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 2aph_1_A DATA FIRST_RESID 177 DATA SEQUENCE VcPNIIKRSA WEARETHcPK MNLPAKYVII IHTAGTScTV STDcQTVVRN DATA SEQUENCE IQSFHMDTRN FcDIGYHFLV GQDGGVYEGV GWHIQGSHTY GFNDIALGIA DATA SEQUENCE FIGYFVEKPP NAAALEAAQD LIQcAVVEGY LTPNYLLMGH SDVVNILSPG DATA SEQUENCE QALYNIISTW PHFKH 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 177 V C 0.000 176.073 176.094 -0.035 0.000 1.182 177 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 177 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 178 c N 4.571 123.157 118.600 -0.023 0.000 2.593 178 c HA 0.662 5.232 4.570 0.001 0.000 0.409 178 c C -1.641 172.444 174.090 -0.008 0.000 1.304 178 c CA -0.172 56.153 56.329 -0.006 0.000 2.007 178 c CB -0.134 42.397 42.510 0.035 0.000 2.614 178 c HN 0.766 8.996 8.230 -0.000 0.000 0.585 179 P HA 0.101 4.521 4.420 -0.000 0.000 0.270 179 P C 0.306 177.592 177.300 -0.023 0.000 1.223 179 P CA 0.119 63.196 63.100 -0.039 0.000 0.785 179 P CB 0.625 32.282 31.700 -0.071 0.000 0.923 180 N N 1.199 119.882 118.700 -0.029 0.000 2.027 180 N HA -0.171 4.570 4.740 0.001 0.000 0.200 180 N C 0.318 175.825 175.510 -0.006 0.000 1.042 180 N CA 1.408 54.448 53.050 -0.017 0.000 0.871 180 N CB -0.620 37.847 38.487 -0.032 0.000 1.063 180 N HN 0.521 8.901 8.380 -0.000 0.000 0.438 181 I N -0.659 119.882 120.570 -0.048 0.000 7.870 181 I HA -0.238 3.932 4.170 0.001 0.000 0.126 181 I C -1.140 174.971 176.117 -0.011 0.000 1.847 181 I CA -0.033 61.254 61.300 -0.022 0.000 2.037 181 I CB -0.694 37.350 38.000 0.075 0.000 3.728 181 I HN 0.089 8.299 8.210 -0.000 0.000 0.169 182 I N 7.494 128.014 120.570 -0.084 0.000 2.352 182 I HA 0.213 4.384 4.170 0.001 0.000 0.290 182 I C 0.727 176.947 176.117 0.171 0.000 1.036 182 I CA -0.200 61.096 61.300 -0.007 0.000 1.336 182 I CB 0.724 38.622 38.000 -0.170 0.000 1.407 182 I HN 0.347 8.557 8.210 -0.000 0.000 0.497 183 K N 5.671 126.157 120.400 0.142 0.000 2.107 183 K HA 0.363 4.683 4.320 0.001 0.000 0.251 183 K C 0.871 177.459 176.600 -0.020 0.000 1.012 183 K CA -0.672 55.678 56.287 0.104 0.000 0.920 183 K CB 0.865 33.386 32.500 0.036 0.000 1.033 183 K HN 0.418 8.668 8.250 -0.000 0.000 0.478 184 R N 0.566 120.932 120.500 -0.223 0.000 2.117 184 R HA -0.203 4.137 4.340 0.001 0.000 0.243 184 R C 2.369 178.180 176.300 -0.816 0.000 1.143 184 R CA 2.165 57.727 56.100 -0.897 0.000 0.968 184 R CB -0.444 29.495 30.300 -0.601 0.000 0.863 184 R HN 0.783 9.053 8.270 -0.000 0.000 0.444 185 S N 0.601 116.080 115.700 -0.369 0.000 2.382 185 S HA -0.122 4.349 4.470 0.001 0.000 0.228 185 S C 2.243 176.743 174.600 -0.168 0.000 1.027 185 S CA 0.972 59.030 58.200 -0.237 0.000 0.991 185 S CB -0.278 62.850 63.200 -0.120 0.000 0.823 185 S HN 0.398 8.708 8.310 -0.000 0.000 0.469 186 A N 2.154 124.917 122.820 -0.096 0.000 1.902 186 A HA -0.033 4.287 4.320 0.001 0.000 0.217 186 A C 1.999 179.662 177.584 0.133 0.000 1.181 186 A CA 1.211 53.275 52.037 0.044 0.000 0.623 186 A CB -1.055 18.021 19.000 0.126 0.000 0.818 186 A HN 0.978 9.128 8.150 -0.000 0.000 0.443 187 W N -0.374 120.968 121.300 0.070 0.000 3.325 187 W HA 0.441 5.101 4.660 0.001 0.000 0.370 187 W C -0.696 175.843 176.519 0.033 0.000 1.169 187 W CA 0.176 57.557 57.345 0.061 0.000 1.874 187 W CB -1.017 28.490 29.460 0.078 0.000 1.076 187 W HN 0.525 8.705 8.180 -0.000 0.000 0.684 188 E N 0.699 120.838 120.200 -0.102 0.000 2.230 188 E HA -0.137 4.213 4.350 0.001 0.000 0.206 188 E C 0.438 176.905 176.600 -0.222 0.000 1.309 188 E CA 0.407 56.727 56.400 -0.132 0.000 0.697 188 E CB -1.392 28.311 29.700 0.005 0.000 1.146 188 E HN 0.355 8.715 8.360 -0.000 0.000 0.363 189 A N 1.754 124.189 122.820 -0.642 0.000 2.425 189 A HA 0.341 4.661 4.320 0.001 0.000 0.249 189 A C 0.594 178.024 177.584 -0.257 0.000 1.084 189 A CA -0.138 51.499 52.037 -0.666 0.000 0.781 189 A CB 0.495 18.753 19.000 -1.238 0.000 1.019 189 A HN 0.327 8.477 8.150 -0.000 0.000 0.490 190 R N 0.987 121.433 120.500 -0.090 0.000 2.643 190 R HA 0.195 4.536 4.340 0.001 0.000 0.270 190 R C -0.441 175.828 176.300 -0.051 0.000 1.061 190 R CA -0.091 55.986 56.100 -0.038 0.000 1.107 190 R CB 0.349 30.659 30.300 0.017 0.000 0.999 190 R HN 0.736 9.006 8.270 -0.000 0.000 0.460 191 E N 0.796 120.976 120.200 -0.034 0.000 2.331 191 E HA 0.139 4.489 4.350 0.001 0.000 0.272 191 E C -0.322 176.285 176.600 0.011 0.000 1.036 191 E CA 0.207 56.595 56.400 -0.021 0.000 0.864 191 E CB 1.253 30.944 29.700 -0.015 0.000 1.035 191 E HN 0.638 8.998 8.360 -0.000 0.000 0.408 192 T N -0.109 114.462 114.554 0.028 0.000 2.787 192 T HA 0.494 4.845 4.350 0.001 0.000 0.297 192 T C -1.291 173.476 174.700 0.112 0.000 1.221 192 T CA -0.904 61.231 62.100 0.059 0.000 1.006 192 T CB 1.212 70.106 68.868 0.042 0.000 1.328 192 T HN 0.461 8.701 8.240 -0.000 0.000 0.509 193 H N -0.540 118.534 119.070 0.007 0.000 2.808 193 H HA 0.608 5.164 4.556 0.001 0.000 0.268 193 H C -1.111 174.225 175.328 0.013 0.000 1.306 193 H CA -0.669 55.384 56.048 0.009 0.000 1.565 193 H CB -0.120 29.646 29.762 0.006 0.000 1.632 193 H HN 0.958 9.238 8.280 -0.000 0.000 0.525 194 c N 4.737 123.228 118.600 -0.181 0.000 2.399 194 c HA 0.521 5.091 4.570 0.001 0.000 0.348 194 c C -1.809 172.174 174.090 -0.178 0.000 1.183 194 c CA -1.352 54.900 56.329 -0.129 0.000 2.023 194 c CB 1.474 43.949 42.510 -0.058 0.000 2.361 194 c HN 0.694 8.924 8.230 -0.000 0.000 0.521 195 P HA 0.092 4.512 4.420 -0.000 0.000 0.266 195 P C -0.701 176.577 177.300 -0.037 0.000 1.195 195 P CA 0.305 63.363 63.100 -0.069 0.000 0.768 195 P CB 0.454 32.136 31.700 -0.030 0.000 0.838 196 K N 1.582 121.971 120.400 -0.018 0.000 2.258 196 K HA 0.287 4.607 4.320 0.001 0.000 0.264 196 K C 0.377 177.018 176.600 0.069 0.000 1.007 196 K CA -0.493 55.813 56.287 0.031 0.000 0.941 196 K CB 0.291 32.810 32.500 0.032 0.000 0.966 196 K HN 0.413 8.663 8.250 -0.000 0.000 0.480 197 M N 2.329 121.999 119.600 0.116 0.000 2.157 197 M HA 0.157 4.638 4.480 0.001 0.000 0.354 197 M C -0.918 175.457 176.300 0.125 0.000 1.170 197 M CA -0.075 55.306 55.300 0.135 0.000 1.060 197 M CB 0.750 33.457 32.600 0.179 0.000 1.615 197 M HN 0.337 8.627 8.290 -0.000 0.000 0.460 198 N N 4.150 122.913 118.700 0.104 0.000 2.408 198 N HA 0.369 5.109 4.740 0.001 0.000 0.257 198 N C -1.486 174.088 175.510 0.105 0.000 1.064 198 N CA -0.261 52.847 53.050 0.097 0.000 0.952 198 N CB 0.524 39.056 38.487 0.075 0.000 1.093 198 N HN 0.492 8.872 8.380 -0.000 0.000 0.490 199 L N 3.927 125.221 121.223 0.119 0.000 2.379 199 L HA 0.595 4.936 4.340 0.001 0.000 0.269 199 L C -1.565 175.364 176.870 0.099 0.000 1.084 199 L CA -1.988 52.927 54.840 0.124 0.000 0.802 199 L CB 0.072 42.237 42.059 0.175 0.000 1.175 199 L HN 0.512 8.742 8.230 -0.000 0.000 0.448 200 P HA 0.425 4.845 4.420 -0.000 0.000 0.284 200 P C -1.071 176.282 177.300 0.088 0.000 1.258 200 P CA -0.574 62.580 63.100 0.090 0.000 0.824 200 P CB 1.404 33.135 31.700 0.052 0.000 1.038 201 A N 2.368 125.246 122.820 0.097 0.000 2.386 201 A HA 0.166 4.487 4.320 0.001 0.000 0.248 201 A C 1.052 178.699 177.584 0.105 0.000 1.082 201 A CA -0.159 51.950 52.037 0.120 0.000 0.789 201 A CB 0.130 19.200 19.000 0.118 0.000 1.025 201 A HN 0.573 8.723 8.150 -0.000 0.000 0.490 202 K N -0.437 120.045 120.400 0.138 0.000 2.352 202 K HA 0.174 4.495 4.320 0.001 0.000 0.194 202 K C -0.939 175.534 176.600 -0.211 0.000 1.038 202 K CA 0.709 56.963 56.287 -0.055 0.000 1.023 202 K CB 0.233 32.644 32.500 -0.149 0.000 0.840 202 K HN 0.705 8.955 8.250 -0.000 0.000 0.519 203 Y N -1.103 119.331 120.300 0.223 0.000 2.638 203 Y HA 0.471 5.022 4.550 0.000 0.000 0.339 203 Y C -0.536 175.467 175.900 0.171 0.000 1.084 203 Y CA -1.370 56.877 58.100 0.244 0.000 1.068 203 Y CB 1.598 40.213 38.460 0.258 0.000 1.294 203 Y HN -0.457 7.823 8.280 -0.000 0.000 0.480 204 V N 2.980 123.106 119.914 0.354 0.000 2.577 204 V HA 0.464 4.584 4.120 0.001 0.000 0.303 204 V C -0.790 175.414 176.094 0.183 0.000 1.042 204 V CA -0.775 61.643 62.300 0.196 0.000 0.872 204 V CB 1.794 33.690 31.823 0.121 0.000 0.998 204 V HN 0.538 8.728 8.190 -0.000 0.000 0.423 205 I N 5.536 126.159 120.570 0.088 0.000 2.378 205 I HA 0.459 4.629 4.170 0.001 0.000 0.291 205 I C -0.692 175.403 176.117 -0.037 0.000 0.992 205 I CA -0.655 60.653 61.300 0.013 0.000 1.154 205 I CB 1.814 39.792 38.000 -0.037 0.000 1.315 205 I HN 0.330 8.540 8.210 -0.000 0.000 0.448 206 I N 7.237 127.820 120.570 0.021 0.000 2.396 206 I HA 0.468 4.638 4.170 0.001 0.000 0.292 206 I C 0.134 176.247 176.117 -0.007 0.000 0.999 206 I CA -0.272 61.056 61.300 0.048 0.000 1.310 206 I CB 0.993 39.037 38.000 0.074 0.000 1.404 206 I HN 0.430 8.640 8.210 -0.000 0.000 0.496 207 I N 5.353 125.925 120.570 0.004 0.000 2.994 207 I HA 0.366 4.536 4.170 0.001 0.000 0.306 207 I C -0.545 175.706 176.117 0.222 0.000 1.195 207 I CA -0.787 60.532 61.300 0.031 0.000 1.001 207 I CB 2.807 40.651 38.000 -0.258 0.000 1.244 207 I HN 0.674 8.884 8.210 -0.000 0.000 0.437 208 H N -0.871 118.288 119.070 0.148 0.000 2.679 208 H HA 0.427 4.984 4.556 0.001 0.000 0.367 208 H C 0.202 175.622 175.328 0.155 0.000 1.162 208 H CA -0.524 55.662 56.048 0.230 0.000 1.181 208 H CB 1.828 31.790 29.762 0.333 0.000 1.693 208 H HN 0.654 8.934 8.280 -0.000 0.000 0.538 209 T N -1.043 113.571 114.554 0.100 0.000 3.023 209 T HA 0.119 4.469 4.350 0.001 0.000 0.266 209 T C 1.616 176.234 174.700 -0.136 0.000 1.093 209 T CA 0.532 62.663 62.100 0.051 0.000 1.129 209 T CB -0.338 68.574 68.868 0.074 0.000 0.899 209 T HN 1.242 9.482 8.240 -0.000 0.000 0.491 210 A N 0.060 122.608 122.820 -0.454 0.000 3.172 210 A HA 0.004 4.324 4.320 0.001 0.000 0.263 210 A C 1.081 178.618 177.584 -0.078 0.000 1.215 210 A CA 1.329 53.140 52.037 -0.377 0.000 1.065 210 A CB -2.237 16.591 19.000 -0.287 0.000 1.148 210 A HN 1.200 9.350 8.150 -0.000 0.000 0.904 211 G N -1.466 107.261 108.800 -0.122 0.000 2.890 211 G HA2 0.586 4.546 3.960 0.001 0.000 0.189 211 G HA3 0.586 4.546 3.960 0.001 0.000 0.189 211 G C 0.273 175.092 174.900 -0.135 0.000 1.342 211 G CA 0.629 45.649 45.100 -0.133 0.000 1.026 211 G HN 1.127 9.417 8.290 -0.000 0.000 0.579 212 T N -1.060 113.416 114.554 -0.130 0.000 2.802 212 T HA 0.424 4.774 4.350 0.001 0.000 0.305 212 T C 0.612 175.258 174.700 -0.090 0.000 1.053 212 T CA 0.230 62.263 62.100 -0.112 0.000 1.058 212 T CB 0.690 69.498 68.868 -0.100 0.000 0.988 212 T HN 0.451 8.691 8.240 -0.000 0.000 0.539 213 S N -0.655 115.007 115.700 -0.063 0.000 2.748 213 S HA 0.788 5.259 4.470 0.001 0.000 0.299 213 S C -0.861 173.735 174.600 -0.007 0.000 1.119 213 S CA -0.368 57.827 58.200 -0.009 0.000 0.997 213 S CB 0.301 63.521 63.200 0.034 0.000 1.223 213 S HN 1.162 9.472 8.310 -0.000 0.000 0.541 214 c N 0.345 118.961 118.600 0.026 0.000 3.113 214 c HA 0.685 5.255 4.570 0.001 0.000 0.376 214 c C 0.512 174.632 174.090 0.049 0.000 1.077 214 c CA -0.157 56.178 56.329 0.008 0.000 1.253 214 c CB 0.453 42.935 42.510 -0.046 0.000 1.637 214 c HN 0.879 9.109 8.230 -0.000 0.000 0.535 215 T N -1.516 113.068 114.554 0.050 0.000 3.040 215 T HA 0.401 4.751 4.350 0.001 0.000 0.266 215 T C 0.283 175.024 174.700 0.068 0.000 1.005 215 T CA 0.635 62.776 62.100 0.069 0.000 0.906 215 T CB -0.110 68.796 68.868 0.063 0.000 1.082 215 T HN 2.097 10.337 8.240 -0.000 0.000 0.531 216 V N -1.444 118.506 119.914 0.060 0.000 2.769 216 V HA 0.741 4.862 4.120 0.001 0.000 0.312 216 V C 1.234 177.382 176.094 0.090 0.000 1.061 216 V CA -0.455 61.885 62.300 0.068 0.000 0.931 216 V CB 1.674 33.526 31.823 0.048 0.000 1.010 216 V HN 0.055 8.245 8.190 -0.000 0.000 0.433 217 S N 2.444 118.218 115.700 0.124 0.000 2.370 217 S HA -0.187 4.284 4.470 0.001 0.000 0.226 217 S C 1.886 176.576 174.600 0.150 0.000 1.033 217 S CA 2.824 61.142 58.200 0.196 0.000 1.011 217 S CB -0.499 62.813 63.200 0.186 0.000 0.852 217 S HN 1.302 9.612 8.310 -0.000 0.000 0.457 218 T N -0.656 113.956 114.554 0.098 0.000 2.867 218 T HA -0.065 4.286 4.350 0.001 0.000 0.268 218 T C 1.355 176.076 174.700 0.035 0.000 1.057 218 T CA 1.382 63.528 62.100 0.076 0.000 1.136 218 T CB -0.569 68.335 68.868 0.060 0.000 0.874 218 T HN 0.271 8.511 8.240 -0.000 0.000 0.466 219 D N 0.779 121.188 120.400 0.015 0.000 2.144 219 D HA -0.002 4.638 4.640 0.001 0.000 0.200 219 D C 2.314 178.567 176.300 -0.080 0.000 0.978 219 D CA 0.704 54.691 54.000 -0.021 0.000 0.833 219 D CB -0.682 40.110 40.800 -0.014 0.000 0.961 219 D HN 0.450 8.820 8.370 -0.000 0.000 0.470 220 c N 0.726 119.256 118.600 -0.116 0.000 2.446 220 c HA -0.092 4.478 4.570 0.001 0.000 0.277 220 c C 2.700 176.525 174.090 -0.441 0.000 1.275 220 c CA 0.410 56.540 56.329 -0.332 0.000 1.727 220 c CB -0.829 41.390 42.510 -0.486 0.000 2.010 220 c HN 0.406 8.636 8.230 -0.000 0.000 0.486 221 Q N 0.168 119.837 119.800 -0.219 0.000 2.061 221 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 221 Q C 2.231 178.181 176.000 -0.083 0.000 0.984 221 Q CA 2.107 57.858 55.803 -0.087 0.000 0.846 221 Q CB -0.475 28.375 28.738 0.186 0.000 0.902 221 Q HN 0.636 8.906 8.270 -0.000 0.000 0.421 222 T N 0.634 115.161 114.554 -0.045 0.000 2.720 222 T HA -0.140 4.210 4.350 0.001 0.000 0.268 222 T C 2.020 176.659 174.700 -0.103 0.000 1.037 222 T CA 1.393 63.474 62.100 -0.032 0.000 1.144 222 T CB -0.281 68.573 68.868 -0.023 0.000 0.864 222 T HN 0.056 8.296 8.240 -0.000 0.000 0.444 223 V N 1.266 121.079 119.914 -0.167 0.000 2.343 223 V HA -0.158 3.962 4.120 0.001 0.000 0.247 223 V C 2.655 178.585 176.094 -0.272 0.000 1.051 223 V CA 1.384 63.565 62.300 -0.198 0.000 1.036 223 V CB -0.726 30.973 31.823 -0.207 0.000 0.654 223 V HN 0.338 8.528 8.190 -0.000 0.000 0.451 224 V N -0.088 119.569 119.914 -0.430 0.000 2.307 224 V HA -0.260 3.861 4.120 0.001 0.000 0.245 224 V C 2.527 178.267 176.094 -0.590 0.000 1.045 224 V CA 2.346 64.244 62.300 -0.671 0.000 1.024 224 V CB -0.833 30.267 31.823 -1.205 0.000 0.651 224 V HN 0.475 8.665 8.190 -0.000 0.000 0.449 225 R N 0.439 120.760 120.500 -0.298 0.000 2.091 225 R HA -0.188 4.152 4.340 0.001 0.000 0.238 225 R C 2.237 178.559 176.300 0.037 0.000 1.136 225 R CA 1.970 58.135 56.100 0.109 0.000 0.959 225 R CB -0.272 30.180 30.300 0.252 0.000 0.856 225 R HN 0.533 8.803 8.270 -0.000 0.000 0.437 226 N N 0.597 119.274 118.700 -0.040 0.000 2.188 226 N HA -0.135 4.605 4.740 0.001 0.000 0.184 226 N C 1.839 177.323 175.510 -0.043 0.000 1.018 226 N CA 1.226 54.257 53.050 -0.031 0.000 0.858 226 N CB -0.144 38.306 38.487 -0.062 0.000 0.989 226 N HN 0.325 8.705 8.380 -0.000 0.000 0.426 227 I N 1.197 121.687 120.570 -0.133 0.000 2.202 227 I HA -0.272 3.899 4.170 0.001 0.000 0.242 227 I C 2.641 178.609 176.117 -0.248 0.000 1.091 227 I CA 0.971 62.142 61.300 -0.215 0.000 1.368 227 I CB -0.279 37.545 38.000 -0.294 0.000 1.058 227 I HN 0.219 8.429 8.210 -0.000 0.000 0.410 228 Q N 0.738 120.459 119.800 -0.133 0.000 2.061 228 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 228 Q C 2.252 178.281 176.000 0.047 0.000 0.984 228 Q CA 2.328 58.143 55.803 0.020 0.000 0.846 228 Q CB 0.002 28.886 28.738 0.243 0.000 0.902 228 Q HN 0.371 8.641 8.270 -0.000 0.000 0.421 229 S N 0.060 115.796 115.700 0.060 0.000 2.428 229 S HA -0.084 4.387 4.470 0.001 0.000 0.230 229 S C 1.270 175.903 174.600 0.054 0.000 1.014 229 S CA 0.769 59.003 58.200 0.057 0.000 0.957 229 S CB -0.317 62.922 63.200 0.064 0.000 0.784 229 S HN 0.477 8.787 8.310 -0.000 0.000 0.499 230 F N 2.237 122.128 119.950 -0.098 0.000 2.128 230 F HA -0.048 4.479 4.527 0.001 0.000 0.295 230 F C 2.040 177.786 175.800 -0.091 0.000 1.100 230 F CA 1.534 59.473 58.000 -0.102 0.000 1.260 230 F CB -0.863 38.058 39.000 -0.132 0.000 1.009 230 F HN 0.305 8.605 8.300 -0.000 0.000 0.476 231 H N -0.639 118.195 119.070 -0.393 0.000 2.319 231 H HA -0.176 4.380 4.556 0.001 0.000 0.299 231 H C 2.289 177.266 175.328 -0.584 0.000 1.092 231 H CA 1.695 57.335 56.048 -0.680 0.000 1.302 231 H CB -0.100 29.544 29.762 -0.197 0.000 1.373 231 H HN 0.305 8.585 8.280 -0.000 0.000 0.497 232 M N 0.167 119.703 119.600 -0.106 0.000 2.098 232 M HA -0.147 4.334 4.480 0.001 0.000 0.262 232 M C 1.552 177.779 176.300 -0.120 0.000 1.072 232 M CA 1.375 56.635 55.300 -0.066 0.000 1.133 232 M CB 0.096 32.705 32.600 0.015 0.000 1.344 232 M HN 0.188 8.478 8.290 -0.000 0.000 0.414 233 D N -0.546 119.785 120.400 -0.115 0.000 2.194 233 D HA -0.082 4.558 4.640 0.001 0.000 0.204 233 D C 2.086 178.295 176.300 -0.151 0.000 0.964 233 D CA 1.935 55.878 54.000 -0.094 0.000 0.846 233 D CB -0.209 40.571 40.800 -0.034 0.000 0.962 233 D HN 0.446 8.816 8.370 -0.000 0.000 0.490 234 T N -2.610 111.774 114.554 -0.284 0.000 3.018 234 T HA 0.126 4.477 4.350 0.001 0.000 0.246 234 T C 1.704 176.134 174.700 -0.450 0.000 1.026 234 T CA -0.151 61.760 62.100 -0.314 0.000 1.081 234 T CB 0.365 69.063 68.868 -0.283 0.000 0.970 234 T HN -0.162 8.078 8.240 -0.000 0.000 0.475 235 R N 1.385 121.442 120.500 -0.740 0.000 2.300 235 R HA 0.259 4.599 4.340 0.001 0.000 0.199 235 R C 0.749 176.682 176.300 -0.611 0.000 0.920 235 R CA 0.437 56.013 56.100 -0.873 0.000 1.046 235 R CB -0.936 28.341 30.300 -1.705 0.000 0.984 235 R HN 0.550 8.820 8.270 -0.000 0.000 0.493 236 N N 0.140 118.599 118.700 -0.400 0.000 2.725 236 N HA -0.201 4.540 4.740 0.001 0.000 0.249 236 N C -0.729 174.800 175.510 0.032 0.000 1.103 236 N CA 0.346 53.310 53.050 -0.143 0.000 0.707 236 N CB -1.562 36.883 38.487 -0.070 0.000 1.043 236 N HN 0.200 8.580 8.380 -0.000 0.000 0.553 237 F N -1.336 118.548 119.950 -0.109 0.000 2.399 237 F HA 0.122 4.650 4.527 0.001 0.000 0.313 237 F C 2.164 177.928 175.800 -0.060 0.000 1.202 237 F CA -0.689 57.248 58.000 -0.105 0.000 1.192 237 F CB 0.329 39.235 39.000 -0.157 0.000 1.256 237 F HN 0.175 8.475 8.300 -0.000 0.000 0.558 238 c N 0.027 118.719 118.600 0.153 0.000 2.464 238 c HA 0.015 4.585 4.570 0.001 0.000 0.278 238 c C 0.444 174.582 174.090 0.080 0.000 1.375 238 c CA 0.849 57.224 56.329 0.077 0.000 1.761 238 c CB -1.331 41.195 42.510 0.027 0.000 1.944 238 c HN 0.815 9.045 8.230 -0.000 0.000 0.509 239 D N -2.018 118.449 120.400 0.112 0.000 2.851 239 D HA 0.200 4.840 4.640 0.001 0.000 0.339 239 D C -1.194 175.216 176.300 0.183 0.000 1.347 239 D CA -0.516 53.552 54.000 0.114 0.000 0.888 239 D CB 0.644 41.480 40.800 0.059 0.000 1.431 239 D HN 0.150 8.520 8.370 -0.000 0.000 0.509 240 I N 0.850 121.523 120.570 0.172 0.000 2.752 240 I HA 0.217 4.387 4.170 0.001 0.000 0.287 240 I C 1.481 177.664 176.117 0.108 0.000 1.188 240 I CA 0.587 62.013 61.300 0.209 0.000 1.427 240 I CB 1.053 39.107 38.000 0.089 0.000 1.365 240 I HN 0.501 8.711 8.210 -0.000 0.000 0.585 241 G N 6.569 115.423 108.800 0.090 0.000 2.650 241 G HA2 -0.049 3.911 3.960 0.001 0.000 0.214 241 G HA3 -0.049 3.911 3.960 0.001 0.000 0.214 241 G C 0.208 175.004 174.900 -0.174 0.000 1.136 241 G CA 0.009 44.940 45.100 -0.282 0.000 0.789 241 G HN 0.650 8.940 8.290 -0.000 0.000 0.536 242 Y N -1.002 119.313 120.300 0.025 0.000 2.376 242 Y HA 0.361 4.911 4.550 0.001 0.000 0.325 242 Y C 1.577 177.326 175.900 -0.252 0.000 1.199 242 Y CA -1.243 56.801 58.100 -0.094 0.000 1.206 242 Y CB 1.151 39.597 38.460 -0.024 0.000 1.229 242 Y HN -0.011 8.269 8.280 -0.000 0.000 0.480 243 H N 1.274 120.359 119.070 0.025 0.000 2.384 243 H HA 0.111 4.667 4.556 0.001 0.000 0.300 243 H C -0.607 174.300 175.328 -0.701 0.000 1.057 243 H CA 1.188 57.078 56.048 -0.263 0.000 1.370 243 H CB 0.340 30.050 29.762 -0.087 0.000 1.417 243 H HN 0.424 8.704 8.280 -0.000 0.000 0.527 244 F N -0.710 119.233 119.950 -0.012 0.000 2.645 244 F HA 0.406 4.933 4.527 0.001 0.000 0.310 244 F C -0.986 174.762 175.800 -0.087 0.000 1.102 244 F CA -0.961 56.985 58.000 -0.089 0.000 0.952 244 F CB 1.594 40.458 39.000 -0.227 0.000 1.326 244 F HN -0.304 7.996 8.300 -0.000 0.000 0.456 245 L N 1.547 122.851 121.223 0.135 0.000 2.371 245 L HA 0.869 5.209 4.340 0.001 0.000 0.262 245 L C -1.084 175.813 176.870 0.045 0.000 1.006 245 L CA -0.849 53.996 54.840 0.010 0.000 0.818 245 L CB 2.196 44.249 42.059 -0.010 0.000 1.354 245 L HN 0.299 8.529 8.230 -0.000 0.000 0.415 246 V N 0.326 120.182 119.914 -0.096 0.000 2.588 246 V HA 0.853 4.973 4.120 0.001 0.000 0.304 246 V C 0.215 176.333 176.094 0.039 0.000 1.042 246 V CA -0.566 61.675 62.300 -0.098 0.000 0.877 246 V CB 1.666 33.183 31.823 -0.510 0.000 0.996 246 V HN 0.833 9.023 8.190 -0.000 0.000 0.425 247 G N 1.600 110.509 108.800 0.182 0.000 2.441 247 G HA2 0.445 4.405 3.960 0.001 0.000 0.334 247 G HA3 0.445 4.405 3.960 0.001 0.000 0.334 247 G C 0.156 175.164 174.900 0.180 0.000 1.161 247 G CA -0.384 44.826 45.100 0.184 0.000 0.935 247 G HN 0.554 8.844 8.290 -0.000 0.000 0.488 248 Q N 0.258 120.168 119.800 0.185 0.000 2.541 248 Q HA -0.070 4.270 4.340 0.001 0.000 0.215 248 Q C 0.901 176.978 176.000 0.127 0.000 0.977 248 Q CA 0.766 56.670 55.803 0.168 0.000 0.934 248 Q CB 0.284 29.131 28.738 0.181 0.000 0.988 248 Q HN 0.801 9.071 8.270 -0.000 0.000 0.521 249 D N -1.227 119.254 120.400 0.134 0.000 2.349 249 D HA 0.057 4.697 4.640 0.001 0.000 0.214 249 D C 1.022 177.379 176.300 0.095 0.000 1.063 249 D CA 0.505 54.574 54.000 0.115 0.000 0.847 249 D CB 0.025 40.911 40.800 0.144 0.000 0.933 249 D HN 0.188 8.558 8.370 -0.000 0.000 0.513 250 G N -0.109 108.748 108.800 0.095 0.000 2.160 250 G HA2 -0.142 3.818 3.960 0.001 0.000 0.251 250 G HA3 -0.142 3.818 3.960 0.001 0.000 0.251 250 G C 0.504 175.418 174.900 0.024 0.000 1.008 250 G CA 0.042 45.175 45.100 0.055 0.000 0.724 250 G HN 0.785 9.075 8.290 -0.000 0.000 0.514 251 G N -1.277 107.559 108.800 0.059 0.000 2.400 251 G HA2 0.688 4.648 3.960 0.001 0.000 0.333 251 G HA3 0.688 4.648 3.960 0.001 0.000 0.333 251 G C -0.441 174.392 174.900 -0.111 0.000 1.143 251 G CA -0.309 44.747 45.100 -0.075 0.000 0.914 251 G HN 0.892 9.182 8.290 -0.000 0.000 0.480 252 V N 2.129 121.884 119.914 -0.266 0.000 2.347 252 V HA 0.336 4.457 4.120 0.001 0.000 0.280 252 V C -1.025 174.910 176.094 -0.265 0.000 1.021 252 V CA -0.708 61.495 62.300 -0.161 0.000 0.847 252 V CB 0.425 32.157 31.823 -0.152 0.000 0.990 252 V HN 0.594 8.784 8.190 -0.000 0.000 0.444 253 Y N 1.942 122.277 120.300 0.058 0.000 2.360 253 Y HA 0.408 4.958 4.550 0.001 0.000 0.337 253 Y C 0.563 176.556 175.900 0.154 0.000 1.039 253 Y CA -0.918 57.233 58.100 0.085 0.000 1.109 253 Y CB 1.253 39.668 38.460 -0.076 0.000 1.201 253 Y HN 0.657 8.937 8.280 -0.000 0.000 0.458 254 E N 1.946 122.330 120.200 0.308 0.000 2.257 254 E HA 0.278 4.628 4.350 0.001 0.000 0.278 254 E C 0.406 177.060 176.600 0.090 0.000 1.049 254 E CA 0.081 56.503 56.400 0.037 0.000 0.876 254 E CB 0.674 30.411 29.700 0.063 0.000 1.035 254 E HN 0.958 9.318 8.360 -0.000 0.000 0.419 255 G N 2.990 111.655 108.800 -0.225 0.000 2.542 255 G HA2 -0.078 3.883 3.960 0.001 0.000 0.211 255 G HA3 -0.078 3.883 3.960 0.001 0.000 0.211 255 G C 0.984 175.870 174.900 -0.024 0.000 1.702 255 G CA 0.554 45.635 45.100 -0.032 0.000 0.935 255 G HN 0.548 8.838 8.290 -0.000 0.000 0.509 256 V N -1.565 118.241 119.914 -0.180 0.000 3.590 256 V HA 0.558 4.678 4.120 0.001 0.000 0.265 256 V C 1.274 177.242 176.094 -0.210 0.000 1.239 256 V CA 0.400 62.621 62.300 -0.131 0.000 1.117 256 V CB -0.949 30.800 31.823 -0.123 0.000 0.818 256 V HN 1.637 9.827 8.190 -0.000 0.000 0.451 257 G N -0.240 108.249 108.800 -0.518 0.000 2.660 257 G HA2 -0.236 3.725 3.960 0.001 0.000 0.247 257 G HA3 -0.236 3.725 3.960 0.001 0.000 0.247 257 G C -0.328 174.327 174.900 -0.409 0.000 1.328 257 G CA -0.062 44.641 45.100 -0.663 0.000 0.884 257 G HN 0.339 8.629 8.290 -0.000 0.000 0.531 258 W N -0.910 120.235 121.300 -0.258 0.000 2.518 258 W HA 0.183 4.844 4.660 0.001 0.000 0.273 258 W C 2.225 178.494 176.519 -0.416 0.000 1.247 258 W CA 1.165 58.261 57.345 -0.415 0.000 1.288 258 W CB -0.101 28.768 29.460 -0.985 0.000 1.107 258 W HN 0.595 8.775 8.180 -0.000 0.000 0.586 259 H N -0.607 118.557 119.070 0.156 0.000 2.539 259 H HA 0.198 4.755 4.556 0.001 0.000 0.269 259 H C 0.354 175.729 175.328 0.079 0.000 0.980 259 H CA 0.569 56.675 56.048 0.096 0.000 1.152 259 H CB 0.137 29.942 29.762 0.070 0.000 1.407 259 H HN -0.018 8.262 8.280 -0.000 0.000 0.564 260 I N 1.122 121.795 120.570 0.173 0.000 2.603 260 I HA 0.148 4.318 4.170 0.001 0.000 0.300 260 I C 0.739 176.953 176.117 0.162 0.000 1.017 260 I CA -1.276 60.092 61.300 0.113 0.000 1.098 260 I CB 2.036 40.057 38.000 0.035 0.000 1.279 260 I HN 0.000 8.210 8.210 -0.000 0.000 0.437 261 Q N 1.876 121.728 119.800 0.087 0.000 2.479 261 Q HA 0.406 4.747 4.340 0.001 0.000 0.267 261 Q C 0.097 176.089 176.000 -0.013 0.000 1.071 261 Q CA 0.479 56.332 55.803 0.084 0.000 0.935 261 Q CB 0.864 29.607 28.738 0.010 0.000 1.295 261 Q HN 0.872 9.142 8.270 -0.000 0.000 0.476 262 G N -0.075 108.704 108.800 -0.036 0.000 2.552 262 G HA2 0.540 4.501 3.960 0.001 0.000 0.324 262 G HA3 0.540 4.501 3.960 0.001 0.000 0.324 262 G C -1.013 173.700 174.900 -0.313 0.000 1.217 262 G CA -0.651 44.307 45.100 -0.237 0.000 0.989 262 G HN 0.515 8.805 8.290 -0.000 0.000 0.490 263 S N -0.838 114.609 115.700 -0.421 0.000 2.569 263 S HA 0.192 4.663 4.470 0.001 0.000 0.215 263 S C 0.140 174.320 174.600 -0.700 0.000 1.096 263 S CA -0.458 57.301 58.200 -0.736 0.000 1.183 263 S CB -0.116 62.393 63.200 -1.152 0.000 1.324 263 S HN 0.839 9.149 8.310 -0.000 0.000 0.421 264 H N -1.441 117.447 119.070 -0.303 0.000 2.927 264 H HA 0.434 4.991 4.556 0.001 0.000 0.255 264 H C 0.132 175.487 175.328 0.044 0.000 0.974 264 H CA -0.061 55.943 56.048 -0.072 0.000 1.199 264 H CB 0.410 30.259 29.762 0.146 0.000 1.447 264 H HN 0.144 8.424 8.280 -0.000 0.000 0.467 265 T N 0.942 115.348 114.554 -0.247 0.000 3.011 265 T HA 0.215 4.565 4.350 0.001 0.000 0.303 265 T C -1.172 173.512 174.700 -0.027 0.000 0.997 265 T CA -0.755 61.355 62.100 0.016 0.000 1.007 265 T CB 1.018 70.028 68.868 0.236 0.000 1.017 265 T HN 0.206 8.446 8.240 -0.000 0.000 0.443 266 Y N 1.690 122.052 120.300 0.104 0.000 2.805 266 Y HA 0.234 4.785 4.550 0.001 0.000 0.331 266 Y C 1.784 177.786 175.900 0.170 0.000 1.241 266 Y CA 1.278 59.426 58.100 0.081 0.000 1.546 266 Y CB 0.213 38.714 38.460 0.067 0.000 1.248 266 Y HN 1.116 9.396 8.280 -0.000 0.000 0.559 267 G N 2.718 111.641 108.800 0.205 0.000 2.184 267 G HA2 -0.352 3.609 3.960 0.001 0.000 0.264 267 G HA3 -0.352 3.609 3.960 0.001 0.000 0.264 267 G C 0.170 174.902 174.900 -0.281 0.000 0.975 267 G CA 0.504 45.586 45.100 -0.030 0.000 0.642 267 G HN 0.677 8.967 8.290 -0.000 0.000 0.536 268 F N 0.105 120.031 119.950 -0.041 0.000 2.825 268 F HA 0.317 4.844 4.527 0.001 0.000 0.322 268 F C 1.557 177.324 175.800 -0.055 0.000 1.127 268 F CA -0.265 57.712 58.000 -0.038 0.000 1.164 268 F CB 0.376 39.359 39.000 -0.029 0.000 1.101 268 F HN -0.004 8.296 8.300 -0.000 0.000 0.529 269 N N 0.805 119.492 118.700 -0.021 0.000 2.453 269 N HA -0.120 4.620 4.740 0.001 0.000 0.183 269 N C 1.222 176.781 175.510 0.082 0.000 1.041 269 N CA 1.464 54.449 53.050 -0.108 0.000 0.900 269 N CB -0.131 38.228 38.487 -0.213 0.000 0.961 269 N HN 0.464 8.844 8.380 -0.000 0.000 0.443 270 D N -0.150 120.299 120.400 0.081 0.000 2.389 270 D HA 0.004 4.645 4.640 0.001 0.000 0.206 270 D C 1.525 177.909 176.300 0.140 0.000 1.055 270 D CA 0.065 54.126 54.000 0.101 0.000 0.856 270 D CB -0.045 40.784 40.800 0.047 0.000 0.957 270 D HN 0.454 8.824 8.370 -0.000 0.000 0.509 271 I N -3.503 117.178 120.570 0.184 0.000 4.327 271 I HA 0.569 4.739 4.170 0.001 0.000 0.331 271 I C 0.230 176.580 176.117 0.387 0.000 1.348 271 I CA -0.657 60.797 61.300 0.257 0.000 1.152 271 I CB 0.837 38.995 38.000 0.263 0.000 1.151 271 I HN -0.049 8.161 8.210 -0.000 0.000 0.410 272 A N 2.236 125.296 122.820 0.400 0.000 2.343 272 A HA 0.745 5.065 4.320 0.001 0.000 0.308 272 A C -0.726 177.082 177.584 0.373 0.000 1.092 272 A CA -0.443 51.858 52.037 0.441 0.000 0.751 272 A CB 1.137 20.445 19.000 0.513 0.000 1.203 272 A HN 0.301 8.451 8.150 -0.000 0.000 0.452 273 L N 2.760 124.080 121.223 0.162 0.000 2.315 273 L HA 0.418 4.758 4.340 0.001 0.000 0.283 273 L C 1.009 177.915 176.870 0.060 0.000 1.089 273 L CA -0.161 54.668 54.840 -0.017 0.000 0.833 273 L CB 1.047 43.095 42.059 -0.018 0.000 1.170 273 L HN 0.835 9.065 8.230 -0.000 0.000 0.442 274 G N 5.422 114.249 108.800 0.044 0.000 2.319 274 G HA2 0.610 4.570 3.960 0.001 0.000 0.308 274 G HA3 0.610 4.570 3.960 0.001 0.000 0.308 274 G C -0.518 174.277 174.900 -0.174 0.000 1.117 274 G CA -0.378 44.395 45.100 -0.544 0.000 0.903 274 G HN 0.511 8.801 8.290 -0.000 0.000 0.436 275 I N 2.121 122.584 120.570 -0.179 0.000 2.410 275 I HA 0.476 4.646 4.170 0.001 0.000 0.286 275 I C 0.308 176.285 176.117 -0.233 0.000 1.009 275 I CA -0.702 60.513 61.300 -0.142 0.000 1.111 275 I CB 2.063 40.015 38.000 -0.080 0.000 1.262 275 I HN 0.522 8.732 8.210 -0.000 0.000 0.443 276 A N 6.462 129.063 122.820 -0.364 0.000 2.304 276 A HA 0.739 5.059 4.320 0.001 0.000 0.323 276 A C -0.937 176.557 177.584 -0.150 0.000 1.195 276 A CA -0.332 51.494 52.037 -0.353 0.000 0.826 276 A CB 0.416 18.858 19.000 -0.931 0.000 1.184 276 A HN 0.513 8.663 8.150 -0.000 0.000 0.496 277 F N 1.994 121.947 119.950 0.005 0.000 2.420 277 F HA 0.329 4.857 4.527 0.001 0.000 0.352 277 F C 0.664 176.618 175.800 0.256 0.000 1.108 277 F CA -0.064 58.007 58.000 0.118 0.000 1.162 277 F CB 1.041 40.072 39.000 0.052 0.000 1.118 277 F HN 0.375 8.675 8.300 -0.000 0.000 0.510 278 I N 4.126 124.889 120.570 0.322 0.000 2.421 278 I HA 0.444 4.614 4.170 0.001 0.000 0.291 278 I C 0.705 177.009 176.117 0.311 0.000 1.089 278 I CA 0.348 61.772 61.300 0.206 0.000 1.354 278 I CB -0.508 37.515 38.000 0.038 0.000 1.413 278 I HN 0.778 8.988 8.210 -0.000 0.000 0.513 279 G N 5.499 114.360 108.800 0.101 0.000 2.357 279 G HA2 0.013 3.973 3.960 0.001 0.000 0.289 279 G HA3 0.013 3.973 3.960 0.001 0.000 0.289 279 G C -2.136 172.420 174.900 -0.573 0.000 1.302 279 G CA -0.808 44.108 45.100 -0.307 0.000 0.936 279 G HN 0.390 8.680 8.290 -0.000 0.000 0.513 280 Y N 0.379 120.082 120.300 -0.996 0.000 2.338 280 Y HA 0.699 5.249 4.550 0.001 0.000 0.328 280 Y C -0.767 174.757 175.900 -0.628 0.000 0.965 280 Y CA -1.254 56.514 58.100 -0.553 0.000 1.208 280 Y CB 1.022 39.285 38.460 -0.329 0.000 1.132 280 Y HN 0.384 8.664 8.280 -0.000 0.000 0.469 281 F N 6.073 126.074 119.950 0.085 0.000 2.627 281 F HA 0.213 4.740 4.527 0.001 0.000 0.329 281 F C 0.800 176.437 175.800 -0.273 0.000 1.378 281 F CA -0.525 57.410 58.000 -0.108 0.000 1.134 281 F CB 0.343 39.263 39.000 -0.134 0.000 1.229 281 F HN 0.435 8.735 8.300 -0.000 0.000 0.537 282 V N -2.389 117.387 119.914 -0.229 0.000 2.575 282 V HA 0.070 4.191 4.120 0.001 0.000 0.242 282 V C 1.740 177.815 176.094 -0.031 0.000 1.045 282 V CA 1.144 63.344 62.300 -0.168 0.000 1.065 282 V CB 0.169 31.873 31.823 -0.198 0.000 0.717 282 V HN 0.234 8.424 8.190 -0.000 0.000 0.467 283 E N 0.774 120.999 120.200 0.042 0.000 2.102 283 E HA 0.190 4.540 4.350 0.001 0.000 0.190 283 E C 0.303 176.942 176.600 0.065 0.000 0.971 283 E CA 0.561 56.998 56.400 0.063 0.000 0.821 283 E CB 0.067 29.825 29.700 0.097 0.000 0.777 283 E HN 0.463 8.823 8.360 -0.000 0.000 0.460 284 K N 1.379 121.846 120.400 0.112 0.000 2.324 284 K HA 0.402 4.722 4.320 0.001 0.000 0.253 284 K C -2.502 174.232 176.600 0.223 0.000 0.932 284 K CA -2.546 53.821 56.287 0.134 0.000 0.799 284 K CB 2.184 34.770 32.500 0.143 0.000 1.154 284 K HN -0.057 8.193 8.250 -0.000 0.000 0.425 285 P HA 0.348 4.768 4.420 -0.000 0.000 0.279 285 P C -2.568 174.620 177.300 -0.186 0.000 1.252 285 P CA -1.747 61.292 63.100 -0.102 0.000 0.811 285 P CB 0.149 31.754 31.700 -0.158 0.000 1.035 286 P HA 0.041 4.461 4.420 -0.000 0.000 0.270 286 P C 0.019 177.225 177.300 -0.158 0.000 1.223 286 P CA 0.188 62.935 63.100 -0.588 0.000 0.785 286 P CB 0.070 31.284 31.700 -0.810 0.000 0.923 287 N N 0.523 119.221 118.700 -0.003 0.000 2.317 287 N HA 0.150 4.890 4.740 0.001 0.000 0.245 287 N C 1.060 176.591 175.510 0.036 0.000 1.294 287 N CA 0.028 53.097 53.050 0.032 0.000 0.924 287 N CB -0.468 38.058 38.487 0.066 0.000 1.186 287 N HN 0.306 8.686 8.380 -0.000 0.000 0.495 288 A N -0.108 122.735 122.820 0.038 0.000 1.908 288 A HA -0.087 4.233 4.320 0.001 0.000 0.218 288 A C 2.211 179.830 177.584 0.058 0.000 1.181 288 A CA 2.290 54.353 52.037 0.044 0.000 0.627 288 A CB -1.641 17.378 19.000 0.033 0.000 0.818 288 A HN 0.893 9.043 8.150 -0.000 0.000 0.445 289 A N -0.263 122.591 122.820 0.057 0.000 1.902 289 A HA 0.136 4.456 4.320 0.001 0.000 0.217 289 A C 2.503 180.133 177.584 0.077 0.000 1.181 289 A CA 2.223 54.294 52.037 0.056 0.000 0.623 289 A CB -0.983 18.051 19.000 0.055 0.000 0.818 289 A HN 1.041 9.191 8.150 -0.000 0.000 0.443 290 A N -0.154 122.737 122.820 0.118 0.000 1.855 290 A HA -0.000 4.320 4.320 0.001 0.000 0.215 290 A C 2.158 179.915 177.584 0.289 0.000 1.191 290 A CA 1.412 53.561 52.037 0.187 0.000 0.613 290 A CB -0.727 18.435 19.000 0.269 0.000 0.829 290 A HN 0.457 8.607 8.150 -0.000 0.000 0.442 291 L N -0.622 120.787 121.223 0.310 0.000 2.043 291 L HA -0.261 4.080 4.340 0.001 0.000 0.212 291 L C 2.688 179.682 176.870 0.206 0.000 1.075 291 L CA 2.055 57.117 54.840 0.369 0.000 0.752 291 L CB -0.575 41.624 42.059 0.234 0.000 0.891 291 L HN 0.648 8.878 8.230 -0.000 0.000 0.432 292 E N 0.353 120.609 120.200 0.093 0.000 2.047 292 E HA -0.233 4.118 4.350 0.001 0.000 0.191 292 E C 2.250 178.831 176.600 -0.033 0.000 0.987 292 E CA 1.183 57.584 56.400 0.003 0.000 0.799 292 E CB -0.027 29.674 29.700 0.001 0.000 0.752 292 E HN 0.434 8.794 8.360 -0.000 0.000 0.449 293 A N 1.262 124.074 122.820 -0.013 0.000 1.902 293 A HA -0.134 4.187 4.320 0.001 0.000 0.217 293 A C 2.423 179.946 177.584 -0.102 0.000 1.181 293 A CA 1.900 53.902 52.037 -0.059 0.000 0.623 293 A CB -0.898 18.070 19.000 -0.054 0.000 0.818 293 A HN 0.439 8.589 8.150 -0.000 0.000 0.443 294 A N -0.458 122.312 122.820 -0.082 0.000 1.883 294 A HA -0.253 4.067 4.320 0.001 0.000 0.217 294 A C 2.146 179.652 177.584 -0.129 0.000 1.186 294 A CA 1.755 53.730 52.037 -0.103 0.000 0.624 294 A CB -0.655 18.413 19.000 0.115 0.000 0.822 294 A HN 0.677 8.827 8.150 -0.000 0.000 0.444 295 Q N -0.632 119.038 119.800 -0.216 0.000 2.079 295 Q HA -0.169 4.171 4.340 0.001 0.000 0.200 295 Q C 1.437 177.303 176.000 -0.224 0.000 0.974 295 Q CA 1.313 56.898 55.803 -0.363 0.000 0.840 295 Q CB -0.325 28.100 28.738 -0.522 0.000 0.898 295 Q HN 0.585 8.855 8.270 -0.000 0.000 0.430 296 D N 0.904 121.206 120.400 -0.163 0.000 2.178 296 D HA -0.135 4.506 4.640 0.001 0.000 0.201 296 D C 1.870 178.102 176.300 -0.112 0.000 0.980 296 D CA 0.643 54.570 54.000 -0.122 0.000 0.842 296 D CB -0.072 40.672 40.800 -0.094 0.000 0.948 296 D HN 0.099 8.469 8.370 -0.000 0.000 0.472 297 L N 0.881 122.026 121.223 -0.130 0.000 2.005 297 L HA -0.087 4.253 4.340 0.001 0.000 0.207 297 L C 2.169 178.991 176.870 -0.081 0.000 1.072 297 L CA 1.350 56.112 54.840 -0.130 0.000 0.744 297 L CB -0.552 41.372 42.059 -0.226 0.000 0.895 297 L HN -0.030 8.200 8.230 -0.000 0.000 0.433 298 I N -0.887 119.610 120.570 -0.122 0.000 2.208 298 I HA -0.308 3.863 4.170 0.001 0.000 0.245 298 I C 2.571 178.592 176.117 -0.160 0.000 1.097 298 I CA 1.100 62.312 61.300 -0.146 0.000 1.363 298 I CB -0.553 37.352 38.000 -0.158 0.000 1.051 298 I HN 0.429 8.639 8.210 -0.000 0.000 0.413 299 Q N 0.278 119.996 119.800 -0.136 0.000 2.061 299 Q HA -0.276 4.064 4.340 0.001 0.000 0.204 299 Q C 2.515 178.443 176.000 -0.119 0.000 0.984 299 Q CA 2.207 57.940 55.803 -0.118 0.000 0.846 299 Q CB -0.844 27.829 28.738 -0.107 0.000 0.902 299 Q HN 0.635 8.905 8.270 -0.000 0.000 0.421 300 c N 0.283 118.825 118.600 -0.098 0.000 2.413 300 c HA -0.114 4.456 4.570 0.001 0.000 0.276 300 c C 2.794 176.766 174.090 -0.197 0.000 1.236 300 c CA 1.329 57.596 56.329 -0.104 0.000 1.735 300 c CB -1.218 41.285 42.510 -0.012 0.000 2.031 300 c HN 0.575 8.805 8.230 -0.000 0.000 0.474 301 A N -0.055 122.682 122.820 -0.138 0.000 1.940 301 A HA -0.076 4.245 4.320 0.001 0.000 0.219 301 A C 2.334 179.744 177.584 -0.289 0.000 1.176 301 A CA 2.485 54.380 52.037 -0.235 0.000 0.631 301 A CB -0.799 18.209 19.000 0.013 0.000 0.814 301 A HN 0.529 8.679 8.150 -0.000 0.000 0.446 302 V N -0.735 119.041 119.914 -0.231 0.000 2.255 302 V HA -0.195 3.925 4.120 0.001 0.000 0.243 302 V C 2.533 178.503 176.094 -0.206 0.000 1.038 302 V CA 1.745 63.934 62.300 -0.185 0.000 1.008 302 V CB -0.952 30.807 31.823 -0.107 0.000 0.645 302 V HN 0.339 8.529 8.190 -0.000 0.000 0.449 303 V N 0.170 119.967 119.914 -0.196 0.000 2.278 303 V HA -0.269 3.851 4.120 0.001 0.000 0.251 303 V C 2.499 178.425 176.094 -0.281 0.000 1.062 303 V CA 2.089 64.273 62.300 -0.193 0.000 1.038 303 V CB -0.623 31.104 31.823 -0.159 0.000 0.646 303 V HN 0.582 8.772 8.190 -0.000 0.000 0.447 304 E N -0.460 119.475 120.200 -0.442 0.000 2.482 304 E HA 0.071 4.421 4.350 0.001 0.000 0.196 304 E C 1.783 177.905 176.600 -0.798 0.000 1.047 304 E CA 0.845 56.825 56.400 -0.701 0.000 0.869 304 E CB -0.076 28.945 29.700 -1.131 0.000 0.836 304 E HN 0.724 9.084 8.360 -0.000 0.000 0.520 305 G N 0.821 109.296 108.800 -0.542 0.000 2.137 305 G HA2 -0.323 3.637 3.960 0.001 0.000 0.237 305 G HA3 -0.323 3.637 3.960 0.001 0.000 0.237 305 G C 0.625 175.355 174.900 -0.283 0.000 1.002 305 G CA 0.455 45.343 45.100 -0.353 0.000 0.702 305 G HN 0.429 8.719 8.290 -0.000 0.000 0.515 306 Y N -0.943 119.190 120.300 -0.278 0.000 2.490 306 Y HA 0.467 5.017 4.550 0.001 0.000 0.285 306 Y C 1.704 177.520 175.900 -0.141 0.000 1.117 306 Y CA 0.015 57.955 58.100 -0.267 0.000 1.262 306 Y CB 0.522 38.640 38.460 -0.569 0.000 1.043 306 Y HN 0.262 8.542 8.280 -0.000 0.000 0.553 307 L N 0.558 121.762 121.223 -0.032 0.000 2.354 307 L HA 0.326 4.666 4.340 0.001 0.000 0.269 307 L C 0.020 176.884 176.870 -0.010 0.000 1.005 307 L CA -0.984 53.830 54.840 -0.043 0.000 0.819 307 L CB 2.131 44.067 42.059 -0.204 0.000 1.311 307 L HN 0.008 8.238 8.230 -0.000 0.000 0.423 308 T N -0.846 113.738 114.554 0.050 0.000 2.918 308 T HA 0.181 4.531 4.350 0.001 0.000 0.302 308 T C -1.617 173.167 174.700 0.139 0.000 1.045 308 T CA -1.318 60.822 62.100 0.066 0.000 1.114 308 T CB 0.946 69.845 68.868 0.053 0.000 0.965 308 T HN 0.477 8.717 8.240 -0.000 0.000 0.540 309 P HA -0.134 4.286 4.420 -0.000 0.000 0.218 309 P C 0.810 178.200 177.300 0.151 0.000 1.148 309 P CA 1.138 64.308 63.100 0.117 0.000 0.822 309 P CB -0.006 31.728 31.700 0.056 0.000 0.784 310 N N -0.534 118.229 118.700 0.105 0.000 2.313 310 N HA -0.065 4.676 4.740 0.001 0.000 0.207 310 N C 0.684 176.203 175.510 0.016 0.000 1.141 310 N CA -0.591 52.499 53.050 0.067 0.000 0.830 310 N CB -1.266 37.229 38.487 0.013 0.000 1.008 310 N HN 0.273 8.653 8.380 -0.000 0.000 0.481 311 Y N 0.629 120.953 120.300 0.040 0.000 2.812 311 Y HA 0.212 4.762 4.550 0.001 0.000 0.348 311 Y C -0.158 175.799 175.900 0.095 0.000 1.274 311 Y CA -0.761 57.321 58.100 -0.031 0.000 1.489 311 Y CB 0.232 38.655 38.460 -0.061 0.000 1.348 311 Y HN -0.097 8.183 8.280 -0.000 0.000 0.646 312 L N 4.373 125.663 121.223 0.112 0.000 2.329 312 L HA 0.385 4.725 4.340 0.001 0.000 0.279 312 L C -0.595 176.501 176.870 0.376 0.000 1.014 312 L CA -0.891 54.042 54.840 0.155 0.000 0.814 312 L CB 1.593 43.755 42.059 0.172 0.000 1.257 312 L HN 0.691 8.921 8.230 -0.000 0.000 0.424 313 L N 4.448 125.840 121.223 0.281 0.000 2.307 313 L HA 0.670 5.011 4.340 0.001 0.000 0.284 313 L C -0.816 176.100 176.870 0.077 0.000 1.023 313 L CA -0.066 54.965 54.840 0.319 0.000 0.810 313 L CB 1.340 43.675 42.059 0.460 0.000 1.231 313 L HN 0.716 8.946 8.230 -0.000 0.000 0.423 314 M N 2.934 122.586 119.600 0.086 0.000 2.593 314 M HA 0.490 4.971 4.480 0.001 0.000 0.290 314 M C 0.159 176.517 176.300 0.097 0.000 1.244 314 M CA -0.679 54.595 55.300 -0.043 0.000 0.857 314 M CB 2.243 34.788 32.600 -0.091 0.000 1.738 314 M HN 0.650 8.940 8.290 -0.000 0.000 0.461 315 G N -1.024 107.892 108.800 0.193 0.000 2.420 315 G HA2 0.266 4.227 3.960 0.001 0.000 0.284 315 G HA3 0.266 4.227 3.960 0.001 0.000 0.284 315 G C 0.216 175.248 174.900 0.220 0.000 1.177 315 G CA -0.192 45.074 45.100 0.276 0.000 0.841 315 G HN 1.029 9.319 8.290 -0.000 0.000 0.527 316 H N 0.901 120.022 119.070 0.084 0.000 2.321 316 H HA -0.252 4.304 4.556 0.001 0.000 0.295 316 H C 2.673 178.016 175.328 0.024 0.000 1.102 316 H CA 1.861 57.937 56.048 0.047 0.000 1.266 316 H CB 0.376 30.186 29.762 0.080 0.000 1.363 316 H HN 0.585 8.865 8.280 -0.000 0.000 0.492 317 S N -0.152 115.623 115.700 0.126 0.000 2.474 317 S HA -0.114 4.356 4.470 0.001 0.000 0.235 317 S C 1.408 176.011 174.600 0.006 0.000 0.997 317 S CA 1.181 59.383 58.200 0.003 0.000 0.949 317 S CB 0.120 63.273 63.200 -0.077 0.000 0.766 317 S HN 0.430 8.740 8.310 -0.000 0.000 0.517 318 D N 1.409 121.845 120.400 0.061 0.000 2.194 318 D HA 0.037 4.677 4.640 0.001 0.000 0.204 318 D C 1.980 178.271 176.300 -0.015 0.000 0.964 318 D CA 0.752 54.775 54.000 0.037 0.000 0.846 318 D CB -0.047 40.787 40.800 0.057 0.000 0.962 318 D HN 0.387 8.757 8.370 -0.000 0.000 0.490 319 V N 0.561 120.445 119.914 -0.050 0.000 2.379 319 V HA -0.023 4.098 4.120 0.001 0.000 0.243 319 V C 1.169 177.262 176.094 -0.003 0.000 1.035 319 V CA 0.800 63.029 62.300 -0.118 0.000 1.035 319 V CB 0.140 31.763 31.823 -0.334 0.000 0.673 319 V HN 0.040 8.230 8.190 -0.000 0.000 0.457 320 V N -2.174 117.746 119.914 0.011 0.000 3.130 320 V HA 0.603 4.723 4.120 0.001 0.000 0.310 320 V C -0.646 175.447 176.094 -0.001 0.000 1.158 320 V CA -1.303 61.023 62.300 0.043 0.000 1.029 320 V CB 1.789 33.665 31.823 0.088 0.000 1.057 320 V HN 0.248 8.438 8.190 -0.000 0.000 0.436 321 N N 1.624 120.337 118.700 0.021 0.000 2.399 321 N HA 0.554 5.295 4.740 0.001 0.000 0.259 321 N C -0.842 174.659 175.510 -0.015 0.000 1.160 321 N CA 0.190 53.242 53.050 0.003 0.000 0.946 321 N CB 0.029 38.529 38.487 0.021 0.000 1.156 321 N HN 0.959 9.339 8.380 -0.000 0.000 0.489 322 I N 2.188 122.727 120.570 -0.051 0.000 2.800 322 I HA 0.162 4.333 4.170 0.001 0.000 0.294 322 I C -1.396 174.696 176.117 -0.041 0.000 1.538 322 I CA -0.876 60.384 61.300 -0.067 0.000 1.010 322 I CB 1.141 39.016 38.000 -0.209 0.000 1.381 322 I HN 0.216 8.426 8.210 -0.000 0.000 0.462 323 L N 5.354 126.588 121.223 0.018 0.000 2.391 323 L HA 0.431 4.771 4.340 0.001 0.000 0.249 323 L C -0.275 176.685 176.870 0.151 0.000 1.308 323 L CA 0.794 55.667 54.840 0.056 0.000 1.209 323 L CB -0.767 41.346 42.059 0.090 0.000 1.401 323 L HN 0.639 8.869 8.230 -0.000 0.000 0.416 324 S N 3.524 119.273 115.700 0.080 0.000 2.543 324 S HA 0.578 5.048 4.470 0.001 0.000 0.274 324 S C -2.451 172.180 174.600 0.052 0.000 1.149 324 S CA -0.585 57.695 58.200 0.133 0.000 0.866 324 S CB 2.311 65.779 63.200 0.447 0.000 1.111 324 S HN 0.299 8.609 8.310 -0.000 0.000 0.457 325 P HA 0.312 4.732 4.420 -0.000 0.000 0.257 325 P C 0.467 177.250 177.300 -0.861 0.000 1.325 325 P CA 0.507 63.390 63.100 -0.361 0.000 0.850 325 P CB -0.397 31.235 31.700 -0.114 0.000 1.324 326 G N 1.096 109.570 108.800 -0.544 0.000 2.907 326 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 326 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 326 G C 0.365 175.141 174.900 -0.206 0.000 1.115 326 G CA -0.603 44.241 45.100 -0.426 0.000 0.760 326 G HN -0.008 8.282 8.290 -0.000 0.000 0.620 327 Q N 0.928 120.640 119.800 -0.146 0.000 2.062 327 Q HA -0.250 4.090 4.340 0.001 0.000 0.209 327 Q C 3.158 179.130 176.000 -0.047 0.000 0.996 327 Q CA 3.194 58.952 55.803 -0.075 0.000 0.859 327 Q CB -0.637 28.058 28.738 -0.072 0.000 0.920 327 Q HN 1.412 9.682 8.270 -0.000 0.000 0.415 328 A N 0.645 123.424 122.820 -0.069 0.000 1.908 328 A HA -0.178 4.143 4.320 0.001 0.000 0.218 328 A C 2.181 179.672 177.584 -0.154 0.000 1.181 328 A CA 1.405 53.397 52.037 -0.076 0.000 0.627 328 A CB -0.764 18.218 19.000 -0.030 0.000 0.818 328 A HN 0.422 8.572 8.150 -0.000 0.000 0.445 329 L N -2.285 118.818 121.223 -0.200 0.000 2.109 329 L HA -0.119 4.222 4.340 0.001 0.000 0.207 329 L C 2.481 179.129 176.870 -0.370 0.000 1.086 329 L CA 1.642 56.259 54.840 -0.373 0.000 0.760 329 L CB -0.370 41.431 42.059 -0.430 0.000 0.910 329 L HN 0.575 8.805 8.230 -0.000 0.000 0.437 330 Y N 1.248 121.341 120.300 -0.344 0.000 2.128 330 Y HA -0.321 4.229 4.550 0.001 0.000 0.284 330 Y C 2.481 178.149 175.900 -0.388 0.000 1.154 330 Y CA 2.096 60.003 58.100 -0.322 0.000 1.149 330 Y CB -0.223 38.113 38.460 -0.207 0.000 0.976 330 Y HN 0.306 8.586 8.280 -0.000 0.000 0.505 331 N N 0.398 118.985 118.700 -0.188 0.000 2.205 331 N HA -0.196 4.544 4.740 0.001 0.000 0.186 331 N C 1.919 177.190 175.510 -0.399 0.000 1.015 331 N CA 1.867 54.771 53.050 -0.245 0.000 0.862 331 N CB -0.359 38.058 38.487 -0.116 0.000 0.986 331 N HN 0.464 8.844 8.380 -0.000 0.000 0.429 332 I N 1.448 121.753 120.570 -0.443 0.000 2.193 332 I HA -0.187 3.984 4.170 0.001 0.000 0.240 332 I C 2.292 177.890 176.117 -0.864 0.000 1.084 332 I CA 0.770 61.778 61.300 -0.486 0.000 1.365 332 I CB -0.324 37.425 38.000 -0.419 0.000 1.064 332 I HN 0.063 8.273 8.210 -0.000 0.000 0.410 333 I N -0.447 119.399 120.570 -1.208 0.000 2.454 333 I HA -0.206 3.964 4.170 0.001 0.000 0.254 333 I C 2.587 177.929 176.117 -1.291 0.000 1.156 333 I CA 1.649 61.937 61.300 -1.688 0.000 1.433 333 I CB -0.711 36.523 38.000 -1.277 0.000 1.082 333 I HN 0.201 8.411 8.210 -0.000 0.000 0.432 334 S N 1.101 115.907 115.700 -1.489 0.000 2.469 334 S HA -0.155 4.315 4.470 0.001 0.000 0.238 334 S C 1.859 175.961 174.600 -0.830 0.000 0.998 334 S CA 1.359 58.361 58.200 -1.997 0.000 0.957 334 S CB -1.329 60.970 63.200 -1.502 0.000 0.764 334 S HN 0.750 9.060 8.310 -0.000 0.000 0.514 335 T N -3.457 110.817 114.554 -0.466 0.000 3.107 335 T HA 0.215 4.566 4.350 0.001 0.000 0.249 335 T C 0.095 174.899 174.700 0.172 0.000 1.096 335 T CA -0.730 61.322 62.100 -0.080 0.000 1.012 335 T CB -0.390 68.463 68.868 -0.025 0.000 0.977 335 T HN 0.357 8.597 8.240 -0.000 0.000 0.527 336 W N 3.486 124.729 121.300 -0.095 0.000 2.184 336 W HA 0.451 5.111 4.660 0.000 0.000 0.338 336 W C -2.223 174.368 176.519 0.121 0.000 1.257 336 W CA -2.979 54.382 57.345 0.027 0.000 1.243 336 W CB -0.153 29.336 29.460 0.049 0.000 1.122 336 W HN 0.008 8.188 8.180 -0.000 0.000 0.585 337 P HA -0.049 4.371 4.420 -0.000 0.000 0.271 337 P C 0.072 177.605 177.300 0.388 0.000 1.218 337 P CA 0.839 64.112 63.100 0.288 0.000 0.780 337 P CB 0.701 32.555 31.700 0.257 0.000 0.901 338 H N -1.890 117.215 119.070 0.058 0.000 3.882 338 H HA -0.201 4.355 4.556 0.001 0.000 0.165 338 H C 0.286 175.637 175.328 0.039 0.000 0.896 338 H CA 0.533 56.541 56.048 -0.066 0.000 1.243 338 H CB -1.717 27.824 29.762 -0.367 0.000 0.958 338 H HN 0.432 8.712 8.280 -0.000 0.000 0.400 339 F N 3.674 123.675 119.950 0.085 0.000 2.608 339 F HA 0.157 4.685 4.527 0.001 0.000 0.380 339 F C 0.937 176.632 175.800 -0.175 0.000 1.083 339 F CA 0.517 58.479 58.000 -0.062 0.000 1.266 339 F CB 0.444 39.317 39.000 -0.211 0.000 1.076 339 F HN -0.017 8.283 8.300 -0.000 0.000 0.574 340 K N 6.880 126.765 120.400 -0.858 0.000 2.284 340 K HA 0.142 4.462 4.320 0.001 0.000 0.287 340 K C -0.190 175.937 176.600 -0.789 0.000 1.081 340 K CA -0.511 55.436 56.287 -0.567 0.000 0.910 340 K CB 0.190 32.506 32.500 -0.306 0.000 1.088 340 K HN 0.702 8.952 8.250 -0.000 0.000 0.478 341 H N 0.000 118.958 119.070 -0.187 0.000 2.539 341 H HA 0.000 4.556 4.556 0.001 0.000 0.296 341 H CA 0.000 56.059 56.048 0.019 0.000 1.023 341 H CB 0.000 29.832 29.762 0.117 0.000 1.292 341 H HN 0.000 8.280 8.280 -0.000 0.000 0.496