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 2qrc_1_B DATA FIRST_RESID 207 DATA SEQUENCE QYSTEIPAFL TSNTLQELKL PKPPSLPPHL EKCILNSNTA YKEDQSVLPN 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 0.000 175.845 176.000 -0.258 0.000 1.003 207 Q CA 0.000 55.674 55.803 -0.214 0.000 1.022 207 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 208 Y N 1.006 121.311 120.300 0.008 0.000 2.260 208 Y HA 0.531 5.083 4.550 0.003 0.000 0.339 208 Y C 1.093 176.998 175.900 0.008 0.000 1.317 208 Y CA 0.213 58.317 58.100 0.007 0.000 1.514 208 Y CB 1.345 39.808 38.460 0.004 0.000 1.382 208 Y HN 0.533 nan 8.280 nan 0.000 0.581 209 S N -1.246 114.579 115.700 0.208 0.000 2.552 209 S HA 0.181 4.651 4.470 -0.000 0.000 0.272 209 S C -0.086 174.562 174.600 0.080 0.000 1.150 209 S CA -0.151 58.113 58.200 0.107 0.000 0.849 209 S CB 1.459 64.703 63.200 0.073 0.000 1.113 209 S HN 0.726 nan 8.310 nan 0.000 0.458 210 T N 1.044 115.627 114.554 0.049 0.000 3.014 210 T HA 0.337 4.687 4.350 -0.000 0.000 0.250 210 T C -0.276 174.435 174.700 0.018 0.000 1.060 210 T CA 0.380 62.497 62.100 0.028 0.000 1.040 210 T CB -0.154 68.726 68.868 0.019 0.000 0.971 210 T HN 0.522 nan 8.240 nan 0.000 0.497 211 E N 1.944 122.156 120.200 0.020 0.000 2.195 211 E HA 0.357 4.707 4.350 -0.000 0.000 0.271 211 E C -0.236 176.363 176.600 -0.001 0.000 0.923 211 E CA -0.994 55.411 56.400 0.008 0.000 0.790 211 E CB 1.657 31.362 29.700 0.009 0.000 1.155 211 E HN 0.485 nan 8.360 nan 0.000 0.402 212 I N 0.487 121.045 120.570 -0.019 0.000 2.828 212 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 212 I C -2.008 174.068 176.117 -0.069 0.000 1.206 212 I CA -1.273 59.998 61.300 -0.049 0.000 1.420 212 I CB -0.980 36.983 38.000 -0.061 0.000 1.368 212 I HN 0.066 nan 8.210 nan 0.000 0.556 213 P HA 0.102 nan 4.420 nan 0.000 0.264 213 P C 0.601 177.783 177.300 -0.197 0.000 1.193 213 P CA 0.028 63.066 63.100 -0.104 0.000 0.763 213 P CB 1.076 32.691 31.700 -0.142 0.000 0.810 214 A N 3.949 126.744 122.820 -0.041 0.000 1.902 214 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 214 A C 1.764 179.318 177.584 -0.051 0.000 1.181 214 A CA 1.670 53.693 52.037 -0.024 0.000 0.623 214 A CB -1.577 17.453 19.000 0.050 0.000 0.818 214 A HN 0.698 nan 8.150 nan 0.000 0.443 215 F N -0.096 119.856 119.950 0.003 0.000 2.250 215 F HA 0.027 4.554 4.527 0.000 0.000 0.301 215 F C 0.893 176.695 175.800 0.003 0.000 1.077 215 F CA 0.632 58.633 58.000 0.003 0.000 1.348 215 F CB -0.831 38.171 39.000 0.002 0.000 1.040 215 F HN 0.022 nan 8.300 nan 0.000 0.509 216 L N 1.660 122.410 121.223 -0.787 0.000 2.930 216 L HA 0.185 4.525 4.340 -0.000 0.000 0.250 216 L C 0.041 176.783 176.870 -0.213 0.000 1.320 216 L CA 0.315 54.868 54.840 -0.478 0.000 1.163 216 L CB -1.087 40.619 42.059 -0.589 0.000 1.542 216 L HN 0.331 nan 8.230 nan 0.000 0.428 217 T N -5.536 108.951 114.554 -0.112 0.000 3.515 217 T HA 0.016 4.366 4.350 -0.000 0.000 0.306 217 T C 1.459 176.153 174.700 -0.010 0.000 0.881 217 T CA -0.114 61.954 62.100 -0.053 0.000 0.930 217 T CB 0.389 69.224 68.868 -0.054 0.000 1.206 217 T HN 0.103 nan 8.240 nan 0.000 0.662 218 S N 3.207 118.918 115.700 0.018 0.000 2.427 218 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 218 S C 0.768 175.383 174.600 0.025 0.000 1.045 218 S CA 1.906 60.131 58.200 0.040 0.000 1.154 218 S CB -0.193 63.050 63.200 0.072 0.000 1.093 218 S HN 0.887 nan 8.310 nan 0.000 0.422 219 N N -2.021 116.692 118.700 0.023 0.000 4.091 219 N HA 0.149 4.889 4.740 -0.000 0.000 0.196 219 N C -1.186 174.334 175.510 0.017 0.000 1.048 219 N CA -0.200 52.860 53.050 0.018 0.000 1.120 219 N CB 0.763 39.251 38.487 0.002 0.000 1.637 219 N HN 0.185 nan 8.380 nan 0.000 0.727 220 T N -0.204 114.362 114.554 0.020 0.000 3.328 220 T HA 0.079 4.429 4.350 -0.000 0.000 0.297 220 T C 1.082 175.804 174.700 0.036 0.000 0.882 220 T CA -0.321 61.798 62.100 0.032 0.000 0.906 220 T CB 0.312 69.189 68.868 0.016 0.000 1.210 220 T HN 0.391 nan 8.240 nan 0.000 0.631 221 L N 1.847 123.085 121.223 0.025 0.000 2.079 221 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 221 L C 2.340 179.227 176.870 0.028 0.000 1.081 221 L CA 2.266 57.120 54.840 0.023 0.000 0.752 221 L CB -0.503 41.566 42.059 0.016 0.000 0.896 221 L HN 0.301 nan 8.230 nan 0.000 0.433 222 Q N 1.002 120.820 119.800 0.029 0.000 2.291 222 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 222 Q C 0.140 176.152 176.000 0.021 0.000 0.970 222 Q CA 1.211 57.028 55.803 0.022 0.000 0.876 222 Q CB 0.105 28.857 28.738 0.023 0.000 0.935 222 Q HN 0.564 nan 8.270 nan 0.000 0.455 223 E N -1.502 118.714 120.200 0.026 0.000 2.404 223 E HA 0.302 4.652 4.350 -0.000 0.000 0.298 223 E C -0.472 176.149 176.600 0.035 0.000 0.908 223 E CA -0.186 56.236 56.400 0.036 0.000 0.808 223 E CB 0.040 29.771 29.700 0.052 0.000 1.380 223 E HN 0.047 nan 8.360 nan 0.000 0.392 224 L N 3.892 125.126 121.223 0.018 0.000 3.832 224 L HA -0.429 3.911 4.340 -0.000 0.000 0.359 224 L C 0.395 177.266 176.870 0.001 0.000 2.750 224 L CA 2.655 57.493 54.840 -0.002 0.000 2.342 224 L CB -1.147 40.897 42.059 -0.026 0.000 2.206 224 L HN 0.942 nan 8.230 nan 0.000 0.725 225 K N -1.110 119.298 120.400 0.014 0.000 3.235 225 K HA -0.159 4.161 4.320 -0.000 0.000 0.273 225 K C 0.080 176.686 176.600 0.010 0.000 1.183 225 K CA 0.663 56.958 56.287 0.012 0.000 0.807 225 K CB -2.434 30.070 32.500 0.008 0.000 1.297 225 K HN 0.387 nan 8.250 nan 0.000 0.508 226 L N 1.349 122.583 121.223 0.018 0.000 2.456 226 L HA 0.096 4.436 4.340 -0.000 0.000 0.266 226 L C -0.656 176.222 176.870 0.013 0.000 1.258 226 L CA -0.598 54.249 54.840 0.012 0.000 0.823 226 L CB -0.541 41.541 42.059 0.039 0.000 1.100 226 L HN 0.156 nan 8.230 nan 0.000 0.531 227 P HA 0.140 nan 4.420 nan 0.000 0.272 227 P C -1.046 176.265 177.300 0.018 0.000 1.230 227 P CA -0.442 62.663 63.100 0.008 0.000 0.788 227 P CB 0.571 32.273 31.700 0.003 0.000 0.949 228 K N 1.365 121.773 120.400 0.014 0.000 2.138 228 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 228 K C -1.597 175.013 176.600 0.017 0.000 1.015 228 K CA -1.206 55.091 56.287 0.016 0.000 0.917 228 K CB -0.285 32.221 32.500 0.012 0.000 1.021 228 K HN 0.511 nan 8.250 nan 0.000 0.485 229 P HA 0.256 nan 4.420 nan 0.000 0.278 229 P C -2.522 174.786 177.300 0.013 0.000 1.266 229 P CA -1.117 61.994 63.100 0.018 0.000 0.807 229 P CB -0.400 31.311 31.700 0.019 0.000 1.094 230 P HA 0.096 nan 4.420 nan 0.000 0.274 230 P C -0.017 177.286 177.300 0.005 0.000 1.237 230 P CA -0.228 62.877 63.100 0.010 0.000 0.793 230 P CB 0.296 32.004 31.700 0.013 0.000 0.977 231 S N 1.766 117.467 115.700 0.002 0.000 2.593 231 S HA 0.104 4.574 4.470 -0.000 0.000 0.269 231 S C 0.522 175.113 174.600 -0.014 0.000 1.334 231 S CA -0.948 57.249 58.200 -0.004 0.000 1.015 231 S CB 0.191 63.389 63.200 -0.003 0.000 0.912 231 S HN 0.532 nan 8.310 nan 0.000 0.541 232 L N 3.322 124.531 121.223 -0.024 0.000 2.615 232 L HA 0.237 4.577 4.340 -0.000 0.000 0.271 232 L C -1.829 175.001 176.870 -0.067 0.000 1.183 232 L CA -1.104 53.707 54.840 -0.048 0.000 0.933 232 L CB -0.143 41.890 42.059 -0.044 0.000 1.199 232 L HN 0.680 nan 8.230 nan 0.000 0.487 233 P HA 0.261 nan 4.420 nan 0.000 0.275 233 P C -2.307 174.890 177.300 -0.172 0.000 1.228 233 P CA -1.504 61.522 63.100 -0.123 0.000 0.786 233 P CB 0.095 31.696 31.700 -0.166 0.000 0.927 234 P HA -0.191 nan 4.420 nan 0.000 0.218 234 P C 1.386 178.677 177.300 -0.015 0.000 1.146 234 P CA 1.488 64.578 63.100 -0.017 0.000 0.813 234 P CB -0.451 31.272 31.700 0.037 0.000 0.778 235 H N -1.252 117.800 119.070 -0.030 0.000 2.524 235 H HA 0.079 4.635 4.556 -0.000 0.000 0.282 235 H C 1.299 176.594 175.328 -0.055 0.000 1.016 235 H CA 0.639 56.660 56.048 -0.045 0.000 1.270 235 H CB -0.958 28.770 29.762 -0.057 0.000 1.394 235 H HN 0.205 nan 8.280 nan 0.000 0.568 236 L N 0.953 122.007 121.223 -0.281 0.000 2.629 236 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 236 L C 2.138 178.957 176.870 -0.085 0.000 1.151 236 L CA 0.145 54.885 54.840 -0.168 0.000 0.924 236 L CB 0.075 42.019 42.059 -0.192 0.000 1.137 236 L HN 0.219 nan 8.230 nan 0.000 0.457 237 E N 1.734 121.894 120.200 -0.066 0.000 2.299 237 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 237 E C 0.351 176.939 176.600 -0.020 0.000 0.998 237 E CA 0.359 56.738 56.400 -0.036 0.000 0.851 237 E CB 0.493 30.177 29.700 -0.027 0.000 0.795 237 E HN 0.393 nan 8.360 nan 0.000 0.492 238 K N -0.213 120.178 120.400 -0.016 0.000 2.397 238 K HA 0.430 4.750 4.320 -0.000 0.000 0.253 238 K C -1.453 175.142 176.600 -0.009 0.000 0.932 238 K CA -0.937 55.345 56.287 -0.007 0.000 0.795 238 K CB 1.722 34.221 32.500 -0.001 0.000 1.159 238 K HN -0.035 nan 8.250 nan 0.000 0.424 239 C N 5.170 124.466 119.300 -0.007 0.000 2.340 239 C HA 0.422 4.882 4.460 -0.000 0.000 0.323 239 C C 1.602 176.589 174.990 -0.006 0.000 1.260 239 C CA -0.976 58.038 59.018 -0.007 0.000 1.464 239 C CB -0.765 26.972 27.740 -0.005 0.000 2.156 239 C HN 1.096 nan 8.230 nan 0.000 0.476 240 I N 3.509 124.073 120.570 -0.009 0.000 2.850 240 I HA -0.080 4.090 4.170 -0.000 0.000 0.266 240 I C 1.623 177.739 176.117 -0.002 0.000 1.257 240 I CA 1.355 62.649 61.300 -0.009 0.000 1.465 240 I CB -0.366 37.623 38.000 -0.020 0.000 1.091 240 I HN 0.689 nan 8.210 nan 0.000 0.467 241 L N 1.499 122.722 121.223 0.000 0.000 2.191 241 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 241 L C 1.494 178.371 176.870 0.011 0.000 1.103 241 L CA 1.092 55.935 54.840 0.006 0.000 0.769 241 L CB -0.705 41.355 42.059 0.001 0.000 0.908 241 L HN 0.419 nan 8.230 nan 0.000 0.438 242 N N -0.171 118.533 118.700 0.007 0.000 2.551 242 N HA -0.064 4.676 4.740 -0.000 0.000 0.199 242 N C 0.311 175.827 175.510 0.009 0.000 1.277 242 N CA 0.285 53.341 53.050 0.010 0.000 0.870 242 N CB 0.114 38.605 38.487 0.007 0.000 1.028 242 N HN 0.018 nan 8.380 nan 0.000 0.452 243 S N 0.631 116.336 115.700 0.009 0.000 2.594 243 S HA 0.303 4.773 4.470 -0.000 0.000 0.322 243 S C -0.249 174.358 174.600 0.012 0.000 1.085 243 S CA -0.732 57.473 58.200 0.008 0.000 1.116 243 S CB 0.243 63.446 63.200 0.004 0.000 0.979 243 S HN 0.093 nan 8.310 nan 0.000 0.465 244 N N 2.882 121.589 118.700 0.012 0.000 2.541 244 N HA 0.137 4.877 4.740 -0.000 0.000 0.297 244 N C 1.177 176.694 175.510 0.011 0.000 1.503 244 N CA -0.012 53.046 53.050 0.014 0.000 0.919 244 N CB 0.357 38.853 38.487 0.016 0.000 1.305 244 N HN 0.654 nan 8.380 nan 0.000 0.501 245 T N -3.534 111.026 114.554 0.010 0.000 3.026 245 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 245 T C 1.426 176.132 174.700 0.010 0.000 1.149 245 T CA 1.085 63.191 62.100 0.009 0.000 1.088 245 T CB -0.064 68.808 68.868 0.008 0.000 0.857 245 T HN 0.240 nan 8.240 nan 0.000 0.551 246 A N -0.356 122.471 122.820 0.011 0.000 2.252 246 A HA 0.469 4.788 4.320 -0.000 0.000 0.213 246 A C 1.643 179.234 177.584 0.011 0.000 1.188 246 A CA 0.154 52.198 52.037 0.012 0.000 0.863 246 A CB -0.644 18.365 19.000 0.014 0.000 0.893 246 A HN 0.801 nan 8.150 nan 0.000 0.495 247 Y N 0.354 120.660 120.300 0.010 0.000 3.028 247 Y HA 0.536 5.086 4.550 -0.000 0.000 0.381 247 Y C 0.793 176.698 175.900 0.008 0.000 1.139 247 Y CA 0.541 58.646 58.100 0.009 0.000 2.013 247 Y CB -0.849 37.617 38.460 0.009 0.000 2.146 247 Y HN 0.280 nan 8.280 nan 0.000 0.412 248 K N 1.672 122.077 120.400 0.008 0.000 3.307 248 K HA 0.182 4.502 4.320 -0.000 0.000 0.188 248 K C -0.714 175.890 176.600 0.007 0.000 1.063 248 K CA 0.420 56.711 56.287 0.007 0.000 0.949 248 K CB -0.131 32.373 32.500 0.007 0.000 0.707 248 K HN 0.683 nan 8.250 nan 0.000 0.441 249 E N 0.679 120.883 120.200 0.007 0.000 2.923 249 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 249 E C -1.284 175.320 176.600 0.008 0.000 1.157 249 E CA -0.722 55.682 56.400 0.007 0.000 0.795 249 E CB 0.880 30.584 29.700 0.005 0.000 1.454 249 E HN 0.080 nan 8.360 nan 0.000 0.386 250 D N 3.272 123.678 120.400 0.009 0.000 2.319 250 D HA -0.028 4.612 4.640 -0.000 0.000 0.237 250 D C 0.622 176.929 176.300 0.013 0.000 1.353 250 D CA -0.306 53.700 54.000 0.011 0.000 0.992 250 D CB 1.316 42.123 40.800 0.012 0.000 1.368 250 D HN 0.525 nan 8.370 nan 0.000 0.564 251 Q N 1.353 121.160 119.800 0.012 0.000 2.541 251 Q HA -0.060 4.280 4.340 -0.000 0.000 0.215 251 Q C 0.634 176.645 176.000 0.018 0.000 0.977 251 Q CA 1.005 56.817 55.803 0.015 0.000 0.934 251 Q CB 0.050 28.796 28.738 0.013 0.000 0.988 251 Q HN 0.247 nan 8.270 nan 0.000 0.521 252 S N -0.649 115.062 115.700 0.018 0.000 2.478 252 S HA 0.114 4.584 4.470 -0.000 0.000 0.222 252 S C 0.820 175.434 174.600 0.025 0.000 1.008 252 S CA -0.286 57.927 58.200 0.022 0.000 0.928 252 S CB -0.025 63.186 63.200 0.020 0.000 0.781 252 S HN 0.166 nan 8.310 nan 0.000 0.518 253 V N 3.006 122.933 119.914 0.023 0.000 2.599 253 V HA 0.222 4.342 4.120 -0.000 0.000 0.300 253 V C 0.106 176.214 176.094 0.023 0.000 1.034 253 V CA 0.277 62.592 62.300 0.026 0.000 1.115 253 V CB 0.375 32.212 31.823 0.023 0.000 0.934 253 V HN 0.441 nan 8.190 nan 0.000 0.485 254 L N 6.832 128.070 121.223 0.026 0.000 2.303 254 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 254 L C -1.966 174.911 176.870 0.011 0.000 1.011 254 L CA -1.890 52.960 54.840 0.017 0.000 0.818 254 L CB 2.084 44.153 42.059 0.016 0.000 1.326 254 L HN 0.465 nan 8.230 nan 0.000 0.435 255 P HA 0.092 nan 4.420 nan 0.000 0.272 255 P C -1.069 176.209 177.300 -0.037 0.000 1.240 255 P CA -0.573 62.521 63.100 -0.010 0.000 0.791 255 P CB 0.316 32.008 31.700 -0.013 0.000 0.978 256 N N 1.549 120.220 118.700 -0.048 0.000 2.356 256 N HA 0.057 4.797 4.740 -0.000 0.000 0.252 256 N C -1.784 173.603 175.510 -0.205 0.000 1.241 256 N CA -0.249 52.720 53.050 -0.136 0.000 0.861 256 N CB -0.857 37.584 38.487 -0.076 0.000 1.075 256 N HN 0.352 nan 8.380 nan 0.000 0.461 257 P HA 0.173 nan 4.420 nan 0.000 0.297 257 P C -0.425 176.764 177.300 -0.185 0.000 1.303 257 P CA -0.457 62.466 63.100 -0.295 0.000 0.753 257 P CB 0.488 31.955 31.700 -0.389 0.000 1.281 258 N N -1.186 117.470 118.700 -0.072 0.000 2.442 258 N HA 0.108 4.848 4.740 -0.000 0.000 0.274 258 N C 0.104 175.688 175.510 0.122 0.000 1.002 258 N CA -0.371 52.722 53.050 0.072 0.000 0.910 258 N CB 0.115 38.594 38.487 -0.012 0.000 1.244 258 N HN 0.338 nan 8.380 nan 0.000 0.492 259 H N 1.911 120.927 119.070 -0.090 0.000 2.573 259 H HA 0.031 4.587 4.556 0.001 0.000 0.279 259 H C 1.124 176.441 175.328 -0.018 0.000 1.066 259 H CA 0.277 56.309 56.048 -0.026 0.000 1.179 259 H CB 0.190 29.963 29.762 0.019 0.000 1.303 259 H HN 0.404 nan 8.280 nan 0.000 0.626 260 V N -1.405 118.540 119.914 0.051 0.000 3.174 260 V HA -0.028 4.092 4.120 -0.000 0.000 0.254 260 V C 1.580 177.670 176.094 -0.006 0.000 1.120 260 V CA 0.631 62.926 62.300 -0.007 0.000 1.114 260 V CB -0.035 31.694 31.823 -0.157 0.000 0.756 260 V HN 0.362 nan 8.190 nan 0.000 0.467 261 L N -0.264 120.944 121.223 -0.026 0.000 2.858 261 L HA 0.352 4.692 4.340 -0.000 0.000 0.251 261 L C 0.177 177.087 176.870 0.067 0.000 1.149 261 L CA -0.413 54.348 54.840 -0.132 0.000 0.955 261 L CB 0.477 42.450 42.059 -0.144 0.000 1.289 261 L HN 0.216 nan 8.230 nan 0.000 0.542 262 L N 1.634 122.920 121.223 0.105 0.000 2.640 262 L HA -0.087 4.253 4.340 -0.000 0.000 0.280 262 L C 0.869 177.859 176.870 0.201 0.000 1.229 262 L CA 1.147 56.069 54.840 0.138 0.000 0.919 262 L CB -1.059 41.081 42.059 0.135 0.000 1.168 262 L HN 0.387 nan 8.230 nan 0.000 0.496 263 N N 0.296 119.090 118.700 0.155 0.000 2.948 263 N HA -0.191 4.549 4.740 -0.000 0.000 0.239 263 N C -0.244 175.327 175.510 0.101 0.000 0.954 263 N CA 0.433 53.550 53.050 0.112 0.000 0.941 263 N CB -0.988 37.544 38.487 0.075 0.000 1.101 263 N HN 0.687 nan 8.380 nan 0.000 0.579 264 H N 0.797 119.884 119.070 0.028 0.000 2.668 264 H HA 0.211 4.767 4.556 0.000 0.000 0.303 264 H C 0.212 175.544 175.328 0.007 0.000 1.074 264 H CA -0.697 55.364 56.048 0.022 0.000 1.406 264 H CB 1.008 30.788 29.762 0.030 0.000 1.442 264 H HN 0.098 nan 8.280 nan 0.000 0.482 265 L N 3.474 124.734 121.223 0.062 0.000 2.490 265 L HA 0.248 4.588 4.340 -0.000 0.000 0.274 265 L C -0.247 176.647 176.870 0.039 0.000 1.201 265 L CA 0.157 55.014 54.840 0.029 0.000 0.869 265 L CB 0.124 42.181 42.059 -0.003 0.000 1.123 265 L HN 0.687 nan 8.230 nan 0.000 0.484 266 A N 4.200 127.027 122.820 0.011 0.000 2.384 266 A HA 1.001 5.321 4.320 -0.000 0.000 0.312 266 A C -0.858 176.707 177.584 -0.031 0.000 1.113 266 A CA -0.113 51.923 52.037 -0.001 0.000 0.779 266 A CB 1.442 20.441 19.000 -0.003 0.000 1.307 266 A HN 1.295 nan 8.150 nan 0.000 0.436 267 A N -0.566 122.236 122.820 -0.030 0.000 2.532 267 A HA 1.008 5.328 4.320 -0.000 0.000 0.290 267 A C -0.509 177.053 177.584 -0.036 0.000 1.143 267 A CA -0.154 51.856 52.037 -0.045 0.000 0.728 267 A CB 1.471 20.455 19.000 -0.025 0.000 1.317 267 A HN 2.616 nan 8.150 nan 0.000 0.414 268 A N 0.695 123.492 122.820 -0.040 0.000 2.540 268 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 268 A C -1.310 176.285 177.584 0.017 0.000 1.056 268 A CA -0.795 51.235 52.037 -0.011 0.000 0.700 268 A CB 0.794 19.785 19.000 -0.015 0.000 1.280 268 A HN 0.713 nan 8.150 nan 0.000 0.398 269 N N 2.406 121.128 118.700 0.038 0.000 2.434 269 N HA 0.265 5.005 4.740 -0.000 0.000 0.268 269 N C 0.527 176.086 175.510 0.082 0.000 1.256 269 N CA 0.952 54.038 53.050 0.059 0.000 0.914 269 N CB 0.696 39.214 38.487 0.051 0.000 1.088 269 N HN 0.798 nan 8.380 nan 0.000 0.478 270 T N -0.519 114.098 114.554 0.105 0.000 2.927 270 T HA 0.359 4.708 4.350 -0.000 0.000 0.281 270 T C 0.536 175.296 174.700 0.101 0.000 0.998 270 T CA -0.714 61.460 62.100 0.123 0.000 1.019 270 T CB 1.311 70.279 68.868 0.167 0.000 1.061 270 T HN 0.267 nan 8.240 nan 0.000 0.518 271 Q N 0.430 120.279 119.800 0.081 0.000 2.201 271 Q HA 0.476 4.816 4.340 -0.000 0.000 0.236 271 Q C 0.630 176.669 176.000 0.066 0.000 0.857 271 Q CA 0.078 55.921 55.803 0.066 0.000 1.025 271 Q CB 0.029 28.794 28.738 0.046 0.000 1.124 271 Q HN 0.649 nan 8.270 nan 0.000 0.473 272 L N -1.687 119.586 121.223 0.084 0.000 2.858 272 L HA 0.365 4.705 4.340 -0.000 0.000 0.251 272 L C 0.724 177.658 176.870 0.106 0.000 1.149 272 L CA 0.082 54.965 54.840 0.071 0.000 0.955 272 L CB 0.873 42.957 42.059 0.042 0.000 1.289 272 L HN 0.370 nan 8.230 nan 0.000 0.542 273 G N 1.387 110.288 108.800 0.168 0.000 2.171 273 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.238 273 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.238 273 G C -0.089 175.014 174.900 0.338 0.000 1.039 273 G CA 0.233 45.502 45.100 0.282 0.000 0.759 273 G HN 0.274 nan 8.290 nan 0.000 0.501 274 V N -3.415 116.590 119.914 0.151 0.000 3.167 274 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 274 V C 0.227 176.153 176.094 -0.280 0.000 1.207 274 V CA -1.751 60.463 62.300 -0.144 0.000 1.059 274 V CB 2.138 33.955 31.823 -0.011 0.000 1.079 274 V HN 0.351 nan 8.190 nan 0.000 0.446 275 L N 1.815 122.773 121.223 -0.441 0.000 2.295 275 L HA 0.833 5.173 4.340 -0.000 0.000 0.285 275 L C 0.329 177.069 176.870 -0.216 0.000 1.035 275 L CA -0.515 54.123 54.840 -0.337 0.000 0.806 275 L CB 1.667 43.478 42.059 -0.413 0.000 1.214 275 L HN 1.017 nan 8.230 nan 0.000 0.426 276 A N 6.077 128.769 122.820 -0.215 0.000 2.258 276 A HA 0.779 5.099 4.320 -0.000 0.000 0.316 276 A C -0.772 176.626 177.584 -0.310 0.000 1.279 276 A CA -0.387 51.401 52.037 -0.415 0.000 0.876 276 A CB 0.359 19.151 19.000 -0.346 0.000 1.170 276 A HN 0.636 nan 8.150 nan 0.000 0.520 277 L N 1.990 123.015 121.223 -0.330 0.000 2.354 277 L HA 0.824 5.164 4.340 -0.000 0.000 0.264 277 L C 0.061 176.820 176.870 -0.186 0.000 1.008 277 L CA -0.612 54.108 54.840 -0.199 0.000 0.819 277 L CB 2.597 44.571 42.059 -0.142 0.000 1.339 277 L HN 0.830 nan 8.230 nan 0.000 0.420 278 S N 0.287 115.920 115.700 -0.112 0.000 2.547 278 S HA 0.920 5.390 4.470 -0.000 0.000 0.270 278 S C -1.114 173.468 174.600 -0.029 0.000 1.150 278 S CA -0.687 57.467 58.200 -0.077 0.000 0.850 278 S CB 2.105 65.257 63.200 -0.080 0.000 1.118 278 S HN 0.906 nan 8.310 nan 0.000 0.461 279 A N 0.983 123.797 122.820 -0.009 0.000 2.515 279 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 279 A C -0.506 177.100 177.584 0.037 0.000 1.094 279 A CA -0.852 51.200 52.037 0.024 0.000 0.718 279 A CB 1.652 20.668 19.000 0.027 0.000 1.307 279 A HN 0.839 nan 8.150 nan 0.000 0.408 280 T N 0.960 115.550 114.554 0.060 0.000 2.855 280 T HA 0.715 5.065 4.350 -0.000 0.000 0.281 280 T C -0.331 174.435 174.700 0.110 0.000 1.007 280 T CA -0.219 61.928 62.100 0.079 0.000 1.009 280 T CB 1.478 70.384 68.868 0.063 0.000 0.983 280 T HN 0.835 nan 8.240 nan 0.000 0.455 281 T N 1.420 116.056 114.554 0.138 0.000 2.883 281 T HA 0.513 4.863 4.350 -0.000 0.000 0.301 281 T C -1.003 173.784 174.700 0.145 0.000 1.158 281 T CA -0.815 61.366 62.100 0.134 0.000 1.007 281 T CB 1.467 70.387 68.868 0.086 0.000 1.186 281 T HN 0.516 nan 8.240 nan 0.000 0.499 282 R N 2.189 122.722 120.500 0.054 0.000 2.298 282 R HA 0.373 4.713 4.340 -0.000 0.000 0.310 282 R C -1.460 174.792 176.300 -0.080 0.000 1.068 282 R CA -0.423 55.567 56.100 -0.184 0.000 0.957 282 R CB 0.358 30.507 30.300 -0.253 0.000 1.003 282 R HN 0.623 nan 8.270 nan 0.000 0.454 283 Y N 6.485 126.672 120.300 -0.190 0.000 2.356 283 Y HA 0.183 4.733 4.550 -0.000 0.000 0.334 283 Y C 0.332 176.215 175.900 -0.028 0.000 0.958 283 Y CA -0.076 57.976 58.100 -0.080 0.000 1.196 283 Y CB 0.109 38.570 38.460 0.001 0.000 1.137 283 Y HN 0.839 nan 8.280 nan 0.000 0.485 284 H N 2.720 121.436 119.070 -0.590 0.000 1.452 284 H HA -0.338 4.218 4.556 -0.001 0.000 0.090 284 H C 0.401 175.553 175.328 -0.294 0.000 0.985 284 H CA 1.872 57.668 56.048 -0.421 0.000 1.901 284 H CB -0.282 29.218 29.762 -0.437 0.000 2.257 284 H HN 0.690 nan 8.280 nan 0.000 0.961 285 R N 2.413 122.873 120.500 -0.067 0.000 2.702 285 R HA 0.258 4.598 4.340 -0.000 0.000 0.314 285 R C 0.105 176.277 176.300 -0.213 0.000 1.152 285 R CA 0.054 56.064 56.100 -0.150 0.000 1.097 285 R CB 0.445 30.713 30.300 -0.054 0.000 1.343 285 R HN 0.196 nan 8.270 nan 0.000 0.575 286 K N -0.159 120.088 120.400 -0.255 0.000 2.444 286 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 286 K C -1.351 175.040 176.600 -0.349 0.000 0.993 286 K CA -0.826 55.343 56.287 -0.197 0.000 0.847 286 K CB 2.031 34.547 32.500 0.028 0.000 1.340 286 K HN -0.118 nan 8.250 nan 0.000 0.446 287 Y N 0.186 120.514 120.300 0.047 0.000 2.335 287 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 287 Y C -0.372 175.549 175.900 0.034 0.000 0.977 287 Y CA -0.975 57.142 58.100 0.029 0.000 1.114 287 Y CB 1.701 40.153 38.460 -0.014 0.000 1.182 287 Y HN 0.065 nan 8.280 nan 0.000 0.463 288 V N 3.067 123.079 119.914 0.164 0.000 2.378 288 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 288 V C -0.278 175.868 176.094 0.085 0.000 1.016 288 V CA -0.849 61.507 62.300 0.093 0.000 0.840 288 V CB 1.391 33.237 31.823 0.038 0.000 0.994 288 V HN 0.804 nan 8.190 nan 0.000 0.431 289 T N 3.711 118.305 114.554 0.067 0.000 2.747 289 T HA 0.287 4.637 4.350 -0.000 0.000 0.301 289 T C 0.375 175.088 174.700 0.021 0.000 0.952 289 T CA -0.053 62.072 62.100 0.042 0.000 0.983 289 T CB 0.467 69.355 68.868 0.033 0.000 0.930 289 T HN 0.680 nan 8.240 nan 0.000 0.494 290 T N 3.380 117.939 114.554 0.010 0.000 2.806 290 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 290 T C 0.114 174.795 174.700 -0.031 0.000 0.966 290 T CA -0.617 61.480 62.100 -0.004 0.000 1.060 290 T CB 0.969 69.832 68.868 -0.008 0.000 0.927 290 T HN 0.639 nan 8.240 nan 0.000 0.485 291 A N 4.823 127.621 122.820 -0.036 0.000 2.285 291 A HA 0.658 4.978 4.320 -0.000 0.000 0.310 291 A C -0.083 177.404 177.584 -0.163 0.000 1.266 291 A CA -0.702 51.262 52.037 -0.122 0.000 0.832 291 A CB 0.468 19.408 19.000 -0.101 0.000 1.163 291 A HN 0.745 nan 8.150 nan 0.000 0.499 292 M N 2.758 122.209 119.600 -0.248 0.000 2.157 292 M HA 0.424 4.904 4.480 -0.000 0.000 0.354 292 M C -1.612 174.464 176.300 -0.374 0.000 1.170 292 M CA 0.020 55.209 55.300 -0.186 0.000 1.060 292 M CB 0.543 33.066 32.600 -0.127 0.000 1.615 292 M HN 0.649 nan 8.290 nan 0.000 0.460 293 F N 3.286 123.205 119.950 -0.051 0.000 2.427 293 F HA 0.511 5.036 4.527 -0.003 0.000 0.346 293 F C 0.163 175.913 175.800 -0.083 0.000 1.120 293 F CA -0.432 57.527 58.000 -0.067 0.000 1.033 293 F CB 1.349 40.319 39.000 -0.049 0.000 1.126 293 F HN 0.400 nan 8.300 nan 0.000 0.462 294 K N 2.448 122.855 120.400 0.012 0.000 2.542 294 K HA 0.314 4.634 4.320 -0.000 0.000 0.259 294 K C -0.954 175.546 176.600 -0.168 0.000 0.932 294 K CA -0.871 55.375 56.287 -0.067 0.000 0.820 294 K CB 1.584 34.021 32.500 -0.104 0.000 1.345 294 K HN 0.538 nan 8.250 nan 0.000 0.432 295 N N 1.699 120.329 118.700 -0.117 0.000 2.354 295 N HA 0.122 4.862 4.740 -0.000 0.000 0.246 295 N C 0.668 176.058 175.510 -0.200 0.000 1.285 295 N CA 0.335 53.310 53.050 -0.125 0.000 0.925 295 N CB 0.312 38.801 38.487 0.004 0.000 1.174 295 N HN 0.402 nan 8.380 nan 0.000 0.478 296 F N -0.097 119.865 119.950 0.019 0.000 2.179 296 F HA 0.002 4.530 4.527 0.000 0.000 0.292 296 F C 1.504 177.309 175.800 0.009 0.000 1.089 296 F CA 0.140 58.147 58.000 0.012 0.000 1.295 296 F CB -0.372 38.635 39.000 0.011 0.000 1.041 296 F HN 0.392 nan 8.300 nan 0.000 0.487 297 D N 0.000 120.535 120.400 0.225 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.084 54.000 0.141 0.000 0.868 297 D CB 0.000 40.848 40.800 0.081 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683