 (Q): N 119.300 119.300 121.362 -2.062 RESID 182 (Q): HA 4.518 4.518 4.471 0.047 RESID 182 (Q): CA 54.342 54.342 56.613 -2.271 RESID 182 (Q): CB 30.350 30.350 30.203 0.147 RESID 182 (Q): H 7.494 7.494 7.804 -0.310 RESID 183 (K): N 124.516 124.516 126.556 -2.040 RESID 183 (K): HA 3.922 3.922 4.574 -0.652 RESID 183 (K): CA 58.312 58.312 56.493 1.819 RESID 183 (K): CB 32.286 32.286 32.162 0.124 RESID 183 (K): H 8.779 8.779 8.760 0.019 RESID 184 (D): N 116.500 116.500 118.651 -2.151 RESID 184 (D): HA 4.459 4.459 4.888 -0.429 RESID 184 (D): CA 54.536 54.536 54.680 -0.144 RESID 184 (D): CB 39.971 39.971 41.193 -1.222 RESID 184 (D): H 8.556 8.556 8.234 0.322 RESID 185 (S): N 111.505 111.505 114.693 -3.188 RESID 185 (S): HA 4.695 4.695 4.728 -0.033 RESID 185 (S): CA 59.747 59.747 58.403 1.344 RESID 185 (S): CB 65.198 65.198 63.984 1.214 RESID 185 (S): H 7.933 7.933 8.521 -0.588 RESID 186 (I): N 113.394 113.394 116.728 -3.334 RESID 186 (I): HA 4.886 4.886 5.025 -0.139 RESID 186 (I): CA 59.579 59.579 60.228 -0.649 RESID 186 (I): CB 41.812 41.812 40.807 1.005 RESID 186 (I): H 7.105 7.105 7.560 -0.455 RESID 187 (Y): N 119.098 119.098 120.716 -1.618 RESID 187 (Y): HA 4.523 4.523 5.080 -0.557 RESID 187 (Y): CA 57.260 57.260 55.908 1.351 RESID 187 (Y): CB 43.440 43.440 40.831 2.609 RESID 187 (Y): H 8.954 8.954 7.780 1.174 RESID 188 (R): N 118.502 118.502 123.832 -5.330 RESID 188 (R): HA 4.637 4.637 4.718 -0.081 RESID 188 (R): CA 54.752 54.752 56.490 -1.738 RESID 188 (R): CB 31.251 31.251 30.207 1.044 RESID 188 (R): H 8.412 8.412 8.554 -0.142 RESID 189 (H): N 126.596 126.596 128.883 -2.287 RESID 189 (H): HA 4.592 4.592 4.933 -0.341 RESID 189 (H): CA 55.721 55.721 56.164 -0.443 RESID 189 (H): CB 32.472 32.472 31.223 1.249 RESID 189 (H): H 9.813 9.813 9.146 0.667 RESID 190 (P): HA 4.298 4.298 4.564 -0.266 RESID 190 (P): CA 65.276 65.276 65.068 0.208 RESID 190 (P): CB 32.851 32.851 32.182 0.669 RESID 191 (S): N 110.003 110.003 114.082 -4.079 RESID 191 (S): HA 4.918 4.918 4.300 0.618 RESID 191 (S): CA 59.031 59.031 60.982 -1.951 RESID 191 (S): CB 65.104 65.104 63.271 1.833 RESID 191 (S): H 8.934 8.934 8.547 0.387 RESID 192 (L): N 120.959 120.959 114.402 6.557 RESID 192 (L): HA 4.129 4.129 4.963 -0.834 RESID 192 (L): CA 55.146 55.146 53.158 1.988 RESID 192 (L): CB 43.996 43.996 42.505 1.492 RESID 192 (L): H 8.649 8.649 7.016 1.633 RESID 193 (Q): N 108.600 108.600 119.523 -10.923 RESID 193 (Q): HA 3.905 3.905 4.114 -0.209 RESID 193 (Q): CA 56.814 56.814 56.729 0.085 RESID 193 (Q): CB 25.034 25.034 27.337 -2.303 RESID 193 (Q): H 8.465 8.465 7.830 0.635 RESID 194 (V): N 105.325 105.325 118.493 -13.168 RESID 194 (V): HA 4.550 4.550 4.514 0.036 RESID 194 (V): CA 58.641 58.641 59.415 -0.774 RESID 194 (V): H 6.256 6.256 7.882 -1.626 RESID 195 (L): N 123.100 123.100 122.326 0.774 RESID 195 (L): HA 4.816 4.816 4.757 0.059 RESID 195 (L): CA 58.182 58.182 54.479 3.703 RESID 195 (L): CB 43.570 43.570 43.296 0.274 RESID 195 (L): H 9.154 9.154 8.538 0.616 RESID 196 (I): N 124.396 124.396 117.200 7.196 RESID 196 (I): HA 6.352 6.352 4.857 1.495 RESID 196 (I): CA 59.230 59.230 58.207 1.023 RESID 196 (I): CB 43.270 43.270 41.931 1.339 RESID 196 (I): H 9.766 9.766 7.823 1.943 RESID 197 (C): N 121.500 121.500 114.728 6.772 RESID 197 (C): HA 5.262 5.262 5.289 -0.027 RESID 197 (C): CA 56.703 56.703 55.954 0.749 RESID 197 (C): CB 33.300 33.300 31.486 1.814 RESID 197 (C): H 9.882 9.882 8.261 1.621 RESID 198 (K): N 117.995 117.995 122.035 -4.040 RESID 198 (K): HA 3.989 3.989 4.140 -0.151 RESID 198 (K): CA 59.660 59.660 60.179 -0.519 RESID 198 (K): CB 32.700 32.700 32.349 0.351 RESID 198 (K): H 8.089 8.089 8.449 -0.360 RESID 199 (N): N 119.200 119.200 117.597 1.603 RESID 199 (N): HA 4.514 4.514 4.601 -0.087 RESID 199 (N): CA 56.720 56.720 56.288 0.432 RESID 199 (N): CB 38.167 38.167 38.264 -0.097 RESID 199 (N): H 8.356 8.356 8.626 -0.270 RESID 200 (C): N 126.600 126.600 118.292 8.308 RESID 200 (C): HA 4.181 4.181 4.027 0.154 RESID 200 (C): CA 65.495 65.495 63.106 2.389 RESID 200 (C): CB 28.182 28.182 26.158 2.024 RESID 200 (C): H 9.189 9.189 7.876 1.313 RESID 201 (F): N 121.962 121.962 120.409 1.553 RESID 201 (F): HA 3.870 3.870 4.138 -0.268 RESID 201 (F): CA 62.269 62.269 60.398 1.871 RESID 201 (F): CB 39.167 39.167 38.613 0.554 RESID 201 (F): H 8.826 8.826 7.874 0.952 RESID 202 (K): N 117.400 117.400 120.830 -3.430 RESID 202 (K): HA 3.698 3.698 3.901 -0.203 RESID 202 (K): CA 58.952 58.952 59.972 -1.020 RESID 202 (K): CB 31.542 31.542 32.312 -0.770 RESID 202 (K): H 8.512 8.512 8.141 0.371 RESID 203 (Y): N 120.400 120.400 119.742 0.658 RESID 203 (Y): HA 4.414 4.414 4.205 0.209 RESID 203 (Y): CA 60.772 60.772 61.837 -1.065 RESID 203 (Y): CB 38.446 38.446 38.693 -0.247 RESID 203 (Y): H 8.133 8.133 7.714 0.419 RESID 204 (Y): N 121.783 121.783 117.807 3.976 RESID 204 (Y): HA 3.495 3.495 4.689 -1.194 RESID 204 (Y): CA 61.950 61.950 58.665 3.285 RESID 204 (Y): CB 38.492 38.492 37.751 0.741 RESID 204 (Y): H 8.765 8.765 7.409 1.356 RESID 205 (M): N 110.800 110.800 115.793 -4.993 RESID 205 (M): HA 4.349 4.349 4.215 0.134 RESID 205 (M): CA 53.505 53.505 57.197 -3.692 RESID 205 (M): CB 30.384 30.384 32.526 -2.142 RESID 205 (M): H 7.771 7.771 8.543 -0.772 RESID 206 (S): N 116.800 116.800 112.587 4.213 RESID 206 (S): HA 3.919 3.919 4.375 -0.456 RESID 206 (S): CA 61.621 61.621 59.993 1.628 RESID 206 (S): CB 62.611 62.611 64.273 -1.662 RESID 206 (S): H 7.581 7.581 8.339 -0.758 RESID 207 (D): N 117.400 117.400 121.359 -3.959 RESID 207 (D): HA 4.572 4.572 4.745 -0.172 RESID 207 (D): CA 53.099 53.099 53.572 -0.473 RESID 207 (D): CB 43.188 43.188 42.976 0.212 RESID 207 (D): H 7.085 7.085 7.962 -0.877 RESID 208 (D): N 119.405 119.405 123.265 -3.860 RESID 208 (D): HA 4.389 4.389 4.998 -0.609 RESID 208 (D): CA 53.900 53.900 52.914 0.986 RESID 208 (D): CB 41.349 41.349 43.558 -2.209 RESID 208 (D): H 8.439 8.439 8.496 -0.057 RESID 209 (I): N 124.698 124.698 122.307 2.391 RESID 209 (I): HA 4.000 4.000 4.120 -0.120 RESID 209 (I): CA 62.278 62.278 60.285 1.994 RESID 209 (I): CB 39.291 39.291 37.565 1.726 RESID 209 (I): H 8.128 8.128 8.563 -0.435 RESID 210 (S): N 126.703 126.703 122.191 4.512 RESID 210 (S): HA 4.365 4.365 4.178 0.187 RESID 210 (S): CA 57.769 57.769 60.377 -2.607 RESID 210 (S): CB 64.991 64.991 63.483 1.508 RESID 210 (S): H 8.815 8.815 8.813 0.002 RESID 211 (R): N 116.885 116.885 116.659 0.226 RESID 211 (R): HA 5.042 5.042 4.475 0.567 RESID 211 (R): CA 54.400 54.400 55.427 -1.027 RESID 211 (R): CB 34.284 34.284 31.420 2.864 RESID 211 (R): H 8.365 8.365 7.422 0.943 RESID 212 (D): N 121.982 121.982 117.911 4.071 RESID 212 (D): HA 4.615 4.615 4.372 0.243 RESID 212 (D): CA 52.222 52.222 56.831 -4.609 RESID 212 (D): CB 41.502 41.502 39.564 1.938 RESID 212 (D): H 8.706 8.706 8.309 0.397 RESID 213 (S): N 114.164 114.164 116.787 -2.623 RESID 213 (S): HA 4.212 4.212 4.200 0.012 RESID 213 (S): CA 60.840 60.840 60.825 0.015 RESID 213 (S): CB 62.714 62.714 63.143 -0.429 RESID 213 (S): H 8.687 8.687 7.929 0.758 RESID 214 (D): N 120.899 120.899 119.735 1.164 RESID 214 (D): HA 4.825 4.825 4.692 0.133 RESID 214 (D): CA 54.211 54.211 53.839 0.372 RESID 214 (D): CB 41.558 41.558 39.743 1.815 RESID 214 (D): H 8.193 8.193 7.650 0.543 RESID 215 (G): N 108.300 108.300 108.588 -0.288 RESID 215 (G): CA 45.397 45.397 45.852 -0.455 RESID 215 (G): H 8.234 8.234 8.098 0.136 RESID 216 (M): N 120.002 120.002 119.004 0.998 RESID 216 (M): HA 4.972 4.972 4.517 0.455 RESID 216 (M): CA 53.151 53.151 54.003 -0.852 RESID 216 (M): CB 32.311 32.311 33.837 -1.526 RESID 216 (M): H 8.376 8.376 7.433 0.943 RESID 217 (D): N 127.300 127.300 123.247 4.053 RESID 217 (D): HA 4.966 4.966 4.568 0.398 RESID 217 (D): CA 55.569 55.569 55.585 -0.016 RESID 217 (D): H 9.368 9.368 8.557 0.811 RESID 218 (E): N 114.400 114.400 125.069 -10.669 RESID 218 (E): HA 4.156 4.156 4.411 -0.255 RESID 218 (E): CA 55.850 55.850 55.411 0.439 RESID 218 (E): H 8.583 8.583 8.538 0.045 RESID 219 (Q): N 115.500 115.500 117.022 -1.522 RESID 219 (Q): HA 4.311 4.311 4.631 -0.320 RESID 219 (Q): CA 55.346 55.346 55.409 -0.063 RESID 219 (Q): H 7.158 7.158 7.801 -0.643 RESID 220 (C): N 122.600 122.600 117.881 4.719 RESID 220 (C): HA 4.077 4.077 5.400 -1.323 RESID 220 (C): CA 57.529 57.529 56.754 0.775 RESID 220 (C): CB 31.972 31.972 30.358 1.614 RESID 220 (C): H 8.248 8.248 8.351 -0.103 RESID 221 (R): N 130.363 130.363 124.525 5.838 RESID 221 (R): HA 4.067 4.067 4.540 -0.473 RESID 221 (R): CA 55.016 55.016 57.836 -2.820 RESID 221 (R): H 9.145 9.145 8.844 0.301 RESID 222 (W): N 124.200 124.200 120.803 3.397 RESID 222 (W): HA 4.436 4.436 4.720 -0.284 RESID 222 (W): CA 60.080 60.080 59.443 0.637 RESID 222 (W): CB 31.194 31.194 30.319 0.875 RESID 222 (W): H 9.689 9.689 8.274 1.415 RESID 223 (C): N 116.297 116.297 111.468 4.829 RESID 223 (C): HA 5.091 5.091 5.161 -0.070 RESID 223 (C): CA 59.102 59.102 56.429 2.673 RESID 223 (C): CB 32.338 32.338 26.672 5.665 RESID 223 (C): H 8.822 8.822 7.846 0.976 RESID 224 (A): N 123.112 123.112 123.764 -0.652 RESID 224 (A): HA 4.406 4.406 4.277 0.129 RESID 224 (A): CA 52.851 52.851 53.504 -0.653 RESID 224 (A): CB 17.720 17.720 17.707 0.013 RESID 224 (A): H 8.787 8.787 8.167 0.620 RESID 225 (E): N 118.300 118.300 121.396 -3.096 RESID 225 (E): HA 5.308 5.308 4.529 0.779 RESID 225 (E): CA 53.299 53.299 56.068 -2.768 RESID 225 (E): H 8.541 8.541 8.025 0.516 RESID 226 (G): N 111.995 111.995 110.113 1.882 RESID 226 (G): CA 44.403 44.403 44.630 -0.227 RESID 226 (G): H 9.837 9.837 8.679 1.158 RESID 227 (G): N 106.600 106.600 108.104 -1.504 RESID 227 (G): CA 44.971 44.971 44.517 0.454 RESID 227 (G): H 7.772 7.772 8.271 -0.499 RESID 228 (N): N 124.277 124.277 122.313 1.964 RESID 228 (N): HA 5.081 5.081 4.797 0.284 RESID 228 (N): CA 53.100 53.100 52.851 0.249 RESID 228 (N): CB 38.084 38.084 38.465 -0.381 RESID 228 (N): H 8.876 8.876 8.438 0.438 RESID 229 (L): N 123.050 123.050 125.495 -2.445 RESID 229 (L): HA 4.600 4.600 4.908 -0.308 RESID 229 (L): CA 54.362 54.362 53.587 0.775 RESID 229 (L): CB 43.500 43.500 44.071 -0.571 RESID 229 (L): H 8.901 8.901 8.075 0.826 RESID 230 (I): N 123.552 123.552 124.326 -0.774 RESID 230 (I): HA 4.485 4.485 4.080 0.405 RESID 230 (I): CA 60.700 60.700 61.401 -0.701 RESID 230 (I): CB 37.399 37.399 37.329 0.070 RESID 230 (I): H 9.406 9.406 9.045 0.361 RESID 231 (C): N 124.637 124.637 126.756 -2.119 RESID 231 (C): HA 4.875 4.875 5.294 -0.419 RESID 231 (C): CA 58.359 58.359 58.035 0.324 RESID 231 (C): CB 29.434 29.434 27.947 1.487 RESID 231 (C): H 8.809 8.809 8.569 0.240 RESID 232 (C): N 125.697 125.697 121.915 3.782 RESID 232 (C): HA 4.284 4.284 4.805 -0.521 RESID 232 (C): CA 61.884 61.884 57.592 4.292 RESID 232 (C): CB 31.170 31.170 29.502 1.669 RESID 232 (C): H 8.579 8.579 8.764 -0.185 RESID 233 (D): N 123.600 123.600 124.964 -1.364 RESID 233 (D): HA 4.757 4.757 4.548 0.209 RESID 233 (D): CA 56.989 56.989 53.974 3.015 RESID 233 (D): CB 41.629 41.629 40.711 0.918 RESID 233 (D): H 8.577 8.577 8.543 0.034 RESID 234 (F): N 122.100 122.100 116.383 5.717 RESID 234 (F): HA 4.526 4.526 4.559 -0.033 RESID 234 (F): CA 59.909 59.909 58.153 1.756 RESID 234 (F): CB 41.849 41.849 40.500 1.349 RESID 234 (F): H 10.432 10.432 7.224 3.208 RESID 235 (C): N 124.300 124.300 117.607 6.693 RESID 235 (C): HA 5.156 5.156 4.669 0.487 RESID 235 (C): CA 58.045 58.045 57.801 0.244 RESID 235 (C): CB 31.407 31.407 27.153 4.254 RESID 235 (C): H 8.476 8.476 7.897 0.579 RESID 236 (H): N 112.598 112.598 119.378 -6.780 RESID 236 (H): HA 4.983 4.983 4.151 0.832 RESID 236 (H): CA 55.398 55.398 57.078 -1.681 RESID 236 (H): CB 30.257 30.257 27.912 2.345 RESID 236 (H): H 6.699 6.699 8.105 -1.406 RESID 237 (N): N 123.600 123.600 117.992 5.608 RESID 237 (N): HA 4.801 4.801 5.217 -0.416 RESID 237 (N): CA 55.616 55.616 52.442 3.174 RESID 237 (N): H 9.097 9.097 7.796 1.301 RESID 238 (A): N 122.000 122.000 123.466 -1.466 RESID 238 (A): HA 5.409 5.409 5.159 0.250 RESID 238 (A): CA 50.364 50.364 50.350 0.014 RESID 238 (A): CB 25.070 25.070 22.356 2.714 RESID 238 (A): H 9.885 9.885 8.509 1.376 RESID 239 (F): N 116.707 116.707 121.492 -4.785 RESID 239 (F): HA 6.028 6.028 5.177 0.851 RESID 239 (F): CA 56.217 56.217 56.170 0.047 RESID 239 (F): CB 44.664 44.664 42.402 2.262 RESID 239 (F): H 9.450 9.450 8.921 0.529 RESID 240 (C): N 126.682 126.682 124.214 2.468 RESID 240 (C): HA 5.622 5.622 4.762 0.860 RESID 240 (C): CA 57.342 57.342 57.620 -0.278 RESID 240 (C): CB 32.257 32.257 29.262 2.994 RESID 240 (C): H 11.309 11.309 9.504 1.805 RESID 241 (K): N 117.865 117.865 123.542 -5.677 RESID 241 (K): HA 3.849 3.849 3.902 -0.053 RESID 241 (K): CA 60.070 60.070 59.829 0.241 RESID 241 (K): CB 32.798 32.798 31.948 0.850 RESID 241 (K): H 8.230 8.230 8.939 -0.709 RESID 242 (K): N 117.949 117.949 119.690 -1.741 RESID 242 (K): HA 3.978 3.978 4.113 -0.135 RESID 242 (K): CA 60.370 60.370 58.887 1.483 RESID 242 (K): CB 32.316 32.316 31.995 0.321 RESID 242 (K): H 7.945 7.945 8.432 -0.487 RESID 243 (C): N 125.305 125.305 117.551 7.754 RESID 243 (C): HA 3.742 3.742 4.243 -0.501 RESID 243 (C): CA 64.827 64.827 62.201 2.626 RESID 243 (C): CB 28.241 28.241 27.361 0.880 RESID 243 (C): H 9.297 9.297 7.776 1.521 RESID 244 (I): N 119.687 119.687 121.656 -1.969 RESID 244 (I): HA 3.607 3.607 4.077 -0.470 RESID 244 (I): CA 65.950 65.950 63.915 2.035 RESID 244 (I): H 7.997 7.997 7.670 0.327 RESID 245 (L): N 120.280 120.280 121.445 -1.165 RESID 245 (L): HA 3.685 3.685 4.404 -0.719 RESID 245 (L): CA 58.235 58.235 57.712 0.523 RESID 245 (L): CB 41.958 41.958 41.774 0.184 RESID 245 (L): H 8.810 8.810 8.859 -0.049 RESID 246 (R): N 116.901 116.901 117.598 -0.697 RESID 246 (R): HA 3.817 3.817 4.116 -0.299 RESID 246 (R): CA 58.980 58.980 58.006 0.974 RESID 246 (R): CB 30.600 30.600 30.073 0.527 RESID 246 (R): H 8.086 8.086 7.669 0.417 RESID 247 (N): N 111.200 111.200 115.510 -4.310 RESID 247 (N): HA 4.603 4.603 4.485 0.118 RESID 247 (N): CA 55.808 55.808 54.736 1.072 RESID 247 (N): CB 42.484 42.484 38.991 3.493 RESID 247 (N): H 7.136 7.136 8.139 -1.003 RESID 248 (L): N 118.807 118.807 117.305 1.502 RESID 248 (L): HA 4.814 4.814 4.558 0.256 RESID 248 (L): CA 55.189 55.189 55.056 0.133 RESID 248 (L): CB 43.698 43.698 43.702 -0.004 RESID 248 (L): H 8.515 8.515 7.948 0.567 RESID 249 (G): N 108.000 108.000 106.168 1.832 RESID 249 (G): CA 44.628 44.628 44.684 -0.056 RESID 249 (G): H 7.955 7.955 7.826 0.129 RESID 250 (R): N 117.797 117.797 121.885 -4.088 RESID 250 (R): HA 3.843 3.843 4.230 -0.387 RESID 250 (R): CA 58.682 58.682 58.233 0.449 RESID 250 (R): CB 29.860 29.860 30.227 -0.367 RESID 250 (R): H 8.559 8.559 8.565 -0.006 RESID 251 (K): N 120.900 120.900 119.840 1.060 RESID 251 (K): HA 4.156 4.156 4.016 0.140 RESID 251 (K): CA 59.156 59.156 59.381 -0.225 RESID 251 (K): CB 31.360 31.360 31.689 -0.328 RESID 251 (K): H 8.655 8.655 8.588 0.067 RESID 252 (E): N 122.000 122.000 119.031 2.969 RESID 252 (E): HA 4.351 4.351 4.087 0.264 RESID 252 (E): CA 58.582 58.582 59.198 -0.616 RESID 252 (E): CB 28.400 28.400 29.401 -1.001 RESID 252 (E): H 7.705 7.705 8.340 -0.635 RESID 253 (L): N 117.400 117.400 120.833 -3.433 RESID 253 (L): HA 3.917 3.917 3.791 0.126 RESID 253 (L): CA 57.998 57.998 58.040 -0.042 RESID 253 (L): CB 41.482 41.482 41.814 -0.332 RESID 253 (L): H 7.285 7.285 7.673 -0.388 RESID 254 (S): N 112.100 112.100 113.911 -1.811 RESID 254 (S): HA 4.107 4.107 4.095 0.012 RESID 254 (S): CA 61.603 61.603 61.646 -0.043 RESID 254 (S): CB 62.622 62.622 63.099 -0.477 RESID 254 (S): H 8.326 8.326 8.040 0.286 RESID 255 (T): N 118.151 118.151 118.363 -0.212 RESID 255 (T): HA 4.026 4.026 4.101 -0.075 RESID 255 (T): CA 66.261 66.261 66.540 -0.279 RESID 255 (T): CB 68.735 68.735 68.705 0.030 RESID 255 (T): H 7.972 7.972 7.808 0.164 RESID 256 (I): N 120.100 120.100 123.458 -3.358 RESID 256 (I): HA 3.463 3.463 3.905 -0.442 RESID 256 (I): CA 64.774 64.774 64.616 0.158 RESID 256 (I): CB 37.741 37.741 37.481 0.260 RESID 256 (I): H 7.868 7.868 8.633 -0.765 RESID 257 (M): N 114.876 114.876 116.705 -1.829 RESID 257 (M): HA 4.211 4.211 4.100 0.111 RESID 257 (M): CA 55.691 55.691 57.564 -1.873 RESID 257 (M): CB 32.000 32.000 32.199 -0.199 RESID 257 (M): H 7.606 7.606 7.309 0.297 RESID 258 (D): N 119.976 119.976 119.190 0.786 RESID 258 (D): HA 4.538 4.538 4.813 -0.275 RESID 258 (D): CA 54.912 54.912 54.101 0.811 RESID 258 (D): CB 41.500 41.500 40.326 1.174 RESID 258 (D): H 7.444 7.444 7.607 -0.163 RESID 259 (E): N 124.388 124.388 120.483 3.905 RESID 259 (E): HA 4.287 4.287 4.471 -0.184 RESID 259 (E): CA 57.571 57.571 55.443 2.128 RESID 259 (E): CB 29.542 29.542 30.124 -0.582 RESID 259 (E): H 8.559 8.559 8.177 0.382 RESID 260 (N): N 117.201 117.201 119.281 -2.080 RESID 260 (N): HA 4.742 4.742 4.408 0.334 RESID 260 (N): CA 53.743 53.743 53.831 -0.088 RESID 260 (N): CB 38.918 38.918 37.363 1.555 RESID 260 (N): H 8.673 8.673 8.479 0.194 RESID 261 (N): N 117.900 117.900 112.760 5.140 RESID 261 (N): HA 4.985 4.985 4.329 0.656 RESID 261 (N): CA 52.302 52.302 54.711 -2.409 RESID 261 (N): CB 40.614 40.614 37.360 3.254 RESID 261 (N): H 7.956 7.956 8.741 -0.785 RESID 262 (Q): N 121.500 121.500 115.327 6.173 RESID 262 (Q): HA 4.608 4.608 4.040 0.568 RESID 262 (Q): CA 55.776 55.776 54.837 0.938 RESID 262 (Q): CB 30.558 30.558 29.832 0.726 RESID 262 (Q): H 8.493 8.493 7.522 0.971 RESID 263 (W): N 128.056 128.056 123.405 4.651 RESID 263 (W): HA 4.971 4.971 4.960 0.011 RESID 263 (W): CA 58.097 58.097 57.023 1.073 RESID 263 (W): CB 30.493 30.493 29.520 0.973 RESID 263 (W): H 10.497 10.497 8.050 2.447 RESID 264 (Y): N 126.600 126.600 126.170 0.430 RESID 264 (Y): HA 4.402 4.402 4.214 0.188 RESID 264 (Y): CA 56.671 56.671 59.787 -3.116 RESID 264 (Y): CB 39.008 39.008 39.694 -0.686 RESID 264 (Y): H 7.545 7.545 8.084 -0.539 RESID 265 (C): N 124.622 124.622 114.358 10.264 RESID 265 (C): H 8.586 8.586 8.370 0.216 RESID 266 (Y): HA 4.192 4.192 4.857 -0.665 RESID 266 (Y): CA 57.715 57.715 56.798 0.917 RESID 266 (Y): CB 37.920 37.920 36.742 1.178 RESID 267 (I): N 119.504 119.504 119.768 -0.264 RESID 267 (I): HA 3.950 3.950 4.552 -0.602 RESID 267 (I): CA 61.249 61.249 60.911 0.338 RESID 267 (I): CB 35.533 35.533 38.559 -3.026 RESID 267 (I): H 9.160 9.160 7.509 1.651 RESID 268 (C): N 124.100 124.100 118.372 5.728 RESID 268 (C): HA 3.814 3.814 4.180 -0.366 RESID 268 (C): CA 65.300 65.300 61.709 3.591 RESID 268 (C): CB 29.721 29.721 27.082 2.639 RESID 268 (C): H 7.818 7.818 8.248 -0.430 RESID 269 (H): N 117.127 117.127 111.304 5.823 RESID 269 (H): HA 5.129 5.129 4.665 0.464 RESID 269 (H): CA 52.161 52.161 52.968 -0.807 RESID 269 (H): CB 31.192 31.192 28.929 2.263 RESID 269 (H): H 8.953 8.953 7.793 1.160 RESID 270 (P): HA 4.942 4.942 4.441 0.501 RESID 270 (P): CA 63.308 63.308 63.443 -0.135 RESID 270 (P): CB 32.642 32.642 31.675 0.966 RESID 271 (E): N 123.504 123.504 123.031 0.473 RESID 271 (E): HA 4.020 4.020 4.457 -0.437 RESID 271 (E): CA 61.869 61.869 58.068 3.801 RESID 271 (E): CB 27.051 27.051 28.689 -1.638 RESID 271 (E): H 8.402 8.402 8.124 0.278 RESID 272 (P): HA 4.542 4.542 4.564 -0.022 RESID 272 (P): CA 65.359 65.359 63.708 1.651 RESID 272 (P): CB 32.142 32.142 31.410 0.732 RESID 273 (L): N 112.296 112.296 113.924 -1.628 RESID 273 (L): HA 4.474 4.474 4.926 -0.452 RESID 273 (L): CB 41.542 41.542 41.573 -0.031 RESID 273 (L): H 8.090 8.090 7.440 0.650 RESID 274 (L): N 121.388 121.388 123.772 -2.384 RESID 274 (L): HA 4.027 4.027 3.918 0.109 RESID 274 (L): CA 59.301 59.301 59.518 -0.217 RESID 274 (L): CB 42.100 42.100 41.452 0.648 RESID 274 (L): H 7.823 7.823 8.324 -0.501 RESID 275 (D): N 118.600 118.600 118.751 -0.151 RESID 275 (D): HA 4.541 4.541 4.369 0.172 RESID 275 (D): CA 57.703 57.703 57.296 0.407 RESID 275 (D): CB 39.443 39.443 40.373 -0.930 RESID 275 (D): H 8.694 8.694 8.502 0.192 RESID 276 (L): N 123.192 123.192 120.731 2.461 RESID 276 (L): HA 4.392 4.392 4.074 0.318 RESID 276 (L): CA 57.971 57.971 57.830 0.142 RESID 276 (L): CB 42.542 42.542 42.063 0.478 RESID 276 (L): H 8.013 8.013 7.270 0.743 RESID 277 (V): N 126.898 126.898 118.701 8.197 RESID 277 (V): HA 3.855 3.855 3.720 0.135 RESID 277 (V): CA 66.663 66.663 66.344 0.319 RESID 277 (V): CB 32.058 32.058 30.751 1.307 RESID 277 (V): H 8.781 8.781 7.929 0.852 RESID 278 (T): N 117.500 117.500 116.560 0.940 RESID 278 (T): HA 4.030 4.030 3.950 0.080 RESID 278 (T): CA 66.589 66.589 67.078 -0.489 RESID 278 (T): CB 68.410 68.410 68.348 0.062 RESID 278 (T): H 8.722 8.722 8.311 0.411 RESID 279 (A): N 124.700 124.700 124.364 0.336 RESID 279 (A): HA 4.261 4.261 3.968 0.293 RESID 279 (A): CA 55.296 55.296 55.257 0.039 RESID 279 (A): CB 17.949 17.949 17.962 -0.013 RESID 279 (A): H 8.239 8.239 8.290 -0.051 RESID 280 (C): N 119.276 119.276 117.380 1.896 RESID 280 (C): HA 4.114 4.114 3.849 0.265 RESID 280 (C): CA 62.103 62.103 63.838 -1.735 RESID 280 (C): CB 26.496 26.496 27.823 -1.327 RESID 280 (C): H 8.128 8.128 7.755 0.373 RESID 281 (N): N 118.000 118.000 118.103 -0.103 RESID 281 (N): HA 4.560 4.560 4.565 -0.005 RESID 281 (N): CA 56.139 56.139 56.575 -0.436 RESID 281 (N): CB 36.965 36.965 37.905 -0.940 RESID 281 (N): H 8.725 8.725 7.941 0.784 RESID 282 (S): N 116.601 116.601 116.323 0.278 RESID 282 (S): HA 4.363 4.363 4.229 0.134 RESID 282 (S): CA 61.899 61.899 61.459 0.440 RESID 282 (S): CB 62.630 62.630 62.919 -0.289 RESID 282 (S): H 8.542 8.542 7.837 0.705 RESID 283 (V): N 123.272 123.272 121.926 1.346 RESID 283 (V): HA 3.677 3.677 3.548 0.129 RESID 283 (V): CA 66.508 66.508 66.857 -0.349 RESID 283 (V): CB 31.218 31.218 30.937 0.281 RESID 283 (V): H 7.990 7.990 8.031 -0.041 RESID 284 (F): N 118.594 118.594 118.949 -0.355 RESID 284 (F): HA 4.013 4.013 4.237 -0.224 RESID 284 (F): CA 63.500 63.500 61.417 2.083 RESID 284 (F): CB 38.996 38.996 38.032 0.964 RESID 284 (F): H 8.190 8.190 7.912 0.278 RESID 285 (E): N 120.905 120.905 119.911 0.994 RESID 285 (E): HA 4.205 4.205 4.030 0.175 RESID 285 (E): CA 59.214 59.214 59.761 -0.547 RESID 285 (E): CB 29.500 29.500 29.388 0.112 RESID 285 (E): H 8.699 8.699 8.695 0.004 RESID 286 (N): N 117.997 117.997 118.267 -0.270 RESID 286 (N): HA 4.595 4.595 4.629 -0.034 RESID 286 (N): CA 55.615 55.615 56.039 -0.424 RESID 286 (N): CB 38.852 38.852 39.121 -0.269 RESID 286 (N): H 8.082 8.082 8.183 -0.101 RESID 287 (L): N 120.800 120.800 121.682 -0.882 RESID 287 (L): HA 4.117 4.117 4.372 -0.255 RESID 287 (L): CA 57.798 57.798 58.224 -0.426 RESID 287 (L): H 7.904 7.904 8.605 -0.701 RESID 288 (E): N 118.200 118.200 118.739 -0.539 RESID 288 (E): HA 4.079 4.079 3.934 0.145 RESID 288 (E): CA 58.997 58.997 59.838 -0.841 RESID 288 (E): CB 29.242 29.242 29.337 -0.095 RESID 288 (E): H 8.157 8.157 8.329 -0.172 RESID 289 (Q): N 117.400 117.400 119.021 -1.621 RESID 289 (Q): HA 4.174 4.174 4.076 0.098 RESID 289 (Q): CA 57.989 57.989 58.636 -0.648 RESID 289 (Q): CB 28.080 28.080 28.493 -0.413 RESID 289 (Q): H 7.869 7.869 7.609 0.260 RESID 290 (L): N 121.000 121.000 121.695 -0.695 RESID 290 (L): HA 4.173 4.173 4.070 0.103 RESID 290 (L): CA 57.138 57.138 57.841 -0.703 RESID 290 (L): CB 42.000 42.000 41.695 0.305 RESID 290 (L): H 7.968 7.968 7.634 0.334 RESID 291 (L): N 118.900 118.900 119.222 -0.322 RESID 291 (L): HA 4.241 4.241 4.054 0.187 RESID 291 (L): CA 56.360 56.360 57.421 -1.061 RESID 291 (L): CB 41.472 41.472 42.289 -0.817 RESID 291 (L): H 8.154 8.154 7.682 0.472 RESID 292 (Q): N 117.993 117.993 115.715 2.278 RESID 292 (Q): HA 4.272 4.272 4.273 -0.001 RESID 292 (Q): CA 56.632 56.632 56.846 -0.214 RESID 292 (Q): CB 28.584 28.584 29.977 -1.393 RESID 292 (Q): H 7.896 7.896 7.613 0.283 RESID 293 (Q): N 118.889 118.889 119.796 -0.907 RESID 293 (Q): HA 4.269 4.269 4.424 -0.155 RESID 293 (Q): CA 56.454 56.454 55.045 1.409 RESID 293 (Q): CB 29.069 29.069 30.194 -1.125 RESID 293 (Q): H 8.091 8.091 8.338 -0.247 RESID 294 (N): N 118.604 118.604 122.998 -4.394 RESID 294 (N): HA 4.759 4.759 4.993 -0.234 RESID 294 (N): CA 53.221 53.221 52.935 0.286 RESID 294 (N): CB 38.733 38.733 41.464 -2.731 RESID 294 (N): H 8.273 8.273 8.665 -0.392 RESID 295 (K): N 121.685 121.685 121.251 0.434 RESID 295 (K): HA 4.360 4.360 4.793 -0.433 RESID 295 (K): CA 56.173 56.173 55.557 0.616 RESID 295 (K): CB 32.535 32.535 34.384 -1.849 RESID 295 (K): H 8.089 8.089 8.597 -0.508 N HA C CA CB H RESID 157 (M): ----- -0.115 ----- -0.202 ----- ----- RESID 158 (A): 1.669 -0.238 ----- 0.600 -1.093 0.571 RESID 159 (D): -4.532 -0.233 ----- -0.617 -0.312 -0.271 RESID 160 (K): 1.580 -0.386 ----- ----- ----- 0.003 RESID 161 (R): 0.806 -0.206 ----- ----- ----- -0.483 RESID 162 (G): -0.171 ----- ----- -0.155 ----- 0.464 RESID 163 (D): 0.166 -0.088 ----- 1.083 ----- 0.318 RESID 164 (G): 0.304 ----- ----- -0.702 ----- -0.035 RESID 165 (L): 4.178 -0.290 ----- 1.203 -1.760 0.658 RESID 166 (H): 0.113 -0.205 ----- 0.577 -0.357 -0.302 RESID 167 (G): -1.839 ----- ----- 0.818 ----- -0.340 RESID 168 (I): -0.134 0.084 ----- 0.022 -2.233 -0.117 RESID 169 (V): 2.336 0.258 ----- -1.237 3.268 0.464 RESID 170 (S): -0.853 0.390 ----- -0.004 -0.513 0.579 RESID 171 (C): 0.990 0.042 ----- -0.980 2.663 0.417 RESID 172 (T): 3.912 0.285 ----- 0.467 0.656 0.625 RESID 173 (A): 9.912 0.448 ----- 0.466 3.592 1.642 RESID 174 (C): 0.598 0.544 ----- -1.830 4.174 0.756 RESID 175 (G): 3.226 ----- ----- 0.604 ----- -0.059 RESID 176 (Q): 3.989 -0.052 ----- 1.849 -2.856 0.819 RESID 177 (Q): 0.174 0.317 ----- -0.232 -0.717 0.262 RESID 178 (V): -2.522 0.544 ----- -0.912 ----- 0.874 RESID 179 (N): -3.622 0.594 ----- -1.689 0.013 0.224 RESID 181 (F): ----- -0.210 ----- 0.121 -1.434 ----- RESID 182 (Q): -2.062 0.047 ----- -2.271 0.147 -0.310 RESID 183 (K): -2.040 -0.652 ----- 1.819 0.124 0.019 RESID 184 (D): -2.151 -0.429 ----- -0.144 -1.222 0.322 RESID 185 (S): -3.188 -0.033 ----- 1.344 1.214 -0.588 RESID 186 (I): -3.334 -0.139 ----- -0.649 1.005 -0.455 RESID 187 (Y): -1.618 -0.557 ----- 1.351 2.609 1.174 RESID 188 (R): -5.330 -0.081 ----- -1.738 1.044 -0.142 RESID 189 (H): -2.287 -0.341 ----- -0.443 1.249 0.667 RESID 190 (P): ----- -0.266 ----- 0.208 0.669 ----- RESID 191 (S): -4.079 0.618 ----- -1.951 1.833 0.387 RESID 192 (L): 6.557 -0.834 ----- 1.988 1.492 1.633 RESID 193 (Q): -10.923 -0.209 ----- 0.085 -2.303 0.635 RESID 194 (V): -13.168 0.036 ----- -0.774 ----- -1.626 RESID 195 (L): 0.774 0.059 ----- 3.703 0.274 0.616 RESID 196 (I): 7.196 1.495 ----- 1.023 1.339 1.943 RESID 197 (C): 6.772 -0.027 ----- 0.749 1.814 1.621 RESID 198 (K): -4.040 -0.151 ----- -0.519 0.351 -0.360 RESID 199 (N): 1.603 -0.087 ----- 0.432 -0.097 -0.270 RESID 200 (C): 8.308 0.154 ----- 2.389 2.024 1.313 RESID 201 (F): 1.553 -0.268 ----- 1.871 0.554 0.952 RESID 202 (K): -3.430 -0.203 ----- -1.020 -0.770 0.371 RESID 203 (Y): 0.658 0.209 ----- -1.065 -0.247 0.419 RESID 204 (Y): 3.976 -1.194 ----- 3.285 0.741 1.356 RESID 205 (M): -4.993 0.134 ----- -3.692 -2.142 -0.772 RESID 206 (S): 4.213 -0.456 ----- 1.628 -1.662 -0.758 RESID 207 (D): -3.959 -0.172 ----- -0.473 0.212 -0.877 RESID 208 (D): -3.860 -0.609 ----- 0.986 -2.209 -0.057 RESID 209 (I): 2.391 -0.120 ----- 1.994 1.726 -0.435 RESID 210 (S): 4.512 0.187 ----- -2.607 1.508 0.002 RESID 211 (R): 0.226 0.567 ----- -1.027 2.864 0.943 RESID 212 (D): 4.071 0.243 ----- -4.609 1.938 0.397 RESID 213 (S): -2.623 0.012 ----- 0.015 -0.429 0.758 RESID 214 (D): 1.164 0.133 ----- 0.372 1.815 0.543 RESID 215 (G): -0.288 ----- ----- -0.455 ----- 0.136 RESID 216 (M): 0.998 0.455 ----- -0.852 -1.526 0.943 RESID 217 (D): 4.053 0.398 ----- -0.016 ----- 0.811 RESID 218 (E): -10.669 -0.255 ----- 0.439 ----- 0.045 RESID 219 (Q): -1.522 -0.320 ----- -0.063 ----- -0.643 RESID 220 (C): 4.719 -1.323 ----- 0.775 1.614 -0.103 RESID 221 (R): 5.838 -0.473 ----- -2.820 ----- 0.301 RESID 222 (W): 3.397 -0.284 ----- 0.637 0.875 1.415 RESID 223 (C): 4.829 -0.070 ----- 2.673 5.665 0.976 RESID 224 (A): -0.652 0.129 ----- -0.653 0.013 0.620 RESID 225 (E): -3.096 0.779 ----- -2.768 ----- 0.516 RESID 226 (G): 1.882 ----- ----- -0.227 ----- 1.158 RESID 227 (G): -1.504 ----- ----- 0.454 ----- -0.499 RESID 228 (N): 1.964 0.284 ----- 0.249 -0.381 0.438 RESID 229 (L): -2.445 -0.308 ----- 0.775 -0.571 0.826 RESID 230 (I): -0.774 0.405 ----- -0.701 0.070 0.361 RESID 231 (C): -2.119 -0.419 ----- 0.324 1.487 0.240 RESID 232 (C): 3.782 -0.521 ----- 4.292 1.669 -0.185 RESID 233 (D): -1.364 0.209 ----- 3.015 0.918 0.034 RESID 234 (F): 5.717 -0.033 ----- 1.756 1.349 3.208 RESID 235 (C): 6.693 0.487 ----- 0.244 4.254 0.579 RESID 236 (H): -6.780 0.832 ----- -1.681 2.345 -1.406 RESID 237 (N): 5.608 -0.416 ----- 3.174 ----- 1.301 RESID 238 (A): -1.466 0.250 ----- 0.014 2.714 1.376 RESID 239 (F): -4.785 0.851 ----- 0.047 2.262 0.529 RESID 240 (C): 2.468 0.860 ----- -0.278 2.994 1.805 RESID 241 (K): -5.677 -0.053 ----- 0.241 0.850 -0.709 RESID 242 (K): -1.741 -0.135 ----- 1.483 0.321 -0.487 RESID 243 (C): 7.754 -0.501 ----- 2.626 0.880 1.521 RESID 244 (I): -1.969 -0.470 ----- 2.035 ----- 0.327 RESID 245 (L): -1.165 -0.719 ----- 0.523 0.184 -0.049 RESID 246 (R): -0.697 -0.299 ----- 0.974 0.527 0.417 RESID 247 (N): -4.310 0.118 ----- 1.072 3.493 -1.003 RESID 248 (L): 1.502 0.256 ----- 0.133 -0.004 0.567 RESID 249 (G): 1.832 ----- ----- -0.056 ----- 0.129 RESID 250 (R): -4.088 -0.387 ----- 0.449 -0.367 -0.006 RESID 251 (K): 1.060 0.140 ----- -0.225 -0.328 0.067 RESID 252 (E): 2.969 0.264 ----- -0.616 -1.001 -0.635 RESID 253 (L): -3.433 0.126 ----- -0.042 -0.332 -0.388 RESID 254 (S): -1.811 0.012 ----- -0.043 -0.477 0.286 RESID 255 (T): -0.212 -0.075 ----- -0.279 0.030 0.164 RESID 256 (I): -3.358 -0.442 ----- 0.158 0.260 -0.765 RESID 257 (M): -1.829 0.111 ----- -1.873 -0.199 0.297 RESID 258 (D): 0.786 -0.275 ----- 0.811 1.174 -0.163 RESID 259 (E): 3.905 -0.184 ----- 2.128 -0.582 0.382 RESID 260 (N): -2.080 0.334 ----- -0.088 1.555 0.194 RESID 261 (N): 5.140 0.656 ----- -2.409 3.254 -0.785 RESID 262 (Q): 6.173 0.568 ----- 0.938 0.726 0.971 RESID 263 (W): 4.651 0.011 ----- 1.073 0.973 2.447 RESID 264 (Y): 0.430 0.188 ----- -3.116 -0.686 -0.539 RESID 265 (C): 10.264 ----- ----- ----- ----- 0.216 RESID 266 (Y): ----- -0.665 ----- 0.917 1.178 ----- RESID 267 (I): -0.264 -0.602 ----- 0.338 -3.026 1.651 RESID 268 (C): 5.728 -0.366 ----- 3.591 2.639 -0.430 RESID 269 (H): 5.823 0.464 ----- -0.807 2.263 1.160 RESID 270 (P): ----- 0.501 ----- -0.135 0.966 ----- RESID 271 (E): 0.473 -0.437 ----- 3.801 -1.638 0.278 RESID 272 (P): ----- -0.022 ----- 1.651 0.732 ----- RESID 273 (L): -1.628 -0.452 ----- ----- -0.031 0.650 RESID 274 (L): -2.384 0.109 ----- -0.217 0.648 -0.501 RESID 275 (D): -0.151 0.172 ----- 0.407 -0.930 0.192 RESID 276 (L): 2.461 0.318 ----- 0.142 0.478 0.743 RESID 277 (V): 8.197 0.135 ----- 0.319 1.307 0.852 RESID 278 (T): 0.940 0.080 ----- -0.489 0.062 0.411 RESID 279 (A): 0.336 0.293 ----- 0.039 -0.013 -0.051 RESID 280 (C): 1.896 0.265 ----- -1.735 -1.327 0.373 RESID 281 (N): -0.103 -0.005 ----- -0.436 -0.940 0.784 RESID 282 (S): 0.278 0.134 ----- 0.440 -0.289 0.705 RESID 283 (V): 1.346 0.129 ----- -0.349 0.281 -0.041 RESID 284 (F): -0.355 -0.224 ----- 2.083 0.964 0.278 RESID 285 (E): 0.994 0.175 ----- -0.547 0.112 0.004 RESID 286 (N): -0.270 -0.034 ----- -0.424 -0.269 -0.101 RESID 287 (L): -0.882 -0.255 ----- -0.426 ----- -0.701 RESID 288 (E): -0.539 0.145 ----- -0.841 -0.095 -0.172 RESID 289 (Q): -1.621 0.098 ----- -0.648 -0.413 0.260 RESID 290 (L): -0.695 0.103 ----- -0.703 0.305 0.334 RESID 291 (L): -0.322 0.187 ----- -1.061 -0.817 0.472 RESID 292 (Q): 2.278 -0.001 ----- -0.214 -1.393 0.283 RESID 293 (Q): -0.907 -0.155 ----- 1.409 -1.125 -0.247 RESID 294 (N): -4.394 -0.234 ----- 0.286 -2.731 -0.392 RESID 295 (K): 0.434 -0.433 ----- 0.616 -1.849 -0.508 DATA CS_STAT_INFO N RMS: 3.908 ppm Count: 132 Average Difference: -0.352 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 146 Average Difference: -0.014 +/- 0.408 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: 1.468 ppm Count: 135 Average Difference: -0.171 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 116 Average Difference: -0.435 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.795 ppm Count: 132 Average Difference: -0.303 +/- 0.737 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 5.084 -0.697 RESID 156 (A): CA 52.445 52.445 52.018 0.427 RESID 156 (A): CB 19.256 19.256 19.087 0.169 RESID 157 (M): HA 4.476 4.476 4.770 -0.294 RESID 157 (M): CA 55.401 55.401 54.861 0.540 RESID 158 (A): N 124.828 124.828 123.010 1.818 RESID 158 (A): HA 4.314 4.314 4.592 -0.278 RESID 158 (A): CA 52.511 52.511 52.161 0.350 RESID 158 (A): CB 19.001 19.001 19.840 -0.840 RESID 158 (A): H 8.382 8.382 8.377 0.005 RESID 159 (D): N 119.418 119.418 118.632 0.786 RESID 159 (D): HA 4.590 4.590 4.842 -0.252 RESID 159 (D): CA 54.136 54.136 53.695 0.441 RESID 159 (D): CB 41.015 41.015 41.940 -0.925 RESID 159 (D): H 8.312 8.312 8.052 0.260 RESID 160 (K): N 121.604 121.604 120.611 0.993 RESID 160 (K): HA 4.343 4.343 4.611 -0.268 RESID 160 (K): H 8.274 8.274 8.330 -0.056 RESID 161 (R): N 121.611 121.611 122.468 -0.857 RESID 161 (R): HA 4.327 4.327 4.413 -0.086 RESID 161 (R): H 8.430 8.430 8.686 -0.256 RESID 162 (G): N 109.606 109.606 112.762 -3.156 RESID 162 (G): CA 45.047 45.047 44.865 0.182 RESID 162 (G): H 8.473 8.473 8.619 -0.146 RESID 163 (D): N 120.187 120.187 121.380 -1.193 RESID 163 (D): HA 4.649 4.649 4.814 -0.165 RESID 163 (D): CA 54.151 54.151 53.468 0.683 RESID 163 (D): H 8.296 8.296 8.093 0.203 RESID 164 (G): N 108.816 108.816 110.625 -1.809 RESID 164 (G): CA 45.367 45.367 44.895 0.472 RESID 164 (G): H 8.458 8.458 8.410 0.048 RESID 165 (L): N 121.195 121.195 120.157 1.038 RESID 165 (L): HA 4.316 4.316 4.543 -0.227 RESID 165 (L): CA 55.000 55.000 54.162 0.838 RESID 165 (L): CB 41.932 41.932 44.274 -2.342 RESID 165 (L): H 8.137 8.137 7.757 0.380 RESID 166 (H): N 119.387 119.387 120.623 -1.236 RESID 166 (H): HA 4.655 4.655 4.329 0.326 RESID 166 (H): CA 56.269 56.269 56.378 -0.109 RESID 166 (H): CB 30.697 30.697 29.686 1.012 RESID 166 (H): H 8.270 8.270 8.605 -0.335 RESID 167 (G): N 109.899 109.899 112.777 -2.878 RESID 167 (G): CA 45.105 45.105 44.556 0.549 RESID 167 (G): H 8.276 8.276 8.118 0.158 RESID 168 (I): N 119.597 119.597 124.336 -4.739 RESID 168 (I): HA 4.323 4.323 4.223 0.100 RESID 168 (I): CA 60.600 60.600 59.993 0.607 RESID 168 (I): CB 38.950 38.950 40.507 -1.556 RESID 168 (I): H 7.962 7.962 7.966 -0.004 RESID 169 (V): N 127.578 127.578 129.226 -1.648 RESID 169 (V): HA 4.280 4.280 4.014 0.266 RESID 169 (V): CA 61.317 61.317 62.121 -0.804 RESID 169 (V): CB 33.402 33.402 31.251 2.151 RESID 169 (V): H 9.011 9.011 8.510 0.501 RESID 170 (S): N 118.596 118.596 120.690 -2.094 RESID 170 (S): HA 5.140 5.140 4.874 0.266 RESID 170 (S): CA 55.985 55.985 56.072 -0.087 RESID 170 (S): CB 65.261 65.261 65.371 -0.110 RESID 170 (S): H 8.242 8.242 7.783 0.459 RESID 171 (C): N 123.783 123.783 123.729 0.054 RESID 171 (C): HA 4.181 4.181 4.117 0.064 RESID 171 (C): CA 59.844 59.844 60.547 -0.703 RESID 171 (C): CB 31.373 31.373 28.954 2.419 RESID 171 (C): H 8.894 8.894 8.484 0.410 RESID 172 (T): N 121.703 121.703 117.858 3.845 RESID 172 (T): HA 4.386 4.386 4.091 0.295 RESID 172 (T): CA 64.667 64.667 64.543 0.123 RESID 172 (T): CB 69.498 69.498 68.671 0.827 RESID 172 (T): H 8.788 8.788 8.233 0.555 RESID 173 (A): N 131.364 131.364 122.061 9.303 RESID 173 (A): HA 4.496 4.496 4.089 0.407 RESID 173 (A): CA 54.025 54.025 53.577 0.448 RESID 173 (A): CB 22.182 22.182 18.720 3.462 RESID 173 (A): H 9.680 9.680 8.142 1.538 RESID 174 (C): N 115.498 115.498 114.877 0.621 RESID 174 (C): HA 4.968 4.968 4.636 0.333 RESID 174 (C): CA 58.094 58.094 59.630 -1.536 RESID 174 (C): CB 33.244 33.244 28.369 4.875 RESID 174 (C): H 8.470 8.470 7.997 0.473 RESID 175 (G): N 112.464 112.464 109.144 3.320 RESID 175 (G): CA 45.706 45.706 45.000 0.706 RESID 175 (G): H 7.884 7.884 7.986 -0.102 RESID 176 (Q): N 121.784 121.784 118.022 3.762 RESID 176 (Q): HA 4.376 4.376 4.459 -0.083 RESID 176 (Q): CA 56.291 56.291 54.564 1.727 RESID 176 (Q): CB 29.341 29.341 31.762 -2.421 RESID 176 (Q): H 8.723 8.723 7.832 0.891 RESID 177 (Q): N 122.900 122.900 122.573 0.327 RESID 177 (Q): HA 4.530 4.530 4.155 0.375 RESID 177 (Q): CA 56.550 56.550 56.896 -0.346 RESID 177 (Q): CB 28.460 28.460 29.237 -0.777 RESID 177 (Q): H 8.721 8.721 8.535 0.186 RESID 178 (V): N 121.000 121.000 124.466 -3.466 RESID 178 (V): HA 4.524 4.524 4.053 0.471 RESID 178 (V): CA 59.877 59.877 61.088 -1.211 RESID 178 (V): H 8.689 8.689 8.367 0.322 RESID 179 (N): N 121.392 121.392 124.199 -2.807 RESID 179 (N): HA 4.876 4.876 4.485 0.391 RESID 179 (N): CA 52.149 52.149 54.754 -2.605 RESID 179 (N): CB 37.977 37.977 38.626 -0.649 RESID 179 (N): H 8.635 8.635 8.169 0.466 RESID 181 (F): HA 4.460 4.460 4.145 0.315 RESID 181 (F): CA 56.998 56.998 58.883 -1.885 RESID 181 (F): CB 38.393 38.393 37.473 0.920 RESID 182 (Q): N 119.300 119.300 119.201 0.099 RESID 182 (Q): HA 4.518 4.518 4.352 0.166 RESID 182 (Q): CA 54.342 54.342 56.458 -2.116 RESID 182 (Q): CB 30.350 30.350 30.242 0.108 RESID 182 (Q): H 7.494 7.494 7.677 -0.183 RESID 183 (K): N 124.516 124.516 125.965 -1.449 RESID 183 (K): HA 3.922 3.922 4.517 -0.595 RESID 183 (K): CA 58.312 58.312 56.617 1.695 RESID 183 (K): CB 32.286 32.286 32.164 0.122 RESID 183 (K): H 8.779 8.779 8.629 0.150 RESID 184 (D): N 116.500 116.500 118.622 -2.122 RESID 184 (D): HA 4.459 4.459 4.803 -0.344 RESID 184 (D): CA 54.536 54.536 54.863 -0.327 RESID 184 (D): CB 39.971 39.971 41.391 -1.420 RESID 184 (D): H 8.556 8.556 8.192 0.364 RESID 185 (S): N 111.505 111.505 114.476 -2.971 RESID 185 (S): HA 4.695 4.695 4.762 -0.067 RESID 185 (S): CA 59.747 59.747 58.033 1.714 RESID 185 (S): CB 65.198 65.198 63.388 1.810 RESID 185 (S): H 7.933 7.933 8.406 -0.473 RESID 186 (I): N 113.394 113.394 116.394 -3.000 RESID 186 (I): HA 4.886 4.886 5.047 -0.161 RESID 186 (I): CA 59.579 59.579 60.350 -0.771 RESID 186 (I): CB 41.812 41.812 40.498 1.313 RESID 186 (I): H 7.105 7.105 7.540 -0.435 RESID 187 (Y): N 119.098 119.098 120.715 -1.617 RESID 187 (Y): HA 4.523 4.523 5.163 -0.640 RESID 187 (Y): CA 57.260 57.260 55.998 1.262 RESID 187 (Y): CB 43.440 43.440 41.169 2.271 RESID 187 (Y): H 8.954 8.954 7.809 1.145 RESID 188 (R): N 118.502 118.502 122.615 -4.113 RESID 188 (R): HA 4.637 4.637 4.773 -0.136 RESID 188 (R): CA 54.752 54.752 56.431 -1.679 RESID 188 (R): CB 31.251 31.251 30.744 0.507 RESID 188 (R): H 8.412 8.412 8.847 -0.435 RESID 189 (H): N 126.596 126.596 126.728 -0.132 RESID 189 (H): HA 4.592 4.592 5.059 -0.467 RESID 189 (H): CA 55.721 55.721 55.283 0.438 RESID 189 (H): CB 32.472 32.472 30.635 1.837 RESID 189 (H): H 9.813 9.813 9.113 0.700 RESID 190 (P): HA 4.298 4.298 4.559 -0.261 RESID 190 (P): CA 65.276 65.276 65.504 -0.228 RESID 190 (P): CB 32.851 32.851 32.275 0.576 RESID 191 (S): N 110.003 110.003 115.424 -5.421 RESID 191 (S): HA 4.918 4.918 4.298 0.620 RESID 191 (S): CA 59.031 59.031 61.762 -2.731 RESID 191 (S): CB 65.104 65.104 63.220 1.884 RESID 191 (S): H 8.934 8.934 8.736 0.198 RESID 192 (L): N 120.959 120.959 114.172 6.787 RESID 192 (L): HA 4.129 4.129 4.845 -0.716 RESID 192 (L): CA 55.146 55.146 53.086 2.060 RESID 192 (L): CB 43.996 43.996 41.319 2.677 RESID 192 (L): H 8.649 8.649 7.065 1.584 RESID 193 (Q): N 108.600 108.600 116.539 -7.939 RESID 193 (Q): HA 3.905 3.905 4.030 -0.125 RESID 193 (Q): CA 56.814 56.814 56.802 0.012 RESID 193 (Q): CB 25.034 25.034 25.790 -0.756 RESID 193 (Q): H 8.465 8.465 7.665 0.800 RESID 194 (V): N 105.325 105.325 117.468 -12.143 RESID 194 (V): HA 4.550 4.550 4.547 0.003 RESID 194 (V): CA 58.641 58.641 59.207 -0.566 RESID 194 (V): H 6.256 6.256 7.613 -1.357 RESID 195 (L): N 123.100 123.100 121.559 1.541 RESID 195 (L): HA 4.816 4.816 4.804 0.012 RESID 195 (L): CA 58.182 58.182 54.445 3.737 RESID 195 (L): CB 43.570 43.570 43.175 0.395 RESID 195 (L): H 9.154 9.154 8.521 0.633 RESID 196 (I): N 124.396 124.396 116.730 7.666 RESID 196 (I): HA 6.352 6.352 4.833 1.519 RESID 196 (I): CA 59.230 59.230 58.363 0.867 RESID 196 (I): CB 43.270 43.270 41.864 1.407 RESID 196 (I): H 9.766 9.766 7.799 1.967 RESID 197 (C): N 121.500 121.500 114.813 6.687 RESID 197 (C): HA 5.262 5.262 5.258 0.004 RESID 197 (C): CA 56.703 56.703 55.898 0.805 RESID 197 (C): CB 33.300 33.300 31.058 2.243 RESID 197 (C): H 9.882 9.882 8.316 1.566 RESID 198 (K): N 117.995 117.995 122.483 -4.488 RESID 198 (K): HA 3.989 3.989 4.193 -0.204 RESID 198 (K): CA 59.660 59.660 60.262 -0.602 RESID 198 (K): CB 32.700 32.700 32.455 0.245 RESID 198 (K): H 8.089 8.089 8.769 -0.680 RESID 199 (N): N 119.200 119.200 117.274 1.926 RESID 199 (N): HA 4.514 4.514 4.542 -0.028 RESID 199 (N): CA 56.720 56.720 56.179 0.541 RESID 199 (N): CB 38.167 38.167 38.483 -0.316 RESID 199 (N): H 8.356 8.356 8.576 -0.220 RESID 200 (C): N 126.600 126.600 118.091 8.509 RESID 200 (C): HA 4.181 4.181 4.023 0.158 RESID 200 (C): CA 65.495 65.495 63.271 2.224 RESID 200 (C): CB 28.182 28.182 26.153 2.029 RESID 200 (C): H 9.189 9.189 7.845 1.344 RESID 201 (F): N 121.962 121.962 120.455 1.507 RESID 201 (F): HA 3.870 3.870 4.150 -0.280 RESID 201 (F): CA 62.269 62.269 60.804 1.464 RESID 201 (F): CB 39.167 39.167 38.583 0.584 RESID 201 (F): H 8.826 8.826 7.805 1.021 RESID 202 (K): N 117.400 117.400 120.381 -2.981 RESID 202 (K): HA 3.698 3.698 3.945 -0.247 RESID 202 (K): CA 58.952 58.952 59.572 -0.620 RESID 202 (K): CB 31.542 31.542 32.089 -0.547 RESID 202 (K): H 8.512 8.512 8.173 0.339 RESID 203 (Y): N 120.400 120.400 120.284 0.116 RESID 203 (Y): HA 4.414 4.414 4.204 0.210 RESID 203 (Y): CA 60.772 60.772 61.582 -0.810 RESID 203 (Y): CB 38.446 38.446 38.551 -0.105 RESID 203 (Y): H 8.133 8.133 7.759 0.374 RESID 204 (Y): N 121.783 121.783 118.440 3.343 RESID 204 (Y): HA 3.495 3.495 4.549 -1.054 RESID 204 (Y): CA 61.950 61.950 58.788 3.162 RESID 204 (Y): CB 38.492 38.492 37.588 0.904 RESID 204 (Y): H 8.765 8.765 7.630 1.135 RESID 205 (M): N 110.800 110.800 116.062 -5.262 RESID 205 (M): HA 4.349 4.349 4.251 0.098 RESID 205 (M): CA 53.505 53.505 56.991 -3.486 RESID 205 (M): CB 30.384 30.384 32.376 -1.992 RESID 205 (M): H 7.771 7.771 8.566 -0.795 RESID 206 (S): N 116.800 116.800 113.987 2.813 RESID 206 (S): HA 3.919 3.919 4.369 -0.450 RESID 206 (S): CA 61.621 61.621 60.100 1.521 RESID 206 (S): CB 62.611 62.611 64.347 -1.736 RESID 206 (S): H 7.581 7.581 8.261 -0.680 RESID 207 (D): N 117.400 117.400 121.036 -3.636 RESID 207 (D): HA 4.572 4.572 4.745 -0.173 RESID 207 (D): CA 53.099 53.099 53.376 -0.277 RESID 207 (D): CB 43.188 43.188 43.214 -0.026 RESID 207 (D): H 7.085 7.085 8.002 -0.917 RESID 208 (D): N 119.405 119.405 122.842 -3.437 RESID 208 (D): HA 4.389 4.389 4.884 -0.495 RESID 208 (D): CA 53.900 53.900 53.400 0.500 RESID 208 (D): CB 41.349 41.349 42.840 -1.491 RESID 208 (D): H 8.439 8.439 8.290 0.149 RESID 209 (I): N 124.698 124.698 120.850 3.848 RESID 209 (I): HA 4.000 4.000 4.229 -0.229 RESID 209 (I): CA 62.278 62.278 60.255 2.023 RESID 209 (I): CB 39.291 39.291 38.186 1.105 RESID 209 (I): H 8.128 8.128 8.429 -0.301 RESID 210 (S): N 126.703 126.703 119.573 7.130 RESID 210 (S): HA 4.365 4.365 4.778 -0.413 RESID 210 (S): CA 57.769 57.769 57.535 0.235 RESID 210 (S): CB 64.991 64.991 64.538 0.453 RESID 210 (S): H 8.815 8.815 8.581 0.234 RESID 211 (R): N 116.885 116.885 120.174 -3.289 RESID 211 (R): HA 5.042 5.042 4.536 0.506 RESID 211 (R): CA 54.400 54.400 55.321 -0.921 RESID 211 (R): CB 34.284 34.284 31.494 2.790 RESID 211 (R): H 8.365 8.365 8.459 -0.094 RESID 212 (D): N 121.982 121.982 121.253 0.729 RESID 212 (D): HA 4.615 4.615 4.583 0.032 RESID 212 (D): CA 52.222 52.222 53.782 -1.560 RESID 212 (D): CB 41.502 41.502 42.826 -1.324 RESID 212 (D): H 8.706 8.706 8.682 0.024 RESID 213 (S): N 114.164 114.164 115.709 -1.545 RESID 213 (S): HA 4.212 4.212 4.257 -0.045 RESID 213 (S): CA 60.840 60.840 60.697 0.143 RESID 213 (S): CB 62.714 62.714 63.323 -0.609 RESID 213 (S): H 8.687 8.687 8.738 -0.051 RESID 214 (D): N 120.899 120.899 119.520 1.379 RESID 214 (D): HA 4.825 4.825 4.770 0.055 RESID 214 (D): CA 54.211 54.211 53.552 0.659 RESID 214 (D): CB 41.558 41.558 39.845 1.713 RESID 214 (D): H 8.193 8.193 7.855 0.338 RESID 215 (G): N 108.300 108.300 108.078 0.222 RESID 215 (G): CA 45.397 45.397 45.872 -0.475 RESID 215 (G): H 8.234 8.234 7.713 0.521 RESID 216 (M): N 120.002 120.002 118.750 1.252 RESID 216 (M): HA 4.972 4.972 4.728 0.244 RESID 216 (M): CA 53.151 53.151 54.862 -1.711 RESID 216 (M): CB 32.311 32.311 32.860 -0.549 RESID 216 (M): H 8.376 8.376 7.727 0.649 RESID 217 (D): N 127.300 127.300 119.217 8.083 RESID 217 (D): HA 4.966 4.966 4.311 0.655 RESID 217 (D): CA 55.569 55.569 55.800 -0.231 RESID 217 (D): H 9.368 9.368 7.914 1.454 RESID 218 (E): N 114.400 114.400 125.482 -11.082 RESID 218 (E): HA 4.156 4.156 4.603 -0.447 RESID 218 (E): CA 55.850 55.850 55.621 0.229 RESID 218 (E): H 8.583 8.583 8.280 0.303 RESID 219 (Q): N 115.500 115.500 116.641 -1.141 RESID 219 (Q): HA 4.311 4.311 4.492 -0.181 RESID 219 (Q): CA 55.346 55.346 55.584 -0.238 RESID 219 (Q): H 7.158 7.158 7.878 -0.720 RESID 220 (C): N 122.600 122.600 117.581 5.019 RESID 220 (C): HA 4.077 4.077 5.175 -1.098 RESID 220 (C): CA 57.529 57.529 56.868 0.661 RESID 220 (C): CB 31.972 31.972 29.914 2.058 RESID 220 (C): H 8.248 8.248 8.503 -0.255 RESID 221 (R): N 130.363 130.363 124.077 6.286 RESID 221 (R): HA 4.067 4.067 4.409 -0.342 RESID 221 (R): CA 55.016 55.016 58.313 -3.297 RESID 221 (R): H 9.145 9.145 8.552 0.593 RESID 222 (W): N 124.200 124.200 120.663 3.537 RESID 222 (W): HA 4.436 4.436 4.734 -0.297 RESID 222 (W): CA 60.080 60.080 59.252 0.828 RESID 222 (W): CB 31.194 31.194 30.699 0.495 RESID 222 (W): H 9.689 9.689 8.221 1.468 RESID 223 (C): N 116.297 116.297 111.617 4.680 RESID 223 (C): HA 5.091 5.091 5.228 -0.137 RESID 223 (C): CA 59.102 59.102 56.595 2.507 RESID 223 (C): CB 32.338 32.338 26.894 5.444 RESID 223 (C): H 8.822 8.822 7.882 0.940 RESID 224 (A): N 123.112 123.112 123.626 -0.514 RESID 224 (A): HA 4.406 4.406 4.256 0.150 RESID 224 (A): CA 52.851 52.851 53.551 -0.700 RESID 224 (A): CB 17.720 17.720 17.602 0.118 RESID 224 (A): H 8.787 8.787 8.195 0.592 RESID 225 (E): N 118.300 118.300 120.720 -2.420 RESID 225 (E): HA 5.308 5.308 4.504 0.804 RESID 225 (E): CA 53.299 53.299 55.665 -2.366 RESID 225 (E): H 8.541 8.541 8.229 0.312 RESID 226 (G): N 111.995 111.995 109.387 2.608 RESID 226 (G): CA 44.403 44.403 44.306 0.097 RESID 226 (G): H 9.837 9.837 8.231 1.606 RESID 227 (G): N 106.600 106.600 107.698 -1.098 RESID 227 (G): CA 44.971 44.971 44.359 0.612 RESID 227 (G): H 7.772 7.772 8.203 -0.431 RESID 228 (N): N 124.277 124.277 119.236 5.041 RESID 228 (N): HA 5.081 5.081 4.469 0.612 RESID 228 (N): CA 53.100 53.100 53.880 -0.780 RESID 228 (N): CB 38.084 38.084 38.493 -0.409 RESID 228 (N): H 8.876 8.876 8.514 0.362 RESID 229 (L): N 123.050 123.050 122.382 0.668 RESID 229 (L): HA 4.600 4.600 4.927 -0.327 RESID 229 (L): CA 54.362 54.362 53.444 0.918 RESID 229 (L): CB 43.500 43.500 44.380 -0.880 RESID 229 (L): H 8.901 8.901 8.038 0.863 RESID 230 (I): N 123.552 123.552 122.454 1.098 RESID 230 (I): HA 4.485 4.485 4.040 0.445 RESID 230 (I): CA 60.700 60.700 61.466 -0.766 RESID 230 (I): CB 37.399 37.399 38.446 -1.047 RESID 230 (I): H 9.406 9.406 9.203 0.203 RESID 231 (C): N 124.637 124.637 126.830 -2.193 RESID 231 (C): HA 4.875 4.875 5.422 -0.547 RESID 231 (C): CA 58.359 58.359 57.953 0.406 RESID 231 (C): CB 29.434 29.434 28.777 0.657 RESID 231 (C): H 8.809 8.809 8.423 0.386 RESID 232 (C): N 125.697 125.697 125.667 0.030 RESID 232 (C): HA 4.284 4.284 4.820 -0.536 RESID 232 (C): CA 61.884 61.884 57.669 4.215 RESID 232 (C): CB 31.170 31.170 29.692 1.478 RESID 232 (C): H 8.579 8.579 8.802 -0.223 RESID 233 (D): N 123.600 123.600 125.625 -2.025 RESID 233 (D): HA 4.757 4.757 4.590 0.167 RESID 233 (D): CA 56.989 56.989 54.360 2.629 RESID 233 (D): CB 41.629 41.629 39.685 1.944 RESID 233 (D): H 8.577 8.577 8.135 0.442 RESID 234 (F): N 122.100 122.100 116.794 5.306 RESID 234 (F): HA 4.526 4.526 4.665 -0.139 RESID 234 (F): CA 59.909 59.909 58.490 1.419 RESID 234 (F): CB 41.849 41.849 39.694 2.155 RESID 234 (F): H 10.432 10.432 7.314 3.118 RESID 235 (C): N 124.300 124.300 117.468 6.832 RESID 235 (C): HA 5.156 5.156 4.797 0.359 RESID 235 (C): CA 58.045 58.045 58.060 -0.016 RESID 235 (C): CB 31.407 31.407 26.619 4.788 RESID 235 (C): H 8.476 8.476 7.991 0.485 RESID 236 (H): N 112.598 112.598 118.585 -5.987 RESID 236 (H): HA 4.983 4.983 4.180 0.803 RESID 236 (H): CA 55.398 55.398 57.374 -1.976 RESID 236 (H): CB 30.257 30.257 27.516 2.741 RESID 236 (H): H 6.699 6.699 8.102 -1.403 RESID 237 (N): N 123.600 123.600 118.219 5.381 RESID 237 (N): HA 4.801 4.801 4.862 -0.062 RESID 237 (N): CA 55.616 55.616 52.622 2.994 RESID 237 (N): H 9.097 9.097 7.832 1.265 RESID 238 (A): N 122.000 122.000 124.175 -2.175 RESID 238 (A): HA 5.409 5.409 5.309 0.100 RESID 238 (A): CA 50.364 50.364 50.206 0.158 RESID 238 (A): CB 25.070 25.070 22.079 2.991 RESID 238 (A): H 9.885 9.885 8.686 1.199 RESID 239 (F): N 116.707 116.707 121.807 -5.100 RESID 239 (F): HA 6.028 6.028 5.152 0.876 RESID 239 (F): CA 56.217 56.217 56.690 -0.473 RESID 239 (F): CB 44.664 44.664 42.986 1.677 RESID 239 (F): H 9.450 9.450 9.300 0.150 RESID 240 (C): N 126.682 126.682 124.638 2.044 RESID 240 (C): HA 5.622 5.622 4.656 0.966 RESID 240 (C): CA 57.342 57.342 57.994 -0.652 RESID 240 (C): CB 32.257 32.257 28.934 3.323 RESID 240 (C): H 11.309 11.309 9.502 1.807 RESID 241 (K): N 117.865 117.865 123.668 -5.803 RESID 241 (K): HA 3.849 3.849 3.935 -0.086 RESID 241 (K): CA 60.070 60.070 60.163 -0.093 RESID 241 (K): CB 32.798 32.798 32.525 0.273 RESID 241 (K): H 8.230 8.230 8.663 -0.433 RESID 242 (K): N 117.949 117.949 118.368 -0.419 RESID 242 (K): HA 3.978 3.978 4.154 -0.176 RESID 242 (K): CA 60.370 60.370 58.860 1.510 RESID 242 (K): CB 32.316 32.316 31.992 0.324 RESID 242 (K): H 7.945 7.945 8.498 -0.553 RESID 243 (C): N 125.305 125.305 117.793 7.512 RESID 243 (C): HA 3.742 3.742 4.292 -0.550 RESID 243 (C): CA 64.827 64.827 62.974 1.853 RESID 243 (C): CB 28.241 28.241 27.081 1.161 RESID 243 (C): H 9.297 9.297 7.584 1.713 RESID 244 (I): N 119.687 119.687 121.506 -1.819 RESID 244 (I): HA 3.607 3.607 3.919 -0.312 RESID 244 (I): CA 65.950 65.950 65.630 0.320 RESID 244 (I): H 7.997 7.997 7.622 0.375 RESID 245 (L): N 120.280 120.280 120.722 -0.442 RESID 245 (L): HA 3.685 3.685 4.298 -0.613 RESID 245 (L): CA 58.235 58.235 57.615 0.620 RESID 245 (L): CB 41.958 41.958 42.039 -0.081 RESID 245 (L): H 8.810 8.810 8.701 0.109 RESID 246 (R): N 116.901 116.901 117.417 -0.516 RESID 246 (R): HA 3.817 3.817 4.118 -0.301 RESID 246 (R): CA 58.980 58.980 58.028 0.952 RESID 246 (R): CB 30.600 30.600 30.145 0.455 RESID 246 (R): H 8.086 8.086 7.696 0.390 RESID 247 (N): N 111.200 111.200 115.893 -4.693 RESID 247 (N): HA 4.603 4.603 4.511 0.092 RESID 247 (N): CA 55.808 55.808 54.796 1.012 RESID 247 (N): CB 42.484 42.484 38.954 3.530 RESID 247 (N): H 7.136 7.136 8.283 -1.147 RESID 248 (L): N 118.807 118.807 117.521 1.286 RESID 248 (L): HA 4.814 4.814 4.402 0.412 RESID 248 (L): CA 55.189 55.189 55.226 -0.037 RESID 248 (L): CB 43.698 43.698 43.590 0.108 RESID 248 (L): H 8.515 8.515 7.916 0.599 RESID 249 (G): N 108.000 108.000 106.465 1.535 RESID 249 (G): CA 44.628 44.628 44.564 0.064 RESID 249 (G): H 7.955 7.955 7.587 0.368 RESID 250 (R): N 117.797 117.797 120.829 -3.032 RESID 250 (R): HA 3.843 3.843 4.316 -0.473 RESID 250 (R): CA 58.682 58.682 58.097 0.585 RESID 250 (R): CB 29.860 29.860 30.331 -0.471 RESID 250 (R): H 8.559 8.559 8.640 -0.081 RESID 251 (K): N 120.900 120.900 119.626 1.274 RESID 251 (K): HA 4.156 4.156 4.013 0.143 RESID 251 (K): CA 59.156 59.156 59.550 -0.394 RESID 251 (K): CB 31.360 31.360 31.570 -0.210 RESID 251 (K): H 8.655 8.655 8.531 0.124 RESID 252 (E): N 122.000 122.000 118.819 3.181 RESID 252 (E): HA 4.351 4.351 4.103 0.248 RESID 252 (E): CA 58.582 58.582 59.345 -0.763 RESID 252 (E): CB 28.400 28.400 29.228 -0.828 RESID 252 (E): H 7.705 7.705 8.313 -0.608 RESID 253 (L): N 117.400 117.400 121.170 -3.770 RESID 253 (L): HA 3.917 3.917 3.781 0.136 RESID 253 (L): CA 57.998 57.998 58.059 -0.061 RESID 253 (L): CB 41.482 41.482 41.852 -0.370 RESID 253 (L): H 7.285 7.285 7.637 -0.352 RESID 254 (S): N 112.100 112.100 115.325 -3.225 RESID 254 (S): HA 4.107 4.107 4.092 0.015 RESID 254 (S): CA 61.603 61.603 61.770 -0.167 RESID 254 (S): CB 62.622 62.622 63.169 -0.547 RESID 254 (S): H 8.326 8.326 8.228 0.098 RESID 255 (T): N 118.151 118.151 118.992 -0.841 RESID 255 (T): HA 4.026 4.026 4.055 -0.029 RESID 255 (T): CA 66.261 66.261 66.883 -0.622 RESID 255 (T): CB 68.735 68.735 68.790 -0.055 RESID 255 (T): H 7.972 7.972 7.951 0.021 RESID 256 (I): N 120.100 120.100 122.476 -2.376 RESID 256 (I): HA 3.463 3.463 3.572 -0.109 RESID 256 (I): CA 64.774 64.774 64.757 0.017 RESID 256 (I): CB 37.741 37.741 37.505 0.236 RESID 256 (I): H 7.868 7.868 8.568 -0.700 RESID 257 (M): N 114.876 114.876 116.895 -2.019 RESID 257 (M): HA 4.211 4.211 4.060 0.151 RESID 257 (M): CA 55.691 55.691 58.315 -2.624 RESID 257 (M): CB 32.000 32.000 32.968 -0.968 RESID 257 (M): H 7.606 7.606 7.302 0.304 RESID 258 (D): N 119.976 119.976 118.495 1.481 RESID 258 (D): HA 4.538 4.538 4.788 -0.250 RESID 258 (D): CA 54.912 54.912 53.742 1.170 RESID 258 (D): CB 41.500 41.500 40.530 0.970 RESID 258 (D): H 7.444 7.444 7.579 -0.135 RESID 259 (E): N 124.388 124.388 121.806 2.582 RESID 259 (E): HA 4.287 4.287 4.538 -0.251 RESID 259 (E): CA 57.571 57.571 54.609 2.962 RESID 259 (E): CB 29.542 29.542 29.670 -0.128 RESID 259 (E): H 8.559 8.559 8.298 0.261 RESID 260 (N): N 117.201 117.201 119.184 -1.983 RESID 260 (N): HA 4.742 4.742 4.433 0.309 RESID 260 (N): CA 53.743 53.743 54.271 -0.528 RESID 260 (N): CB 38.918 38.918 37.519 1.399 RESID 260 (N): H 8.673 8.673 8.285 0.388 RESID 261 (N): N 117.900 117.900 112.612 5.288 RESID 261 (N): HA 4.985 4.985 4.291 0.694 RESID 261 (N): CA 52.302 52.302 54.562 -2.260 RESID 261 (N): CB 40.614 40.614 36.840 3.774 RESID 261 (N): H 7.956 7.956 8.743 -0.787 RESID 262 (Q): N 121.500 121.500 115.613 5.887 RESID 262 (Q): HA 4.608 4.608 4.015 0.593 RESID 262 (Q): CA 55.776 55.776 54.805 0.971 RESID 262 (Q): CB 30.558 30.558 29.712 0.846 RESID 262 (Q): H 8.493 8.493 7.685 0.808 RESID 263 (W): N 128.056 128.056 122.933 5.123 RESID 263 (W): HA 4.971 4.971 4.659 0.312 RESID 263 (W): CA 58.097 58.097 57.972 0.125 RESID 263 (W): CB 30.493 30.493 30.184 0.309 RESID 263 (W): H 10.497 10.497 7.974 2.523 RESID 264 (Y): N 126.600 126.600 124.881 1.719 RESID 264 (Y): HA 4.402 4.402 4.420 -0.018 RESID 264 (Y): CA 56.671 56.671 58.510 -1.839 RESID 264 (Y): CB 39.008 39.008 40.543 -1.535 RESID 264 (Y): H 7.545 7.545 8.147 -0.602 RESID 265 (C): N 124.622 124.622 114.521 10.101 RESID 265 (C): H 8.586 8.586 8.080 0.506 RESID 266 (Y): HA 4.192 4.192 4.806 -0.614 RESID 266 (Y): CA 57.715 57.715 56.632 1.083 RESID 266 (Y): CB 37.920 37.920 36.615 1.305 RESID 267 (I): N 119.504 119.504 119.442 0.062 RESID 267 (I): HA 3.950 3.950 4.501 -0.551 RESID 267 (I): CA 61.249 61.249 60.951 0.298 RESID 267 (I): CB 35.533 35.533 38.579 -3.046 RESID 267 (I): H 9.160 9.160 7.481 1.679 RESID 268 (C): N 124.100 124.100 118.397 5.703 RESID 268 (C): HA 3.814 3.814 4.188 -0.374 RESID 268 (C): CA 65.300 65.300 61.670 3.630 RESID 268 (C): CB 29.721 29.721 27.138 2.583 RESID 268 (C): H 7.818 7.818 8.263 -0.445 RESID 269 (H): N 117.127 117.127 111.369 5.758 RESID 269 (H): HA 5.129 5.129 4.664 0.465 RESID 269 (H): CA 52.161 52.161 53.027 -0.866 RESID 269 (H): CB 31.192 31.192 28.838 2.354 RESID 269 (H): H 8.953 8.953 7.805 1.148 RESID 270 (P): HA 4.942 4.942 4.456 0.486 RESID 270 (P): CA 63.308 63.308 63.417 -0.109 RESID 270 (P): CB 32.642 32.642 31.762 0.880 RESID 271 (E): N 123.504 123.504 123.398 0.106 RESID 271 (E): HA 4.020 4.020 4.390 -0.370 RESID 271 (E): CA 61.869 61.869 57.816 4.053 RESID 271 (E): CB 27.051 27.051 28.951 -1.900 RESID 271 (E): H 8.402 8.402 8.171 0.231 RESID 272 (P): HA 4.542 4.542 4.586 -0.044 RESID 272 (P): CA 65.359 65.359 63.640 1.719 RESID 272 (P): CB 32.142 32.142 31.406 0.736 RESID 273 (L): N 112.296 112.296 114.513 -2.217 RESID 273 (L): HA 4.474 4.474 4.891 -0.417 RESID 273 (L): CB 41.542 41.542 41.470 0.072 RESID 273 (L): H 8.090 8.090 7.435 0.655 RESID 274 (L): N 121.388 121.388 122.841 -1.453 RESID 274 (L): HA 4.027 4.027 3.905 0.122 RESID 274 (L): CA 59.301 59.301 59.411 -0.110 RESID 274 (L): CB 42.100 42.100 41.806 0.294 RESID 274 (L): H 7.823 7.823 8.052 -0.229 RESID 275 (D): N 118.600 118.600 118.559 0.041 RESID 275 (D): HA 4.541 4.541 4.316 0.225 RESID 275 (D): CA 57.703 57.703 57.411 0.292 RESID 275 (D): CB 39.443 39.443 40.623 -1.180 RESID 275 (D): H 8.694 8.694 8.428 0.266 RESID 276 (L): N 123.192 123.192 119.903 3.289 RESID 276 (L): HA 4.392 4.392 3.967 0.425 RESID 276 (L): CA 57.971 57.971 58.327 -0.356 RESID 276 (L): CB 42.542 42.542 42.054 0.488 RESID 276 (L): H 8.013 8.013 7.357 0.656 RESID 277 (V): N 126.898 126.898 118.797 8.101 RESID 277 (V): HA 3.855 3.855 3.674 0.181 RESID 277 (V): CA 66.663 66.663 66.995 -0.332 RESID 277 (V): CB 32.058 32.058 31.419 0.639 RESID 277 (V): H 8.781 8.781 7.814 0.967 RESID 278 (T): N 117.500 117.500 116.628 0.872 RESID 278 (T): HA 4.030 4.030 3.886 0.144 RESID 278 (T): CA 66.589 66.589 67.291 -0.702 RESID 278 (T): CB 68.410 68.410 68.484 -0.073 RESID 278 (T): H 8.722 8.722 8.387 0.335 RESID 279 (A): N 124.700 124.700 123.979 0.721 RESID 279 (A): HA 4.261 4.261 4.083 0.178 RESID 279 (A): CA 55.296 55.296 55.081 0.215 RESID 279 (A): CB 17.949 17.949 17.947 0.002 RESID 279 (A): H 8.239 8.239 8.338 -0.099 RESID 280 (C): N 119.276 119.276 117.722 1.554 RESID 280 (C): HA 4.114 4.114 3.873 0.241 RESID 280 (C): CA 62.103 62.103 63.807 -1.704 RESID 280 (C): CB 26.496 26.496 27.925 -1.429 RESID 280 (C): H 8.128 8.128 7.748 0.380 RESID 281 (N): N 118.000 118.000 118.162 -0.162 RESID 281 (N): HA 4.560 4.560 4.598 -0.038 RESID 281 (N): CA 56.139 56.139 56.789 -0.650 RESID 281 (N): CB 36.965 36.965 38.050 -1.085 RESID 281 (N): H 8.725 8.725 7.989 0.736 RESID 282 (S): N 116.601 116.601 116.723 -0.122 RESID 282 (S): HA 4.363 4.363 4.246 0.117 RESID 282 (S): CA 61.899 61.899 61.452 0.447 RESID 282 (S): CB 62.630 62.630 63.016 -0.386 RESID 282 (S): H 8.542 8.542 7.966 0.576 RESID 283 (V): N 123.272 123.272 121.964 1.308 RESID 283 (V): HA 3.677 3.677 3.460 0.217 RESID 283 (V): CA 66.508 66.508 66.631 -0.123 RESID 283 (V): CB 31.218 31.218 31.428 -0.210 RESID 283 (V): H 7.990 7.990 8.152 -0.162 RESID 284 (F): N 118.594 118.594 118.773 -0.179 RESID 284 (F): HA 4.013 4.013 4.242 -0.229 RESID 284 (F): CA 63.500 63.500 61.242 2.258 RESID 284 (F): CB 38.996 38.996 38.361 0.635 RESID 284 (F): H 8.190 8.190 8.017 0.173 RESID 285 (E): N 120.905 120.905 120.641 0.264 RESID 285 (E): HA 4.205 4.205 4.449 -0.244 RESID 285 (E): CA 59.214 59.214 59.029 0.185 RESID 285 (E): CB 29.500 29.500 29.565 -0.065 RESID 285 (E): H 8.699 8.699 8.883 -0.184 RESID 286 (N): N 117.997 117.997 118.006 -0.009 RESID 286 (N): HA 4.595 4.595 4.697 -0.102 RESID 286 (N): CA 55.615 55.615 55.871 -0.256 RESID 286 (N): CB 38.852 38.852 38.650 0.202 RESID 286 (N): H 8.082 8.082 8.419 -0.337 RESID 287 (L): N 120.800 120.800 121.902 -1.102 RESID 287 (L): HA 4.117 4.117 4.371 -0.254 RESID 287 (L): CA 57.798 57.798 57.962 -0.164 RESID 287 (L): H 7.904 7.904 8.088 -0.184 RESID 288 (E): N 118.200 118.200 118.921 -0.721 RESID 288 (E): HA 4.079 4.079 3.889 0.190 RESID 288 (E): CA 58.997 58.997 59.776 -0.779 RESID 288 (E): CB 29.242 29.242 29.212 0.030 RESID 288 (E): H 8.157 8.157 8.066 0.091 RESID 289 (Q): N 117.400 117.400 118.803 -1.403 RESID 289 (Q): HA 4.174 4.174 4.075 0.099 RESID 289 (Q): CA 57.989 57.989 58.757 -0.768 RESID 289 (Q): CB 28.080 28.080 28.765 -0.684 RESID 289 (Q): H 7.869 7.869 7.726 0.143 RESID 290 (L): N 121.000 121.000 118.719 2.281 RESID 290 (L): HA 4.173 4.173 3.831 0.342 RESID 290 (L): CA 57.138 57.138 57.486 -0.348 RESID 290 (L): CB 42.000 42.000 41.452 0.548 RESID 290 (L): H 7.968 7.968 7.339 0.629 RESID 291 (L): N 118.900 118.900 118.044 0.856 RESID 291 (L): HA 4.241 4.241 4.031 0.210 RESID 291 (L): CA 56.360 56.360 57.308 -0.948 RESID 291 (L): CB 41.472 41.472 41.810 -0.339 RESID 291 (L): H 8.154 8.154 7.283 0.871 RESID 292 (Q): N 117.993 117.993 116.170 1.823 RESID 292 (Q): HA 4.272 4.272 4.101 0.171 RESID 292 (Q): CA 56.632 56.632 57.880 -1.248 RESID 292 (Q): CB 28.584 28.584 29.002 -0.418 RESID 292 (Q): H 7.896 7.896 7.813 0.083 RESID 293 (Q): N 118.889 118.889 118.626 0.263 RESID 293 (Q): HA 4.269 4.269 4.465 -0.196 RESID 293 (Q): CA 56.454 56.454 54.978 1.476 RESID 293 (Q): CB 29.069 29.069 29.854 -0.785 RESID 293 (Q): H 8.091 8.091 7.646 0.445 RESID 294 (N): N 118.604 118.604 122.104 -3.500 RESID 294 (N): HA 4.759 4.759 4.898 -0.139 RESID 294 (N): CA 53.221 53.221 52.209 1.012 RESID 294 (N): CB 38.733 38.733 40.749 -2.016 RESID 294 (N): H 8.273 8.273 8.562 -0.289 RESID 295 (K): N 121.685 121.685 121.140 0.545 RESID 295 (K): HA 4.360 4.360 4.561 -0.201 RESID 295 (K): CA 56.173 56.173 55.952 0.221 RESID 295 (K): CB 32.535 32.535 33.489 -0.954 RESID 295 (K): H 8.089 8.089 8.507 -0.418 N HA C CA CB H RESID 157 (M): ----- -0.294 ----- 0.540 ----- ----- RESID 158 (A): 1.818 -0.278 ----- 0.350 -0.840 0.005 RESID 159 (D): 0.786 -0.252 ----- 0.441 -0.925 0.260 RESID 160 (K): 0.993 -0.268 ----- ----- ----- -0.056 RESID 161 (R): -0.857 -0.086 ----- ----- ----- -0.256 RESID 162 (G): -3.156 ----- ----- 0.182 ----- -0.146 RESID 163 (D): -1.193 -0.165 ----- 0.683 ----- 0.203 RESID 164 (G): -1.809 ----- ----- 0.472 ----- 0.048 RESID 165 (L): 1.038 -0.227 ----- 0.838 -2.342 0.380 RESID 166 (H): -1.236 0.326 ----- -0.109 1.012 -0.335 RESID 167 (G): -2.878 ----- ----- 0.549 ----- 0.158 RESID 168 (I): -4.739 0.100 ----- 0.607 -1.556 -0.004 RESID 169 (V): -1.648 0.266 ----- -0.804 2.151 0.501 RESID 170 (S): -2.094 0.266 ----- -0.087 -0.110 0.459 RESID 171 (C): 0.054 0.064 ----- -0.703 2.419 0.410 RESID 172 (T): 3.845 0.295 ----- 0.123 0.827 0.555 RESID 173 (A): 9.303 0.407 ----- 0.448 3.462 1.538 RESID 174 (C): 0.621 0.333 ----- -1.536 4.875 0.473 RESID 175 (G): 3.320 ----- ----- 0.706 ----- -0.102 RESID 176 (Q): 3.762 -0.083 ----- 1.727 -2.421 0.891 RESID 177 (Q): 0.327 0.375 ----- -0.346 -0.777 0.186 RESID 178 (V): -3.466 0.471 ----- -1.211 ----- 0.322 RESID 179 (N): -2.807 0.391 ----- -2.605 -0.649 0.466 RESID 181 (F): ----- 0.315 ----- -1.885 0.920 ----- RESID 182 (Q): 0.099 0.166 ----- -2.116 0.108 -0.183 RESID 183 (K): -1.449 -0.595 ----- 1.695 0.122 0.150 RESID 184 (D): -2.122 -0.344 ----- -0.327 -1.420 0.364 RESID 185 (S): -2.971 -0.067 ----- 1.714 1.810 -0.473 RESID 186 (I): -3.000 -0.161 ----- -0.771 1.313 -0.435 RESID 187 (Y): -1.617 -0.640 ----- 1.262 2.271 1.145 RESID 188 (R): -4.113 -0.136 ----- -1.679 0.507 -0.435 RESID 189 (H): -0.132 -0.467 ----- 0.438 1.837 0.700 RESID 190 (P): ----- -0.261 ----- -0.228 0.576 ----- RESID 191 (S): -5.421 0.620 ----- -2.731 1.884 0.198 RESID 192 (L): 6.787 -0.716 ----- 2.060 2.677 1.584 RESID 193 (Q): -7.939 -0.125 ----- 0.012 -0.756 0.800 RESID 194 (V): -12.143 0.003 ----- -0.566 ----- -1.357 RESID 195 (L): 1.541 0.012 ----- 3.737 0.395 0.633 RESID 196 (I): 7.666 1.519 ----- 0.867 1.407 1.967 RESID 197 (C): 6.687 0.004 ----- 0.805 2.243 1.566 RESID 198 (K): -4.488 -0.204 ----- -0.602 0.245 -0.680 RESID 199 (N): 1.926 -0.028 ----- 0.541 -0.316 -0.220 RESID 200 (C): 8.509 0.158 ----- 2.224 2.029 1.344 RESID 201 (F): 1.507 -0.280 ----- 1.464 0.584 1.021 RESID 202 (K): -2.981 -0.247 ----- -0.620 -0.547 0.339 RESID 203 (Y): 0.116 0.210 ----- -0.810 -0.105 0.374 RESID 204 (Y): 3.343 -1.054 ----- 3.162 0.904 1.135 RESID 205 (M): -5.262 0.098 ----- -3.486 -1.992 -0.795 RESID 206 (S): 2.813 -0.450 ----- 1.521 -1.736 -0.680 RESID 207 (D): -3.636 -0.173 ----- -0.277 -0.026 -0.917 RESID 208 (D): -3.437 -0.495 ----- 0.500 -1.491 0.149 RESID 209 (I): 3.848 -0.229 ----- 2.023 1.105 -0.301 RESID 210 (S): 7.130 -0.413 ----- 0.235 0.453 0.234 RESID 211 (R): -3.289 0.506 ----- -0.921 2.790 -0.094 RESID 212 (D): 0.729 0.032 ----- -1.560 -1.324 0.024 RESID 213 (S): -1.545 -0.045 ----- 0.143 -0.609 -0.051 RESID 214 (D): 1.379 0.055 ----- 0.659 1.713 0.338 RESID 215 (G): 0.222 ----- ----- -0.475 ----- 0.521 RESID 216 (M): 1.252 0.244 ----- -1.711 -0.549 0.649 RESID 217 (D): 8.083 0.655 ----- -0.231 ----- 1.454 RESID 218 (E): -11.082 -0.447 ----- 0.229 ----- 0.303 RESID 219 (Q): -1.141 -0.181 ----- -0.238 ----- -0.720 RESID 220 (C): 5.019 -1.098 ----- 0.661 2.058 -0.255 RESID 221 (R): 6.286 -0.342 ----- -3.297 ----- 0.593 RESID 222 (W): 3.537 -0.297 ----- 0.828 0.495 1.468 RESID 223 (C): 4.680 -0.137 ----- 2.507 5.444 0.940 RESID 224 (A): -0.514 0.150 ----- -0.700 0.118 0.592 RESID 225 (E): -2.420 0.804 ----- -2.366 ----- 0.312 RESID 226 (G): 2.608 ----- ----- 0.097 ----- 1.606 RESID 227 (G): -1.098 ----- ----- 0.612 ----- -0.431 RESID 228 (N): 5.041 0.612 ----- -0.780 -0.409 0.362 RESID 229 (L): 0.668 -0.327 ----- 0.918 -0.880 0.863 RESID 230 (I): 1.098 0.445 ----- -0.766 -1.047 0.203 RESID 231 (C): -2.193 -0.547 ----- 0.406 0.657 0.386 RESID 232 (C): 0.030 -0.536 ----- 4.215 1.478 -0.223 RESID 233 (D): -2.025 0.167 ----- 2.629 1.944 0.442 RESID 234 (F): 5.306 -0.139 ----- 1.419 2.155 3.118 RESID 235 (C): 6.832 0.359 ----- -0.016 4.788 0.485 RESID 236 (H): -5.987 0.803 ----- -1.976 2.741 -1.403 RESID 237 (N): 5.381 -0.062 ----- 2.994 ----- 1.265 RESID 238 (A): -2.175 0.100 ----- 0.158 2.991 1.199 RESID 239 (F): -5.100 0.876 ----- -0.473 1.677 0.150 RESID 240 (C): 2.044 0.966 ----- -0.652 3.323 1.807 RESID 241 (K): -5.803 -0.086 ----- -0.093 0.273 -0.433 RESID 242 (K): -0.419 -0.176 ----- 1.510 0.324 -0.553 RESID 243 (C): 7.512 -0.550 ----- 1.853 1.161 1.713 RESID 244 (I): -1.819 -0.312 ----- 0.320 ----- 0.375 RESID 245 (L): -0.442 -0.613 ----- 0.620 -0.081 0.109 RESID 246 (R): -0.516 -0.301 ----- 0.952 0.455 0.390 RESID 247 (N): -4.693 0.092 ----- 1.012 3.530 -1.147 RESID 248 (L): 1.286 0.412 ----- -0.037 0.108 0.599 RESID 249 (G): 1.535 ----- ----- 0.064 ----- 0.368 RESID 250 (R): -3.032 -0.473 ----- 0.585 -0.471 -0.081 RESID 251 (K): 1.274 0.143 ----- -0.394 -0.210 0.124 RESID 252 (E): 3.181 0.248 ----- -0.763 -0.828 -0.608 RESID 253 (L): -3.770 0.136 ----- -0.061 -0.370 -0.352 RESID 254 (S): -3.225 0.015 ----- -0.167 -0.547 0.098 RESID 255 (T): -0.841 -0.029 ----- -0.622 -0.055 0.021 RESID 256 (I): -2.376 -0.109 ----- 0.017 0.236 -0.700 RESID 257 (M): -2.019 0.151 ----- -2.624 -0.968 0.304 RESID 258 (D): 1.481 -0.250 ----- 1.170 0.970 -0.135 RESID 259 (E): 2.582 -0.251 ----- 2.962 -0.128 0.261 RESID 260 (N): -1.983 0.309 ----- -0.528 1.399 0.388 RESID 261 (N): 5.288 0.694 ----- -2.260 3.774 -0.787 RESID 262 (Q): 5.887 0.593 ----- 0.971 0.846 0.808 RESID 263 (W): 5.123 0.312 ----- 0.125 0.309 2.523 RESID 264 (Y): 1.719 -0.018 ----- -1.839 -1.535 -0.602 RESID 265 (C): 10.101 ----- ----- ----- ----- 0.506 RESID 266 (Y): ----- -0.614 ----- 1.083 1.305 ----- RESID 267 (I): 0.062 -0.551 ----- 0.298 -3.046 1.679 RESID 268 (C): 5.703 -0.374 ----- 3.630 2.583 -0.445 RESID 269 (H): 5.758 0.465 ----- -0.866 2.354 1.148 RESID 270 (P): ----- 0.486 ----- -0.109 0.880 ----- RESID 271 (E): 0.106 -0.370 ----- 4.053 -1.900 0.231 RESID 272 (P): ----- -0.044 ----- 1.719 0.736 ----- RESID 273 (L): -2.217 -0.417 ----- ----- 0.072 0.655 RESID 274 (L): -1.453 0.122 ----- -0.110 0.294 -0.229 RESID 275 (D): 0.041 0.225 ----- 0.292 -1.180 0.266 RESID 276 (L): 3.289 0.425 ----- -0.356 0.488 0.656 RESID 277 (V): 8.101 0.181 ----- -0.332 0.639 0.967 RESID 278 (T): 0.872 0.144 ----- -0.702 -0.073 0.335 RESID 279 (A): 0.721 0.178 ----- 0.215 0.002 -0.099 RESID 280 (C): 1.554 0.241 ----- -1.704 -1.429 0.380 RESID 281 (N): -0.162 -0.038 ----- -0.650 -1.085 0.736 RESID 282 (S): -0.122 0.117 ----- 0.447 -0.386 0.576 RESID 283 (V): 1.308 0.217 ----- -0.123 -0.210 -0.162 RESID 284 (F): -0.179 -0.229 ----- 2.258 0.635 0.173 RESID 285 (E): 0.264 -0.244 ----- 0.185 -0.065 -0.184 RESID 286 (N): -0.009 -0.102 ----- -0.256 0.202 -0.337 RESID 287 (L): -1.102 -0.254 ----- -0.164 ----- -0.184 RESID 288 (E): -0.721 0.190 ----- -0.779 0.030 0.091 RESID 289 (Q): -1.403 0.099 ----- -0.768 -0.684 0.143 RESID 290 (L): 2.281 0.342 ----- -0.348 0.548 0.629 RESID 291 (L): 0.856 0.210 ----- -0.948 -0.339 0.871 RESID 292 (Q): 1.823 0.171 ----- -1.248 -0.418 0.083 RESID 293 (Q): 0.263 -0.196 ----- 1.476 -0.785 0.445 RESID 294 (N): -3.500 -0.139 ----- 1.012 -2.016 -0.289 RESID 295 (K): 0.545 -0.201 ----- 0.221 -0.954 -0.418 DATA CS_STAT_INFO N RMS: 3.875 ppm Count: 132 Average Difference: -0.391 +/- 3.870 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 146 Average Difference: -0.031 +/- 0.400 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: 1.400 ppm Count: 135 Average Difference: -0.158 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 116 Average Difference: -0.468 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.782 ppm Count: 132 Average Difference: -0.303 +/- 0.724 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.683 -0.296 RESID 156 (A): CA 52.445 52.445 52.549 -0.104 RESID 156 (A): CB 19.256 19.256 18.859 0.397 RESID 157 (M): HA 4.476 4.476 4.810 -0.334 RESID 157 (M): CA 55.401 55.401 56.202 -0.801 RESID 158 (A): N 124.828 124.828 123.063 1.765 RESID 158 (A): HA 4.314 4.314 4.641 -0.327 RESID 158 (A): CA 52.511 52.511 51.736 0.775 RESID 158 (A): CB 19.001 19.001 20.064 -1.063 RESID 158 (A): H 8.382 8.382 7.806 0.576 RESID 159 (D): N 119.418 119.418 119.475 -0.057 RESID 159 (D): HA 4.590 4.590 4.946 -0.356 RESID 159 (D): CA 54.136 54.136 53.626 0.510 RESID 159 (D): CB 41.015 41.015 42.812 -1.797 RESID 159 (D): H 8.312 8.312 8.418 -0.106 RESID 160 (K): N 121.604 121.604 119.812 1.792 RESID 160 (K): HA 4.343 4.343 4.728 -0.385 RESID 160 (K): H 8.274 8.274 8.361 -0.087 RESID 161 (R): N 121.611 121.611 120.040 1.571 RESID 161 (R): HA 4.327 4.327 4.558 -0.231 RESID 161 (R): H 8.430 8.430 8.868 -0.438 RESID 162 (G): N 109.606 109.606 109.434 0.172 RESID 162 (G): CA 45.047 45.047 45.326 -0.279 RESID 162 (G): H 8.473 8.473 8.725 -0.252 RESID 163 (D): N 120.187 120.187 119.631 0.556 RESID 163 (D): HA 4.649 4.649 4.980 -0.331 RESID 163 (D): CA 54.151 54.151 53.845 0.306 RESID 163 (D): H 8.296 8.296 7.849 0.447 RESID 164 (G): N 108.816 108.816 109.718 -0.902 RESID 164 (G): CA 45.367 45.367 45.732 -0.365 RESID 164 (G): H 8.458 8.458 8.589 -0.131 RESID 165 (L): N 121.195 121.195 121.613 -0.418 RESID 165 (L): HA 4.316 4.316 4.672 -0.356 RESID 165 (L): CA 55.000 55.000 55.592 -0.592 RESID 165 (L): CB 41.932 41.932 42.885 -0.953 RESID 165 (L): H 8.137 8.137 7.860 0.277 RESID 166 (H): N 119.387 119.387 124.847 -5.460 RESID 166 (H): HA 4.655 4.655 4.721 -0.066 RESID 166 (H): CA 56.269 56.269 56.272 -0.003 RESID 166 (H): CB 30.697 30.697 30.351 0.346 RESID 166 (H): H 8.270 8.270 8.331 -0.061 RESID 167 (G): N 109.899 109.899 111.848 -1.949 RESID 167 (G): CA 45.105 45.105 44.786 0.319 RESID 167 (G): H 8.276 8.276 8.253 0.023 RESID 168 (I): N 119.597 119.597 123.630 -4.033 RESID 168 (I): HA 4.323 4.323 4.373 -0.050 RESID 168 (I): CA 60.600 60.600 59.636 0.964 RESID 168 (I): CB 38.950 38.950 39.356 -0.406 RESID 168 (I): H 7.962 7.962 8.164 -0.202 RESID 169 (V): N 127.578 127.578 129.449 -1.871 RESID 169 (V): HA 4.280 4.280 4.058 0.222 RESID 169 (V): CA 61.317 61.317 62.310 -0.993 RESID 169 (V): CB 33.402 33.402 31.549 1.853 RESID 169 (V): H 9.011 9.011 8.423 0.588 RESID 170 (S): N 118.596 118.596 120.700 -2.104 RESID 170 (S): HA 5.140 5.140 4.783 0.357 RESID 170 (S): CA 55.985 55.985 56.423 -0.438 RESID 170 (S): CB 65.261 65.261 65.601 -0.340 RESID 170 (S): H 8.242 8.242 7.769 0.473 RESID 171 (C): N 123.783 123.783 123.075 0.708 RESID 171 (C): HA 4.181 4.181 4.171 0.010 RESID 171 (C): CA 59.844 59.844 60.917 -1.073 RESID 171 (C): CB 31.373 31.373 28.575 2.798 RESID 171 (C): H 8.894 8.894 8.470 0.424 RESID 172 (T): N 121.703 121.703 117.450 4.253 RESID 172 (T): HA 4.386 4.386 4.091 0.295 RESID 172 (T): CA 64.667 64.667 64.582 0.086 RESID 172 (T): CB 69.498 69.498 68.853 0.645 RESID 172 (T): H 8.788 8.788 8.333 0.455 RESID 173 (A): N 131.364 131.364 121.427 9.937 RESID 173 (A): HA 4.496 4.496 4.201 0.295 RESID 173 (A): CA 54.025 54.025 53.710 0.315 RESID 173 (A): CB 22.182 22.182 18.655 3.526 RESID 173 (A): H 9.680 9.680 7.917 1.763 RESID 174 (C): N 115.498 115.498 113.254 2.244 RESID 174 (C): HA 4.968 4.968 4.532 0.436 RESID 174 (C): CA 58.094 58.094 59.390 -1.296 RESID 174 (C): CB 33.244 33.244 28.646 4.598 RESID 174 (C): H 8.470 8.470 7.575 0.895 RESID 175 (G): N 112.464 112.464 108.501 3.963 RESID 175 (G): CA 45.706 45.706 45.151 0.555 RESID 175 (G): H 7.884 7.884 7.863 0.021 RESID 176 (Q): N 121.784 121.784 117.862 3.922 RESID 176 (Q): HA 4.376 4.376 4.422 -0.046 RESID 176 (Q): CA 56.291 56.291 54.408 1.883 RESID 176 (Q): CB 29.341 29.341 31.760 -2.419 RESID 176 (Q): H 8.723 8.723 7.859 0.864 RESID 177 (Q): N 122.900 122.900 124.165 -1.265 RESID 177 (Q): HA 4.530 4.530 4.129 0.401 RESID 177 (Q): CA 56.550 56.550 56.688 -0.138 RESID 177 (Q): CB 28.460 28.460 29.223 -0.763 RESID 177 (Q): H 8.721 8.721 8.569 0.152 RESID 178 (V): N 121.000 121.000 125.856 -4.856 RESID 178 (V): HA 4.524 4.524 3.987 0.537 RESID 178 (V): CA 59.877 59.877 61.785 -1.908 RESID 178 (V): H 8.689 8.689 7.921 0.768 RESID 179 (N): N 121.392 121.392 123.228 -1.836 RESID 179 (N): HA 4.876 4.876 4.299 0.577 RESID 179 (N): CA 52.149 52.149 54.383 -2.235 RESID 179 (N): CB 37.977 37.977 38.971 -0.994 RESID 179 (N): H 8.635 8.635 7.977 0.658 RESID 181 (F): HA 4.460 4.460 4.607 -0.147 RESID 181 (F): CA 56.998 56.998 57.000 -0.002 RESID 181 (F): CB 38.393 38.393 39.410 -1.017 RESID 182 (Q): N 119.300 119.300 122.283 -2.983 RESID 182 (Q): HA 4.518 4.518 4.225 0.293 RESID 182 (Q): CA 54.342 54.342 56.368 -2.026 RESID 182 (Q): CB 30.350 30.350 29.565 0.785 RESID 182 (Q): H 7.494 7.494 8.000 -0.506 RESID 183 (K): N 124.516 124.516 126.853 -2.337 RESID 183 (K): HA 3.922 3.922 4.342 -0.420 RESID 183 (K): CA 58.312 58.312 56.689 1.623 RESID 183 (K): CB 32.286 32.286 33.393 -1.107 RESID 183 (K): H 8.779 8.779 8.339 0.440 RESID 184 (D): N 116.500 116.500 119.058 -2.558 RESID 184 (D): HA 4.459 4.459 4.481 -0.022 RESID 184 (D): CA 54.536 54.536 55.489 -0.952 RESID 184 (D): CB 39.971 39.971 40.249 -0.278 RESID 184 (D): H 8.556 8.556 8.723 -0.167 RESID 185 (S): N 111.505 111.505 110.487 1.018 RESID 185 (S): HA 4.695 4.695 4.710 -0.015 RESID 185 (S): CA 59.747 59.747 57.718 2.029 RESID 185 (S): CB 65.198 65.198 63.967 1.231 RESID 185 (S): H 7.933 7.933 8.155 -0.222 RESID 186 (I): N 113.394 113.394 116.522 -3.128 RESID 186 (I): HA 4.886 4.886 5.055 -0.169 RESID 186 (I): CA 59.579 59.579 60.284 -0.705 RESID 186 (I): CB 41.812 41.812 41.712 0.099 RESID 186 (I): H 7.105 7.105 7.401 -0.296 RESID 187 (Y): N 119.098 119.098 120.817 -1.719 RESID 187 (Y): HA 4.523 4.523 5.258 -0.735 RESID 187 (Y): CA 57.260 57.260 56.125 1.135 RESID 187 (Y): CB 43.440 43.440 41.292 2.148 RESID 187 (Y): H 8.954 8.954 7.698 1.256 RESID 188 (R): N 118.502 118.502 123.506 -5.004 RESID 188 (R): HA 4.637 4.637 4.766 -0.129 RESID 188 (R): CA 54.752 54.752 56.252 -1.500 RESID 188 (R): CB 31.251 31.251 30.437 0.814 RESID 188 (R): H 8.412 8.412 8.670 -0.258 RESID 189 (H): N 126.596 126.596 128.617 -2.021 RESID 189 (H): HA 4.592 4.592 4.896 -0.304 RESID 189 (H): CA 55.721 55.721 55.930 -0.209 RESID 189 (H): CB 32.472 32.472 30.927 1.544 RESID 189 (H): H 9.813 9.813 9.179 0.634 RESID 190 (P): HA 4.298 4.298 4.640 -0.342 RESID 190 (P): CA 65.276 65.276 64.868 0.408 RESID 190 (P): CB 32.851 32.851 32.307 0.544 RESID 191 (S): N 110.003 110.003 113.861 -3.858 RESID 191 (S): HA 4.918 4.918 4.299 0.619 RESID 191 (S): CA 59.031 59.031 60.978 -1.947 RESID 191 (S): CB 65.104 65.104 63.272 1.832 RESID 191 (S): H 8.934 8.934 8.533 0.401 RESID 192 (L): N 120.959 120.959 114.387 6.572 RESID 192 (L): HA 4.129 4.129 5.005 -0.876 RESID 192 (L): CA 55.146 55.146 53.181 1.965 RESID 192 (L): CB 43.996 43.996 42.464 1.532 RESID 192 (L): H 8.649 8.649 7.023 1.626 RESID 193 (Q): N 108.600 108.600 118.308 -9.708 RESID 193 (Q): HA 3.905 3.905 4.119 -0.214 RESID 193 (Q): CA 56.814 56.814 56.727 0.087 RESID 193 (Q): CB 25.034 25.034 27.054 -2.020 RESID 193 (Q): H 8.465 8.465 7.664 0.801 RESID 194 (V): N 105.325 105.325 119.372 -14.047 RESID 194 (V): HA 4.550 4.550 4.416 0.134 RESID 194 (V): CA 58.641 58.641 60.144 -1.503 RESID 194 (V): H 6.256 6.256 7.887 -1.631 RESID 195 (L): N 123.100 123.100 121.961 1.139 RESID 195 (L): HA 4.816 4.816 5.146 -0.330 RESID 195 (L): CA 58.182 58.182 53.788 4.394 RESID 195 (L): CB 43.570 43.570 44.160 -0.590 RESID 195 (L): H 9.154 9.154 8.465 0.689 RESID 196 (I): N 124.396 124.396 116.691 7.705 RESID 196 (I): HA 6.352 6.352 4.792 1.560 RESID 196 (I): CA 59.230 59.230 58.411 0.819 RESID 196 (I): CB 43.270 43.270 41.798 1.472 RESID 196 (I): H 9.766 9.766 7.795 1.971 RESID 197 (C): N 121.500 121.500 115.114 6.386 RESID 197 (C): HA 5.262 5.262 5.037 0.225 RESID 197 (C): CA 56.703 56.703 56.209 0.494 RESID 197 (C): CB 33.300 33.300 30.879 2.421 RESID 197 (C): H 9.882 9.882 8.344 1.538 RESID 198 (K): N 117.995 117.995 122.203 -4.208 RESID 198 (K): HA 3.989 3.989 4.199 -0.210 RESID 198 (K): CA 59.660 59.660 60.325 -0.665 RESID 198 (K): CB 32.700 32.700 32.447 0.253 RESID 198 (K): H 8.089 8.089 8.845 -0.756 RESID 199 (N): N 119.200 119.200 117.171 2.029 RESID 199 (N): HA 4.514 4.514 4.591 -0.077 RESID 199 (N): CA 56.720 56.720 55.904 0.816 RESID 199 (N): CB 38.167 38.167 37.956 0.211 RESID 199 (N): H 8.356 8.356 8.518 -0.162 RESID 200 (C): N 126.600 126.600 119.449 7.151 RESID 200 (C): HA 4.181 4.181 4.008 0.173 RESID 200 (C): CA 65.495 65.495 63.144 2.351 RESID 200 (C): CB 28.182 28.182 26.133 2.049 RESID 200 (C): H 9.189 9.189 7.563 1.626 RESID 201 (F): N 121.962 121.962 120.423 1.539 RESID 201 (F): HA 3.870 3.870 4.089 -0.219 RESID 201 (F): CA 62.269 62.269 60.722 1.547 RESID 201 (F): CB 39.167 39.167 38.514 0.652 RESID 201 (F): H 8.826 8.826 8.322 0.504 RESID 202 (K): N 117.400 117.400 120.450 -3.050 RESID 202 (K): HA 3.698 3.698 3.888 -0.190 RESID 202 (K): CA 58.952 58.952 60.026 -1.074 RESID 202 (K): CB 31.542 31.542 32.341 -0.799 RESID 202 (K): H 8.512 8.512 7.978 0.534 RESID 203 (Y): N 120.400 120.400 120.711 -0.311 RESID 203 (Y): HA 4.414 4.414 4.225 0.189 RESID 203 (Y): CA 60.772 60.772 61.474 -0.702 RESID 203 (Y): CB 38.446 38.446 38.704 -0.258 RESID 203 (Y): H 8.133 8.133 7.656 0.477 RESID 204 (Y): N 121.783 121.783 118.119 3.664 RESID 204 (Y): HA 3.495 3.495 4.666 -1.171 RESID 204 (Y): CA 61.950 61.950 58.992 2.958 RESID 204 (Y): CB 38.492 38.492 37.545 0.947 RESID 204 (Y): H 8.765 8.765 7.715 1.050 RESID 205 (M): N 110.800 110.800 115.812 -5.012 RESID 205 (M): HA 4.349 4.349 4.127 0.222 RESID 205 (M): CA 53.505 53.505 58.175 -4.670 RESID 205 (M): CB 30.384 30.384 33.188 -2.804 RESID 205 (M): H 7.771 7.771 8.427 -0.656 RESID 206 (S): N 116.800 116.800 113.044 3.756 RESID 206 (S): HA 3.919 3.919 4.385 -0.466 RESID 206 (S): CA 61.621 61.621 60.195 1.426 RESID 206 (S): CB 62.611 62.611 64.298 -1.687 RESID 206 (S): H 7.581 7.581 8.194 -0.613 RESID 207 (D): N 117.400 117.400 121.641 -4.241 RESID 207 (D): HA 4.572 4.572 4.741 -0.169 RESID 207 (D): CA 53.099 53.099 53.812 -0.713 RESID 207 (D): CB 43.188 43.188 42.648 0.541 RESID 207 (D): H 7.085 7.085 8.202 -1.117 RESID 208 (D): N 119.405 119.405 122.503 -3.098 RESID 208 (D): HA 4.389 4.389 4.963 -0.574 RESID 208 (D): CA 53.900 53.900 53.465 0.435 RESID 208 (D): CB 41.349 41.349 43.043 -1.694 RESID 208 (D): H 8.439 8.439 8.486 -0.047 RESID 209 (I): N 124.698 124.698 120.596 4.102 RESID 209 (I): HA 4.000 4.000 4.509 -0.509 RESID 209 (I): CA 62.278 62.278 60.111 2.167 RESID 209 (I): CB 39.291 39.291 38.239 1.052 RESID 209 (I): H 8.128 8.128 8.465 -0.337 RESID 210 (S): N 126.703 126.703 120.554 6.149 RESID 210 (S): HA 4.365 4.365 4.746 -0.381 RESID 210 (S): CA 57.769 57.769 57.549 0.220 RESID 210 (S): CB 64.991 64.991 65.778 -0.787 RESID 210 (S): H 8.815 8.815 8.526 0.289 RESID 211 (R): N 116.885 116.885 121.176 -4.291 RESID 211 (R): HA 5.042 5.042 4.524 0.518 RESID 211 (R): CA 54.400 54.400 56.083 -1.683 RESID 211 (R): CB 34.284 34.284 30.770 3.514 RESID 211 (R): H 8.365 8.365 8.550 -0.185 RESID 212 (D): N 121.982 121.982 123.740 -1.758 RESID 212 (D): HA 4.615 4.615 4.838 -0.223 RESID 212 (D): CA 52.222 52.222 53.264 -1.042 RESID 212 (D): CB 41.502 41.502 43.247 -1.745 RESID 212 (D): H 8.706 8.706 8.521 0.185 RESID 213 (S): N 114.164 114.164 113.375 0.789 RESID 213 (S): HA 4.212 4.212 4.073 0.139 RESID 213 (S): CA 60.840 60.840 60.922 -0.083 RESID 213 (S): CB 62.714 62.714 62.975 -0.261 RESID 213 (S): H 8.687 8.687 8.663 0.024 RESID 214 (D): N 120.899 120.899 121.086 -0.187 RESID 214 (D): HA 4.825 4.825 4.824 0.001 RESID 214 (D): CA 54.211 54.211 53.908 0.302 RESID 214 (D): CB 41.558 41.558 41.495 0.062 RESID 214 (D): H 8.193 8.193 8.171 0.022 RESID 215 (G): N 108.300 108.300 108.645 -0.345 RESID 215 (G): CA 45.397 45.397 45.844 -0.447 RESID 215 (G): H 8.234 8.234 8.141 0.093 RESID 216 (M): N 120.002 120.002 117.709 2.293 RESID 216 (M): HA 4.972 4.972 4.703 0.269 RESID 216 (M): CA 53.151 53.151 53.756 -0.605 RESID 216 (M): CB 32.311 32.311 36.529 -4.218 RESID 216 (M): H 8.376 8.376 7.355 1.021 RESID 217 (D): N 127.300 127.300 121.403 5.897 RESID 217 (D): HA 4.966 4.966 4.788 0.178 RESID 217 (D): CA 55.569 55.569 54.958 0.611 RESID 217 (D): H 9.368 9.368 8.481 0.887 RESID 218 (E): N 114.400 114.400 123.896 -9.496 RESID 218 (E): HA 4.156 4.156 4.607 -0.451 RESID 218 (E): CA 55.850 55.850 55.747 0.103 RESID 218 (E): H 8.583 8.583 8.613 -0.030 RESID 219 (Q): N 115.500 115.500 116.991 -1.491 RESID 219 (Q): HA 4.311 4.311 4.598 -0.287 RESID 219 (Q): CA 55.346 55.346 55.214 0.132 RESID 219 (Q): H 7.158 7.158 7.956 -0.798 RESID 220 (C): N 122.600 122.600 118.118 4.482 RESID 220 (C): HA 4.077 4.077 5.390 -1.313 RESID 220 (C): CA 57.529 57.529 56.113 1.416 RESID 220 (C): CB 31.972 31.972 30.282 1.690 RESID 220 (C): H 8.248 8.248 8.681 -0.433 RESID 221 (R): N 130.363 130.363 122.133 8.230 RESID 221 (R): HA 4.067 4.067 4.482 -0.415 RESID 221 (R): CA 55.016 55.016 57.328 -2.312 RESID 221 (R): H 9.145 9.145 8.485 0.660 RESID 222 (W): N 124.200 124.200 121.174 3.026 RESID 222 (W): HA 4.436 4.436 4.655 -0.219 RESID 222 (W): CA 60.080 60.080 59.513 0.568 RESID 222 (W): CB 31.194 31.194 30.230 0.964 RESID 222 (W): H 9.689 9.689 8.240 1.449 RESID 223 (C): N 116.297 116.297 110.855 5.442 RESID 223 (C): HA 5.091 5.091 5.102 -0.011 RESID 223 (C): CA 59.102 59.102 56.392 2.710 RESID 223 (C): CB 32.338 32.338 27.211 5.127 RESID 223 (C): H 8.822 8.822 7.736 1.086 RESID 224 (A): N 123.112 123.112 123.330 -0.218 RESID 224 (A): HA 4.406 4.406 4.239 0.167 RESID 224 (A): CA 52.851 52.851 53.565 -0.714 RESID 224 (A): CB 17.720 17.720 17.392 0.328 RESID 224 (A): H 8.787 8.787 8.203 0.584 RESID 225 (E): N 118.300 118.300 119.578 -1.278 RESID 225 (E): HA 5.308 5.308 4.452 0.856 RESID 225 (E): CA 53.299 53.299 55.509 -2.210 RESID 225 (E): H 8.541 8.541 8.295 0.246 RESID 226 (G): N 111.995 111.995 109.891 2.104 RESID 226 (G): CA 44.403 44.403 44.918 -0.515 RESID 226 (G): H 9.837 9.837 8.503 1.334 RESID 227 (G): N 106.600 106.600 106.881 -0.281 RESID 227 (G): CA 44.971 44.971 43.956 1.015 RESID 227 (G): H 7.772 7.772 8.508 -0.736 RESID 228 (N): N 124.277 124.277 119.404 4.873 RESID 228 (N): HA 5.081 5.081 4.433 0.648 RESID 228 (N): CA 53.100 53.100 53.651 -0.551 RESID 228 (N): CB 38.084 38.084 38.520 -0.436 RESID 228 (N): H 8.876 8.876 8.489 0.387 RESID 229 (L): N 123.050 123.050 122.665 0.385 RESID 229 (L): HA 4.600 4.600 5.210 -0.610 RESID 229 (L): CA 54.362 54.362 53.463 0.899 RESID 229 (L): CB 43.500 43.500 45.404 -1.904 RESID 229 (L): H 8.901 8.901 8.012 0.889 RESID 230 (I): N 123.552 123.552 120.620 2.932 RESID 230 (I): HA 4.485 4.485 4.358 0.127 RESID 230 (I): CA 60.700 60.700 60.021 0.679 RESID 230 (I): CB 37.399 37.399 40.250 -2.851 RESID 230 (I): H 9.406 9.406 9.136 0.270 RESID 231 (C): N 124.637 124.637 126.482 -1.845 RESID 231 (C): HA 4.875 4.875 5.484 -0.609 RESID 231 (C): CA 58.359 58.359 57.876 0.483 RESID 231 (C): CB 29.434 29.434 29.603 -0.169 RESID 231 (C): H 8.809 8.809 8.667 0.142 RESID 232 (C): N 125.697 125.697 125.494 0.203 RESID 232 (C): HA 4.284 4.284 4.995 -0.711 RESID 232 (C): CA 61.884 61.884 58.049 3.835 RESID 232 (C): CB 31.170 31.170 29.416 1.754 RESID 232 (C): H 8.579 8.579 8.521 0.058 RESID 233 (D): N 123.600 123.600 126.282 -2.682 RESID 233 (D): HA 4.757 4.757 4.653 0.104 RESID 233 (D): CA 56.989 56.989 54.623 2.366 RESID 233 (D): CB 41.629 41.629 40.453 1.176 RESID 233 (D): H 8.577 8.577 8.383 0.194 RESID 234 (F): N 122.100 122.100 116.766 5.334 RESID 234 (F): HA 4.526 4.526 4.472 0.054 RESID 234 (F): CA 59.909 59.909 58.450 1.459 RESID 234 (F): CB 41.849 41.849 39.841 2.008 RESID 234 (F): H 10.432 10.432 7.649 2.783 RESID 235 (C): N 124.300 124.300 117.808 6.492 RESID 235 (C): HA 5.156 5.156 4.614 0.542 RESID 235 (C): CA 58.045 58.045 57.790 0.255 RESID 235 (C): CB 31.407 31.407 27.858 3.550 RESID 235 (C): H 8.476 8.476 7.829 0.647 RESID 236 (H): N 112.598 112.598 118.092 -5.494 RESID 236 (H): HA 4.983 4.983 4.109 0.874 RESID 236 (H): CA 55.398 55.398 56.779 -1.381 RESID 236 (H): CB 30.257 30.257 27.560 2.697 RESID 236 (H): H 6.699 6.699 8.078 -1.379 RESID 237 (N): N 123.600 123.600 118.278 5.322 RESID 237 (N): HA 4.801 4.801 4.965 -0.164 RESID 237 (N): CA 55.616 55.616 53.239 2.377 RESID 237 (N): H 9.097 9.097 7.844 1.253 RESID 238 (A): N 122.000 122.000 122.866 -0.866 RESID 238 (A): HA 5.409 5.409 5.514 -0.105 RESID 238 (A): CA 50.364 50.364 50.911 -0.547 RESID 238 (A): CB 25.070 25.070 21.936 3.134 RESID 238 (A): H 9.885 9.885 8.401 1.484 RESID 239 (F): N 116.707 116.707 121.231 -4.524 RESID 239 (F): HA 6.028 6.028 5.097 0.931 RESID 239 (F): CA 56.217 56.217 56.907 -0.690 RESID 239 (F): CB 44.664 44.664 44.430 0.234 RESID 239 (F): H 9.450 9.450 9.180 0.270 RESID 240 (C): N 126.682 126.682 117.437 9.245 RESID 240 (C): HA 5.622 5.622 5.315 0.307 RESID 240 (C): CA 57.342 57.342 55.667 1.675 RESID 240 (C): CB 32.257 32.257 31.620 0.637 RESID 240 (C): H 11.309 11.309 8.966 2.343 RESID 241 (K): N 117.865 117.865 123.833 -5.968 RESID 241 (K): HA 3.849 3.849 3.889 -0.040 RESID 241 (K): CA 60.070 60.070 60.527 -0.457 RESID 241 (K): CB 32.798 32.798 32.461 0.338 RESID 241 (K): H 8.230 8.230 8.304 -0.074 RESID 242 (K): N 117.949 117.949 118.220 -0.271 RESID 242 (K): HA 3.978 3.978 4.126 -0.148 RESID 242 (K): CA 60.370 60.370 59.005 1.365 RESID 242 (K): CB 32.316 32.316 32.100 0.216 RESID 242 (K): H 7.945 7.945 8.477 -0.532 RESID 243 (C): N 125.305 125.305 117.845 7.460 RESID 243 (C): HA 3.742 3.742 4.281 -0.539 RESID 243 (C): CA 64.827 64.827 62.672 2.155 RESID 243 (C): CB 28.241 28.241 27.540 0.701 RESID 243 (C): H 9.297 9.297 7.959 1.338 RESID 244 (I): N 119.687 119.687 121.450 -1.763 RESID 244 (I): HA 3.607 3.607 3.910 -0.303 RESID 244 (I): CA 65.950 65.950 65.806 0.144 RESID 244 (I): H 7.997 7.997 8.115 -0.118 RESID 245 (L): N 120.280 120.280 120.654 -0.374 RESID 245 (L): HA 3.685 3.685 4.343 -0.658 RESID 245 (L): CA 58.235 58.235 57.489 0.746 RESID 245 (L): CB 41.958 41.958 42.070 -0.112 RESID 245 (L): H 8.810 8.810 8.777 0.033 RESID 246 (R): N 116.901 116.901 117.671 -0.770 RESID 246 (R): HA 3.817 3.817 4.086 -0.269 RESID 246 (R): CA 58.980 58.980 57.986 0.994 RESID 246 (R): CB 30.600 30.600 29.962 0.638 RESID 246 (R): H 8.086 8.086 7.586 0.500 RESID 247 (N): N 111.200 111.200 115.691 -4.491 RESID 247 (N): HA 4.603 4.603 4.533 0.070 RESID 247 (N): CA 55.808 55.808 54.733 1.075 RESID 247 (N): CB 42.484 42.484 39.112 3.372 RESID 247 (N): H 7.136 7.136 8.165 -1.029 RESID 248 (L): N 118.807 118.807 117.674 1.133 RESID 248 (L): HA 4.814 4.814 4.447 0.367 RESID 248 (L): CA 55.189 55.189 55.153 0.036 RESID 248 (L): CB 43.698 43.698 43.625 0.073 RESID 248 (L): H 8.515 8.515 8.001 0.514 RESID 249 (G): N 108.000 108.000 106.519 1.481 RESID 249 (G): CA 44.628 44.628 44.546 0.082 RESID 249 (G): H 7.955 7.955 7.506 0.449 RESID 250 (R): N 117.797 117.797 120.854 -3.057 RESID 250 (R): HA 3.843 3.843 4.348 -0.505 RESID 250 (R): CA 58.682 58.682 58.544 0.138 RESID 250 (R): CB 29.860 29.860 30.254 -0.394 RESID 250 (R): H 8.559 8.559 8.710 -0.151 RESID 251 (K): N 120.900 120.900 119.268 1.632 RESID 251 (K): HA 4.156 4.156 4.012 0.144 RESID 251 (K): CA 59.156 59.156 59.716 -0.560 RESID 251 (K): CB 31.360 31.360 31.391 -0.031 RESID 251 (K): H 8.655 8.655 8.593 0.062 RESID 252 (E): N 122.000 122.000 118.945 3.055 RESID 252 (E): HA 4.351 4.351 4.073 0.278 RESID 252 (E): CA 58.582 58.582 59.391 -0.809 RESID 252 (E): CB 28.400 28.400 29.407 -1.007 RESID 252 (E): H 7.705 7.705 8.237 -0.532 RESID 253 (L): N 117.400 117.400 120.913 -3.513 RESID 253 (L): HA 3.917 3.917 3.807 0.110 RESID 253 (L): CA 57.998 57.998 58.007 -0.009 RESID 253 (L): CB 41.482 41.482 41.781 -0.299 RESID 253 (L): H 7.285 7.285 7.630 -0.345 RESID 254 (S): N 112.100 112.100 114.486 -2.386 RESID 254 (S): HA 4.107 4.107 4.062 0.045 RESID 254 (S): CA 61.603 61.603 61.790 -0.187 RESID 254 (S): CB 62.622 62.622 63.104 -0.482 RESID 254 (S): H 8.326 8.326 8.059 0.267 RESID 255 (T): N 118.151 118.151 118.955 -0.804 RESID 255 (T): HA 4.026 4.026 4.078 -0.052 RESID 255 (T): CA 66.261 66.261 66.740 -0.478 RESID 255 (T): CB 68.735 68.735 68.935 -0.200 RESID 255 (T): H 7.972 7.972 7.732 0.240 RESID 256 (I): N 120.100 120.100 122.391 -2.291 RESID 256 (I): HA 3.463 3.463 3.617 -0.154 RESID 256 (I): CA 64.774 64.774 64.682 0.092 RESID 256 (I): CB 37.741 37.741 37.519 0.222 RESID 256 (I): H 7.868 7.868 8.574 -0.706 RESID 257 (M): N 114.876 114.876 116.913 -2.037 RESID 257 (M): HA 4.211 4.211 4.124 0.087 RESID 257 (M): CA 55.691 55.691 57.669 -1.978 RESID 257 (M): CB 32.000 32.000 32.436 -0.436 RESID 257 (M): H 7.606 7.606 7.410 0.196 RESID 258 (D): N 119.976 119.976 119.572 0.404 RESID 258 (D): HA 4.538 4.538 4.820 -0.282 RESID 258 (D): CA 54.912 54.912 53.973 0.939 RESID 258 (D): CB 41.500 41.500 40.243 1.257 RESID 258 (D): H 7.444 7.444 7.548 -0.104 RESID 259 (E): N 124.388 124.388 120.256 4.132 RESID 259 (E): HA 4.287 4.287 4.419 -0.132 RESID 259 (E): CA 57.571 57.571 55.354 2.217 RESID 259 (E): CB 29.542 29.542 29.977 -0.435 RESID 259 (E): H 8.559 8.559 8.301 0.258 RESID 260 (N): N 117.201 117.201 119.761 -2.560 RESID 260 (N): HA 4.742 4.742 4.427 0.315 RESID 260 (N): CA 53.743 53.743 54.009 -0.266 RESID 260 (N): CB 38.918 38.918 37.214 1.704 RESID 260 (N): H 8.673 8.673 8.347 0.326 RESID 261 (N): N 117.900 117.900 113.674 4.226 RESID 261 (N): HA 4.985 4.985 4.310 0.675 RESID 261 (N): CA 52.302 52.302 54.665 -2.363 RESID 261 (N): CB 40.614 40.614 37.656 2.958 RESID 261 (N): H 7.956 7.956 8.756 -0.800 RESID 262 (Q): N 121.500 121.500 116.675 4.825 RESID 262 (Q): HA 4.608 4.608 4.407 0.201 RESID 262 (Q): CA 55.776 55.776 54.978 0.798 RESID 262 (Q): CB 30.558 30.558 30.002 0.556 RESID 262 (Q): H 8.493 8.493 7.937 0.556 RESID 263 (W): N 128.056 128.056 124.150 3.906 RESID 263 (W): HA 4.971 4.971 5.000 -0.029 RESID 263 (W): CA 58.097 58.097 56.825 1.272 RESID 263 (W): CB 30.493 30.493 30.041 0.452 RESID 263 (W): H 10.497 10.497 8.137 2.360 RESID 264 (Y): N 126.600 126.600 126.243 0.357 RESID 264 (Y): HA 4.402 4.402 4.192 0.210 RESID 264 (Y): CA 56.671 56.671 59.653 -2.982 RESID 264 (Y): CB 39.008 39.008 39.582 -0.574 RESID 264 (Y): H 7.545 7.545 8.342 -0.797 RESID 265 (C): N 124.622 124.622 114.112 10.510 RESID 265 (C): H 8.586 8.586 8.126 0.460 RESID 266 (Y): HA 4.192 4.192 4.863 -0.671 RESID 266 (Y): CA 57.715 57.715 56.849 0.866 RESID 266 (Y): CB 37.920 37.920 36.645 1.275 RESID 267 (I): N 119.504 119.504 119.792 -0.288 RESID 267 (I): HA 3.950 3.950 4.719 -0.769 RESID 267 (I): CA 61.249 61.249 60.986 0.263 RESID 267 (I): CB 35.533 35.533 38.615 -3.082 RESID 267 (I): H 9.160 9.160 7.487 1.673 RESID 268 (C): N 124.100 124.100 118.337 5.763 RESID 268 (C): HA 3.814 3.814 4.143 -0.329 RESID 268 (C): CA 65.300 65.300 61.548 3.752 RESID 268 (C): CB 29.721 29.721 26.976 2.745 RESID 268 (C): H 7.818 7.818 8.149 -0.331 RESID 269 (H): N 117.127 117.127 111.675 5.452 RESID 269 (H): HA 5.129 5.129 4.757 0.372 RESID 269 (H): CA 52.161 52.161 53.019 -0.858 RESID 269 (H): CB 31.192 31.192 29.111 2.081 RESID 269 (H): H 8.953 8.953 7.824 1.129 RESID 270 (P): HA 4.942 4.942 4.524 0.418 RESID 270 (P): CA 63.308 63.308 63.536 -0.228 RESID 270 (P): CB 32.642 32.642 31.583 1.059 RESID 271 (E): N 123.504 123.504 123.503 0.001 RESID 271 (E): HA 4.020 4.020 4.442 -0.422 RESID 271 (E): CA 61.869 61.869 58.086 3.783 RESID 271 (E): CB 27.051 27.051 29.196 -2.145 RESID 271 (E): H 8.402 8.402 8.140 0.262 RESID 272 (P): HA 4.542 4.542 4.527 0.015 RESID 272 (P): CA 65.359 65.359 63.541 1.818 RESID 272 (P): CB 32.142 32.142 31.367 0.775 RESID 273 (L): N 112.296 112.296 113.951 -1.655 RESID 273 (L): HA 4.474 4.474 4.925 -0.451 RESID 273 (L): CB 41.542 41.542 41.459 0.083 RESID 273 (L): H 8.090 8.090 7.403 0.687 RESID 274 (L): N 121.388 121.388 123.736 -2.348 RESID 274 (L): HA 4.027 4.027 3.936 0.091 RESID 274 (L): CA 59.301 59.301 59.844 -0.543 RESID 274 (L): CB 42.100 42.100 41.157 0.943 RESID 274 (L): H 7.823 7.823 8.549 -0.726 RESID 275 (D): N 118.600 118.600 118.441 0.159 RESID 275 (D): HA 4.541 4.541 4.357 0.184 RESID 275 (D): CA 57.703 57.703 57.809 -0.105 RESID 275 (D): CB 39.443 39.443 40.187 -0.744 RESID 275 (D): H 8.694 8.694 8.694 -0.000 RESID 276 (L): N 123.192 123.192 120.820 2.372 RESID 276 (L): HA 4.392 4.392 3.884 0.508 RESID 276 (L): CA 57.971 57.971 57.747 0.224 RESID 276 (L): CB 42.542 42.542 42.028 0.514 RESID 276 (L): H 8.013 8.013 7.329 0.684 RESID 277 (V): N 126.898 126.898 118.655 8.243 RESID 277 (V): HA 3.855 3.855 3.601 0.254 RESID 277 (V): CA 66.663 66.663 67.002 -0.340 RESID 277 (V): CB 32.058 32.058 31.628 0.429 RESID 277 (V): H 8.781 8.781 7.795 0.986 RESID 278 (T): N 117.500 117.500 116.339 1.161 RESID 278 (T): HA 4.030 4.030 3.894 0.136 RESID 278 (T): CA 66.589 66.589 67.216 -0.627 RESID 278 (T): CB 68.410 68.410 68.555 -0.144 RESID 278 (T): H 8.722 8.722 8.479 0.243 RESID 279 (A): N 124.700 124.700 123.680 1.020 RESID 279 (A): HA 4.261 4.261 4.104 0.157 RESID 279 (A): CA 55.296 55.296 54.983 0.313 RESID 279 (A): CB 17.949 17.949 17.908 0.041 RESID 279 (A): H 8.239 8.239 7.948 0.291 RESID 280 (C): N 119.276 119.276 117.977 1.299 RESID 280 (C): HA 4.114 4.114 3.964 0.150 RESID 280 (C): CA 62.103 62.103 63.034 -0.931 RESID 280 (C): CB 26.496 26.496 27.053 -0.557 RESID 280 (C): H 8.128 8.128 7.743 0.385 RESID 281 (N): N 118.000 118.000 118.735 -0.735 RESID 281 (N): HA 4.560 4.560 4.610 -0.050 RESID 281 (N): CA 56.139 56.139 56.645 -0.506 RESID 281 (N): CB 36.965 36.965 37.736 -0.771 RESID 281 (N): H 8.725 8.725 7.987 0.738 RESID 282 (S): N 116.601 116.601 116.370 0.231 RESID 282 (S): HA 4.363 4.363 4.270 0.093 RESID 282 (S): CA 61.899 61.899 61.580 0.319 RESID 282 (S): CB 62.630 62.630 63.072 -0.442 RESID 282 (S): H 8.542 8.542 7.600 0.942 RESID 283 (V): N 123.272 123.272 121.710 1.562 RESID 283 (V): HA 3.677 3.677 3.539 0.138 RESID 283 (V): CA 66.508 66.508 66.829 -0.321 RESID 283 (V): CB 31.218 31.218 31.526 -0.308 RESID 283 (V): H 7.990 7.990 7.842 0.148 RESID 284 (F): N 118.594 118.594 119.266 -0.672 RESID 284 (F): HA 4.013 4.013 4.286 -0.273 RESID 284 (F): CA 63.500 63.500 61.210 2.290 RESID 284 (F): CB 38.996 38.996 38.326 0.670 RESID 284 (F): H 8.190 8.190 8.132 0.058 RESID 285 (E): N 120.905 120.905 120.187 0.718 RESID 285 (E): HA 4.205 4.205 4.063 0.142 RESID 285 (E): CA 59.214 59.214 59.633 -0.419 RESID 285 (E): CB 29.500 29.500 29.283 0.217 RESID 285 (E): H 8.699 8.699 8.785 -0.086 RESID 286 (N): N 117.997 117.997 118.032 -0.035 RESID 286 (N): HA 4.595 4.595 4.690 -0.095 RESID 286 (N): CA 55.615 55.615 55.972 -0.357 RESID 286 (N): CB 38.852 38.852 38.703 0.149 RESID 286 (N): H 8.082 8.082 7.833 0.249 RESID 287 (L): N 120.800 120.800 122.348 -1.548 RESID 287 (L): HA 4.117 4.117 4.373 -0.256 RESID 287 (L): CA 57.798 57.798 58.184 -0.386 RESID 287 (L): H 7.904 7.904 8.482 -0.578 RESID 288 (E): N 118.200 118.200 119.467 -1.267 RESID 288 (E): HA 4.079 4.079 3.930 0.149 RESID 288 (E): CA 58.997 58.997 60.238 -1.241 RESID 288 (E): CB 29.242 29.242 29.256 -0.014 RESID 288 (E): H 8.157 8.157 8.627 -0.470 RESID 289 (Q): N 117.400 117.400 118.779 -1.379 RESID 289 (Q): HA 4.174 4.174 4.122 0.052 RESID 289 (Q): CA 57.989 57.989 58.771 -0.782 RESID 289 (Q): CB 28.080 28.080 28.108 -0.028 RESID 289 (Q): H 7.869 7.869 7.786 0.083 RESID 290 (L): N 121.000 121.000 120.842 0.158 RESID 290 (L): HA 4.173 4.173 3.900 0.273 RESID 290 (L): CA 57.138 57.138 58.123 -0.985 RESID 290 (L): CB 42.000 42.000 41.706 0.294 RESID 290 (L): H 7.968 7.968 7.621 0.347 RESID 291 (L): N 118.900 118.900 118.211 0.689 RESID 291 (L): HA 4.241 4.241 4.028 0.213 RESID 291 (L): CA 56.360 56.360 57.402 -1.042 RESID 291 (L): CB 41.472 41.472 42.224 -0.752 RESID 291 (L): H 8.154 8.154 7.880 0.274 RESID 292 (Q): N 117.993 117.993 115.406 2.587 RESID 292 (Q): HA 4.272 4.272 4.092 0.180 RESID 292 (Q): CA 56.632 56.632 57.586 -0.954 RESID 292 (Q): CB 28.584 28.584 29.534 -0.950 RESID 292 (Q): H 7.896 7.896 7.593 0.303 RESID 293 (Q): N 118.889 118.889 119.381 -0.492 RESID 293 (Q): HA 4.269 4.269 4.346 -0.077 RESID 293 (Q): CA 56.454 56.454 55.632 0.822 RESID 293 (Q): CB 29.069 29.069 27.716 1.353 RESID 293 (Q): H 8.091 8.091 8.118 -0.027 RESID 294 (N): N 118.604 118.604 120.026 -1.422 RESID 294 (N): HA 4.759 4.759 4.918 -0.159 RESID 294 (N): CA 53.221 53.221 53.032 0.189 RESID 294 (N): CB 38.733 38.733 40.404 -1.671 RESID 294 (N): H 8.273 8.273 7.727 0.546 RESID 295 (K): N 121.685 121.685 121.491 0.194 RESID 295 (K): HA 4.360 4.360 4.429 -0.069 RESID 295 (K): CA 56.173 56.173 56.625 -0.452 RESID 295 (K): CB 32.535 32.535 31.702 0.833 RESID 295 (K): H 8.089 8.089 8.540 -0.451 N HA C CA CB H RESID 157 (M): ----- -0.334 ----- -0.801 ----- ----- RESID 158 (A): 1.765 -0.327 ----- 0.775 -1.063 0.576 RESID 159 (D): -0.057 -0.356 ----- 0.510 -1.797 -0.106 RESID 160 (K): 1.792 -0.385 ----- ----- ----- -0.087 RESID 161 (R): 1.571 -0.231 ----- ----- ----- -0.438 RESID 162 (G): 0.172 ----- ----- -0.279 ----- -0.252 RESID 163 (D): 0.556 -0.331 ----- 0.306 ----- 0.447 RESID 164 (G): -0.902 ----- ----- -0.365 ----- -0.131 RESID 165 (L): -0.418 -0.356 ----- -0.592 -0.953 0.277 RESID 166 (H): -5.460 -0.066 ----- -0.003 0.346 -0.061 RESID 167 (G): -1.949 ----- ----- 0.319 ----- 0.023 RESID 168 (I): -4.033 -0.050 ----- 0.964 -0.406 -0.202 RESID 169 (V): -1.871 0.222 ----- -0.993 1.853 0.588 RESID 170 (S): -2.104 0.357 ----- -0.438 -0.340 0.473 RESID 171 (C): 0.708 0.010 ----- -1.073 2.798 0.424 RESID 172 (T): 4.253 0.295 ----- 0.086 0.645 0.455 RESID 173 (A): 9.937 0.295 ----- 0.315 3.526 1.763 RESID 174 (C): 2.244 0.436 ----- -1.296 4.598 0.895 RESID 175 (G): 3.963 ----- ----- 0.555 ----- 0.021 RESID 176 (Q): 3.922 -0.046 ----- 1.883 -2.419 0.864 RESID 177 (Q): -1.265 0.401 ----- -0.138 -0.763 0.152 RESID 178 (V): -4.856 0.537 ----- -1.908 ----- 0.768 RESID 179 (N): -1.836 0.577 ----- -2.235 -0.994 0.658 RESID 181 (F): ----- -0.147 ----- -0.002 -1.017 ----- RESID 182 (Q): -2.983 0.293 ----- -2.026 0.785 -0.506 RESID 183 (K): -2.337 -0.420 ----- 1.623 -1.107 0.440 RESID 184 (D): -2.558 -0.022 ----- -0.952 -0.278 -0.167 RESID 185 (S): 1.018 -0.015 ----- 2.029 1.231 -0.222 RESID 186 (I): -3.128 -0.169 ----- -0.705 0.099 -0.296 RESID 187 (Y): -1.719 -0.735 ----- 1.135 2.148 1.256 RESID 188 (R): -5.004 -0.129 ----- -1.500 0.814 -0.258 RESID 189 (H): -2.021 -0.304 ----- -0.209 1.544 0.634 RESID 190 (P): ----- -0.342 ----- 0.408 0.544 ----- RESID 191 (S): -3.858 0.619 ----- -1.947 1.832 0.401 RESID 192 (L): 6.572 -0.876 ----- 1.965 1.532 1.626 RESID 193 (Q): -9.708 -0.214 ----- 0.087 -2.020 0.801 RESID 194 (V): -14.047 0.134 ----- -1.503 ----- -1.631 RESID 195 (L): 1.139 -0.330 ----- 4.394 -0.590 0.689 RESID 196 (I): 7.705 1.560 ----- 0.819 1.472 1.971 RESID 197 (C): 6.386 0.225 ----- 0.494 2.421 1.538 RESID 198 (K): -4.208 -0.210 ----- -0.665 0.253 -0.756 RESID 199 (N): 2.029 -0.077 ----- 0.816 0.211 -0.162 RESID 200 (C): 7.151 0.173 ----- 2.351 2.049 1.626 RESID 201 (F): 1.539 -0.219 ----- 1.547 0.652 0.504 RESID 202 (K): -3.050 -0.190 ----- -1.074 -0.799 0.534 RESID 203 (Y): -0.311 0.189 ----- -0.702 -0.258 0.477 RESID 204 (Y): 3.664 -1.171 ----- 2.958 0.947 1.050 RESID 205 (M): -5.012 0.222 ----- -4.670 -2.804 -0.656 RESID 206 (S): 3.756 -0.466 ----- 1.426 -1.687 -0.613 RESID 207 (D): -4.241 -0.169 ----- -0.713 0.541 -1.117 RESID 208 (D): -3.098 -0.574 ----- 0.435 -1.694 -0.047 RESID 209 (I): 4.102 -0.509 ----- 2.167 1.052 -0.337 RESID 210 (S): 6.149 -0.381 ----- 0.220 -0.787 0.289 RESID 211 (R): -4.291 0.518 ----- -1.683 3.514 -0.185 RESID 212 (D): -1.758 -0.223 ----- -1.042 -1.745 0.185 RESID 213 (S): 0.789 0.139 ----- -0.083 -0.261 0.024 RESID 214 (D): -0.187 0.001 ----- 0.302 0.062 0.022 RESID 215 (G): -0.345 ----- ----- -0.447 ----- 0.093 RESID 216 (M): 2.293 0.269 ----- -0.605 -4.218 1.021 RESID 217 (D): 5.897 0.178 ----- 0.611 ----- 0.887 RESID 218 (E): -9.496 -0.451 ----- 0.103 ----- -0.030 RESID 219 (Q): -1.491 -0.287 ----- 0.132 ----- -0.798 RESID 220 (C): 4.482 -1.313 ----- 1.416 1.690 -0.433 RESID 221 (R): 8.230 -0.415 ----- -2.312 ----- 0.660 RESID 222 (W): 3.026 -0.219 ----- 0.568 0.964 1.449 RESID 223 (C): 5.442 -0.011 ----- 2.710 5.127 1.086 RESID 224 (A): -0.218 0.167 ----- -0.714 0.328 0.584 RESID 225 (E): -1.278 0.856 ----- -2.210 ----- 0.246 RESID 226 (G): 2.104 ----- ----- -0.515 ----- 1.334 RESID 227 (G): -0.281 ----- ----- 1.015 ----- -0.736 RESID 228 (N): 4.873 0.648 ----- -0.551 -0.436 0.387 RESID 229 (L): 0.385 -0.610 ----- 0.899 -1.904 0.889 RESID 230 (I): 2.932 0.127 ----- 0.679 -2.851 0.270 RESID 231 (C): -1.845 -0.609 ----- 0.483 -0.169 0.142 RESID 232 (C): 0.203 -0.711 ----- 3.835 1.754 0.058 RESID 233 (D): -2.682 0.104 ----- 2.366 1.176 0.194 RESID 234 (F): 5.334 0.054 ----- 1.459 2.008 2.783 RESID 235 (C): 6.492 0.542 ----- 0.255 3.550 0.647 RESID 236 (H): -5.494 0.874 ----- -1.381 2.697 -1.379 RESID 237 (N): 5.322 -0.164 ----- 2.377 ----- 1.253 RESID 238 (A): -0.866 -0.105 ----- -0.547 3.134 1.484 RESID 239 (F): -4.524 0.931 ----- -0.690 0.234 0.270 RESID 240 (C): 9.245 0.307 ----- 1.675 0.637 2.343 RESID 241 (K): -5.968 -0.040 ----- -0.457 0.338 -0.074 RESID 242 (K): -0.271 -0.148 ----- 1.365 0.216 -0.532 RESID 243 (C): 7.460 -0.539 ----- 2.155 0.701 1.338 RESID 244 (I): -1.763 -0.303 ----- 0.144 ----- -0.118 RESID 245 (L): -0.374 -0.658 ----- 0.746 -0.112 0.033 RESID 246 (R): -0.770 -0.269 ----- 0.994 0.638 0.500 RESID 247 (N): -4.491 0.070 ----- 1.075 3.372 -1.029 RESID 248 (L): 1.133 0.367 ----- 0.036 0.073 0.514 RESID 249 (G): 1.481 ----- ----- 0.082 ----- 0.449 RESID 250 (R): -3.057 -0.505 ----- 0.138 -0.394 -0.151 RESID 251 (K): 1.632 0.144 ----- -0.560 -0.031 0.062 RESID 252 (E): 3.055 0.278 ----- -0.809 -1.007 -0.532 RESID 253 (L): -3.513 0.110 ----- -0.009 -0.299 -0.345 RESID 254 (S): -2.386 0.045 ----- -0.187 -0.482 0.267 RESID 255 (T): -0.804 -0.052 ----- -0.478 -0.200 0.240 RESID 256 (I): -2.291 -0.154 ----- 0.092 0.222 -0.706 RESID 257 (M): -2.037 0.087 ----- -1.978 -0.436 0.196 RESID 258 (D): 0.404 -0.282 ----- 0.939 1.257 -0.104 RESID 259 (E): 4.132 -0.132 ----- 2.217 -0.435 0.258 RESID 260 (N): -2.560 0.315 ----- -0.266 1.704 0.326 RESID 261 (N): 4.226 0.675 ----- -2.363 2.958 -0.800 RESID 262 (Q): 4.825 0.201 ----- 0.798 0.556 0.556 RESID 263 (W): 3.906 -0.029 ----- 1.272 0.452 2.360 RESID 264 (Y): 0.357 0.210 ----- -2.982 -0.574 -0.797 RESID 265 (C): 10.510 ----- ----- ----- ----- 0.460 RESID 266 (Y): ----- -0.671 ----- 0.866 1.275 ----- RESID 267 (I): -0.288 -0.769 ----- 0.263 -3.082 1.673 RESID 268 (C): 5.763 -0.329 ----- 3.752 2.745 -0.331 RESID 269 (H): 5.452 0.372 ----- -0.858 2.081 1.129 RESID 270 (P): ----- 0.418 ----- -0.228 1.059 ----- RESID 271 (E): 0.001 -0.422 ----- 3.783 -2.145 0.262 RESID 272 (P): ----- 0.015 ----- 1.818 0.775 ----- RESID 273 (L): -1.655 -0.451 ----- ----- 0.083 0.687 RESID 274 (L): -2.348 0.091 ----- -0.543 0.943 -0.726 RESID 275 (D): 0.159 0.184 ----- -0.105 -0.744 -0.000 RESID 276 (L): 2.372 0.508 ----- 0.224 0.514 0.684 RESID 277 (V): 8.243 0.254 ----- -0.340 0.429 0.986 RESID 278 (T): 1.161 0.136 ----- -0.627 -0.144 0.243 RESID 279 (A): 1.020 0.157 ----- 0.313 0.041 0.291 RESID 280 (C): 1.299 0.150 ----- -0.931 -0.557 0.385 RESID 281 (N): -0.735 -0.050 ----- -0.506 -0.771 0.738 RESID 282 (S): 0.231 0.093 ----- 0.319 -0.442 0.942 RESID 283 (V): 1.562 0.138 ----- -0.321 -0.308 0.148 RESID 284 (F): -0.672 -0.273 ----- 2.290 0.670 0.058 RESID 285 (E): 0.718 0.142 ----- -0.419 0.217 -0.086 RESID 286 (N): -0.035 -0.095 ----- -0.357 0.149 0.249 RESID 287 (L): -1.548 -0.256 ----- -0.386 ----- -0.578 RESID 288 (E): -1.267 0.149 ----- -1.241 -0.014 -0.470 RESID 289 (Q): -1.379 0.052 ----- -0.782 -0.028 0.083 RESID 290 (L): 0.158 0.273 ----- -0.985 0.294 0.347 RESID 291 (L): 0.689 0.213 ----- -1.042 -0.752 0.274 RESID 292 (Q): 2.587 0.180 ----- -0.954 -0.950 0.303 RESID 293 (Q): -0.492 -0.077 ----- 0.822 1.353 -0.027 RESID 294 (N): -1.422 -0.159 ----- 0.189 -1.671 0.546 RESID 295 (K): 0.194 -0.069 ----- -0.452 0.833 -0.451 DATA CS_STAT_INFO N RMS: 3.968 ppm Count: 132 Average Difference: -0.416 +/- 3.961 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 146 Average Difference: -0.006 +/- 0.413 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: 1.391 ppm Count: 135 Average Difference: -0.128 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 116 Average Difference: -0.329 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.790 ppm Count: 132 Average Difference: -0.293 +/- 0.737 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 156 (A): HA 4.387 4.387 4.703 -0.316 RESID 156 (A): CA 52.445 52.445 52.026 0.419 RESID 156 (A): CB 19.256 19.256 19.331 -0.075 RESID 157 (M): HA 4.476 4.476 4.643 -0.167 RESID 157 (M): CA 55.401 55.401 55.788 -0.387 RESID 158 (A): N 124.828 124.828 123.777 1.051 RESID 158 (A): HA 4.314 4.314 4.649 -0.335 RESID 158 (A): CA 52.511 52.511 51.635 0.876 RESID 158 (A): CB 19.001 19.001 20.078 -1.077 RESID 158 (A): H 8.382 8.382 7.839 0.543 RESID 159 (D): N 119.418 119.418 120.554 -1.136 RESID 159 (D): HA 4.590 4.590 4.869 -0.279 RESID 159 (D): CA 54.136 54.136 53.825 0.311 RESID 159 (D): CB 41.015 41.015 42.376 -1.361 RESID 159 (D): H 8.312 8.312 8.420 -0.108 RESID 160 (K): N 121.604 121.604 120.352 1.252 RESID 160 (K): HA 4.343 4.343 4.645 -0.302 RESID 160 (K): H 8.274 8.274 8.595 -0.321 RESID 161 (R): N 121.611 121.611 120.176 1.435 RESID 161 (R): HA 4.327 4.327 4.481 -0.154 RESID 161 (R): H 8.430 8.430 8.519 -0.089 RESID 162 (G): N 109.606 109.606 108.469 1.137 RESID 162 (G): CA 45.047 45.047 45.440 -0.393 RESID 162 (G): H 8.473 8.473 7.933 0.540 RESID 163 (D): N 120.187 120.187 119.621 0.566 RESID 163 (D): HA 4.649 4.649 4.771 -0.122 RESID 163 (D): CA 54.151 54.151 53.436 0.715 RESID 163 (D): H 8.296 8.296 7.745 0.551 RESID 164 (G): N 108.816 108.816 109.233 -0.417 RESID 164 (G): CA 45.367 45.367 45.277 0.090 RESID 164 (G): H 8.458 8.458 8.230 0.228 RESID 165 (L): N 121.195 121.195 123.653 -2.458 RESID 165 (L): HA 4.316 4.316 4.719 -0.403 RESID 165 (L): CA 55.000 55.000 54.694 0.306 RESID 165 (L): CB 41.932 41.932 40.440 1.492 RESID 165 (L): H 8.137 8.137 8.169 -0.032 RESID 166 (H): N 119.387 119.387 123.187 -3.800 RESID 166 (H): HA 4.655 4.655 4.719 -0.064 RESID 166 (H): CA 56.269 56.269 55.401 0.868 RESID 166 (H): CB 30.697 30.697 29.779 0.918 RESID 166 (H): H 8.270 8.270 8.799 -0.529 RESID 167 (G): N 109.899 109.899 111.860 -1.961 RESID 167 (G): CA 45.105 45.105 44.964 0.141 RESID 167 (G): H 8.276 8.276 8.419 -0.143 RESID 168 (I): N 119.597 119.597 123.249 -3.652 RESID 168 (I): HA 4.323 4.323 4.283 0.040 RESID 168 (I): CA 60.600 60.600 60.401 0.199 RESID 168 (I): CB 38.950 38.950 41.997 -3.047 RESID 168 (I): H 7.962 7.962 8.199 -0.237 RESID 169 (V): N 127.578 127.578 125.821 1.757 RESID 169 (V): HA 4.280 4.280 3.977 0.303 RESID 169 (V): CA 61.317 61.317 62.653 -1.336 RESID 169 (V): CB 33.402 33.402 30.620 2.782 RESID 169 (V): H 9.011 9.011 8.513 0.498 RESID 170 (S): N 118.596 118.596 120.047 -1.451 RESID 170 (S): HA 5.140 5.140 4.684 0.456 RESID 170 (S): CA 55.985 55.985 56.295 -0.310 RESID 170 (S): CB 65.261 65.261 65.698 -0.437 RESID 170 (S): H 8.242 8.242 7.764 0.478 RESID 171 (C): N 123.783 123.783 123.363 0.420 RESID 171 (C): HA 4.181 4.181 4.166 0.015 RESID 171 (C): CA 59.844 59.844 60.820 -0.976 RESID 171 (C): CB 31.373 31.373 28.500 2.873 RESID 171 (C): H 8.894 8.894 8.513 0.381 RESID 172 (T): N 121.703 121.703 117.557 4.146 RESID 172 (T): HA 4.386 4.386 4.093 0.293 RESID 172 (T): CA 64.667 64.667 64.310 0.357 RESID 172 (T): CB 69.498 69.498 68.805 0.693 RESID 172 (T): H 8.788 8.788 8.301 0.487 RESID 173 (A): N 131.364 131.364 121.220 10.144 RESID 173 (A): HA 4.496 4.496 4.166 0.330 RESID 173 (A): CA 54.025 54.025 53.405 0.620 RESID 173 (A): CB 22.182 22.182 18.394 3.788 RESID 173 (A): H 9.680 9.680 8.054 1.626 RESID 174 (C): N 115.498 115.498 115.032 0.466 RESID 174 (C): HA 4.968 4.968 4.718 0.250 RESID 174 (C): CA 58.094 58.094 58.838 -0.744 RESID 174 (C): CB 33.244 33.244 29.264 3.980 RESID 174 (C): H 8.470 8.470 7.608 0.862 RESID 175 (G): N 112.464 112.464 108.833 3.631 RESID 175 (G): CA 45.706 45.706 45.123 0.583 RESID 175 (G): H 7.884 7.884 7.982 -0.098 RESID 176 (Q): N 121.784 121.784 118.007 3.777 RESID 176 (Q): HA 4.376 4.376 4.419 -0.043 RESID 176 (Q): CA 56.291 56.291 54.346 1.945 RESID 176 (Q): CB 29.341 29.341 31.587 -2.246 RESID 176 (Q): H 8.723 8.723 7.814 0.909 RESID 177 (Q): N 122.900 122.900 124.161 -1.261 RESID 177 (Q): HA 4.530 4.530 4.233 0.297 RESID 177 (Q): CA 56.550 56.550 56.736 -0.186 RESID 177 (Q): CB 28.460 28.460 29.280 -0.820 RESID 177 (Q): H 8.721 8.721 8.576 0.145 RESID 178 (V): N 121.000 121.000 126.075 -5.075 RESID 178 (V): HA 4.524 4.524 4.030 0.494 RESID 178 (V): CA 59.877 59.877 61.329 -1.452 RESID 178 (V): H 8.689 8.689 7.976 0.713 RESID 179 (N): N 121.392 121.392 122.634 -1.242 RESID 179 (N): HA 4.876 4.876 4.376 0.500 RESID 179 (N): CA 52.149 52.149 54.372 -2.223 RESID 179 (N): CB 37.977 37.977 38.985 -1.008 RESID 179 (N): H 8.635 8.635 7.892 0.743 RESID 181 (F): HA 4.460 4.460 4.607 -0.147 RESID 181 (F): CA 56.998 56.998 56.836 0.162 RESID 181 (F): CB 38.393 38.393 39.088 -0.695 RESID 182 (Q): N 119.300 119.300 122.494 -3.194 RESID 182 (Q): HA 4.518 4.518 4.289 0.229 RESID 182 (Q): CA 54.342 54.342 56.465 -2.123 RESID 182 (Q): CB 30.350 30.350 29.665 0.685 RESID 182 (Q): H 7.494 7.494 7.898 -0.404 RESID 183 (K): N 124.516 124.516 126.029 -1.513 RESID 183 (K): HA 3.922 3.922 4.365 -0.443 RESID 183 (K): CA 58.312 58.312 56.525 1.787 RESID 183 (K): CB 32.286 32.286 33.289 -1.004 RESID 183 (K): H 8.779 8.779 8.382 0.397 RESID 184 (D): N 116.500 116.500 119.035 -2.535 RESID 184 (D): HA 4.459 4.459 4.492 -0.033 RESID 184 (D): CA 54.536 54.536 55.479 -0.943 RESID 184 (D): CB 39.971 39.971 40.535 -0.564 RESID 184 (D): H 8.556 8.556 8.700 -0.144 RESID 185 (S): N 111.505 111.505 112.039 -0.534 RESID 185 (S): HA 4.695 4.695 4.699 -0.004 RESID 185 (S): CA 59.747 59.747 57.580 2.167 RESID 185 (S): CB 65.198 65.198 63.720 1.478 RESID 185 (S): H 7.933 7.933 8.224 -0.291 RESID 186 (I): N 113.394 113.394 116.404 -3.010 RESID 186 (I): HA 4.886 4.886 4.898 -0.012 RESID 186 (I): CA 59.579 59.579 60.443 -0.864 RESID 186 (I): CB 41.812 41.812 40.309 1.503 RESID 186 (I): H 7.105 7.105 7.527 -0.422 RESID 187 (Y): N 119.098 119.098 121.593 -2.495 RESID 187 (Y): HA 4.523 4.523 5.247 -0.724 RESID 187 (Y): CA 57.260 57.260 55.697 1.563 RESID 187 (Y): CB 43.440 43.440 41.389 2.051 RESID 187 (Y): H 8.954 8.954 7.595 1.359 RESID 188 (R): N 118.502 118.502 123.405 -4.903 RESID 188 (R): HA 4.637 4.637 4.743 -0.106 RESID 188 (R): CA 54.752 54.752 56.261 -1.508 RESID 188 (R): CB 31.251 31.251 30.398 0.853 RESID 188 (R): H 8.412 8.412 8.715 -0.303 RESID 189 (H): N 126.596 126.596 128.789 -2.193 RESID 189 (H): HA 4.592 4.592 4.902 -0.310 RESID 189 (H): CA 55.721 55.721 56.160 -0.439 RESID 189 (H): CB 32.472 32.472 31.157 1.315 RESID 189 (H): H 9.813 9.813 9.129 0.684 RESID 190 (P): HA 4.298 4.298 4.555 -0.257 RESID 190 (P): CA 65.276 65.276 64.951 0.325 RESID 190 (P): CB 32.851 32.851 32.203 0.648 RESID 191 (S): N 110.003 110.003 113.855 -3.852 RESID 191 (S): HA 4.918 4.918 4.308 0.610 RESID 191 (S): CA 59.031 59.031 61.001 -1.970 RESID 191 (S): CB 65.104 65.104 63.315 1.789 RESID 191 (S): H 8.934 8.934 8.542 0.392 RESID 192 (L): N 120.959 120.959 113.775 7.184 RESID 192 (L): HA 4.129 4.129 4.923 -0.794 RESID 192 (L): CA 55.146 55.146 53.211 1.935 RESID 192 (L): CB 43.996 43.996 42.544 1.452 RESID 192 (L): H 8.649 8.649 7.058 1.591 RESID 193 (Q): N 108.600 108.600 119.506 -10.906 RESID 193 (Q): HA 3.905 3.905 4.081 -0.176 RESID 193 (Q): CA 56.814 56.814 56.669 0.145 RESID 193 (Q): CB 25.034 25.034 26.853 -1.819 RESID 193 (Q): H 8.465 8.465 7.876 0.589 RESID 194 (V): N 105.325 105.325 117.524 -12.199 RESID 194 (V): HA 4.550 4.550 4.520 0.030 RESID 194 (V): CA 58.641 58.641 59.667 -1.026 RESID 194 (V): H 6.256 6.256 7.824 -1.568 RESID 195 (L): N 123.100 123.100 122.138 0.962 RESID 195 (L): HA 4.816 4.816 4.759 0.057 RESID 195 (L): CA 58.182 58.182 54.643 3.539 RESID 195 (L): CB 43.570 43.570 42.999 0.571 RESID 195 (L): H 9.154 9.154 8.532 0.622 RESID 196 (I): N 124.396 124.396 117.253 7.143 RESID 196 (I): HA 6.352 6.352 4.798 1.554 RESID 196 (I): CA 59.230 59.230 58.273 0.957 RESID 196 (I): CB 43.270 43.270 41.820 1.450 RESID 196 (I): H 9.766 9.766 7.806 1.960 RESID 197 (C): N 121.500 121.500 115.013 6.487 RESID 197 (C): HA 5.262 5.262 5.002 0.260 RESID 197 (C): CA 56.703 56.703 56.127 0.576 RESID 197 (C): CB 33.300 33.300 30.877 2.423 RESID 197 (C): H 9.882 9.882 8.320 1.562 RESID 198 (K): N 117.995 117.995 122.450 -4.455 RESID 198 (K): HA 3.989 3.989 4.227 -0.238 RESID 198 (K): CA 59.660 59.660 60.048 -0.388 RESID 198 (K): CB 32.700 32.700 32.487 0.213 RESID 198 (K): H 8.089 8.089 8.920 -0.831 RESID 199 (N): N 119.200 119.200 117.003 2.197 RESID 199 (N): HA 4.514 4.514 4.567 -0.053 RESID 199 (N): CA 56.720 56.720 55.961 0.759 RESID 199 (N): CB 38.167 38.167 38.496 -0.329 RESID 199 (N): H 8.356 8.356 8.562 -0.206 RESID 200 (C): N 126.600 126.600 119.115 7.485 RESID 200 (C): HA 4.181 4.181 4.036 0.145 RESID 200 (C): CA 65.495 65.495 63.393 2.102 RESID 200 (C): CB 28.182 28.182 26.150 2.032 RESID 200 (C): H 9.189 9.189 7.571 1.618 RESID 201 (F): N 121.962 121.962 120.219 1.743 RESID 201 (F): HA 3.870 3.870 4.047 -0.177 RESID 201 (F): CA 62.269 62.269 60.774 1.495 RESID 201 (F): CB 39.167 39.167 38.469 0.698 RESID 201 (F): H 8.826 8.826 8.346 0.480 RESID 202 (K): N 117.400 117.400 120.396 -2.996 RESID 202 (K): HA 3.698 3.698 3.918 -0.220 RESID 202 (K): CA 58.952 58.952 60.110 -1.158 RESID 202 (K): CB 31.542 31.542 32.239 -0.697 RESID 202 (K): H 8.512 8.512 7.884 0.628 RESID 203 (Y): N 120.400 120.400 120.238 0.162 RESID 203 (Y): HA 4.414 4.414 4.190 0.224 RESID 203 (Y): CA 60.772 60.772 61.967 -1.195 RESID 203 (Y): CB 38.446 38.446 38.526 -0.080 RESID 203 (Y): H 8.133 8.133 7.579 0.554 RESID 204 (Y): N 121.783 121.783 117.790 3.993 RESID 204 (Y): HA 3.495 3.495 4.617 -1.122 RESID 204 (Y): CA 61.950 61.950 58.916 3.034 RESID 204 (Y): CB 38.492 38.492 37.565 0.928 RESID 204 (Y): H 8.765 8.765 7.463 1.302 RESID 205 (M): N 110.800 110.800 116.117 -5.317 RESID 205 (M): HA 4.349 4.349 4.131 0.218 RESID 205 (M): CA 53.505 53.505 58.146 -4.641 RESID 205 (M): CB 30.384 30.384 33.200 -2.816 RESID 205 (M): H 7.771 7.771 8.521 -0.750 RESID 206 (S): N 116.800 116.800 112.574 4.226 RESID 206 (S): HA 3.919 3.919 4.481 -0.562 RESID 206 (S): CA 61.621 61.621 59.951 1.670 RESID 206 (S): CB 62.611 62.611 64.489 -1.878 RESID 206 (S): H 7.581 7.581 8.206 -0.625 RESID 207 (D): N 117.400 117.400 121.974 -4.574 RESID 207 (D): HA 4.572 4.572 4.753 -0.181 RESID 207 (D): CA 53.099 53.099 53.485 -0.386 RESID 207 (D): CB 43.188 43.188 43.268 -0.080 RESID 207 (D): H 7.085 7.085 7.919 -0.834 RESID 208 (D): N 119.405 119.405 122.925 -3.520 RESID 208 (D): HA 4.389 4.389 4.954 -0.565 RESID 208 (D): CA 53.900 53.900 53.111 0.789 RESID 208 (D): CB 41.349 41.349 43.462 -2.113 RESID 208 (D): H 8.439 8.439 8.416 0.023 RESID 209 (I): N 124.698 124.698 122.616 2.082 RESID 209 (I): HA 4.000 4.000 4.143 -0.143 RESID 209 (I): CA 62.278 62.278 60.547 1.731 RESID 209 (I): CB 39.291 39.291 37.291 2.000 RESID 209 (I): H 8.128 8.128 8.499 -0.371 RESID 210 (S): N 126.703 126.703 123.410 3.293 RESID 210 (S): HA 4.365 4.365 4.179 0.186 RESID 210 (S): CA 57.769 57.769 61.032 -3.263 RESID 210 (S): CB 64.991 64.991 63.540 1.451 RESID 210 (S): H 8.815 8.815 8.894 -0.079 RESID 211 (R): N 116.885 116.885 117.484 -0.599 RESID 211 (R): HA 5.042 5.042 4.337 0.705 RESID 211 (R): CA 54.400 54.400 56.282 -1.882 RESID 211 (R): CB 34.284 34.284 31.605 2.679 RESID 211 (R): H 8.365 8.365 7.417 0.948 RESID 212 (D): N 121.982 121.982 117.441 4.541 RESID 212 (D): HA 4.615 4.615 4.382 0.233 RESID 212 (D): CA 52.222 52.222 57.034 -4.812 RESID 212 (D): CB 41.502 41.502 39.550 1.952 RESID 212 (D): H 8.706 8.706 8.177 0.529 RESID 213 (S): N 114.164 114.164 116.541 -2.377 RESID 213 (S): HA 4.212 4.212 4.184 0.028 RESID 213 (S): CA 60.840 60.840 60.840 -0.000 RESID 213 (S): CB 62.714 62.714 63.247 -0.533 RESID 213 (S): H 8.687 8.687 7.970 0.717 RESID 214 (D): N 120.899 120.899 119.230 1.669 RESID 214 (D): HA 4.825 4.825 4.750 0.075 RESID 214 (D): CA 54.211 54.211 53.191 1.020 RESID 214 (D): CB 41.558 41.558 40.293 1.265 RESID 214 (D): H 8.193 8.193 7.585 0.608 RESID 215 (G): N 108.300 108.300 108.609 -0.309 RESID 215 (G): CA 45.397 45.397 45.886 -0.489 RESID 215 (G): H 8.234 8.234 8.129 0.105 RESID 216 (M): N 120.002 120.002 118.307 1.695 RESID 216 (M): HA 4.972 4.972 4.732 0.240 RESID 216 (M): CA 53.151 53.151 53.958 -0.807 RESID 216 (M): CB 32.311 32.311 32.958 -0.646 RESID 216 (M): H 8.376 8.376 7.547 0.829 RESID 217 (D): N 127.300 127.300 122.884 4.416 RESID 217 (D): HA 4.966 4.966 4.583 0.383 RESID 217 (D): CA 55.569 55.569 55.550 0.019 RESID 217 (D): H 9.368 9.368 8.389 0.979 RESID 218 (E): N 114.400 114.400 123.297 -8.897 RESID 218 (E): HA 4.156 4.156 4.421 -0.265 RESID 218 (E): CA 55.850 55.850 55.413 0.437 RESID 218 (E): H 8.583 8.583 8.449 0.134 RESID 219 (Q): N 115.500 115.500 116.761 -1.261 RESID 219 (Q): HA 4.311 4.311 4.517 -0.206 RESID 219 (Q): CA 55.346 55.346 55.194 0.152 RESID 219 (Q): H 7.158 7.158 7.681 -0.523 RESID 220 (C): N 122.600 122.600 117.748 4.852 RESID 220 (C): HA 4.077 4.077 5.318 -1.241 RESID 220 (C): CA 57.529 57.529 56.504 1.025 RESID 220 (C): CB 31.972 31.972 31.018 0.954 RESID 220 (C): H 8.248 8.248 8.394 -0.146 RESID 221 (R): N 130.363 130.363 124.326 6.037 RESID 221 (R): HA 4.067 4.067 4.345 -0.278 RESID 221 (R): CA 55.016 55.016 57.737 -2.721 RESID 221 (R): H 9.145 9.145 8.465 0.680 RESID 222 (W): N 124.200 124.200 120.731 3.469 RESID 222 (W): HA 4.436 4.436 4.614 -0.178 RESID 222 (W): CA 60.080 60.080 59.372 0.708 RESID 222 (W): CB 31.194 31.194 30.455 0.739 RESID 222 (W): H 9.689 9.689 8.194 1.495 RESID 223 (C): N 116.297 116.297 110.669 5.628 RESID 223 (C): HA 5.091 5.091 5.106 -0.015 RESID 223 (C): CA 59.102 59.102 56.076 3.026 RESID 223 (C): CB 32.338 32.338 27.543 4.795 RESID 223 (C): H 8.822 8.822 7.687 1.135 RESID 224 (A): N 123.112 123.112 124.560 -1.448 RESID 224 (A): HA 4.406 4.406 4.341 0.065 RESID 224 (A): CA 52.851 52.851 53.275 -0.424 RESID 224 (A): CB 17.720 17.720 17.787 -0.067 RESID 224 (A): H 8.787 8.787 8.272 0.515 RESID 225 (E): N 118.300 118.300 120.763 -2.463 RESID 225 (E): HA 5.308 5.308 4.586 0.722 RESID 225 (E): CA 53.299 53.299 55.958 -2.659 RESID 225 (E): H 8.541 8.541 7.797 0.744 RESID 226 (G): N 111.995 111.995 109.207 2.788 RESID 226 (G): CA 44.403 44.403 44.227 0.176 RESID 226 (G): H 9.837 9.837 8.667 1.170 RESID 227 (G): N 106.600 106.600 107.513 -0.913 RESID 227 (G): CA 44.971 44.971 43.986 0.985 RESID 227 (G): H 7.772 7.772 8.403 -0.631 RESID 228 (N): N 124.277 124.277 119.759 4.518 RESID 228 (N): HA 5.081 5.081 4.453 0.628 RESID 228 (N): CA 53.100 53.100 53.849 -0.749 RESID 228 (N): CB 38.084 38.084 38.431 -0.347 RESID 228 (N): H 8.876 8.876 8.557 0.319 RESID 229 (L): N 123.050 123.050 121.641 1.409 RESID 229 (L): HA 4.600 4.600 5.287 -0.687 RESID 229 (L): CA 54.362 54.362 53.221 1.141 RESID 229 (L): CB 43.500 43.500 44.938 -1.438 RESID 229 (L): H 8.901 8.901 7.923 0.979 RESID 230 (I): N 123.552 123.552 120.644 2.908 RESID 230 (I): HA 4.485 4.485 4.337 0.148 RESID 230 (I): CA 60.700 60.700 60.048 0.652 RESID 230 (I): CB 37.399 37.399 39.793 -2.394 RESID 230 (I): H 9.406 9.406 9.061 0.345 RESID 231 (C): N 124.637 124.637 127.157 -2.520 RESID 231 (C): HA 4.875 4.875 5.447 -0.572 RESID 231 (C): CA 58.359 58.359 58.232 0.127 RESID 231 (C): CB 29.434 29.434 28.855 0.579 RESID 231 (C): H 8.809 8.809 8.627 0.182 RESID 232 (C): N 125.697 125.697 125.141 0.556 RESID 232 (C): HA 4.284 4.284 4.770 -0.486 RESID 232 (C): CA 61.884 61.884 58.228 3.656 RESID 232 (C): CB 31.170 31.170 29.571 1.599 RESID 232 (C): H 8.579 8.579 8.815 -0.236 RESID 233 (D): N 123.600 123.600 123.993 -0.393 RESID 233 (D): HA 4.757 4.757 4.626 0.131 RESID 233 (D): CA 56.989 56.989 54.388 2.601 RESID 233 (D): CB 41.629 41.629 40.034 1.595 RESID 233 (D): H 8.577 8.577 8.576 0.001 RESID 234 (F): N 122.100 122.100 116.300 5.800 RESID 234 (F): HA 4.526 4.526 4.656 -0.130 RESID 234 (F): CA 59.909 59.909 58.382 1.528 RESID 234 (F): CB 41.849 41.849 40.072 1.777 RESID 234 (F): H 10.432 10.432 7.354 3.078 RESID 235 (C): N 124.300 124.300 117.242 7.058 RESID 235 (C): HA 5.156 5.156 4.751 0.405 RESID 235 (C): CA 58.045 58.045 58.009 0.036 RESID 235 (C): CB 31.407 31.407 26.743 4.664 RESID 235 (C): H 8.476 8.476 7.928 0.548 RESID 236 (H): N 112.598 112.598 118.888 -6.290 RESID 236 (H): HA 4.983 4.983 4.210 0.773 RESID 236 (H): CA 55.398 55.398 57.224 -1.827 RESID 236 (H): CB 30.257 30.257 27.862 2.395 RESID 236 (H): H 6.699 6.699 8.032 -1.333 RESID 237 (N): N 123.600 123.600 118.099 5.501 RESID 237 (N): HA 4.801 4.801 5.125 -0.324 RESID 237 (N): CA 55.616 55.616 52.635 2.981 RESID 237 (N): H 9.097 9.097 7.884 1.213 RESID 238 (A): N 122.000 122.000 123.831 -1.831 RESID 238 (A): HA 5.409 5.409 5.474 -0.065 RESID 238 (A): CA 50.364 50.364 50.453 -0.089 RESID 238 (A): CB 25.070 25.070 22.389 2.681 RESID 238 (A): H 9.885 9.885 9.002 0.883 RESID 239 (F): N 116.707 116.707 119.958 -3.251 RESID 239 (F): HA 6.028 6.028 5.118 0.910 RESID 239 (F): CA 56.217 56.217 57.254 -1.037 RESID 239 (F): CB 44.664 44.664 44.477 0.187 RESID 239 (F): H 9.450 9.450 9.138 0.312 RESID 240 (C): N 126.682 126.682 117.430 9.252 RESID 240 (C): HA 5.622 5.622 5.321 0.301 RESID 240 (C): CA 57.342 57.342 55.654 1.688 RESID 240 (C): CB 32.257 32.257 31.421 0.836 RESID 240 (C): H 11.309 11.309 8.989 2.320 RESID 241 (K): N 117.865 117.865 124.033 -6.168 RESID 241 (K): HA 3.849 3.849 3.863 -0.014 RESID 241 (K): CA 60.070 60.070 60.784 -0.714 RESID 241 (K): CB 32.798 32.798 32.508 0.290 RESID 241 (K): H 8.230 8.230 8.177 0.053 RESID 242 (K): N 117.949 117.949 118.076 -0.127 RESID 242 (K): HA 3.978 3.978 4.100 -0.122 RESID 242 (K): CA 60.370 60.370 59.074 1.296 RESID 242 (K): CB 32.316 32.316 32.066 0.250 RESID 242 (K): H 7.945 7.945 8.417 -0.472 RESID 243 (C): N 125.305 125.305 117.639 7.666 RESID 243 (C): HA 3.742 3.742 4.276 -0.534 RESID 243 (C): CA 64.827 64.827 62.691 2.136 RESID 243 (C): CB 28.241 28.241 27.095 1.146 RESID 243 (C): H 9.297 9.297 7.796 1.501 RESID 244 (I): N 119.687 119.687 121.472 -1.785 RESID 244 (I): HA 3.607 3.607 3.889 -0.282 RESID 244 (I): CA 65.950 65.950 65.719 0.231 RESID 244 (I): H 7.997 7.997 7.997 -0.000 RESID 245 (L): N 120.280 120.280 120.792 -0.512 RESID 245 (L): HA 3.685 3.685 4.283 -0.598 RESID 245 (L): CA 58.235 58.235 57.650 0.585 RESID 245 (L): CB 41.958 41.958 41.953 0.005 RESID 245 (L): H 8.810 8.810 8.776 0.034 RESID 246 (R): N 116.901 116.901 116.423 0.478 RESID 246 (R): HA 3.817 3.817 4.067 -0.250 RESID 246 (R): CA 58.980 58.980 58.309 0.671 RESID 246 (R): CB 30.600 30.600 30.179 0.421 RESID 246 (R): H 8.086 8.086 7.617 0.469 RESID 247 (N): N 111.200 111.200 116.281 -5.081 RESID 247 (N): HA 4.603 4.603 4.492 0.111 RESID 247 (N): CA 55.808 55.808 54.761 1.047 RESID 247 (N): CB 42.484 42.484 38.971 3.513 RESID 247 (N): H 7.136 7.136 8.122 -0.986 RESID 248 (L): N 118.807 118.807 117.403 1.404 RESID 248 (L): HA 4.814 4.814 4.421 0.393 RESID 248 (L): CA 55.189 55.189 55.174 0.015 RESID 248 (L): CB 43.698 43.698 43.629 0.069 RESID 248 (L): H 8.515 8.515 7.959 0.556 RESID 249 (G): N 108.000 108.000 106.367 1.633 RESID 249 (G): CA 44.628 44.628 44.523 0.105 RESID 249 (G): H 7.955 7.955 7.520 0.435 RESID 250 (R): N 117.797 117.797 120.802 -3.005 RESID 250 (R): HA 3.843 3.843 4.285 -0.442 RESID 250 (R): CA 58.682 58.682 58.388 0.294 RESID 250 (R): CB 29.860 29.860 30.323 -0.463 RESID 250 (R): H 8.559 8.559 8.715 -0.156 RESID 251 (K): N 120.900 120.900 119.428 1.472 RESID 251 (K): HA 4.156 4.156 4.046 0.110 RESID 251 (K): CA 59.156 59.156 59.631 -0.475 RESID 251 (K): CB 31.360 31.360 31.745 -0.385 RESID 251 (K): H 8.655 8.655 8.449 0.206 RESID 252 (E): N 122.000 122.000 118.825 3.175 RESID 252 (E): HA 4.351 4.351 4.126 0.225 RESID 252 (E): CA 58.582 58.582 59.173 -0.591 RESID 252 (E): CB 28.400 28.400 29.360 -0.960 RESID 252 (E): H 7.705 7.705 8.250 -0.545 RESID 253 (L): N 117.400 117.400 121.371 -3.971 RESID 253 (L): HA 3.917 3.917 3.816 0.101 RESID 253 (L): CA 57.998 57.998 58.072 -0.074 RESID 253 (L): CB 41.482 41.482 41.833 -0.351 RESID 253 (L): H 7.285 7.285 7.535 -0.250 RESID 254 (S): N 112.100 112.100 114.452 -2.352 RESID 254 (S): HA 4.107 4.107 4.153 -0.046 RESID 254 (S): CA 61.603 61.603 62.165 -0.562 RESID 254 (S): CB 62.622 62.622 63.035 -0.413 RESID 254 (S): H 8.326 8.326 7.803 0.523 RESID 255 (T): N 118.151 118.151 118.392 -0.241 RESID 255 (T): HA 4.026 4.026 4.061 -0.035 RESID 255 (T): CA 66.261 66.261 66.225 0.036 RESID 255 (T): CB 68.735 68.735 68.610 0.125 RESID 255 (T): H 7.972 7.972 7.660 0.312 RESID 256 (I): N 120.100 120.100 121.637 -1.537 RESID 256 (I): HA 3.463 3.463 3.594 -0.131 RESID 256 (I): CA 64.774 64.774 64.583 0.191 RESID 256 (I): CB 37.741 37.741 37.381 0.360 RESID 256 (I): H 7.868 7.868 8.408 -0.540 RESID 257 (M): N 114.876 114.876 117.616 -2.740 RESID 257 (M): HA 4.211 4.211 4.081 0.130 RESID 257 (M): CA 55.691 55.691 58.232 -2.541 RESID 257 (M): CB 32.000 32.000 32.846 -0.846 RESID 257 (M): H 7.606 7.606 7.266 0.340 RESID 258 (D): N 119.976 119.976 119.271 0.705 RESID 258 (D): HA 4.538 4.538 4.804 -0.266 RESID 258 (D): CA 54.912 54.912 53.958 0.954 RESID 258 (D): CB 41.500 41.500 40.253 1.247 RESID 258 (D): H 7.444 7.444 7.669 -0.225 RESID 259 (E): N 124.388 124.388 120.562 3.826 RESID 259 (E): HA 4.287 4.287 4.570 -0.283 RESID 259 (E): CA 57.571 57.571 55.386 2.185 RESID 259 (E): CB 29.542 29.542 29.902 -0.360 RESID 259 (E): H 8.559 8.559 8.145 0.414 RESID 260 (N): N 117.201 117.201 116.563 0.638 RESID 260 (N): HA 4.742 4.742 4.411 0.331 RESID 260 (N): CA 53.743 53.743 53.959 -0.216 RESID 260 (N): CB 38.918 38.918 37.392 1.526 RESID 260 (N): H 8.673 8.673 8.529 0.144 RESID 261 (N): N 117.900 117.900 113.222 4.678 RESID 261 (N): HA 4.985 4.985 4.308 0.677 RESID 261 (N): CA 52.302 52.302 54.672 -2.370 RESID 261 (N): CB 40.614 40.614 37.945 2.669 RESID 261 (N): H 7.956 7.956 8.686 -0.730 RESID 262 (Q): N 121.500 121.500 115.225 6.275 RESID 262 (Q): HA 4.608 4.608 3.993 0.615 RESID 262 (Q): CA 55.776 55.776 55.002 0.774 RESID 262 (Q): CB 30.558 30.558 29.776 0.782 RESID 262 (Q): H 8.493 8.493 7.563 0.930 RESID 263 (W): N 128.056 128.056 123.065 4.991 RESID 263 (W): HA 4.971 4.971 4.670 0.301 RESID 263 (W): CA 58.097 58.097 57.576 0.521 RESID 263 (W): CB 30.493 30.493 29.541 0.952 RESID 263 (W): H 10.497 10.497 8.098 2.399 RESID 264 (Y): N 126.600 126.600 126.086 0.514 RESID 264 (Y): HA 4.402 4.402 4.198 0.204 RESID 264 (Y): CA 56.671 56.671 59.826 -3.155 RESID 264 (Y): CB 39.008 39.008 39.683 -0.675 RESID 264 (Y): H 7.545 7.545 8.053 -0.508 RESID 265 (C): N 124.622 124.622 114.231 10.391 RESID 265 (C): H 8.586 8.586 8.364 0.222 RESID 266 (Y): HA 4.192 4.192 4.798 -0.606 RESID 266 (Y): CA 57.715 57.715 56.710 1.005 RESID 266 (Y): CB 37.920 37.920 36.642 1.278 RESID 267 (I): N 119.504 119.504 119.593 -0.089 RESID 267 (I): HA 3.950 3.950 4.524 -0.574 RESID 267 (I): CA 61.249 61.249 60.973 0.276 RESID 267 (I): CB 35.533 35.533 38.549 -3.016 RESID 267 (I): H 9.160 9.160 7.477 1.683 RESID 268 (C): N 124.100 124.100 118.380 5.720 RESID 268 (C): HA 3.814 3.814 4.173 -0.359 RESID 268 (C): CA 65.300 65.300 61.685 3.615 RESID 268 (C): CB 29.721 29.721 27.096 2.625 RESID 268 (C): H 7.818 7.818 8.241 -0.423 RESID 269 (H): N 117.127 117.127 111.169 5.958 RESID 269 (H): HA 5.129 5.129 4.663 0.466 RESID 269 (H): CA 52.161 52.161 53.045 -0.884 RESID 269 (H): CB 31.192 31.192 28.797 2.395 RESID 269 (H): H 8.953 8.953 7.804 1.149 RESID 270 (P): HA 4.942 4.942 4.438 0.504 RESID 270 (P): CA 63.308 63.308 63.483 -0.175 RESID 270 (P): CB 32.642 32.642 31.516 1.126 RESID 271 (E): N 123.504 123.504 122.697 0.807 RESID 271 (E): HA 4.020 4.020 4.356 -0.336 RESID 271 (E): CA 61.869 61.869 58.120 3.749 RESID 271 (E): CB 27.051 27.051 28.818 -1.767 RESID 271 (E): H 8.402 8.402 8.161 0.241 RESID 272 (P): HA 4.542 4.542 4.550 -0.008 RESID 272 (P): CA 65.359 65.359 63.742 1.617 RESID 272 (P): CB 32.142 32.142 31.415 0.727 RESID 273 (L): N 112.296 112.296 114.377 -2.081 RESID 273 (L): HA 4.474 4.474 4.905 -0.431 RESID 273 (L): CB 41.542 41.542 41.350 0.192 RESID 273 (L): H 8.090 8.090 7.456 0.634 RESID 274 (L): N 121.388 121.388 122.870 -1.482 RESID 274 (L): HA 4.027 4.027 3.917 0.110 RESID 274 (L): CA 59.301 59.301 59.420 -0.119 RESID 274 (L): CB 42.100 42.100 41.836 0.264 RESID 274 (L): H 7.823 7.823 7.917 -0.094 RESID 275 (D): N 118.600 118.600 118.253 0.347 RESID 275 (D): HA 4.541 4.541 4.323 0.218 RESID 275 (D): CA 57.703 57.703 57.484 0.218 RESID 275 (D): CB 39.443 39.443 40.757 -1.314 RESID 275 (D): H 8.694 8.694 8.408 0.286 RESID 276 (L): N 123.192 123.192 120.057 3.135 RESID 276 (L): HA 4.392 4.392 3.994 0.398 RESID 276 (L): CA 57.971 57.971 58.042 -0.071 RESID 276 (L): CB 42.542 42.542 42.071 0.471 RESID 276 (L): H 8.013 8.013 7.373 0.640 RESID 277 (V): N 126.898 126.898 118.487 8.411 RESID 277 (V): HA 3.855 3.855 3.589 0.266 RESID 277 (V): CA 66.663 66.663 67.367 -0.704 RESID 277 (V): CB 32.058 32.058 31.525 0.533 RESID 277 (V): H 8.781 8.781 7.826 0.955 RESID 278 (T): N 117.500 117.500 116.317 1.183 RESID 278 (T): HA 4.030 4.030 3.864 0.166 RESID 278 (T): CA 66.589 66.589 67.076 -0.487 RESID 278 (T): CB 68.410 68.410 68.495 -0.084 RESID 278 (T): H 8.722 8.722 8.090 0.632 RESID 279 (A): N 124.700 124.700 124.006 0.694 RESID 279 (A): HA 4.261 4.261 4.087 0.174 RESID 279 (A): CA 55.296 55.296 55.001 0.295 RESID 279 (A): CB 17.949 17.949 17.997 -0.048 RESID 279 (A): H 8.239 8.239 7.900 0.339 RESID 280 (C): N 119.276 119.276 117.457 1.819 RESID 280 (C): HA 4.114 4.114 3.874 0.240 RESID 280 (C): CA 62.103 62.103 64.040 -1.937 RESID 280 (C): CB 26.496 26.496 27.883 -1.387 RESID 280 (C): H 8.128 8.128 7.787 0.341 RESID 281 (N): N 118.000 118.000 117.937 0.063 RESID 281 (N): HA 4.560 4.560 4.547 0.013 RESID 281 (N): CA 56.139 56.139 56.453 -0.314 RESID 281 (N): CB 36.965 36.965 37.894 -0.929 RESID 281 (N): H 8.725 8.725 7.975 0.750 RESID 282 (S): N 116.601 116.601 116.512 0.089 RESID 282 (S): HA 4.363 4.363 4.165 0.198 RESID 282 (S): CA 61.899 61.899 61.429 0.470 RESID 282 (S): CB 62.630 62.630 62.914 -0.284 RESID 282 (S): H 8.542 8.542 7.641 0.901 RESID 283 (V): N 123.272 123.272 121.747 1.525 RESID 283 (V): HA 3.677 3.677 3.624 0.053 RESID 283 (V): CA 66.508 66.508 65.979 0.529 RESID 283 (V): CB 31.218 31.218 31.068 0.150 RESID 283 (V): H 7.990 7.990 7.925 0.065 RESID 284 (F): N 118.594 118.594 119.444 -0.850 RESID 284 (F): HA 4.013 4.013 4.241 -0.228 RESID 284 (F): CA 63.500 63.500 61.375 2.125 RESID 284 (F): CB 38.996 38.996 38.250 0.746 RESID 284 (F): H 8.190 8.190 8.081 0.109 RESID 285 (E): N 120.905 120.905 120.560 0.345 RESID 285 (E): HA 4.205 4.205 4.132 0.073 RESID 285 (E): CA 59.214 59.214 59.233 -0.020 RESID 285 (E): CB 29.500 29.500 29.333 0.167 RESID 285 (E): H 8.699 8.699 8.780 -0.081 RESID 286 (N): N 117.997 117.997 118.380 -0.383 RESID 286 (N): HA 4.595 4.595 4.712 -0.117 RESID 286 (N): CA 55.615 55.615 56.232 -0.617 RESID 286 (N): CB 38.852 38.852 38.606 0.246 RESID 286 (N): H 8.082 8.082 7.872 0.210 RESID 287 (L): N 120.800 120.800 122.608 -1.808 RESID 287 (L): HA 4.117 4.117 4.311 -0.194 RESID 287 (L): CA 57.798 57.798 58.471 -0.673 RESID 287 (L): H 7.904 7.904 8.509 -0.605 RESID 288 (E): N 118.200 118.200 119.290 -1.090 RESID 288 (E): HA 4.079 4.079 3.901 0.178 RESID 288 (E): CA 58.997 58.997 59.925 -0.928 RESID 288 (E): CB 29.242 29.242 29.627 -0.385 RESID 288 (E): H 8.157 8.157 8.744 -0.587 RESID 289 (Q): N 117.400 117.400 119.149 -1.749 RESID 289 (Q): HA 4.174 4.174 4.086 0.088 RESID 289 (Q): CA 57.989 57.989 58.660 -0.671 RESID 289 (Q): CB 28.080 28.080 28.806 -0.726 RESID 289 (Q): H 7.869 7.869 7.550 0.319 RESID 290 (L): N 121.000 121.000 120.390 0.610 RESID 290 (L): HA 4.173 4.173 3.837 0.336 RESID 290 (L): CA 57.138 57.138 57.747 -0.609 RESID 290 (L): CB 42.000 42.000 41.529 0.471 RESID 290 (L): H 7.968 7.968 7.698 0.270 RESID 291 (L): N 118.900 118.900 117.585 1.315 RESID 291 (L): HA 4.241 4.241 4.037 0.204 RESID 291 (L): CA 56.360 56.360 57.376 -1.016 RESID 291 (L): CB 41.472 41.472 42.247 -0.775 RESID 291 (L): H 8.154 8.154 7.640 0.514 RESID 292 (Q): N 117.993 117.993 116.507 1.486 RESID 292 (Q): HA 4.272 4.272 4.282 -0.010 RESID 292 (Q): CA 56.632 56.632 57.489 -0.857 RESID 292 (Q): CB 28.584 28.584 29.612 -1.028 RESID 292 (Q): H 7.896 7.896 7.590 0.306 RESID 293 (Q): N 118.889 118.889 119.660 -0.771 RESID 293 (Q): HA 4.269 4.269 4.392 -0.123 RESID 293 (Q): CA 56.454 56.454 55.184 1.270 RESID 293 (Q): CB 29.069 29.069 28.598 0.471 RESID 293 (Q): H 8.091 8.091 8.362 -0.271 RESID 294 (N): N 118.604 118.604 121.998 -3.394 RESID 294 (N): HA 4.759 4.759 4.793 -0.034 RESID 294 (N): CA 53.221 53.221 52.615 0.606 RESID 294 (N): CB 38.733 38.733 40.355 -1.621 RESID 294 (N): H 8.273 8.273 8.387 -0.114 RESID 295 (K): N 121.685 121.685 120.326 1.359 RESID 295 (K): HA 4.360 4.360 4.623 -0.263 RESID 295 (K): CA 56.173 56.173 55.867 0.305 RESID 295 (K): CB 32.535 32.535 34.221 -1.686 RESID 295 (K): H 8.089 8.089 8.540 -0.451 N HA C CA CB H RESID 157 (M): ----- -0.167 ----- -0.387 ----- ----- RESID 158 (A): 1.051 -0.335 ----- 0.876 -1.077 0.543 RESID 159 (D): -1.136 -0.279 ----- 0.311 -1.361 -0.108 RESID 160 (K): 1.252 -0.302 ----- ----- ----- -0.321 RESID 161 (R): 1.435 -0.154 ----- ----- ----- -0.089 RESID 162 (G): 1.137 ----- ----- -0.393 ----- 0.540 RESID 163 (D): 0.566 -0.122 ----- 0.715 ----- 0.551 RESID 164 (G): -0.417 ----- ----- 0.090 ----- 0.228 RESID 165 (L): -2.458 -0.403 ----- 0.306 1.492 -0.032 RESID 166 (H): -3.800 -0.064 ----- 0.868 0.918 -0.529 RESID 167 (G): -1.961 ----- ----- 0.141 ----- -0.143 RESID 168 (I): -3.652 0.040 ----- 0.199 -3.047 -0.237 RESID 169 (V): 1.757 0.303 ----- -1.336 2.782 0.498 RESID 170 (S): -1.451 0.456 ----- -0.310 -0.437 0.478 RESID 171 (C): 0.420 0.015 ----- -0.976 2.873 0.381 RESID 172 (T): 4.146 0.293 ----- 0.357 0.693 0.487 RESID 173 (A): 10.144 0.330 ----- 0.620 3.788 1.626 RESID 174 (C): 0.466 0.250 ----- -0.744 3.980 0.862 RESID 175 (G): 3.631 ----- ----- 0.583 ----- -0.098 RESID 176 (Q): 3.777 -0.043 ----- 1.945 -2.246 0.909 RESID 177 (Q): -1.261 0.297 ----- -0.186 -0.820 0.145 RESID 178 (V): -5.075 0.494 ----- -1.452 ----- 0.713 RESID 179 (N): -1.242 0.500 ----- -2.223 -1.008 0.743 RESID 181 (F): ----- -0.147 ----- 0.162 -0.695 ----- RESID 182 (Q): -3.194 0.229 ----- -2.123 0.685 -0.404 RESID 183 (K): -1.513 -0.443 ----- 1.787 -1.004 0.397 RESID 184 (D): -2.535 -0.033 ----- -0.943 -0.564 -0.144 RESID 185 (S): -0.534 -0.004 ----- 2.167 1.478 -0.291 RESID 186 (I): -3.010 -0.012 ----- -0.864 1.503 -0.422 RESID 187 (Y): -2.495 -0.724 ----- 1.563 2.051 1.359 RESID 188 (R): -4.903 -0.106 ----- -1.508 0.853 -0.303 RESID 189 (H): -2.193 -0.310 ----- -0.439 1.315 0.684 RESID 190 (P): ----- -0.257 ----- 0.325 0.648 ----- RESID 191 (S): -3.852 0.610 ----- -1.970 1.789 0.392 RESID 192 (L): 7.184 -0.794 ----- 1.935 1.452 1.591 RESID 193 (Q): -10.906 -0.176 ----- 0.145 -1.819 0.589 RESID 194 (V): -12.199 0.030 ----- -1.026 ----- -1.568 RESID 195 (L): 0.962 0.057 ----- 3.539 0.571 0.622 RESID 196 (I): 7.143 1.554 ----- 0.957 1.450 1.960 RESID 197 (C): 6.487 0.260 ----- 0.576 2.423 1.562 RESID 198 (K): -4.455 -0.238 ----- -0.388 0.213 -0.831 RESID 199 (N): 2.197 -0.053 ----- 0.759 -0.329 -0.206 RESID 200 (C): 7.485 0.145 ----- 2.102 2.032 1.618 RESID 201 (F): 1.743 -0.177 ----- 1.495 0.698 0.480 RESID 202 (K): -2.996 -0.220 ----- -1.158 -0.697 0.628 RESID 203 (Y): 0.162 0.224 ----- -1.195 -0.080 0.554 RESID 204 (Y): 3.993 -1.122 ----- 3.034 0.928 1.302 RESID 205 (M): -5.317 0.218 ----- -4.641 -2.816 -0.750 RESID 206 (S): 4.226 -0.562 ----- 1.670 -1.878 -0.625 RESID 207 (D): -4.574 -0.181 ----- -0.386 -0.080 -0.834 RESID 208 (D): -3.520 -0.565 ----- 0.789 -2.113 0.023 RESID 209 (I): 2.082 -0.143 ----- 1.731 2.000 -0.371 RESID 210 (S): 3.293 0.186 ----- -3.263 1.451 -0.079 RESID 211 (R): -0.599 0.705 ----- -1.882 2.679 0.948 RESID 212 (D): 4.541 0.233 ----- -4.812 1.952 0.529 RESID 213 (S): -2.377 0.028 ----- -0.000 -0.533 0.717 RESID 214 (D): 1.669 0.075 ----- 1.020 1.265 0.608 RESID 215 (G): -0.309 ----- ----- -0.489 ----- 0.105 RESID 216 (M): 1.695 0.240 ----- -0.807 -0.646 0.829 RESID 217 (D): 4.416 0.383 ----- 0.019 ----- 0.979 RESID 218 (E): -8.897 -0.265 ----- 0.437 ----- 0.134 RESID 219 (Q): -1.261 -0.206 ----- 0.152 ----- -0.523 RESID 220 (C): 4.852 -1.241 ----- 1.025 0.954 -0.146 RESID 221 (R): 6.037 -0.278 ----- -2.721 ----- 0.680 RESID 222 (W): 3.469 -0.178 ----- 0.708 0.739 1.495 RESID 223 (C): 5.628 -0.015 ----- 3.026 4.795 1.135 RESID 224 (A): -1.448 0.065 ----- -0.424 -0.067 0.515 RESID 225 (E): -2.463 0.722 ----- -2.659 ----- 0.744 RESID 226 (G): 2.788 ----- ----- 0.176 ----- 1.170 RESID 227 (G): -0.913 ----- ----- 0.985 ----- -0.631 RESID 228 (N): 4.518 0.628 ----- -0.749 -0.347 0.319 RESID 229 (L): 1.409 -0.687 ----- 1.141 -1.438 0.979 RESID 230 (I): 2.908 0.148 ----- 0.652 -2.394 0.345 RESID 231 (C): -2.520 -0.572 ----- 0.127 0.579 0.182 RESID 232 (C): 0.556 -0.486 ----- 3.656 1.599 -0.236 RESID 233 (D): -0.393 0.131 ----- 2.601 1.595 0.001 RESID 234 (F): 5.800 -0.130 ----- 1.528 1.777 3.078 RESID 235 (C): 7.058 0.405 ----- 0.036 4.664 0.548 RESID 236 (H): -6.290 0.773 ----- -1.827 2.395 -1.333 RESID 237 (N): 5.501 -0.324 ----- 2.981 ----- 1.213 RESID 238 (A): -1.831 -0.065 ----- -0.089 2.681 0.883 RESID 239 (F): -3.251 0.910 ----- -1.037 0.187 0.312 RESID 240 (C): 9.252 0.301 ----- 1.688 0.836 2.320 RESID 241 (K): -6.168 -0.014 ----- -0.714 0.290 0.053 RESID 242 (K): -0.127 -0.122 ----- 1.296 0.250 -0.472 RESID 243 (C): 7.666 -0.534 ----- 2.136 1.146 1.501 RESID 244 (I): -1.785 -0.282 ----- 0.231 ----- -0.000 RESID 245 (L): -0.512 -0.598 ----- 0.585 0.005 0.034 RESID 246 (R): 0.478 -0.250 ----- 0.671 0.421 0.469 RESID 247 (N): -5.081 0.111 ----- 1.047 3.513 -0.986 RESID 248 (L): 1.404 0.393 ----- 0.015 0.069 0.556 RESID 249 (G): 1.633 ----- ----- 0.105 ----- 0.435 RESID 250 (R): -3.005 -0.442 ----- 0.294 -0.463 -0.156 RESID 251 (K): 1.472 0.110 ----- -0.475 -0.385 0.206 RESID 252 (E): 3.175 0.225 ----- -0.591 -0.960 -0.545 RESID 253 (L): -3.971 0.101 ----- -0.074 -0.351 -0.250 RESID 254 (S): -2.352 -0.046 ----- -0.562 -0.413 0.523 RESID 255 (T): -0.241 -0.035 ----- 0.036 0.125 0.312 RESID 256 (I): -1.537 -0.131 ----- 0.191 0.360 -0.540 RESID 257 (M): -2.740 0.130 ----- -2.541 -0.846 0.340 RESID 258 (D): 0.705 -0.266 ----- 0.954 1.247 -0.225 RESID 259 (E): 3.826 -0.283 ----- 2.185 -0.360 0.414 RESID 260 (N): 0.638 0.331 ----- -0.216 1.526 0.144 RESID 261 (N): 4.678 0.677 ----- -2.370 2.669 -0.730 RESID 262 (Q): 6.275 0.615 ----- 0.774 0.782 0.930 RESID 263 (W): 4.991 0.301 ----- 0.521 0.952 2.399 RESID 264 (Y): 0.514 0.204 ----- -3.155 -0.675 -0.508 RESID 265 (C): 10.391 ----- ----- ----- ----- 0.222 RESID 266 (Y): ----- -0.606 ----- 1.005 1.278 ----- RESID 267 (I): -0.089 -0.574 ----- 0.276 -3.016 1.683 RESID 268 (C): 5.720 -0.359 ----- 3.615 2.625 -0.423 RESID 269 (H): 5.958 0.466 ----- -0.884 2.395 1.149 RESID 270 (P): ----- 0.504 ----- -0.175 1.126 ----- RESID 271 (E): 0.807 -0.336 ----- 3.749 -1.767 0.241 RESID 272 (P): ----- -0.008 ----- 1.617 0.727 ----- RESID 273 (L): -2.081 -0.431 ----- ----- 0.192 0.634 RESID 274 (L): -1.482 0.110 ----- -0.119 0.264 -0.094 RESID 275 (D): 0.347 0.218 ----- 0.218 -1.314 0.286 RESID 276 (L): 3.135 0.398 ----- -0.071 0.471 0.640 RESID 277 (V): 8.411 0.266 ----- -0.704 0.533 0.955 RESID 278 (T): 1.183 0.166 ----- -0.487 -0.084 0.632 RESID 279 (A): 0.694 0.174 ----- 0.295 -0.048 0.339 RESID 280 (C): 1.819 0.240 ----- -1.937 -1.387 0.341 RESID 281 (N): 0.063 0.013 ----- -0.314 -0.929 0.750 RESID 282 (S): 0.089 0.198 ----- 0.470 -0.284 0.901 RESID 283 (V): 1.525 0.053 ----- 0.529 0.150 0.065 RESID 284 (F): -0.850 -0.228 ----- 2.125 0.746 0.109 RESID 285 (E): 0.345 0.073 ----- -0.020 0.167 -0.081 RESID 286 (N): -0.383 -0.117 ----- -0.617 0.246 0.210 RESID 287 (L): -1.808 -0.194 ----- -0.673 ----- -0.605 RESID 288 (E): -1.090 0.178 ----- -0.928 -0.385 -0.587 RESID 289 (Q): -1.749 0.088 ----- -0.671 -0.726 0.319 RESID 290 (L): 0.610 0.336 ----- -0.609 0.471 0.270 RESID 291 (L): 1.315 0.204 ----- -1.016 -0.775 0.514 RESID 292 (Q): 1.486 -0.010 ----- -0.857 -1.028 0.306 RESID 293 (Q): -0.771 -0.123 ----- 1.270 0.471 -0.271 RESID 294 (N): -3.394 -0.034 ----- 0.606 -1.621 -0.114 RESID 295 (K): 1.359 -0.263 ----- 0.305 -1.686 -0.451 DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 132 Average Difference: -0.509 +/- 3.923 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 146 Average Difference: -0.028 +/- 0.392 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: 1.490 ppm Count: 135 Average Difference: -0.112 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 116 Average Difference: -0.404 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 132 Average Difference: -0.332 +/- 0.731 ppm