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 2adb_1_A DATA FIRST_RESID 172 DATA SEQUENCE DAGMAMAGQS PVLRIIVENL FYPVTLDVLH QIFSKFGTVL KIITFTKNNQ DATA SEQUENCE FQALLQYADP VSAQHAKLSL DGQNIYNACC TLRIDFSKLT SLNVKYNNDK DATA SEQUENCE SRDYTRPDLP SGDSQPSLDQ TMAAAFG 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 172 D HA 0.000 4.688 4.640 0.080 0.000 0.175 172 D C 0.000 176.349 176.300 0.082 0.000 2.045 172 D CA 0.000 54.059 54.000 0.098 0.000 0.868 172 D CB 0.000 40.873 40.800 0.121 0.000 0.688 173 A N -0.803 122.071 122.820 0.090 0.000 2.799 173 A HA -0.327 4.036 4.320 0.070 0.000 0.287 173 A C 0.806 178.423 177.584 0.056 0.000 1.484 173 A CA 0.834 52.911 52.037 0.066 0.000 0.813 173 A CB -1.466 17.562 19.000 0.047 0.000 1.009 173 A HN 0.243 8.792 8.150 0.113 -0.331 0.545 174 G N -2.651 106.190 108.800 0.068 0.000 3.318 174 G HA2 -0.091 3.893 3.960 0.041 0.000 0.230 174 G HA3 -0.091 3.954 3.960 0.060 -0.050 0.230 174 G C -1.088 173.838 174.900 0.044 0.000 1.317 174 G CA -0.096 45.036 45.100 0.054 0.000 1.197 174 G HN 0.062 8.721 8.290 0.088 -0.316 0.514 175 M N -0.481 119.138 119.600 0.031 0.000 2.393 175 M HA 0.237 4.714 4.480 -0.004 0.000 0.299 175 M C -0.128 176.168 176.300 -0.007 0.000 1.103 175 M CA -1.201 54.100 55.300 0.001 0.000 0.910 175 M CB 2.552 35.136 32.600 -0.028 0.000 1.659 175 M HN -0.638 7.559 8.290 0.035 0.114 0.445 176 A N 3.407 126.218 122.820 -0.015 0.000 2.119 176 A HA -0.070 4.246 4.320 -0.007 0.000 0.217 176 A C 0.160 177.733 177.584 -0.019 0.000 1.153 176 A CA 0.932 52.961 52.037 -0.013 0.000 0.692 176 A CB -0.108 18.884 19.000 -0.013 0.000 0.799 176 A HN 0.168 8.306 8.150 -0.019 0.000 0.458 177 M N -0.762 118.821 119.600 -0.029 0.000 2.157 177 M HA 0.030 4.495 4.480 -0.025 0.000 0.304 177 M C -0.008 176.278 176.300 -0.023 0.000 1.171 177 M CA -1.181 54.101 55.300 -0.030 0.000 1.157 177 M CB -0.608 31.965 32.600 -0.044 0.000 1.403 177 M HN -0.607 7.611 8.290 -0.038 0.049 0.473 178 A N 0.380 123.187 122.820 -0.021 0.000 2.366 178 A HA -0.051 4.255 4.320 -0.023 0.000 0.250 178 A C -0.977 176.593 177.584 -0.023 0.000 1.099 178 A CA 0.154 52.178 52.037 -0.022 0.000 0.794 178 A CB 0.572 19.560 19.000 -0.021 0.000 1.056 178 A HN 0.215 8.353 8.150 -0.021 0.000 0.499 179 G N -2.865 105.912 108.800 -0.039 0.000 2.387 179 G HA2 0.011 4.169 3.960 -0.062 0.000 0.309 179 G HA3 0.011 3.942 3.960 -0.048 0.000 0.309 179 G C -1.907 172.929 174.900 -0.105 0.000 1.641 179 G CA 0.274 45.337 45.100 -0.063 0.000 0.904 179 G HN -0.203 8.061 8.290 -0.043 0.000 0.661 180 Q N 0.066 119.754 119.800 -0.187 0.000 1.988 180 Q HA 0.191 4.445 4.340 -0.144 0.000 0.202 180 Q C -1.093 174.727 176.000 -0.298 0.000 0.760 180 Q CA 0.053 55.739 55.803 -0.195 0.000 0.940 180 Q CB 1.508 30.161 28.738 -0.142 0.000 1.214 180 Q HN 0.395 8.521 8.270 -0.241 0.000 0.432 181 S N 2.864 118.244 115.700 -0.532 0.000 2.426 181 S HA 0.363 4.580 4.470 -0.421 0.000 0.236 181 S C -1.381 172.947 174.600 -0.453 0.000 1.368 181 S CA -2.964 54.816 58.200 -0.701 0.000 1.154 181 S CB 0.636 62.909 63.200 -1.546 0.000 1.037 181 S HN -0.556 7.410 8.310 -0.573 0.000 0.481 182 P HA 0.009 4.404 4.420 -0.041 0.000 0.249 182 P C -1.964 175.402 177.300 0.110 0.000 1.241 182 P CA 0.230 63.316 63.100 -0.022 0.000 0.781 182 P CB 0.368 32.069 31.700 0.001 0.000 1.088 183 V N -5.348 114.645 119.914 0.132 0.000 3.049 183 V HA 0.776 5.169 4.120 0.239 -0.130 0.309 183 V C -2.737 173.520 176.094 0.270 0.000 1.148 183 V CA -3.260 59.155 62.300 0.191 0.000 0.990 183 V CB 4.156 36.040 31.823 0.102 0.000 1.039 183 V HN -0.946 7.203 8.190 0.064 0.079 0.430 184 L N 2.979 124.323 121.223 0.202 0.000 2.362 184 L HA 0.675 5.325 4.340 0.187 -0.198 0.275 184 L C -0.117 176.789 176.870 0.059 0.000 0.998 184 L CA -2.226 52.705 54.840 0.151 0.000 0.820 184 L CB 2.441 44.587 42.059 0.145 0.000 1.270 184 L HN 1.083 9.295 8.230 0.161 0.114 0.415 185 R N 2.567 123.093 120.500 0.044 0.000 2.522 185 R HA -0.072 4.335 4.340 -0.029 -0.084 0.284 185 R C -0.646 175.630 176.300 -0.040 0.000 1.032 185 R CA 1.492 57.586 56.100 -0.010 0.000 1.049 185 R CB 0.358 30.658 30.300 -0.000 0.000 0.956 185 R HN 0.806 9.015 8.270 0.066 0.100 0.422 186 I N 4.473 124.984 120.570 -0.097 0.000 2.563 186 I HA 0.553 4.899 4.170 -0.026 -0.192 0.276 186 I C -1.180 174.862 176.117 -0.124 0.000 1.074 186 I CA -0.765 60.484 61.300 -0.084 0.000 1.124 186 I CB 0.414 38.346 38.000 -0.114 0.000 1.225 186 I HN 0.752 8.872 8.210 -0.150 0.000 0.482 187 I N 4.468 124.991 120.570 -0.079 0.000 2.793 187 I HA 0.564 4.652 4.170 -0.136 0.000 0.313 187 I C 0.611 176.712 176.117 -0.028 0.000 0.998 187 I CA -1.945 59.308 61.300 -0.077 0.000 1.140 187 I CB 2.789 40.759 38.000 -0.049 0.000 1.327 187 I HN 0.842 8.918 8.210 -0.047 0.105 0.491 188 V N -5.723 114.189 119.914 -0.003 0.000 4.614 188 V HA -0.474 3.669 4.120 0.039 0.000 0.246 188 V C -1.523 174.575 176.094 0.006 0.000 0.564 188 V CA 0.979 63.287 62.300 0.014 0.000 0.790 188 V CB -2.345 29.479 31.823 0.002 0.000 0.747 188 V HN 0.185 8.369 8.190 -0.011 0.000 1.119 189 E N -0.415 119.806 120.200 0.035 0.000 2.425 189 E HA -0.131 4.220 4.350 0.003 0.000 0.258 189 E C 1.268 177.811 176.600 -0.095 0.000 1.151 189 E CA 0.260 56.667 56.400 0.011 0.000 0.958 189 E CB 0.548 30.291 29.700 0.070 0.000 0.968 189 E HN -0.231 8.139 8.360 0.076 0.035 0.451 190 N N 0.337 118.966 118.700 -0.118 0.000 2.627 190 N HA -0.217 4.413 4.740 -0.184 0.000 0.196 190 N C -0.706 174.561 175.510 -0.405 0.000 1.268 190 N CA 0.910 53.852 53.050 -0.180 0.000 0.904 190 N CB -0.455 38.000 38.487 -0.053 0.000 1.016 190 N HN 0.331 8.679 8.380 -0.053 0.000 0.448 191 L N -3.352 117.490 121.223 -0.635 0.000 2.257 191 L HA 0.316 4.344 4.340 -0.519 0.000 0.257 191 L C -1.412 174.541 176.870 -1.528 0.000 1.033 191 L CA -0.703 53.685 54.840 -0.753 0.000 0.835 191 L CB 2.501 44.398 42.059 -0.270 0.000 1.398 191 L HN -0.733 7.075 8.230 -0.461 0.146 0.429 192 F N -2.916 116.532 119.950 -0.838 0.000 2.764 192 F HA 0.223 4.151 4.527 -0.999 0.000 0.342 192 F C -0.841 174.735 175.800 -0.373 0.000 0.873 192 F CA 0.582 58.145 58.000 -0.728 0.000 1.086 192 F CB 3.048 41.959 39.000 -0.149 0.000 0.937 192 F HN 0.197 8.246 8.300 -0.417 0.000 0.623 193 Y N -6.170 114.131 120.300 0.003 0.000 2.725 193 Y HA 0.485 5.240 4.550 0.342 0.000 0.333 193 Y C -2.874 173.175 175.900 0.249 0.000 1.242 193 Y CA -2.663 55.569 58.100 0.221 0.000 1.059 193 Y CB -0.375 38.169 38.460 0.141 0.000 1.306 193 Y HN -0.793 7.414 8.280 -0.121 0.000 0.454 194 P HA -0.055 4.423 4.420 0.095 0.000 0.252 194 P C -1.894 175.399 177.300 -0.011 0.000 1.635 194 P CA 1.513 64.703 63.100 0.150 0.000 1.206 194 P CB -1.113 30.712 31.700 0.208 0.000 1.911 195 V N 3.136 122.870 119.914 -0.299 0.000 3.155 195 V HA 0.120 4.180 4.120 -0.100 0.000 0.225 195 V C 0.563 176.569 176.094 -0.147 0.000 1.462 195 V CA 0.033 62.164 62.300 -0.280 0.000 1.270 195 V CB 1.961 33.449 31.823 -0.560 0.000 1.112 195 V HN 0.326 8.295 8.190 -0.254 0.069 0.479 196 T N 2.913 117.378 114.554 -0.149 0.000 2.582 196 T HA -0.538 3.808 4.350 -0.007 0.000 0.246 196 T C 1.603 176.306 174.700 0.006 0.000 1.236 196 T CA 5.637 67.728 62.100 -0.014 0.000 1.125 196 T CB -0.447 68.489 68.868 0.114 0.000 0.837 196 T HN -0.448 7.623 8.240 -0.282 0.000 0.458 197 L N -4.751 116.487 121.223 0.026 0.000 2.093 197 L HA -0.147 4.186 4.340 -0.012 0.000 0.208 197 L C 1.874 178.845 176.870 0.169 0.000 1.085 197 L CA 3.296 58.172 54.840 0.059 0.000 0.755 197 L CB -1.409 40.684 42.059 0.057 0.000 0.904 197 L HN 0.046 8.292 8.230 0.027 0.000 0.435 198 D N -1.154 119.337 120.400 0.153 0.000 2.347 198 D HA -0.066 4.658 4.640 0.140 0.000 0.215 198 D C 2.249 178.573 176.300 0.040 0.000 0.976 198 D CA 2.601 56.661 54.000 0.101 0.000 0.884 198 D CB -0.452 40.372 40.800 0.041 0.000 0.915 198 D HN -0.418 8.009 8.370 0.094 0.000 0.526 199 V N 0.976 120.918 119.914 0.046 0.000 2.685 199 V HA -0.188 3.961 4.120 0.048 0.000 0.244 199 V C 1.721 177.887 176.094 0.121 0.000 1.054 199 V CA 2.819 65.154 62.300 0.059 0.000 1.076 199 V CB 0.115 31.959 31.823 0.035 0.000 0.725 199 V HN -0.334 7.684 8.190 0.042 0.197 0.467 200 L N 0.373 121.638 121.223 0.071 0.000 2.012 200 L HA -0.414 4.027 4.340 0.169 0.000 0.210 200 L C 1.903 178.831 176.870 0.096 0.000 1.073 200 L CA 3.681 58.508 54.840 -0.023 0.000 0.748 200 L CB -1.361 40.492 42.059 -0.344 0.000 0.891 200 L HN 0.731 8.863 8.230 0.032 0.117 0.431 201 H N -1.157 117.901 119.070 -0.021 0.000 2.352 201 H HA -0.356 4.183 4.556 -0.029 0.000 0.299 201 H C 2.275 177.621 175.328 0.030 0.000 1.097 201 H CA 3.718 59.753 56.048 -0.021 0.000 1.311 201 H CB 0.059 29.741 29.762 -0.133 0.000 1.377 201 H HN -0.054 8.331 8.280 0.174 0.000 0.504 202 Q N -2.894 116.972 119.800 0.110 0.000 2.378 202 Q HA -0.115 4.184 4.340 -0.069 0.000 0.205 202 Q C 1.386 177.470 176.000 0.140 0.000 0.954 202 Q CA 2.672 58.494 55.803 0.031 0.000 0.901 202 Q CB -0.177 28.543 28.738 -0.029 0.000 0.981 202 Q HN -0.473 7.771 8.270 0.100 0.086 0.483 203 I N -0.932 119.799 120.570 0.269 0.000 3.883 203 I HA -0.022 4.277 4.170 0.215 0.000 0.305 203 I C 1.548 177.894 176.117 0.381 0.000 1.247 203 I CA 1.893 63.373 61.300 0.300 0.000 1.350 203 I CB 1.577 39.762 38.000 0.310 0.000 1.194 203 I HN -0.399 7.961 8.210 0.312 0.037 0.441 204 F N -0.795 119.290 119.950 0.226 0.000 2.615 204 F HA 0.002 4.857 4.527 0.548 0.000 0.297 204 F C 1.230 177.202 175.800 0.287 0.000 1.124 204 F CA 1.331 59.518 58.000 0.312 0.000 1.451 204 F CB -0.154 38.917 39.000 0.118 0.000 1.103 204 F HN 0.227 8.971 8.300 0.740 0.000 0.569 205 S N -1.290 114.623 115.700 0.355 0.000 2.442 205 S HA -0.208 4.608 4.470 0.247 -0.198 0.236 205 S C 0.637 175.317 174.600 0.133 0.000 1.007 205 S CA 1.877 60.221 58.200 0.239 0.000 0.965 205 S CB -0.038 63.274 63.200 0.186 0.000 0.773 205 S HN -0.509 7.979 8.310 0.351 0.033 0.504 206 K N -0.971 119.459 120.400 0.051 0.000 2.362 206 K HA -0.165 4.048 4.320 -0.179 0.000 0.200 206 K C 0.069 176.348 176.600 -0.535 0.000 1.046 206 K CA 1.210 57.349 56.287 -0.247 0.000 0.952 206 K CB -0.403 31.885 32.500 -0.352 0.000 0.753 206 K HN -0.538 7.758 8.250 0.143 0.040 0.466 207 F N -3.546 116.431 119.950 0.045 0.000 2.553 207 F HA 0.096 4.577 4.527 -0.077 0.000 0.282 207 F C 0.170 176.063 175.800 0.156 0.000 1.089 207 F CA 0.995 59.008 58.000 0.023 0.000 1.411 207 F CB 1.889 40.865 39.000 -0.041 0.000 1.125 207 F HN -0.585 7.719 8.300 0.283 0.166 0.610 208 G N -4.471 104.591 108.800 0.437 0.000 2.510 208 G HA2 0.126 4.256 3.960 0.284 0.000 0.277 208 G HA3 0.126 4.403 3.960 0.528 0.000 0.277 208 G C -2.260 172.882 174.900 0.402 0.000 1.223 208 G CA 0.673 46.032 45.100 0.432 0.000 0.887 208 G HN -0.596 7.986 8.290 0.487 0.000 0.485 209 T N 3.501 118.306 114.554 0.419 0.000 3.336 209 T HA 0.341 4.779 4.350 0.147 0.000 0.384 209 T C -0.469 174.295 174.700 0.107 0.000 1.704 209 T CA -0.638 61.593 62.100 0.220 0.000 1.334 209 T CB -0.485 68.487 68.868 0.173 0.000 1.131 209 T HN -0.023 8.858 8.240 0.528 -0.324 0.684 210 V N 5.661 125.409 119.914 -0.278 0.000 2.843 210 V HA -0.406 3.074 4.120 -1.066 0.000 0.305 210 V C -1.661 174.253 176.094 -0.300 0.000 1.120 210 V CA 1.961 63.878 62.300 -0.638 0.000 1.254 210 V CB 0.726 32.174 31.823 -0.625 0.000 0.901 210 V HN -0.114 7.987 8.190 -0.149 0.000 0.503 211 L N 7.255 128.341 121.223 -0.229 0.000 2.738 211 L HA 0.263 4.561 4.340 -0.071 0.000 0.175 211 L C -1.905 174.852 176.870 -0.188 0.000 1.125 211 L CA 0.753 55.523 54.840 -0.116 0.000 0.857 211 L CB 2.569 44.600 42.059 -0.046 0.000 1.300 211 L HN 1.049 9.023 8.230 -0.282 0.086 0.499 212 K N -5.343 114.914 120.400 -0.240 0.000 2.557 212 K HA 0.401 4.366 4.320 -0.592 0.000 0.257 212 K C -2.215 174.218 176.600 -0.279 0.000 0.933 212 K CA -0.767 55.314 56.287 -0.343 0.000 0.820 212 K CB 3.005 35.358 32.500 -0.245 0.000 1.330 212 K HN -0.369 7.768 8.250 -0.188 0.000 0.432 213 I N 0.483 120.859 120.570 -0.324 0.000 2.647 213 I HA 0.882 5.114 4.170 -0.193 -0.178 0.295 213 I C -1.855 174.167 176.117 -0.159 0.000 1.078 213 I CA -2.487 58.676 61.300 -0.227 0.000 1.048 213 I CB 3.369 41.246 38.000 -0.205 0.000 1.239 213 I HN 0.739 8.677 8.210 -0.452 0.000 0.421 214 I N 1.983 122.483 120.570 -0.116 0.000 2.648 214 I HA 0.557 4.845 4.170 -0.020 -0.130 0.304 214 I C -0.204 175.819 176.117 -0.156 0.000 1.009 214 I CA -2.593 58.676 61.300 -0.052 0.000 1.114 214 I CB 2.317 40.368 38.000 0.085 0.000 1.293 214 I HN 0.985 9.005 8.210 -0.142 0.106 0.449 215 T N 2.320 116.808 114.554 -0.111 0.000 3.008 215 T HA 0.510 4.671 4.350 -0.553 -0.143 0.328 215 T C -0.988 173.612 174.700 -0.167 0.000 1.020 215 T CA -1.101 60.840 62.100 -0.265 0.000 1.043 215 T CB 0.879 69.707 68.868 -0.068 0.000 1.010 215 T HN 0.875 9.125 8.240 0.018 0.000 0.466 216 F N 2.435 122.195 119.950 -0.318 0.000 2.551 216 F HA 0.505 4.969 4.527 -0.106 0.000 0.316 216 F C -1.325 174.260 175.800 -0.358 0.000 1.089 216 F CA -2.589 55.273 58.000 -0.231 0.000 0.915 216 F CB 2.154 41.078 39.000 -0.128 0.000 1.186 216 F HN 0.197 7.707 8.300 -1.317 0.000 0.456 217 T N 5.010 119.624 114.554 0.101 0.000 2.771 217 T HA -0.193 4.377 4.350 0.159 -0.124 0.277 217 T C 0.599 175.436 174.700 0.227 0.000 0.919 217 T CA 1.436 63.650 62.100 0.189 0.000 1.163 217 T CB -0.566 68.463 68.868 0.268 0.000 0.876 217 T HN 0.426 8.789 8.240 0.206 0.000 0.545 218 K N 8.415 128.949 120.400 0.223 0.000 2.054 218 K HA -0.172 4.325 4.320 0.296 0.000 0.242 218 K C 0.143 176.821 176.600 0.131 0.000 1.157 218 K CA -0.480 55.954 56.287 0.244 0.000 1.079 218 K CB -1.213 31.430 32.500 0.239 0.000 1.331 218 K HN -0.083 8.227 8.250 0.099 0.000 0.317 219 N N 3.067 121.829 118.700 0.103 0.000 3.662 219 N HA -0.486 4.294 4.740 0.066 0.000 0.214 219 N C -0.673 174.889 175.510 0.087 0.000 0.173 219 N CA 3.457 56.552 53.050 0.075 0.000 3.089 219 N CB -0.960 37.556 38.487 0.049 0.000 1.212 219 N HN 0.422 8.825 8.380 0.113 0.045 0.333 220 N N -0.740 118.011 118.700 0.084 0.000 2.193 220 N HA 0.159 4.955 4.740 0.093 0.000 0.210 220 N C 0.056 175.625 175.510 0.098 0.000 1.215 220 N CA 0.287 53.388 53.050 0.086 0.000 0.901 220 N CB 1.936 40.461 38.487 0.063 0.000 1.060 220 N HN -0.001 8.391 8.380 0.078 0.035 0.508 221 Q N 0.010 119.870 119.800 0.100 0.000 2.316 221 Q HA -0.033 4.367 4.340 0.100 0.000 0.215 221 Q C -1.801 174.303 176.000 0.173 0.000 1.020 221 Q CA -0.271 55.597 55.803 0.108 0.000 0.970 221 Q CB 1.751 30.532 28.738 0.071 0.000 1.187 221 Q HN -0.504 7.823 8.270 0.095 0.000 0.546 222 F N -0.318 119.613 119.950 -0.032 0.000 2.450 222 F HA 0.211 4.716 4.527 -0.037 0.000 0.332 222 F C -2.137 173.586 175.800 -0.128 0.000 1.093 222 F CA -0.805 57.152 58.000 -0.072 0.000 1.003 222 F CB 3.242 42.173 39.000 -0.115 0.000 1.151 222 F HN 0.112 8.522 8.300 0.183 0.000 0.474 223 Q N 4.773 124.076 119.800 -0.828 0.000 2.418 223 Q HA 0.604 4.945 4.340 -0.477 -0.287 0.282 223 Q C -2.650 172.658 176.000 -1.153 0.000 1.044 223 Q CA -1.396 53.930 55.803 -0.796 0.000 0.813 223 Q CB 5.135 33.498 28.738 -0.625 0.000 1.428 223 Q HN 0.479 7.985 8.270 -1.273 0.000 0.402 224 A N 2.149 124.524 122.820 -0.741 0.000 2.386 224 A HA 0.830 4.823 4.320 -0.762 -0.131 0.308 224 A C -3.063 174.259 177.584 -0.436 0.000 1.128 224 A CA -2.619 49.054 52.037 -0.605 0.000 0.789 224 A CB 4.064 22.844 19.000 -0.366 0.000 1.325 224 A HN 1.110 8.845 8.150 -0.503 0.113 0.437 225 L N 0.646 121.685 121.223 -0.307 0.000 2.555 225 L HA 0.884 5.384 4.340 -0.109 -0.225 0.264 225 L C -2.392 174.407 176.870 -0.118 0.000 0.972 225 L CA 0.044 54.797 54.840 -0.145 0.000 0.876 225 L CB 4.095 46.141 42.059 -0.022 0.000 1.216 225 L HN 0.154 8.200 8.230 -0.307 0.000 0.415 226 L N 3.901 125.063 121.223 -0.102 0.000 2.410 226 L HA 0.985 5.456 4.340 -0.135 -0.213 0.270 226 L C -2.772 174.089 176.870 -0.014 0.000 0.983 226 L CA -1.734 53.033 54.840 -0.120 0.000 0.822 226 L CB 4.388 46.297 42.059 -0.251 0.000 1.285 226 L HN 0.874 9.066 8.230 -0.063 0.000 0.409 227 Q N 3.609 123.394 119.800 -0.025 0.000 2.214 227 Q HA 0.515 5.055 4.340 0.134 -0.120 0.251 227 Q C -1.455 174.596 176.000 0.085 0.000 0.936 227 Q CA -1.256 54.583 55.803 0.059 0.000 0.894 227 Q CB 3.925 32.670 28.738 0.011 0.000 1.252 227 Q HN 0.741 8.957 8.270 -0.090 0.000 0.448 228 Y N 1.935 122.247 120.300 0.020 0.000 2.602 228 Y HA 0.106 4.834 4.550 0.034 -0.158 0.330 228 Y C -0.690 175.227 175.900 0.028 0.000 1.114 228 Y CA -0.343 57.782 58.100 0.042 0.000 1.182 228 Y CB 3.461 41.976 38.460 0.091 0.000 1.305 228 Y HN 0.617 9.088 8.280 0.318 0.000 0.502 229 A N 0.584 123.567 122.820 0.272 0.000 1.855 229 A HA -0.126 4.259 4.320 0.108 0.000 0.215 229 A C -0.772 176.893 177.584 0.136 0.000 1.191 229 A CA 1.638 53.774 52.037 0.165 0.000 0.613 229 A CB 0.517 19.611 19.000 0.158 0.000 0.829 229 A HN 0.681 8.944 8.150 0.364 0.105 0.442 230 D N -5.300 115.195 120.400 0.159 0.000 2.440 230 D HA 0.403 5.065 4.640 0.037 0.000 0.239 230 D C -2.071 174.193 176.300 -0.061 0.000 1.084 230 D CA -3.813 50.220 54.000 0.055 0.000 0.843 230 D CB -0.097 40.750 40.800 0.079 0.000 1.097 230 D HN -0.412 8.131 8.370 0.289 0.000 0.531 231 P HA -0.102 4.226 4.420 -0.152 0.000 0.223 231 P C 0.158 177.401 177.300 -0.094 0.000 1.151 231 P CA 1.573 64.598 63.100 -0.124 0.000 0.787 231 P CB 0.524 32.135 31.700 -0.148 0.000 0.788 232 V N -0.852 119.031 119.914 -0.052 0.000 2.379 232 V HA -0.235 3.883 4.120 -0.004 0.000 0.245 232 V C 2.180 178.288 176.094 0.024 0.000 1.044 232 V CA 3.728 66.022 62.300 -0.009 0.000 1.036 232 V CB -0.716 31.108 31.823 0.002 0.000 0.664 232 V HN 0.041 8.179 8.190 -0.042 0.027 0.453 233 S N -0.090 115.610 115.700 0.001 0.000 2.402 233 S HA -0.229 4.370 4.470 0.215 0.000 0.229 233 S C 1.688 176.192 174.600 -0.161 0.000 1.021 233 S CA 3.265 61.492 58.200 0.045 0.000 0.974 233 S CB -0.202 63.062 63.200 0.107 0.000 0.800 233 S HN -0.647 7.645 8.310 -0.029 0.000 0.484 234 A N 1.664 124.223 122.820 -0.436 0.000 1.930 234 A HA -0.152 3.734 4.320 -0.723 0.000 0.215 234 A C 2.260 179.835 177.584 -0.015 0.000 1.176 234 A CA 2.568 54.309 52.037 -0.492 0.000 0.632 234 A CB -0.778 17.890 19.000 -0.553 0.000 0.819 234 A HN -0.256 7.561 8.150 -0.388 0.100 0.445 235 Q N -1.459 118.418 119.800 0.128 0.000 1.985 235 Q HA -0.472 4.051 4.340 0.306 0.000 0.207 235 Q C 1.971 178.012 176.000 0.069 0.000 0.996 235 Q CA 3.521 59.435 55.803 0.185 0.000 0.851 235 Q CB -0.465 28.360 28.738 0.146 0.000 0.921 235 Q HN 0.181 8.372 8.270 0.051 0.110 0.418 236 H N -0.144 118.897 119.070 -0.049 0.000 2.390 236 H HA -0.421 4.117 4.556 -0.031 0.000 0.298 236 H C 1.798 176.945 175.328 -0.302 0.000 1.106 236 H CA 2.656 58.675 56.048 -0.049 0.000 1.297 236 H CB 0.386 30.213 29.762 0.108 0.000 1.375 236 H HN -0.295 8.092 8.280 0.178 0.000 0.509 237 A N -3.427 119.124 122.820 -0.448 0.000 2.067 237 A HA -0.250 2.861 4.320 -2.015 0.000 0.217 237 A C 1.078 178.292 177.584 -0.615 0.000 1.156 237 A CA 2.929 54.357 52.037 -1.015 0.000 0.683 237 A CB -0.555 18.020 19.000 -0.708 0.000 0.808 237 A HN 0.350 8.375 8.150 -0.208 0.000 0.455 238 K N -0.015 120.179 120.400 -0.343 0.000 2.044 238 K HA -0.199 3.941 4.320 -0.300 0.000 0.204 238 K C 2.170 178.621 176.600 -0.249 0.000 1.049 238 K CA 2.703 58.803 56.287 -0.312 0.000 0.945 238 K CB 0.215 32.450 32.500 -0.442 0.000 0.724 238 K HN -0.548 7.388 8.250 -0.251 0.164 0.440 239 L N -0.592 120.528 121.223 -0.172 0.000 2.012 239 L HA -0.461 3.831 4.340 -0.080 0.000 0.236 239 L C 2.483 179.269 176.870 -0.140 0.000 1.099 239 L CA 3.647 58.427 54.840 -0.100 0.000 0.821 239 L CB -0.907 41.156 42.059 0.006 0.000 0.918 239 L HN 0.197 8.342 8.230 -0.142 0.000 0.445 240 S N -3.451 112.115 115.700 -0.222 0.000 2.436 240 S HA -0.177 4.240 4.470 -0.087 0.000 0.228 240 S C 1.735 176.165 174.600 -0.284 0.000 1.014 240 S CA 3.379 61.447 58.200 -0.220 0.000 0.950 240 S CB 0.394 63.445 63.200 -0.248 0.000 0.784 240 S HN -0.235 7.923 8.310 -0.253 0.000 0.504 241 L N -2.252 118.728 121.223 -0.406 0.000 2.642 241 L HA 0.368 4.743 4.340 -0.274 -0.199 0.233 241 L C 0.322 177.059 176.870 -0.221 0.000 1.077 241 L CA 0.250 54.881 54.840 -0.349 0.000 0.879 241 L CB 1.087 42.820 42.059 -0.544 0.000 1.151 241 L HN -0.200 7.613 8.230 -0.505 0.114 0.495 242 D N -0.785 119.490 120.400 -0.208 0.000 2.194 242 D HA -0.052 4.517 4.640 -0.119 0.000 0.204 242 D C 2.061 178.292 176.300 -0.116 0.000 0.964 242 D CA 2.276 56.189 54.000 -0.146 0.000 0.846 242 D CB 0.779 41.484 40.800 -0.159 0.000 0.962 242 D HN -0.078 8.022 8.370 -0.250 0.120 0.490 243 G N -1.776 106.954 108.800 -0.118 0.000 2.408 243 G HA2 -0.208 3.709 3.960 -0.072 0.000 0.217 243 G HA3 -0.208 3.784 3.960 -0.078 -0.078 0.217 243 G C -0.467 174.388 174.900 -0.074 0.000 1.150 243 G CA 1.292 46.341 45.100 -0.084 0.000 0.776 243 G HN -0.365 7.839 8.290 -0.143 0.000 0.542 244 Q N -3.823 115.923 119.800 -0.090 0.000 2.804 244 Q HA 0.073 4.372 4.340 -0.069 0.000 0.302 244 Q C -2.232 173.702 176.000 -0.110 0.000 0.885 244 Q CA -1.202 54.552 55.803 -0.082 0.000 0.759 244 Q CB 0.707 29.405 28.738 -0.066 0.000 1.465 244 Q HN -0.842 7.359 8.270 -0.115 0.000 0.432 245 N N -1.825 116.811 118.700 -0.106 0.000 2.290 245 N HA -0.095 4.660 4.740 -0.170 -0.118 0.269 245 N C -0.519 174.871 175.510 -0.201 0.000 1.295 245 N CA 0.724 53.683 53.050 -0.150 0.000 0.932 245 N CB 0.847 39.265 38.487 -0.114 0.000 1.128 245 N HN 0.229 8.560 8.380 -0.082 0.000 0.532 246 I N -4.519 115.838 120.570 -0.354 0.000 4.228 246 I HA 0.128 4.113 4.170 -0.308 0.000 0.298 246 I C -1.340 174.480 176.117 -0.495 0.000 1.206 246 I CA 0.629 61.596 61.300 -0.554 0.000 1.322 246 I CB 1.134 38.544 38.000 -0.983 0.000 1.411 246 I HN 0.077 8.051 8.210 -0.393 0.000 0.454 247 Y N -5.218 115.088 120.300 0.009 0.000 2.677 247 Y HA 0.097 4.650 4.550 0.006 0.000 0.334 247 Y C -0.865 175.040 175.900 0.008 0.000 1.196 247 Y CA -2.178 55.926 58.100 0.007 0.000 1.059 247 Y CB 0.313 38.777 38.460 0.006 0.000 1.315 247 Y HN -0.974 6.984 8.280 -0.537 0.000 0.455 248 N N 0.279 119.101 118.700 0.204 0.000 2.666 248 N HA -0.446 4.349 4.740 0.091 0.000 0.248 248 N C -0.807 174.756 175.510 0.087 0.000 1.118 248 N CA 0.451 53.578 53.050 0.127 0.000 0.722 248 N CB -0.417 38.147 38.487 0.129 0.000 1.050 248 N HN 0.494 8.994 8.380 0.200 0.000 0.550 249 A N -6.491 116.365 122.820 0.059 0.000 2.790 249 A HA -0.260 4.067 4.320 0.011 0.000 0.277 249 A C -0.209 177.395 177.584 0.034 0.000 1.435 249 A CA 1.256 53.312 52.037 0.031 0.000 0.877 249 A CB -1.561 17.454 19.000 0.026 0.000 1.007 249 A HN 0.156 8.294 8.150 0.057 0.046 0.613 250 C N -5.837 113.498 119.300 0.059 0.000 3.038 250 C HA 0.154 4.646 4.460 0.054 0.000 0.279 250 C C -0.016 175.007 174.990 0.055 0.000 1.276 250 C CA -1.753 57.309 59.018 0.073 0.000 1.697 250 C CB 1.492 29.303 27.740 0.119 0.000 2.032 250 C HN -0.155 8.073 8.230 0.086 0.053 0.636 251 C N 1.082 120.387 119.300 0.008 0.000 2.994 251 C HA 0.327 4.799 4.460 0.020 0.000 0.250 251 C C -0.553 174.410 174.990 -0.045 0.000 1.814 251 C CA -1.266 57.740 59.018 -0.021 0.000 1.730 251 C CB 1.285 28.965 27.740 -0.099 0.000 3.258 251 C HN -0.007 8.216 8.230 -0.011 0.000 0.472 252 T N 0.598 115.134 114.554 -0.031 0.000 4.320 252 T HA -0.090 4.229 4.350 -0.051 0.000 0.221 252 T C -0.513 174.172 174.700 -0.026 0.000 0.896 252 T CA -0.112 61.967 62.100 -0.035 0.000 0.928 252 T CB -1.760 67.092 68.868 -0.026 0.000 1.369 252 T HN -0.069 8.160 8.240 -0.018 0.000 0.836 253 L N 2.640 123.852 121.223 -0.019 0.000 2.490 253 L HA -0.267 4.083 4.340 0.017 0.000 0.274 253 L C -0.208 176.651 176.870 -0.019 0.000 1.201 253 L CA 0.950 55.792 54.840 0.005 0.000 0.869 253 L CB 0.116 42.204 42.059 0.049 0.000 1.123 253 L HN -0.425 7.709 8.230 -0.031 0.077 0.484 254 R N 3.744 124.234 120.500 -0.016 0.000 2.308 254 R HA 0.272 4.713 4.340 -0.044 -0.127 0.305 254 R C -1.638 174.647 176.300 -0.026 0.000 1.053 254 R CA -0.625 55.457 56.100 -0.031 0.000 0.957 254 R CB 1.509 31.792 30.300 -0.029 0.000 1.022 254 R HN 0.333 8.598 8.270 -0.008 0.000 0.461 255 I N 6.112 126.652 120.570 -0.050 0.000 2.610 255 I HA 0.650 4.993 4.170 -0.023 -0.187 0.289 255 I C -2.888 173.144 176.117 -0.142 0.000 1.163 255 I CA -1.329 59.945 61.300 -0.043 0.000 1.044 255 I CB 3.524 41.557 38.000 0.055 0.000 1.251 255 I HN 0.568 9.100 8.210 -0.075 -0.367 0.424 256 D N 6.675 126.984 120.400 -0.152 0.000 2.599 256 D HA 0.260 4.633 4.640 -0.446 0.000 0.252 256 D C -1.977 174.219 176.300 -0.173 0.000 1.232 256 D CA -1.603 52.246 54.000 -0.251 0.000 0.819 256 D CB 4.013 44.740 40.800 -0.123 0.000 1.401 256 D HN 0.578 8.901 8.370 -0.079 0.000 0.429 257 F N -0.904 119.051 119.950 0.009 0.000 2.459 257 F HA 0.481 5.224 4.527 0.018 -0.205 0.346 257 F C 1.257 177.064 175.800 0.011 0.000 1.128 257 F CA -0.515 57.490 58.000 0.010 0.000 1.268 257 F CB 0.677 39.677 39.000 -0.000 0.000 1.161 257 F HN 0.104 8.212 8.300 -0.321 0.000 0.583 258 S N 0.801 116.639 115.700 0.229 0.000 2.624 258 S HA -0.090 4.443 4.470 0.104 0.000 0.263 258 S C 0.207 174.862 174.600 0.092 0.000 1.287 258 S CA -0.678 57.596 58.200 0.123 0.000 0.990 258 S CB 1.458 64.715 63.200 0.094 0.000 0.950 258 S HN -0.206 8.268 8.310 0.274 0.000 0.561 259 K N 0.778 121.214 120.400 0.060 0.000 2.243 259 K HA -0.077 4.264 4.320 0.036 0.000 0.201 259 K C 0.480 177.094 176.600 0.023 0.000 1.051 259 K CA 1.054 57.363 56.287 0.037 0.000 0.970 259 K CB -0.225 32.291 32.500 0.027 0.000 0.755 259 K HN 0.275 8.560 8.250 0.059 0.000 0.465 260 L N 0.217 121.456 121.223 0.026 0.000 1.973 260 L HA -0.165 4.178 4.340 0.006 0.000 0.208 260 L C 1.063 177.938 176.870 0.008 0.000 1.073 260 L CA 2.233 57.081 54.840 0.014 0.000 0.746 260 L CB -0.027 42.041 42.059 0.016 0.000 0.891 260 L HN -0.130 8.122 8.230 0.037 0.000 0.433 261 T N -5.736 108.828 114.554 0.017 0.000 5.888 261 T HA -0.367 3.996 4.350 0.022 0.000 0.275 261 T C -1.447 173.252 174.700 -0.001 0.000 2.123 261 T CA 1.741 63.844 62.100 0.005 0.000 3.523 261 T CB -0.645 68.210 68.868 -0.022 0.000 1.240 261 T HN 0.192 8.451 8.240 0.032 0.000 1.133 262 S N -2.934 112.767 115.700 0.002 0.000 2.385 262 S HA 0.079 4.765 4.470 0.001 -0.216 0.191 262 S C -0.772 173.824 174.600 -0.007 0.000 1.196 262 S CA -0.654 57.544 58.200 -0.003 0.000 1.178 262 S CB 1.628 64.822 63.200 -0.010 0.000 1.258 262 S HN -0.389 7.844 8.310 0.005 0.080 0.430 263 L N 2.609 123.829 121.223 -0.004 0.000 2.456 263 L HA -0.018 4.319 4.340 -0.004 0.000 0.272 263 L C -0.564 176.285 176.870 -0.034 0.000 1.189 263 L CA 0.210 55.042 54.840 -0.013 0.000 0.846 263 L CB 0.468 42.519 42.059 -0.013 0.000 1.111 263 L HN -0.375 7.857 8.230 0.003 0.000 0.475 264 N N 2.085 120.763 118.700 -0.037 0.000 2.518 264 N HA 0.083 4.785 4.740 -0.063 0.000 0.254 264 N C -0.708 174.761 175.510 -0.069 0.000 0.979 264 N CA -0.976 52.042 53.050 -0.054 0.000 0.930 264 N CB 0.784 39.244 38.487 -0.044 0.000 1.152 264 N HN 0.120 8.485 8.380 -0.024 0.000 0.505 265 V N 5.510 125.364 119.914 -0.101 0.000 3.032 265 V HA -0.277 3.779 4.120 -0.106 0.000 0.307 265 V C -0.921 175.076 176.094 -0.162 0.000 1.097 265 V CA 0.915 63.137 62.300 -0.131 0.000 1.191 265 V CB 0.923 32.644 31.823 -0.169 0.000 0.964 265 V HN 0.488 8.615 8.190 -0.105 0.000 0.494 266 K N 5.370 125.661 120.400 -0.182 0.000 2.448 266 K HA 0.290 4.419 4.320 -0.319 0.000 0.220 266 K C -1.007 175.209 176.600 -0.639 0.000 1.259 266 K CA -0.296 55.837 56.287 -0.257 0.000 0.810 266 K CB 3.231 35.721 32.500 -0.016 0.000 1.540 266 K HN 0.631 8.805 8.250 -0.126 0.000 0.434 267 Y N -6.079 114.218 120.300 -0.005 0.000 2.365 267 Y HA 0.073 4.625 4.550 0.003 0.000 0.324 267 Y C -0.011 175.899 175.900 0.017 0.000 1.330 267 Y CA -0.256 57.847 58.100 0.006 0.000 1.271 267 Y CB 2.279 40.745 38.460 0.012 0.000 1.306 267 Y HN -0.579 7.667 8.280 -0.057 0.000 0.451 268 N N 3.722 122.524 118.700 0.169 0.000 2.666 268 N HA -0.299 4.514 4.740 0.121 0.000 0.194 268 N C 0.113 175.710 175.510 0.144 0.000 1.220 268 N CA 0.952 54.086 53.050 0.140 0.000 0.928 268 N CB -0.442 38.116 38.487 0.119 0.000 0.997 268 N HN 0.547 9.002 8.380 0.124 0.000 0.447 269 N N -0.987 117.810 118.700 0.162 0.000 2.037 269 N HA -0.302 4.477 4.740 0.064 0.000 0.196 269 N C 0.157 175.720 175.510 0.089 0.000 1.034 269 N CA 2.751 55.856 53.050 0.092 0.000 0.861 269 N CB -0.063 38.449 38.487 0.042 0.000 1.039 269 N HN -0.044 8.356 8.380 0.249 0.129 0.427 270 D N -6.695 113.770 120.400 0.109 0.000 2.430 270 D HA 0.078 4.785 4.640 0.111 0.000 0.289 270 D C -1.370 175.006 176.300 0.127 0.000 1.215 270 D CA 0.761 54.826 54.000 0.108 0.000 0.838 270 D CB 1.372 42.221 40.800 0.083 0.000 1.290 270 D HN -0.476 7.973 8.370 0.132 0.000 0.521 271 K N -2.510 117.966 120.400 0.128 0.000 2.567 271 K HA 0.374 4.780 4.320 0.144 0.000 0.199 271 K C -1.950 174.707 176.600 0.095 0.000 1.412 271 K CA -0.610 55.751 56.287 0.124 0.000 1.020 271 K CB 3.906 36.473 32.500 0.111 0.000 1.487 271 K HN -0.387 7.945 8.250 0.136 0.000 0.531 272 S N -2.652 113.087 115.700 0.065 0.000 2.579 272 S HA 0.382 4.925 4.470 -0.015 -0.082 0.290 272 S C -2.177 172.399 174.600 -0.040 0.000 1.123 272 S CA 0.116 58.315 58.200 -0.002 0.000 0.894 272 S CB 2.430 65.617 63.200 -0.022 0.000 1.095 272 S HN -0.304 7.941 8.310 0.088 0.118 0.450 273 R N -0.475 119.962 120.500 -0.105 0.000 2.912 273 R HA 0.374 4.626 4.340 -0.147 0.000 0.262 273 R C -2.757 173.287 176.300 -0.426 0.000 1.057 273 R CA -2.057 53.935 56.100 -0.181 0.000 0.981 273 R CB 3.266 33.527 30.300 -0.065 0.000 1.201 273 R HN -0.362 7.840 8.270 -0.115 0.000 0.484 274 D N -1.000 119.158 120.400 -0.403 0.000 2.780 274 D HA 0.282 4.511 4.640 -0.685 0.000 0.242 274 D C -1.292 174.834 176.300 -0.291 0.000 1.135 274 D CA -1.365 52.361 54.000 -0.457 0.000 0.859 274 D CB 2.976 43.631 40.800 -0.242 0.000 1.530 274 D HN 0.135 8.368 8.370 -0.230 0.000 0.493 275 Y N 1.170 121.444 120.300 -0.044 0.000 2.458 275 Y HA 0.269 4.826 4.550 0.012 0.000 0.256 275 Y C 0.599 176.494 175.900 -0.009 0.000 1.159 275 Y CA -0.788 57.303 58.100 -0.015 0.000 1.261 275 Y CB 0.559 39.002 38.460 -0.028 0.000 1.119 275 Y HN 0.025 8.081 8.280 -0.374 0.000 0.524 276 T N -1.098 113.505 114.554 0.081 0.000 3.015 276 T HA 0.001 4.391 4.350 0.067 0.000 0.250 276 T C 0.698 175.413 174.700 0.025 0.000 1.057 276 T CA 0.333 62.462 62.100 0.048 0.000 1.066 276 T CB 1.089 69.972 68.868 0.025 0.000 0.959 276 T HN 0.297 8.861 8.240 0.013 -0.316 0.488 277 R N 2.037 122.538 120.500 0.001 0.000 2.827 277 R HA 0.047 4.387 4.340 -0.000 0.000 0.269 277 R C -1.027 175.296 176.300 0.038 0.000 1.048 277 R CA -1.055 55.045 56.100 0.000 0.000 1.173 277 R CB -1.314 28.962 30.300 -0.041 0.000 1.070 277 R HN -0.201 8.454 8.270 -0.021 -0.397 0.498 278 P HA -0.151 4.301 4.420 0.053 0.000 0.214 278 P C -0.440 176.909 177.300 0.082 0.000 1.163 278 P CA 2.181 65.314 63.100 0.055 0.000 0.889 278 P CB 0.387 32.115 31.700 0.047 0.000 0.790 279 D N -7.885 112.566 120.400 0.084 0.000 2.440 279 D HA 0.021 4.761 4.640 0.166 0.000 0.481 279 D C -0.688 175.663 176.300 0.085 0.000 1.095 279 D CA -0.115 53.953 54.000 0.113 0.000 1.044 279 D CB 1.281 42.139 40.800 0.096 0.000 1.513 279 D HN -0.217 8.188 8.370 0.058 0.000 0.416 280 L N 0.008 121.249 121.223 0.031 0.000 4.618 280 L HA -0.353 3.995 4.340 0.013 0.000 0.579 280 L C -1.946 174.975 176.870 0.085 0.000 1.197 280 L CA 0.792 55.649 54.840 0.029 0.000 0.491 280 L CB -0.953 41.097 42.059 -0.015 0.000 0.324 280 L HN -0.523 7.720 8.230 0.023 0.000 1.156 281 P HA 0.123 4.613 4.420 0.117 0.000 0.293 281 P C -0.680 176.767 177.300 0.245 0.000 1.298 281 P CA -0.826 62.368 63.100 0.157 0.000 0.757 281 P CB 0.913 32.707 31.700 0.156 0.000 1.262 282 S N -3.533 112.273 115.700 0.177 0.000 2.578 282 S HA 0.048 4.653 4.470 0.225 0.000 0.231 282 S C 0.216 174.746 174.600 -0.116 0.000 0.994 282 S CA -0.268 58.001 58.200 0.116 0.000 0.956 282 S CB 0.035 63.269 63.200 0.057 0.000 0.870 282 S HN 0.331 8.712 8.310 0.118 0.000 0.494 283 G N 0.742 109.465 108.800 -0.128 0.000 2.159 283 G HA2 -0.396 3.419 3.960 -0.242 0.000 0.227 283 G HA3 -0.396 3.233 3.960 -0.551 0.000 0.227 283 G C -0.003 174.832 174.900 -0.107 0.000 0.986 283 G CA 0.320 45.236 45.100 -0.306 0.000 0.651 283 G HN 0.063 8.367 8.290 0.136 0.068 0.523 284 D N 1.218 121.598 120.400 -0.033 0.000 2.178 284 D HA -0.163 4.462 4.640 -0.026 0.000 0.201 284 D C 0.477 176.779 176.300 0.004 0.000 0.980 284 D CA 1.145 55.138 54.000 -0.011 0.000 0.842 284 D CB 0.136 40.943 40.800 0.011 0.000 0.948 284 D HN 0.150 8.450 8.370 -0.009 0.064 0.472 285 S N 0.152 115.865 115.700 0.022 0.000 2.673 285 S HA -0.223 4.265 4.470 0.031 0.000 0.308 285 S C -0.105 174.508 174.600 0.021 0.000 1.246 285 S CA 0.605 58.823 58.200 0.030 0.000 1.077 285 S CB 0.150 63.379 63.200 0.047 0.000 0.814 285 S HN -0.519 7.779 8.310 0.035 0.033 0.503 286 Q N 7.737 127.549 119.800 0.020 0.000 2.443 286 Q HA 0.167 4.516 4.340 0.015 0.000 0.232 286 Q C -0.875 175.137 176.000 0.020 0.000 1.026 286 Q CA -0.607 55.207 55.803 0.018 0.000 0.924 286 Q CB -0.309 28.441 28.738 0.019 0.000 1.256 286 Q HN 0.234 8.518 8.270 0.022 0.000 0.519 287 P HA -0.146 4.287 4.420 0.022 0.000 0.272 287 P C -1.279 176.033 177.300 0.020 0.000 1.243 287 P CA -0.061 63.053 63.100 0.023 0.000 0.803 287 P CB 0.545 32.263 31.700 0.031 0.000 0.974 288 S N -0.648 115.062 115.700 0.018 0.000 2.736 288 S HA 0.138 4.611 4.470 0.005 0.000 0.285 288 S C -0.523 174.077 174.600 0.000 0.000 1.163 288 S CA -0.172 58.032 58.200 0.006 0.000 1.025 288 S CB 1.941 65.142 63.200 0.001 0.000 1.030 288 S HN 0.123 8.446 8.310 0.021 0.000 0.486 289 L N 3.801 125.016 121.223 -0.013 0.000 2.612 289 L HA -0.102 4.255 4.340 0.028 0.000 0.230 289 L C 0.342 177.143 176.870 -0.116 0.000 1.140 289 L CA 0.997 55.820 54.840 -0.028 0.000 0.896 289 L CB -0.174 41.873 42.059 -0.019 0.000 1.065 289 L HN 0.399 8.621 8.230 -0.013 0.000 0.447 290 D N -1.725 118.623 120.400 -0.088 0.000 2.234 290 D HA -0.168 4.398 4.640 -0.124 0.000 0.205 290 D C 0.311 176.584 176.300 -0.045 0.000 0.962 290 D CA 2.363 56.312 54.000 -0.084 0.000 0.855 290 D CB 0.220 40.984 40.800 -0.059 0.000 0.951 290 D HN 0.109 8.340 8.370 -0.057 0.105 0.500 291 Q N -4.913 114.875 119.800 -0.020 0.000 2.024 291 Q HA 0.135 4.474 4.340 -0.002 0.000 0.227 291 Q C 0.922 176.930 176.000 0.013 0.000 0.720 291 Q CA 0.550 56.352 55.803 -0.002 0.000 0.884 291 Q CB 2.863 31.598 28.738 -0.005 0.000 1.212 291 Q HN -0.381 7.851 8.270 -0.019 0.027 0.450 292 T N 2.860 117.425 114.554 0.019 0.000 3.115 292 T HA 0.063 4.427 4.350 0.024 0.000 0.235 292 T C 1.083 175.809 174.700 0.044 0.000 0.999 292 T CA 2.024 64.141 62.100 0.028 0.000 1.276 292 T CB 0.581 69.465 68.868 0.026 0.000 0.967 292 T HN 0.487 8.635 8.240 0.012 0.099 0.420 293 M N 0.805 120.443 119.600 0.064 0.000 2.556 293 M HA 0.154 4.680 4.480 0.077 0.000 0.245 293 M C 0.849 177.243 176.300 0.155 0.000 1.128 293 M CA 1.034 56.393 55.300 0.099 0.000 1.069 293 M CB 0.349 33.019 32.600 0.117 0.000 1.469 293 M HN -0.261 8.064 8.290 0.059 0.000 0.494 294 A N -0.252 122.642 122.820 0.123 0.000 2.054 294 A HA -0.250 4.247 4.320 0.141 -0.092 0.223 294 A C 0.899 178.610 177.584 0.211 0.000 1.169 294 A CA 2.214 54.331 52.037 0.134 0.000 0.655 294 A CB -0.714 18.298 19.000 0.021 0.000 0.812 294 A HN 0.305 8.456 8.150 0.071 0.042 0.462 295 A N -2.697 120.207 122.820 0.141 0.000 2.121 295 A HA -0.133 4.251 4.320 0.107 0.000 0.218 295 A C -0.020 177.630 177.584 0.110 0.000 1.154 295 A CA 1.849 53.953 52.037 0.112 0.000 0.679 295 A CB 0.068 19.106 19.000 0.063 0.000 0.795 295 A HN -0.016 8.154 8.150 0.106 0.043 0.458 296 A N -3.309 119.588 122.820 0.129 0.000 1.690 296 A HA 0.217 4.490 4.320 -0.078 0.000 0.213 296 A C 0.719 178.197 177.584 -0.177 0.000 1.785 296 A CA 0.143 52.170 52.037 -0.017 0.000 1.230 296 A CB 1.124 20.110 19.000 -0.024 0.000 1.175 296 A HN 0.100 8.195 8.150 0.187 0.168 0.468 297 F N -2.384 117.567 119.950 0.001 0.000 2.989 297 F HA -0.523 4.005 4.527 0.002 0.000 0.339 297 F C -0.645 175.156 175.800 0.002 0.000 0.689 297 F CA 0.678 58.679 58.000 0.002 0.000 0.936 297 F CB -1.825 37.176 39.000 0.002 0.000 1.438 297 F HN 0.326 8.654 8.300 0.217 0.102 0.320 298 G N 0.000 108.584 108.800 -0.360 0.000 5.446 298 G HA2 0.000 nan 3.960 nan 0.000 0.244 298 G HA3 0.000 3.824 3.960 -0.226 0.000 0.244 298 G CA 0.000 44.949 45.100 -0.252 0.000 0.502 298 G HN 0.000 7.864 8.290 -0.496 0.129 0.925