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 1ddf_1_A DATA FIRST_RESID 201 DATA SEQUENCE METVAINLSD VDLSKYITTI AGVMTLSQVK GFVRKNGVNE AKIDEIKNDN DATA SEQUENCE VQDTAEQKVQ LLRNWHQLHG KKEAYDTLIK DLKKANLCTL AEKIQTIILK DATA SEQUENCE DITSDSENSN FRNEIQSLVL EHHHHHH 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 201 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 201 M C 0.000 176.299 176.300 -0.002 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 201 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 202 E N -1.662 118.537 120.200 -0.001 0.000 4.201 202 E HA -0.192 4.158 4.350 -0.000 0.000 0.387 202 E C -1.020 175.579 176.600 -0.001 0.000 0.566 202 E CA 0.571 56.971 56.400 -0.001 0.000 1.404 202 E CB -0.751 28.948 29.700 -0.001 0.000 1.860 202 E HN 0.319 8.679 8.360 -0.001 0.000 0.379 203 T N -1.237 113.316 114.554 -0.001 0.000 0.541 203 T HA -0.222 4.126 4.350 -0.002 0.000 0.774 203 T C -0.956 173.743 174.700 -0.001 0.000 0.992 203 T CA 0.785 62.884 62.100 -0.001 0.000 4.077 203 T CB 0.336 69.203 68.868 -0.001 0.000 2.303 203 T HN -0.521 7.617 8.240 -0.002 0.101 0.398 204 V N 1.482 121.395 119.914 -0.002 0.000 2.720 204 V HA -0.261 3.857 4.120 -0.003 0.000 0.307 204 V C -0.460 175.634 176.094 0.001 0.000 1.071 204 V CA 1.748 64.047 62.300 -0.002 0.000 1.199 204 V CB 0.331 32.154 31.823 -0.001 0.000 0.900 204 V HN 0.147 8.336 8.190 -0.002 0.000 0.494 205 A N 8.152 130.973 122.820 0.001 0.000 2.793 205 A HA 0.098 4.421 4.320 0.005 0.000 0.301 205 A C -0.974 176.615 177.584 0.009 0.000 1.172 205 A CA -0.506 51.534 52.037 0.005 0.000 0.973 205 A CB -0.600 18.403 19.000 0.004 0.000 1.164 205 A HN 0.247 8.396 8.150 -0.001 0.000 0.542 206 I N -1.594 118.981 120.570 0.009 0.000 9.216 206 I HA -0.454 3.725 4.170 0.016 0.000 0.126 206 I C -1.887 174.237 176.117 0.012 0.000 1.867 206 I CA 0.378 61.687 61.300 0.016 0.000 2.042 206 I CB 0.441 38.456 38.000 0.025 0.000 3.973 206 I HN -0.459 7.690 8.210 0.006 0.066 0.171 207 N N 1.188 119.897 118.700 0.015 0.000 2.142 207 N HA 0.096 4.839 4.740 0.005 0.000 0.233 207 N C 0.033 175.551 175.510 0.013 0.000 1.335 207 N CA 0.171 53.224 53.050 0.006 0.000 0.837 207 N CB 0.717 39.199 38.487 -0.009 0.000 1.238 207 N HN 0.020 8.413 8.380 0.022 0.000 0.501 208 L N 1.789 123.031 121.223 0.032 0.000 2.934 208 L HA 0.103 4.452 4.340 0.016 0.000 0.233 208 L C -0.007 176.896 176.870 0.055 0.000 1.358 208 L CA -0.405 54.459 54.840 0.040 0.000 1.233 208 L CB -1.338 40.767 42.059 0.076 0.000 1.594 208 L HN -0.023 8.231 8.230 0.041 0.000 0.439 209 S N 1.822 117.546 115.700 0.040 0.000 2.436 209 S HA -0.154 4.349 4.470 0.055 0.000 0.228 209 S C 0.507 175.137 174.600 0.050 0.000 1.014 209 S CA 2.320 60.547 58.200 0.045 0.000 0.950 209 S CB 0.265 63.483 63.200 0.030 0.000 0.784 209 S HN -0.500 7.741 8.310 0.027 0.085 0.504 210 D N 0.331 120.756 120.400 0.043 0.000 2.894 210 D HA 0.195 4.869 4.640 0.057 0.000 0.248 210 D C -0.182 176.156 176.300 0.064 0.000 1.291 210 D CA -0.813 53.218 54.000 0.052 0.000 0.840 210 D CB -0.549 40.276 40.800 0.042 0.000 1.044 210 D HN -0.077 8.292 8.370 0.033 0.020 0.484 211 V N -0.669 119.284 119.914 0.065 0.000 2.546 211 V HA -0.299 3.801 4.120 -0.033 0.000 0.254 211 V C -0.724 175.456 176.094 0.144 0.000 1.076 211 V CA 1.933 64.255 62.300 0.038 0.000 1.087 211 V CB 0.365 32.215 31.823 0.045 0.000 0.674 211 V HN -0.537 7.614 8.190 0.073 0.083 0.470 212 D N -4.865 115.626 120.400 0.151 0.000 2.705 212 D HA -0.361 4.360 4.640 0.135 0.000 0.240 212 D C -1.221 175.228 176.300 0.249 0.000 1.137 212 D CA 0.568 54.671 54.000 0.172 0.000 0.677 212 D CB -1.015 39.873 40.800 0.147 0.000 1.049 212 D HN 0.256 8.668 8.370 0.121 0.031 0.427 213 L N -1.491 119.890 121.223 0.264 0.000 2.698 213 L HA -0.322 4.277 4.340 0.432 0.000 0.272 213 L C -0.557 176.468 176.870 0.258 0.000 1.154 213 L CA 1.528 56.574 54.840 0.342 0.000 0.964 213 L CB -0.733 41.552 42.059 0.376 0.000 1.272 213 L HN -0.057 8.308 8.230 0.226 0.000 0.483 214 S N 4.407 120.179 115.700 0.121 0.000 1.610 214 S HA -0.033 4.085 4.470 -0.586 0.000 0.134 214 S C 0.298 174.772 174.600 -0.210 0.000 0.563 214 S CA 0.690 58.755 58.200 -0.225 0.000 1.548 214 S CB 0.253 63.360 63.200 -0.156 0.000 0.843 214 S HN -0.099 8.354 8.310 0.238 0.000 0.275 215 K N 1.938 122.191 120.400 -0.245 0.000 2.323 215 K HA -0.009 4.155 4.320 -0.261 0.000 0.197 215 K C 0.995 177.345 176.600 -0.417 0.000 1.043 215 K CA 1.829 57.882 56.287 -0.390 0.000 0.997 215 K CB 0.886 33.053 32.500 -0.556 0.000 0.807 215 K HN -0.522 7.602 8.250 -0.211 0.000 0.497 216 Y N -3.342 116.942 120.300 -0.027 0.000 2.529 216 Y HA -0.198 4.339 4.550 -0.023 0.000 0.290 216 Y C 1.251 177.162 175.900 0.019 0.000 1.177 216 Y CA 1.243 59.335 58.100 -0.014 0.000 1.305 216 Y CB -0.719 37.723 38.460 -0.031 0.000 1.047 216 Y HN 0.071 8.252 8.280 -0.166 0.000 0.522 217 I N -2.292 118.358 120.570 0.133 0.000 2.394 217 I HA -0.346 3.940 4.170 0.193 0.000 0.251 217 I C 1.482 177.646 176.117 0.079 0.000 1.136 217 I CA 1.267 62.649 61.300 0.138 0.000 1.425 217 I CB -1.379 36.690 38.000 0.115 0.000 1.079 217 I HN -0.111 8.076 8.210 0.061 0.059 0.425 218 T N 2.564 117.133 114.554 0.026 0.000 2.814 218 T HA -0.160 4.207 4.350 0.027 0.000 0.254 218 T C 1.545 176.257 174.700 0.019 0.000 1.037 218 T CA 4.713 66.822 62.100 0.014 0.000 1.143 218 T CB -0.429 68.428 68.868 -0.019 0.000 0.866 218 T HN -0.547 7.674 8.240 -0.008 0.015 0.431 219 T N 3.650 118.212 114.554 0.014 0.000 2.897 219 T HA -0.278 4.080 4.350 0.013 0.000 0.271 219 T C 1.573 176.300 174.700 0.045 0.000 1.084 219 T CA 4.350 66.466 62.100 0.026 0.000 1.123 219 T CB -0.128 68.760 68.868 0.034 0.000 0.865 219 T HN -0.538 7.697 8.240 -0.008 0.000 0.496 220 I N 0.566 121.172 120.570 0.061 0.000 2.235 220 I HA -0.487 3.705 4.170 0.037 0.000 0.241 220 I C 1.150 177.277 176.117 0.016 0.000 1.085 220 I CA 3.256 64.582 61.300 0.043 0.000 1.378 220 I CB -0.194 37.839 38.000 0.054 0.000 1.076 220 I HN -0.410 7.800 8.210 0.074 0.045 0.415 221 A N -1.206 121.629 122.820 0.026 0.000 2.032 221 A HA -0.357 3.968 4.320 0.008 0.000 0.221 221 A C 0.993 178.585 177.584 0.013 0.000 1.165 221 A CA 2.217 54.266 52.037 0.020 0.000 0.645 221 A CB -0.546 18.477 19.000 0.039 0.000 0.807 221 A HN -0.655 7.521 8.150 0.043 0.000 0.453 222 G N -3.712 105.096 108.800 0.013 0.000 2.446 222 G HA2 -0.200 3.765 3.960 0.009 0.000 0.217 222 G HA3 -0.200 3.765 3.960 0.009 0.000 0.217 222 G C 1.591 176.493 174.900 0.004 0.000 1.168 222 G CA 1.773 46.879 45.100 0.009 0.000 0.771 222 G HN -0.554 7.709 8.290 0.018 0.038 0.551 223 V N -2.639 117.275 119.914 0.001 0.000 3.235 223 V HA 0.055 4.172 4.120 -0.004 0.000 0.259 223 V C -0.045 176.041 176.094 -0.014 0.000 1.133 223 V CA 0.617 62.913 62.300 -0.006 0.000 1.128 223 V CB -0.405 31.414 31.823 -0.007 0.000 0.757 223 V HN -0.586 7.606 8.190 0.004 0.000 0.469 224 M N -0.531 119.058 119.600 -0.018 0.000 2.114 224 M HA 0.071 4.529 4.480 -0.037 0.000 0.293 224 M C -1.165 175.129 176.300 -0.011 0.000 1.201 224 M CA 1.296 56.579 55.300 -0.028 0.000 1.107 224 M CB 1.247 33.821 32.600 -0.044 0.000 1.405 224 M HN -0.609 7.537 8.290 -0.013 0.137 0.486 225 T N -2.305 112.243 114.554 -0.009 0.000 2.870 225 T HA 0.208 4.560 4.350 0.003 0.000 0.277 225 T C 0.714 175.422 174.700 0.013 0.000 1.000 225 T CA -1.543 60.558 62.100 0.002 0.000 0.982 225 T CB 1.034 69.901 68.868 -0.001 0.000 1.249 225 T HN -0.130 8.100 8.240 -0.017 0.000 0.589 226 L N -0.186 121.047 121.223 0.016 0.000 2.162 226 L HA 0.132 4.491 4.340 0.032 0.000 0.205 226 L C 1.780 178.666 176.870 0.027 0.000 1.086 226 L CA 2.084 56.939 54.840 0.025 0.000 0.778 226 L CB -0.009 42.062 42.059 0.021 0.000 0.928 226 L HN 0.075 8.312 8.230 0.012 0.000 0.446 227 S N -1.596 114.115 115.700 0.020 0.000 2.406 227 S HA -0.225 4.257 4.470 0.022 0.000 0.228 227 S C 1.852 176.466 174.600 0.024 0.000 1.020 227 S CA 2.881 61.093 58.200 0.019 0.000 0.965 227 S CB -0.440 62.767 63.200 0.012 0.000 0.798 227 S HN -0.066 8.253 8.310 0.015 0.000 0.488 228 Q N 1.079 120.890 119.800 0.019 0.000 1.990 228 Q HA -0.266 4.083 4.340 0.016 0.000 0.200 228 Q C 2.197 178.227 176.000 0.050 0.000 0.980 228 Q CA 3.755 59.568 55.803 0.017 0.000 0.832 228 Q CB -0.118 28.614 28.738 -0.009 0.000 0.897 228 Q HN 0.222 8.485 8.270 0.013 0.015 0.427 229 V N -0.864 119.083 119.914 0.054 0.000 2.469 229 V HA -0.499 3.715 4.120 0.157 0.000 0.251 229 V C 1.626 177.812 176.094 0.153 0.000 1.064 229 V CA 4.175 66.550 62.300 0.125 0.000 1.066 229 V CB -0.433 31.450 31.823 0.099 0.000 0.667 229 V HN -0.557 7.652 8.190 0.031 0.000 0.461 230 K N 0.557 121.008 120.400 0.086 0.000 1.969 230 K HA -0.470 3.883 4.320 0.055 0.000 0.216 230 K C 2.265 178.891 176.600 0.043 0.000 1.048 230 K CA 4.252 60.573 56.287 0.056 0.000 0.948 230 K CB -0.433 32.088 32.500 0.036 0.000 0.726 230 K HN -0.351 7.830 8.250 0.065 0.109 0.442 231 G N -2.987 105.839 108.800 0.044 0.000 2.479 231 G HA2 -0.260 3.702 3.960 0.004 0.000 0.220 231 G HA3 -0.260 3.717 3.960 0.030 0.000 0.220 231 G C 1.263 176.185 174.900 0.036 0.000 1.115 231 G CA 1.801 46.917 45.100 0.027 0.000 0.757 231 G HN -0.486 7.831 8.290 0.044 0.000 0.560 232 F N 3.361 123.263 119.950 -0.079 0.000 2.009 232 F HA -0.335 4.103 4.527 -0.149 0.000 0.293 232 F C 1.880 177.591 175.800 -0.149 0.000 1.156 232 F CA 2.335 60.249 58.000 -0.143 0.000 1.168 232 F CB 0.274 39.161 39.000 -0.188 0.000 0.981 232 F HN -0.610 7.646 8.300 0.186 0.156 0.475 233 V N -1.527 117.949 119.914 -0.729 0.000 2.282 233 V HA -0.543 2.871 4.120 -1.175 0.000 0.249 233 V C 2.077 177.974 176.094 -0.327 0.000 1.057 233 V CA 3.551 65.446 62.300 -0.675 0.000 1.032 233 V CB -1.119 30.606 31.823 -0.163 0.000 0.645 233 V HN -0.402 7.695 8.190 -0.155 0.000 0.447 234 R N -2.129 118.266 120.500 -0.175 0.000 2.127 234 R HA -0.287 4.012 4.340 -0.069 0.000 0.238 234 R C 1.287 177.521 176.300 -0.111 0.000 1.134 234 R CA 3.034 59.077 56.100 -0.096 0.000 0.975 234 R CB -0.059 30.213 30.300 -0.048 0.000 0.865 234 R HN -0.558 7.633 8.270 -0.132 0.000 0.447 235 K N -4.278 116.031 120.400 -0.152 0.000 2.827 235 K HA 0.070 4.345 4.320 -0.074 0.000 0.222 235 K C -0.652 175.847 176.600 -0.169 0.000 1.114 235 K CA -0.049 56.169 56.287 -0.115 0.000 1.206 235 K CB -0.939 31.522 32.500 -0.066 0.000 1.035 235 K HN -0.565 7.456 8.250 -0.186 0.117 0.464 236 N N -1.565 117.013 118.700 -0.203 0.000 2.390 236 N HA 0.092 4.765 4.740 -0.111 0.000 0.259 236 N C -0.590 174.903 175.510 -0.028 0.000 1.395 236 N CA -0.515 52.437 53.050 -0.164 0.000 0.852 236 N CB 1.715 39.943 38.487 -0.432 0.000 1.371 236 N HN -0.419 7.760 8.380 -0.178 0.094 0.491 237 G N -0.834 107.950 108.800 -0.028 0.000 2.176 237 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.252 237 G HA3 -0.264 3.707 3.960 0.019 0.000 0.252 237 G C 0.153 175.059 174.900 0.010 0.000 1.024 237 G CA 0.811 45.913 45.100 0.003 0.000 0.755 237 G HN -0.312 7.949 8.290 -0.049 0.000 0.507 238 V N -0.219 119.695 119.914 0.001 0.000 3.252 238 V HA 0.036 4.166 4.120 0.017 0.000 0.350 238 V C -1.406 174.689 176.094 0.002 0.000 1.329 238 V CA -1.574 60.734 62.300 0.014 0.000 1.258 238 V CB -0.914 30.928 31.823 0.031 0.000 1.208 238 V HN -0.845 7.308 8.190 -0.028 0.019 0.462 239 N N -3.688 115.010 118.700 -0.003 0.000 4.102 239 N HA -0.334 4.404 4.740 -0.003 0.000 0.315 239 N C 0.085 175.592 175.510 -0.005 0.000 2.203 239 N CA 0.645 53.694 53.050 -0.002 0.000 2.949 239 N CB 0.329 38.816 38.487 0.001 0.000 0.308 239 N HN -0.502 7.777 8.380 -0.003 0.099 0.727 240 E N 3.493 123.690 120.200 -0.006 0.000 2.112 240 E HA -0.254 4.090 4.350 -0.010 0.000 0.190 240 E C 1.499 178.098 176.600 -0.001 0.000 0.979 240 E CA 2.397 58.793 56.400 -0.006 0.000 0.814 240 E CB -0.085 29.611 29.700 -0.006 0.000 0.762 240 E HN 0.559 8.916 8.360 -0.005 0.000 0.460 241 A N -0.791 122.029 122.820 0.000 0.000 1.933 241 A HA -0.244 4.077 4.320 0.003 0.000 0.218 241 A C 2.016 179.603 177.584 0.005 0.000 1.175 241 A CA 2.993 55.032 52.037 0.003 0.000 0.628 241 A CB -0.570 18.432 19.000 0.002 0.000 0.814 241 A HN -0.009 8.141 8.150 -0.000 0.000 0.444 242 K N -1.989 118.415 120.400 0.006 0.000 2.002 242 K HA -0.296 4.031 4.320 0.012 0.000 0.209 242 K C 1.959 178.568 176.600 0.014 0.000 1.048 242 K CA 3.290 59.584 56.287 0.011 0.000 0.930 242 K CB -0.365 32.142 32.500 0.013 0.000 0.714 242 K HN -0.285 7.956 8.250 0.004 0.011 0.438 243 I N -1.395 119.182 120.570 0.012 0.000 2.454 243 I HA -0.412 3.771 4.170 0.022 0.000 0.254 243 I C 1.650 177.775 176.117 0.013 0.000 1.156 243 I CA 2.613 63.922 61.300 0.014 0.000 1.433 243 I CB -1.040 36.964 38.000 0.006 0.000 1.082 243 I HN -0.725 7.489 8.210 0.007 0.000 0.432 244 D N -0.664 119.742 120.400 0.009 0.000 2.104 244 D HA -0.353 4.291 4.640 0.008 0.000 0.194 244 D C 2.110 178.417 176.300 0.011 0.000 0.994 244 D CA 3.861 57.866 54.000 0.008 0.000 0.830 244 D CB -0.185 40.619 40.800 0.006 0.000 0.959 244 D HN -0.374 7.856 8.370 0.007 0.144 0.452 245 E N -0.616 119.591 120.200 0.012 0.000 2.106 245 E HA -0.195 4.162 4.350 0.011 0.000 0.192 245 E C 2.514 179.124 176.600 0.017 0.000 0.984 245 E CA 2.753 59.160 56.400 0.013 0.000 0.806 245 E CB -0.055 29.653 29.700 0.013 0.000 0.750 245 E HN -0.725 7.642 8.360 0.012 0.000 0.458 246 I N -2.921 117.661 120.570 0.020 0.000 3.444 246 I HA -0.210 3.976 4.170 0.025 0.000 0.287 246 I C 1.074 177.205 176.117 0.023 0.000 1.302 246 I CA 2.298 63.613 61.300 0.025 0.000 1.368 246 I CB -0.388 37.632 38.000 0.034 0.000 1.048 246 I HN -0.626 7.520 8.210 0.020 0.076 0.487 247 K N -0.693 119.718 120.400 0.018 0.000 2.102 247 K HA -0.130 4.201 4.320 0.019 0.000 0.206 247 K C 2.023 178.631 176.600 0.014 0.000 1.031 247 K CA 3.021 59.318 56.287 0.016 0.000 0.962 247 K CB 0.611 33.118 32.500 0.013 0.000 0.811 247 K HN -0.248 7.806 8.250 0.016 0.206 0.453 248 N N -0.564 118.143 118.700 0.012 0.000 2.309 248 N HA -0.218 4.528 4.740 0.010 0.000 0.182 248 N C 1.933 177.450 175.510 0.011 0.000 1.018 248 N CA 2.654 55.710 53.050 0.010 0.000 0.876 248 N CB -0.137 38.356 38.487 0.009 0.000 0.972 248 N HN -0.573 7.814 8.380 0.012 0.000 0.434 249 D N -1.128 119.280 120.400 0.013 0.000 2.265 249 D HA -0.196 4.451 4.640 0.012 0.000 0.208 249 D C -0.119 176.189 176.300 0.014 0.000 0.977 249 D CA 2.052 56.060 54.000 0.014 0.000 0.871 249 D CB 0.427 41.237 40.800 0.016 0.000 0.925 249 D HN -0.518 7.837 8.370 0.014 0.023 0.485 250 N N -1.835 116.874 118.700 0.015 0.000 2.732 250 N HA 0.129 4.876 4.740 0.013 0.000 0.230 250 N C -0.646 174.872 175.510 0.014 0.000 1.487 250 N CA -0.251 52.807 53.050 0.015 0.000 0.765 250 N CB 1.274 39.771 38.487 0.017 0.000 1.384 250 N HN -0.602 7.632 8.380 0.015 0.156 0.530 251 V N -0.368 119.553 119.914 0.012 0.000 2.594 251 V HA -0.305 3.821 4.120 0.012 0.000 0.253 251 V C 0.166 176.266 176.094 0.010 0.000 1.069 251 V CA 2.040 64.346 62.300 0.011 0.000 1.082 251 V CB 0.197 32.025 31.823 0.009 0.000 0.680 251 V HN -0.237 7.959 8.190 0.011 0.000 0.469 252 Q N -2.814 116.992 119.800 0.010 0.000 2.719 252 Q HA 0.191 4.537 4.340 0.009 0.000 0.376 252 Q C -1.476 174.529 176.000 0.010 0.000 0.856 252 Q CA -1.147 54.662 55.803 0.009 0.000 1.038 252 Q CB 0.273 29.015 28.738 0.007 0.000 1.418 252 Q HN -0.412 7.835 8.270 0.010 0.029 0.395 253 D N 0.738 121.145 120.400 0.012 0.000 2.602 253 D HA 0.188 4.834 4.640 0.011 0.000 0.245 253 D C -1.321 174.988 176.300 0.015 0.000 1.325 253 D CA 0.443 54.450 54.000 0.012 0.000 0.952 253 D CB 1.794 42.602 40.800 0.013 0.000 1.317 253 D HN -0.564 7.814 8.370 0.013 0.000 0.577 254 T N 4.023 118.585 114.554 0.013 0.000 3.266 254 T HA 0.054 4.415 4.350 0.019 0.000 0.278 254 T C -0.307 174.402 174.700 0.014 0.000 1.010 254 T CA -1.092 61.017 62.100 0.015 0.000 0.909 254 T CB 0.056 68.931 68.868 0.012 0.000 1.122 254 T HN 0.130 8.377 8.240 0.011 0.000 0.536 255 A N 0.917 123.746 122.820 0.014 0.000 1.865 255 A HA 0.007 4.333 4.320 0.010 0.000 0.216 255 A C 0.600 178.194 177.584 0.015 0.000 1.315 255 A CA 2.275 54.319 52.037 0.012 0.000 0.605 255 A CB -0.246 18.760 19.000 0.010 0.000 0.984 255 A HN -0.406 7.684 8.150 0.014 0.068 0.470 256 E N -2.733 117.478 120.200 0.017 0.000 2.415 256 E HA -0.095 4.268 4.350 0.021 0.000 0.197 256 E C 1.809 178.427 176.600 0.030 0.000 1.007 256 E CA 1.083 57.496 56.400 0.021 0.000 0.890 256 E CB 0.300 30.011 29.700 0.018 0.000 0.891 256 E HN 0.297 8.667 8.360 0.016 0.000 0.496 257 Q N -0.004 119.814 119.800 0.029 0.000 2.248 257 Q HA -0.331 4.032 4.340 0.039 0.000 0.208 257 Q C 1.912 177.940 176.000 0.047 0.000 0.984 257 Q CA 2.696 58.521 55.803 0.036 0.000 0.875 257 Q CB -1.011 27.745 28.738 0.031 0.000 0.910 257 Q HN 0.579 8.863 8.270 0.024 0.000 0.433 258 K N -1.918 118.508 120.400 0.042 0.000 2.009 258 K HA -0.264 4.088 4.320 0.054 0.000 0.210 258 K C 2.164 178.805 176.600 0.069 0.000 1.049 258 K CA 3.572 59.889 56.287 0.050 0.000 0.929 258 K CB -0.582 31.938 32.500 0.034 0.000 0.714 258 K HN 0.237 8.479 8.250 0.033 0.028 0.440 259 V N -2.712 117.238 119.914 0.061 0.000 3.217 259 V HA -0.224 3.952 4.120 0.094 0.000 0.264 259 V C 2.088 178.237 176.094 0.091 0.000 1.135 259 V CA 2.362 64.707 62.300 0.076 0.000 1.142 259 V CB -0.384 31.469 31.823 0.051 0.000 0.754 259 V HN -0.494 7.724 8.190 0.047 0.000 0.484 260 Q N 1.013 120.861 119.800 0.080 0.000 2.049 260 Q HA -0.198 4.190 4.340 0.079 0.000 0.198 260 Q C 2.075 178.141 176.000 0.109 0.000 0.971 260 Q CA 3.510 59.362 55.803 0.082 0.000 0.833 260 Q CB -0.104 28.670 28.738 0.060 0.000 0.896 260 Q HN -0.809 7.305 8.270 0.068 0.197 0.434 261 L N -0.182 121.110 121.223 0.114 0.000 2.005 261 L HA -0.324 4.087 4.340 0.117 0.000 0.207 261 L C 2.143 179.147 176.870 0.222 0.000 1.072 261 L CA 3.703 58.626 54.840 0.138 0.000 0.744 261 L CB -0.188 41.942 42.059 0.119 0.000 0.895 261 L HN -0.453 7.836 8.230 0.098 0.000 0.433 262 L N -2.630 118.744 121.223 0.251 0.000 1.990 262 L HA -0.505 4.140 4.340 0.508 0.000 0.213 262 L C 2.181 179.318 176.870 0.445 0.000 1.072 262 L CA 3.327 58.393 54.840 0.377 0.000 0.755 262 L CB -0.357 41.856 42.059 0.256 0.000 0.889 262 L HN -0.496 7.849 8.230 0.192 0.000 0.432 263 R N -2.236 118.443 120.500 0.299 0.000 2.105 263 R HA -0.464 4.071 4.340 0.325 0.000 0.239 263 R C 2.081 178.557 176.300 0.295 0.000 1.135 263 R CA 3.548 59.818 56.100 0.283 0.000 0.967 263 R CB -0.532 29.866 30.300 0.163 0.000 0.861 263 R HN -0.386 7.910 8.270 0.222 0.108 0.442 264 N N -1.443 117.397 118.700 0.232 0.000 2.205 264 N HA -0.289 4.526 4.740 0.124 0.000 0.186 264 N C 1.472 177.089 175.510 0.178 0.000 1.015 264 N CA 3.411 56.561 53.050 0.166 0.000 0.862 264 N CB 0.069 38.633 38.487 0.127 0.000 0.986 264 N HN -0.369 8.044 8.380 0.215 0.096 0.429 265 W N -0.244 121.098 121.300 0.071 0.000 2.576 265 W HA -0.234 4.398 4.660 -0.047 0.000 0.270 265 W C 0.612 177.186 176.519 0.091 0.000 1.255 265 W CA 2.943 60.298 57.345 0.016 0.000 1.314 265 W CB 0.479 29.905 29.460 -0.058 0.000 1.101 265 W HN -0.525 7.809 8.180 0.463 0.124 0.595 266 H N 1.094 120.178 119.070 0.024 0.000 2.293 266 H HA -0.446 3.647 4.556 -0.771 0.000 0.300 266 H C 1.410 176.555 175.328 -0.304 0.000 1.082 266 H CA 4.199 60.087 56.048 -0.267 0.000 1.308 266 H CB 0.085 29.900 29.762 0.089 0.000 1.375 266 H HN -0.592 7.847 8.280 0.505 0.143 0.495 267 Q N -2.164 117.297 119.800 -0.566 0.000 2.234 267 Q HA -0.268 3.589 4.340 -0.805 0.000 0.206 267 Q C 2.095 177.856 176.000 -0.398 0.000 0.980 267 Q CA 2.149 57.636 55.803 -0.526 0.000 0.869 267 Q CB -0.166 28.482 28.738 -0.150 0.000 0.912 267 Q HN -0.636 7.602 8.270 -0.054 0.000 0.436 268 L N -1.563 119.437 121.223 -0.371 0.000 1.956 268 L HA -0.366 3.878 4.340 -0.160 0.000 0.216 268 L C 1.613 178.362 176.870 -0.201 0.000 1.073 268 L CA 3.083 57.764 54.840 -0.266 0.000 0.762 268 L CB 0.231 42.099 42.059 -0.318 0.000 0.889 268 L HN -0.404 7.469 8.230 -0.372 0.134 0.433 269 H N -2.256 116.466 119.070 -0.580 0.000 2.312 269 H HA 0.016 4.412 4.556 -0.266 0.000 0.327 269 H C 0.162 175.276 175.328 -0.357 0.000 1.111 269 H CA -0.058 55.749 56.048 -0.401 0.000 1.578 269 H CB 0.673 30.196 29.762 -0.398 0.000 1.494 269 H HN -0.695 7.177 8.280 -0.679 0.000 0.583 270 G N -0.001 108.657 108.800 -0.237 0.000 2.330 270 G HA2 -0.244 3.674 3.960 -0.071 0.000 0.239 270 G HA3 -0.244 3.522 3.960 -0.324 0.000 0.239 270 G C -0.800 174.036 174.900 -0.107 0.000 0.818 270 G CA 0.795 45.781 45.100 -0.190 0.000 1.189 270 G HN 0.060 8.201 8.290 -0.249 0.000 0.337 271 K N 2.425 122.800 120.400 -0.041 0.000 3.026 271 K HA 0.036 4.334 4.320 -0.037 0.000 0.287 271 K C -0.308 176.293 176.600 0.003 0.000 2.775 271 K CA 0.347 56.608 56.287 -0.043 0.000 1.542 271 K CB 1.439 33.875 32.500 -0.106 0.000 3.003 271 K HN -0.118 8.137 8.250 0.007 0.000 0.353 272 K N 0.708 121.114 120.400 0.011 0.000 2.501 272 K HA 0.171 4.523 4.320 0.053 0.000 0.252 272 K C -0.876 175.772 176.600 0.080 0.000 0.934 272 K CA -0.271 56.041 56.287 0.042 0.000 0.797 272 K CB 1.600 34.112 32.500 0.019 0.000 1.270 272 K HN -0.229 8.013 8.250 -0.014 0.000 0.431 273 E N -1.036 119.227 120.200 0.105 0.000 2.660 273 E HA -0.499 3.939 4.350 0.148 0.000 0.260 273 E C 0.049 176.764 176.600 0.191 0.000 1.122 273 E CA 0.657 57.138 56.400 0.135 0.000 0.755 273 E CB -0.421 29.338 29.700 0.099 0.000 1.345 273 E HN 0.463 8.881 8.360 0.097 0.000 0.421 274 A N -2.455 120.496 122.820 0.218 0.000 1.972 274 A HA -0.293 4.219 4.320 0.320 0.000 0.219 274 A C 0.744 178.574 177.584 0.410 0.000 1.169 274 A CA 2.429 54.643 52.037 0.294 0.000 0.635 274 A CB -0.251 18.884 19.000 0.224 0.000 0.810 274 A HN 0.170 8.399 8.150 0.182 0.031 0.446 275 Y N -2.374 118.053 120.300 0.212 0.000 2.274 275 Y HA -0.350 4.337 4.550 0.229 0.000 0.290 275 Y C 0.805 176.787 175.900 0.137 0.000 1.145 275 Y CA 1.166 59.368 58.100 0.169 0.000 1.203 275 Y CB -0.221 38.273 38.460 0.057 0.000 0.984 275 Y HN -0.224 8.267 8.280 0.388 0.022 0.533 276 D N -3.166 117.219 120.400 -0.025 0.000 2.219 276 D HA -0.188 4.242 4.640 -0.351 0.000 0.205 276 D C 1.940 178.213 176.300 -0.046 0.000 0.970 276 D CA 3.318 57.234 54.000 -0.140 0.000 0.851 276 D CB -0.128 40.665 40.800 -0.012 0.000 0.943 276 D HN -0.463 7.868 8.370 0.144 0.125 0.488 277 T N 1.486 116.119 114.554 0.133 0.000 2.942 277 T HA -0.146 4.281 4.350 0.129 0.000 0.265 277 T C 2.006 176.803 174.700 0.161 0.000 1.062 277 T CA 3.570 65.800 62.100 0.217 0.000 1.139 277 T CB 0.015 69.122 68.868 0.399 0.000 0.883 277 T HN -0.555 7.669 8.240 0.217 0.146 0.468 278 L N 2.751 124.051 121.223 0.128 0.000 2.109 278 L HA -0.141 3.880 4.340 -0.532 0.000 0.207 278 L C 1.228 177.894 176.870 -0.340 0.000 1.086 278 L CA 2.796 57.489 54.840 -0.245 0.000 0.760 278 L CB -0.310 41.720 42.059 -0.047 0.000 0.910 278 L HN -0.667 7.621 8.230 0.258 0.096 0.437 279 I N -1.379 118.988 120.570 -0.338 0.000 2.188 279 I HA -0.462 3.524 4.170 -0.307 0.000 0.237 279 I C 1.709 177.701 176.117 -0.209 0.000 1.073 279 I CA 3.594 64.695 61.300 -0.331 0.000 1.359 279 I CB -0.854 36.861 38.000 -0.475 0.000 1.083 279 I HN -0.351 7.629 8.210 -0.384 0.000 0.412 280 K N -0.385 119.917 120.400 -0.163 0.000 2.044 280 K HA -0.447 3.822 4.320 -0.086 0.000 0.210 280 K C 2.167 178.737 176.600 -0.051 0.000 1.049 280 K CA 3.987 60.222 56.287 -0.086 0.000 0.927 280 K CB -0.297 32.172 32.500 -0.051 0.000 0.713 280 K HN -0.394 7.738 8.250 -0.196 0.000 0.443 281 D N -1.358 119.029 120.400 -0.022 0.000 2.144 281 D HA -0.225 4.431 4.640 0.026 0.000 0.200 281 D C 1.882 178.208 176.300 0.043 0.000 0.978 281 D CA 3.099 57.123 54.000 0.040 0.000 0.833 281 D CB 0.029 40.897 40.800 0.113 0.000 0.961 281 D HN -0.629 7.726 8.370 -0.024 0.000 0.470 282 L N -1.735 119.439 121.223 -0.081 0.000 2.127 282 L HA -0.466 3.802 4.340 -0.119 0.000 0.211 282 L C 2.176 178.991 176.870 -0.092 0.000 1.089 282 L CA 2.914 57.642 54.840 -0.188 0.000 0.757 282 L CB -0.318 41.501 42.059 -0.401 0.000 0.899 282 L HN -0.540 7.523 8.230 -0.155 0.074 0.434 283 K N -1.789 118.564 120.400 -0.078 0.000 2.186 283 K HA -0.180 4.197 4.320 -0.057 -0.091 0.202 283 K C 2.410 178.994 176.600 -0.027 0.000 1.052 283 K CA 2.708 58.962 56.287 -0.054 0.000 0.965 283 K CB -0.052 32.413 32.500 -0.057 0.000 0.746 283 K HN -0.518 7.552 8.250 -0.088 0.127 0.457 284 K N -1.724 118.667 120.400 -0.014 0.000 2.459 284 K HA -0.139 4.176 4.320 -0.008 0.000 0.193 284 K C 0.232 176.835 176.600 0.006 0.000 1.030 284 K CA 1.002 57.287 56.287 -0.003 0.000 1.026 284 K CB 0.201 32.701 32.500 0.001 0.000 0.809 284 K HN -0.571 7.559 8.250 -0.016 0.110 0.504 285 A N -2.026 120.806 122.820 0.020 0.000 2.640 285 A HA 0.099 4.428 4.320 0.015 0.000 0.282 285 A C -1.300 176.293 177.584 0.015 0.000 1.357 285 A CA -0.569 51.485 52.037 0.029 0.000 0.946 285 A CB -0.148 18.906 19.000 0.090 0.000 1.065 285 A HN -0.572 7.419 8.150 0.019 0.170 0.541 286 N N -2.900 115.801 118.700 0.002 0.000 2.708 286 N HA -0.300 4.436 4.740 -0.007 0.000 0.255 286 N C -1.221 174.284 175.510 -0.007 0.000 1.046 286 N CA 1.095 54.142 53.050 -0.004 0.000 0.715 286 N CB -1.933 36.553 38.487 -0.001 0.000 0.895 286 N HN -0.255 8.027 8.380 -0.001 0.098 0.545 287 L N -4.625 116.588 121.223 -0.017 0.000 2.865 287 L HA 0.279 4.605 4.340 -0.022 0.000 0.167 287 L C 0.837 177.685 176.870 -0.038 0.000 1.135 287 L CA -0.131 54.691 54.840 -0.029 0.000 0.895 287 L CB 1.008 43.041 42.059 -0.043 0.000 1.643 287 L HN -0.661 7.557 8.230 -0.020 0.000 0.518 288 C N -1.376 117.894 119.300 -0.049 0.000 4.259 288 C HA -0.461 3.964 4.460 -0.057 0.000 0.294 288 C C 0.012 174.973 174.990 -0.049 0.000 1.459 288 C CA 1.349 60.337 59.018 -0.049 0.000 2.016 288 C CB -0.391 27.328 27.740 -0.034 0.000 1.274 288 C HN 0.135 8.332 8.230 -0.054 0.000 0.792 289 T N -3.572 110.946 114.554 -0.060 0.000 3.254 289 T HA 0.098 4.421 4.350 -0.045 0.000 0.267 289 T C 0.934 175.592 174.700 -0.070 0.000 0.946 289 T CA 1.572 63.640 62.100 -0.053 0.000 0.991 289 T CB 0.991 69.835 68.868 -0.041 0.000 1.205 289 T HN -0.130 8.037 8.240 -0.071 0.030 0.494 290 L N 1.103 122.268 121.223 -0.097 0.000 2.017 290 L HA -0.401 3.880 4.340 -0.097 0.000 0.208 290 L C 1.248 178.033 176.870 -0.142 0.000 1.073 290 L CA 3.835 58.598 54.840 -0.128 0.000 0.745 290 L CB -0.474 41.470 42.059 -0.193 0.000 0.894 290 L HN 0.310 8.482 8.230 -0.097 0.000 0.432 291 A N -4.834 117.886 122.820 -0.168 0.000 2.076 291 A HA -0.373 3.838 4.320 -0.183 0.000 0.220 291 A C 1.711 179.244 177.584 -0.084 0.000 1.160 291 A CA 2.328 54.272 52.037 -0.156 0.000 0.653 291 A CB -0.884 18.014 19.000 -0.169 0.000 0.801 291 A HN 0.199 8.244 8.150 -0.175 0.000 0.455 292 E N -1.238 118.921 120.200 -0.067 0.000 2.016 292 E HA -0.333 3.998 4.350 -0.032 0.000 0.190 292 E C 2.306 178.891 176.600 -0.024 0.000 0.985 292 E CA 2.801 59.178 56.400 -0.038 0.000 0.802 292 E CB 0.017 29.696 29.700 -0.035 0.000 0.762 292 E HN -0.526 7.620 8.360 -0.077 0.167 0.448 293 K N -1.569 118.813 120.400 -0.029 0.000 2.044 293 K HA -0.320 3.994 4.320 -0.011 0.000 0.210 293 K C 2.734 179.330 176.600 -0.006 0.000 1.049 293 K CA 3.408 59.684 56.287 -0.017 0.000 0.927 293 K CB -0.130 32.356 32.500 -0.022 0.000 0.713 293 K HN -0.897 7.329 8.250 -0.041 0.000 0.443 294 I N -3.938 116.625 120.570 -0.011 0.000 2.361 294 I HA -0.533 3.650 4.170 0.021 0.000 0.251 294 I C 1.045 177.191 176.117 0.048 0.000 1.133 294 I CA 3.571 64.883 61.300 0.020 0.000 1.413 294 I CB -0.530 37.484 38.000 0.022 0.000 1.073 294 I HN -0.549 7.640 8.210 -0.036 0.000 0.424 295 Q N 0.522 120.356 119.800 0.058 0.000 2.135 295 Q HA -0.292 4.180 4.340 0.221 0.000 0.204 295 Q C 2.497 178.516 176.000 0.032 0.000 0.981 295 Q CA 3.200 59.058 55.803 0.092 0.000 0.856 295 Q CB -0.248 28.517 28.738 0.045 0.000 0.902 295 Q HN -0.161 8.009 8.270 0.022 0.113 0.425 296 T N 1.931 116.492 114.554 0.011 0.000 2.904 296 T HA -0.249 4.101 4.350 0.000 0.000 0.267 296 T C 1.903 176.598 174.700 -0.009 0.000 1.059 296 T CA 3.655 65.756 62.100 0.001 0.000 1.137 296 T CB -0.544 68.326 68.868 0.004 0.000 0.879 296 T HN -0.564 7.565 8.240 0.011 0.117 0.467 297 I N 1.922 122.487 120.570 -0.008 0.000 2.099 297 I HA -0.568 3.622 4.170 0.032 0.000 0.239 297 I C 1.643 177.721 176.117 -0.064 0.000 1.066 297 I CA 4.354 65.657 61.300 0.006 0.000 1.324 297 I CB -0.327 37.701 38.000 0.047 0.000 1.037 297 I HN -0.668 7.440 8.210 -0.000 0.101 0.401 298 I N -1.208 119.218 120.570 -0.240 0.000 2.226 298 I HA -0.510 3.293 4.170 -0.612 0.000 0.245 298 I C 1.723 177.705 176.117 -0.224 0.000 1.100 298 I CA 4.173 65.188 61.300 -0.474 0.000 1.374 298 I CB -0.400 37.093 38.000 -0.845 0.000 1.057 298 I HN -0.481 7.598 8.210 -0.218 0.000 0.413 299 L N -1.769 119.381 121.223 -0.122 0.000 2.129 299 L HA -0.400 3.904 4.340 -0.059 0.000 0.212 299 L C 1.619 178.468 176.870 -0.034 0.000 1.087 299 L CA 3.486 58.292 54.840 -0.056 0.000 0.757 299 L CB -0.264 41.783 42.059 -0.021 0.000 0.896 299 L HN -0.446 7.721 8.230 -0.104 0.000 0.434 300 K N -2.030 118.358 120.400 -0.021 0.000 2.116 300 K HA -0.266 4.060 4.320 0.010 0.000 0.203 300 K C 2.250 178.867 176.600 0.028 0.000 1.052 300 K CA 2.529 58.823 56.287 0.011 0.000 0.952 300 K CB -0.548 31.969 32.500 0.029 0.000 0.729 300 K HN -0.580 7.515 8.250 -0.030 0.137 0.446 301 D N -0.004 120.418 120.400 0.036 0.000 2.103 301 D HA -0.272 4.438 4.640 0.116 0.000 0.190 301 D C 2.785 179.112 176.300 0.044 0.000 0.997 301 D CA 3.738 57.790 54.000 0.086 0.000 0.833 301 D CB 0.113 41.005 40.800 0.154 0.000 0.961 301 D HN -0.608 7.678 8.370 0.009 0.089 0.447 302 I N -3.647 116.922 120.570 -0.003 0.000 2.493 302 I HA -0.258 3.920 4.170 0.012 0.000 0.254 302 I C 1.099 177.210 176.117 -0.009 0.000 1.160 302 I CA 2.633 63.929 61.300 -0.006 0.000 1.445 302 I CB 0.160 38.141 38.000 -0.032 0.000 1.086 302 I HN -0.590 7.596 8.210 -0.041 0.000 0.433 303 T N 0.178 114.726 114.554 -0.011 0.000 3.264 303 T HA 0.190 4.520 4.350 -0.034 0.000 0.257 303 T C -0.760 173.935 174.700 -0.008 0.000 0.976 303 T CA -0.284 61.804 62.100 -0.019 0.000 0.908 303 T CB -0.585 68.275 68.868 -0.014 0.000 1.082 303 T HN -0.569 7.557 8.240 -0.011 0.108 0.567 304 S N 1.397 117.101 115.700 0.008 0.000 2.685 304 S HA 0.080 4.579 4.470 0.049 0.000 0.240 304 S C -1.330 173.262 174.600 -0.013 0.000 0.967 304 S CA 0.153 58.378 58.200 0.043 0.000 1.009 304 S CB -0.089 63.171 63.200 0.099 0.000 0.776 304 S HN -0.748 7.473 8.310 0.012 0.096 0.467 305 D N -1.373 118.960 120.400 -0.113 0.000 2.561 305 D HA 0.154 4.517 4.640 -0.461 0.000 0.232 305 D C -0.460 175.705 176.300 -0.225 0.000 1.198 305 D CA 0.971 54.797 54.000 -0.290 0.000 0.826 305 D CB -0.117 40.468 40.800 -0.358 0.000 0.992 305 D HN 0.253 8.470 8.370 -0.089 0.099 0.490 306 S N -1.519 114.128 115.700 -0.089 0.000 2.571 306 S HA -0.059 4.404 4.470 -0.012 0.000 0.205 306 S C -0.253 174.372 174.600 0.042 0.000 0.865 306 S CA 1.146 59.337 58.200 -0.016 0.000 1.315 306 S CB 1.261 64.454 63.200 -0.011 0.000 0.952 306 S HN -0.310 7.879 8.310 -0.039 0.097 0.363 307 E N 0.144 120.370 120.200 0.043 0.000 2.451 307 E HA 0.185 4.570 4.350 0.058 0.000 0.194 307 E C -1.303 175.346 176.600 0.083 0.000 1.027 307 E CA -0.062 56.372 56.400 0.057 0.000 0.914 307 E CB 0.593 30.315 29.700 0.037 0.000 1.054 307 E HN 0.113 8.487 8.360 0.023 0.000 0.461 308 N N -1.825 116.956 118.700 0.136 0.000 3.294 308 N HA 0.066 4.873 4.740 0.110 0.000 0.355 308 N C -1.923 173.746 175.510 0.265 0.000 1.497 308 N CA -0.249 52.905 53.050 0.173 0.000 0.707 308 N CB 2.482 41.084 38.487 0.192 0.000 1.732 308 N HN -0.586 7.798 8.380 0.145 0.082 0.640 309 S N -0.851 114.963 115.700 0.190 0.000 2.631 309 S HA 0.090 4.501 4.470 -0.099 0.000 0.159 309 S C -1.905 172.424 174.600 -0.453 0.000 0.896 309 S CA 0.523 58.659 58.200 -0.107 0.000 1.022 309 S CB -0.250 62.914 63.200 -0.061 0.000 1.722 309 S HN 0.242 8.635 8.310 0.138 0.000 0.520 310 N N 0.342 118.725 118.700 -0.528 0.000 2.651 310 N HA 0.135 4.602 4.740 -0.456 0.000 0.277 310 N C -1.350 173.996 175.510 -0.273 0.000 1.787 310 N CA 0.494 53.312 53.050 -0.386 0.000 0.818 310 N CB 0.694 39.104 38.487 -0.127 0.000 1.316 310 N HN 0.069 8.321 8.380 -0.213 0.000 0.503 311 F N -2.913 117.005 119.950 -0.054 0.000 2.577 311 F HA 0.332 4.808 4.527 -0.084 0.000 0.282 311 F C 0.165 175.910 175.800 -0.091 0.000 0.957 311 F CA -0.288 57.661 58.000 -0.085 0.000 1.168 311 F CB 0.507 39.438 39.000 -0.113 0.000 0.958 311 F HN -0.107 7.060 8.300 -1.888 0.000 0.702 312 R N 2.780 123.198 120.500 -0.136 0.000 3.701 312 R HA 0.001 4.365 4.340 0.040 0.000 0.210 312 R C -1.527 174.702 176.300 -0.118 0.000 1.598 312 R CA -0.949 55.132 56.100 -0.032 0.000 1.427 312 R CB -1.210 29.113 30.300 0.038 0.000 1.339 312 R HN 0.049 7.914 8.270 -0.674 0.000 0.720 313 N N 3.911 122.543 118.700 -0.113 0.000 2.426 313 N HA 0.106 4.776 4.740 -0.117 0.000 0.257 313 N C -0.376 175.087 175.510 -0.079 0.000 1.002 313 N CA -0.213 52.773 53.050 -0.108 0.000 0.942 313 N CB 0.395 38.817 38.487 -0.108 0.000 1.112 313 N HN -0.270 8.008 8.380 -0.103 0.041 0.499 314 E N -0.495 119.670 120.200 -0.058 0.000 2.553 314 E HA -0.389 3.944 4.350 -0.027 0.000 0.264 314 E C -1.466 175.128 176.600 -0.009 0.000 1.068 314 E CA 0.997 57.377 56.400 -0.034 0.000 0.774 314 E CB -2.374 27.303 29.700 -0.039 0.000 1.349 314 E HN 0.698 9.021 8.360 -0.062 0.000 0.404 315 I N -4.853 115.719 120.570 0.004 0.000 4.505 315 I HA 0.163 4.373 4.170 0.066 0.000 0.294 315 I C -1.243 174.901 176.117 0.045 0.000 1.144 315 I CA 0.411 61.744 61.300 0.054 0.000 1.325 315 I CB 1.397 39.464 38.000 0.112 0.000 1.663 315 I HN -0.217 7.985 8.210 -0.014 0.000 0.454 316 Q N -0.315 119.502 119.800 0.027 0.000 1.457 316 Q HA 0.003 4.353 4.340 0.017 0.000 0.144 316 Q C -1.304 174.699 176.000 0.006 0.000 0.447 316 Q CA 1.436 57.254 55.803 0.026 0.000 0.783 316 Q CB 0.745 29.514 28.738 0.051 0.000 0.791 316 Q HN -0.364 7.911 8.270 0.009 0.000 0.152 317 S N -2.876 112.842 115.700 0.030 0.000 6.009 317 S HA -0.028 4.378 4.470 -0.107 0.000 0.104 317 S C -1.181 173.496 174.600 0.128 0.000 1.171 317 S CA 0.964 59.160 58.200 -0.008 0.000 1.364 317 S CB 0.196 63.394 63.200 -0.004 0.000 1.747 317 S HN -0.122 8.232 8.310 0.073 0.000 0.498 318 L N -2.203 119.137 121.223 0.196 0.000 2.491 318 L HA 0.039 4.625 4.340 0.411 0.000 0.158 318 L C -0.748 176.365 176.870 0.405 0.000 1.029 318 L CA 1.159 56.189 54.840 0.316 0.000 1.656 318 L CB 0.237 42.400 42.059 0.173 0.000 2.075 318 L HN -0.631 7.675 8.230 0.127 0.000 0.484 319 V N -4.999 115.037 119.914 0.203 0.000 2.817 319 V HA 0.236 4.439 4.120 0.138 0.000 0.303 319 V C -1.317 174.852 176.094 0.125 0.000 1.151 319 V CA -0.900 61.459 62.300 0.099 0.000 0.929 319 V CB 1.775 33.496 31.823 -0.170 0.000 1.030 319 V HN -0.434 7.855 8.190 0.165 0.000 0.427 320 L N 5.610 126.907 121.223 0.124 0.000 1.240 320 L HA 0.150 4.553 4.340 0.106 0.000 0.056 320 L C 0.088 177.000 176.870 0.070 0.000 1.516 320 L CA 1.845 56.744 54.840 0.098 0.000 1.123 320 L CB 0.328 42.423 42.059 0.061 0.000 2.272 320 L HN 0.251 8.540 8.230 0.098 0.000 0.440 321 E N -1.011 119.217 120.200 0.046 0.000 1.993 321 E HA -0.191 4.141 4.350 -0.030 0.000 0.198 321 E C 0.424 177.014 176.600 -0.016 0.000 0.999 321 E CA 1.009 57.403 56.400 -0.010 0.000 0.850 321 E CB -0.003 29.679 29.700 -0.030 0.000 0.796 321 E HN -0.043 8.352 8.360 0.057 0.000 0.482 322 H N 1.247 120.328 119.070 0.018 0.000 3.191 322 H HA -0.060 4.512 4.556 0.027 0.000 0.261 322 H C 0.280 175.591 175.328 -0.028 0.000 1.013 322 H CA 1.514 57.565 56.048 0.005 0.000 1.457 322 H CB -1.132 28.624 29.762 -0.010 0.000 1.535 322 H HN 0.047 8.397 8.280 0.117 0.000 0.518 323 H N 5.271 124.376 119.070 0.059 0.000 3.012 323 H HA 0.140 4.642 4.556 -0.090 0.000 0.258 323 H C -1.498 173.777 175.328 -0.089 0.000 1.530 323 H CA 0.220 56.198 56.048 -0.116 0.000 1.187 323 H CB 1.994 31.611 29.762 -0.241 0.000 1.907 323 H HN -0.036 8.341 8.280 0.160 0.000 0.695 324 H N -2.283 116.946 119.070 0.265 0.000 2.545 324 H HA 0.270 4.915 4.556 0.149 0.000 0.251 324 H C -0.243 175.164 175.328 0.132 0.000 0.934 324 H CA 0.372 56.510 56.048 0.150 0.000 1.116 324 H CB 1.142 30.983 29.762 0.131 0.000 1.439 324 H HN 0.301 7.883 8.280 -1.163 0.000 0.445 325 H N -1.950 117.070 119.070 -0.083 0.000 2.147 325 H HA -0.023 4.521 4.556 -0.020 0.000 0.148 325 H C -1.055 174.176 175.328 -0.162 0.000 0.912 325 H CA 0.685 56.723 56.048 -0.016 0.000 0.710 325 H CB 1.581 31.412 29.762 0.116 0.000 0.699 325 H HN -0.166 7.785 8.280 -0.549 0.000 0.385 326 H N 2.722 121.591 119.070 -0.336 0.000 3.016 326 H HA -0.141 4.271 4.556 -0.240 0.000 0.345 326 H C 0.436 175.442 175.328 -0.537 0.000 1.066 326 H CA 0.717 56.480 56.048 -0.475 0.000 1.390 326 H CB 0.964 30.361 29.762 -0.609 0.000 1.344 326 H HN -0.176 8.049 8.280 -0.091 0.000 0.605 327 H N 0.000 118.366 119.070 -1.173 0.000 2.539 327 H HA 0.000 4.303 4.556 -0.422 0.000 0.296 327 H CA 0.000 55.620 56.048 -0.714 0.000 1.023 327 H CB 0.000 29.452 29.762 -0.517 0.000 1.292 327 H HN 0.000 7.319 8.280 -1.602 0.000 0.496