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 2oox_1_B DATA FIRST_RESID 205 DATA SEQUENCE SEQYSTEIPA FLTSNTLQEL KLPKPPSLPP HLEKCILNSN TAYKEDQSVL DATA SEQUENCE PNPNHVLLNH LAAANTQLGV LALSATTRYH RKYVTTAMFK NFD 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 205 S HA 0.000 nan 4.470 nan 0.000 0.327 205 S C 0.000 174.572 174.600 -0.047 0.000 1.055 205 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 205 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 206 E N 2.637 122.814 120.200 -0.038 0.000 2.055 206 E HA -0.258 4.090 4.350 -0.004 0.000 0.251 206 E C 0.537 177.088 176.600 -0.082 0.000 1.718 206 E CA 0.804 57.181 56.400 -0.038 0.000 0.881 206 E CB -0.346 29.343 29.700 -0.018 0.000 0.890 206 E HN 0.694 nan 8.360 nan 0.000 0.319 207 Q N 2.472 122.194 119.800 -0.131 0.000 1.723 207 Q HA -0.124 4.214 4.340 -0.004 0.000 0.363 207 Q C 0.578 176.365 176.000 -0.356 0.000 0.987 207 Q CA 1.656 57.248 55.803 -0.352 0.000 0.896 207 Q CB -0.375 28.038 28.738 -0.541 0.000 0.941 207 Q HN 0.585 nan 8.270 nan 0.000 0.410 208 Y N -0.020 120.284 120.300 0.007 0.000 2.335 208 Y HA 0.335 4.882 4.550 -0.004 0.000 0.323 208 Y C 0.566 176.471 175.900 0.008 0.000 1.224 208 Y CA -0.287 57.817 58.100 0.007 0.000 1.241 208 Y CB 1.495 39.958 38.460 0.004 0.000 1.235 208 Y HN 0.126 nan 8.280 nan 0.000 0.492 209 S N -0.502 115.300 115.700 0.171 0.000 2.638 209 S HA 0.444 4.912 4.470 -0.004 0.000 0.274 209 S C 0.094 174.745 174.600 0.084 0.000 1.157 209 S CA -0.076 58.182 58.200 0.096 0.000 0.826 209 S CB 1.368 64.604 63.200 0.059 0.000 1.139 209 S HN 0.781 nan 8.310 nan 0.000 0.474 210 T N -0.558 114.028 114.554 0.054 0.000 3.091 210 T HA 0.396 4.744 4.350 -0.004 0.000 0.277 210 T C -0.530 174.185 174.700 0.026 0.000 0.996 210 T CA -0.332 61.791 62.100 0.038 0.000 0.897 210 T CB -0.020 68.864 68.868 0.027 0.000 1.109 210 T HN 0.475 nan 8.240 nan 0.000 0.534 211 E N 1.376 121.592 120.200 0.027 0.000 2.204 211 E HA 0.477 4.825 4.350 -0.004 0.000 0.276 211 E C -0.360 176.246 176.600 0.010 0.000 0.974 211 E CA -0.942 55.468 56.400 0.017 0.000 0.815 211 E CB 1.928 31.640 29.700 0.020 0.000 1.119 211 E HN 0.445 nan 8.360 nan 0.000 0.393 212 I N 3.709 124.275 120.570 -0.008 0.000 2.452 212 I HA 0.073 4.241 4.170 -0.004 0.000 0.287 212 I C -1.888 174.201 176.117 -0.046 0.000 1.079 212 I CA -1.644 59.635 61.300 -0.034 0.000 1.387 212 I CB 0.184 38.156 38.000 -0.047 0.000 1.404 212 I HN 0.098 nan 8.210 nan 0.000 0.522 213 P HA -0.012 nan 4.420 nan 0.000 0.261 213 P C 0.364 177.594 177.300 -0.118 0.000 1.183 213 P CA 0.047 63.129 63.100 -0.029 0.000 0.761 213 P CB 0.924 32.610 31.700 -0.024 0.000 0.785 214 A N 4.361 127.198 122.820 0.028 0.000 1.902 214 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 214 A C 1.760 179.334 177.584 -0.016 0.000 1.181 214 A CA 1.646 53.690 52.037 0.011 0.000 0.623 214 A CB -1.587 17.452 19.000 0.065 0.000 0.818 214 A HN 0.689 nan 8.150 nan 0.000 0.443 215 F N -0.193 119.759 119.950 0.002 0.000 2.307 215 F HA -0.061 4.465 4.527 -0.002 0.000 0.301 215 F C 1.314 177.116 175.800 0.003 0.000 1.076 215 F CA 1.130 59.131 58.000 0.002 0.000 1.383 215 F CB -0.746 38.254 39.000 0.001 0.000 1.055 215 F HN 0.077 nan 8.300 nan 0.000 0.526 216 L N 0.732 121.413 121.223 -0.903 0.000 2.610 216 L HA 0.091 4.429 4.340 -0.004 0.000 0.232 216 L C 0.068 176.779 176.870 -0.265 0.000 1.149 216 L CA 0.169 54.619 54.840 -0.651 0.000 0.872 216 L CB -0.867 40.755 42.059 -0.730 0.000 0.992 216 L HN 0.160 nan 8.230 nan 0.000 0.447 217 T N -2.301 112.154 114.554 -0.165 0.000 2.797 217 T HA 0.443 4.790 4.350 -0.004 0.000 0.279 217 T C 0.653 175.334 174.700 -0.031 0.000 0.991 217 T CA 0.162 62.214 62.100 -0.080 0.000 0.979 217 T CB 2.142 70.973 68.868 -0.061 0.000 0.943 217 T HN 0.110 nan 8.240 nan 0.000 0.444 218 S N 3.004 118.691 115.700 -0.022 0.000 1.452 218 S HA -0.274 4.194 4.470 -0.004 0.000 0.251 218 S C 1.349 175.952 174.600 0.005 0.000 0.672 218 S CA 1.476 59.673 58.200 -0.006 0.000 1.273 218 S CB -1.828 61.372 63.200 -0.000 0.000 0.981 218 S HN 0.875 nan 8.310 nan 0.000 0.492 219 N N -0.006 118.703 118.700 0.016 0.000 2.336 219 N HA 0.034 4.772 4.740 -0.004 0.000 0.177 219 N C 1.220 176.746 175.510 0.027 0.000 1.018 219 N CA 1.697 54.761 53.050 0.022 0.000 0.878 219 N CB 0.233 38.738 38.487 0.030 0.000 0.997 219 N HN 0.767 nan 8.380 nan 0.000 0.433 220 T N 0.442 115.017 114.554 0.036 0.000 13.483 220 T HA -0.315 4.033 4.350 -0.004 0.000 0.419 220 T C 1.056 175.782 174.700 0.043 0.000 1.441 220 T CA 2.229 64.351 62.100 0.037 0.000 2.353 220 T CB -1.564 67.311 68.868 0.012 0.000 2.796 220 T HN 0.162 nan 8.240 nan 0.000 0.552 221 L N 3.224 124.465 121.223 0.029 0.000 2.549 221 L HA 0.142 4.479 4.340 -0.004 0.000 0.230 221 L C 1.635 178.522 176.870 0.027 0.000 1.162 221 L CA 1.459 56.315 54.840 0.026 0.000 0.834 221 L CB -0.931 41.138 42.059 0.017 0.000 0.947 221 L HN 0.700 nan 8.230 nan 0.000 0.452 222 Q N 1.008 120.826 119.800 0.030 0.000 2.339 222 Q HA -0.165 4.173 4.340 -0.004 0.000 0.308 222 Q C 0.713 176.728 176.000 0.025 0.000 1.097 222 Q CA 0.324 56.142 55.803 0.025 0.000 1.007 222 Q CB 0.394 29.146 28.738 0.025 0.000 1.051 222 Q HN 0.259 nan 8.270 nan 0.000 0.381 223 E N 3.254 123.465 120.200 0.019 0.000 2.501 223 E HA -0.164 4.184 4.350 -0.004 0.000 0.203 223 E C 0.999 177.609 176.600 0.016 0.000 1.072 223 E CA 0.333 56.743 56.400 0.017 0.000 0.885 223 E CB -0.043 29.664 29.700 0.013 0.000 0.813 223 E HN 0.791 nan 8.360 nan 0.000 0.556 224 L N 1.696 122.929 121.223 0.016 0.000 3.249 224 L HA -0.095 4.242 4.340 -0.004 0.000 0.268 224 L C 0.919 177.802 176.870 0.021 0.000 1.158 224 L CA 0.664 55.511 54.840 0.013 0.000 0.905 224 L CB -0.751 41.313 42.059 0.009 0.000 1.211 224 L HN -0.185 nan 8.230 nan 0.000 0.435 225 K N 1.674 122.090 120.400 0.026 0.000 1.885 225 K HA -0.120 4.198 4.320 -0.004 0.000 0.209 225 K C -0.117 176.504 176.600 0.035 0.000 1.093 225 K CA -0.058 56.249 56.287 0.034 0.000 1.427 225 K CB -0.837 31.679 32.500 0.027 0.000 0.899 225 K HN 0.471 nan 8.250 nan 0.000 0.297 226 L N 3.489 124.738 121.223 0.043 0.000 4.090 226 L HA -0.226 4.112 4.340 -0.004 0.000 0.501 226 L C -1.700 175.195 176.870 0.042 0.000 1.106 226 L CA -0.496 54.371 54.840 0.044 0.000 0.621 226 L CB -0.683 41.444 42.059 0.114 0.000 0.862 226 L HN 0.503 nan 8.230 nan 0.000 0.953 227 P HA -0.141 nan 4.420 nan 0.000 0.273 227 P C -0.313 177.003 177.300 0.027 0.000 1.177 227 P CA 0.558 63.670 63.100 0.020 0.000 0.765 227 P CB 0.417 32.127 31.700 0.017 0.000 0.780 228 K N 2.805 123.217 120.400 0.020 0.000 2.168 228 K HA 0.263 4.581 4.320 -0.004 0.000 0.258 228 K C -1.700 174.912 176.600 0.021 0.000 1.010 228 K CA -1.217 55.082 56.287 0.020 0.000 0.929 228 K CB -0.408 32.101 32.500 0.015 0.000 0.998 228 K HN 0.434 nan 8.250 nan 0.000 0.479 229 P HA 0.143 nan 4.420 nan 0.000 0.272 229 P C -2.502 174.807 177.300 0.015 0.000 1.230 229 P CA -1.064 62.048 63.100 0.020 0.000 0.788 229 P CB -0.379 31.333 31.700 0.019 0.000 0.949 230 P HA 0.075 nan 4.420 nan 0.000 0.269 230 P C -0.123 177.181 177.300 0.005 0.000 1.209 230 P CA 0.003 63.110 63.100 0.012 0.000 0.776 230 P CB 0.236 31.945 31.700 0.016 0.000 0.876 231 S N 1.540 117.241 115.700 0.002 0.000 2.563 231 S HA 0.017 4.485 4.470 -0.004 0.000 0.284 231 S C 0.553 175.143 174.600 -0.017 0.000 1.331 231 S CA -0.504 57.692 58.200 -0.005 0.000 1.047 231 S CB 0.019 63.217 63.200 -0.004 0.000 0.859 231 S HN 0.414 nan 8.310 nan 0.000 0.514 232 L N 5.309 126.515 121.223 -0.029 0.000 2.562 232 L HA 0.137 4.474 4.340 -0.004 0.000 0.271 232 L C -1.783 175.037 176.870 -0.083 0.000 1.167 232 L CA -1.002 53.803 54.840 -0.058 0.000 0.917 232 L CB 0.077 42.104 42.059 -0.053 0.000 1.187 232 L HN 0.458 nan 8.230 nan 0.000 0.482 233 P HA 0.276 nan 4.420 nan 0.000 0.274 233 P C -2.314 174.865 177.300 -0.203 0.000 1.231 233 P CA -1.570 61.439 63.100 -0.151 0.000 0.790 233 P CB 0.104 31.706 31.700 -0.163 0.000 0.951 234 P HA -0.216 nan 4.420 nan 0.000 0.217 234 P C 1.470 178.748 177.300 -0.037 0.000 1.151 234 P CA 1.636 64.717 63.100 -0.031 0.000 0.849 234 P CB -0.523 31.196 31.700 0.031 0.000 0.787 235 H N -1.205 117.848 119.070 -0.028 0.000 2.521 235 H HA 0.038 4.592 4.556 -0.003 0.000 0.286 235 H C 1.482 176.778 175.328 -0.053 0.000 1.034 235 H CA 0.744 56.767 56.048 -0.042 0.000 1.278 235 H CB -1.044 28.687 29.762 -0.052 0.000 1.386 235 H HN 0.212 nan 8.280 nan 0.000 0.567 236 L N 0.505 121.530 121.223 -0.329 0.000 2.592 236 L HA 0.086 4.424 4.340 -0.004 0.000 0.227 236 L C 2.182 178.991 176.870 -0.100 0.000 1.127 236 L CA 0.150 54.872 54.840 -0.197 0.000 0.884 236 L CB 0.060 41.980 42.059 -0.232 0.000 1.065 236 L HN 0.192 nan 8.230 nan 0.000 0.457 237 E N 1.332 121.483 120.200 -0.082 0.000 2.274 237 E HA -0.097 4.251 4.350 -0.004 0.000 0.194 237 E C 0.429 177.016 176.600 -0.023 0.000 0.996 237 E CA 0.476 56.850 56.400 -0.044 0.000 0.840 237 E CB 0.437 30.116 29.700 -0.035 0.000 0.772 237 E HN 0.342 nan 8.360 nan 0.000 0.491 238 K N -0.380 120.010 120.400 -0.018 0.000 2.535 238 K HA 0.293 4.611 4.320 -0.004 0.000 0.250 238 K C -1.308 175.289 176.600 -0.004 0.000 0.948 238 K CA -0.817 55.466 56.287 -0.006 0.000 0.796 238 K CB 1.443 33.943 32.500 0.001 0.000 1.216 238 K HN -0.071 nan 8.250 nan 0.000 0.432 239 C N 5.732 125.032 119.300 -0.001 0.000 2.369 239 C HA 0.387 4.845 4.460 -0.004 0.000 0.358 239 C C 1.874 176.867 174.990 0.006 0.000 1.274 239 C CA -0.950 58.068 59.018 0.001 0.000 1.935 239 C CB -0.929 26.813 27.740 0.003 0.000 2.431 239 C HN 1.082 nan 8.230 nan 0.000 0.545 240 I N 3.492 124.064 120.570 0.004 0.000 2.850 240 I HA -0.054 4.114 4.170 -0.004 0.000 0.266 240 I C 1.436 177.563 176.117 0.017 0.000 1.257 240 I CA 1.413 62.718 61.300 0.009 0.000 1.465 240 I CB -0.327 37.674 38.000 0.002 0.000 1.091 240 I HN 0.717 nan 8.210 nan 0.000 0.467 241 L N 1.063 122.296 121.223 0.016 0.000 2.291 241 L HA -0.034 4.303 4.340 -0.004 0.000 0.214 241 L C 1.851 178.739 176.870 0.028 0.000 1.120 241 L CA 0.653 55.506 54.840 0.022 0.000 0.799 241 L CB -0.664 41.405 42.059 0.017 0.000 0.925 241 L HN 0.350 nan 8.230 nan 0.000 0.446 242 N N -0.484 118.230 118.700 0.024 0.000 2.494 242 N HA -0.047 4.691 4.740 -0.004 0.000 0.182 242 N C 0.479 176.007 175.510 0.030 0.000 1.076 242 N CA 0.491 53.557 53.050 0.026 0.000 0.908 242 N CB 0.216 38.714 38.487 0.020 0.000 0.967 242 N HN 0.101 nan 8.380 nan 0.000 0.449 243 S N 1.175 116.895 115.700 0.033 0.000 2.835 243 S HA 0.080 4.548 4.470 -0.004 0.000 0.194 243 S C 0.238 174.869 174.600 0.052 0.000 1.364 243 S CA -0.760 57.463 58.200 0.039 0.000 1.167 243 S CB -0.306 62.916 63.200 0.037 0.000 1.223 243 S HN 0.165 nan 8.310 nan 0.000 0.512 244 N N 3.152 121.882 118.700 0.050 0.000 2.576 244 N HA -0.104 4.634 4.740 -0.004 0.000 0.307 244 N C -0.150 175.407 175.510 0.079 0.000 1.213 244 N CA 0.503 53.588 53.050 0.058 0.000 1.156 244 N CB -0.414 38.103 38.487 0.050 0.000 1.463 244 N HN 0.300 nan 8.380 nan 0.000 0.504 245 T N 1.604 116.222 114.554 0.108 0.000 2.761 245 T HA 0.303 4.651 4.350 -0.004 0.000 0.287 245 T C 1.075 175.920 174.700 0.242 0.000 0.931 245 T CA 0.183 62.392 62.100 0.181 0.000 1.164 245 T CB 0.127 69.138 68.868 0.240 0.000 0.876 245 T HN 0.488 nan 8.240 nan 0.000 0.534 246 A N 5.291 128.246 122.820 0.226 0.000 2.115 246 A HA 0.360 4.678 4.320 -0.004 0.000 0.211 246 A C 0.731 178.489 177.584 0.290 0.000 1.169 246 A CA 0.176 52.325 52.037 0.187 0.000 0.787 246 A CB -0.327 18.735 19.000 0.103 0.000 0.858 246 A HN 0.916 nan 8.150 nan 0.000 0.474 247 Y N -1.292 119.016 120.300 0.012 0.000 2.875 247 Y HA -0.362 4.186 4.550 -0.004 0.000 0.467 247 Y C 1.693 177.598 175.900 0.010 0.000 1.183 247 Y CA 1.636 59.743 58.100 0.011 0.000 2.568 247 Y CB -1.140 37.328 38.460 0.013 0.000 1.216 247 Y HN 0.274 nan 8.280 nan 0.000 0.629 248 K N -0.738 119.790 120.400 0.212 0.000 2.658 248 K HA 0.115 4.433 4.320 -0.004 0.000 0.202 248 K C 0.890 177.544 176.600 0.091 0.000 1.563 248 K CA 0.738 57.092 56.287 0.112 0.000 1.129 248 K CB -0.009 32.532 32.500 0.069 0.000 1.507 248 K HN 0.483 nan 8.250 nan 0.000 0.581 249 E N 0.957 121.221 120.200 0.108 0.000 3.607 249 E HA -0.034 4.313 4.350 -0.004 0.000 0.550 249 E C -0.248 176.359 176.600 0.011 0.000 0.246 249 E CA 0.344 56.778 56.400 0.056 0.000 3.269 249 E CB -1.220 28.513 29.700 0.054 0.000 2.315 249 E HN -0.023 nan 8.360 nan 0.000 0.350 250 D N 0.852 121.219 120.400 -0.054 0.000 2.570 250 D HA -0.083 4.554 4.640 -0.004 0.000 0.243 250 D C 0.361 176.568 176.300 -0.155 0.000 1.171 250 D CA 0.552 54.479 54.000 -0.122 0.000 0.879 250 D CB 0.521 41.212 40.800 -0.182 0.000 1.143 250 D HN 0.323 nan 8.370 nan 0.000 0.511 251 Q N 1.086 120.838 119.800 -0.080 0.000 2.392 251 Q HA -0.028 4.310 4.340 -0.004 0.000 0.203 251 Q C 1.807 177.771 176.000 -0.060 0.000 0.917 251 Q CA 0.099 55.869 55.803 -0.056 0.000 0.939 251 Q CB 0.384 29.116 28.738 -0.011 0.000 1.063 251 Q HN 0.511 nan 8.270 nan 0.000 0.516 252 S N -1.086 114.571 115.700 -0.072 0.000 2.527 252 S HA 0.027 4.495 4.470 -0.004 0.000 0.222 252 S C 0.842 175.397 174.600 -0.076 0.000 0.985 252 S CA -0.324 57.844 58.200 -0.053 0.000 0.921 252 S CB -0.034 63.143 63.200 -0.038 0.000 0.772 252 S HN 0.177 nan 8.310 nan 0.000 0.529 253 V N 2.213 122.032 119.914 -0.159 0.000 2.740 253 V HA 0.438 4.556 4.120 -0.004 0.000 0.303 253 V C -0.561 175.464 176.094 -0.115 0.000 1.054 253 V CA -0.106 62.075 62.300 -0.199 0.000 1.106 253 V CB 0.657 32.215 31.823 -0.442 0.000 0.957 253 V HN 0.515 nan 8.190 nan 0.000 0.486 254 L N 6.682 127.881 121.223 -0.039 0.000 2.393 254 L HA 0.598 4.936 4.340 -0.004 0.000 0.260 254 L C -2.251 174.645 176.870 0.043 0.000 1.002 254 L CA -1.929 52.921 54.840 0.017 0.000 0.818 254 L CB 2.499 44.570 42.059 0.020 0.000 1.369 254 L HN 0.521 nan 8.230 nan 0.000 0.412 255 P HA 0.081 nan 4.420 nan 0.000 0.269 255 P C -1.217 176.087 177.300 0.006 0.000 1.215 255 P CA -0.393 62.734 63.100 0.046 0.000 0.780 255 P CB 0.261 31.984 31.700 0.039 0.000 0.898 256 N N 2.723 121.417 118.700 -0.009 0.000 2.458 256 N HA 0.116 4.854 4.740 -0.004 0.000 0.258 256 N C -1.650 173.773 175.510 -0.146 0.000 1.219 256 N CA -0.516 52.480 53.050 -0.090 0.000 0.902 256 N CB -0.394 38.056 38.487 -0.062 0.000 1.076 256 N HN 0.423 nan 8.380 nan 0.000 0.455 257 P HA 0.110 nan 4.420 nan 0.000 0.289 257 P C -0.436 176.780 177.300 -0.141 0.000 1.299 257 P CA -0.544 62.442 63.100 -0.190 0.000 0.766 257 P CB 0.636 32.200 31.700 -0.226 0.000 1.226 258 N N -0.562 118.093 118.700 -0.075 0.000 2.419 258 N HA 0.029 4.766 4.740 -0.004 0.000 0.264 258 N C 1.303 176.816 175.510 0.006 0.000 1.031 258 N CA 0.034 53.071 53.050 -0.021 0.000 0.951 258 N CB -0.220 38.252 38.487 -0.025 0.000 1.101 258 N HN 0.315 nan 8.380 nan 0.000 0.488 259 H N 1.734 120.735 119.070 -0.116 0.000 2.394 259 H HA -0.133 4.420 4.556 -0.004 0.000 0.297 259 H C 1.348 176.652 175.328 -0.040 0.000 1.113 259 H CA 1.985 57.996 56.048 -0.061 0.000 1.277 259 H CB 0.456 30.196 29.762 -0.037 0.000 1.370 259 H HN 0.514 nan 8.280 nan 0.000 0.506 260 V N -0.848 119.089 119.914 0.037 0.000 3.573 260 V HA -0.012 4.106 4.120 -0.004 0.000 0.270 260 V C 1.679 177.720 176.094 -0.089 0.000 1.221 260 V CA 0.706 62.993 62.300 -0.023 0.000 1.163 260 V CB -0.471 31.274 31.823 -0.130 0.000 0.847 260 V HN 0.250 nan 8.190 nan 0.000 0.468 261 L N -0.385 120.780 121.223 -0.096 0.000 2.693 261 L HA 0.340 4.678 4.340 -0.004 0.000 0.235 261 L C 0.427 177.313 176.870 0.027 0.000 1.127 261 L CA -0.403 54.317 54.840 -0.199 0.000 0.914 261 L CB 0.238 42.208 42.059 -0.147 0.000 1.193 261 L HN 0.258 nan 8.230 nan 0.000 0.502 262 L N 1.580 122.844 121.223 0.068 0.000 2.578 262 L HA -0.078 4.260 4.340 -0.004 0.000 0.279 262 L C 0.752 177.733 176.870 0.185 0.000 1.227 262 L CA 1.014 55.915 54.840 0.102 0.000 0.900 262 L CB -0.847 41.253 42.059 0.067 0.000 1.144 262 L HN 0.366 nan 8.230 nan 0.000 0.496 263 N N 0.302 119.084 118.700 0.136 0.000 2.850 263 N HA -0.199 4.539 4.740 -0.004 0.000 0.249 263 N C -0.346 175.209 175.510 0.075 0.000 1.060 263 N CA 0.648 53.753 53.050 0.092 0.000 0.825 263 N CB -1.327 37.194 38.487 0.056 0.000 1.132 263 N HN 0.676 nan 8.380 nan 0.000 0.564 264 H N 0.303 119.382 119.070 0.015 0.000 2.489 264 H HA 0.288 4.841 4.556 -0.004 0.000 0.322 264 H C 0.191 175.518 175.328 -0.002 0.000 1.091 264 H CA -0.960 55.095 56.048 0.011 0.000 1.291 264 H CB 1.237 31.012 29.762 0.021 0.000 1.436 264 H HN 0.049 nan 8.280 nan 0.000 0.480 265 L N 2.892 124.146 121.223 0.051 0.000 2.490 265 L HA 0.221 4.559 4.340 -0.004 0.000 0.274 265 L C -0.296 176.595 176.870 0.034 0.000 1.201 265 L CA 0.235 55.086 54.840 0.018 0.000 0.869 265 L CB -0.008 42.041 42.059 -0.016 0.000 1.123 265 L HN 0.722 nan 8.230 nan 0.000 0.484 266 A N 4.276 127.098 122.820 0.003 0.000 2.454 266 A HA 0.985 5.303 4.320 -0.004 0.000 0.302 266 A C -1.037 176.524 177.584 -0.038 0.000 1.079 266 A CA -0.079 51.954 52.037 -0.006 0.000 0.731 266 A CB 1.524 20.523 19.000 -0.003 0.000 1.299 266 A HN 1.277 nan 8.150 nan 0.000 0.413 267 A N -0.117 122.684 122.820 -0.032 0.000 2.515 267 A HA 0.989 5.307 4.320 -0.004 0.000 0.296 267 A C -0.500 177.068 177.584 -0.026 0.000 1.094 267 A CA -0.091 51.919 52.037 -0.045 0.000 0.718 267 A CB 1.572 20.552 19.000 -0.033 0.000 1.307 267 A HN 2.573 nan 8.150 nan 0.000 0.408 268 A N 1.268 124.074 122.820 -0.024 0.000 2.488 268 A HA 0.664 4.981 4.320 -0.004 0.000 0.298 268 A C -1.039 176.570 177.584 0.041 0.000 1.044 268 A CA -0.823 51.222 52.037 0.014 0.000 0.693 268 A CB 0.776 19.791 19.000 0.025 0.000 1.272 268 A HN 0.779 nan 8.150 nan 0.000 0.402 269 N N 1.501 120.234 118.700 0.055 0.000 2.412 269 N HA 0.188 4.926 4.740 -0.004 0.000 0.254 269 N C 1.290 176.858 175.510 0.097 0.000 1.232 269 N CA 0.934 54.029 53.050 0.076 0.000 0.880 269 N CB 0.855 39.379 38.487 0.062 0.000 1.076 269 N HN 0.749 nan 8.380 nan 0.000 0.458 270 T N -2.136 112.490 114.554 0.121 0.000 2.990 270 T HA 0.093 4.441 4.350 -0.004 0.000 0.249 270 T C 0.552 175.309 174.700 0.096 0.000 1.039 270 T CA -0.133 62.049 62.100 0.138 0.000 1.036 270 T CB 0.131 69.116 68.868 0.194 0.000 0.994 270 T HN 0.453 nan 8.240 nan 0.000 0.489 271 Q N -0.128 119.721 119.800 0.082 0.000 2.460 271 Q HA -0.110 4.228 4.340 -0.004 0.000 0.248 271 Q C 0.419 176.450 176.000 0.051 0.000 0.847 271 Q CA 0.945 56.782 55.803 0.055 0.000 1.214 271 Q CB -1.976 26.786 28.738 0.041 0.000 1.523 271 Q HN 0.658 nan 8.270 nan 0.000 0.602 272 L N -2.781 118.486 121.223 0.073 0.000 3.386 272 L HA 0.357 4.695 4.340 -0.004 0.000 0.307 272 L C 1.194 178.116 176.870 0.086 0.000 1.235 272 L CA 0.209 55.087 54.840 0.064 0.000 1.056 272 L CB 0.892 42.984 42.059 0.054 0.000 1.453 272 L HN 0.301 nan 8.230 nan 0.000 0.615 273 G N 1.759 110.626 108.800 0.111 0.000 2.153 273 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.252 273 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.252 273 G C 0.094 175.161 174.900 0.278 0.000 0.994 273 G CA 0.405 45.586 45.100 0.135 0.000 0.698 273 G HN 0.331 nan 8.290 nan 0.000 0.521 274 V N -2.637 117.443 119.914 0.277 0.000 2.914 274 V HA 0.863 4.980 4.120 -0.004 0.000 0.314 274 V C 0.584 176.784 176.094 0.177 0.000 1.084 274 V CA -1.756 60.701 62.300 0.260 0.000 0.963 274 V CB 2.070 34.012 31.823 0.197 0.000 1.025 274 V HN 0.298 nan 8.190 nan 0.000 0.432 275 L N 3.042 124.230 121.223 -0.057 0.000 2.380 275 L HA 0.701 5.039 4.340 -0.004 0.000 0.273 275 L C 0.605 177.404 176.870 -0.118 0.000 1.138 275 L CA 0.011 54.744 54.840 -0.180 0.000 0.832 275 L CB 1.328 43.148 42.059 -0.398 0.000 1.124 275 L HN 0.995 nan 8.230 nan 0.000 0.454 276 A N 6.245 128.973 122.820 -0.153 0.000 2.285 276 A HA 0.757 5.075 4.320 -0.004 0.000 0.310 276 A C -0.767 176.635 177.584 -0.303 0.000 1.266 276 A CA -0.430 51.381 52.037 -0.377 0.000 0.832 276 A CB 0.407 19.228 19.000 -0.299 0.000 1.163 276 A HN 0.622 nan 8.150 nan 0.000 0.499 277 L N 2.260 123.284 121.223 -0.332 0.000 2.381 277 L HA 0.789 5.127 4.340 -0.004 0.000 0.268 277 L C 0.184 176.936 176.870 -0.196 0.000 0.997 277 L CA -0.556 54.158 54.840 -0.211 0.000 0.818 277 L CB 2.489 44.446 42.059 -0.169 0.000 1.310 277 L HN 0.804 nan 8.230 nan 0.000 0.416 278 S N 1.122 116.748 115.700 -0.124 0.000 2.607 278 S HA 0.977 5.444 4.470 -0.004 0.000 0.273 278 S C -1.074 173.503 174.600 -0.039 0.000 1.148 278 S CA -0.632 57.515 58.200 -0.088 0.000 0.833 278 S CB 2.564 65.714 63.200 -0.084 0.000 1.130 278 S HN 0.928 nan 8.310 nan 0.000 0.470 279 A N 0.816 123.626 122.820 -0.017 0.000 2.566 279 A HA 0.775 5.093 4.320 -0.004 0.000 0.297 279 A C -0.694 176.908 177.584 0.030 0.000 1.059 279 A CA -0.740 51.306 52.037 0.015 0.000 0.691 279 A CB 1.459 20.465 19.000 0.010 0.000 1.282 279 A HN 0.834 nan 8.150 nan 0.000 0.401 280 T N 1.550 116.136 114.554 0.053 0.000 2.794 280 T HA 0.704 5.052 4.350 -0.004 0.000 0.280 280 T C -0.169 174.590 174.700 0.098 0.000 0.987 280 T CA -0.170 61.974 62.100 0.074 0.000 0.993 280 T CB 1.462 70.369 68.868 0.064 0.000 0.939 280 T HN 0.764 nan 8.240 nan 0.000 0.449 281 T N 1.645 116.271 114.554 0.119 0.000 2.901 281 T HA 0.546 4.894 4.350 -0.004 0.000 0.293 281 T C -0.939 173.833 174.700 0.119 0.000 1.084 281 T CA -0.857 61.307 62.100 0.107 0.000 1.008 281 T CB 1.459 70.370 68.868 0.071 0.000 1.170 281 T HN 0.530 nan 8.240 nan 0.000 0.509 282 R N 2.124 122.640 120.500 0.026 0.000 2.265 282 R HA 0.377 4.715 4.340 -0.004 0.000 0.319 282 R C -1.685 174.557 176.300 -0.097 0.000 1.006 282 R CA -0.494 55.496 56.100 -0.184 0.000 0.880 282 R CB 0.519 30.673 30.300 -0.244 0.000 1.077 282 R HN 0.675 nan 8.270 nan 0.000 0.454 283 Y N 6.135 126.317 120.300 -0.197 0.000 2.356 283 Y HA 0.167 4.714 4.550 -0.004 0.000 0.334 283 Y C 0.833 176.703 175.900 -0.050 0.000 0.958 283 Y CA 0.172 58.219 58.100 -0.087 0.000 1.196 283 Y CB 0.062 38.492 38.460 -0.049 0.000 1.137 283 Y HN 0.933 nan 8.280 nan 0.000 0.485 284 H N 3.315 122.014 119.070 -0.618 0.000 1.452 284 H HA -0.349 4.205 4.556 -0.004 0.000 0.090 284 H C 0.316 175.486 175.328 -0.264 0.000 0.613 284 H CA 2.613 58.418 56.048 -0.406 0.000 1.901 284 H CB -0.257 29.307 29.762 -0.329 0.000 2.257 284 H HN 0.769 nan 8.280 nan 0.000 0.961 285 R N 1.635 122.071 120.500 -0.107 0.000 2.577 285 R HA 0.309 4.647 4.340 -0.004 0.000 0.344 285 R C -0.009 176.168 176.300 -0.206 0.000 1.037 285 R CA -0.031 55.969 56.100 -0.167 0.000 1.102 285 R CB 0.842 31.133 30.300 -0.015 0.000 1.313 285 R HN 0.213 nan 8.270 nan 0.000 0.561 286 K N -0.324 119.904 120.400 -0.288 0.000 2.433 286 K HA 0.422 4.739 4.320 -0.004 0.000 0.252 286 K C -1.379 174.910 176.600 -0.519 0.000 1.015 286 K CA -0.817 55.321 56.287 -0.249 0.000 0.860 286 K CB 1.917 34.423 32.500 0.009 0.000 1.359 286 K HN -0.181 nan 8.250 nan 0.000 0.452 287 Y N -0.277 120.055 120.300 0.054 0.000 2.409 287 Y HA 0.400 4.947 4.550 -0.004 0.000 0.343 287 Y C -0.573 175.347 175.900 0.033 0.000 0.973 287 Y CA -1.105 57.016 58.100 0.035 0.000 1.064 287 Y CB 1.836 40.298 38.460 0.005 0.000 1.207 287 Y HN 0.058 nan 8.280 nan 0.000 0.452 288 V N 2.459 122.469 119.914 0.160 0.000 2.378 288 V HA 0.391 4.509 4.120 -0.004 0.000 0.288 288 V C -0.401 175.743 176.094 0.084 0.000 1.016 288 V CA -0.813 61.541 62.300 0.091 0.000 0.840 288 V CB 1.334 33.188 31.823 0.053 0.000 0.994 288 V HN 0.847 nan 8.190 nan 0.000 0.431 289 T N 3.196 117.788 114.554 0.063 0.000 2.753 289 T HA 0.361 4.709 4.350 -0.004 0.000 0.297 289 T C 0.403 175.115 174.700 0.020 0.000 0.981 289 T CA -0.168 61.957 62.100 0.041 0.000 0.956 289 T CB 0.858 69.746 68.868 0.033 0.000 0.936 289 T HN 0.869 nan 8.240 nan 0.000 0.463 290 T N 1.244 115.803 114.554 0.008 0.000 2.744 290 T HA 0.641 4.989 4.350 -0.004 0.000 0.291 290 T C -0.020 174.657 174.700 -0.038 0.000 0.957 290 T CA -0.878 61.218 62.100 -0.007 0.000 1.002 290 T CB 0.690 69.553 68.868 -0.008 0.000 0.919 290 T HN 0.580 nan 8.240 nan 0.000 0.468 291 A N 6.500 129.293 122.820 -0.045 0.000 2.253 291 A HA 0.622 4.940 4.320 -0.004 0.000 0.316 291 A C 0.092 177.554 177.584 -0.204 0.000 1.327 291 A CA -0.842 51.106 52.037 -0.149 0.000 0.917 291 A CB 0.244 19.166 19.000 -0.129 0.000 1.162 291 A HN 0.992 nan 8.150 nan 0.000 0.535 292 M N 3.011 122.446 119.600 -0.276 0.000 2.209 292 M HA 0.568 5.046 4.480 -0.004 0.000 0.355 292 M C -1.739 174.293 176.300 -0.446 0.000 1.171 292 M CA -0.290 54.879 55.300 -0.218 0.000 1.069 292 M CB 0.466 32.989 32.600 -0.128 0.000 1.622 292 M HN 0.601 nan 8.290 nan 0.000 0.459 293 F N 4.298 124.235 119.950 -0.021 0.000 2.388 293 F HA 0.503 5.027 4.527 -0.005 0.000 0.358 293 F C -0.147 175.638 175.800 -0.025 0.000 1.122 293 F CA -0.565 57.422 58.000 -0.021 0.000 1.056 293 F CB 1.189 40.185 39.000 -0.007 0.000 1.155 293 F HN 0.418 nan 8.300 nan 0.000 0.461 294 K N 2.577 123.028 120.400 0.086 0.000 2.464 294 K HA 0.387 4.705 4.320 -0.004 0.000 0.253 294 K C -0.754 175.855 176.600 0.013 0.000 0.933 294 K CA -0.823 55.476 56.287 0.020 0.000 0.801 294 K CB 1.197 33.661 32.500 -0.060 0.000 1.271 294 K HN 0.453 nan 8.250 nan 0.000 0.430 295 N N 2.398 121.124 118.700 0.043 0.000 2.416 295 N HA 0.043 4.780 4.740 -0.004 0.000 0.246 295 N C 0.111 175.656 175.510 0.059 0.000 1.260 295 N CA 0.343 53.446 53.050 0.089 0.000 0.897 295 N CB 0.186 38.726 38.487 0.089 0.000 1.110 295 N HN 0.353 nan 8.380 nan 0.000 0.439 296 F N 0.912 120.874 119.950 0.020 0.000 2.023 296 F HA -0.003 4.524 4.527 0.001 0.000 0.234 296 F C 1.071 176.877 175.800 0.009 0.000 0.954 296 F CA 0.769 58.777 58.000 0.013 0.000 1.180 296 F CB 0.265 39.273 39.000 0.012 0.000 1.932 296 F HN 0.475 nan 8.300 nan 0.000 0.556 297 D N 0.000 120.589 120.400 0.315 0.000 6.856 297 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 297 D CA 0.000 54.094 54.000 0.156 0.000 0.868 297 D CB 0.000 40.866 40.800 0.111 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683