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_D 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 0.000 174.371 174.600 -0.382 0.000 1.055 205 S CA 0.000 58.065 58.200 -0.225 0.000 1.107 205 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 206 E N 1.131 121.053 120.200 -0.464 0.000 1.259 206 E HA -0.296 4.053 4.350 -0.002 0.000 0.290 206 E C -0.071 176.343 176.600 -0.310 0.000 1.244 206 E CA 1.367 57.560 56.400 -0.346 0.000 1.031 206 E CB -1.024 28.616 29.700 -0.100 0.000 0.765 206 E HN 0.644 nan 8.360 nan 0.000 0.317 207 Q N 1.953 121.513 119.800 -0.399 0.000 1.246 207 Q HA -0.050 4.288 4.340 -0.002 0.000 0.131 207 Q C -0.723 175.199 176.000 -0.131 0.000 0.609 207 Q CA -0.119 55.547 55.803 -0.229 0.000 0.605 207 Q CB -0.120 28.469 28.738 -0.248 0.000 1.068 207 Q HN 0.544 nan 8.270 nan 0.000 0.325 208 Y N 2.621 122.927 120.300 0.009 0.000 2.996 208 Y HA -0.109 4.440 4.550 -0.002 0.000 0.367 208 Y C 0.777 176.683 175.900 0.009 0.000 1.251 208 Y CA 1.081 59.186 58.100 0.008 0.000 1.614 208 Y CB 0.094 38.557 38.460 0.005 0.000 1.123 208 Y HN 0.301 nan 8.280 nan 0.000 0.571 209 S N 0.592 116.386 115.700 0.157 0.000 2.800 209 S HA 0.783 5.252 4.470 -0.002 0.000 0.293 209 S C -0.757 173.883 174.600 0.067 0.000 1.209 209 S CA -0.860 57.393 58.200 0.088 0.000 0.884 209 S CB 2.458 65.692 63.200 0.057 0.000 1.244 209 S HN 0.536 nan 8.310 nan 0.000 0.540 210 T N -0.122 114.461 114.554 0.048 0.000 2.843 210 T HA 0.638 4.987 4.350 -0.002 0.000 0.302 210 T C -1.103 173.617 174.700 0.033 0.000 1.232 210 T CA -0.399 61.723 62.100 0.037 0.000 1.009 210 T CB 1.729 70.614 68.868 0.028 0.000 1.254 210 T HN 0.904 nan 8.240 nan 0.000 0.504 211 E N 1.409 121.626 120.200 0.029 0.000 2.808 211 E HA 0.613 4.961 4.350 -0.002 0.000 0.213 211 E C -0.505 176.108 176.600 0.021 0.000 0.784 211 E CA -0.803 55.610 56.400 0.022 0.000 1.154 211 E CB 0.105 29.813 29.700 0.014 0.000 1.693 211 E HN 0.442 nan 8.360 nan 0.000 0.422 212 I N 2.267 122.839 120.570 0.004 0.000 2.906 212 I HA -0.023 4.146 4.170 -0.002 0.000 0.301 212 I C -2.039 174.076 176.117 -0.004 0.000 1.221 212 I CA -0.693 60.597 61.300 -0.018 0.000 1.435 212 I CB -0.705 37.268 38.000 -0.044 0.000 1.345 212 I HN 0.366 nan 8.210 nan 0.000 0.558 213 P HA -0.125 nan 4.420 nan 0.000 0.264 213 P C 0.393 177.731 177.300 0.062 0.000 1.173 213 P CA 0.367 63.525 63.100 0.098 0.000 0.761 213 P CB 0.612 32.390 31.700 0.131 0.000 0.794 214 A N 5.179 128.122 122.820 0.205 0.000 1.851 214 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 214 A C 1.012 178.695 177.584 0.165 0.000 1.195 214 A CA 1.167 53.296 52.037 0.154 0.000 0.622 214 A CB -1.528 17.561 19.000 0.147 0.000 0.831 214 A HN 0.684 nan 8.150 nan 0.000 0.444 215 F N -1.935 118.017 119.950 0.002 0.000 2.586 215 F HA 0.346 4.872 4.527 -0.002 0.000 0.344 215 F C 0.915 176.717 175.800 0.003 0.000 1.188 215 F CA 0.007 58.008 58.000 0.003 0.000 1.359 215 F CB 0.235 39.236 39.000 0.002 0.000 1.129 215 F HN 0.285 nan 8.300 nan 0.000 0.609 216 L N -2.335 118.695 121.223 -0.321 0.000 2.370 216 L HA -0.314 4.025 4.340 -0.002 0.000 0.451 216 L C 1.610 178.375 176.870 -0.175 0.000 0.759 216 L CA 1.277 55.897 54.840 -0.367 0.000 3.328 216 L CB -2.283 39.403 42.059 -0.621 0.000 0.579 216 L HN 1.018 nan 8.230 nan 0.000 0.800 217 T N -2.364 112.107 114.554 -0.137 0.000 4.593 217 T HA 0.074 4.423 4.350 -0.002 0.000 0.208 217 T C 0.798 175.482 174.700 -0.026 0.000 0.748 217 T CA 0.616 62.678 62.100 -0.063 0.000 2.311 217 T CB -0.087 68.756 68.868 -0.041 0.000 1.788 217 T HN 0.318 nan 8.240 nan 0.000 0.291 218 S N 1.173 116.872 115.700 -0.002 0.000 2.429 218 S HA 0.279 4.748 4.470 -0.002 0.000 0.292 218 S C 0.299 174.921 174.600 0.036 0.000 1.183 218 S CA 0.138 58.346 58.200 0.014 0.000 1.088 218 S CB -1.264 61.945 63.200 0.015 0.000 1.018 218 S HN 0.824 nan 8.310 nan 0.000 0.511 219 N N 1.904 120.627 118.700 0.038 0.000 2.493 219 N HA -0.057 4.682 4.740 -0.002 0.000 0.313 219 N C -0.635 174.891 175.510 0.026 0.000 0.648 219 N CA 0.055 53.117 53.050 0.021 0.000 0.686 219 N CB -0.201 38.295 38.487 0.015 0.000 2.364 219 N HN 0.488 nan 8.380 nan 0.000 1.326 220 T N 3.746 118.319 114.554 0.032 0.000 4.578 220 T HA 0.222 4.571 4.350 -0.002 0.000 0.236 220 T C 0.367 175.087 174.700 0.034 0.000 1.038 220 T CA -0.017 62.099 62.100 0.028 0.000 1.067 220 T CB -1.178 67.704 68.868 0.024 0.000 1.390 220 T HN 0.271 nan 8.240 nan 0.000 1.076 221 L N -0.614 120.630 121.223 0.033 0.000 2.473 221 L HA 0.383 4.722 4.340 -0.002 0.000 0.268 221 L C 0.491 177.374 176.870 0.023 0.000 1.215 221 L CA -0.943 53.917 54.840 0.033 0.000 0.823 221 L CB 0.514 42.590 42.059 0.029 0.000 1.099 221 L HN -0.010 nan 8.230 nan 0.000 0.483 222 Q N 3.350 123.162 119.800 0.021 0.000 2.256 222 Q HA -0.015 4.323 4.340 -0.002 0.000 0.281 222 Q C 0.299 176.319 176.000 0.033 0.000 1.162 222 Q CA 1.130 56.947 55.803 0.023 0.000 0.943 222 Q CB -0.284 28.464 28.738 0.018 0.000 1.195 222 Q HN 0.938 nan 8.270 nan 0.000 0.403 223 E N 0.721 120.948 120.200 0.044 0.000 3.900 223 E HA -0.331 4.018 4.350 -0.002 0.000 0.233 223 E C -0.467 176.169 176.600 0.061 0.000 1.517 223 E CA 0.929 57.366 56.400 0.062 0.000 2.421 223 E CB -0.914 28.815 29.700 0.049 0.000 2.116 223 E HN 0.467 nan 8.360 nan 0.000 0.445 224 L N -0.327 120.929 121.223 0.054 0.000 2.924 224 L HA 0.196 4.535 4.340 -0.002 0.000 0.172 224 L C 2.664 179.546 176.870 0.020 0.000 1.292 224 L CA 0.536 55.391 54.840 0.026 0.000 0.870 224 L CB -0.555 41.507 42.059 0.005 0.000 1.305 224 L HN 0.620 nan 8.230 nan 0.000 0.535 225 K N -0.149 120.263 120.400 0.019 0.000 2.325 225 K HA 0.096 4.414 4.320 -0.002 0.000 0.203 225 K C -0.236 176.383 176.600 0.032 0.000 1.128 225 K CA -0.098 56.200 56.287 0.020 0.000 0.931 225 K CB 0.828 33.335 32.500 0.012 0.000 1.125 225 K HN -0.004 nan 8.250 nan 0.000 0.487 226 L N 1.973 123.221 121.223 0.041 0.000 2.826 226 L HA -0.133 4.205 4.340 -0.002 0.000 0.520 226 L C -2.510 174.386 176.870 0.043 0.000 1.002 226 L CA 0.147 55.023 54.840 0.060 0.000 1.275 226 L CB -1.186 40.924 42.059 0.085 0.000 1.319 226 L HN 0.369 nan 8.230 nan 0.000 0.648 227 P HA 0.341 nan 4.420 nan 0.000 0.281 227 P C -0.666 176.653 177.300 0.030 0.000 1.281 227 P CA -0.672 62.446 63.100 0.029 0.000 0.811 227 P CB 0.890 32.605 31.700 0.025 0.000 1.154 228 K N 1.259 121.672 120.400 0.022 0.000 2.205 228 K HA 0.343 4.662 4.320 -0.002 0.000 0.279 228 K C -1.766 174.846 176.600 0.020 0.000 1.027 228 K CA -1.375 54.924 56.287 0.019 0.000 0.932 228 K CB -0.178 32.330 32.500 0.014 0.000 1.032 228 K HN 0.462 nan 8.250 nan 0.000 0.466 229 P HA 0.144 nan 4.420 nan 0.000 0.271 229 P C -2.287 175.022 177.300 0.015 0.000 1.233 229 P CA -0.840 62.272 63.100 0.020 0.000 0.789 229 P CB -0.674 31.037 31.700 0.019 0.000 0.951 230 P HA -0.002 nan 4.420 nan 0.000 0.269 230 P C 0.248 177.550 177.300 0.004 0.000 1.217 230 P CA -0.066 63.041 63.100 0.012 0.000 0.783 230 P CB 0.224 31.933 31.700 0.016 0.000 0.898 231 S N 0.889 116.588 115.700 -0.001 0.000 2.600 231 S HA 0.127 4.596 4.470 -0.002 0.000 0.265 231 S C 0.162 174.748 174.600 -0.024 0.000 1.325 231 S CA -0.845 57.349 58.200 -0.010 0.000 1.002 231 S CB -0.003 63.191 63.200 -0.010 0.000 0.921 231 S HN 0.482 nan 8.310 nan 0.000 0.554 232 L N 4.493 125.694 121.223 -0.035 0.000 2.315 232 L HA 0.401 4.739 4.340 -0.002 0.000 0.283 232 L C -1.844 174.966 176.870 -0.100 0.000 1.089 232 L CA -1.628 53.174 54.840 -0.064 0.000 0.833 232 L CB 0.586 42.611 42.059 -0.056 0.000 1.170 232 L HN 0.665 nan 8.230 nan 0.000 0.442 233 P HA 0.171 nan 4.420 nan 0.000 0.268 233 P C -2.339 174.802 177.300 -0.266 0.000 1.208 233 P CA -1.077 61.887 63.100 -0.228 0.000 0.777 233 P CB -0.077 31.372 31.700 -0.419 0.000 0.875 234 P HA -0.102 nan 4.420 nan 0.000 0.227 234 P C 1.175 178.412 177.300 -0.105 0.000 1.161 234 P CA 1.328 64.365 63.100 -0.105 0.000 0.788 234 P CB -0.398 31.283 31.700 -0.032 0.000 0.822 235 H N -1.684 117.366 119.070 -0.034 0.000 2.546 235 H HA 0.112 4.667 4.556 -0.002 0.000 0.277 235 H C 1.381 176.667 175.328 -0.069 0.000 1.004 235 H CA 0.145 56.164 56.048 -0.048 0.000 1.231 235 H CB -1.414 28.317 29.762 -0.052 0.000 1.382 235 H HN 0.049 nan 8.280 nan 0.000 0.580 236 L N 0.184 121.188 121.223 -0.364 0.000 2.656 236 L HA 0.061 4.400 4.340 -0.002 0.000 0.149 236 L C 1.727 178.540 176.870 -0.095 0.000 1.500 236 L CA 0.600 55.335 54.840 -0.175 0.000 2.484 236 L CB -0.175 41.755 42.059 -0.215 0.000 2.776 236 L HN 0.334 nan 8.230 nan 0.000 0.674 237 E N -1.430 118.724 120.200 -0.076 0.000 4.609 237 E HA -0.254 4.095 4.350 -0.002 0.000 0.178 237 E C -0.225 176.358 176.600 -0.028 0.000 1.274 237 E CA 1.769 58.140 56.400 -0.048 0.000 2.344 237 E CB -0.598 29.071 29.700 -0.051 0.000 1.833 237 E HN 0.275 nan 8.360 nan 0.000 0.404 238 K N 0.873 121.260 120.400 -0.022 0.000 2.235 238 K HA 0.435 4.754 4.320 -0.002 0.000 0.266 238 K C -0.565 176.029 176.600 -0.010 0.000 0.980 238 K CA -0.308 55.972 56.287 -0.012 0.000 0.849 238 K CB 1.690 34.187 32.500 -0.005 0.000 1.098 238 K HN 0.276 nan 8.250 nan 0.000 0.445 239 C N 5.175 124.470 119.300 -0.009 0.000 2.379 239 C HA 0.428 4.887 4.460 -0.002 0.000 0.323 239 C C 2.077 177.063 174.990 -0.007 0.000 1.262 239 C CA -0.998 58.015 59.018 -0.008 0.000 1.581 239 C CB -0.772 26.964 27.740 -0.007 0.000 2.221 239 C HN 0.976 nan 8.230 nan 0.000 0.497 240 I N 3.234 123.800 120.570 -0.007 0.000 2.756 240 I HA -0.055 4.114 4.170 -0.002 0.000 0.262 240 I C 1.538 177.655 176.117 -0.000 0.000 1.225 240 I CA 1.484 62.782 61.300 -0.003 0.000 1.472 240 I CB -0.338 37.660 38.000 -0.003 0.000 1.094 240 I HN 0.667 nan 8.210 nan 0.000 0.454 241 L N 1.314 122.537 121.223 -0.001 0.000 2.362 241 L HA -0.101 4.238 4.340 -0.002 0.000 0.219 241 L C 1.900 178.769 176.870 -0.003 0.000 1.134 241 L CA 0.765 55.606 54.840 0.002 0.000 0.807 241 L CB -0.779 41.282 42.059 0.002 0.000 0.927 241 L HN 0.368 nan 8.230 nan 0.000 0.447 242 N N -0.521 118.174 118.700 -0.009 0.000 2.459 242 N HA -0.090 4.649 4.740 -0.002 0.000 0.181 242 N C 0.948 176.439 175.510 -0.031 0.000 1.046 242 N CA 0.327 53.369 53.050 -0.014 0.000 0.904 242 N CB 0.005 38.486 38.487 -0.011 0.000 0.964 242 N HN 0.026 nan 8.380 nan 0.000 0.444 243 S N 1.945 117.618 115.700 -0.045 0.000 2.519 243 S HA 0.017 4.485 4.470 -0.002 0.000 0.310 243 S C 0.064 174.602 174.600 -0.103 0.000 1.201 243 S CA -0.638 57.507 58.200 -0.092 0.000 1.179 243 S CB -0.570 62.556 63.200 -0.123 0.000 1.104 243 S HN 0.112 nan 8.310 nan 0.000 0.527 244 N N 3.950 122.594 118.700 -0.093 0.000 2.441 244 N HA 0.027 4.766 4.740 -0.002 0.000 0.251 244 N C 1.383 176.833 175.510 -0.100 0.000 1.242 244 N CA 0.637 53.643 53.050 -0.074 0.000 0.898 244 N CB 0.429 38.883 38.487 -0.056 0.000 1.100 244 N HN 0.766 nan 8.380 nan 0.000 0.443 245 T N 0.600 115.115 114.554 -0.064 0.000 11.905 245 T HA -0.330 4.019 4.350 -0.002 0.000 0.415 245 T C 0.252 174.914 174.700 -0.063 0.000 1.473 245 T CA 2.407 64.474 62.100 -0.055 0.000 2.431 245 T CB -1.389 67.448 68.868 -0.052 0.000 2.843 245 T HN 1.434 nan 8.240 nan 0.000 0.889 246 A N 0.387 123.127 122.820 -0.133 0.000 1.758 246 A HA 0.145 4.464 4.320 -0.002 0.000 0.226 246 A C 0.578 178.145 177.584 -0.028 0.000 1.327 246 A CA 1.053 53.006 52.037 -0.140 0.000 0.681 246 A CB -2.010 16.965 19.000 -0.041 0.000 1.173 246 A HN 1.552 nan 8.150 nan 0.000 0.234 247 Y N 0.527 120.835 120.300 0.013 0.000 1.362 247 Y HA -0.383 4.166 4.550 -0.002 0.000 0.090 247 Y C 1.752 177.659 175.900 0.012 0.000 0.594 247 Y CA 2.020 60.128 58.100 0.012 0.000 0.288 247 Y CB -1.100 37.368 38.460 0.014 0.000 0.541 247 Y HN 0.840 nan 8.280 nan 0.000 0.832 248 K N 1.370 121.910 120.400 0.234 0.000 2.678 248 K HA -0.055 4.264 4.320 -0.002 0.000 0.194 248 K C 0.320 176.965 176.600 0.075 0.000 1.031 248 K CA 1.210 57.560 56.287 0.106 0.000 0.961 248 K CB -0.512 32.019 32.500 0.051 0.000 0.793 248 K HN 0.409 nan 8.250 nan 0.000 0.492 249 E N 0.170 120.418 120.200 0.080 0.000 2.360 249 E HA -0.249 4.100 4.350 -0.002 0.000 0.238 249 E C 0.508 177.136 176.600 0.046 0.000 1.186 249 E CA 0.867 57.299 56.400 0.054 0.000 0.719 249 E CB -1.411 28.312 29.700 0.038 0.000 1.236 249 E HN 0.451 nan 8.360 nan 0.000 0.386 250 D N -0.342 120.092 120.400 0.058 0.000 2.121 250 D HA -0.038 4.601 4.640 -0.002 0.000 0.209 250 D C 1.476 177.806 176.300 0.050 0.000 0.981 250 D CA 1.652 55.681 54.000 0.050 0.000 0.875 250 D CB 0.119 40.950 40.800 0.052 0.000 1.016 250 D HN 0.406 nan 8.370 nan 0.000 0.452 251 Q N -1.872 117.967 119.800 0.065 0.000 7.504 251 Q HA -0.228 4.110 4.340 -0.002 0.000 0.351 251 Q C 1.419 177.447 176.000 0.046 0.000 1.218 251 Q CA 1.228 57.061 55.803 0.050 0.000 0.535 251 Q CB -1.874 26.884 28.738 0.033 0.000 0.214 251 Q HN 0.308 nan 8.270 nan 0.000 0.881 252 S N -0.315 115.413 115.700 0.046 0.000 2.474 252 S HA 0.084 4.553 4.470 -0.002 0.000 0.235 252 S C 0.795 175.430 174.600 0.058 0.000 0.997 252 S CA 0.709 58.937 58.200 0.046 0.000 0.949 252 S CB 0.051 63.274 63.200 0.038 0.000 0.766 252 S HN 0.261 nan 8.310 nan 0.000 0.517 253 V N 2.562 122.520 119.914 0.072 0.000 2.572 253 V HA 0.336 4.454 4.120 -0.002 0.000 0.291 253 V C 0.186 176.344 176.094 0.107 0.000 1.039 253 V CA -0.010 62.344 62.300 0.091 0.000 1.055 253 V CB 0.697 32.581 31.823 0.102 0.000 0.969 253 V HN 0.441 nan 8.190 nan 0.000 0.482 254 L N 5.260 126.544 121.223 0.102 0.000 2.309 254 L HA 0.598 4.936 4.340 -0.002 0.000 0.261 254 L C -2.258 174.674 176.870 0.105 0.000 1.021 254 L CA -1.959 52.938 54.840 0.096 0.000 0.823 254 L CB 2.054 44.153 42.059 0.067 0.000 1.366 254 L HN 0.453 nan 8.230 nan 0.000 0.423 255 P HA 0.132 nan 4.420 nan 0.000 0.272 255 P C -0.934 176.387 177.300 0.035 0.000 1.223 255 P CA -0.470 62.675 63.100 0.075 0.000 0.784 255 P CB 0.266 32.006 31.700 0.068 0.000 0.923 256 N N 2.472 121.188 118.700 0.026 0.000 2.395 256 N HA 0.072 4.811 4.740 -0.002 0.000 0.246 256 N C -2.059 173.376 175.510 -0.125 0.000 1.246 256 N CA -0.243 52.787 53.050 -0.034 0.000 0.879 256 N CB -0.313 38.179 38.487 0.009 0.000 1.098 256 N HN 0.364 nan 8.380 nan 0.000 0.444 257 P HA 0.161 nan 4.420 nan 0.000 0.285 257 P C -0.537 176.643 177.300 -0.201 0.000 1.269 257 P CA -0.686 62.262 63.100 -0.252 0.000 0.844 257 P CB 0.658 32.149 31.700 -0.348 0.000 1.094 258 N N 0.729 119.363 118.700 -0.110 0.000 2.438 258 N HA -0.049 4.690 4.740 -0.002 0.000 0.267 258 N C 1.312 176.788 175.510 -0.057 0.000 1.222 258 N CA 0.470 53.483 53.050 -0.062 0.000 0.930 258 N CB -0.291 38.167 38.487 -0.050 0.000 1.083 258 N HN 0.367 nan 8.380 nan 0.000 0.476 259 H N 2.692 121.681 119.070 -0.135 0.000 2.319 259 H HA -0.115 4.440 4.556 -0.002 0.000 0.297 259 H C 1.252 176.541 175.328 -0.065 0.000 1.097 259 H CA 1.687 57.683 56.048 -0.086 0.000 1.285 259 H CB 0.458 30.193 29.762 -0.045 0.000 1.368 259 H HN 0.372 nan 8.280 nan 0.000 0.495 260 V N 1.183 121.101 119.914 0.007 0.000 2.794 260 V HA -0.211 3.908 4.120 -0.002 0.000 0.260 260 V C 2.219 178.262 176.094 -0.086 0.000 1.103 260 V CA 1.009 63.261 62.300 -0.079 0.000 1.125 260 V CB -0.286 31.377 31.823 -0.266 0.000 0.702 260 V HN 0.381 nan 8.190 nan 0.000 0.494 261 L N -0.058 121.107 121.223 -0.096 0.000 2.693 261 L HA 0.255 4.594 4.340 -0.002 0.000 0.235 261 L C 0.485 177.392 176.870 0.062 0.000 1.127 261 L CA 0.132 54.905 54.840 -0.112 0.000 0.914 261 L CB 0.102 42.070 42.059 -0.151 0.000 1.193 261 L HN 0.260 nan 8.230 nan 0.000 0.502 262 L N 1.004 122.243 121.223 0.027 0.000 2.573 262 L HA -0.100 4.239 4.340 -0.002 0.000 0.290 262 L C 1.095 178.043 176.870 0.131 0.000 1.247 262 L CA 0.910 55.776 54.840 0.043 0.000 0.876 262 L CB -1.062 40.988 42.059 -0.015 0.000 1.123 262 L HN 0.369 nan 8.230 nan 0.000 0.505 263 N N 0.380 119.130 118.700 0.084 0.000 2.710 263 N HA -0.223 4.515 4.740 -0.002 0.000 0.249 263 N C -0.743 174.779 175.510 0.019 0.000 1.059 263 N CA 0.642 53.719 53.050 0.045 0.000 0.720 263 N CB -0.992 37.496 38.487 0.003 0.000 0.983 263 N HN 0.624 nan 8.380 nan 0.000 0.544 264 H N -0.002 119.067 119.070 -0.002 0.000 2.527 264 H HA 0.380 4.934 4.556 -0.002 0.000 0.321 264 H C 0.196 175.518 175.328 -0.010 0.000 1.087 264 H CA -0.753 55.297 56.048 0.002 0.000 1.337 264 H CB 0.831 30.603 29.762 0.017 0.000 1.440 264 H HN 0.166 nan 8.280 nan 0.000 0.490 265 L N 2.799 124.050 121.223 0.047 0.000 2.514 265 L HA 0.356 4.695 4.340 -0.002 0.000 0.280 265 L C -0.206 176.683 176.870 0.031 0.000 1.223 265 L CA 0.373 55.221 54.840 0.014 0.000 0.864 265 L CB -0.273 41.777 42.059 -0.015 0.000 1.118 265 L HN 0.751 nan 8.230 nan 0.000 0.494 266 A N 4.115 126.933 122.820 -0.003 0.000 2.498 266 A HA 0.997 5.316 4.320 -0.002 0.000 0.298 266 A C -1.156 176.405 177.584 -0.040 0.000 1.075 266 A CA -0.099 51.932 52.037 -0.009 0.000 0.714 266 A CB 1.585 20.580 19.000 -0.008 0.000 1.299 266 A HN 1.428 nan 8.150 nan 0.000 0.407 267 A N -0.285 122.515 122.820 -0.033 0.000 2.594 267 A HA 1.000 5.319 4.320 -0.002 0.000 0.295 267 A C -0.570 177.000 177.584 -0.023 0.000 1.071 267 A CA 0.039 52.050 52.037 -0.042 0.000 0.685 267 A CB 1.343 20.327 19.000 -0.027 0.000 1.285 267 A HN 2.658 nan 8.150 nan 0.000 0.405 268 A N 1.184 123.993 122.820 -0.018 0.000 2.594 268 A HA 0.715 5.034 4.320 -0.002 0.000 0.295 268 A C -1.202 176.410 177.584 0.048 0.000 1.071 268 A CA -0.815 51.233 52.037 0.018 0.000 0.685 268 A CB 0.926 19.942 19.000 0.028 0.000 1.285 268 A HN 0.742 nan 8.150 nan 0.000 0.405 269 N N 1.417 120.152 118.700 0.059 0.000 2.483 269 N HA 0.209 4.948 4.740 -0.002 0.000 0.264 269 N C 1.323 176.892 175.510 0.099 0.000 1.197 269 N CA 0.871 53.967 53.050 0.078 0.000 0.927 269 N CB 1.301 39.824 38.487 0.059 0.000 1.065 269 N HN 0.785 nan 8.380 nan 0.000 0.461 270 T N -1.166 113.463 114.554 0.124 0.000 3.040 270 T HA 0.001 4.349 4.350 -0.002 0.000 0.252 270 T C 0.483 175.234 174.700 0.085 0.000 1.064 270 T CA 0.099 62.280 62.100 0.136 0.000 1.110 270 T CB 0.166 69.147 68.868 0.189 0.000 0.921 270 T HN 0.408 nan 8.240 nan 0.000 0.480 271 Q N -0.220 119.623 119.800 0.073 0.000 2.416 271 Q HA -0.122 4.217 4.340 -0.002 0.000 0.235 271 Q C 0.581 176.605 176.000 0.041 0.000 0.773 271 Q CA 1.202 57.032 55.803 0.046 0.000 1.286 271 Q CB -2.490 26.266 28.738 0.030 0.000 1.556 271 Q HN 0.658 nan 8.270 nan 0.000 0.650 272 L N -2.757 118.503 121.223 0.061 0.000 3.259 272 L HA 0.453 4.792 4.340 -0.002 0.000 0.292 272 L C 1.218 178.135 176.870 0.079 0.000 1.219 272 L CA 0.198 55.069 54.840 0.051 0.000 1.035 272 L CB 0.913 42.993 42.059 0.034 0.000 1.424 272 L HN 0.314 nan 8.230 nan 0.000 0.603 273 G N 1.237 110.103 108.800 0.110 0.000 2.143 273 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.249 273 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.249 273 G C 0.083 175.156 174.900 0.288 0.000 0.981 273 G CA 0.204 45.386 45.100 0.137 0.000 0.665 273 G HN 0.297 nan 8.290 nan 0.000 0.528 274 V N -2.295 117.788 119.914 0.282 0.000 2.864 274 V HA 0.858 4.977 4.120 -0.002 0.000 0.314 274 V C 0.697 176.900 176.094 0.182 0.000 1.073 274 V CA -1.748 60.707 62.300 0.259 0.000 0.956 274 V CB 1.988 33.929 31.823 0.197 0.000 1.023 274 V HN 0.322 nan 8.190 nan 0.000 0.435 275 L N 2.868 124.043 121.223 -0.079 0.000 2.416 275 L HA 0.646 4.984 4.340 -0.002 0.000 0.272 275 L C 0.623 177.434 176.870 -0.099 0.000 1.161 275 L CA 0.165 54.903 54.840 -0.170 0.000 0.845 275 L CB 1.105 42.930 42.059 -0.390 0.000 1.119 275 L HN 0.990 nan 8.230 nan 0.000 0.464 276 A N 6.264 129.002 122.820 -0.136 0.000 2.310 276 A HA 0.766 5.085 4.320 -0.002 0.000 0.304 276 A C -0.772 176.642 177.584 -0.284 0.000 1.231 276 A CA -0.408 51.422 52.037 -0.345 0.000 0.799 276 A CB 0.506 19.401 19.000 -0.174 0.000 1.162 276 A HN 0.631 nan 8.150 nan 0.000 0.486 277 L N 2.563 123.583 121.223 -0.338 0.000 2.410 277 L HA 0.691 5.030 4.340 -0.002 0.000 0.270 277 L C 0.173 176.920 176.870 -0.204 0.000 0.983 277 L CA -0.442 54.270 54.840 -0.213 0.000 0.822 277 L CB 2.475 44.427 42.059 -0.179 0.000 1.285 277 L HN 0.841 nan 8.230 nan 0.000 0.409 278 S N 1.785 117.407 115.700 -0.131 0.000 2.732 278 S HA 1.004 5.473 4.470 -0.002 0.000 0.293 278 S C -0.932 173.639 174.600 -0.048 0.000 1.159 278 S CA -0.521 57.621 58.200 -0.097 0.000 0.847 278 S CB 2.781 65.928 63.200 -0.088 0.000 1.169 278 S HN 0.954 nan 8.310 nan 0.000 0.501 279 A N 0.648 123.453 122.820 -0.026 0.000 2.572 279 A HA 0.599 4.918 4.320 -0.002 0.000 0.303 279 A C -0.657 176.936 177.584 0.015 0.000 1.059 279 A CA -0.697 51.341 52.037 0.002 0.000 0.788 279 A CB 0.634 19.632 19.000 -0.005 0.000 1.282 279 A HN 0.833 nan 8.150 nan 0.000 0.397 280 T N 2.036 116.607 114.554 0.029 0.000 2.806 280 T HA 0.671 5.020 4.350 -0.002 0.000 0.290 280 T C 0.244 174.982 174.700 0.064 0.000 0.966 280 T CA 0.181 62.309 62.100 0.045 0.000 1.060 280 T CB 1.334 70.216 68.868 0.024 0.000 0.927 280 T HN 0.958 nan 8.240 nan 0.000 0.485 281 T N 1.627 116.238 114.554 0.096 0.000 2.864 281 T HA 0.564 4.913 4.350 -0.002 0.000 0.289 281 T C -1.016 173.786 174.700 0.171 0.000 1.082 281 T CA -0.960 61.203 62.100 0.105 0.000 1.009 281 T CB 1.482 70.392 68.868 0.071 0.000 1.234 281 T HN 0.519 nan 8.240 nan 0.000 0.526 282 R N 1.290 121.861 120.500 0.118 0.000 2.407 282 R HA 0.379 4.718 4.340 -0.002 0.000 0.303 282 R C -0.433 175.890 176.300 0.039 0.000 0.981 282 R CA -0.465 55.651 56.100 0.027 0.000 0.905 282 R CB 1.015 31.285 30.300 -0.051 0.000 1.099 282 R HN 0.786 nan 8.270 nan 0.000 0.459 283 Y N 3.043 123.279 120.300 -0.107 0.000 2.254 283 Y HA 0.000 4.550 4.550 -0.001 0.000 0.274 283 Y C 1.508 177.399 175.900 -0.016 0.000 1.093 283 Y CA 1.532 59.606 58.100 -0.043 0.000 1.105 283 Y CB -0.208 38.243 38.460 -0.015 0.000 1.041 283 Y HN 0.703 nan 8.280 nan 0.000 0.489 284 H N -0.074 118.784 119.070 -0.354 0.000 4.129 284 H HA 0.373 4.928 4.556 -0.002 0.000 0.183 284 H C 0.739 175.938 175.328 -0.215 0.000 1.373 284 H CA 0.247 56.095 56.048 -0.334 0.000 1.568 284 H CB 0.326 29.941 29.762 -0.244 0.000 1.594 284 H HN 0.135 nan 8.280 nan 0.000 0.439 285 R N 0.763 121.408 120.500 0.242 0.000 2.515 285 R HA 0.237 4.576 4.340 -0.002 0.000 0.294 285 R C -0.151 176.015 176.300 -0.222 0.000 1.021 285 R CA -0.011 56.082 56.100 -0.012 0.000 1.081 285 R CB 0.597 30.977 30.300 0.133 0.000 1.263 285 R HN 0.213 nan 8.270 nan 0.000 0.557 286 K N -0.346 119.884 120.400 -0.284 0.000 2.395 286 K HA 0.403 4.721 4.320 -0.002 0.000 0.245 286 K C -1.281 175.066 176.600 -0.423 0.000 1.017 286 K CA -0.813 55.298 56.287 -0.292 0.000 0.852 286 K CB 1.866 34.357 32.500 -0.015 0.000 1.311 286 K HN -0.142 nan 8.250 nan 0.000 0.452 287 Y N -0.161 120.192 120.300 0.088 0.000 2.338 287 Y HA 0.326 4.874 4.550 -0.002 0.000 0.333 287 Y C -0.600 175.329 175.900 0.049 0.000 0.968 287 Y CA -1.121 57.014 58.100 0.059 0.000 1.123 287 Y CB 1.787 40.267 38.460 0.033 0.000 1.165 287 Y HN 0.058 nan 8.280 nan 0.000 0.452 288 V N 3.393 123.416 119.914 0.180 0.000 2.328 288 V HA 0.275 4.394 4.120 -0.002 0.000 0.278 288 V C -0.210 175.935 176.094 0.084 0.000 1.021 288 V CA -0.567 61.793 62.300 0.100 0.000 0.838 288 V CB 1.158 33.012 31.823 0.052 0.000 0.999 288 V HN 0.833 nan 8.190 nan 0.000 0.447 289 T N 3.387 117.980 114.554 0.066 0.000 2.910 289 T HA 0.214 4.563 4.350 -0.002 0.000 0.323 289 T C 0.384 175.094 174.700 0.017 0.000 1.091 289 T CA -0.051 62.071 62.100 0.038 0.000 0.960 289 T CB 0.552 69.439 68.868 0.032 0.000 1.024 289 T HN 0.770 nan 8.240 nan 0.000 0.509 290 T N 1.987 116.543 114.554 0.003 0.000 2.771 290 T HA 0.624 4.973 4.350 -0.002 0.000 0.291 290 T C -0.125 174.546 174.700 -0.049 0.000 0.954 290 T CA -0.730 61.361 62.100 -0.014 0.000 1.045 290 T CB 0.408 69.267 68.868 -0.016 0.000 0.917 290 T HN 0.563 nan 8.240 nan 0.000 0.484 291 A N 6.535 129.316 122.820 -0.065 0.000 2.291 291 A HA 0.678 4.997 4.320 -0.002 0.000 0.311 291 A C -0.239 177.200 177.584 -0.242 0.000 1.224 291 A CA -0.874 51.058 52.037 -0.174 0.000 0.821 291 A CB 0.836 19.746 19.000 -0.149 0.000 1.172 291 A HN 0.958 nan 8.150 nan 0.000 0.494 292 M N 2.944 122.345 119.600 -0.332 0.000 2.336 292 M HA 0.662 5.141 4.480 -0.002 0.000 0.342 292 M C -1.898 174.123 176.300 -0.466 0.000 1.128 292 M CA -0.507 54.644 55.300 -0.248 0.000 1.016 292 M CB 0.857 33.373 32.600 -0.138 0.000 1.665 292 M HN 0.605 nan 8.290 nan 0.000 0.445 293 F N 4.133 124.067 119.950 -0.027 0.000 2.411 293 F HA 0.530 5.056 4.527 -0.000 0.000 0.352 293 F C -0.057 175.722 175.800 -0.035 0.000 1.123 293 F CA -0.503 57.480 58.000 -0.029 0.000 1.044 293 F CB 1.251 40.244 39.000 -0.013 0.000 1.135 293 F HN 0.423 nan 8.300 nan 0.000 0.461 294 K N 2.637 123.080 120.400 0.072 0.000 2.464 294 K HA 0.345 4.664 4.320 -0.002 0.000 0.253 294 K C -0.727 175.870 176.600 -0.004 0.000 0.933 294 K CA -0.911 55.379 56.287 0.004 0.000 0.801 294 K CB 1.411 33.864 32.500 -0.079 0.000 1.271 294 K HN 0.536 nan 8.250 nan 0.000 0.430 295 N N 2.045 120.763 118.700 0.030 0.000 2.416 295 N HA 0.030 4.769 4.740 -0.002 0.000 0.246 295 N C 0.194 175.721 175.510 0.029 0.000 1.260 295 N CA 0.481 53.578 53.050 0.078 0.000 0.897 295 N CB 0.222 38.760 38.487 0.085 0.000 1.110 295 N HN 0.299 nan 8.380 nan 0.000 0.439 296 F N 0.777 120.740 119.950 0.020 0.000 2.228 296 F HA -0.008 4.517 4.527 -0.003 0.000 0.280 296 F C 1.323 177.128 175.800 0.009 0.000 1.235 296 F CA 0.563 58.570 58.000 0.013 0.000 1.235 296 F CB 0.150 39.157 39.000 0.012 0.000 1.506 296 F HN 0.522 nan 8.300 nan 0.000 0.502 297 D N 0.000 120.560 120.400 0.266 0.000 6.856 297 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 297 D CA 0.000 54.078 54.000 0.129 0.000 0.868 297 D CB 0.000 40.854 40.800 0.090 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683