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 2qre_1_B DATA FIRST_RESID 207 DATA SEQUENCE QYSTEIPAFL TSXXLQELKL PKPPSLPPHL EKCILNSNTX XXXDQSVLPN DATA SEQUENCE PNHVLLNHLA AANTQLGVLA LSATTRYHRK YVTTAMFKNF D 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 175.841 176.000 -0.265 0.000 1.003 207 Q CA 0.000 55.661 55.803 -0.236 0.000 1.022 207 Q CB 0.000 28.541 28.738 -0.328 0.000 1.108 208 Y N 1.660 121.963 120.300 0.006 0.000 2.320 208 Y HA 0.617 5.168 4.550 0.002 0.000 0.334 208 Y C 0.296 176.202 175.900 0.009 0.000 1.055 208 Y CA -0.518 57.587 58.100 0.007 0.000 1.143 208 Y CB 2.007 40.469 38.460 0.004 0.000 1.193 208 Y HN 0.057 nan 8.280 nan 0.000 0.477 209 S N 1.007 116.807 115.700 0.167 0.000 2.537 209 S HA 0.238 4.708 4.470 -0.000 0.000 0.301 209 S C 0.656 175.308 174.600 0.087 0.000 1.092 209 S CA -0.436 57.825 58.200 0.100 0.000 1.048 209 S CB 1.560 64.804 63.200 0.073 0.000 1.053 209 S HN 0.805 nan 8.310 nan 0.000 0.501 210 T N 2.037 116.627 114.554 0.060 0.000 3.014 210 T HA 0.230 4.579 4.350 -0.000 0.000 0.250 210 T C 0.038 174.757 174.700 0.032 0.000 1.060 210 T CA 0.229 62.353 62.100 0.040 0.000 1.040 210 T CB -0.121 68.764 68.868 0.028 0.000 0.971 210 T HN 0.547 nan 8.240 nan 0.000 0.497 211 E N 2.107 122.328 120.200 0.034 0.000 2.313 211 E HA 0.148 4.498 4.350 -0.000 0.000 0.276 211 E C -0.058 176.560 176.600 0.030 0.000 1.031 211 E CA -0.421 55.995 56.400 0.028 0.000 0.857 211 E CB 0.962 30.678 29.700 0.028 0.000 1.040 211 E HN 0.299 nan 8.360 nan 0.000 0.408 212 I N 4.666 125.246 120.570 0.017 0.000 2.598 212 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 212 I C -1.977 174.145 176.117 0.007 0.000 1.140 212 I CA -1.340 59.964 61.300 0.006 0.000 1.420 212 I CB 0.198 38.190 38.000 -0.013 0.000 1.387 212 I HN 0.182 nan 8.210 nan 0.000 0.553 213 P HA 0.131 nan 4.420 nan 0.000 0.265 213 P C 0.264 177.548 177.300 -0.027 0.000 1.193 213 P CA -0.150 62.986 63.100 0.060 0.000 0.765 213 P CB 0.710 32.500 31.700 0.150 0.000 0.823 214 A N 4.003 126.869 122.820 0.075 0.000 1.841 214 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 214 A C 1.797 179.382 177.584 0.002 0.000 1.195 214 A CA 1.519 53.581 52.037 0.041 0.000 0.611 214 A CB -1.641 17.410 19.000 0.086 0.000 0.835 214 A HN 0.672 nan 8.150 nan 0.000 0.443 215 F N 0.650 120.603 119.950 0.005 0.000 2.176 215 F HA -0.259 4.268 4.527 -0.001 0.000 0.301 215 F C 1.566 177.369 175.800 0.004 0.000 1.071 215 F CA 1.603 59.606 58.000 0.004 0.000 1.289 215 F CB -1.232 37.770 39.000 0.004 0.000 1.028 215 F HN 0.125 nan 8.300 nan 0.000 0.494 216 L N 0.529 121.236 121.223 -0.861 0.000 2.012 216 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 216 L C 2.624 179.350 176.870 -0.241 0.000 1.073 216 L CA 2.182 56.661 54.840 -0.600 0.000 0.748 216 L CB -1.475 40.210 42.059 -0.624 0.000 0.891 216 L HN 0.289 nan 8.230 nan 0.000 0.431 217 T N -1.751 112.696 114.554 -0.178 0.000 2.580 217 T HA -0.175 4.174 4.350 -0.000 0.000 0.265 217 T C 1.062 175.731 174.700 -0.051 0.000 1.063 217 T CA 1.642 63.688 62.100 -0.090 0.000 1.170 217 T CB -0.194 68.638 68.868 -0.061 0.000 0.863 217 T HN 0.323 nan 8.240 nan 0.000 0.418 222 Q N 1.804 121.613 119.800 0.015 0.000 2.963 222 Q HA 0.164 4.504 4.340 -0.000 0.000 0.262 222 Q C 0.534 176.555 176.000 0.034 0.000 1.318 222 Q CA -0.063 55.754 55.803 0.023 0.000 1.089 222 Q CB 0.987 29.735 28.738 0.017 0.000 1.424 222 Q HN 0.184 nan 8.270 nan 0.000 0.560 223 E N 0.383 120.615 120.200 0.052 0.000 2.007 223 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 223 E C 0.041 176.675 176.600 0.056 0.000 0.999 223 E CA 1.060 57.498 56.400 0.064 0.000 0.811 223 E CB 0.301 30.069 29.700 0.113 0.000 0.762 223 E HN 0.283 nan 8.360 nan 0.000 0.450 224 L N 0.512 121.773 121.223 0.063 0.000 2.301 224 L HA 0.231 4.571 4.340 -0.000 0.000 0.264 224 L C -0.770 176.125 176.870 0.042 0.000 1.016 224 L CA -0.598 54.267 54.840 0.041 0.000 0.821 224 L CB 1.579 43.656 42.059 0.030 0.000 1.346 224 L HN -0.252 nan 8.230 nan 0.000 0.429 225 K N 3.917 124.334 120.400 0.029 0.000 2.095 225 K HA 0.230 4.550 4.320 -0.000 0.000 0.258 225 K C -0.569 176.049 176.600 0.030 0.000 1.120 225 K CA 0.108 56.412 56.287 0.027 0.000 1.026 225 K CB -0.864 31.647 32.500 0.019 0.000 1.256 225 K HN 0.510 nan 8.250 nan 0.000 0.360 226 L N 4.218 125.468 121.223 0.045 0.000 2.483 226 L HA 0.038 4.378 4.340 -0.000 0.000 0.276 226 L C -1.175 175.719 176.870 0.040 0.000 1.213 226 L CA -1.373 53.499 54.840 0.054 0.000 0.843 226 L CB -0.250 41.864 42.059 0.091 0.000 1.107 226 L HN 0.324 nan 8.230 nan 0.000 0.487 227 P HA 0.109 nan 4.420 nan 0.000 0.271 227 P C -0.951 176.367 177.300 0.031 0.000 1.220 227 P CA -0.253 62.861 63.100 0.024 0.000 0.768 227 P CB 0.574 32.282 31.700 0.014 0.000 0.848 228 K N 3.884 124.299 120.400 0.025 0.000 2.326 228 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 228 K C -1.519 175.097 176.600 0.027 0.000 1.018 228 K CA -1.083 55.219 56.287 0.026 0.000 0.962 228 K CB -0.273 32.240 32.500 0.021 0.000 0.953 228 K HN 0.474 nan 8.250 nan 0.000 0.475 229 P HA 0.181 nan 4.420 nan 0.000 0.274 229 P C -2.482 174.834 177.300 0.027 0.000 1.237 229 P CA -1.110 62.008 63.100 0.030 0.000 0.793 229 P CB -0.305 31.414 31.700 0.033 0.000 0.977 230 P HA 0.084 nan 4.420 nan 0.000 0.271 230 P C -0.156 177.160 177.300 0.027 0.000 1.218 230 P CA -0.201 62.916 63.100 0.029 0.000 0.780 230 P CB 0.326 32.046 31.700 0.035 0.000 0.901 231 S N 2.620 118.333 115.700 0.023 0.000 2.580 231 S HA 0.135 4.604 4.470 -0.000 0.000 0.274 231 S C 0.546 175.158 174.600 0.020 0.000 1.329 231 S CA -1.030 57.181 58.200 0.018 0.000 1.036 231 S CB 0.388 63.594 63.200 0.009 0.000 0.919 231 S HN 0.528 nan 8.310 nan 0.000 0.515 232 L N 3.730 124.963 121.223 0.015 0.000 2.628 232 L HA 0.180 4.519 4.340 -0.000 0.000 0.274 232 L C -1.878 174.985 176.870 -0.011 0.000 1.209 232 L CA -0.743 54.105 54.840 0.013 0.000 0.930 232 L CB -0.246 41.818 42.059 0.008 0.000 1.183 232 L HN 0.684 nan 8.230 nan 0.000 0.492 233 P HA 0.354 nan 4.420 nan 0.000 0.282 233 P C -2.384 174.755 177.300 -0.267 0.000 1.249 233 P CA -1.837 61.208 63.100 -0.092 0.000 0.806 233 P CB 0.283 32.037 31.700 0.089 0.000 0.984 234 P HA -0.177 nan 4.420 nan 0.000 0.222 234 P C 1.107 178.212 177.300 -0.325 0.000 1.142 234 P CA 1.423 64.294 63.100 -0.383 0.000 0.788 234 P CB -0.294 31.178 31.700 -0.380 0.000 0.767 235 H N -1.347 117.714 119.070 -0.014 0.000 2.428 235 H HA 0.090 4.646 4.556 -0.001 0.000 0.296 235 H C 1.509 176.819 175.328 -0.031 0.000 1.062 235 H CA 0.885 56.918 56.048 -0.026 0.000 1.350 235 H CB -0.512 29.229 29.762 -0.035 0.000 1.403 235 H HN 0.245 nan 8.280 nan 0.000 0.533 236 L N 0.799 122.053 121.223 0.052 0.000 2.700 236 L HA 0.110 4.450 4.340 -0.000 0.000 0.234 236 L C 2.093 178.972 176.870 0.015 0.000 1.156 236 L CA 0.036 54.898 54.840 0.037 0.000 0.946 236 L CB 0.314 42.408 42.059 0.059 0.000 1.216 236 L HN 0.149 nan 8.230 nan 0.000 0.493 237 E N 1.702 121.898 120.200 -0.008 0.000 2.122 237 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 237 E C 0.216 176.814 176.600 -0.003 0.000 0.977 237 E CA 0.564 56.956 56.400 -0.014 0.000 0.820 237 E CB 0.482 30.160 29.700 -0.037 0.000 0.770 237 E HN 0.366 nan 8.360 nan 0.000 0.462 238 K N 0.288 120.687 120.400 -0.001 0.000 2.450 238 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 238 K C -1.332 175.272 176.600 0.006 0.000 0.953 238 K CA -0.713 55.575 56.287 0.002 0.000 0.844 238 K CB 1.657 34.156 32.500 -0.002 0.000 1.103 238 K HN -0.059 nan 8.250 nan 0.000 0.429 239 C N 5.473 124.778 119.300 0.009 0.000 2.273 239 C HA 0.364 4.824 4.460 -0.000 0.000 0.328 239 C C 1.732 176.727 174.990 0.008 0.000 1.275 239 C CA -1.032 57.992 59.018 0.010 0.000 1.704 239 C CB -1.125 26.624 27.740 0.014 0.000 2.326 239 C HN 1.113 nan 8.230 nan 0.000 0.517 240 I N 3.441 124.014 120.570 0.006 0.000 2.700 240 I HA -0.078 4.091 4.170 -0.000 0.000 0.261 240 I C 1.501 177.623 176.117 0.009 0.000 1.219 240 I CA 1.481 62.783 61.300 0.003 0.000 1.463 240 I CB -0.375 37.623 38.000 -0.004 0.000 1.092 240 I HN 0.653 nan 8.210 nan 0.000 0.452 241 L N 1.487 122.717 121.223 0.013 0.000 2.622 241 L HA 0.007 4.347 4.340 -0.000 0.000 0.233 241 L C 0.513 177.396 176.870 0.022 0.000 1.156 241 L CA 0.411 55.262 54.840 0.019 0.000 0.866 241 L CB -0.744 41.326 42.059 0.018 0.000 0.980 241 L HN 0.384 nan 8.230 nan 0.000 0.448 242 N N 0.594 119.305 118.700 0.017 0.000 3.331 242 N HA 0.069 4.809 4.740 -0.000 0.000 0.303 242 N C -0.413 175.106 175.510 0.014 0.000 1.326 242 N CA 0.193 53.253 53.050 0.017 0.000 1.207 242 N CB 0.874 39.369 38.487 0.014 0.000 1.477 242 N HN -0.026 nan 8.380 nan 0.000 0.541 243 S N 0.710 116.419 115.700 0.016 0.000 2.626 243 S HA 0.224 4.694 4.470 -0.000 0.000 0.275 243 S C -0.767 173.841 174.600 0.014 0.000 1.175 243 S CA -0.720 57.487 58.200 0.012 0.000 0.982 243 S CB 0.665 63.870 63.200 0.008 0.000 1.093 243 S HN 0.206 nan 8.310 nan 0.000 0.472 244 N N 3.369 122.076 118.700 0.011 0.000 2.321 244 N HA 0.163 4.903 4.740 -0.000 0.000 0.242 244 N C 0.609 176.124 175.510 0.008 0.000 1.141 244 N CA 0.168 53.225 53.050 0.011 0.000 0.864 244 N CB 0.626 39.119 38.487 0.011 0.000 1.100 244 N HN 0.883 nan 8.380 nan 0.000 0.510 251 Q N 1.503 121.309 119.800 0.011 0.000 2.228 251 Q HA 0.208 4.548 4.340 -0.000 0.000 0.211 251 Q C 0.226 176.236 176.000 0.017 0.000 0.890 251 Q CA 0.222 56.033 55.803 0.013 0.000 0.953 251 Q CB 0.187 28.932 28.738 0.012 0.000 1.053 251 Q HN 0.211 nan 8.270 nan 0.000 0.471 252 S N -1.550 114.160 115.700 0.017 0.000 2.526 252 S HA 0.182 4.652 4.470 -0.000 0.000 0.220 252 S C 0.587 175.200 174.600 0.022 0.000 1.017 252 S CA -0.391 57.822 58.200 0.021 0.000 0.930 252 S CB 0.245 63.456 63.200 0.019 0.000 0.856 252 S HN 0.164 nan 8.310 nan 0.000 0.497 253 V N 3.342 123.267 119.914 0.019 0.000 2.529 253 V HA 0.269 4.389 4.120 -0.000 0.000 0.292 253 V C 0.004 176.107 176.094 0.016 0.000 1.028 253 V CA 0.195 62.507 62.300 0.019 0.000 1.074 253 V CB 0.404 32.236 31.823 0.015 0.000 0.958 253 V HN 0.445 nan 8.190 nan 0.000 0.481 254 L N 6.666 127.898 121.223 0.015 0.000 2.319 254 L HA 0.576 4.916 4.340 -0.000 0.000 0.267 254 L C -1.985 174.881 176.870 -0.006 0.000 1.011 254 L CA -2.008 52.836 54.840 0.007 0.000 0.818 254 L CB 2.050 44.115 42.059 0.011 0.000 1.316 254 L HN 0.447 nan 8.230 nan 0.000 0.432 255 P HA -0.001 nan 4.420 nan 0.000 0.266 255 P C -0.836 176.426 177.300 -0.062 0.000 1.193 255 P CA -0.249 62.833 63.100 -0.030 0.000 0.770 255 P CB 0.250 31.935 31.700 -0.025 0.000 0.836 256 N N 2.861 121.508 118.700 -0.089 0.000 2.292 256 N HA 0.039 4.779 4.740 -0.000 0.000 0.258 256 N C -2.062 173.329 175.510 -0.199 0.000 1.261 256 N CA -0.408 52.534 53.050 -0.180 0.000 0.845 256 N CB -0.799 37.586 38.487 -0.170 0.000 1.064 256 N HN 0.311 nan 8.380 nan 0.000 0.471 257 P HA 0.129 nan 4.420 nan 0.000 0.276 257 P C -0.095 177.105 177.300 -0.166 0.000 1.244 257 P CA -0.522 62.459 63.100 -0.197 0.000 0.801 257 P CB 0.569 32.165 31.700 -0.173 0.000 1.006 258 N N 0.483 119.145 118.700 -0.063 0.000 2.508 258 N HA -0.048 4.692 4.740 -0.000 0.000 0.264 258 N C 1.269 176.801 175.510 0.037 0.000 1.216 258 N CA 0.264 53.307 53.050 -0.012 0.000 0.943 258 N CB 0.179 38.664 38.487 -0.004 0.000 1.113 258 N HN 0.474 nan 8.380 nan 0.000 0.447 259 H N 1.892 120.944 119.070 -0.030 0.000 2.321 259 H HA -0.188 4.369 4.556 0.000 0.000 0.295 259 H C 1.715 177.047 175.328 0.007 0.000 1.102 259 H CA 3.047 59.105 56.048 0.017 0.000 1.266 259 H CB 0.297 30.055 29.762 -0.007 0.000 1.363 259 H HN 0.425 nan 8.280 nan 0.000 0.492 260 V N -1.805 118.175 119.914 0.111 0.000 2.878 260 V HA -0.023 4.097 4.120 -0.000 0.000 0.250 260 V C 2.287 178.305 176.094 -0.127 0.000 1.075 260 V CA 1.014 63.315 62.300 0.001 0.000 1.096 260 V CB -0.474 31.313 31.823 -0.060 0.000 0.724 260 V HN 0.307 nan 8.190 nan 0.000 0.467 261 L N -0.149 120.998 121.223 -0.128 0.000 2.156 261 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 261 L C 0.986 177.834 176.870 -0.036 0.000 1.095 261 L CA 0.171 54.884 54.840 -0.211 0.000 0.770 261 L CB -0.474 41.524 42.059 -0.101 0.000 0.914 261 L HN 0.261 nan 8.230 nan 0.000 0.439 262 L N 1.607 122.857 121.223 0.045 0.000 2.742 262 L HA -0.214 4.126 4.340 -0.000 0.000 0.297 262 L C 0.692 177.662 176.870 0.166 0.000 1.238 262 L CA 1.321 56.224 54.840 0.106 0.000 0.895 262 L CB -1.087 41.029 42.059 0.094 0.000 1.166 262 L HN 0.396 nan 8.230 nan 0.000 0.494 263 N N 0.640 119.428 118.700 0.146 0.000 2.815 263 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 263 N C -0.575 175.036 175.510 0.169 0.000 1.114 263 N CA 0.333 53.461 53.050 0.130 0.000 0.717 263 N CB -1.270 37.272 38.487 0.092 0.000 1.074 263 N HN 0.676 nan 8.380 nan 0.000 0.555 264 H N 0.148 119.228 119.070 0.015 0.000 2.529 264 H HA 0.309 4.865 4.556 -0.000 0.000 0.348 264 H C -0.338 174.992 175.328 0.004 0.000 1.079 264 H CA -1.077 54.979 56.048 0.013 0.000 1.198 264 H CB 1.678 31.453 29.762 0.022 0.000 1.521 264 H HN 0.036 nan 8.280 nan 0.000 0.514 265 L N 2.987 124.241 121.223 0.052 0.000 2.453 265 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 265 L C -0.366 176.523 176.870 0.032 0.000 1.182 265 L CA 0.171 55.021 54.840 0.017 0.000 0.858 265 L CB 0.070 42.117 42.059 -0.019 0.000 1.120 265 L HN 0.710 nan 8.230 nan 0.000 0.474 266 A N 4.477 127.300 122.820 0.005 0.000 2.401 266 A HA 0.969 5.289 4.320 -0.000 0.000 0.310 266 A C -0.943 176.620 177.584 -0.035 0.000 1.075 266 A CA -0.077 51.959 52.037 -0.002 0.000 0.746 266 A CB 1.452 20.453 19.000 0.002 0.000 1.277 266 A HN 1.260 nan 8.150 nan 0.000 0.425 267 A N 0.241 123.045 122.820 -0.027 0.000 2.498 267 A HA 0.985 5.305 4.320 -0.000 0.000 0.298 267 A C -0.417 177.155 177.584 -0.021 0.000 1.075 267 A CA -0.041 51.971 52.037 -0.041 0.000 0.714 267 A CB 1.588 20.572 19.000 -0.027 0.000 1.299 267 A HN 2.572 nan 8.150 nan 0.000 0.407 268 A N 1.386 124.193 122.820 -0.022 0.000 2.574 268 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 268 A C -1.171 176.439 177.584 0.044 0.000 1.062 268 A CA -0.854 51.193 52.037 0.017 0.000 0.686 268 A CB 0.933 19.952 19.000 0.030 0.000 1.285 268 A HN 0.785 nan 8.150 nan 0.000 0.403 269 N N 1.254 119.991 118.700 0.061 0.000 2.518 269 N HA 0.317 5.057 4.740 -0.000 0.000 0.266 269 N C 1.079 176.652 175.510 0.105 0.000 1.196 269 N CA 0.574 53.674 53.050 0.084 0.000 0.947 269 N CB 0.932 39.461 38.487 0.070 0.000 1.098 269 N HN 0.688 nan 8.380 nan 0.000 0.450 270 T N -2.184 112.446 114.554 0.127 0.000 2.990 270 T HA 0.057 4.407 4.350 -0.000 0.000 0.249 270 T C 0.323 175.077 174.700 0.091 0.000 1.039 270 T CA -0.142 62.039 62.100 0.136 0.000 1.036 270 T CB 0.103 69.082 68.868 0.184 0.000 0.994 270 T HN 0.445 nan 8.240 nan 0.000 0.489 271 Q N -0.297 119.553 119.800 0.083 0.000 2.460 271 Q HA -0.121 4.219 4.340 -0.000 0.000 0.248 271 Q C 0.606 176.640 176.000 0.056 0.000 0.847 271 Q CA 0.850 56.688 55.803 0.058 0.000 1.214 271 Q CB -2.290 26.473 28.738 0.041 0.000 1.523 271 Q HN 0.567 nan 8.270 nan 0.000 0.602 272 L N -2.554 118.717 121.223 0.080 0.000 3.217 272 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 272 L C 1.184 178.115 176.870 0.103 0.000 1.202 272 L CA 0.352 55.235 54.840 0.072 0.000 1.027 272 L CB 1.008 43.099 42.059 0.053 0.000 1.427 272 L HN 0.369 nan 8.230 nan 0.000 0.600 273 G N 1.234 110.124 108.800 0.150 0.000 2.132 273 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.228 273 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.228 273 G C -0.010 175.113 174.900 0.372 0.000 1.000 273 G CA 0.217 45.442 45.100 0.208 0.000 0.693 273 G HN 0.287 nan 8.290 nan 0.000 0.515 274 V N -2.677 117.424 119.914 0.311 0.000 3.074 274 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 274 V C 0.386 176.502 176.094 0.037 0.000 1.117 274 V CA -1.768 60.642 62.300 0.184 0.000 1.014 274 V CB 2.125 34.038 31.823 0.149 0.000 1.057 274 V HN 0.326 nan 8.190 nan 0.000 0.438 275 L N 2.586 123.653 121.223 -0.260 0.000 2.312 275 L HA 0.803 5.143 4.340 -0.000 0.000 0.281 275 L C 0.498 177.264 176.870 -0.173 0.000 1.070 275 L CA -0.358 54.309 54.840 -0.288 0.000 0.805 275 L CB 1.536 43.291 42.059 -0.506 0.000 1.174 275 L HN 0.980 nan 8.230 nan 0.000 0.434 276 A N 5.810 128.527 122.820 -0.171 0.000 2.273 276 A HA 0.791 5.110 4.320 -0.000 0.000 0.315 276 A C -0.743 176.657 177.584 -0.307 0.000 1.256 276 A CA -0.410 51.402 52.037 -0.376 0.000 0.851 276 A CB 0.352 19.171 19.000 -0.302 0.000 1.172 276 A HN 0.636 nan 8.150 nan 0.000 0.508 277 L N 2.445 123.463 121.223 -0.342 0.000 2.386 277 L HA 0.767 5.107 4.340 -0.000 0.000 0.271 277 L C 0.215 176.965 176.870 -0.200 0.000 0.993 277 L CA -0.524 54.187 54.840 -0.214 0.000 0.819 277 L CB 2.380 44.340 42.059 -0.165 0.000 1.294 277 L HN 0.791 nan 8.230 nan 0.000 0.414 278 S N 1.484 117.109 115.700 -0.125 0.000 2.588 278 S HA 0.962 5.432 4.470 -0.000 0.000 0.275 278 S C -1.050 173.529 174.600 -0.035 0.000 1.130 278 S CA -0.562 57.587 58.200 -0.086 0.000 0.855 278 S CB 2.477 65.629 63.200 -0.080 0.000 1.116 278 S HN 0.864 nan 8.310 nan 0.000 0.472 279 A N 1.242 124.054 122.820 -0.015 0.000 2.498 279 A HA 0.844 5.163 4.320 -0.000 0.000 0.298 279 A C -0.273 177.331 177.584 0.033 0.000 1.075 279 A CA -0.812 51.237 52.037 0.020 0.000 0.714 279 A CB 1.491 20.502 19.000 0.018 0.000 1.299 279 A HN 0.843 nan 8.150 nan 0.000 0.407 280 T N 1.086 115.676 114.554 0.061 0.000 2.907 280 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 280 T C -0.112 174.646 174.700 0.096 0.000 1.004 280 T CA -0.081 62.071 62.100 0.085 0.000 1.063 280 T CB 1.328 70.260 68.868 0.107 0.000 0.992 280 T HN 0.961 nan 8.240 nan 0.000 0.483 281 T N 1.327 115.942 114.554 0.101 0.000 2.942 281 T HA 0.433 4.782 4.350 -0.000 0.000 0.327 281 T C -0.819 173.891 174.700 0.017 0.000 1.360 281 T CA -0.828 61.309 62.100 0.062 0.000 1.055 281 T CB 1.382 70.272 68.868 0.038 0.000 1.261 281 T HN 0.587 nan 8.240 nan 0.000 0.485 282 R N 2.025 122.464 120.500 -0.101 0.000 2.641 282 R HA 0.445 4.785 4.340 -0.000 0.000 0.269 282 R C -1.439 174.819 176.300 -0.070 0.000 1.074 282 R CA -0.323 55.596 56.100 -0.301 0.000 1.133 282 R CB 0.463 30.515 30.300 -0.415 0.000 1.029 282 R HN 0.697 nan 8.270 nan 0.000 0.488 283 Y N 4.948 125.129 120.300 -0.197 0.000 2.301 283 Y HA 0.179 4.729 4.550 -0.001 0.000 0.325 283 Y C -0.224 175.707 175.900 0.051 0.000 1.103 283 Y CA -0.389 57.678 58.100 -0.055 0.000 1.182 283 Y CB 0.167 38.643 38.460 0.027 0.000 1.139 283 Y HN 0.932 nan 8.280 nan 0.000 0.443 284 H N 2.260 121.036 119.070 -0.490 0.000 1.452 284 H HA -0.310 4.245 4.556 -0.001 0.000 0.090 284 H C 0.513 175.711 175.328 -0.216 0.000 1.472 284 H CA 1.580 57.427 56.048 -0.336 0.000 1.901 284 H CB -0.173 29.386 29.762 -0.338 0.000 2.257 284 H HN 0.703 nan 8.280 nan 0.000 0.961 285 R N 2.341 122.858 120.500 0.029 0.000 2.320 285 R HA 0.125 4.464 4.340 -0.000 0.000 0.211 285 R C 0.341 176.656 176.300 0.025 0.000 0.931 285 R CA 0.300 56.394 56.100 -0.010 0.000 1.071 285 R CB 0.212 30.534 30.300 0.036 0.000 1.025 285 R HN 0.231 nan 8.270 nan 0.000 0.495 286 K N -0.154 120.271 120.400 0.042 0.000 2.238 286 K HA 0.339 4.658 4.320 -0.000 0.000 0.239 286 K C -1.182 175.455 176.600 0.062 0.000 0.987 286 K CA -0.727 55.649 56.287 0.148 0.000 0.857 286 K CB 1.485 34.087 32.500 0.171 0.000 1.154 286 K HN -0.203 nan 8.250 nan 0.000 0.439 287 Y N -0.000 120.349 120.300 0.082 0.000 2.352 287 Y HA 0.316 4.866 4.550 -0.000 0.000 0.339 287 Y C -0.377 175.555 175.900 0.054 0.000 0.992 287 Y CA -0.928 57.212 58.100 0.067 0.000 1.100 287 Y CB 1.731 40.216 38.460 0.041 0.000 1.192 287 Y HN 0.086 nan 8.280 nan 0.000 0.458 288 V N 3.602 123.612 119.914 0.159 0.000 2.304 288 V HA 0.279 4.398 4.120 -0.000 0.000 0.278 288 V C -0.301 175.839 176.094 0.077 0.000 1.018 288 V CA -0.788 61.562 62.300 0.084 0.000 0.814 288 V CB 0.971 32.807 31.823 0.022 0.000 1.021 288 V HN 0.826 nan 8.190 nan 0.000 0.440 289 T N 3.295 117.892 114.554 0.071 0.000 2.780 289 T HA 0.407 4.756 4.350 -0.000 0.000 0.294 289 T C 0.394 175.108 174.700 0.023 0.000 0.949 289 T CA -0.065 62.063 62.100 0.048 0.000 1.074 289 T CB 1.019 69.914 68.868 0.044 0.000 0.910 289 T HN 0.795 nan 8.240 nan 0.000 0.501 290 T N 0.864 115.422 114.554 0.006 0.000 2.815 290 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 290 T C -0.365 174.311 174.700 -0.040 0.000 1.000 290 T CA -0.865 61.230 62.100 -0.009 0.000 0.958 290 T CB 0.796 69.656 68.868 -0.014 0.000 0.944 290 T HN 0.656 nan 8.240 nan 0.000 0.442 291 A N 6.533 129.327 122.820 -0.043 0.000 2.289 291 A HA 0.729 5.048 4.320 -0.000 0.000 0.298 291 A C 0.184 177.641 177.584 -0.212 0.000 1.208 291 A CA -0.793 51.158 52.037 -0.143 0.000 0.845 291 A CB 0.469 19.407 19.000 -0.103 0.000 1.125 291 A HN 0.883 nan 8.150 nan 0.000 0.517 292 M N 2.858 122.241 119.600 -0.362 0.000 2.227 292 M HA 0.416 4.896 4.480 -0.000 0.000 0.335 292 M C -1.746 174.238 176.300 -0.528 0.000 1.053 292 M CA -0.009 55.116 55.300 -0.292 0.000 0.973 292 M CB 0.848 33.337 32.600 -0.185 0.000 1.623 292 M HN 0.660 nan 8.290 nan 0.000 0.434 293 F N 3.603 123.532 119.950 -0.035 0.000 2.411 293 F HA 0.526 5.051 4.527 -0.003 0.000 0.352 293 F C 0.222 175.992 175.800 -0.050 0.000 1.123 293 F CA -0.416 57.560 58.000 -0.040 0.000 1.044 293 F CB 1.159 40.145 39.000 -0.022 0.000 1.135 293 F HN 0.370 nan 8.300 nan 0.000 0.461 294 K N 2.868 123.291 120.400 0.038 0.000 2.546 294 K HA 0.303 4.623 4.320 -0.000 0.000 0.264 294 K C -1.034 175.512 176.600 -0.089 0.000 0.937 294 K CA -0.813 55.458 56.287 -0.027 0.000 0.833 294 K CB 1.789 34.243 32.500 -0.077 0.000 1.378 294 K HN 0.549 nan 8.250 nan 0.000 0.432 295 N N 1.662 120.340 118.700 -0.037 0.000 2.354 295 N HA 0.117 4.857 4.740 -0.000 0.000 0.246 295 N C 0.747 176.213 175.510 -0.074 0.000 1.285 295 N CA 0.308 53.362 53.050 0.007 0.000 0.925 295 N CB 0.261 38.789 38.487 0.068 0.000 1.174 295 N HN 0.390 nan 8.380 nan 0.000 0.478 296 F N -0.053 119.908 119.950 0.017 0.000 2.243 296 F HA 0.024 4.551 4.527 -0.000 0.000 0.287 296 F C 1.328 177.132 175.800 0.007 0.000 1.067 296 F CA 0.284 58.290 58.000 0.011 0.000 1.304 296 F CB -0.204 38.803 39.000 0.010 0.000 1.087 296 F HN 0.391 nan 8.300 nan 0.000 0.513 297 D N 0.000 120.531 120.400 0.218 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.076 54.000 0.127 0.000 0.868 297 D CB 0.000 40.845 40.800 0.075 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683