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 2ooy_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 0.000 175.887 176.000 -0.189 0.000 1.003 207 Q CA 0.000 55.749 55.803 -0.089 0.000 1.022 207 Q CB 0.000 28.672 28.738 -0.110 0.000 1.108 208 Y N 2.073 122.376 120.300 0.004 0.000 2.804 208 Y HA 0.381 4.930 4.550 -0.002 0.000 0.330 208 Y C 0.410 176.312 175.900 0.003 0.000 1.092 208 Y CA -0.049 58.053 58.100 0.003 0.000 1.315 208 Y CB 1.259 39.719 38.460 -0.000 0.000 1.188 208 Y HN 0.049 nan 8.280 nan 0.000 0.512 209 S N 1.040 116.790 115.700 0.082 0.000 2.626 209 S HA 0.169 4.638 4.470 -0.002 0.000 0.257 209 S C 1.123 175.771 174.600 0.081 0.000 1.288 209 S CA 0.320 58.559 58.200 0.065 0.000 0.980 209 S CB 0.671 63.887 63.200 0.026 0.000 0.975 209 S HN 0.696 nan 8.310 nan 0.000 0.577 210 T N -1.454 113.130 114.554 0.050 0.000 3.262 210 T HA 0.359 4.709 4.350 -0.002 0.000 0.300 210 T C -0.737 173.975 174.700 0.020 0.000 0.959 210 T CA -0.521 61.603 62.100 0.040 0.000 0.936 210 T CB -0.532 68.355 68.868 0.032 0.000 1.169 210 T HN 0.759 nan 8.240 nan 0.000 0.532 211 E N 1.629 121.836 120.200 0.013 0.000 2.302 211 E HA 0.490 4.839 4.350 -0.002 0.000 0.263 211 E C -0.687 175.903 176.600 -0.017 0.000 0.897 211 E CA -1.239 55.161 56.400 -0.001 0.000 0.809 211 E CB 1.578 31.280 29.700 0.005 0.000 1.270 211 E HN 0.286 nan 8.360 nan 0.000 0.410 212 I N 2.248 122.797 120.570 -0.035 0.000 2.906 212 I HA 0.026 4.195 4.170 -0.002 0.000 0.301 212 I C -2.272 173.785 176.117 -0.100 0.000 1.221 212 I CA -0.847 60.410 61.300 -0.072 0.000 1.435 212 I CB -0.077 37.875 38.000 -0.081 0.000 1.345 212 I HN 0.375 nan 8.210 nan 0.000 0.558 213 P HA 0.006 nan 4.420 nan 0.000 0.266 213 P C 0.200 177.353 177.300 -0.244 0.000 1.186 213 P CA 0.496 63.486 63.100 -0.184 0.000 0.767 213 P CB 0.535 32.001 31.700 -0.390 0.000 0.820 214 A N 3.265 126.056 122.820 -0.049 0.000 1.877 214 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 214 A C 1.800 179.363 177.584 -0.036 0.000 1.186 214 A CA 1.821 53.858 52.037 -0.001 0.000 0.620 214 A CB -1.574 17.482 19.000 0.092 0.000 0.822 214 A HN 0.675 nan 8.150 nan 0.000 0.443 215 F N -0.005 119.944 119.950 -0.001 0.000 2.134 215 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 215 F C 1.733 177.532 175.800 -0.000 0.000 1.097 215 F CA 1.044 59.044 58.000 -0.001 0.000 1.264 215 F CB -1.113 37.885 39.000 -0.002 0.000 1.001 215 F HN 0.091 nan 8.300 nan 0.000 0.479 216 L N 0.965 121.684 121.223 -0.841 0.000 2.127 216 L HA -0.175 4.164 4.340 -0.002 0.000 0.211 216 L C 2.668 179.405 176.870 -0.223 0.000 1.089 216 L CA 1.677 56.223 54.840 -0.491 0.000 0.757 216 L CB -1.337 40.369 42.059 -0.589 0.000 0.899 216 L HN 0.558 nan 8.230 nan 0.000 0.434 217 T N -1.746 112.691 114.554 -0.195 0.000 3.101 217 T HA -0.128 4.222 4.350 -0.002 0.000 0.214 217 T C 1.482 176.149 174.700 -0.055 0.000 1.259 217 T CA 0.832 62.870 62.100 -0.104 0.000 1.832 217 T CB -0.654 68.168 68.868 -0.076 0.000 1.077 217 T HN 0.427 nan 8.240 nan 0.000 0.356 218 S N 2.178 117.860 115.700 -0.029 0.000 2.329 218 S HA 0.230 4.699 4.470 -0.002 0.000 0.234 218 S C 0.341 174.940 174.600 -0.002 0.000 1.288 218 S CA -0.558 57.635 58.200 -0.012 0.000 0.988 218 S CB -0.809 62.389 63.200 -0.005 0.000 0.924 218 S HN 0.692 nan 8.310 nan 0.000 0.479 219 N N 0.150 118.852 118.700 0.004 0.000 2.492 219 N HA 0.442 5.181 4.740 -0.002 0.000 0.289 219 N C -0.863 174.655 175.510 0.014 0.000 1.133 219 N CA 0.164 53.218 53.050 0.007 0.000 0.961 219 N CB 0.609 39.098 38.487 0.004 0.000 1.186 219 N HN 0.679 nan 8.380 nan 0.000 0.493 220 T N 0.859 115.422 114.554 0.014 0.000 3.626 220 T HA -0.152 4.197 4.350 -0.002 0.000 0.393 220 T C 0.996 175.714 174.700 0.030 0.000 0.765 220 T CA 0.208 62.320 62.100 0.020 0.000 2.006 220 T CB -0.822 68.058 68.868 0.019 0.000 1.739 220 T HN 0.473 nan 8.240 nan 0.000 0.720 221 L N 0.522 121.761 121.223 0.027 0.000 2.275 221 L HA -0.024 4.315 4.340 -0.002 0.000 0.215 221 L C 1.353 178.251 176.870 0.047 0.000 1.119 221 L CA 1.693 56.556 54.840 0.038 0.000 0.790 221 L CB -0.380 41.687 42.059 0.013 0.000 0.919 221 L HN 0.496 nan 8.230 nan 0.000 0.443 222 Q N 1.814 121.633 119.800 0.033 0.000 3.107 222 Q HA 0.123 4.462 4.340 -0.002 0.000 0.268 222 Q C -0.337 175.682 176.000 0.032 0.000 1.382 222 Q CA 0.351 56.173 55.803 0.031 0.000 0.927 222 Q CB 0.213 28.963 28.738 0.021 0.000 1.755 222 Q HN 0.445 nan 8.270 nan 0.000 0.545 223 E N -0.062 120.164 120.200 0.043 0.000 1.659 223 E HA 0.153 4.502 4.350 -0.002 0.000 0.189 223 E C -1.050 175.574 176.600 0.040 0.000 1.829 223 E CA -0.821 55.600 56.400 0.036 0.000 1.111 223 E CB 0.166 29.883 29.700 0.029 0.000 1.579 223 E HN 0.274 nan 8.360 nan 0.000 0.656 224 L N 2.717 123.955 121.223 0.025 0.000 3.272 224 L HA -0.081 4.258 4.340 -0.002 0.000 0.312 224 L C 0.235 177.099 176.870 -0.011 0.000 1.180 224 L CA 1.637 56.479 54.840 0.004 0.000 1.192 224 L CB -1.589 40.465 42.059 -0.008 0.000 1.558 224 L HN 0.624 nan 8.230 nan 0.000 0.409 225 K N 3.484 123.884 120.400 -0.000 0.000 6.492 225 K HA 0.024 4.343 4.320 -0.002 0.000 0.698 225 K C -0.687 175.918 176.600 0.009 0.000 1.107 225 K CA -0.527 55.755 56.287 -0.009 0.000 1.068 225 K CB 0.052 32.529 32.500 -0.038 0.000 1.867 225 K HN 0.166 nan 8.250 nan 0.000 0.971 226 L N 1.369 122.601 121.223 0.015 0.000 2.686 226 L HA 0.015 4.354 4.340 -0.002 0.000 0.487 226 L C -2.650 174.230 176.870 0.016 0.000 1.056 226 L CA -0.231 54.623 54.840 0.023 0.000 1.169 226 L CB -1.041 41.030 42.059 0.020 0.000 1.770 226 L HN 0.566 nan 8.230 nan 0.000 0.508 227 P HA 0.269 nan 4.420 nan 0.000 0.268 227 P C 0.008 177.322 177.300 0.022 0.000 1.204 227 P CA 0.153 63.261 63.100 0.013 0.000 0.768 227 P CB 0.800 32.507 31.700 0.012 0.000 0.842 228 K N 3.350 123.760 120.400 0.018 0.000 2.095 228 K HA 0.471 4.790 4.320 -0.002 0.000 0.252 228 K C -2.043 174.569 176.600 0.020 0.000 0.977 228 K CA -2.133 54.166 56.287 0.020 0.000 0.900 228 K CB -0.356 32.153 32.500 0.015 0.000 1.060 228 K HN 0.354 nan 8.250 nan 0.000 0.449 229 P HA 0.157 nan 4.420 nan 0.000 0.270 229 P C -2.264 175.047 177.300 0.018 0.000 1.223 229 P CA -0.814 62.298 63.100 0.021 0.000 0.785 229 P CB -0.411 31.302 31.700 0.021 0.000 0.923 230 P HA 0.077 nan 4.420 nan 0.000 0.285 230 P C -0.096 177.215 177.300 0.018 0.000 1.282 230 P CA -0.204 62.907 63.100 0.017 0.000 0.778 230 P CB 0.279 31.990 31.700 0.019 0.000 1.222 231 S N -0.947 114.763 115.700 0.017 0.000 2.638 231 S HA 0.331 4.800 4.470 -0.002 0.000 0.298 231 S C -0.405 174.206 174.600 0.019 0.000 1.111 231 S CA -0.750 57.460 58.200 0.017 0.000 1.027 231 S CB 0.181 63.389 63.200 0.014 0.000 1.064 231 S HN 0.373 nan 8.310 nan 0.000 0.525 232 L N 5.188 126.422 121.223 0.018 0.000 2.638 232 L HA 0.327 4.666 4.340 -0.002 0.000 0.273 232 L C -2.213 174.669 176.870 0.020 0.000 1.147 232 L CA -1.188 53.663 54.840 0.018 0.000 0.941 232 L CB -0.279 41.788 42.059 0.014 0.000 1.251 232 L HN 0.458 nan 8.230 nan 0.000 0.479 233 P HA 0.213 nan 4.420 nan 0.000 0.271 233 P C -2.007 175.315 177.300 0.038 0.000 1.218 233 P CA -1.150 61.970 63.100 0.033 0.000 0.780 233 P CB 0.081 31.805 31.700 0.040 0.000 0.901 234 P HA -0.231 nan 4.420 nan 0.000 0.216 234 P C 1.418 178.756 177.300 0.063 0.000 1.154 234 P CA 1.559 64.689 63.100 0.050 0.000 0.865 234 P CB -0.268 31.472 31.700 0.065 0.000 0.789 235 H N -0.857 118.201 119.070 -0.020 0.000 2.421 235 H HA -0.022 4.533 4.556 -0.001 0.000 0.298 235 H C 1.196 176.495 175.328 -0.047 0.000 1.087 235 H CA 0.444 56.473 56.048 -0.031 0.000 1.330 235 H CB -0.359 29.383 29.762 -0.033 0.000 1.388 235 H HN 0.068 nan 8.280 nan 0.000 0.526 236 L N 0.132 121.317 121.223 -0.063 0.000 2.416 236 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 236 L C 1.692 178.505 176.870 -0.094 0.000 1.200 236 L CA 1.068 55.848 54.840 -0.100 0.000 0.841 236 L CB 0.109 42.142 42.059 -0.043 0.000 1.299 236 L HN 0.368 nan 8.230 nan 0.000 0.538 237 E N -0.458 119.702 120.200 -0.068 0.000 4.155 237 E HA -0.228 4.121 4.350 -0.002 0.000 0.367 237 E C -0.509 176.051 176.600 -0.067 0.000 0.631 237 E CA 1.222 57.591 56.400 -0.051 0.000 1.351 237 E CB -0.535 29.143 29.700 -0.036 0.000 1.759 237 E HN 0.625 nan 8.360 nan 0.000 0.401 238 K N 0.574 120.910 120.400 -0.106 0.000 2.615 238 K HA 0.534 4.853 4.320 -0.002 0.000 0.249 238 K C -0.899 175.633 176.600 -0.113 0.000 0.977 238 K CA -0.467 55.758 56.287 -0.103 0.000 0.833 238 K CB 1.515 33.942 32.500 -0.122 0.000 1.208 238 K HN 0.079 nan 8.250 nan 0.000 0.443 239 C N 3.892 123.149 119.300 -0.072 0.000 2.401 239 C HA 0.278 4.737 4.460 -0.002 0.000 0.365 239 C C 2.251 177.207 174.990 -0.056 0.000 1.250 239 C CA -0.816 58.165 59.018 -0.062 0.000 2.131 239 C CB -0.454 27.264 27.740 -0.037 0.000 2.445 239 C HN 1.041 nan 8.230 nan 0.000 0.550 240 I N 0.663 121.199 120.570 -0.056 0.000 2.916 240 I HA -0.057 4.113 4.170 -0.002 0.000 0.267 240 I C 1.516 177.619 176.117 -0.022 0.000 1.263 240 I CA 1.516 62.791 61.300 -0.042 0.000 1.471 240 I CB -0.364 37.610 38.000 -0.045 0.000 1.089 240 I HN 0.642 nan 8.210 nan 0.000 0.468 241 L N 1.026 122.238 121.223 -0.018 0.000 2.492 241 L HA 0.125 4.464 4.340 -0.002 0.000 0.223 241 L C 0.553 177.425 176.870 0.004 0.000 1.132 241 L CA 0.326 55.163 54.840 -0.004 0.000 0.850 241 L CB -0.317 41.739 42.059 -0.006 0.000 0.966 241 L HN 0.346 nan 8.230 nan 0.000 0.454 242 N N -0.083 118.615 118.700 -0.004 0.000 3.083 242 N HA 0.076 4.815 4.740 -0.002 0.000 0.260 242 N C 0.277 175.786 175.510 -0.002 0.000 1.163 242 N CA 0.155 53.207 53.050 0.002 0.000 1.060 242 N CB 1.082 39.568 38.487 -0.002 0.000 1.345 242 N HN 0.200 nan 8.380 nan 0.000 0.515 243 S N 0.733 116.436 115.700 0.005 0.000 3.657 243 S HA 0.163 4.632 4.470 -0.002 0.000 0.183 243 S C 0.249 174.852 174.600 0.005 0.000 0.995 243 S CA -0.333 57.867 58.200 -0.000 0.000 1.333 243 S CB 0.360 63.558 63.200 -0.004 0.000 1.197 243 S HN 0.182 nan 8.310 nan 0.000 0.856 244 N N 2.430 121.136 118.700 0.009 0.000 2.421 244 N HA 0.312 5.051 4.740 -0.002 0.000 0.260 244 N C 1.153 176.676 175.510 0.021 0.000 1.173 244 N CA 0.873 53.926 53.050 0.006 0.000 0.960 244 N CB 0.763 39.254 38.487 0.007 0.000 1.273 244 N HN 0.801 nan 8.380 nan 0.000 0.497 245 T N 1.167 115.726 114.554 0.009 0.000 2.760 245 T HA -0.121 4.228 4.350 -0.002 0.000 0.269 245 T C 0.804 175.514 174.700 0.017 0.000 1.047 245 T CA 1.715 63.829 62.100 0.024 0.000 1.139 245 T CB 0.029 68.894 68.868 -0.005 0.000 0.855 245 T HN 0.533 nan 8.240 nan 0.000 0.471 246 A N 0.136 122.909 122.820 -0.079 0.000 2.295 246 A HA 0.611 4.930 4.320 -0.002 0.000 0.318 246 A C -0.443 177.092 177.584 -0.081 0.000 1.134 246 A CA -0.716 51.149 52.037 -0.287 0.000 0.827 246 A CB 0.360 19.198 19.000 -0.271 0.000 1.136 246 A HN 0.423 nan 8.150 nan 0.000 0.493 247 Y N 1.037 121.340 120.300 0.006 0.000 2.960 247 Y HA 0.422 4.971 4.550 -0.001 0.000 0.393 247 Y C 1.753 177.657 175.900 0.005 0.000 1.118 247 Y CA -0.547 57.557 58.100 0.006 0.000 1.850 247 Y CB -1.490 36.974 38.460 0.006 0.000 1.827 247 Y HN 0.765 nan 8.280 nan 0.000 0.463 248 K N 0.428 120.853 120.400 0.041 0.000 2.152 248 K HA 0.031 4.350 4.320 -0.002 0.000 0.206 248 K C 1.601 178.224 176.600 0.037 0.000 1.048 248 K CA 2.204 58.499 56.287 0.013 0.000 0.933 248 K CB -0.563 31.934 32.500 -0.005 0.000 0.721 248 K HN 0.667 nan 8.250 nan 0.000 0.447 249 E N -0.220 120.013 120.200 0.055 0.000 3.151 249 E HA 0.144 4.493 4.350 -0.002 0.000 0.246 249 E C -0.537 176.104 176.600 0.067 0.000 1.150 249 E CA 0.240 56.673 56.400 0.056 0.000 1.806 249 E CB 0.418 30.140 29.700 0.036 0.000 2.295 249 E HN 0.495 nan 8.360 nan 0.000 1.000 250 D N 1.077 121.513 120.400 0.061 0.000 2.308 250 D HA 0.192 4.831 4.640 -0.002 0.000 0.242 250 D C 0.748 177.097 176.300 0.082 0.000 1.059 250 D CA -0.316 53.721 54.000 0.063 0.000 0.830 250 D CB 1.883 42.710 40.800 0.045 0.000 1.161 250 D HN 0.377 nan 8.370 nan 0.000 0.494 251 Q N 0.644 120.508 119.800 0.107 0.000 2.482 251 Q HA -0.088 4.251 4.340 -0.002 0.000 0.209 251 Q C 1.018 177.065 176.000 0.077 0.000 0.961 251 Q CA 0.566 56.442 55.803 0.122 0.000 0.945 251 Q CB -0.001 28.847 28.738 0.184 0.000 1.012 251 Q HN 0.351 nan 8.270 nan 0.000 0.515 252 S N -0.089 115.646 115.700 0.059 0.000 2.453 252 S HA -0.007 4.462 4.470 -0.002 0.000 0.231 252 S C 0.973 175.598 174.600 0.042 0.000 1.005 252 S CA 0.170 58.398 58.200 0.046 0.000 0.949 252 S CB -0.213 63.009 63.200 0.037 0.000 0.774 252 S HN 0.243 nan 8.310 nan 0.000 0.510 253 V N 2.777 122.717 119.914 0.042 0.000 2.508 253 V HA 0.436 4.555 4.120 -0.002 0.000 0.281 253 V C -0.500 175.611 176.094 0.028 0.000 1.041 253 V CA -0.358 61.963 62.300 0.035 0.000 1.016 253 V CB 0.552 32.394 31.823 0.033 0.000 0.984 253 V HN 0.487 nan 8.190 nan 0.000 0.478 254 L N 7.211 128.448 121.223 0.023 0.000 2.323 254 L HA 0.631 4.970 4.340 -0.002 0.000 0.265 254 L C -1.993 174.871 176.870 -0.010 0.000 1.012 254 L CA -1.975 52.870 54.840 0.008 0.000 0.820 254 L CB 1.598 43.661 42.059 0.007 0.000 1.334 254 L HN 0.458 nan 8.230 nan 0.000 0.427 255 P HA 0.091 nan 4.420 nan 0.000 0.273 255 P C -1.118 176.135 177.300 -0.078 0.000 1.258 255 P CA -0.404 62.673 63.100 -0.040 0.000 0.802 255 P CB 0.279 31.958 31.700 -0.035 0.000 1.040 256 N N 0.735 119.372 118.700 -0.104 0.000 2.499 256 N HA 0.286 5.025 4.740 -0.002 0.000 0.281 256 N C -2.157 173.246 175.510 -0.178 0.000 1.098 256 N CA -1.332 51.594 53.050 -0.206 0.000 0.979 256 N CB -0.467 37.891 38.487 -0.215 0.000 1.121 256 N HN 0.337 nan 8.380 nan 0.000 0.466 257 P HA 0.164 nan 4.420 nan 0.000 0.276 257 P C -0.761 176.528 177.300 -0.018 0.000 1.252 257 P CA -0.490 62.544 63.100 -0.110 0.000 0.802 257 P CB 0.931 32.576 31.700 -0.092 0.000 1.035 258 N N 0.368 119.130 118.700 0.104 0.000 2.442 258 N HA -0.041 4.698 4.740 -0.002 0.000 0.265 258 N C 1.834 177.474 175.510 0.215 0.000 1.138 258 N CA -0.330 52.868 53.050 0.246 0.000 0.956 258 N CB 0.272 39.128 38.487 0.615 0.000 1.067 258 N HN 0.456 nan 8.380 nan 0.000 0.474 259 H N 2.802 121.902 119.070 0.050 0.000 2.460 259 H HA -0.129 4.426 4.556 -0.002 0.000 0.297 259 H C 1.440 176.816 175.328 0.080 0.000 1.103 259 H CA 1.486 57.586 56.048 0.086 0.000 1.292 259 H CB -0.450 29.367 29.762 0.092 0.000 1.376 259 H HN 0.378 nan 8.280 nan 0.000 0.531 260 V N 1.784 121.572 119.914 -0.211 0.000 2.488 260 V HA -0.038 4.081 4.120 -0.002 0.000 0.246 260 V C 2.101 178.136 176.094 -0.099 0.000 1.046 260 V CA 1.079 63.233 62.300 -0.243 0.000 1.053 260 V CB -0.417 31.276 31.823 -0.217 0.000 0.679 260 V HN 0.539 nan 8.190 nan 0.000 0.458 261 L N -0.796 120.359 121.223 -0.114 0.000 2.934 261 L HA 0.280 4.619 4.340 -0.002 0.000 0.233 261 L C 1.175 177.970 176.870 -0.125 0.000 1.358 261 L CA -0.056 54.551 54.840 -0.388 0.000 1.233 261 L CB 0.138 41.980 42.059 -0.362 0.000 1.594 261 L HN 0.156 nan 8.230 nan 0.000 0.439 262 L N 1.814 123.095 121.223 0.096 0.000 1.932 262 L HA 0.074 4.413 4.340 -0.002 0.000 0.213 262 L C 0.945 177.960 176.870 0.241 0.000 1.108 262 L CA 1.419 56.365 54.840 0.175 0.000 0.778 262 L CB -0.781 41.376 42.059 0.164 0.000 0.891 262 L HN 0.651 nan 8.230 nan 0.000 0.436 263 N N -0.260 118.591 118.700 0.253 0.000 3.124 263 N HA 0.073 4.812 4.740 -0.002 0.000 0.284 263 N C -0.900 174.670 175.510 0.099 0.000 1.209 263 N CA 0.024 53.159 53.050 0.142 0.000 1.149 263 N CB -0.229 38.291 38.487 0.056 0.000 1.434 263 N HN 0.345 nan 8.380 nan 0.000 0.529 264 H N 0.541 119.616 119.070 0.010 0.000 2.679 264 H HA 0.243 4.798 4.556 -0.002 0.000 0.367 264 H C -0.697 174.626 175.328 -0.009 0.000 1.162 264 H CA -0.977 55.072 56.048 0.001 0.000 1.181 264 H CB 2.042 31.806 29.762 0.003 0.000 1.693 264 H HN 0.167 nan 8.280 nan 0.000 0.538 265 L N 1.675 122.940 121.223 0.070 0.000 2.371 265 L HA 0.494 4.833 4.340 -0.002 0.000 0.272 265 L C -0.517 176.375 176.870 0.038 0.000 1.124 265 L CA 0.000 54.856 54.840 0.027 0.000 0.816 265 L CB 0.505 42.561 42.059 -0.005 0.000 1.129 265 L HN 0.736 nan 8.230 nan 0.000 0.448 266 A N 3.905 126.728 122.820 0.005 0.000 2.486 266 A HA 0.966 5.285 4.320 -0.002 0.000 0.300 266 A C -1.251 176.314 177.584 -0.032 0.000 1.048 266 A CA -0.015 52.018 52.037 -0.006 0.000 0.696 266 A CB 1.486 20.480 19.000 -0.010 0.000 1.278 266 A HN 1.192 nan 8.150 nan 0.000 0.405 267 A N 0.193 122.997 122.820 -0.026 0.000 2.532 267 A HA 1.064 5.383 4.320 -0.002 0.000 0.290 267 A C -0.390 177.182 177.584 -0.019 0.000 1.143 267 A CA -0.149 51.866 52.037 -0.036 0.000 0.728 267 A CB 1.532 20.520 19.000 -0.021 0.000 1.317 267 A HN 2.679 nan 8.150 nan 0.000 0.414 268 A N 0.630 123.444 122.820 -0.011 0.000 2.604 268 A HA 0.678 4.997 4.320 -0.002 0.000 0.295 268 A C -1.216 176.397 177.584 0.048 0.000 1.067 268 A CA -0.787 51.263 52.037 0.021 0.000 0.683 268 A CB 0.898 19.915 19.000 0.029 0.000 1.281 268 A HN 0.709 nan 8.150 nan 0.000 0.407 269 N N 1.385 120.120 118.700 0.058 0.000 2.518 269 N HA 0.456 5.195 4.740 -0.002 0.000 0.266 269 N C 0.156 175.721 175.510 0.092 0.000 1.196 269 N CA 0.737 53.831 53.050 0.074 0.000 0.947 269 N CB 1.225 39.750 38.487 0.062 0.000 1.098 269 N HN 0.850 nan 8.380 nan 0.000 0.450 270 T N -1.227 113.391 114.554 0.107 0.000 2.912 270 T HA 0.310 4.659 4.350 -0.002 0.000 0.288 270 T C 0.321 175.071 174.700 0.084 0.000 1.030 270 T CA -0.734 61.429 62.100 0.105 0.000 1.020 270 T CB 1.461 70.407 68.868 0.131 0.000 1.056 270 T HN 0.109 nan 8.240 nan 0.000 0.480 271 Q N 1.187 121.021 119.800 0.056 0.000 2.225 271 Q HA 0.452 4.791 4.340 -0.002 0.000 0.222 271 Q C 0.193 176.218 176.000 0.042 0.000 0.887 271 Q CA 0.284 56.114 55.803 0.044 0.000 0.958 271 Q CB -0.485 28.269 28.738 0.025 0.000 1.058 271 Q HN 0.678 nan 8.270 nan 0.000 0.459 272 L N -2.079 119.180 121.223 0.060 0.000 3.366 272 L HA 0.393 4.732 4.340 -0.002 0.000 0.304 272 L C 0.694 177.622 176.870 0.098 0.000 1.292 272 L CA -0.297 54.574 54.840 0.051 0.000 1.012 272 L CB 0.501 42.565 42.059 0.009 0.000 1.414 272 L HN 0.206 nan 8.230 nan 0.000 0.603 273 G N 1.570 110.458 108.800 0.148 0.000 2.273 273 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.280 273 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.280 273 G C -0.024 175.106 174.900 0.384 0.000 1.047 273 G CA 0.590 45.825 45.100 0.225 0.000 0.869 273 G HN 0.459 nan 8.290 nan 0.000 0.502 274 V N -3.402 116.694 119.914 0.303 0.000 3.159 274 V HA 0.859 4.978 4.120 -0.002 0.000 0.308 274 V C 0.307 176.327 176.094 -0.122 0.000 1.190 274 V CA -1.782 60.584 62.300 0.109 0.000 1.037 274 V CB 2.051 33.929 31.823 0.091 0.000 1.060 274 V HN 0.316 nan 8.190 nan 0.000 0.437 275 L N 2.332 123.309 121.223 -0.411 0.000 2.350 275 L HA 0.787 5.127 4.340 -0.002 0.000 0.275 275 L C 0.500 177.294 176.870 -0.128 0.000 1.099 275 L CA -0.258 54.356 54.840 -0.375 0.000 0.808 275 L CB 1.633 43.392 42.059 -0.499 0.000 1.149 275 L HN 1.006 nan 8.230 nan 0.000 0.442 276 A N 5.808 128.565 122.820 -0.104 0.000 2.399 276 A HA 0.678 4.997 4.320 -0.002 0.000 0.327 276 A C -0.679 176.777 177.584 -0.214 0.000 1.367 276 A CA -0.422 51.515 52.037 -0.166 0.000 0.842 276 A CB 0.151 19.142 19.000 -0.016 0.000 1.142 276 A HN 0.598 nan 8.150 nan 0.000 0.495 277 L N 1.130 122.194 121.223 -0.265 0.000 2.333 277 L HA 0.837 5.176 4.340 -0.002 0.000 0.269 277 L C 0.328 177.079 176.870 -0.198 0.000 1.010 277 L CA -0.635 54.094 54.840 -0.185 0.000 0.818 277 L CB 2.189 44.163 42.059 -0.141 0.000 1.306 277 L HN 0.567 nan 8.230 nan 0.000 0.430 278 S N 0.882 116.506 115.700 -0.126 0.000 2.556 278 S HA 0.934 5.403 4.470 -0.002 0.000 0.271 278 S C -1.664 172.908 174.600 -0.047 0.000 1.135 278 S CA -0.190 57.948 58.200 -0.102 0.000 0.858 278 S CB 2.074 65.219 63.200 -0.092 0.000 1.114 278 S HN 0.887 nan 8.310 nan 0.000 0.468 279 A N 1.984 124.789 122.820 -0.026 0.000 2.582 279 A HA 0.637 4.956 4.320 -0.002 0.000 0.297 279 A C -0.832 176.774 177.584 0.036 0.000 1.059 279 A CA -0.629 51.417 52.037 0.014 0.000 0.705 279 A CB 1.322 20.331 19.000 0.015 0.000 1.279 279 A HN 0.637 nan 8.150 nan 0.000 0.404 280 T N 2.077 116.673 114.554 0.070 0.000 2.743 280 T HA 0.597 4.946 4.350 -0.002 0.000 0.293 280 T C 0.131 174.909 174.700 0.129 0.000 0.945 280 T CA 0.226 62.390 62.100 0.107 0.000 1.030 280 T CB 1.008 69.950 68.868 0.123 0.000 0.912 280 T HN 0.773 nan 8.240 nan 0.000 0.483 281 T N 2.090 116.715 114.554 0.119 0.000 2.926 281 T HA 0.518 4.867 4.350 -0.002 0.000 0.289 281 T C -0.685 174.046 174.700 0.051 0.000 1.054 281 T CA -0.968 61.187 62.100 0.091 0.000 1.015 281 T CB 1.099 69.996 68.868 0.048 0.000 1.167 281 T HN 0.493 nan 8.240 nan 0.000 0.526 282 R N 2.597 123.059 120.500 -0.064 0.000 2.229 282 R HA 0.279 4.618 4.340 -0.002 0.000 0.332 282 R C -1.683 174.514 176.300 -0.172 0.000 0.989 282 R CA -0.470 55.440 56.100 -0.316 0.000 0.842 282 R CB 0.377 30.463 30.300 -0.357 0.000 1.119 282 R HN 0.759 nan 8.270 nan 0.000 0.456 283 Y N 6.913 127.068 120.300 -0.242 0.000 2.335 283 Y HA 0.192 4.741 4.550 -0.002 0.000 0.339 283 Y C 0.512 176.338 175.900 -0.125 0.000 0.987 283 Y CA 0.114 58.101 58.100 -0.188 0.000 1.140 283 Y CB 0.347 38.736 38.460 -0.117 0.000 1.173 283 Y HN 0.870 nan 8.280 nan 0.000 0.486 284 H N 2.554 121.306 119.070 -0.530 0.000 1.452 284 H HA -0.297 4.258 4.556 -0.001 0.000 0.090 284 H C 0.746 175.974 175.328 -0.166 0.000 0.942 284 H CA 1.904 57.773 56.048 -0.298 0.000 1.901 284 H CB -0.395 29.256 29.762 -0.186 0.000 2.257 284 H HN 0.616 nan 8.280 nan 0.000 0.961 285 R N 2.638 123.198 120.500 0.101 0.000 2.543 285 R HA 0.345 4.684 4.340 -0.002 0.000 0.323 285 R C 0.381 176.687 176.300 0.010 0.000 1.002 285 R CA 0.171 56.281 56.100 0.016 0.000 1.106 285 R CB 0.646 30.975 30.300 0.048 0.000 1.280 285 R HN 0.378 nan 8.270 nan 0.000 0.549 286 K N -0.695 119.704 120.400 -0.002 0.000 2.349 286 K HA 0.488 4.807 4.320 -0.002 0.000 0.243 286 K C -1.188 175.384 176.600 -0.047 0.000 1.058 286 K CA -0.729 55.621 56.287 0.106 0.000 0.871 286 K CB 1.848 34.448 32.500 0.166 0.000 1.337 286 K HN -0.215 nan 8.250 nan 0.000 0.469 287 Y N 0.151 120.512 120.300 0.102 0.000 2.317 287 Y HA 0.212 4.761 4.550 -0.002 0.000 0.325 287 Y C -0.826 175.109 175.900 0.058 0.000 1.066 287 Y CA -0.918 57.231 58.100 0.083 0.000 1.203 287 Y CB 1.529 40.028 38.460 0.065 0.000 1.127 287 Y HN 0.097 nan 8.280 nan 0.000 0.451 288 V N 2.953 122.960 119.914 0.155 0.000 2.488 288 V HA 0.258 4.377 4.120 -0.002 0.000 0.277 288 V C 0.183 176.336 176.094 0.099 0.000 1.046 288 V CA -0.190 62.165 62.300 0.092 0.000 0.986 288 V CB 1.148 32.993 31.823 0.037 0.000 0.989 288 V HN 0.760 nan 8.190 nan 0.000 0.475 289 T N 3.955 118.553 114.554 0.072 0.000 2.929 289 T HA 0.270 4.619 4.350 -0.002 0.000 0.331 289 T C 0.323 175.030 174.700 0.012 0.000 1.120 289 T CA -0.322 61.807 62.100 0.048 0.000 0.973 289 T CB 0.303 69.195 68.868 0.039 0.000 1.036 289 T HN 0.777 nan 8.240 nan 0.000 0.502 290 T N 2.572 117.126 114.554 -0.001 0.000 2.913 290 T HA 0.583 4.932 4.350 -0.002 0.000 0.297 290 T C 0.228 174.883 174.700 -0.074 0.000 1.029 290 T CA -0.785 61.296 62.100 -0.030 0.000 1.104 290 T CB 0.982 69.833 68.868 -0.029 0.000 0.964 290 T HN 0.615 nan 8.240 nan 0.000 0.532 291 A N 3.572 126.320 122.820 -0.121 0.000 2.569 291 A HA 0.597 4.916 4.320 -0.002 0.000 0.282 291 A C -0.431 176.907 177.584 -0.411 0.000 1.165 291 A CA -0.716 51.171 52.037 -0.251 0.000 0.747 291 A CB 0.723 19.583 19.000 -0.234 0.000 1.215 291 A HN 0.888 nan 8.150 nan 0.000 0.431 292 M N 2.474 121.837 119.600 -0.395 0.000 2.318 292 M HA 0.704 5.183 4.480 -0.002 0.000 0.347 292 M C -1.661 174.313 176.300 -0.543 0.000 1.175 292 M CA -0.461 54.647 55.300 -0.320 0.000 1.075 292 M CB 0.556 33.063 32.600 -0.154 0.000 1.614 292 M HN 0.541 nan 8.290 nan 0.000 0.456 293 F N 4.681 124.608 119.950 -0.038 0.000 2.313 293 F HA 0.432 4.957 4.527 -0.002 0.000 0.369 293 F C 0.252 176.017 175.800 -0.058 0.000 1.109 293 F CA -0.481 57.489 58.000 -0.050 0.000 1.132 293 F CB 0.507 39.486 39.000 -0.034 0.000 1.291 293 F HN 0.462 nan 8.300 nan 0.000 0.496 294 K N 1.803 122.212 120.400 0.016 0.000 2.095 294 K HA 0.262 4.581 4.320 -0.002 0.000 0.252 294 K C -0.010 176.570 176.600 -0.033 0.000 0.977 294 K CA -0.911 55.363 56.287 -0.023 0.000 0.900 294 K CB 0.825 33.278 32.500 -0.078 0.000 1.060 294 K HN 0.419 nan 8.250 nan 0.000 0.449 295 N N 1.798 120.495 118.700 -0.005 0.000 2.492 295 N HA -0.027 4.712 4.740 -0.002 0.000 0.260 295 N C 0.752 176.267 175.510 0.010 0.000 1.215 295 N CA 0.318 53.384 53.050 0.026 0.000 0.923 295 N CB 0.300 38.818 38.487 0.052 0.000 1.092 295 N HN 0.508 nan 8.380 nan 0.000 0.448 296 F N 1.550 121.518 119.950 0.029 0.000 2.134 296 F HA -0.211 4.315 4.527 -0.000 0.000 0.299 296 F C 0.469 176.279 175.800 0.016 0.000 1.097 296 F CA 1.440 59.454 58.000 0.023 0.000 1.264 296 F CB 0.319 39.332 39.000 0.021 0.000 1.001 296 F HN 0.486 nan 8.300 nan 0.000 0.479 297 D N 0.000 120.542 120.400 0.237 0.000 6.856 297 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 297 D CA 0.000 54.094 54.000 0.157 0.000 0.868 297 D CB 0.000 40.893 40.800 0.155 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683