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_D 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 0.000 175.879 176.000 -0.202 0.000 1.003 207 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 207 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 208 Y N 1.974 122.278 120.300 0.006 0.000 2.863 208 Y HA 0.370 4.920 4.550 -0.000 0.000 0.348 208 Y C 0.134 176.039 175.900 0.008 0.000 1.028 208 Y CA -0.453 57.651 58.100 0.007 0.000 1.213 208 Y CB 1.318 39.780 38.460 0.003 0.000 1.120 208 Y HN 0.099 nan 8.280 nan 0.000 0.598 209 S N -0.509 115.256 115.700 0.109 0.000 2.617 209 S HA 0.124 4.594 4.470 0.000 0.000 0.259 209 S C 0.961 175.610 174.600 0.081 0.000 1.301 209 S CA -0.099 58.148 58.200 0.079 0.000 0.984 209 S CB 1.588 64.816 63.200 0.047 0.000 0.954 209 S HN 0.503 nan 8.310 nan 0.000 0.572 210 T N -0.386 114.201 114.554 0.056 0.000 3.040 210 T HA 0.271 4.621 4.350 0.000 0.000 0.266 210 T C -0.216 174.503 174.700 0.032 0.000 1.005 210 T CA -0.200 61.926 62.100 0.044 0.000 0.906 210 T CB -0.233 68.655 68.868 0.034 0.000 1.082 210 T HN 0.574 nan 8.240 nan 0.000 0.531 211 E N 1.543 121.762 120.200 0.031 0.000 2.202 211 E HA 0.323 4.673 4.350 0.000 0.000 0.272 211 E C -0.256 176.356 176.600 0.020 0.000 0.951 211 E CA -0.738 55.676 56.400 0.023 0.000 0.813 211 E CB 1.463 31.177 29.700 0.024 0.000 1.151 211 E HN 0.244 nan 8.360 nan 0.000 0.398 212 I N 3.596 124.170 120.570 0.006 0.000 2.598 212 I HA 0.062 4.232 4.170 0.000 0.000 0.284 212 I C -1.909 174.202 176.117 -0.010 0.000 1.140 212 I CA -1.966 59.326 61.300 -0.012 0.000 1.420 212 I CB -0.682 37.300 38.000 -0.031 0.000 1.387 212 I HN 0.071 nan 8.210 nan 0.000 0.553 213 P HA -0.045 nan 4.420 nan 0.000 0.253 213 P C 0.812 178.102 177.300 -0.016 0.000 1.159 213 P CA 0.255 63.373 63.100 0.031 0.000 0.779 213 P CB 0.424 32.109 31.700 -0.025 0.000 0.745 214 A N 5.478 128.359 122.820 0.102 0.000 1.896 214 A HA -0.258 4.062 4.320 0.000 0.000 0.220 214 A C 1.602 179.234 177.584 0.080 0.000 1.206 214 A CA 2.142 54.231 52.037 0.088 0.000 0.647 214 A CB -1.713 17.357 19.000 0.117 0.000 0.828 214 A HN 0.654 nan 8.150 nan 0.000 0.455 215 F N -0.884 119.066 119.950 0.000 0.000 2.724 215 F HA 0.216 4.744 4.527 0.001 0.000 0.297 215 F C 0.885 176.686 175.800 0.001 0.000 1.200 215 F CA 0.667 58.667 58.000 0.000 0.000 1.468 215 F CB -0.526 38.473 39.000 -0.001 0.000 1.116 215 F HN 0.122 nan 8.300 nan 0.000 0.599 216 L N -1.259 119.710 121.223 -0.422 0.000 2.948 216 L HA 0.100 4.440 4.340 0.000 0.000 0.259 216 L C 1.981 178.747 176.870 -0.174 0.000 1.136 216 L CA 0.387 55.003 54.840 -0.373 0.000 0.959 216 L CB -0.555 41.190 42.059 -0.523 0.000 1.370 216 L HN -0.028 nan 8.230 nan 0.000 0.552 217 T N -0.537 113.947 114.554 -0.116 0.000 2.721 217 T HA -0.220 4.130 4.350 0.000 0.000 0.268 217 T C 1.847 176.520 174.700 -0.045 0.000 1.038 217 T CA 2.310 64.373 62.100 -0.062 0.000 1.145 217 T CB 0.019 68.870 68.868 -0.029 0.000 0.858 217 T HN 0.325 nan 8.240 nan 0.000 0.459 218 S N -0.070 115.608 115.700 -0.037 0.000 3.952 218 S HA 0.182 4.652 4.470 0.000 0.000 0.211 218 S C 0.096 174.686 174.600 -0.016 0.000 1.098 218 S CA -0.376 57.811 58.200 -0.022 0.000 0.954 218 S CB -0.158 63.038 63.200 -0.007 0.000 1.222 218 S HN 0.441 nan 8.310 nan 0.000 0.585 219 N N 1.177 119.875 118.700 -0.003 0.000 2.462 219 N HA 0.406 5.146 4.740 0.000 0.000 0.242 219 N C -0.077 175.442 175.510 0.014 0.000 1.010 219 N CA 0.329 53.383 53.050 0.008 0.000 0.939 219 N CB 1.390 39.888 38.487 0.019 0.000 1.127 219 N HN 0.222 nan 8.380 nan 0.000 0.509 220 T N 2.230 116.786 114.554 0.003 0.000 2.980 220 T HA 0.145 4.495 4.350 0.000 0.000 0.252 220 T C 0.437 175.149 174.700 0.020 0.000 0.962 220 T CA -0.210 61.897 62.100 0.011 0.000 0.932 220 T CB 0.012 68.862 68.868 -0.031 0.000 1.188 220 T HN 0.313 nan 8.240 nan 0.000 0.500 221 L N 3.315 124.544 121.223 0.009 0.000 2.698 221 L HA 0.190 4.530 4.340 0.000 0.000 0.272 221 L C 0.629 177.508 176.870 0.015 0.000 1.154 221 L CA -0.011 54.834 54.840 0.010 0.000 0.964 221 L CB -0.453 41.609 42.059 0.004 0.000 1.272 221 L HN 0.232 nan 8.230 nan 0.000 0.483 222 Q N 1.316 121.127 119.800 0.018 0.000 2.435 222 Q HA -0.247 4.093 4.340 0.000 0.000 0.312 222 Q C -0.471 175.543 176.000 0.023 0.000 1.333 222 Q CA 1.051 56.865 55.803 0.019 0.000 0.883 222 Q CB -0.761 27.985 28.738 0.013 0.000 1.170 222 Q HN 0.693 nan 8.270 nan 0.000 0.443 223 E N -0.546 119.673 120.200 0.033 0.000 2.266 223 E HA 0.608 4.957 4.350 0.000 0.000 0.268 223 E C 0.300 176.929 176.600 0.050 0.000 0.879 223 E CA -0.150 56.272 56.400 0.037 0.000 0.762 223 E CB 0.660 30.384 29.700 0.041 0.000 1.199 223 E HN 0.243 nan 8.360 nan 0.000 0.422 224 L N 2.336 123.581 121.223 0.038 0.000 5.144 224 L HA -0.373 3.967 4.340 0.000 0.000 0.440 224 L C 0.265 177.152 176.870 0.029 0.000 1.049 224 L CA 1.025 55.884 54.840 0.032 0.000 1.070 224 L CB -1.094 40.990 42.059 0.043 0.000 1.866 224 L HN 0.793 nan 8.230 nan 0.000 0.743 225 K N 0.904 121.323 120.400 0.033 0.000 3.730 225 K HA -0.170 4.150 4.320 0.000 0.000 0.276 225 K C -0.087 176.532 176.600 0.032 0.000 0.904 225 K CA 0.588 56.892 56.287 0.028 0.000 0.741 225 K CB -0.786 31.724 32.500 0.017 0.000 1.542 225 K HN 0.361 nan 8.250 nan 0.000 0.446 226 L N 1.521 122.775 121.223 0.050 0.000 2.483 226 L HA 0.204 4.544 4.340 0.000 0.000 0.275 226 L C -1.223 175.673 176.870 0.045 0.000 1.220 226 L CA -1.113 53.765 54.840 0.063 0.000 0.833 226 L CB -0.366 41.762 42.059 0.115 0.000 1.102 226 L HN 0.291 nan 8.230 nan 0.000 0.490 227 P HA 0.181 nan 4.420 nan 0.000 0.269 227 P C -1.233 176.086 177.300 0.032 0.000 1.215 227 P CA -0.378 62.739 63.100 0.028 0.000 0.780 227 P CB 0.473 32.187 31.700 0.023 0.000 0.898 228 K N 2.013 122.427 120.400 0.023 0.000 2.123 228 K HA 0.522 4.842 4.320 0.000 0.000 0.259 228 K C -1.870 174.741 176.600 0.019 0.000 0.960 228 K CA -1.504 54.795 56.287 0.020 0.000 0.872 228 K CB -0.645 31.863 32.500 0.014 0.000 1.079 228 K HN 0.385 nan 8.250 nan 0.000 0.440 229 P HA 0.325 nan 4.420 nan 0.000 0.274 229 P C -2.320 174.987 177.300 0.013 0.000 1.256 229 P CA -1.099 62.012 63.100 0.018 0.000 0.795 229 P CB -0.483 31.228 31.700 0.019 0.000 1.038 230 P HA 0.146 nan 4.420 nan 0.000 0.270 230 P C 0.121 177.421 177.300 0.000 0.000 1.223 230 P CA -0.159 62.946 63.100 0.008 0.000 0.785 230 P CB 0.206 31.913 31.700 0.012 0.000 0.923 231 S N 0.787 116.483 115.700 -0.007 0.000 2.573 231 S HA 0.085 4.555 4.470 0.000 0.000 0.277 231 S C 0.108 174.691 174.600 -0.029 0.000 1.346 231 S CA -0.578 57.612 58.200 -0.017 0.000 1.034 231 S CB -0.074 63.114 63.200 -0.021 0.000 0.879 231 S HN 0.417 nan 8.310 nan 0.000 0.528 232 L N 5.969 127.170 121.223 -0.037 0.000 2.456 232 L HA 0.310 4.650 4.340 0.000 0.000 0.277 232 L C -2.248 174.559 176.870 -0.106 0.000 1.124 232 L CA -1.179 53.627 54.840 -0.057 0.000 0.880 232 L CB 0.064 42.095 42.059 -0.047 0.000 1.192 232 L HN 0.424 nan 8.230 nan 0.000 0.463 233 P HA 0.287 nan 4.420 nan 0.000 0.272 233 P C -2.183 174.835 177.300 -0.470 0.000 1.223 233 P CA -1.338 61.572 63.100 -0.316 0.000 0.784 233 P CB 0.078 31.559 31.700 -0.365 0.000 0.923 234 P HA -0.211 nan 4.420 nan 0.000 0.215 234 P C 1.321 178.465 177.300 -0.259 0.000 1.153 234 P CA 1.600 64.533 63.100 -0.278 0.000 0.853 234 P CB -0.457 31.147 31.700 -0.159 0.000 0.788 235 H N -0.923 118.123 119.070 -0.040 0.000 2.456 235 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 235 H C 1.606 176.892 175.328 -0.070 0.000 1.079 235 H CA 0.779 56.795 56.048 -0.054 0.000 1.322 235 H CB -1.144 28.581 29.762 -0.063 0.000 1.388 235 H HN 0.202 nan 8.280 nan 0.000 0.538 236 L N 0.756 121.944 121.223 -0.059 0.000 2.591 236 L HA 0.040 4.380 4.340 0.000 0.000 0.228 236 L C 2.212 179.054 176.870 -0.047 0.000 1.133 236 L CA 0.187 55.000 54.840 -0.044 0.000 0.880 236 L CB -0.008 42.019 42.059 -0.053 0.000 1.033 236 L HN 0.198 nan 8.230 nan 0.000 0.450 237 E N 0.924 121.089 120.200 -0.059 0.000 2.158 237 E HA -0.084 4.266 4.350 0.000 0.000 0.191 237 E C 0.513 177.100 176.600 -0.023 0.000 0.982 237 E CA 0.606 56.980 56.400 -0.044 0.000 0.823 237 E CB 0.432 30.099 29.700 -0.054 0.000 0.766 237 E HN 0.426 nan 8.360 nan 0.000 0.468 238 K N -0.891 119.500 120.400 -0.015 0.000 2.281 238 K HA 0.535 4.855 4.320 0.000 0.000 0.242 238 K C -1.217 175.380 176.600 -0.005 0.000 0.971 238 K CA -1.014 55.270 56.287 -0.006 0.000 0.834 238 K CB 2.070 34.569 32.500 -0.002 0.000 1.181 238 K HN -0.010 nan 8.250 nan 0.000 0.435 239 C N 4.351 123.650 119.300 -0.002 0.000 2.607 239 C HA 0.363 4.823 4.460 0.000 0.000 0.350 239 C C 1.433 176.424 174.990 0.001 0.000 1.101 239 C CA -0.940 58.077 59.018 -0.002 0.000 1.282 239 C CB 0.160 27.900 27.740 -0.000 0.000 1.825 239 C HN 1.016 nan 8.230 nan 0.000 0.460 240 I N 3.052 123.620 120.570 -0.003 0.000 2.700 240 I HA -0.062 4.108 4.170 0.000 0.000 0.261 240 I C 1.473 177.596 176.117 0.009 0.000 1.219 240 I CA 1.562 62.861 61.300 -0.001 0.000 1.463 240 I CB -0.819 37.173 38.000 -0.013 0.000 1.092 240 I HN 0.767 nan 8.210 nan 0.000 0.452 241 L N 0.964 122.194 121.223 0.013 0.000 2.551 241 L HA -0.065 4.275 4.340 0.000 0.000 0.228 241 L C 2.037 178.924 176.870 0.027 0.000 1.153 241 L CA 0.663 55.516 54.840 0.022 0.000 0.851 241 L CB -0.574 41.497 42.059 0.020 0.000 0.959 241 L HN 0.380 nan 8.230 nan 0.000 0.451 242 N N -0.495 118.218 118.700 0.022 0.000 2.402 242 N HA -0.038 4.702 4.740 0.000 0.000 0.174 242 N C 0.960 176.484 175.510 0.024 0.000 1.027 242 N CA 0.483 53.547 53.050 0.024 0.000 0.891 242 N CB 0.260 38.758 38.487 0.019 0.000 1.016 242 N HN 0.162 nan 8.380 nan 0.000 0.439 243 S N 1.672 117.384 115.700 0.020 0.000 3.232 243 S HA 0.021 4.491 4.470 0.000 0.000 0.298 243 S C 0.244 174.861 174.600 0.029 0.000 1.159 243 S CA -0.469 57.744 58.200 0.022 0.000 1.240 243 S CB -0.859 62.350 63.200 0.016 0.000 1.584 243 S HN 0.073 nan 8.310 nan 0.000 0.558 244 N N 2.996 121.716 118.700 0.034 0.000 2.416 244 N HA 0.010 4.750 4.740 0.000 0.000 0.271 244 N C 1.007 176.546 175.510 0.047 0.000 1.245 244 N CA 0.518 53.594 53.050 0.043 0.000 0.940 244 N CB 0.868 39.384 38.487 0.048 0.000 1.175 244 N HN 0.821 nan 8.380 nan 0.000 0.483 245 T N 0.241 114.823 114.554 0.047 0.000 3.018 245 T HA 0.368 4.718 4.350 0.000 0.000 0.246 245 T C 0.494 175.228 174.700 0.057 0.000 1.026 245 T CA -0.221 61.906 62.100 0.044 0.000 1.081 245 T CB 0.493 69.379 68.868 0.030 0.000 0.970 245 T HN 0.454 nan 8.240 nan 0.000 0.475 246 A N 0.813 123.668 122.820 0.059 0.000 2.437 246 A HA 0.613 4.933 4.320 0.000 0.000 0.293 246 A C 0.219 177.843 177.584 0.066 0.000 1.038 246 A CA -0.941 51.129 52.037 0.056 0.000 0.708 246 A CB 0.712 19.705 19.000 -0.011 0.000 1.251 246 A HN 0.367 nan 8.150 nan 0.000 0.409 247 Y N 2.641 122.947 120.300 0.010 0.000 2.286 247 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 247 Y C 1.776 177.681 175.900 0.009 0.000 1.124 247 Y CA 1.739 59.844 58.100 0.009 0.000 1.178 247 Y CB -0.294 38.171 38.460 0.007 0.000 1.010 247 Y HN 0.617 nan 8.280 nan 0.000 0.536 248 K N 0.738 120.572 120.400 -0.942 0.000 2.031 248 K HA -0.009 4.311 4.320 0.000 0.000 0.205 248 K C 0.841 177.260 176.600 -0.302 0.000 1.049 248 K CA 0.991 56.828 56.287 -0.751 0.000 0.939 248 K CB -0.353 31.660 32.500 -0.812 0.000 0.717 248 K HN 0.386 nan 8.250 nan 0.000 0.438 249 E N 1.558 121.630 120.200 -0.213 0.000 3.136 249 E HA 0.005 4.355 4.350 0.000 0.000 0.271 249 E C -0.460 176.100 176.600 -0.067 0.000 1.454 249 E CA -0.476 55.858 56.400 -0.109 0.000 1.194 249 E CB 0.295 29.950 29.700 -0.075 0.000 1.175 249 E HN 0.137 nan 8.360 nan 0.000 0.726 250 D N 1.797 122.175 120.400 -0.037 0.000 2.570 250 D HA -0.111 4.529 4.640 0.000 0.000 0.243 250 D C 1.038 177.335 176.300 -0.005 0.000 1.171 250 D CA 0.587 54.578 54.000 -0.016 0.000 0.879 250 D CB 0.671 41.469 40.800 -0.003 0.000 1.143 250 D HN 0.356 nan 8.370 nan 0.000 0.511 251 Q N 1.700 121.501 119.800 0.002 0.000 2.217 251 Q HA -0.201 4.139 4.340 0.000 0.000 0.209 251 Q C 2.127 178.141 176.000 0.023 0.000 0.988 251 Q CA 1.552 57.366 55.803 0.018 0.000 0.878 251 Q CB -0.203 28.548 28.738 0.022 0.000 0.909 251 Q HN 0.545 nan 8.270 nan 0.000 0.424 252 S N 0.415 116.127 115.700 0.019 0.000 2.368 252 S HA -0.057 4.413 4.470 0.000 0.000 0.225 252 S C 1.268 175.886 174.600 0.029 0.000 1.030 252 S CA 0.286 58.501 58.200 0.025 0.000 0.999 252 S CB -0.630 62.582 63.200 0.020 0.000 0.844 252 S HN 0.105 nan 8.310 nan 0.000 0.459 253 V N 2.830 122.758 119.914 0.023 0.000 2.694 253 V HA 0.188 4.308 4.120 0.000 0.000 0.306 253 V C 0.166 176.278 176.094 0.030 0.000 1.054 253 V CA 0.599 62.915 62.300 0.026 0.000 1.161 253 V CB 0.142 31.975 31.823 0.016 0.000 0.916 253 V HN 0.414 nan 8.190 nan 0.000 0.490 254 L N 5.469 126.714 121.223 0.037 0.000 2.303 254 L HA 0.594 4.934 4.340 0.000 0.000 0.256 254 L C -2.223 174.662 176.870 0.025 0.000 1.034 254 L CA -1.896 52.962 54.840 0.031 0.000 0.832 254 L CB 2.125 44.204 42.059 0.034 0.000 1.403 254 L HN 0.450 nan 8.230 nan 0.000 0.419 255 P HA 0.156 nan 4.420 nan 0.000 0.274 255 P C -1.160 176.125 177.300 -0.024 0.000 1.260 255 P CA -0.590 62.509 63.100 -0.002 0.000 0.793 255 P CB 0.330 32.025 31.700 -0.008 0.000 1.048 256 N N 1.646 120.319 118.700 -0.045 0.000 2.458 256 N HA 0.168 4.908 4.740 0.000 0.000 0.270 256 N C -2.024 173.365 175.510 -0.201 0.000 1.102 256 N CA -0.840 52.136 53.050 -0.124 0.000 0.967 256 N CB -0.120 38.318 38.487 -0.081 0.000 1.078 256 N HN 0.347 nan 8.380 nan 0.000 0.471 257 P HA 0.010 nan 4.420 nan 0.000 0.270 257 P C -0.213 176.958 177.300 -0.216 0.000 1.223 257 P CA -0.326 62.611 63.100 -0.271 0.000 0.785 257 P CB 0.652 32.137 31.700 -0.358 0.000 0.923 258 N N 0.529 119.159 118.700 -0.117 0.000 2.442 258 N HA -0.054 4.686 4.740 0.000 0.000 0.265 258 N C 1.360 176.848 175.510 -0.036 0.000 1.138 258 N CA 0.223 53.233 53.050 -0.068 0.000 0.956 258 N CB -0.247 38.203 38.487 -0.061 0.000 1.067 258 N HN 0.455 nan 8.380 nan 0.000 0.474 259 H N 3.053 122.066 119.070 -0.095 0.000 2.357 259 H HA -0.156 4.400 4.556 0.000 0.000 0.296 259 H C 1.356 176.674 175.328 -0.016 0.000 1.108 259 H CA 2.277 58.301 56.048 -0.040 0.000 1.273 259 H CB 0.525 30.280 29.762 -0.011 0.000 1.367 259 H HN 0.495 nan 8.280 nan 0.000 0.498 260 V N -0.617 119.229 119.914 -0.114 0.000 3.510 260 V HA 0.024 4.144 4.120 0.000 0.000 0.270 260 V C 1.467 177.500 176.094 -0.101 0.000 1.201 260 V CA 0.717 62.924 62.300 -0.155 0.000 1.166 260 V CB -0.353 31.369 31.823 -0.168 0.000 0.825 260 V HN 0.218 nan 8.190 nan 0.000 0.484 261 L N 0.854 122.021 121.223 -0.093 0.000 3.094 261 L HA 0.429 4.769 4.340 0.000 0.000 0.254 261 L C -0.015 176.910 176.870 0.093 0.000 1.298 261 L CA -0.383 54.419 54.840 -0.064 0.000 1.050 261 L CB 0.586 42.557 42.059 -0.145 0.000 1.420 261 L HN 0.255 nan 8.230 nan 0.000 0.548 262 L N 0.317 121.602 121.223 0.103 0.000 2.397 262 L HA 0.175 4.515 4.340 0.000 0.000 0.271 262 L C 1.161 178.103 176.870 0.120 0.000 1.148 262 L CA 0.687 55.584 54.840 0.094 0.000 0.825 262 L CB 0.268 42.350 42.059 0.038 0.000 1.117 262 L HN 0.287 nan 8.230 nan 0.000 0.456 263 N N 0.251 118.994 118.700 0.072 0.000 2.650 263 N HA -0.250 4.490 4.740 0.000 0.000 0.249 263 N C -0.456 175.025 175.510 -0.048 0.000 1.155 263 N CA 0.514 53.569 53.050 0.008 0.000 0.747 263 N CB -0.812 37.657 38.487 -0.030 0.000 1.132 263 N HN 0.588 nan 8.380 nan 0.000 0.564 264 H N 0.189 119.253 119.070 -0.010 0.000 2.629 264 H HA 0.171 4.727 4.556 -0.000 0.000 0.357 264 H C 0.346 175.667 175.328 -0.012 0.000 1.121 264 H CA -0.348 55.695 56.048 -0.008 0.000 1.406 264 H CB 1.015 30.775 29.762 -0.003 0.000 1.456 264 H HN 0.073 nan 8.280 nan 0.000 0.579 265 L N 2.130 123.399 121.223 0.077 0.000 2.397 265 L HA 0.423 4.763 4.340 0.000 0.000 0.271 265 L C -0.370 176.524 176.870 0.040 0.000 1.148 265 L CA -0.075 54.784 54.840 0.030 0.000 0.825 265 L CB 0.419 42.480 42.059 0.004 0.000 1.117 265 L HN 0.719 nan 8.230 nan 0.000 0.456 266 A N 3.856 126.679 122.820 0.006 0.000 2.498 266 A HA 0.992 5.312 4.320 0.000 0.000 0.298 266 A C -1.299 176.266 177.584 -0.032 0.000 1.075 266 A CA -0.106 51.930 52.037 -0.003 0.000 0.714 266 A CB 1.560 20.560 19.000 -0.001 0.000 1.299 266 A HN 1.374 nan 8.150 nan 0.000 0.407 267 A N -0.108 122.696 122.820 -0.027 0.000 2.549 267 A HA 0.928 5.248 4.320 0.000 0.000 0.297 267 A C -0.485 177.087 177.584 -0.020 0.000 1.061 267 A CA 0.080 52.092 52.037 -0.042 0.000 0.690 267 A CB 1.387 20.370 19.000 -0.029 0.000 1.287 267 A HN 2.518 nan 8.150 nan 0.000 0.402 268 A N 1.579 124.385 122.820 -0.022 0.000 2.401 268 A HA 0.728 5.048 4.320 0.000 0.000 0.310 268 A C -0.737 176.874 177.584 0.045 0.000 1.075 268 A CA -0.845 51.202 52.037 0.017 0.000 0.746 268 A CB 0.829 19.847 19.000 0.031 0.000 1.277 268 A HN 0.745 nan 8.150 nan 0.000 0.425 269 N N 1.685 120.421 118.700 0.061 0.000 2.468 269 N HA 0.116 4.856 4.740 0.000 0.000 0.265 269 N C 1.129 176.703 175.510 0.106 0.000 1.199 269 N CA 0.860 53.960 53.050 0.083 0.000 0.928 269 N CB 1.109 39.637 38.487 0.068 0.000 1.059 269 N HN 0.725 nan 8.380 nan 0.000 0.467 270 T N -0.942 113.694 114.554 0.137 0.000 3.051 270 T HA -0.083 4.267 4.350 0.000 0.000 0.255 270 T C 1.142 175.908 174.700 0.110 0.000 1.085 270 T CA 0.346 62.540 62.100 0.157 0.000 1.109 270 T CB 0.012 69.011 68.868 0.219 0.000 0.921 270 T HN 0.709 nan 8.240 nan 0.000 0.488 271 Q N 0.920 120.779 119.800 0.099 0.000 2.284 271 Q HA -0.250 4.090 4.340 0.000 0.000 0.205 271 Q C 0.207 176.245 176.000 0.063 0.000 0.682 271 Q CA 1.690 57.534 55.803 0.069 0.000 1.401 271 Q CB -2.362 26.406 28.738 0.049 0.000 1.643 271 Q HN 0.662 nan 8.270 nan 0.000 0.717 272 L N -3.303 117.968 121.223 0.080 0.000 3.110 272 L HA 0.760 5.100 4.340 0.000 0.000 0.266 272 L C 1.054 177.985 176.870 0.101 0.000 1.257 272 L CA 0.223 55.104 54.840 0.068 0.000 1.038 272 L CB 0.695 42.778 42.059 0.040 0.000 1.395 272 L HN 0.374 nan 8.230 nan 0.000 0.566 273 G N -0.015 108.870 108.800 0.141 0.000 2.160 273 G HA2 -0.150 3.810 3.960 0.000 0.000 0.244 273 G HA3 -0.150 3.810 3.960 0.000 0.000 0.244 273 G C 0.044 175.147 174.900 0.337 0.000 1.022 273 G CA 0.271 45.486 45.100 0.192 0.000 0.741 273 G HN 0.738 nan 8.290 nan 0.000 0.508 274 V N -3.188 116.917 119.914 0.319 0.000 3.181 274 V HA 0.900 5.020 4.120 0.000 0.000 0.314 274 V C 0.483 176.611 176.094 0.056 0.000 1.173 274 V CA -1.749 60.683 62.300 0.220 0.000 1.052 274 V CB 2.106 34.026 31.823 0.161 0.000 1.123 274 V HN 0.308 nan 8.190 nan 0.000 0.454 275 L N 1.810 122.872 121.223 -0.268 0.000 2.287 275 L HA 0.781 5.121 4.340 0.000 0.000 0.287 275 L C 0.246 177.001 176.870 -0.191 0.000 1.022 275 L CA -0.584 54.054 54.840 -0.336 0.000 0.814 275 L CB 1.531 43.247 42.059 -0.572 0.000 1.217 275 L HN 0.971 nan 8.230 nan 0.000 0.420 276 A N 6.555 129.272 122.820 -0.172 0.000 2.253 276 A HA 0.722 5.042 4.320 0.000 0.000 0.316 276 A C -0.646 176.745 177.584 -0.322 0.000 1.327 276 A CA -0.367 51.438 52.037 -0.388 0.000 0.917 276 A CB 0.220 19.075 19.000 -0.242 0.000 1.162 276 A HN 0.644 nan 8.150 nan 0.000 0.535 277 L N 1.795 122.794 121.223 -0.373 0.000 2.354 277 L HA 0.804 5.144 4.340 0.000 0.000 0.269 277 L C 0.245 176.985 176.870 -0.216 0.000 1.005 277 L CA -0.576 54.125 54.840 -0.231 0.000 0.819 277 L CB 2.266 44.219 42.059 -0.176 0.000 1.311 277 L HN 0.690 nan 8.230 nan 0.000 0.423 278 S N 1.363 116.985 115.700 -0.130 0.000 2.579 278 S HA 0.933 5.403 4.470 0.000 0.000 0.272 278 S C -1.690 172.885 174.600 -0.041 0.000 1.141 278 S CA -0.165 57.980 58.200 -0.091 0.000 0.843 278 S CB 2.228 65.380 63.200 -0.080 0.000 1.122 278 S HN 0.909 nan 8.310 nan 0.000 0.468 279 A N 2.160 124.968 122.820 -0.019 0.000 2.547 279 A HA 0.607 4.927 4.320 0.000 0.000 0.298 279 A C -0.678 176.924 177.584 0.030 0.000 1.062 279 A CA -0.633 51.410 52.037 0.010 0.000 0.748 279 A CB 1.133 20.134 19.000 0.001 0.000 1.288 279 A HN 0.720 nan 8.150 nan 0.000 0.396 280 T N 2.093 116.678 114.554 0.052 0.000 2.771 280 T HA 0.599 4.949 4.350 0.000 0.000 0.291 280 T C 0.093 174.863 174.700 0.116 0.000 0.954 280 T CA 0.149 62.298 62.100 0.082 0.000 1.045 280 T CB 1.138 70.046 68.868 0.066 0.000 0.917 280 T HN 0.763 nan 8.240 nan 0.000 0.484 281 T N 2.352 116.995 114.554 0.148 0.000 2.893 281 T HA 0.412 4.762 4.350 0.000 0.000 0.291 281 T C -0.461 174.377 174.700 0.229 0.000 1.028 281 T CA -0.912 61.281 62.100 0.155 0.000 0.995 281 T CB 1.039 69.965 68.868 0.097 0.000 1.051 281 T HN 0.468 nan 8.240 nan 0.000 0.470 282 R N 3.626 124.244 120.500 0.197 0.000 2.248 282 R HA 0.186 4.526 4.340 0.000 0.000 0.337 282 R C -1.371 174.920 176.300 -0.015 0.000 1.106 282 R CA -0.307 55.806 56.100 0.021 0.000 0.959 282 R CB -0.062 30.262 30.300 0.040 0.000 1.075 282 R HN 0.682 nan 8.270 nan 0.000 0.480 283 Y N 6.503 126.726 120.300 -0.128 0.000 2.341 283 Y HA 0.137 4.687 4.550 0.000 0.000 0.340 283 Y C 0.702 176.559 175.900 -0.072 0.000 0.997 283 Y CA 0.164 58.203 58.100 -0.102 0.000 1.149 283 Y CB 0.266 38.696 38.460 -0.051 0.000 1.171 283 Y HN 0.783 nan 8.280 nan 0.000 0.494 284 H N 2.614 121.280 119.070 -0.674 0.000 1.452 284 H HA -0.307 4.249 4.556 0.000 0.000 0.090 284 H C 0.874 176.040 175.328 -0.269 0.000 0.942 284 H CA 1.974 57.749 56.048 -0.455 0.000 1.901 284 H CB -0.285 29.216 29.762 -0.436 0.000 2.257 284 H HN 0.642 nan 8.280 nan 0.000 0.961 285 R N 2.588 123.062 120.500 -0.044 0.000 2.472 285 R HA 0.261 4.601 4.340 0.000 0.000 0.279 285 R C 0.282 176.434 176.300 -0.246 0.000 0.953 285 R CA 0.162 56.180 56.100 -0.137 0.000 1.088 285 R CB 0.641 30.900 30.300 -0.070 0.000 1.197 285 R HN 0.355 nan 8.270 nan 0.000 0.536 286 K N -0.354 119.912 120.400 -0.223 0.000 2.280 286 K HA 0.410 4.730 4.320 0.000 0.000 0.234 286 K C -1.029 175.330 176.600 -0.402 0.000 1.028 286 K CA -0.675 55.477 56.287 -0.226 0.000 0.882 286 K CB 1.510 34.022 32.500 0.021 0.000 1.194 286 K HN -0.190 nan 8.250 nan 0.000 0.458 287 Y N 0.162 120.527 120.300 0.109 0.000 2.338 287 Y HA 0.265 4.815 4.550 -0.000 0.000 0.328 287 Y C -0.380 175.565 175.900 0.076 0.000 0.965 287 Y CA -1.020 57.137 58.100 0.095 0.000 1.208 287 Y CB 1.555 40.059 38.460 0.073 0.000 1.132 287 Y HN 0.088 nan 8.280 nan 0.000 0.469 288 V N 3.222 123.249 119.914 0.187 0.000 2.498 288 V HA 0.286 4.406 4.120 0.000 0.000 0.279 288 V C 0.039 176.202 176.094 0.114 0.000 1.048 288 V CA -0.202 62.163 62.300 0.109 0.000 0.967 288 V CB 1.430 33.282 31.823 0.049 0.000 0.988 288 V HN 0.829 nan 8.190 nan 0.000 0.473 289 T N 2.625 117.227 114.554 0.081 0.000 3.401 289 T HA 0.137 4.487 4.350 0.000 0.000 0.341 289 T C 0.134 174.855 174.700 0.035 0.000 1.674 289 T CA -0.209 61.928 62.100 0.063 0.000 1.600 289 T CB 0.425 69.330 68.868 0.061 0.000 0.974 289 T HN 0.769 nan 8.240 nan 0.000 0.672 290 T N 2.176 116.743 114.554 0.021 0.000 2.779 290 T HA 0.542 4.892 4.350 0.000 0.000 0.296 290 T C 0.311 174.994 174.700 -0.029 0.000 0.938 290 T CA -0.514 61.587 62.100 0.002 0.000 1.119 290 T CB 0.052 68.916 68.868 -0.006 0.000 0.891 290 T HN 0.517 nan 8.240 nan 0.000 0.526 291 A N 6.828 129.631 122.820 -0.030 0.000 2.252 291 A HA 0.629 4.949 4.320 0.000 0.000 0.309 291 A C 0.012 177.481 177.584 -0.192 0.000 1.285 291 A CA -0.799 51.166 52.037 -0.121 0.000 0.900 291 A CB 0.309 19.290 19.000 -0.032 0.000 1.157 291 A HN 0.973 nan 8.150 nan 0.000 0.536 292 M N 2.729 122.126 119.600 -0.339 0.000 2.423 292 M HA 0.737 5.217 4.480 0.000 0.000 0.335 292 M C -1.885 174.060 176.300 -0.591 0.000 1.177 292 M CA -0.443 54.691 55.300 -0.277 0.000 1.038 292 M CB 0.961 33.465 32.600 -0.160 0.000 1.641 292 M HN 0.572 nan 8.290 nan 0.000 0.455 293 F N 3.656 123.583 119.950 -0.038 0.000 2.499 293 F HA 0.547 5.073 4.527 -0.001 0.000 0.333 293 F C -0.310 175.455 175.800 -0.059 0.000 1.138 293 F CA -0.620 57.353 58.000 -0.046 0.000 0.945 293 F CB 1.519 40.504 39.000 -0.026 0.000 1.181 293 F HN 0.441 nan 8.300 nan 0.000 0.435 294 K N 2.225 122.637 120.400 0.021 0.000 2.477 294 K HA 0.433 4.753 4.320 0.000 0.000 0.255 294 K C -0.836 175.703 176.600 -0.102 0.000 0.952 294 K CA -0.879 55.380 56.287 -0.047 0.000 0.826 294 K CB 1.745 34.181 32.500 -0.107 0.000 1.331 294 K HN 0.501 nan 8.250 nan 0.000 0.437 295 N N 1.115 119.781 118.700 -0.056 0.000 2.381 295 N HA 0.243 4.983 4.740 0.000 0.000 0.254 295 N C -0.279 175.166 175.510 -0.110 0.000 1.264 295 N CA 0.216 53.254 53.050 -0.020 0.000 0.942 295 N CB 0.258 38.777 38.487 0.053 0.000 1.190 295 N HN 0.287 nan 8.380 nan 0.000 0.495 296 F N -0.089 119.873 119.950 0.020 0.000 2.355 296 F HA 0.301 4.828 4.527 0.000 0.000 0.340 296 F C 1.019 176.825 175.800 0.010 0.000 1.067 296 F CA 0.006 58.014 58.000 0.013 0.000 1.116 296 F CB 0.613 39.621 39.000 0.013 0.000 1.582 296 F HN 0.363 nan 8.300 nan 0.000 0.512 297 D N 0.000 120.563 120.400 0.271 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.080 54.000 0.133 0.000 0.868 297 D CB 0.000 40.853 40.800 0.089 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683