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 1mzk_1_A DATA FIRST_RESID 177 DATA SEQUENCE LGSSWLFLEV IAGPAIGLQH AVNSTSSSKL PVKLGRVSPS DLALKDSEVS DATA SEQUENCE GKHAQITWNS TKFKWELVDM GSLNGTLVNS HSISHPDLGS RKWGNPVELA DATA SEQUENCE SDDIITLGTT TKVYVRISSQ NE 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 177 L HA 0.000 4.282 4.340 -0.097 0.000 0.249 177 L C 0.000 176.859 176.870 -0.018 0.000 1.165 177 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 177 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 178 G N -0.751 108.028 108.800 -0.035 0.000 2.499 178 G HA2 -0.221 3.783 3.960 0.073 0.000 0.474 178 G HA3 -0.221 3.766 3.960 0.044 0.000 0.474 178 G C -1.476 173.434 174.900 0.016 0.000 1.044 178 G CA 0.102 45.218 45.100 0.026 0.000 1.316 178 G HN 0.132 8.352 8.290 -0.116 0.000 0.617 179 S N 0.639 116.347 115.700 0.014 0.000 6.091 179 S HA -0.036 4.468 4.470 0.056 0.000 0.111 179 S C -1.692 172.962 174.600 0.089 0.000 1.151 179 S CA 0.507 58.733 58.200 0.043 0.000 1.412 179 S CB 0.268 63.482 63.200 0.023 0.000 2.012 179 S HN 0.185 8.490 8.310 -0.009 0.000 0.574 180 S N -0.372 115.375 115.700 0.077 0.000 2.806 180 S HA 0.477 5.082 4.470 0.226 0.000 0.306 180 S C -2.538 172.139 174.600 0.128 0.000 1.167 180 S CA -0.899 57.415 58.200 0.190 0.000 0.847 180 S CB 2.459 65.840 63.200 0.301 0.000 1.216 180 S HN -0.640 7.671 8.310 0.002 0.000 0.532 181 W N -1.105 120.295 121.300 0.165 0.000 3.439 181 W HA 0.230 5.055 4.660 -0.014 -0.174 0.323 181 W C -2.356 173.916 176.519 -0.410 0.000 1.174 181 W CA -0.669 56.621 57.345 -0.091 0.000 1.224 181 W CB 4.810 34.236 29.460 -0.057 0.000 1.348 181 W HN 0.205 8.593 8.180 0.347 0.000 0.498 182 L N 2.573 123.719 121.223 -0.128 0.000 2.346 182 L HA 0.750 4.983 4.340 -0.361 -0.110 0.276 182 L C -2.508 174.089 176.870 -0.454 0.000 1.006 182 L CA -1.471 53.204 54.840 -0.274 0.000 0.817 182 L CB 3.430 45.517 42.059 0.047 0.000 1.272 182 L HN 0.575 8.887 8.230 0.137 0.000 0.421 183 F N 2.480 122.485 119.950 0.091 0.000 2.569 183 F HA 0.530 5.277 4.527 0.121 -0.147 0.312 183 F C -1.942 173.801 175.800 -0.095 0.000 1.109 183 F CA -1.451 56.573 58.000 0.039 0.000 0.919 183 F CB 3.527 42.527 39.000 -0.001 0.000 1.211 183 F HN 1.157 9.368 8.300 0.066 0.128 0.446 184 L N -0.362 120.868 121.223 0.011 0.000 2.371 184 L HA 1.018 5.583 4.340 -0.034 -0.245 0.262 184 L C -1.375 175.516 176.870 0.035 0.000 1.006 184 L CA -1.479 53.304 54.840 -0.095 0.000 0.818 184 L CB 4.796 46.572 42.059 -0.473 0.000 1.354 184 L HN 0.778 8.948 8.230 0.068 0.101 0.415 185 E N 1.988 122.237 120.200 0.081 0.000 2.274 185 E HA 0.363 4.914 4.350 0.083 -0.151 0.269 185 E C -1.284 175.366 176.600 0.084 0.000 0.891 185 E CA -1.263 55.191 56.400 0.090 0.000 0.784 185 E CB 4.144 33.898 29.700 0.090 0.000 1.225 185 E HN 0.190 8.609 8.360 0.100 0.000 0.412 186 V N 8.124 128.078 119.914 0.067 0.000 2.458 186 V HA -0.295 3.963 4.120 0.056 -0.104 0.287 186 V C -0.423 175.688 176.094 0.027 0.000 1.009 186 V CA 2.423 64.752 62.300 0.050 0.000 1.091 186 V CB -0.490 31.358 31.823 0.043 0.000 0.960 186 V HN 1.192 9.306 8.190 0.070 0.119 0.476 187 I N 9.143 129.726 120.570 0.022 0.000 3.462 187 I HA 0.095 4.253 4.170 -0.021 0.000 0.290 187 I C -0.823 175.286 176.117 -0.014 0.000 1.236 187 I CA -0.511 60.785 61.300 -0.008 0.000 1.418 187 I CB 1.341 39.329 38.000 -0.019 0.000 1.102 187 I HN 1.050 9.160 8.210 0.036 0.122 0.441 188 A N -1.038 121.778 122.820 -0.007 0.000 2.686 188 A HA 0.320 4.631 4.320 -0.014 0.000 0.299 188 A C -2.169 175.406 177.584 -0.015 0.000 1.151 188 A CA 0.194 52.223 52.037 -0.013 0.000 0.851 188 A CB 1.295 20.286 19.000 -0.016 0.000 1.448 188 A HN -0.797 7.354 8.150 0.001 0.000 0.404 189 G N 0.096 108.888 108.800 -0.013 0.000 2.619 189 G HA2 0.386 4.331 3.960 -0.024 0.000 0.305 189 G HA3 0.386 4.334 3.960 -0.019 0.000 0.305 189 G C -2.530 172.363 174.900 -0.012 0.000 1.330 189 G CA -0.004 45.085 45.100 -0.018 0.000 0.789 189 G HN -0.430 7.855 8.290 -0.010 0.000 0.487 190 P HA 0.160 4.576 4.420 -0.006 0.000 0.258 190 P C -1.688 175.612 177.300 -0.000 0.000 1.559 190 P CA -0.270 62.827 63.100 -0.006 0.000 0.855 190 P CB -0.615 31.081 31.700 -0.007 0.000 1.594 191 A N -2.633 120.188 122.820 0.002 0.000 2.455 191 A HA 0.111 4.436 4.320 0.009 0.000 0.233 191 A C -0.563 177.028 177.584 0.012 0.000 0.968 191 A CA -0.407 51.635 52.037 0.009 0.000 1.189 191 A CB 0.994 20.003 19.000 0.015 0.000 1.175 191 A HN -0.932 7.082 8.150 -0.001 0.136 0.451 192 I N 0.163 120.736 120.570 0.006 0.000 3.192 192 I HA -0.545 3.629 4.170 0.008 0.000 0.314 192 I C 0.812 176.935 176.117 0.009 0.000 1.243 192 I CA 2.465 63.768 61.300 0.005 0.000 1.404 192 I CB -1.414 36.584 38.000 -0.004 0.000 1.374 192 I HN -0.615 7.596 8.210 0.001 0.000 0.522 193 G N 5.390 114.200 108.800 0.016 0.000 2.321 193 G HA2 -0.228 3.741 3.960 0.014 0.000 0.174 193 G HA3 -0.228 3.741 3.960 0.015 0.000 0.174 193 G C -1.317 173.604 174.900 0.035 0.000 1.008 193 G CA -0.430 44.682 45.100 0.019 0.000 0.739 193 G HN 0.014 8.316 8.290 0.021 0.000 0.502 194 L N -0.302 120.949 121.223 0.047 0.000 2.307 194 L HA 0.236 4.617 4.340 0.068 0.000 0.282 194 L C -1.365 175.559 176.870 0.091 0.000 1.051 194 L CA -0.776 54.105 54.840 0.069 0.000 0.804 194 L CB 0.951 43.053 42.059 0.072 0.000 1.197 194 L HN -0.690 7.565 8.230 0.042 0.000 0.431 195 Q N 0.874 120.743 119.800 0.115 0.000 2.394 195 Q HA 0.547 5.021 4.340 0.123 -0.060 0.273 195 Q C -1.557 174.579 176.000 0.227 0.000 1.089 195 Q CA -1.368 54.520 55.803 0.142 0.000 0.812 195 Q CB 4.280 33.089 28.738 0.118 0.000 1.353 195 Q HN 0.370 8.708 8.270 0.112 0.000 0.438 196 H N 1.514 120.684 119.070 0.167 0.000 2.759 196 H HA 0.342 5.007 4.556 0.182 0.000 0.354 196 H C -2.851 172.623 175.328 0.244 0.000 1.074 196 H CA -1.818 54.342 56.048 0.186 0.000 1.226 196 H CB 2.832 32.685 29.762 0.151 0.000 1.648 196 H HN 0.599 8.825 8.280 0.131 0.132 0.529 197 A N 4.975 128.119 122.820 0.540 0.000 2.569 197 A HA 0.735 5.357 4.320 0.416 -0.053 0.290 197 A C -2.557 175.386 177.584 0.597 0.000 1.136 197 A CA -1.238 51.115 52.037 0.526 0.000 0.710 197 A CB 3.255 22.535 19.000 0.468 0.000 1.303 197 A HN 0.225 8.668 8.150 0.489 0.000 0.413 198 V N -1.489 118.717 119.914 0.488 0.000 3.216 198 V HA 0.081 4.071 4.120 -0.217 0.000 0.273 198 V C -2.759 173.089 176.094 -0.409 0.000 1.664 198 V CA -0.565 61.716 62.300 -0.031 0.000 1.021 198 V CB 4.418 36.291 31.823 0.083 0.000 1.250 198 V HN 0.394 8.878 8.190 0.489 0.000 0.463 199 N N 3.966 122.210 118.700 -0.760 0.000 2.509 199 N HA 0.485 5.046 4.740 -0.706 -0.244 0.287 199 N C 1.297 176.801 175.510 -0.009 0.000 1.121 199 N CA -0.707 51.978 53.050 -0.609 0.000 0.977 199 N CB 1.142 39.191 38.487 -0.730 0.000 1.167 199 N HN 0.406 8.374 8.380 -0.688 0.000 0.476 200 S N 1.097 116.938 115.700 0.234 0.000 2.595 200 S HA -0.088 4.778 4.470 0.660 0.000 0.235 200 S C 0.492 175.088 174.600 -0.007 0.000 0.974 200 S CA 2.097 60.516 58.200 0.364 0.000 0.942 200 S CB -0.291 63.096 63.200 0.311 0.000 0.766 200 S HN 0.286 8.558 8.310 0.115 0.107 0.536 201 T N -0.798 113.700 114.554 -0.094 0.000 3.105 201 T HA 0.017 4.307 4.350 -0.100 0.000 0.253 201 T C -0.102 174.496 174.700 -0.169 0.000 1.047 201 T CA -1.172 60.858 62.100 -0.116 0.000 0.944 201 T CB 0.084 68.904 68.868 -0.080 0.000 1.016 201 T HN -0.212 7.864 8.240 -0.116 0.095 0.544 202 S N 2.225 117.778 115.700 -0.246 0.000 2.489 202 S HA 0.107 4.465 4.470 -0.187 0.000 0.277 202 S C -0.729 173.696 174.600 -0.292 0.000 1.230 202 S CA 0.385 58.433 58.200 -0.253 0.000 1.053 202 S CB 0.686 63.718 63.200 -0.280 0.000 0.955 202 S HN -0.536 7.438 8.310 -0.280 0.168 0.488 203 S N 5.841 121.415 115.700 -0.211 0.000 2.356 203 S HA -0.127 4.199 4.470 -0.240 0.000 0.179 203 S C 1.522 176.007 174.600 -0.191 0.000 0.940 203 S CA 1.819 59.899 58.200 -0.200 0.000 0.955 203 S CB 0.085 63.201 63.200 -0.140 0.000 0.861 203 S HN 0.310 8.520 8.310 -0.167 0.000 0.527 204 S N -0.217 115.400 115.700 -0.138 0.000 2.701 204 S HA 0.082 4.477 4.470 -0.124 0.000 0.220 204 S C -0.327 174.206 174.600 -0.111 0.000 0.954 204 S CA 1.180 59.311 58.200 -0.116 0.000 0.936 204 S CB -0.302 62.847 63.200 -0.085 0.000 0.777 204 S HN 0.090 8.328 8.310 -0.120 0.000 0.518 205 K N -3.908 116.411 120.400 -0.135 0.000 2.450 205 K HA 0.090 4.356 4.320 -0.089 0.000 0.206 205 K C -0.313 176.193 176.600 -0.156 0.000 1.148 205 K CA -0.097 56.120 56.287 -0.115 0.000 1.014 205 K CB -0.041 32.406 32.500 -0.088 0.000 0.966 205 K HN -0.308 7.745 8.250 -0.162 0.100 0.566 206 L N 1.334 122.409 121.223 -0.246 0.000 2.007 206 L HA 0.040 4.191 4.340 -0.316 0.000 0.205 206 L C -1.893 174.803 176.870 -0.291 0.000 1.073 206 L CA 1.860 56.480 54.840 -0.367 0.000 0.744 206 L CB -1.221 40.444 42.059 -0.656 0.000 0.898 206 L HN -0.923 7.154 8.230 -0.256 0.000 0.435 207 P HA -0.117 4.506 4.420 -0.134 -0.284 0.242 207 P C -0.404 176.829 177.300 -0.112 0.000 1.116 207 P CA -0.000 63.012 63.100 -0.146 0.000 0.954 207 P CB -1.388 30.253 31.700 -0.097 0.000 0.908 208 V N 4.653 124.486 119.914 -0.135 0.000 3.237 208 V HA -0.160 3.833 4.120 -0.212 0.000 0.305 208 V C 0.167 176.178 176.094 -0.137 0.000 1.096 208 V CA 0.601 62.757 62.300 -0.241 0.000 1.130 208 V CB 0.801 32.204 31.823 -0.700 0.000 1.048 208 V HN -0.062 8.069 8.190 -0.099 0.000 0.484 209 K N 2.351 122.674 120.400 -0.127 0.000 2.664 209 K HA 0.163 4.471 4.320 -0.020 0.000 0.234 209 K C -1.432 175.158 176.600 -0.017 0.000 0.980 209 K CA -0.811 55.452 56.287 -0.040 0.000 0.996 209 K CB 1.158 33.653 32.500 -0.009 0.000 1.190 209 K HN 0.115 8.262 8.250 -0.171 0.000 0.479 210 L N 3.189 124.419 121.223 0.010 0.000 2.319 210 L HA 0.060 4.432 4.340 0.052 0.000 0.280 210 L C -0.838 176.057 176.870 0.041 0.000 1.099 210 L CA -0.042 54.827 54.840 0.048 0.000 0.828 210 L CB 0.076 42.186 42.059 0.086 0.000 1.150 210 L HN 0.288 8.524 8.230 0.009 0.000 0.442 211 G N 0.902 109.726 108.800 0.039 0.000 2.559 211 G HA2 0.378 4.373 3.960 0.059 0.000 0.291 211 G HA3 0.378 4.466 3.960 0.040 -0.104 0.291 211 G C -1.732 173.187 174.900 0.032 0.000 1.424 211 G CA 0.576 45.701 45.100 0.042 0.000 0.786 211 G HN -0.028 8.286 8.290 0.039 0.000 0.485 212 R N 1.062 121.582 120.500 0.034 0.000 2.072 212 R HA -0.071 4.467 4.340 0.015 -0.189 0.221 212 R C -0.877 175.437 176.300 0.024 0.000 1.166 212 R CA 2.586 58.700 56.100 0.024 0.000 0.917 212 R CB 1.180 31.497 30.300 0.028 0.000 0.815 212 R HN 0.139 8.333 8.270 0.048 0.104 0.444 213 V N -2.496 117.434 119.914 0.026 0.000 2.447 213 V HA 0.165 4.298 4.120 0.022 0.000 0.292 213 V C -2.077 174.031 176.094 0.025 0.000 1.021 213 V CA -0.719 61.595 62.300 0.023 0.000 0.850 213 V CB -0.570 31.265 31.823 0.020 0.000 1.005 213 V HN -0.167 8.041 8.190 0.029 0.000 0.426 214 S N 6.348 122.062 115.700 0.024 0.000 2.690 214 S HA 0.238 4.722 4.470 0.023 0.000 0.264 214 S C -2.354 172.260 174.600 0.023 0.000 1.040 214 S CA -1.494 56.720 58.200 0.025 0.000 0.869 214 S CB -0.850 62.368 63.200 0.029 0.000 1.132 214 S HN -0.020 8.304 8.310 0.024 0.000 0.474 215 P HA -0.031 4.399 4.420 0.017 0.000 0.234 215 P C -0.175 177.135 177.300 0.017 0.000 1.162 215 P CA 0.337 63.448 63.100 0.019 0.000 0.759 215 P CB 0.261 31.971 31.700 0.017 0.000 0.813 216 S N -2.677 113.035 115.700 0.021 0.000 2.537 216 S HA -0.305 4.173 4.470 0.012 0.000 0.280 216 S C 0.143 174.750 174.600 0.012 0.000 1.335 216 S CA 1.589 59.799 58.200 0.016 0.000 1.025 216 S CB 0.692 63.905 63.200 0.023 0.000 0.836 216 S HN -0.466 7.744 8.310 0.024 0.115 0.523 217 D N 1.972 122.370 120.400 -0.002 0.000 2.213 217 D HA 0.001 4.649 4.640 0.013 0.000 0.205 217 D C -0.220 176.103 176.300 0.038 0.000 0.961 217 D CA 1.689 55.690 54.000 0.002 0.000 0.853 217 D CB 1.107 41.874 40.800 -0.054 0.000 0.967 217 D HN 0.240 8.476 8.370 -0.017 0.123 0.496 218 L N -0.171 121.080 121.223 0.046 0.000 2.313 218 L HA 0.256 4.647 4.340 0.085 0.000 0.283 218 L C -1.777 175.124 176.870 0.052 0.000 1.013 218 L CA -1.209 53.676 54.840 0.075 0.000 0.816 218 L CB 1.793 43.922 42.059 0.118 0.000 1.236 218 L HN -0.497 7.751 8.230 0.029 0.000 0.419 219 A N 5.145 127.994 122.820 0.048 0.000 2.922 219 A HA 0.202 4.636 4.320 0.031 -0.096 0.298 219 A C -0.417 177.184 177.584 0.027 0.000 1.588 219 A CA -0.805 51.253 52.037 0.034 0.000 1.288 219 A CB -0.495 18.524 19.000 0.031 0.000 1.130 219 A HN 0.564 8.746 8.150 0.054 0.000 0.557 220 L N 4.868 126.103 121.223 0.021 0.000 2.657 220 L HA 0.157 4.501 4.340 0.006 0.000 0.239 220 L C -0.214 176.654 176.870 -0.002 0.000 1.215 220 L CA -1.842 53.001 54.840 0.004 0.000 1.161 220 L CB -1.960 40.093 42.059 -0.011 0.000 1.436 220 L HN 0.920 9.063 8.230 0.024 0.101 0.414 221 K N 0.631 121.033 120.400 0.005 0.000 3.271 221 K HA -0.227 4.098 4.320 0.009 0.000 0.281 221 K C -1.024 175.574 176.600 -0.002 0.000 1.000 221 K CA 0.159 56.449 56.287 0.005 0.000 1.087 221 K CB -1.814 30.691 32.500 0.009 0.000 1.214 221 K HN -0.492 7.707 8.250 0.009 0.056 0.313 222 D N 1.466 121.858 120.400 -0.013 0.000 2.256 222 D HA 0.154 4.785 4.640 -0.014 0.000 0.240 222 D C 0.672 176.964 176.300 -0.012 0.000 1.062 222 D CA -1.847 52.141 54.000 -0.022 0.000 0.832 222 D CB 2.425 43.196 40.800 -0.048 0.000 1.135 222 D HN 0.271 8.540 8.370 -0.017 0.090 0.484 223 S N 7.578 123.277 115.700 -0.002 0.000 2.413 223 S HA -0.434 4.045 4.470 0.015 0.000 0.237 223 S C 0.960 175.572 174.600 0.020 0.000 1.044 223 S CA 3.548 61.754 58.200 0.010 0.000 1.024 223 S CB -0.141 63.064 63.200 0.009 0.000 0.829 223 S HN 0.627 8.934 8.310 -0.004 0.000 0.475 224 E N 0.378 120.579 120.200 0.003 0.000 2.097 224 E HA -0.245 4.132 4.350 0.045 0.000 0.196 224 E C 0.670 177.339 176.600 0.114 0.000 1.000 224 E CA 1.716 58.129 56.400 0.021 0.000 0.804 224 E CB -0.398 29.264 29.700 -0.064 0.000 0.740 224 E HN -0.116 8.198 8.360 -0.017 0.036 0.454 225 V N 1.276 121.230 119.914 0.066 0.000 2.304 225 V HA 0.186 4.611 4.120 0.508 0.000 0.262 225 V C -0.755 175.411 176.094 0.119 0.000 1.061 225 V CA -2.718 59.719 62.300 0.228 0.000 0.872 225 V CB 0.171 32.083 31.823 0.149 0.000 1.077 225 V HN -0.178 7.892 8.190 -0.009 0.114 0.480 226 S N 8.276 124.035 115.700 0.097 0.000 2.378 226 S HA -0.334 4.162 4.470 0.044 0.000 0.229 226 S C 0.518 175.145 174.600 0.045 0.000 1.052 226 S CA 2.377 60.608 58.200 0.052 0.000 1.084 226 S CB 0.195 63.415 63.200 0.033 0.000 0.950 226 S HN -0.155 8.223 8.310 0.112 0.000 0.440 227 G N -1.056 107.773 108.800 0.049 0.000 2.570 227 G HA2 0.188 4.171 3.960 0.038 0.000 0.213 227 G HA3 0.188 4.170 3.960 0.036 0.000 0.213 227 G C -2.030 172.897 174.900 0.046 0.000 1.391 227 G CA -0.057 45.068 45.100 0.041 0.000 0.533 227 G HN 0.151 8.475 8.290 0.054 -0.002 1.072 228 K N -1.099 119.325 120.400 0.040 0.000 2.535 228 K HA 0.343 4.693 4.320 0.050 0.000 0.250 228 K C -1.597 175.006 176.600 0.005 0.000 0.948 228 K CA -0.793 55.512 56.287 0.029 0.000 0.796 228 K CB 2.370 34.874 32.500 0.006 0.000 1.216 228 K HN -0.464 7.802 8.250 0.027 0.000 0.432 229 H N 3.374 122.393 119.070 -0.085 0.000 2.337 229 H HA 0.184 4.668 4.556 -0.119 0.000 0.311 229 H C -0.184 175.040 175.328 -0.173 0.000 1.054 229 H CA 2.776 58.755 56.048 -0.115 0.000 1.385 229 H CB 2.732 32.442 29.762 -0.087 0.000 1.437 229 H HN -0.211 8.149 8.280 0.133 0.000 0.553 230 A N -6.889 115.932 122.820 0.001 0.000 2.568 230 A HA 0.692 4.984 4.320 -0.231 -0.111 0.291 230 A C -2.567 174.994 177.584 -0.040 0.000 1.159 230 A CA -1.480 50.507 52.037 -0.085 0.000 0.679 230 A CB 3.193 22.185 19.000 -0.014 0.000 1.285 230 A HN -0.759 7.435 8.150 0.073 0.000 0.428 231 Q N -4.955 114.830 119.800 -0.025 0.000 2.737 231 Q HA 0.663 5.025 4.340 0.036 0.000 0.307 231 Q C -1.851 174.205 176.000 0.093 0.000 0.905 231 Q CA -1.358 54.461 55.803 0.027 0.000 0.753 231 Q CB 3.977 32.725 28.738 0.017 0.000 1.463 231 Q HN 0.143 8.383 8.270 -0.050 0.000 0.455 232 I N -2.605 118.034 120.570 0.116 0.000 2.730 232 I HA 0.461 4.881 4.170 0.212 -0.123 0.298 232 I C -1.542 174.664 176.117 0.149 0.000 1.089 232 I CA -1.258 60.169 61.300 0.212 0.000 1.041 232 I CB 4.147 42.381 38.000 0.390 0.000 1.235 232 I HN -0.047 8.191 8.210 0.047 0.000 0.423 233 T N 3.988 118.648 114.554 0.176 0.000 3.291 233 T HA 0.344 4.593 4.350 -0.169 0.000 0.344 233 T C -2.384 172.380 174.700 0.108 0.000 1.293 233 T CA -0.904 61.200 62.100 0.007 0.000 1.108 233 T CB 1.998 70.846 68.868 -0.035 0.000 1.231 233 T HN 0.618 9.010 8.240 0.253 0.000 0.474 234 W N 5.677 126.895 121.300 -0.137 0.000 2.929 234 W HA 0.401 4.993 4.660 -0.130 -0.010 0.345 234 W C -2.877 173.472 176.519 -0.283 0.000 1.151 234 W CA -2.357 54.837 57.345 -0.251 0.000 1.111 234 W CB 2.682 31.805 29.460 -0.562 0.000 1.449 234 W HN -0.051 7.750 8.180 -0.632 0.000 0.572 235 N N 0.613 119.341 118.700 0.047 0.000 2.342 235 N HA 0.307 4.991 4.740 -0.094 0.000 0.293 235 N C -0.565 174.959 175.510 0.023 0.000 1.026 235 N CA -0.502 52.532 53.050 -0.026 0.000 0.857 235 N CB 3.733 42.195 38.487 -0.042 0.000 1.256 235 N HN 0.499 8.831 8.380 0.098 0.107 0.484 236 S N 4.955 120.662 115.700 0.012 0.000 2.575 236 S HA 0.137 4.678 4.470 0.119 0.000 0.215 236 S C 0.611 175.258 174.600 0.079 0.000 0.966 236 S CA 1.034 59.275 58.200 0.068 0.000 0.911 236 S CB -0.251 62.974 63.200 0.042 0.000 0.780 236 S HN 0.618 8.904 8.310 -0.040 0.000 0.514 237 T N 1.960 116.522 114.554 0.013 0.000 2.809 237 T HA -0.153 4.219 4.350 0.036 0.000 0.260 237 T C 0.494 175.166 174.700 -0.046 0.000 1.039 237 T CA 3.508 65.609 62.100 0.002 0.000 1.141 237 T CB 0.332 69.179 68.868 -0.034 0.000 0.869 237 T HN -0.496 7.798 8.240 -0.017 -0.064 0.437 238 K N -0.763 119.515 120.400 -0.203 0.000 2.387 238 K HA 0.057 3.907 4.320 -0.784 0.000 0.203 238 K C -1.496 174.412 176.600 -1.153 0.000 1.030 238 K CA -0.974 54.928 56.287 -0.641 0.000 1.099 238 K CB 0.263 32.507 32.500 -0.426 0.000 0.863 238 K HN -0.193 7.973 8.250 -0.140 0.000 0.529 239 F N -6.071 113.908 119.950 0.048 0.000 2.635 239 F HA -0.363 4.275 4.527 0.015 -0.101 0.228 239 F C -1.219 174.663 175.800 0.137 0.000 1.029 239 F CA -0.574 57.468 58.000 0.071 0.000 0.907 239 F CB -2.714 36.349 39.000 0.105 0.000 0.893 239 F HN -0.603 7.594 8.300 0.000 0.103 0.845 240 K N -0.543 119.899 120.400 0.071 0.000 2.469 240 K HA 0.405 4.990 4.320 0.442 0.000 0.254 240 K C -2.444 174.266 176.600 0.184 0.000 0.939 240 K CA -1.768 54.642 56.287 0.205 0.000 0.812 240 K CB 3.822 36.358 32.500 0.059 0.000 1.301 240 K HN 0.112 8.355 8.250 -0.012 0.000 0.433 241 W N 1.927 123.271 121.300 0.073 0.000 2.424 241 W HA 0.473 5.372 4.660 0.398 0.000 0.318 241 W C -1.252 175.349 176.519 0.137 0.000 1.016 241 W CA -1.932 55.503 57.345 0.151 0.000 1.268 241 W CB 1.215 30.623 29.460 -0.085 0.000 1.297 241 W HN -0.244 8.577 8.180 0.635 -0.259 0.428 242 E N 1.295 121.708 120.200 0.354 0.000 2.317 242 E HA 0.935 5.593 4.350 0.216 -0.179 0.270 242 E C -1.133 175.599 176.600 0.221 0.000 0.885 242 E CA -1.812 54.730 56.400 0.235 0.000 0.760 242 E CB 4.529 34.328 29.700 0.164 0.000 1.227 242 E HN 0.074 8.655 8.360 0.368 0.000 0.434 243 L N -0.792 120.535 121.223 0.173 0.000 2.330 243 L HA 0.833 5.348 4.340 0.159 -0.079 0.271 243 L C -1.960 174.962 176.870 0.087 0.000 1.013 243 L CA -1.521 53.404 54.840 0.142 0.000 0.816 243 L CB 2.286 44.428 42.059 0.138 0.000 1.287 243 L HN 1.095 9.339 8.230 0.154 0.079 0.435 244 V N -1.048 118.886 119.914 0.034 0.000 3.046 244 V HA 0.304 4.414 4.120 -0.017 0.000 0.316 244 V C -1.996 173.935 176.094 -0.271 0.000 1.104 244 V CA -2.389 59.867 62.300 -0.072 0.000 1.006 244 V CB 4.674 36.512 31.823 0.026 0.000 1.058 244 V HN 0.119 8.332 8.190 0.037 0.000 0.440 245 D N 4.913 125.076 120.400 -0.396 0.000 2.460 245 D HA 0.407 4.966 4.640 -0.350 -0.129 0.232 245 D C -1.102 174.753 176.300 -0.741 0.000 1.079 245 D CA -1.251 52.497 54.000 -0.421 0.000 0.864 245 D CB 1.078 41.766 40.800 -0.187 0.000 1.048 245 D HN -0.222 7.949 8.370 -0.333 0.000 0.523 246 M N 4.043 123.077 119.600 -0.943 0.000 2.266 246 M HA 0.130 3.796 4.480 -1.357 0.000 0.340 246 M C -0.091 175.969 176.300 -0.400 0.000 1.486 246 M CA -0.319 54.368 55.300 -1.022 0.000 1.209 246 M CB -0.799 31.175 32.600 -1.043 0.000 1.714 246 M HN -0.463 7.380 8.290 -0.744 0.000 0.459 247 G N 4.753 113.432 108.800 -0.202 0.000 2.372 247 G HA2 -0.418 3.724 3.960 -0.058 0.000 0.290 247 G HA3 -0.418 3.495 3.960 -0.079 0.000 0.290 247 G C 0.135 174.887 174.900 -0.246 0.000 0.965 247 G CA 0.353 45.378 45.100 -0.125 0.000 1.263 247 G HN 0.165 8.378 8.290 -0.129 0.000 0.498 248 S N 1.970 117.516 115.700 -0.256 0.000 4.053 248 S HA -0.195 3.868 4.470 -0.680 0.000 0.184 248 S C 0.476 174.923 174.600 -0.254 0.000 1.324 248 S CA -0.342 57.641 58.200 -0.361 0.000 0.956 248 S CB -1.155 61.943 63.200 -0.171 0.000 1.503 248 S HN -0.212 7.988 8.310 -0.184 0.000 0.440 249 L N 1.119 122.184 121.223 -0.264 0.000 1.963 249 L HA -0.322 3.985 4.340 -0.054 0.000 0.220 249 L C 1.146 177.995 176.870 -0.035 0.000 1.076 249 L CA 2.202 56.982 54.840 -0.101 0.000 0.772 249 L CB -0.889 41.136 42.059 -0.056 0.000 0.892 249 L HN -0.148 7.816 8.230 -0.340 0.062 0.435 250 N N -2.509 116.197 118.700 0.010 0.000 2.300 250 N HA -0.089 4.700 4.740 0.082 0.000 0.179 250 N C 0.260 175.792 175.510 0.036 0.000 1.016 250 N CA 1.053 54.178 53.050 0.126 0.000 0.876 250 N CB 1.619 40.262 38.487 0.260 0.000 0.979 250 N HN 0.023 8.382 8.380 -0.036 0.000 0.432 251 G N -2.325 106.425 108.800 -0.083 0.000 2.712 251 G HA2 -0.278 3.521 3.960 -0.367 0.000 0.686 251 G HA3 -0.278 2.978 3.960 -1.172 0.000 0.686 251 G C -1.865 172.639 174.900 -0.659 0.000 1.181 251 G CA -0.492 44.215 45.100 -0.655 0.000 0.762 251 G HN -0.929 7.173 8.290 -0.175 0.083 0.641 252 T N 4.664 118.849 114.554 -0.616 0.000 2.842 252 T HA 0.642 5.194 4.350 -0.077 -0.247 0.308 252 T C -0.399 174.347 174.700 0.077 0.000 1.041 252 T CA -0.274 61.756 62.100 -0.118 0.000 0.964 252 T CB 0.752 69.647 68.868 0.045 0.000 0.972 252 T HN -0.185 7.911 8.240 -0.508 -0.161 0.460 253 L N 4.725 126.007 121.223 0.099 0.000 2.275 253 L HA 0.439 5.108 4.340 0.360 -0.113 0.288 253 L C -1.246 175.713 176.870 0.149 0.000 1.046 253 L CA -1.239 53.750 54.840 0.249 0.000 0.805 253 L CB 0.349 42.564 42.059 0.260 0.000 1.193 253 L HN 0.877 9.009 8.230 -0.003 0.096 0.426 254 V N 3.286 123.293 119.914 0.154 0.000 2.439 254 V HA 0.258 4.592 4.120 0.087 -0.162 0.282 254 V C 0.528 176.691 176.094 0.114 0.000 1.039 254 V CA -0.824 61.543 62.300 0.111 0.000 0.913 254 V CB 1.549 33.429 31.823 0.095 0.000 0.983 254 V HN 0.495 8.720 8.190 0.184 0.075 0.460 255 N N 6.826 125.570 118.700 0.072 0.000 2.710 255 N HA -0.402 4.363 4.740 0.042 0.000 0.249 255 N C -0.315 175.224 175.510 0.047 0.000 1.059 255 N CA 1.242 54.325 53.050 0.055 0.000 0.720 255 N CB -0.988 37.530 38.487 0.051 0.000 0.983 255 N HN 1.153 9.446 8.380 0.056 0.120 0.544 256 S N -5.155 110.580 115.700 0.059 0.000 3.748 256 S HA -0.491 4.012 4.470 0.054 0.000 0.329 256 S C -1.821 172.798 174.600 0.032 0.000 1.104 256 S CA 1.854 60.072 58.200 0.029 0.000 0.954 256 S CB -0.180 63.002 63.200 -0.029 0.000 0.910 256 S HN 0.184 8.522 8.310 0.073 0.016 0.494 257 H N -0.080 119.029 119.070 0.064 0.000 3.108 257 H HA 0.206 4.787 4.556 0.042 0.000 0.329 257 H C -1.030 174.343 175.328 0.075 0.000 0.978 257 H CA -1.475 54.604 56.048 0.052 0.000 1.413 257 H CB 2.213 31.993 29.762 0.030 0.000 1.670 257 H HN -0.441 7.917 8.280 0.198 0.040 0.512 258 S N 5.686 121.518 115.700 0.220 0.000 2.858 258 S HA -0.219 4.491 4.470 0.401 0.000 0.328 258 S C 0.147 174.688 174.600 -0.099 0.000 1.149 258 S CA 1.328 59.535 58.200 0.011 0.000 1.421 258 S CB -1.109 61.736 63.200 -0.592 0.000 1.461 258 S HN 0.453 8.919 8.310 0.261 0.000 0.587 259 I N -2.746 117.850 120.570 0.042 0.000 3.226 259 I HA 0.198 4.321 4.170 -0.079 0.000 0.277 259 I C 0.020 176.143 176.117 0.010 0.000 1.243 259 I CA -0.186 61.111 61.300 -0.005 0.000 1.459 259 I CB -0.143 37.877 38.000 0.033 0.000 1.093 259 I HN -0.183 8.107 8.210 0.152 0.011 0.453 260 S N -2.782 112.963 115.700 0.076 0.000 2.679 260 S HA 0.145 4.630 4.470 0.025 0.000 0.258 260 S C -0.829 173.821 174.600 0.083 0.000 1.068 260 S CA -0.144 58.093 58.200 0.061 0.000 1.115 260 S CB 1.731 64.962 63.200 0.051 0.000 1.078 260 S HN -0.666 7.757 8.310 0.188 0.000 0.603 261 H N -2.186 116.874 119.070 -0.017 0.000 2.507 261 H HA 0.647 5.182 4.556 -0.036 0.000 0.281 261 H C -1.863 173.462 175.328 -0.005 0.000 1.160 261 H CA -3.050 52.986 56.048 -0.020 0.000 0.981 261 H CB -1.538 28.213 29.762 -0.017 0.000 1.665 261 H HN -0.246 8.113 8.280 0.133 0.000 0.554 262 P HA -0.029 4.236 4.420 -0.259 0.000 0.242 262 P C -1.066 176.188 177.300 -0.076 0.000 1.197 262 P CA 0.309 63.306 63.100 -0.172 0.000 0.765 262 P CB 0.158 31.785 31.700 -0.122 0.000 0.936 263 D N -0.661 119.722 120.400 -0.029 0.000 2.402 263 D HA 0.148 4.783 4.640 -0.008 0.000 0.252 263 D C -0.129 176.182 176.300 0.019 0.000 1.294 263 D CA -0.999 53.000 54.000 -0.003 0.000 0.948 263 D CB 0.903 41.704 40.800 0.001 0.000 1.202 263 D HN -0.305 7.984 8.370 -0.017 0.071 0.561 264 L N 4.943 126.181 121.223 0.026 0.000 1.908 264 L HA -0.295 4.075 4.340 0.049 0.000 0.227 264 L C 2.654 179.538 176.870 0.023 0.000 1.087 264 L CA 2.178 57.039 54.840 0.035 0.000 0.797 264 L CB -0.769 41.312 42.059 0.037 0.000 0.893 264 L HN 0.418 8.660 8.230 0.019 0.000 0.432 265 G N -4.102 104.710 108.800 0.019 0.000 2.626 265 G HA2 -0.417 3.552 3.960 0.016 0.000 0.224 265 G HA3 -0.417 3.552 3.960 0.015 0.000 0.224 265 G C 0.839 175.750 174.900 0.017 0.000 1.095 265 G CA 1.856 46.966 45.100 0.016 0.000 0.738 265 G HN 0.389 8.691 8.290 0.019 0.000 0.600 266 S N -0.516 115.194 115.700 0.018 0.000 2.368 266 S HA -0.218 4.265 4.470 0.022 0.000 0.224 266 S C 0.526 175.142 174.600 0.027 0.000 1.029 266 S CA 1.866 60.080 58.200 0.022 0.000 0.988 266 S CB 0.329 63.542 63.200 0.022 0.000 0.838 266 S HN -0.608 7.795 8.310 0.017 -0.083 0.462 267 R N -3.795 116.718 120.500 0.021 0.000 3.826 267 R HA -0.451 3.886 4.340 -0.004 0.000 0.295 267 R C -0.418 175.902 176.300 0.034 0.000 1.200 267 R CA 0.857 56.964 56.100 0.013 0.000 0.818 267 R CB -2.429 27.878 30.300 0.010 0.000 1.216 267 R HN 0.162 8.338 8.270 0.020 0.105 0.513 268 K N -1.739 118.691 120.400 0.050 0.000 2.494 268 K HA -0.187 4.200 4.320 0.112 0.000 0.273 268 K C 1.030 177.704 176.600 0.124 0.000 0.970 268 K CA 0.980 57.323 56.287 0.093 0.000 0.963 268 K CB 0.582 33.129 32.500 0.079 0.000 0.913 268 K HN -0.507 7.710 8.250 0.039 0.056 0.502 269 W N 2.865 124.163 121.300 -0.004 0.000 2.465 269 W HA -0.199 4.609 4.660 -0.008 -0.152 0.268 269 W C -0.030 176.494 176.519 0.008 0.000 1.242 269 W CA 1.379 58.722 57.345 -0.003 0.000 1.248 269 W CB 0.753 30.210 29.460 -0.005 0.000 1.118 269 W HN 0.356 8.729 8.180 0.321 0.000 0.587 270 G N -3.369 105.544 108.800 0.188 0.000 2.846 270 G HA2 -0.462 3.554 3.960 0.092 0.000 0.660 270 G HA3 -0.462 3.519 3.960 0.034 0.000 0.660 270 G C -1.709 173.300 174.900 0.182 0.000 1.464 270 G CA -0.216 44.951 45.100 0.111 0.000 0.891 270 G HN -0.436 7.945 8.290 0.212 0.037 0.552 271 N N 0.095 118.864 118.700 0.116 0.000 2.443 271 N HA 0.345 5.188 4.740 0.171 0.000 0.295 271 N C -1.879 173.694 175.510 0.104 0.000 1.076 271 N CA -2.528 50.595 53.050 0.121 0.000 0.919 271 N CB 0.803 39.336 38.487 0.077 0.000 1.176 271 N HN 0.147 8.573 8.380 0.077 0.000 0.487 272 P HA -0.178 4.458 4.420 0.117 -0.146 0.260 272 P C -1.071 176.285 177.300 0.093 0.000 1.185 272 P CA 0.135 63.303 63.100 0.114 0.000 0.763 272 P CB 0.194 31.967 31.700 0.121 0.000 0.776 273 V N 5.456 125.425 119.914 0.091 0.000 2.439 273 V HA -0.014 4.145 4.120 0.066 0.000 0.282 273 V C -0.508 175.649 176.094 0.104 0.000 1.039 273 V CA -0.726 61.622 62.300 0.081 0.000 0.913 273 V CB 1.781 33.645 31.823 0.069 0.000 0.983 273 V HN 1.045 9.203 8.190 0.093 0.088 0.460 274 E N 8.490 128.748 120.200 0.097 0.000 2.290 274 E HA 0.203 4.796 4.350 0.170 -0.141 0.277 274 E C -0.629 176.026 176.600 0.092 0.000 1.035 274 E CA -0.149 56.325 56.400 0.123 0.000 0.873 274 E CB 0.652 30.420 29.700 0.114 0.000 1.029 274 E HN 0.306 8.712 8.360 0.076 0.000 0.419 275 L N 1.089 122.374 121.223 0.103 0.000 2.431 275 L HA 0.370 4.723 4.340 0.022 0.000 0.260 275 L C -1.931 174.902 176.870 -0.062 0.000 1.098 275 L CA -1.894 52.964 54.840 0.029 0.000 0.800 275 L CB 0.975 43.060 42.059 0.044 0.000 1.210 275 L HN 0.585 8.809 8.230 0.170 0.108 0.465 276 A N -2.431 120.317 122.820 -0.120 0.000 2.566 276 A HA 0.277 4.442 4.320 -0.260 0.000 0.292 276 A C -0.915 176.528 177.584 -0.234 0.000 1.112 276 A CA -1.139 50.785 52.037 -0.187 0.000 0.707 276 A CB 2.773 21.704 19.000 -0.115 0.000 1.302 276 A HN -0.126 8.036 8.150 -0.102 -0.073 0.409 277 S N -0.292 115.254 115.700 -0.255 0.000 2.525 277 S HA -0.253 4.162 4.470 -0.283 -0.115 0.285 277 S C 0.121 174.584 174.600 -0.228 0.000 1.283 277 S CA 1.112 59.164 58.200 -0.246 0.000 1.072 277 S CB -0.326 62.755 63.200 -0.197 0.000 0.867 277 S HN 0.106 8.260 8.310 -0.259 0.000 0.492 278 D N 0.724 120.913 120.400 -0.353 0.000 2.954 278 D HA -0.409 3.854 4.640 -0.627 0.000 0.200 278 D C -1.010 175.065 176.300 -0.375 0.000 1.022 278 D CA 2.020 55.793 54.000 -0.378 0.000 1.003 278 D CB -0.517 40.224 40.800 -0.098 0.000 1.073 278 D HN 0.658 8.763 8.370 -0.440 0.000 0.438 279 D N -1.471 118.713 120.400 -0.360 0.000 2.398 279 D HA 0.095 4.667 4.640 -0.113 0.000 0.264 279 D C -0.680 175.494 176.300 -0.211 0.000 1.263 279 D CA 1.232 55.110 54.000 -0.203 0.000 1.037 279 D CB 1.511 42.230 40.800 -0.135 0.000 1.101 279 D HN -0.433 7.656 8.370 -0.373 0.057 0.551 280 I N -8.716 111.822 120.570 -0.054 0.000 2.731 280 I HA 0.440 4.764 4.170 0.017 -0.144 0.289 280 I C -1.650 174.494 176.117 0.045 0.000 1.399 280 I CA -0.622 60.697 61.300 0.032 0.000 1.048 280 I CB 3.287 41.364 38.000 0.129 0.000 1.345 280 I HN -0.177 8.016 8.210 -0.028 0.000 0.425 281 I N 1.285 121.886 120.570 0.052 0.000 2.562 281 I HA 0.933 5.348 4.170 0.061 -0.209 0.301 281 I C -0.090 176.051 176.117 0.041 0.000 1.003 281 I CA -2.057 59.276 61.300 0.054 0.000 1.127 281 I CB 2.919 40.955 38.000 0.059 0.000 1.304 281 I HN 0.820 9.065 8.210 0.057 0.000 0.446 282 T N 5.470 120.039 114.554 0.025 0.000 2.965 282 T HA 0.674 5.260 4.350 -0.025 -0.251 0.306 282 T C -0.343 174.317 174.700 -0.066 0.000 0.991 282 T CA -0.782 61.308 62.100 -0.016 0.000 1.001 282 T CB 1.740 70.606 68.868 -0.002 0.000 0.984 282 T HN 0.338 8.601 8.240 0.039 0.000 0.446 283 L N 1.515 122.651 121.223 -0.145 0.000 3.096 283 L HA 0.689 5.191 4.340 -0.064 -0.200 0.247 283 L C -1.153 175.234 176.870 -0.806 0.000 1.321 283 L CA -2.097 52.562 54.840 -0.301 0.000 1.044 283 L CB -1.737 40.191 42.059 -0.219 0.000 1.434 283 L HN -0.089 8.060 8.230 -0.136 0.000 0.533 284 G N 0.136 108.719 108.800 -0.361 0.000 2.586 284 G HA2 0.041 3.956 3.960 -0.225 0.000 0.105 284 G HA3 0.041 4.085 3.960 -0.319 -0.275 0.105 284 G C -1.427 173.409 174.900 -0.106 0.000 1.129 284 G CA -0.044 44.892 45.100 -0.273 0.000 1.127 284 G HN -0.877 7.227 8.290 -0.207 0.061 0.532 285 T N 0.709 115.215 114.554 -0.080 0.000 2.939 285 T HA -0.074 4.263 4.350 -0.023 0.000 0.254 285 T C 0.781 175.460 174.700 -0.034 0.000 1.041 285 T CA 1.740 63.817 62.100 -0.038 0.000 1.142 285 T CB 0.921 69.774 68.868 -0.026 0.000 0.874 285 T HN 0.205 8.386 8.240 -0.098 0.000 0.452 286 T N -0.801 113.726 114.554 -0.045 0.000 3.252 286 T HA 0.136 4.472 4.350 -0.025 0.000 0.295 286 T C -1.705 172.973 174.700 -0.037 0.000 0.897 286 T CA -0.299 61.781 62.100 -0.032 0.000 0.905 286 T CB 0.557 69.411 68.868 -0.022 0.000 1.202 286 T HN -0.017 8.187 8.240 -0.060 0.000 0.592 287 T N 5.983 120.500 114.554 -0.061 0.000 2.771 287 T HA -0.049 4.503 4.350 -0.037 -0.224 0.277 287 T C -0.936 173.740 174.700 -0.041 0.000 0.919 287 T CA 1.336 63.402 62.100 -0.057 0.000 1.163 287 T CB -0.723 68.090 68.868 -0.093 0.000 0.876 287 T HN -0.385 7.805 8.240 -0.083 0.000 0.545 288 K N 7.771 128.166 120.400 -0.009 0.000 2.376 288 K HA 0.761 5.314 4.320 0.012 -0.225 0.257 288 K C -1.690 174.938 176.600 0.046 0.000 0.939 288 K CA -1.601 54.696 56.287 0.018 0.000 0.809 288 K CB 3.598 36.114 32.500 0.026 0.000 1.121 288 K HN -0.197 8.049 8.250 -0.007 0.000 0.425 289 V N 4.942 124.894 119.914 0.064 0.000 2.435 289 V HA 0.408 4.760 4.120 0.090 -0.178 0.290 289 V C -1.171 175.004 176.094 0.135 0.000 1.030 289 V CA -1.632 60.722 62.300 0.089 0.000 0.881 289 V CB 1.320 33.189 31.823 0.076 0.000 0.983 289 V HN 0.776 8.896 8.190 0.054 0.103 0.445 290 Y N 8.310 128.603 120.300 -0.013 0.000 2.359 290 Y HA 0.026 4.567 4.550 -0.015 0.000 0.330 290 Y C -1.070 174.813 175.900 -0.030 0.000 1.143 290 Y CA -0.378 57.711 58.100 -0.019 0.000 1.318 290 Y CB 1.685 40.133 38.460 -0.020 0.000 1.234 290 Y HN 0.808 9.117 8.280 0.229 0.108 0.522 291 V N 6.700 126.375 119.914 -0.397 0.000 2.347 291 V HA 0.142 4.145 4.120 -0.196 0.000 0.280 291 V C -1.264 174.589 176.094 -0.402 0.000 1.021 291 V CA -1.233 60.881 62.300 -0.310 0.000 0.847 291 V CB -0.452 31.240 31.823 -0.218 0.000 0.990 291 V HN 0.076 7.889 8.190 -0.629 0.000 0.444 292 R N 6.391 126.762 120.500 -0.215 0.000 2.686 292 R HA 0.475 4.679 4.340 -0.227 0.000 0.286 292 R C -2.448 173.795 176.300 -0.095 0.000 0.969 292 R CA -2.400 53.619 56.100 -0.135 0.000 0.898 292 R CB 4.726 35.036 30.300 0.017 0.000 1.183 292 R HN 0.850 9.039 8.270 -0.135 0.000 0.456 293 I N 3.413 123.878 120.570 -0.175 0.000 2.500 293 I HA 0.367 4.486 4.170 -0.286 -0.121 0.286 293 I C -1.406 174.628 176.117 -0.138 0.000 1.063 293 I CA -0.767 60.333 61.300 -0.334 0.000 1.062 293 I CB 2.451 39.931 38.000 -0.868 0.000 1.223 293 I HN 0.261 8.367 8.210 -0.173 0.000 0.435 294 S N 6.061 121.830 115.700 0.115 0.000 2.568 294 S HA 0.442 4.942 4.470 0.050 0.000 0.293 294 S C -1.502 173.243 174.600 0.242 0.000 1.089 294 S CA -2.439 55.869 58.200 0.181 0.000 0.945 294 S CB 2.851 66.207 63.200 0.260 0.000 1.077 294 S HN 0.778 9.133 8.310 0.232 0.095 0.485 295 S N 1.785 117.590 115.700 0.175 0.000 2.646 295 S HA 0.210 4.822 4.470 0.237 0.000 0.273 295 S C -0.486 174.271 174.600 0.263 0.000 1.168 295 S CA -0.456 57.865 58.200 0.203 0.000 1.013 295 S CB 1.390 64.662 63.200 0.119 0.000 1.098 295 S HN 0.256 8.634 8.310 0.113 0.000 0.544 296 Q N -0.496 119.446 119.800 0.236 0.000 2.331 296 Q HA 0.204 4.664 4.340 0.199 0.000 0.249 296 Q C -1.763 174.334 176.000 0.162 0.000 0.913 296 Q CA 0.620 56.566 55.803 0.239 0.000 0.874 296 Q CB 2.618 31.599 28.738 0.405 0.000 1.384 296 Q HN 0.350 8.736 8.270 0.194 0.000 0.427 297 N N 4.276 123.047 118.700 0.117 0.000 2.439 297 N HA 0.119 4.908 4.740 0.082 0.000 0.243 297 N C -0.319 175.241 175.510 0.084 0.000 1.088 297 N CA 0.245 53.347 53.050 0.085 0.000 0.940 297 N CB 0.079 38.602 38.487 0.061 0.000 1.180 297 N HN 0.210 8.656 8.380 0.110 0.000 0.505 298 E N 0.000 120.251 120.200 0.085 0.000 2.725 298 E HA 0.000 4.395 4.350 0.074 0.000 0.291 298 E CA 0.000 56.447 56.400 0.078 0.000 0.976 298 E CB 0.000 29.757 29.700 0.096 0.000 0.812 298 E HN 0.000 8.411 8.360 0.085 0.000 0.440