REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f1p_1_A DATA FIRST_RESID 236 DATA SEQUENCE FKGLDSKTFL SEHSMDMKFT YCDDRITELI GYHPEELLGR SAYEFYHALD DATA SEQUENCE SENMTKSHQN LCTKGQVVSG QYRMLAKHGG YVWLETQGTV IYNPRNLQPQ DATA SEQUENCE CIMCVNYVLS EIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 236 F HA 0.000 4.540 4.527 0.021 0.000 0.279 236 F C 0.000 175.812 175.800 0.020 0.000 0.967 236 F CA 0.000 58.011 58.000 0.018 0.000 1.383 236 F CB 0.000 39.009 39.000 0.015 0.000 1.145 237 K N 5.004 125.018 120.400 -0.643 0.000 2.316 237 K HA 0.322 4.502 4.320 -0.233 0.000 0.251 237 K C -1.363 174.842 176.600 -0.658 0.000 0.934 237 K CA -0.463 55.560 56.287 -0.441 0.000 0.802 237 K CB 2.615 34.968 32.500 -0.245 0.000 1.171 237 K HN 0.176 7.899 8.250 -0.879 0.000 0.426 238 G N 0.268 108.899 108.800 -0.281 0.000 2.606 238 G HA2 0.054 3.921 3.960 -0.156 0.000 0.252 238 G HA3 0.054 3.982 3.960 -0.054 0.000 0.252 238 G C 0.574 175.400 174.900 -0.123 0.000 1.206 238 G CA -0.955 44.055 45.100 -0.151 0.000 0.861 238 G HN 0.154 8.347 8.290 -0.161 0.000 0.561 239 L N -0.133 121.052 121.223 -0.063 0.000 2.046 239 L HA -0.348 3.958 4.340 -0.056 0.000 0.208 239 L C 2.294 179.155 176.870 -0.015 0.000 1.077 239 L CA 2.829 57.644 54.840 -0.042 0.000 0.747 239 L CB -0.145 41.899 42.059 -0.024 0.000 0.896 239 L HN 0.192 8.402 8.230 -0.033 0.000 0.432 240 D N -1.774 118.624 120.400 -0.004 0.000 2.149 240 D HA -0.227 4.427 4.640 0.023 0.000 0.198 240 D C 1.789 178.107 176.300 0.029 0.000 0.990 240 D CA 3.341 57.351 54.000 0.017 0.000 0.839 240 D CB -0.079 40.733 40.800 0.019 0.000 0.948 240 D HN 0.327 8.694 8.370 -0.005 0.000 0.460 241 S N -2.014 113.691 115.700 0.008 0.000 2.481 241 S HA -0.153 4.335 4.470 0.029 0.000 0.231 241 S C 0.808 175.431 174.600 0.038 0.000 0.996 241 S CA 2.086 60.294 58.200 0.014 0.000 0.942 241 S CB -0.057 63.134 63.200 -0.016 0.000 0.768 241 S HN -0.558 7.728 8.310 -0.012 0.018 0.520 242 K N 0.029 120.453 120.400 0.039 0.000 2.397 242 K HA 0.157 4.530 4.320 0.088 0.000 0.202 242 K C -1.291 175.401 176.600 0.152 0.000 1.022 242 K CA -0.539 55.795 56.287 0.079 0.000 1.141 242 K CB 0.817 33.335 32.500 0.031 0.000 0.857 242 K HN -0.634 7.476 8.250 0.019 0.151 0.514 243 T N 1.314 115.959 114.554 0.153 0.000 2.885 243 T HA 0.780 5.414 4.350 0.148 -0.195 0.285 243 T C -1.619 173.232 174.700 0.252 0.000 1.019 243 T CA -0.610 61.585 62.100 0.159 0.000 1.010 243 T CB 2.640 71.567 68.868 0.098 0.000 1.022 243 T HN -0.894 7.365 8.240 0.125 0.055 0.466 244 F N 0.000 120.008 119.950 0.096 0.000 2.591 244 F HA 0.475 5.176 4.527 0.076 -0.128 0.309 244 F C -2.822 173.049 175.800 0.119 0.000 1.098 244 F CA -2.474 55.576 58.000 0.084 0.000 0.937 244 F CB 2.468 41.497 39.000 0.049 0.000 1.250 244 F HN 0.406 8.597 8.300 -0.181 0.000 0.447 245 L N 2.294 123.668 121.223 0.251 0.000 2.334 245 L HA 0.691 5.273 4.340 0.112 -0.175 0.277 245 L C -0.188 176.878 176.870 0.326 0.000 1.075 245 L CA -0.923 54.046 54.840 0.214 0.000 0.804 245 L CB 1.308 43.516 42.059 0.249 0.000 1.174 245 L HN 0.222 8.968 8.230 0.300 -0.336 0.438 246 S N -0.824 115.041 115.700 0.276 0.000 2.595 246 S HA 0.614 5.389 4.470 0.310 -0.119 0.281 246 S C -1.879 172.838 174.600 0.194 0.000 1.117 246 S CA -1.639 56.733 58.200 0.287 0.000 0.873 246 S CB 3.427 66.857 63.200 0.384 0.000 1.108 246 S HN 0.525 8.957 8.310 0.202 0.000 0.477 247 E N 1.297 121.542 120.200 0.075 0.000 2.238 247 E HA 0.879 5.469 4.350 0.091 -0.185 0.267 247 E C -1.395 175.003 176.600 -0.337 0.000 0.887 247 E CA -2.196 54.212 56.400 0.012 0.000 0.769 247 E CB 3.697 33.459 29.700 0.103 0.000 1.187 247 E HN 0.187 8.605 8.360 0.097 0.000 0.416 248 H N 3.417 122.463 119.070 -0.041 0.000 2.895 248 H HA 0.950 5.646 4.556 -0.075 -0.185 0.373 248 H C 0.297 175.599 175.328 -0.044 0.000 1.174 248 H CA -1.739 54.253 56.048 -0.093 0.000 1.144 248 H CB 4.747 34.374 29.762 -0.225 0.000 1.793 248 H HN 0.673 9.017 8.280 0.106 0.000 0.551 249 S N 0.839 116.589 115.700 0.085 0.000 2.617 249 S HA 0.130 4.630 4.470 0.050 0.000 0.259 249 S C 1.553 176.202 174.600 0.081 0.000 1.301 249 S CA -0.763 57.477 58.200 0.067 0.000 0.984 249 S CB 0.898 64.135 63.200 0.062 0.000 0.954 249 S HN 0.211 8.567 8.310 0.076 0.000 0.572 250 M N -1.738 117.910 119.600 0.080 0.000 2.460 250 M HA -0.212 4.341 4.480 0.121 0.000 0.263 250 M C -0.530 175.910 176.300 0.233 0.000 1.071 250 M CA 0.983 56.358 55.300 0.125 0.000 1.096 250 M CB -0.950 31.703 32.600 0.088 0.000 1.408 250 M HN 0.544 8.873 8.290 0.066 0.000 0.463 251 D N -6.070 114.436 120.400 0.176 0.000 2.328 251 D HA -0.141 4.710 4.640 0.351 0.000 0.221 251 D C 0.052 176.454 176.300 0.171 0.000 1.072 251 D CA -0.851 53.286 54.000 0.228 0.000 0.850 251 D CB -0.795 40.089 40.800 0.140 0.000 0.922 251 D HN -0.300 8.114 8.370 0.128 0.033 0.516 252 M N -7.100 112.510 119.600 0.016 0.000 2.943 252 M HA -0.492 3.850 4.480 -0.231 0.000 0.198 252 M C -0.986 175.336 176.300 0.036 0.000 0.606 252 M CA 0.792 56.003 55.300 -0.149 0.000 0.744 252 M CB -2.954 29.402 32.600 -0.407 0.000 2.671 252 M HN -0.146 7.994 8.290 0.031 0.169 0.342 253 K N -0.506 119.958 120.400 0.107 0.000 2.350 253 K HA -0.045 4.562 4.320 0.175 -0.182 0.279 253 K C 0.194 176.858 176.600 0.107 0.000 1.027 253 K CA 0.469 56.841 56.287 0.140 0.000 0.969 253 K CB 0.547 33.119 32.500 0.121 0.000 0.954 253 K HN -0.739 7.816 8.250 0.103 -0.243 0.474 254 F N 3.358 123.328 119.950 0.033 0.000 2.578 254 F HA -0.070 4.282 4.527 -0.529 -0.142 0.376 254 F C 1.564 177.287 175.800 -0.128 0.000 1.085 254 F CA 1.900 59.771 58.000 -0.215 0.000 1.260 254 F CB 0.063 38.940 39.000 -0.204 0.000 1.095 254 F HN 0.055 8.597 8.300 0.403 0.000 0.573 255 T N 2.210 116.779 114.554 0.025 0.000 2.971 255 T HA 0.084 4.480 4.350 0.077 0.000 0.252 255 T C -0.851 173.933 174.700 0.140 0.000 1.022 255 T CA -0.137 62.006 62.100 0.071 0.000 0.980 255 T CB 1.615 70.514 68.868 0.052 0.000 1.044 255 T HN 0.666 8.742 8.240 -0.094 0.107 0.501 256 Y N 0.683 120.983 120.300 -0.001 0.000 2.565 256 Y HA 0.154 4.712 4.550 0.014 0.000 0.330 256 Y C -2.707 173.233 175.900 0.067 0.000 1.150 256 Y CA 0.093 58.204 58.100 0.018 0.000 1.055 256 Y CB 3.294 41.760 38.460 0.009 0.000 1.337 256 Y HN -0.539 7.805 8.280 0.107 0.000 0.457 257 C N 6.959 125.697 119.300 -0.937 0.000 2.782 257 C HA 0.560 4.964 4.460 -0.337 -0.145 0.328 257 C C -1.590 172.893 174.990 -0.845 0.000 1.145 257 C CA -2.484 56.162 59.018 -0.619 0.000 1.358 257 C CB 3.069 30.626 27.740 -0.305 0.000 1.841 257 C HN 0.384 7.952 8.230 -1.104 0.000 0.477 258 D N 5.523 125.715 120.400 -0.347 0.000 2.339 258 D HA 0.040 4.568 4.640 -0.186 0.000 0.245 258 D C 0.586 176.835 176.300 -0.085 0.000 1.115 258 D CA -0.583 53.361 54.000 -0.094 0.000 0.917 258 D CB 1.722 42.635 40.800 0.189 0.000 1.192 258 D HN 0.120 8.444 8.370 -0.076 0.000 0.428 259 D N 1.187 121.559 120.400 -0.048 0.000 2.350 259 D HA -0.286 4.291 4.640 -0.104 0.000 0.216 259 D C 1.792 178.051 176.300 -0.068 0.000 0.968 259 D CA 3.051 57.014 54.000 -0.063 0.000 0.894 259 D CB -0.219 40.572 40.800 -0.016 0.000 0.909 259 D HN 0.485 8.852 8.370 -0.006 0.000 0.520 260 R N -0.206 120.285 120.500 -0.016 0.000 2.200 260 R HA -0.278 4.053 4.340 -0.015 0.000 0.234 260 R C 1.948 178.178 176.300 -0.117 0.000 1.127 260 R CA 2.517 58.613 56.100 -0.007 0.000 0.989 260 R CB -0.293 30.066 30.300 0.099 0.000 0.869 260 R HN -0.133 8.457 8.270 0.030 -0.302 0.459 261 I N -0.356 120.036 120.570 -0.297 0.000 2.361 261 I HA -0.390 3.313 4.170 -0.778 0.000 0.251 261 I C 0.503 176.391 176.117 -0.382 0.000 1.133 261 I CA 3.004 63.939 61.300 -0.608 0.000 1.413 261 I CB 0.074 37.545 38.000 -0.881 0.000 1.073 261 I HN -0.594 7.429 8.210 -0.259 0.032 0.424 262 T N 1.539 115.922 114.554 -0.286 0.000 2.708 262 T HA -0.344 3.915 4.350 -0.353 -0.121 0.266 262 T C 2.169 176.731 174.700 -0.231 0.000 1.037 262 T CA 4.453 66.376 62.100 -0.295 0.000 1.146 262 T CB -0.170 68.525 68.868 -0.288 0.000 0.865 262 T HN -0.545 7.523 8.240 -0.243 0.026 0.435 263 E N 0.713 120.818 120.200 -0.157 0.000 2.268 263 E HA -0.173 4.113 4.350 -0.107 0.000 0.195 263 E C 1.333 177.869 176.600 -0.106 0.000 0.995 263 E CA 2.147 58.481 56.400 -0.109 0.000 0.836 263 E CB -0.640 29.020 29.700 -0.066 0.000 0.763 263 E HN 0.167 8.443 8.360 -0.140 0.000 0.491 264 L N -3.908 117.237 121.223 -0.131 0.000 2.034 264 L HA -0.199 4.104 4.340 -0.061 0.000 0.203 264 L C 0.868 177.657 176.870 -0.135 0.000 1.074 264 L CA 2.468 57.247 54.840 -0.101 0.000 0.748 264 L CB 0.857 42.873 42.059 -0.071 0.000 0.905 264 L HN -0.882 7.118 8.230 -0.163 0.132 0.439 265 I N -11.731 108.704 120.570 -0.225 0.000 4.026 265 I HA 0.360 4.389 4.170 -0.235 0.000 0.324 265 I C -0.957 174.840 176.117 -0.533 0.000 1.474 265 I CA -1.471 59.653 61.300 -0.293 0.000 1.107 265 I CB 1.676 39.546 38.000 -0.216 0.000 1.345 265 I HN -0.195 7.853 8.210 -0.271 0.000 0.531 266 G N 0.307 108.832 108.800 -0.459 0.000 2.284 266 G HA2 -0.450 3.374 3.960 -0.347 0.000 0.230 266 G HA3 -0.450 3.150 3.960 -0.601 0.000 0.230 266 G C -1.010 173.530 174.900 -0.600 0.000 1.021 266 G CA 0.595 45.387 45.100 -0.513 0.000 0.619 266 G HN -0.201 7.765 8.290 -0.361 0.108 0.510 267 Y N 0.549 120.610 120.300 -0.398 0.000 2.480 267 Y HA -0.169 4.329 4.550 -0.334 -0.149 0.338 267 Y C 0.406 176.021 175.900 -0.475 0.000 1.220 267 Y CA -0.070 57.792 58.100 -0.397 0.000 1.430 267 Y CB -0.234 37.980 38.460 -0.411 0.000 1.311 267 Y HN -0.581 7.237 8.280 -0.678 0.055 0.575 268 H N 3.276 122.325 119.070 -0.035 0.000 2.548 268 H HA 0.374 4.867 4.556 -0.104 0.000 0.331 268 H C -0.364 174.874 175.328 -0.150 0.000 1.093 268 H CA -1.025 54.969 56.048 -0.091 0.000 1.367 268 H CB 0.092 29.815 29.762 -0.066 0.000 1.455 268 H HN 0.031 8.615 8.280 -0.014 -0.313 0.519 269 P HA -0.315 3.911 4.420 -0.325 0.000 0.216 269 P C 0.892 178.086 177.300 -0.177 0.000 1.154 269 P CA 2.800 65.770 63.100 -0.216 0.000 0.865 269 P CB 0.237 31.802 31.700 -0.224 0.000 0.789 270 E N -3.268 116.884 120.200 -0.079 0.000 2.153 270 E HA -0.320 3.988 4.350 -0.071 0.000 0.194 270 E C 1.796 178.357 176.600 -0.065 0.000 0.988 270 E CA 2.702 59.065 56.400 -0.063 0.000 0.811 270 E CB -1.555 28.121 29.700 -0.041 0.000 0.746 270 E HN 0.603 8.927 8.360 -0.035 0.015 0.466 271 E N -1.518 118.650 120.200 -0.054 0.000 2.427 271 E HA -0.114 4.219 4.350 -0.028 0.000 0.196 271 E C 1.221 177.750 176.600 -0.117 0.000 1.028 271 E CA 1.519 57.893 56.400 -0.044 0.000 0.864 271 E CB -0.231 29.486 29.700 0.028 0.000 0.813 271 E HN -0.492 7.834 8.360 -0.026 0.018 0.514 272 L N -2.125 118.938 121.223 -0.267 0.000 2.375 272 L HA 0.046 4.171 4.340 -0.358 0.000 0.215 272 L C -0.172 176.577 176.870 -0.201 0.000 1.108 272 L CA -0.186 54.388 54.840 -0.443 0.000 0.830 272 L CB 0.651 42.060 42.059 -1.083 0.000 0.959 272 L HN -0.586 7.324 8.230 -0.286 0.149 0.457 273 L N -2.792 118.361 121.223 -0.117 0.000 2.499 273 L HA -0.504 4.021 4.340 0.053 -0.153 0.273 273 L C 1.277 178.176 176.870 0.049 0.000 1.195 273 L CA 1.101 55.942 54.840 0.002 0.000 0.882 273 L CB -0.446 41.608 42.059 -0.007 0.000 1.133 273 L HN -0.922 7.228 8.230 -0.133 0.000 0.483 274 G N 2.406 111.266 108.800 0.100 0.000 2.199 274 G HA2 -0.406 3.608 3.960 0.090 0.000 0.254 274 G HA3 -0.406 3.593 3.960 0.064 0.000 0.254 274 G C -0.730 174.241 174.900 0.119 0.000 0.982 274 G CA -0.053 45.103 45.100 0.092 0.000 0.632 274 G HN 0.444 8.811 8.290 0.129 0.000 0.529 275 R N 0.339 120.948 120.500 0.182 0.000 2.428 275 R HA 0.208 4.629 4.340 0.136 0.000 0.294 275 R C -0.824 175.678 176.300 0.337 0.000 1.000 275 R CA -1.095 55.137 56.100 0.219 0.000 0.960 275 R CB 1.868 32.324 30.300 0.260 0.000 1.076 275 R HN -0.386 7.939 8.270 0.197 0.064 0.475 276 S N 1.560 117.395 115.700 0.226 0.000 2.549 276 S HA -0.070 4.640 4.470 0.187 -0.127 0.279 276 S C 1.281 176.035 174.600 0.256 0.000 1.321 276 S CA -0.874 57.451 58.200 0.208 0.000 1.054 276 S CB 0.909 64.209 63.200 0.167 0.000 0.899 276 S HN -0.178 8.389 8.310 0.148 -0.168 0.497 277 A N 8.728 131.572 122.820 0.040 0.000 1.986 277 A HA -0.272 4.211 4.320 0.272 0.000 0.220 277 A C 1.571 178.785 177.584 -0.617 0.000 1.171 277 A CA 2.584 54.514 52.037 -0.178 0.000 0.640 277 A CB -0.512 18.144 19.000 -0.573 0.000 0.811 277 A HN 0.659 8.767 8.150 -0.070 0.000 0.451 278 Y N -3.005 116.987 120.300 -0.514 0.000 2.384 278 Y HA -0.384 3.627 4.550 -0.897 0.000 0.289 278 Y C 2.748 178.462 175.900 -0.311 0.000 1.152 278 Y CA 3.361 61.164 58.100 -0.496 0.000 1.258 278 Y CB -0.481 37.903 38.460 -0.126 0.000 0.979 278 Y HN -0.544 7.656 8.280 -0.101 0.020 0.549 279 E N -1.962 118.147 120.200 -0.152 0.000 2.478 279 E HA -0.220 3.990 4.350 -0.232 0.000 0.198 279 E C 0.206 176.463 176.600 -0.571 0.000 1.046 279 E CA 1.942 58.115 56.400 -0.378 0.000 0.870 279 E CB 0.021 29.395 29.700 -0.543 0.000 0.818 279 E HN -0.392 7.764 8.360 -0.084 0.154 0.527 280 F N -5.322 114.563 119.950 -0.109 0.000 2.728 280 F HA 0.124 4.682 4.527 0.052 0.000 0.314 280 F C -1.218 174.707 175.800 0.208 0.000 1.094 280 F CA -0.288 57.722 58.000 0.017 0.000 1.217 280 F CB 1.355 40.361 39.000 0.011 0.000 1.056 280 F HN -0.591 7.477 8.300 -0.102 0.171 0.577 281 Y N -0.603 119.880 120.300 0.306 0.000 2.359 281 Y HA 0.180 5.097 4.550 0.364 -0.149 0.330 281 Y C 0.745 176.803 175.900 0.263 0.000 1.143 281 Y CA -1.303 56.965 58.100 0.280 0.000 1.318 281 Y CB -0.039 38.501 38.460 0.133 0.000 1.234 281 Y HN -0.980 7.331 8.280 0.053 0.000 0.522 282 H N 4.049 123.302 119.070 0.305 0.000 3.038 282 H HA -0.264 4.305 4.556 0.021 0.000 0.338 282 H C 1.391 176.744 175.328 0.041 0.000 1.041 282 H CA 1.297 57.341 56.048 -0.007 0.000 1.394 282 H CB 2.434 31.944 29.762 -0.420 0.000 1.357 282 H HN -0.292 8.288 8.280 0.501 0.000 0.600 283 A N 7.708 130.459 122.820 -0.115 0.000 1.917 283 A HA -0.245 4.112 4.320 0.062 0.000 0.219 283 A C 1.907 179.590 177.584 0.166 0.000 1.182 283 A CA 3.037 55.095 52.037 0.034 0.000 0.633 283 A CB 0.084 19.049 19.000 -0.058 0.000 0.819 283 A HN 0.900 8.741 8.150 -0.515 0.000 0.448 284 L N -5.934 115.505 121.223 0.359 0.000 2.552 284 L HA -0.172 4.243 4.340 0.125 0.000 0.227 284 L C 0.755 177.682 176.870 0.095 0.000 1.146 284 L CA 1.316 56.259 54.840 0.171 0.000 0.858 284 L CB -0.352 41.763 42.059 0.093 0.000 0.969 284 L HN -0.528 8.194 8.230 0.837 0.010 0.451 285 D N -3.384 117.081 120.400 0.108 0.000 2.398 285 D HA 0.220 4.878 4.640 0.030 0.000 0.210 285 D C 0.604 176.916 176.300 0.021 0.000 1.094 285 D CA 0.190 54.215 54.000 0.042 0.000 0.839 285 D CB 0.978 41.795 40.800 0.029 0.000 0.963 285 D HN -0.335 7.977 8.370 0.168 0.159 0.506 286 S N 1.250 117.013 115.700 0.104 0.000 2.355 286 S HA -0.223 4.381 4.470 0.224 0.000 0.222 286 S C 1.644 176.325 174.600 0.135 0.000 1.031 286 S CA 3.909 62.212 58.200 0.172 0.000 0.993 286 S CB -0.261 63.060 63.200 0.203 0.000 0.859 286 S HN -0.586 7.797 8.310 0.121 0.000 0.453 287 E N -0.180 120.071 120.200 0.085 0.000 2.106 287 E HA -0.296 4.102 4.350 0.080 0.000 0.192 287 E C 1.705 178.330 176.600 0.041 0.000 0.984 287 E CA 3.368 59.807 56.400 0.065 0.000 0.806 287 E CB -0.705 29.022 29.700 0.045 0.000 0.750 287 E HN 0.447 8.852 8.360 0.076 0.000 0.458 288 N N -0.099 118.607 118.700 0.009 0.000 2.120 288 N HA -0.241 4.494 4.740 -0.009 0.000 0.188 288 N C 2.328 177.790 175.510 -0.078 0.000 1.024 288 N CA 2.867 55.902 53.050 -0.026 0.000 0.852 288 N CB -0.699 37.772 38.487 -0.027 0.000 1.003 288 N HN -0.049 8.338 8.380 0.012 0.000 0.424 289 M N -0.626 118.876 119.600 -0.163 0.000 2.254 289 M HA 0.010 4.257 4.480 -0.388 0.000 0.265 289 M C 2.596 178.884 176.300 -0.020 0.000 1.066 289 M CA 1.797 56.900 55.300 -0.329 0.000 1.123 289 M CB -0.861 31.214 32.600 -0.876 0.000 1.388 289 M HN -0.127 8.071 8.290 -0.154 0.000 0.425 290 T N 3.167 117.838 114.554 0.195 0.000 2.777 290 T HA -0.333 4.346 4.350 0.548 0.000 0.266 290 T C 2.048 176.841 174.700 0.155 0.000 1.040 290 T CA 4.559 66.849 62.100 0.316 0.000 1.141 290 T CB -0.234 68.762 68.868 0.214 0.000 0.868 290 T HN -0.251 8.093 8.240 0.173 0.000 0.444 291 K N 1.227 121.669 120.400 0.071 0.000 2.097 291 K HA -0.199 4.334 4.320 0.030 -0.195 0.206 291 K C 2.571 179.188 176.600 0.028 0.000 1.049 291 K CA 3.329 59.637 56.287 0.034 0.000 0.933 291 K CB 0.055 32.564 32.500 0.015 0.000 0.717 291 K HN -0.335 7.949 8.250 0.057 0.000 0.442 292 S N -0.574 115.130 115.700 0.008 0.000 2.428 292 S HA -0.250 4.219 4.470 -0.001 0.000 0.230 292 S C 1.219 175.851 174.600 0.052 0.000 1.014 292 S CA 3.421 61.616 58.200 -0.007 0.000 0.957 292 S CB -0.833 62.320 63.200 -0.078 0.000 0.784 292 S HN -0.223 8.079 8.310 -0.015 0.000 0.499 293 H N 3.755 122.801 119.070 -0.040 0.000 2.326 293 H HA -0.434 4.098 4.556 -0.040 0.000 0.301 293 H C 1.946 177.287 175.328 0.021 0.000 1.081 293 H CA 3.479 59.524 56.048 -0.005 0.000 1.334 293 H CB 0.475 30.286 29.762 0.082 0.000 1.385 293 H HN -0.400 7.985 8.280 0.174 0.000 0.504 294 Q N -1.703 118.094 119.800 -0.006 0.000 2.096 294 Q HA -0.447 3.799 4.340 -0.156 0.000 0.204 294 Q C 2.589 178.578 176.000 -0.017 0.000 0.982 294 Q CA 3.657 59.416 55.803 -0.074 0.000 0.850 294 Q CB -0.050 28.661 28.738 -0.045 0.000 0.901 294 Q HN -0.203 8.093 8.270 0.044 0.000 0.422 295 N N 0.145 118.852 118.700 0.012 0.000 2.166 295 N HA -0.271 4.477 4.740 0.013 0.000 0.186 295 N C 2.220 177.750 175.510 0.034 0.000 1.019 295 N CA 2.819 55.880 53.050 0.018 0.000 0.856 295 N CB -0.317 38.180 38.487 0.016 0.000 0.993 295 N HN -0.339 8.052 8.380 0.018 0.000 0.426 296 L N 1.636 122.889 121.223 0.050 0.000 2.042 296 L HA -0.222 4.153 4.340 0.057 0.000 0.210 296 L C 1.568 178.487 176.870 0.081 0.000 1.076 296 L CA 3.236 58.116 54.840 0.067 0.000 0.749 296 L CB -0.281 41.829 42.059 0.085 0.000 0.893 296 L HN -0.028 8.236 8.230 0.057 0.000 0.432 297 C N -4.615 114.725 119.300 0.067 0.000 2.450 297 C HA -0.262 4.254 4.460 0.095 0.000 0.279 297 C C 1.638 176.672 174.990 0.074 0.000 1.335 297 C CA 3.637 62.694 59.018 0.065 0.000 1.749 297 C CB -0.236 27.500 27.740 -0.007 0.000 1.963 297 C HN -0.356 7.903 8.230 0.048 0.000 0.501 298 T N -0.279 114.302 114.554 0.044 0.000 2.851 298 T HA -0.187 4.183 4.350 0.034 0.000 0.262 298 T C 0.896 175.623 174.700 0.046 0.000 1.043 298 T CA 2.842 64.964 62.100 0.036 0.000 1.140 298 T CB 0.345 69.223 68.868 0.016 0.000 0.872 298 T HN -0.474 7.677 8.240 0.032 0.109 0.446 299 K N -1.920 118.512 120.400 0.054 0.000 2.308 299 K HA 0.031 4.372 4.320 0.035 0.000 0.197 299 K C 0.744 177.391 176.600 0.080 0.000 1.049 299 K CA 0.548 56.865 56.287 0.049 0.000 0.991 299 K CB 1.292 33.815 32.500 0.038 0.000 0.836 299 K HN -0.304 7.980 8.250 0.055 0.000 0.500 300 G N -1.699 107.175 108.800 0.123 0.000 2.258 300 G HA2 -0.400 3.716 3.960 0.261 0.000 0.233 300 G HA3 -0.400 3.685 3.960 0.209 0.000 0.233 300 G C -1.837 173.137 174.900 0.123 0.000 1.006 300 G CA 0.198 45.411 45.100 0.188 0.000 0.620 300 G HN 0.132 8.388 8.290 0.116 0.103 0.511 301 Q N -1.835 118.013 119.800 0.080 0.000 2.501 301 Q HA 1.033 5.586 4.340 0.052 -0.183 0.288 301 Q C -1.471 174.555 176.000 0.043 0.000 1.051 301 Q CA -1.167 54.669 55.803 0.056 0.000 0.788 301 Q CB 5.245 34.014 28.738 0.052 0.000 1.469 301 Q HN -0.545 7.704 8.270 0.073 0.065 0.416 302 V N -1.378 118.556 119.914 0.033 0.000 3.278 302 V HA 0.387 4.524 4.120 0.028 0.000 0.288 302 V C -2.891 173.218 176.094 0.026 0.000 1.514 302 V CA -1.746 60.569 62.300 0.025 0.000 1.051 302 V CB 4.084 35.916 31.823 0.015 0.000 1.163 302 V HN 0.646 8.855 8.190 0.031 0.000 0.458 303 V N -0.485 119.447 119.914 0.030 0.000 2.547 303 V HA 0.795 5.104 4.120 0.044 -0.163 0.299 303 V C -0.152 175.949 176.094 0.011 0.000 1.040 303 V CA -2.511 59.813 62.300 0.039 0.000 0.913 303 V CB 2.386 34.250 31.823 0.070 0.000 0.992 303 V HN 0.054 8.261 8.190 0.029 0.000 0.449 304 S N 3.549 119.248 115.700 -0.001 0.000 2.436 304 S HA -0.027 4.395 4.470 -0.081 0.000 0.228 304 S C 1.763 176.364 174.600 0.001 0.000 1.014 304 S CA 0.557 58.731 58.200 -0.043 0.000 0.950 304 S CB 0.238 63.389 63.200 -0.083 0.000 0.784 304 S HN 0.287 8.603 8.310 0.010 0.000 0.504 305 G N 2.116 110.943 108.800 0.045 0.000 2.760 305 G HA2 -0.216 3.776 3.960 0.054 0.000 0.246 305 G HA3 -0.216 3.776 3.960 0.054 0.000 0.246 305 G C -1.849 173.132 174.900 0.135 0.000 1.359 305 G CA -0.675 44.464 45.100 0.065 0.000 0.861 305 G HN -0.382 nan 8.290 nan 0.000 0.541 306 Q N 0.421 120.307 119.800 0.143 0.000 2.261 306 Q HA 0.590 5.358 4.340 0.160 -0.333 0.252 306 Q C -0.425 175.828 176.000 0.421 0.000 0.915 306 Q CA -0.458 55.478 55.803 0.221 0.000 0.915 306 Q CB 1.575 30.388 28.738 0.125 0.000 1.204 306 Q HN 0.132 8.466 8.270 0.107 0.000 0.421 307 Y N -1.663 118.777 120.300 0.233 0.000 2.655 307 Y HA 0.515 5.195 4.550 0.071 -0.087 0.336 307 Y C -2.872 172.957 175.900 -0.117 0.000 1.154 307 Y CA -2.519 55.607 58.100 0.043 0.000 1.055 307 Y CB 2.178 40.563 38.460 -0.125 0.000 1.295 307 Y HN 0.485 8.824 8.280 0.099 0.000 0.465 308 R N -0.620 119.721 120.500 -0.266 0.000 2.393 308 R HA 0.699 5.129 4.340 -0.516 -0.400 0.310 308 R C -1.254 175.172 176.300 0.210 0.000 0.968 308 R CA -1.326 54.554 56.100 -0.367 0.000 0.867 308 R CB 2.598 32.459 30.300 -0.733 0.000 1.124 308 R HN 0.393 8.904 8.270 -0.117 -0.311 0.450 309 M N 4.946 124.686 119.600 0.233 0.000 2.294 309 M HA 0.556 5.567 4.480 0.581 -0.182 0.335 309 M C -2.167 174.339 176.300 0.343 0.000 1.079 309 M CA -1.325 54.225 55.300 0.416 0.000 0.982 309 M CB 3.942 36.734 32.600 0.320 0.000 1.651 309 M HN 0.450 8.783 8.290 0.072 0.000 0.437 310 L N 7.053 128.462 121.223 0.310 0.000 2.513 310 L HA 0.130 4.119 4.340 -0.826 -0.144 0.272 310 L C -1.875 175.024 176.870 0.048 0.000 1.187 310 L CA 0.094 54.836 54.840 -0.164 0.000 0.895 310 L CB 0.902 42.946 42.059 -0.025 0.000 1.147 310 L HN 0.257 8.761 8.230 0.457 0.000 0.483 311 A N 5.494 128.205 122.820 -0.181 0.000 2.286 311 A HA 0.171 4.366 4.320 -0.209 0.000 0.286 311 A C 0.106 177.460 177.584 -0.384 0.000 1.097 311 A CA -1.124 50.773 52.037 -0.234 0.000 0.821 311 A CB 1.517 20.384 19.000 -0.222 0.000 1.076 311 A HN 0.379 8.322 8.150 -0.344 0.000 0.490 312 K N 2.843 122.721 120.400 -0.870 0.000 2.103 312 K HA -0.298 3.618 4.320 -0.673 0.000 0.207 312 K C 0.501 176.680 176.600 -0.701 0.000 1.048 312 K CA 2.465 58.176 56.287 -0.959 0.000 0.930 312 K CB 0.240 31.913 32.500 -1.379 0.000 0.716 312 K HN 0.166 7.773 8.250 -1.071 0.000 0.444 313 H N -4.291 114.632 119.070 -0.245 0.000 2.487 313 H HA 0.241 4.721 4.556 -0.128 0.000 0.290 313 H C -0.779 174.476 175.328 -0.123 0.000 1.081 313 H CA -0.917 55.040 56.048 -0.152 0.000 1.116 313 H CB -0.411 29.268 29.762 -0.137 0.000 1.560 313 H HN -0.230 7.793 8.280 -0.428 0.000 0.548 314 G N -2.153 106.590 108.800 -0.095 0.000 2.587 314 G HA2 -0.246 3.636 3.960 -0.131 0.000 0.686 314 G HA3 -0.246 3.689 3.960 -0.043 0.000 0.686 314 G C -1.686 173.139 174.900 -0.125 0.000 1.236 314 G CA -0.632 44.410 45.100 -0.096 0.000 0.820 314 G HN -0.656 7.470 8.290 -0.171 0.061 0.645 315 G N -1.068 107.647 108.800 -0.142 0.000 2.760 315 G HA2 -0.246 3.806 3.960 0.076 0.000 0.246 315 G HA3 -0.246 3.735 3.960 -0.014 -0.029 0.246 315 G C -2.473 172.239 174.900 -0.314 0.000 1.359 315 G CA -0.335 44.723 45.100 -0.071 0.000 0.861 315 G HN -0.214 7.998 8.290 -0.130 0.000 0.541 316 Y N -3.486 116.815 120.300 0.001 0.000 2.553 316 Y HA 0.562 5.281 4.550 0.005 -0.166 0.347 316 Y C -0.833 175.022 175.900 -0.076 0.000 1.019 316 Y CA -0.906 57.175 58.100 -0.033 0.000 1.032 316 Y CB 5.000 43.411 38.460 -0.080 0.000 1.284 316 Y HN -0.158 8.236 8.280 0.190 0.000 0.466 317 V N -0.387 119.565 119.914 0.064 0.000 2.667 317 V HA 0.284 4.443 4.120 0.064 0.000 0.308 317 V C -0.990 175.061 176.094 -0.071 0.000 1.048 317 V CA -1.751 60.569 62.300 0.034 0.000 0.928 317 V CB 3.462 35.318 31.823 0.055 0.000 1.004 317 V HN 0.375 8.615 8.190 0.083 0.000 0.444 318 W N 4.786 126.082 121.300 -0.007 0.000 2.287 318 W HA 0.246 5.023 4.660 -0.131 -0.195 0.313 318 W C -0.751 175.658 176.519 -0.183 0.000 1.267 318 W CA 0.439 57.724 57.345 -0.100 0.000 1.201 318 W CB 0.885 30.302 29.460 -0.072 0.000 1.196 318 W HN 0.187 8.529 8.180 0.270 0.000 0.536 319 L N 1.612 122.733 121.223 -0.170 0.000 2.333 319 L HA 0.813 5.156 4.340 -0.250 -0.153 0.263 319 L C -2.141 174.463 176.870 -0.443 0.000 1.014 319 L CA -1.831 52.766 54.840 -0.406 0.000 0.820 319 L CB 5.101 46.733 42.059 -0.712 0.000 1.352 319 L HN 0.899 8.967 8.230 -0.270 0.000 0.421 320 E N 0.027 119.900 120.200 -0.544 0.000 2.317 320 E HA 0.631 5.014 4.350 -0.172 -0.136 0.270 320 E C -1.683 174.539 176.600 -0.630 0.000 0.885 320 E CA -1.729 54.377 56.400 -0.490 0.000 0.760 320 E CB 4.264 33.636 29.700 -0.546 0.000 1.227 320 E HN 0.278 8.231 8.360 -0.678 0.000 0.434 321 T N 6.166 120.609 114.554 -0.185 0.000 2.841 321 T HA 0.533 4.968 4.350 -0.184 -0.195 0.285 321 T C -2.086 172.612 174.700 -0.005 0.000 0.991 321 T CA -0.787 61.253 62.100 -0.100 0.000 0.966 321 T CB 2.534 71.413 68.868 0.020 0.000 0.962 321 T HN 0.436 8.662 8.240 -0.025 0.000 0.438 322 Q N 8.551 128.398 119.800 0.077 0.000 2.303 322 Q HA 0.519 5.062 4.340 0.070 -0.161 0.257 322 Q C -1.284 174.736 176.000 0.033 0.000 0.941 322 Q CA -1.631 54.224 55.803 0.085 0.000 0.931 322 Q CB 2.624 31.445 28.738 0.137 0.000 1.215 322 Q HN 0.257 8.600 8.270 0.122 0.000 0.437 323 G N 5.036 113.842 108.800 0.009 0.000 2.388 323 G HA2 0.749 5.212 3.960 -0.010 0.000 0.330 323 G HA3 0.749 4.690 3.960 -0.033 0.000 0.330 323 G C -2.499 172.409 174.900 0.013 0.000 1.142 323 G CA -1.361 43.734 45.100 -0.009 0.000 0.908 323 G HN 0.662 8.959 8.290 0.011 0.000 0.473 324 T N 5.382 119.942 114.554 0.010 0.000 2.991 324 T HA 0.471 4.990 4.350 0.033 -0.150 0.303 324 T C -0.962 173.728 174.700 -0.017 0.000 1.015 324 T CA -0.450 61.661 62.100 0.018 0.000 1.007 324 T CB 3.426 72.310 68.868 0.026 0.000 1.034 324 T HN 0.466 8.709 8.240 0.005 0.000 0.446 325 V N 7.779 127.672 119.914 -0.036 0.000 2.498 325 V HA 0.148 4.300 4.120 -0.188 -0.144 0.279 325 V C -0.566 175.348 176.094 -0.300 0.000 1.048 325 V CA 0.025 62.199 62.300 -0.210 0.000 0.967 325 V CB 0.745 32.373 31.823 -0.325 0.000 0.988 325 V HN 0.402 8.603 8.190 0.018 0.000 0.473 326 I N 6.955 127.325 120.570 -0.334 0.000 2.336 326 I HA 0.221 4.330 4.170 -0.102 0.000 0.292 326 I C -1.476 174.415 176.117 -0.376 0.000 0.991 326 I CA -2.032 59.136 61.300 -0.221 0.000 1.227 326 I CB 0.090 38.034 38.000 -0.094 0.000 1.366 326 I HN 0.541 8.575 8.210 -0.294 0.000 0.466 327 Y N 4.219 124.529 120.300 0.018 0.000 2.587 327 Y HA 0.290 4.993 4.550 0.018 -0.143 0.337 327 Y C -0.051 175.857 175.900 0.013 0.000 1.065 327 Y CA -1.807 56.303 58.100 0.016 0.000 1.126 327 Y CB 3.176 41.644 38.460 0.014 0.000 1.279 327 Y HN -0.078 8.286 8.280 0.142 0.000 0.489 328 N N 1.826 120.659 118.700 0.222 0.000 2.431 328 N HA 0.246 5.049 4.740 0.104 0.000 0.265 328 N C -0.945 174.638 175.510 0.122 0.000 1.184 328 N CA -1.694 51.439 53.050 0.139 0.000 0.943 328 N CB 0.953 39.497 38.487 0.094 0.000 1.080 328 N HN 0.022 8.532 8.380 0.217 0.000 0.477 329 P HA -0.141 4.293 4.420 0.023 0.000 0.220 329 P C 0.341 177.649 177.300 0.014 0.000 1.148 329 P CA 1.756 64.878 63.100 0.036 0.000 0.803 329 P CB 0.336 32.056 31.700 0.032 0.000 0.782 330 R N -2.480 118.035 120.500 0.024 0.000 2.091 330 R HA -0.245 4.101 4.340 0.009 0.000 0.238 330 R C 1.377 177.680 176.300 0.006 0.000 1.136 330 R CA 2.122 58.230 56.100 0.014 0.000 0.959 330 R CB 0.097 30.408 30.300 0.019 0.000 0.856 330 R HN 0.184 8.794 8.270 0.034 -0.320 0.437 331 N N -4.920 113.787 118.700 0.013 0.000 2.116 331 N HA 0.011 4.750 4.740 -0.002 0.000 0.230 331 N C -0.107 175.404 175.510 0.001 0.000 1.326 331 N CA -0.789 52.266 53.050 0.008 0.000 0.867 331 N CB 1.324 39.822 38.487 0.019 0.000 1.174 331 N HN -0.659 7.714 8.380 0.025 0.022 0.506 332 L N -1.810 119.403 121.223 -0.016 0.000 3.976 332 L HA -0.379 3.901 4.340 -0.175 -0.046 0.418 332 L C -0.631 176.296 176.870 0.095 0.000 1.177 332 L CA 1.325 56.108 54.840 -0.095 0.000 0.968 332 L CB -1.458 40.467 42.059 -0.223 0.000 1.933 332 L HN -0.190 8.033 8.230 -0.011 0.000 0.976 333 Q N 0.417 120.314 119.800 0.162 0.000 2.297 333 Q HA 0.141 4.576 4.340 0.159 0.000 0.267 333 Q C -1.872 174.317 176.000 0.314 0.000 1.006 333 Q CA -1.316 54.600 55.803 0.189 0.000 0.896 333 Q CB 1.215 30.019 28.738 0.109 0.000 1.186 333 Q HN -0.478 8.076 8.270 0.118 -0.213 0.392 334 P HA -0.040 4.177 4.420 -0.339 0.000 0.271 334 P C -1.023 176.242 177.300 -0.058 0.000 1.216 334 P CA 0.315 63.388 63.100 -0.044 0.000 0.771 334 P CB 0.632 32.304 31.700 -0.048 0.000 0.864 335 Q N 1.221 120.936 119.800 -0.142 0.000 2.387 335 Q HA 0.155 4.479 4.340 -0.027 0.000 0.208 335 Q C -0.083 175.881 176.000 -0.060 0.000 0.935 335 Q CA 1.893 57.656 55.803 -0.066 0.000 0.891 335 Q CB 2.991 31.702 28.738 -0.045 0.000 1.007 335 Q HN 0.826 8.834 8.270 -0.266 0.103 0.548 336 C N -6.901 112.341 119.300 -0.096 0.000 3.259 336 C HA 0.403 4.911 4.460 -0.022 -0.061 0.344 336 C C -2.476 172.473 174.990 -0.069 0.000 1.401 336 C CA -1.422 57.567 59.018 -0.048 0.000 1.219 336 C CB 2.971 30.701 27.740 -0.018 0.000 1.521 336 C HN -0.643 7.493 8.230 -0.156 0.000 0.455 337 I N -0.461 120.105 120.570 -0.007 0.000 2.354 337 I HA 0.402 4.705 4.170 -0.038 -0.156 0.292 337 I C -1.555 174.594 176.117 0.053 0.000 0.989 337 I CA -0.956 60.345 61.300 0.000 0.000 1.188 337 I CB 2.594 40.588 38.000 -0.010 0.000 1.342 337 I HN 0.444 8.672 8.210 0.030 0.000 0.457 338 M N 9.167 128.786 119.600 0.031 0.000 2.180 338 M HA 0.513 5.171 4.480 0.090 -0.124 0.350 338 M C -2.039 174.298 176.300 0.061 0.000 1.125 338 M CA -1.669 53.667 55.300 0.060 0.000 1.031 338 M CB 1.823 34.441 32.600 0.029 0.000 1.623 338 M HN 0.666 8.959 8.290 0.004 0.000 0.451 339 C N 6.952 126.309 119.300 0.095 0.000 2.351 339 C HA 0.653 5.327 4.460 0.020 -0.201 0.326 339 C C -1.208 173.804 174.990 0.036 0.000 1.272 339 C CA -1.758 57.291 59.018 0.050 0.000 1.650 339 C CB 2.786 30.555 27.740 0.049 0.000 2.257 339 C HN 0.854 9.168 8.230 0.140 0.000 0.505 340 V N 6.258 126.185 119.914 0.021 0.000 2.328 340 V HA 0.132 4.248 4.120 -0.007 0.000 0.278 340 V C -1.786 174.299 176.094 -0.015 0.000 1.021 340 V CA -0.738 61.576 62.300 0.023 0.000 0.838 340 V CB 0.541 32.413 31.823 0.081 0.000 0.999 340 V HN 0.633 8.843 8.190 0.034 0.000 0.447 341 N N 7.534 126.081 118.700 -0.255 0.000 2.400 341 N HA 0.603 5.264 4.740 -0.380 -0.149 0.288 341 N C -1.183 174.144 175.510 -0.304 0.000 1.024 341 N CA -1.002 51.749 53.050 -0.497 0.000 0.894 341 N CB 2.808 40.531 38.487 -1.272 0.000 1.173 341 N HN 0.093 8.266 8.380 -0.345 0.000 0.487 342 Y N -1.552 118.633 120.300 -0.193 0.000 2.406 342 Y HA 0.726 5.420 4.550 -0.065 -0.183 0.340 342 Y C -1.983 173.903 175.900 -0.024 0.000 0.975 342 Y CA -2.977 55.075 58.100 -0.080 0.000 1.056 342 Y CB 2.252 40.682 38.460 -0.049 0.000 1.210 342 Y HN 0.693 8.576 8.280 -0.663 0.000 0.448 343 V N 2.263 122.245 119.914 0.113 0.000 2.465 343 V HA 0.014 4.276 4.120 0.037 -0.119 0.279 343 V C -0.850 175.301 176.094 0.095 0.000 1.045 343 V CA -0.120 62.232 62.300 0.087 0.000 0.938 343 V CB 0.914 32.818 31.823 0.136 0.000 0.986 343 V HN 0.114 8.402 8.190 0.163 0.000 0.467 344 L N 7.136 128.414 121.223 0.092 0.000 2.693 344 L HA 0.236 4.626 4.340 0.084 0.000 0.235 344 L C -0.445 176.486 176.870 0.102 0.000 1.127 344 L CA 0.248 55.142 54.840 0.091 0.000 0.914 344 L CB 0.625 42.724 42.059 0.067 0.000 1.193 344 L HN 0.686 8.867 8.230 0.096 0.107 0.502 345 S N -2.165 113.621 115.700 0.144 0.000 2.615 345 S HA 0.075 4.612 4.470 0.112 0.000 0.269 345 S C -0.809 173.863 174.600 0.121 0.000 1.161 345 S CA -2.029 56.263 58.200 0.153 0.000 0.817 345 S CB 1.964 65.338 63.200 0.291 0.000 1.131 345 S HN -0.835 7.562 8.310 0.145 0.000 0.467 346 E N 0.085 120.347 120.200 0.104 0.000 2.397 346 E HA 0.115 4.500 4.350 0.059 0.000 0.254 346 E C 0.470 177.125 176.600 0.091 0.000 1.231 346 E CA -0.619 55.828 56.400 0.078 0.000 0.954 346 E CB 0.931 30.670 29.700 0.065 0.000 1.024 346 E HN 0.175 8.597 8.360 0.103 0.000 0.481 347 I N 0.466 121.070 120.570 0.056 0.000 2.683 347 I HA -0.221 4.160 4.170 0.056 -0.177 0.286 347 I C 0.522 176.684 176.117 0.075 0.000 1.175 347 I CA 1.448 62.778 61.300 0.050 0.000 1.429 347 I CB -0.055 37.950 38.000 0.008 0.000 1.371 347 I HN 0.328 8.560 8.210 0.038 0.000 0.569 348 E N 8.377 128.638 120.200 0.101 0.000 2.222 348 E HA 0.407 4.820 4.350 0.105 0.000 0.267 348 E C -2.050 174.628 176.600 0.130 0.000 0.884 348 E CA -1.187 55.285 56.400 0.121 0.000 0.764 348 E CB 2.756 32.553 29.700 0.162 0.000 1.169 348 E HN 0.339 8.763 8.360 0.106 0.000 0.413 349 K N 0.000 120.466 120.400 0.110 0.000 2.780 349 K HA 0.000 4.413 4.320 0.155 0.000 0.191 349 K CA 0.000 56.355 56.287 0.113 0.000 0.838 349 K CB 0.000 32.544 32.500 0.073 0.000 1.064 349 K HN 0.000 8.307 8.250 0.096 0.000 0.543