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 1my5_1_B DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.692 174.700 -0.013 0.000 1.109 191 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 191 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 192 A N 2.432 125.245 122.820 -0.011 0.000 5.100 192 A HA 0.140 4.460 4.320 0.000 0.000 0.533 192 A C 0.059 177.634 177.584 -0.014 0.000 1.142 192 A CA 0.915 52.945 52.037 -0.011 0.000 0.463 192 A CB -0.803 18.191 19.000 -0.010 0.000 3.021 192 A HN 1.380 nan 8.150 nan 0.000 0.487 193 E N -0.180 120.012 120.200 -0.013 0.000 2.369 193 E HA 0.798 5.148 4.350 0.000 0.000 0.270 193 E C -0.887 175.703 176.600 -0.017 0.000 0.909 193 E CA -1.176 55.215 56.400 -0.016 0.000 0.775 193 E CB 1.376 31.067 29.700 -0.014 0.000 1.270 193 E HN 0.840 nan 8.360 nan 0.000 0.445 194 L N 1.449 122.659 121.223 -0.021 0.000 2.309 194 L HA 0.555 4.896 4.340 0.000 0.000 0.282 194 L C -0.134 176.725 176.870 -0.019 0.000 1.036 194 L CA -0.735 54.091 54.840 -0.022 0.000 0.806 194 L CB 1.177 43.217 42.059 -0.033 0.000 1.220 194 L HN 0.589 nan 8.230 nan 0.000 0.429 195 K N 3.851 124.243 120.400 -0.014 0.000 2.553 195 K HA 0.504 4.825 4.320 0.000 0.000 0.250 195 K C -1.409 175.189 176.600 -0.003 0.000 0.953 195 K CA -0.530 55.752 56.287 -0.008 0.000 0.800 195 K CB 1.843 34.341 32.500 -0.003 0.000 1.243 195 K HN 0.526 nan 8.250 nan 0.000 0.435 196 I N 4.772 125.342 120.570 -0.000 0.000 2.352 196 I HA 0.087 4.258 4.170 0.000 0.000 0.290 196 I C 0.797 176.926 176.117 0.019 0.000 1.036 196 I CA -0.666 60.641 61.300 0.011 0.000 1.336 196 I CB 1.002 39.009 38.000 0.012 0.000 1.407 196 I HN 0.792 nan 8.210 nan 0.000 0.497 197 C N 4.916 124.232 119.300 0.026 0.000 2.518 197 C HA 0.243 4.703 4.460 0.000 0.000 0.283 197 C C 1.154 176.164 174.990 0.033 0.000 1.351 197 C CA 0.087 59.121 59.018 0.027 0.000 1.745 197 C CB -0.324 27.432 27.740 0.027 0.000 2.107 197 C HN 0.728 nan 8.230 nan 0.000 0.502 198 R N -0.321 120.206 120.500 0.045 0.000 2.664 198 R HA 0.515 4.856 4.340 0.000 0.000 0.266 198 R C -2.001 174.341 176.300 0.070 0.000 1.046 198 R CA -0.068 56.061 56.100 0.049 0.000 0.885 198 R CB 1.813 32.138 30.300 0.041 0.000 1.254 198 R HN 0.177 nan 8.270 nan 0.000 0.465 199 V N 0.724 120.681 119.914 0.072 0.000 3.078 199 V HA 0.469 4.589 4.120 0.000 0.000 0.311 199 V C 0.485 176.621 176.094 0.070 0.000 1.138 199 V CA -0.738 61.618 62.300 0.093 0.000 1.007 199 V CB 2.060 33.954 31.823 0.118 0.000 1.045 199 V HN 0.982 nan 8.190 nan 0.000 0.432 200 N N 1.393 120.138 118.700 0.075 0.000 2.416 200 N HA -0.008 4.732 4.740 0.000 0.000 0.177 200 N C 0.449 175.973 175.510 0.022 0.000 1.036 200 N CA 0.676 53.739 53.050 0.022 0.000 0.901 200 N CB 0.217 38.696 38.487 -0.012 0.000 0.976 200 N HN 0.977 nan 8.380 nan 0.000 0.444 201 R N -0.930 119.606 120.500 0.060 0.000 2.663 201 R HA 0.300 4.640 4.340 0.000 0.000 0.267 201 R C -1.610 174.760 176.300 0.117 0.000 1.038 201 R CA -0.732 55.399 56.100 0.053 0.000 0.886 201 R CB 0.300 30.622 30.300 0.038 0.000 1.249 201 R HN -0.008 nan 8.270 nan 0.000 0.463 202 N N -0.189 118.523 118.700 0.020 0.000 2.365 202 N HA 0.109 4.850 4.740 0.000 0.000 0.257 202 N C -1.337 173.845 175.510 -0.546 0.000 1.287 202 N CA -0.270 52.779 53.050 -0.002 0.000 0.882 202 N CB 1.090 39.587 38.487 0.017 0.000 1.250 202 N HN 0.693 nan 8.380 nan 0.000 0.507 203 S N -2.172 113.143 115.700 -0.640 0.000 2.550 203 S HA 0.916 5.386 4.470 0.000 0.000 0.270 203 S C -0.477 173.817 174.600 -0.511 0.000 1.145 203 S CA -0.310 57.345 58.200 -0.910 0.000 0.852 203 S CB 1.962 64.894 63.200 -0.446 0.000 1.119 203 S HN 0.518 nan 8.310 nan 0.000 0.465 204 G N 0.282 108.836 108.800 -0.411 0.000 2.550 204 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 204 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 204 G C -1.029 173.913 174.900 0.069 0.000 1.402 204 G CA -0.218 44.873 45.100 -0.014 0.000 0.784 204 G HN 1.176 nan 8.290 nan 0.000 0.482 205 S N -1.256 114.528 115.700 0.140 0.000 2.562 205 S HA 0.189 4.659 4.470 0.000 0.000 0.281 205 S C 1.917 176.712 174.600 0.325 0.000 1.333 205 S CA 0.068 58.367 58.200 0.166 0.000 1.052 205 S CB 0.010 63.275 63.200 0.109 0.000 0.884 205 S HN 1.539 nan 8.310 nan 0.000 0.506 206 C N 4.832 124.276 119.300 0.239 0.000 2.449 206 C HA 0.145 4.605 4.460 0.000 0.000 0.283 206 C C 2.001 177.023 174.990 0.053 0.000 1.453 206 C CA -0.097 59.007 59.018 0.143 0.000 1.779 206 C CB -1.873 25.899 27.740 0.054 0.000 1.779 206 C HN 0.832 nan 8.230 nan 0.000 0.546 207 L N 1.378 122.655 121.223 0.089 0.000 2.554 207 L HA 0.289 4.629 4.340 0.000 0.000 0.226 207 L C 1.763 178.682 176.870 0.082 0.000 1.137 207 L CA 0.822 55.695 54.840 0.055 0.000 0.863 207 L CB -1.199 40.888 42.059 0.048 0.000 0.985 207 L HN 0.715 nan 8.230 nan 0.000 0.451 208 G N -0.128 108.768 108.800 0.160 0.000 2.750 208 G HA2 -0.036 3.925 3.960 0.000 0.000 0.228 208 G HA3 -0.036 3.925 3.960 0.000 0.000 0.228 208 G C 0.647 175.619 174.900 0.120 0.000 1.367 208 G CA -0.295 44.911 45.100 0.177 0.000 0.871 208 G HN 0.634 nan 8.290 nan 0.000 0.560 209 G N -1.573 107.287 108.800 0.100 0.000 2.157 209 G HA2 -0.155 3.806 3.960 0.000 0.000 0.248 209 G HA3 -0.155 3.806 3.960 0.000 0.000 0.248 209 G C 0.070 175.011 174.900 0.068 0.000 0.979 209 G CA 1.119 46.266 45.100 0.078 0.000 0.650 209 G HN 1.234 nan 8.290 nan 0.000 0.529 210 D N 0.731 121.174 120.400 0.072 0.000 2.304 210 D HA 0.374 5.014 4.640 0.000 0.000 0.250 210 D C 0.406 176.708 176.300 0.004 0.000 1.107 210 D CA -0.069 53.963 54.000 0.054 0.000 0.885 210 D CB 1.340 42.192 40.800 0.087 0.000 1.192 210 D HN 0.481 nan 8.370 nan 0.000 0.436 211 E N 2.209 122.412 120.200 0.006 0.000 2.259 211 E HA 0.205 4.555 4.350 0.000 0.000 0.281 211 E C -0.619 175.942 176.600 -0.065 0.000 1.037 211 E CA -0.527 55.854 56.400 -0.032 0.000 0.854 211 E CB 0.542 30.282 29.700 0.066 0.000 1.051 211 E HN 0.258 nan 8.360 nan 0.000 0.409 212 I N 4.894 125.262 120.570 -0.337 0.000 2.433 212 I HA 0.283 4.453 4.170 0.000 0.000 0.292 212 I C -0.649 175.289 176.117 -0.298 0.000 1.001 212 I CA -0.667 60.410 61.300 -0.372 0.000 1.119 212 I CB 0.886 38.367 38.000 -0.865 0.000 1.289 212 I HN 0.514 nan 8.210 nan 0.000 0.438 213 F N 6.098 125.923 119.950 -0.208 0.000 2.404 213 F HA 0.490 5.017 4.527 0.000 0.000 0.354 213 F C 0.038 175.810 175.800 -0.046 0.000 1.122 213 F CA -0.561 57.373 58.000 -0.110 0.000 1.080 213 F CB 1.436 40.394 39.000 -0.071 0.000 1.131 213 F HN 0.235 nan 8.300 nan 0.000 0.471 214 L N 5.740 127.016 121.223 0.088 0.000 2.349 214 L HA 0.571 4.911 4.340 0.000 0.000 0.278 214 L C -1.449 175.470 176.870 0.081 0.000 0.996 214 L CA -0.533 54.377 54.840 0.117 0.000 0.825 214 L CB 0.995 43.169 42.059 0.192 0.000 1.243 214 L HN 0.465 nan 8.230 nan 0.000 0.412 215 L N 5.471 126.744 121.223 0.083 0.000 2.289 215 L HA 0.566 4.906 4.340 0.000 0.000 0.285 215 L C -0.163 176.734 176.870 0.045 0.000 1.049 215 L CA -0.623 54.258 54.840 0.068 0.000 0.804 215 L CB 1.196 43.299 42.059 0.073 0.000 1.195 215 L HN 0.767 nan 8.230 nan 0.000 0.428 216 C N -0.668 118.651 119.300 0.033 0.000 3.318 216 C HA 0.622 5.082 4.460 0.000 0.000 0.329 216 C C -0.316 174.683 174.990 0.015 0.000 1.449 216 C CA -1.046 57.983 59.018 0.018 0.000 1.397 216 C CB 1.740 29.482 27.740 0.004 0.000 1.810 216 C HN 0.633 nan 8.230 nan 0.000 0.449 217 D N 0.722 121.126 120.400 0.007 0.000 2.377 217 D HA 0.235 4.875 4.640 0.000 0.000 0.245 217 D C -0.172 176.129 176.300 0.002 0.000 1.196 217 D CA -0.053 53.949 54.000 0.005 0.000 0.962 217 D CB 0.592 41.392 40.800 0.001 0.000 1.127 217 D HN 0.697 nan 8.370 nan 0.000 0.471 218 K N 0.590 120.990 120.400 0.000 0.000 2.511 218 K HA 0.084 4.405 4.320 0.000 0.000 0.277 218 K C -0.497 176.102 176.600 -0.003 0.000 1.025 218 K CA 0.099 56.384 56.287 -0.003 0.000 1.112 218 K CB -0.045 32.452 32.500 -0.004 0.000 0.859 218 K HN 0.272 nan 8.250 nan 0.000 0.485 219 V N 0.757 120.671 119.914 -0.001 0.000 3.141 219 V HA 0.442 4.562 4.120 0.000 0.000 0.312 219 V C -1.287 174.813 176.094 0.009 0.000 1.157 219 V CA -1.138 61.165 62.300 0.003 0.000 1.041 219 V CB 2.075 33.902 31.823 0.006 0.000 1.071 219 V HN 0.648 nan 8.190 nan 0.000 0.441 220 Q N 1.507 121.316 119.800 0.016 0.000 2.347 220 Q HA 0.326 4.667 4.340 0.000 0.000 0.262 220 Q C 0.788 176.812 176.000 0.040 0.000 0.980 220 Q CA -0.408 55.406 55.803 0.019 0.000 0.867 220 Q CB 1.918 30.662 28.738 0.011 0.000 1.242 220 Q HN 1.015 nan 8.270 nan 0.000 0.453 221 K N 1.732 122.161 120.400 0.049 0.000 2.218 221 K HA -0.200 4.120 4.320 0.000 0.000 0.205 221 K C 0.895 177.539 176.600 0.074 0.000 1.046 221 K CA 1.679 58.017 56.287 0.086 0.000 0.933 221 K CB 0.237 32.783 32.500 0.077 0.000 0.728 221 K HN 0.392 nan 8.250 nan 0.000 0.454 222 E N 0.974 121.196 120.200 0.037 0.000 2.489 222 E HA -0.067 4.283 4.350 0.000 0.000 0.193 222 E C -0.151 176.454 176.600 0.009 0.000 1.057 222 E CA 0.555 56.964 56.400 0.015 0.000 0.866 222 E CB 0.139 29.842 29.700 0.005 0.000 0.916 222 E HN 0.316 nan 8.360 nan 0.000 0.500 223 D N 0.303 120.715 120.400 0.021 0.000 2.879 223 D HA 0.343 4.984 4.640 0.000 0.000 0.351 223 D C -1.464 174.852 176.300 0.027 0.000 1.239 223 D CA -0.493 53.514 54.000 0.012 0.000 0.771 223 D CB -0.180 40.621 40.800 0.002 0.000 1.176 223 D HN 0.076 nan 8.370 nan 0.000 0.496 224 I N 0.088 120.695 120.570 0.061 0.000 2.787 224 I HA 0.452 4.622 4.170 0.000 0.000 0.294 224 I C -1.445 174.792 176.117 0.199 0.000 1.365 224 I CA -0.261 61.101 61.300 0.103 0.000 1.029 224 I CB 1.961 40.031 38.000 0.115 0.000 1.313 224 I HN -0.039 nan 8.210 nan 0.000 0.431 225 E N 4.044 124.356 120.200 0.186 0.000 2.449 225 E HA 0.724 5.074 4.350 0.000 0.000 0.278 225 E C -1.749 174.953 176.600 0.172 0.000 0.992 225 E CA -0.961 55.597 56.400 0.265 0.000 0.807 225 E CB 2.704 32.532 29.700 0.214 0.000 1.350 225 E HN 0.277 nan 8.360 nan 0.000 0.462 226 V N 1.993 121.983 119.914 0.127 0.000 2.444 226 V HA 0.347 4.467 4.120 0.000 0.000 0.294 226 V C -1.424 174.656 176.094 -0.022 0.000 1.022 226 V CA -0.697 61.507 62.300 -0.161 0.000 0.850 226 V CB 0.710 32.088 31.823 -0.742 0.000 0.992 226 V HN 0.535 nan 8.190 nan 0.000 0.426 227 Y N 4.099 124.245 120.300 -0.256 0.000 2.360 227 Y HA 0.684 5.234 4.550 0.000 0.000 0.337 227 Y C -0.449 175.277 175.900 -0.291 0.000 1.039 227 Y CA -1.094 56.904 58.100 -0.171 0.000 1.109 227 Y CB 1.848 40.230 38.460 -0.131 0.000 1.201 227 Y HN 0.522 nan 8.280 nan 0.000 0.458 228 F N 1.673 121.574 119.950 -0.082 0.000 2.467 228 F HA 0.594 5.121 4.527 0.000 0.000 0.336 228 F C -0.068 175.710 175.800 -0.037 0.000 1.123 228 F CA -0.598 57.431 58.000 0.048 0.000 0.964 228 F CB 1.933 41.057 39.000 0.207 0.000 1.136 228 F HN 0.255 nan 8.300 nan 0.000 0.447 229 T N 1.606 116.353 114.554 0.322 0.000 2.900 229 T HA 0.822 5.172 4.350 0.000 0.000 0.295 229 T C -0.264 174.713 174.700 0.462 0.000 1.044 229 T CA -1.018 61.252 62.100 0.284 0.000 0.995 229 T CB 2.007 70.984 68.868 0.182 0.000 1.072 229 T HN 0.855 nan 8.240 nan 0.000 0.473 230 G N 1.380 110.490 108.800 0.517 0.000 2.682 230 G HA2 0.688 4.648 3.960 0.000 0.000 0.290 230 G HA3 0.688 4.648 3.960 0.000 0.000 0.290 230 G C -3.270 171.840 174.900 0.351 0.000 1.425 230 G CA -1.466 43.915 45.100 0.468 0.000 0.807 230 G HN 0.466 nan 8.290 nan 0.000 0.482 231 P HA 0.276 nan 4.420 nan 0.000 0.262 231 P C 0.886 178.314 177.300 0.213 0.000 1.199 231 P CA 1.656 64.873 63.100 0.195 0.000 0.763 231 P CB 0.889 32.679 31.700 0.151 0.000 0.790 232 G N 1.304 110.208 108.800 0.173 0.000 2.203 232 G HA2 -0.223 3.737 3.960 0.000 0.000 0.263 232 G HA3 -0.223 3.737 3.960 0.000 0.000 0.263 232 G C -0.563 174.482 174.900 0.242 0.000 1.012 232 G CA -0.046 45.149 45.100 0.159 0.000 0.749 232 G HN 0.563 nan 8.290 nan 0.000 0.512 233 W N -0.040 121.293 121.300 0.056 0.000 3.372 233 W HA 0.598 5.258 4.660 0.000 0.000 0.315 233 W C -0.877 175.696 176.519 0.090 0.000 1.223 233 W CA -0.498 56.871 57.345 0.039 0.000 1.202 233 W CB 1.114 30.588 29.460 0.023 0.000 1.367 233 W HN 0.560 nan 8.180 nan 0.000 0.531 234 E N 4.002 123.633 120.200 -0.948 0.000 2.354 234 E HA 0.780 5.130 4.350 0.000 0.000 0.283 234 E C -1.851 174.047 176.600 -1.170 0.000 0.938 234 E CA -0.943 54.905 56.400 -0.920 0.000 0.777 234 E CB 1.647 31.157 29.700 -0.316 0.000 1.222 234 E HN 0.820 nan 8.360 nan 0.000 0.423 235 A N 2.895 125.063 122.820 -1.086 0.000 2.604 235 A HA 0.701 5.021 4.320 0.000 0.000 0.295 235 A C -1.205 176.083 177.584 -0.493 0.000 1.067 235 A CA -0.901 50.721 52.037 -0.693 0.000 0.683 235 A CB 1.650 20.363 19.000 -0.479 0.000 1.281 235 A HN 0.603 nan 8.150 nan 0.000 0.407 236 R N 0.280 120.544 120.500 -0.393 0.000 2.536 236 R HA 0.551 4.891 4.340 0.000 0.000 0.279 236 R C 0.652 176.959 176.300 0.012 0.000 1.001 236 R CA -0.088 55.856 56.100 -0.260 0.000 1.027 236 R CB 1.602 31.733 30.300 -0.282 0.000 1.096 236 R HN 0.919 nan 8.270 nan 0.000 0.502 237 G N 0.205 109.075 108.800 0.116 0.000 2.483 237 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 237 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 237 G C -0.462 174.594 174.900 0.260 0.000 1.248 237 G CA -0.260 44.968 45.100 0.213 0.000 0.838 237 G HN 0.379 nan 8.290 nan 0.000 0.566 238 S N 0.882 116.793 115.700 0.351 0.000 2.422 238 S HA 0.739 5.209 4.470 0.000 0.000 0.298 238 S C -0.636 174.210 174.600 0.410 0.000 1.118 238 S CA -0.756 57.591 58.200 0.245 0.000 1.083 238 S CB -0.437 62.856 63.200 0.155 0.000 0.971 238 S HN 0.852 nan 8.310 nan 0.000 0.478 239 F N 1.307 121.303 119.950 0.077 0.000 2.807 239 F HA 0.744 5.271 4.527 0.000 0.000 0.316 239 F C -0.662 175.159 175.800 0.035 0.000 1.162 239 F CA -1.019 57.026 58.000 0.074 0.000 0.910 239 F CB 0.598 39.665 39.000 0.113 0.000 1.314 239 F HN 0.427 nan 8.300 nan 0.000 0.454 240 S N -0.070 115.711 115.700 0.134 0.000 2.726 240 S HA 0.399 4.869 4.470 0.000 0.000 0.308 240 S C 0.192 174.879 174.600 0.144 0.000 1.115 240 S CA -0.625 57.580 58.200 0.008 0.000 0.965 240 S CB 1.890 65.107 63.200 0.029 0.000 1.145 240 S HN 0.832 nan 8.310 nan 0.000 0.532 241 Q N 0.149 119.990 119.800 0.067 0.000 2.181 241 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 241 Q C 2.231 178.305 176.000 0.122 0.000 0.980 241 Q CA 1.510 57.378 55.803 0.109 0.000 0.862 241 Q CB -0.602 28.166 28.738 0.050 0.000 0.905 241 Q HN 0.883 nan 8.270 nan 0.000 0.429 242 A N 1.254 124.133 122.820 0.099 0.000 2.121 242 A HA -0.157 4.164 4.320 0.000 0.000 0.218 242 A C 1.285 178.933 177.584 0.105 0.000 1.154 242 A CA 1.216 53.305 52.037 0.088 0.000 0.679 242 A CB -0.046 18.994 19.000 0.067 0.000 0.795 242 A HN 0.207 nan 8.150 nan 0.000 0.458 243 D N -0.511 119.977 120.400 0.147 0.000 2.349 243 D HA 0.093 4.733 4.640 0.000 0.000 0.215 243 D C -0.019 176.324 176.300 0.071 0.000 1.016 243 D CA 0.373 54.441 54.000 0.114 0.000 0.870 243 D CB 0.274 41.184 40.800 0.184 0.000 0.917 243 D HN 0.172 nan 8.370 nan 0.000 0.524 244 V N 1.639 121.623 119.914 0.117 0.000 2.368 244 V HA 0.053 4.173 4.120 0.000 0.000 0.266 244 V C -0.143 176.008 176.094 0.096 0.000 1.045 244 V CA -0.612 61.732 62.300 0.074 0.000 0.899 244 V CB 0.785 32.670 31.823 0.104 0.000 1.006 244 V HN 0.074 nan 8.190 nan 0.000 0.470 245 H N 6.831 125.892 119.070 -0.015 0.000 2.705 245 H HA 0.370 4.926 4.556 0.000 0.000 0.291 245 H C 0.823 176.156 175.328 0.009 0.000 1.085 245 H CA -0.395 55.653 56.048 0.001 0.000 1.357 245 H CB 0.106 29.867 29.762 -0.001 0.000 1.419 245 H HN 0.521 nan 8.280 nan 0.000 0.462 246 R N 4.203 124.490 120.500 -0.355 0.000 3.502 246 R HA -0.302 4.038 4.340 0.000 0.000 0.266 246 R C 0.225 176.455 176.300 -0.117 0.000 1.077 246 R CA 1.161 57.090 56.100 -0.284 0.000 0.718 246 R CB -2.478 27.560 30.300 -0.437 0.000 1.120 246 R HN 1.069 nan 8.270 nan 0.000 0.457 247 Q N -3.067 116.699 119.800 -0.057 0.000 2.284 247 Q HA -0.259 4.081 4.340 0.000 0.000 0.205 247 Q C 0.803 176.799 176.000 -0.006 0.000 0.682 247 Q CA 1.630 57.422 55.803 -0.019 0.000 1.401 247 Q CB -1.631 27.095 28.738 -0.020 0.000 1.643 247 Q HN 0.570 nan 8.270 nan 0.000 0.717 248 V N -5.059 114.857 119.914 0.003 0.000 3.252 248 V HA 0.825 4.946 4.120 0.000 0.000 0.320 248 V C 0.048 176.172 176.094 0.049 0.000 1.459 248 V CA 0.322 62.636 62.300 0.024 0.000 1.095 248 V CB 1.062 32.901 31.823 0.026 0.000 0.997 248 V HN 0.413 nan 8.190 nan 0.000 0.469 249 A N 0.610 123.463 122.820 0.055 0.000 2.566 249 A HA 0.878 5.199 4.320 0.000 0.000 0.297 249 A C -1.321 176.256 177.584 -0.013 0.000 1.059 249 A CA -0.474 51.594 52.037 0.051 0.000 0.691 249 A CB 1.661 20.731 19.000 0.116 0.000 1.282 249 A HN 0.341 nan 8.150 nan 0.000 0.401 250 I N 1.646 122.168 120.570 -0.081 0.000 2.533 250 I HA 0.484 4.654 4.170 0.000 0.000 0.290 250 I C -0.945 175.041 176.117 -0.218 0.000 1.056 250 I CA -1.067 60.115 61.300 -0.198 0.000 1.057 250 I CB 2.235 40.021 38.000 -0.356 0.000 1.240 250 I HN 0.322 nan 8.210 nan 0.000 0.423 251 V N 6.893 126.620 119.914 -0.312 0.000 2.357 251 V HA 0.523 4.643 4.120 0.000 0.000 0.284 251 V C -0.515 175.488 176.094 -0.153 0.000 1.018 251 V CA -0.462 61.545 62.300 -0.489 0.000 0.841 251 V CB 0.961 32.303 31.823 -0.802 0.000 0.991 251 V HN 0.611 nan 8.190 nan 0.000 0.437 252 F N 3.371 123.203 119.950 -0.197 0.000 2.692 252 F HA 0.837 5.364 4.527 0.000 0.000 0.320 252 F C -0.580 175.251 175.800 0.051 0.000 1.123 252 F CA -1.392 56.603 58.000 -0.009 0.000 0.961 252 F CB 1.511 40.523 39.000 0.019 0.000 1.383 252 F HN 0.124 nan 8.300 nan 0.000 0.483 253 R N 1.289 121.977 120.500 0.315 0.000 2.460 253 R HA 0.385 4.725 4.340 0.000 0.000 0.303 253 R C -0.608 175.872 176.300 0.301 0.000 0.968 253 R CA -0.483 55.718 56.100 0.168 0.000 0.889 253 R CB 1.743 32.128 30.300 0.141 0.000 1.123 253 R HN 0.969 nan 8.270 nan 0.000 0.455 254 T N 0.663 115.294 114.554 0.128 0.000 2.926 254 T HA 0.269 4.619 4.350 0.000 0.000 0.307 254 T C -1.928 172.794 174.700 0.037 0.000 1.059 254 T CA -1.186 60.917 62.100 0.005 0.000 1.122 254 T CB 0.835 69.614 68.868 -0.148 0.000 0.972 254 T HN 0.318 nan 8.240 nan 0.000 0.545 255 P HA 0.405 nan 4.420 nan 0.000 0.278 255 P C -2.859 174.529 177.300 0.146 0.000 1.258 255 P CA -2.172 60.977 63.100 0.081 0.000 0.811 255 P CB -0.207 31.538 31.700 0.075 0.000 1.063 256 P HA 0.125 nan 4.420 nan 0.000 0.271 256 P C -0.431 176.835 177.300 -0.057 0.000 1.218 256 P CA 0.189 63.308 63.100 0.032 0.000 0.780 256 P CB 0.068 31.779 31.700 0.019 0.000 0.901 257 Y N 2.579 122.531 120.300 -0.580 0.000 2.295 257 Y HA 0.373 4.923 4.550 0.001 0.000 0.331 257 Y C 1.615 177.092 175.900 -0.705 0.000 1.311 257 Y CA -0.411 57.009 58.100 -1.133 0.000 1.430 257 Y CB 0.483 38.024 38.460 -1.531 0.000 1.339 257 Y HN 0.496 nan 8.280 nan 0.000 0.552 258 A N 1.343 122.889 122.820 -2.123 0.000 2.019 258 A HA -0.102 4.219 4.320 0.000 0.000 0.219 258 A C 0.346 177.490 177.584 -0.733 0.000 1.164 258 A CA 1.761 53.089 52.037 -1.182 0.000 0.644 258 A CB -0.554 17.725 19.000 -1.201 0.000 0.805 258 A HN 0.647 nan 8.150 nan 0.000 0.449 259 D N -1.383 118.573 120.400 -0.741 0.000 2.453 259 D HA 0.306 4.946 4.640 0.000 0.000 0.238 259 D C -2.156 174.090 176.300 -0.090 0.000 1.088 259 D CA -2.099 51.758 54.000 -0.237 0.000 0.854 259 D CB 1.731 42.489 40.800 -0.071 0.000 1.076 259 D HN 0.042 nan 8.370 nan 0.000 0.533 260 P HA 0.026 nan 4.420 nan 0.000 0.245 260 P C 0.007 177.298 177.300 -0.014 0.000 1.212 260 P CA 0.162 63.237 63.100 -0.043 0.000 0.774 260 P CB 0.213 31.885 31.700 -0.046 0.000 0.999 261 S N -0.705 114.988 115.700 -0.012 0.000 2.422 261 S HA 0.296 4.767 4.470 0.000 0.000 0.226 261 S C -0.027 174.577 174.600 0.005 0.000 1.242 261 S CA -0.789 57.409 58.200 -0.003 0.000 1.231 261 S CB -0.650 62.545 63.200 -0.009 0.000 1.067 261 S HN -0.162 nan 8.310 nan 0.000 0.462 262 L N 2.296 123.528 121.223 0.016 0.000 2.485 262 L HA 0.276 4.616 4.340 0.000 0.000 0.275 262 L C 1.326 178.200 176.870 0.006 0.000 1.207 262 L CA 0.915 55.766 54.840 0.018 0.000 0.855 262 L CB 0.321 42.389 42.059 0.016 0.000 1.114 262 L HN 0.457 nan 8.230 nan 0.000 0.485 263 Q N 3.024 122.827 119.800 0.004 0.000 2.352 263 Q HA 0.451 4.791 4.340 0.000 0.000 0.212 263 Q C -0.220 175.777 176.000 -0.005 0.000 0.888 263 Q CA 0.504 56.307 55.803 -0.001 0.000 0.934 263 Q CB 0.790 29.529 28.738 0.000 0.000 1.093 263 Q HN 0.697 nan 8.270 nan 0.000 0.523 264 A N 0.883 123.698 122.820 -0.009 0.000 2.610 264 A HA 0.650 4.971 4.320 0.000 0.000 0.291 264 A C -2.805 174.762 177.584 -0.029 0.000 1.086 264 A CA -1.338 50.689 52.037 -0.016 0.000 0.677 264 A CB 0.862 19.855 19.000 -0.012 0.000 1.278 264 A HN -0.159 nan 8.150 nan 0.000 0.414 265 P HA 0.355 nan 4.420 nan 0.000 0.269 265 P C -0.598 176.664 177.300 -0.064 0.000 1.209 265 P CA 0.023 63.087 63.100 -0.060 0.000 0.776 265 P CB 0.670 32.331 31.700 -0.065 0.000 0.876 266 V N 0.339 120.194 119.914 -0.099 0.000 2.709 266 V HA 0.600 4.720 4.120 0.000 0.000 0.308 266 V C -0.473 175.582 176.094 -0.065 0.000 1.062 266 V CA -1.055 61.181 62.300 -0.105 0.000 0.901 266 V CB 2.204 33.876 31.823 -0.251 0.000 1.003 266 V HN 0.393 nan 8.190 nan 0.000 0.425 267 R N 2.780 123.282 120.500 0.003 0.000 2.312 267 R HA 0.813 5.153 4.340 0.000 0.000 0.311 267 R C -0.683 175.712 176.300 0.158 0.000 1.004 267 R CA -0.161 55.977 56.100 0.063 0.000 0.902 267 R CB 1.762 32.096 30.300 0.056 0.000 1.073 267 R HN 1.105 nan 8.270 nan 0.000 0.457 268 V N -0.200 119.873 119.914 0.266 0.000 3.158 268 V HA 0.653 4.773 4.120 0.000 0.000 0.311 268 V C -0.594 175.707 176.094 0.344 0.000 1.181 268 V CA -0.905 61.633 62.300 0.396 0.000 1.054 268 V CB 2.129 34.360 31.823 0.680 0.000 1.085 268 V HN 0.688 nan 8.190 nan 0.000 0.446 269 S N 1.820 117.706 115.700 0.310 0.000 2.501 269 S HA 0.716 5.187 4.470 0.000 0.000 0.301 269 S C -0.558 174.083 174.600 0.069 0.000 1.096 269 S CA -0.500 57.806 58.200 0.178 0.000 1.063 269 S CB 1.301 64.575 63.200 0.122 0.000 1.042 269 S HN 0.935 nan 8.310 nan 0.000 0.494 270 M N 3.298 122.859 119.600 -0.065 0.000 2.227 270 M HA 0.438 4.918 4.480 0.000 0.000 0.335 270 M C -1.355 174.808 176.300 -0.228 0.000 1.053 270 M CA -0.170 54.885 55.300 -0.409 0.000 0.973 270 M CB 0.905 33.238 32.600 -0.446 0.000 1.623 270 M HN 0.661 nan 8.290 nan 0.000 0.434 271 Q N 3.492 123.146 119.800 -0.243 0.000 2.416 271 Q HA 0.562 4.902 4.340 0.000 0.000 0.281 271 Q C -1.578 174.344 176.000 -0.131 0.000 1.067 271 Q CA -0.873 54.851 55.803 -0.131 0.000 0.809 271 Q CB 3.148 31.839 28.738 -0.078 0.000 1.418 271 Q HN 0.730 nan 8.270 nan 0.000 0.411 272 L N 1.525 122.688 121.223 -0.100 0.000 2.375 272 L HA 0.548 4.888 4.340 0.000 0.000 0.271 272 L C -0.152 176.664 176.870 -0.089 0.000 1.107 272 L CA -0.199 54.589 54.840 -0.086 0.000 0.806 272 L CB 0.853 42.874 42.059 -0.064 0.000 1.146 272 L HN 0.451 nan 8.230 nan 0.000 0.447 273 R N 2.589 123.040 120.500 -0.082 0.000 2.533 273 R HA 0.356 4.697 4.340 0.000 0.000 0.288 273 R C -0.997 175.247 176.300 -0.093 0.000 1.039 273 R CA -0.808 55.202 56.100 -0.150 0.000 0.909 273 R CB 1.407 31.499 30.300 -0.347 0.000 1.195 273 R HN 0.571 nan 8.270 nan 0.000 0.438 274 R N 6.444 126.890 120.500 -0.090 0.000 2.204 274 R HA 0.277 4.617 4.340 0.000 0.000 0.341 274 R C -1.700 174.556 176.300 -0.074 0.000 1.035 274 R CA -1.841 54.225 56.100 -0.056 0.000 0.887 274 R CB 0.970 31.244 30.300 -0.044 0.000 1.114 274 R HN 0.441 nan 8.270 nan 0.000 0.473 275 P HA -0.201 nan 4.420 nan 0.000 0.218 275 P C 0.874 178.145 177.300 -0.049 0.000 1.148 275 P CA 1.369 64.433 63.100 -0.060 0.000 0.822 275 P CB 0.263 31.944 31.700 -0.031 0.000 0.784 276 S N 1.503 117.181 115.700 -0.037 0.000 2.348 276 S HA -0.167 4.303 4.470 0.000 0.000 0.221 276 S C 1.603 176.182 174.600 -0.036 0.000 1.033 276 S CA 1.752 59.933 58.200 -0.031 0.000 1.010 276 S CB -1.368 61.818 63.200 -0.024 0.000 0.891 276 S HN 0.249 nan 8.310 nan 0.000 0.442 277 D N -0.084 120.291 120.400 -0.041 0.000 2.395 277 D HA 0.133 4.774 4.640 0.000 0.000 0.213 277 D C 0.458 176.725 176.300 -0.055 0.000 1.110 277 D CA -0.177 53.798 54.000 -0.042 0.000 0.835 277 D CB -0.221 40.558 40.800 -0.035 0.000 0.965 277 D HN 0.269 nan 8.370 nan 0.000 0.505 278 R N -0.371 120.085 120.500 -0.074 0.000 3.989 278 R HA -0.199 4.141 4.340 0.000 0.000 0.377 278 R C -0.064 176.173 176.300 -0.105 0.000 1.158 278 R CA 0.855 56.893 56.100 -0.103 0.000 1.035 278 R CB -2.599 27.648 30.300 -0.088 0.000 1.557 278 R HN 0.396 nan 8.270 nan 0.000 0.551 279 E N 1.223 121.373 120.200 -0.083 0.000 2.414 279 E HA 0.285 4.635 4.350 0.000 0.000 0.263 279 E C -0.157 176.387 176.600 -0.093 0.000 1.000 279 E CA 0.380 56.736 56.400 -0.073 0.000 0.914 279 E CB 0.445 30.113 29.700 -0.053 0.000 0.948 279 E HN 0.262 nan 8.360 nan 0.000 0.444 280 L N 3.007 124.180 121.223 -0.083 0.000 2.354 280 L HA 0.441 4.781 4.340 0.000 0.000 0.269 280 L C 0.098 176.931 176.870 -0.062 0.000 1.005 280 L CA -1.050 53.736 54.840 -0.091 0.000 0.819 280 L CB 1.998 43.999 42.059 -0.098 0.000 1.311 280 L HN 0.663 nan 8.230 nan 0.000 0.423 281 S N 0.187 115.852 115.700 -0.059 0.000 2.669 281 S HA 0.285 4.755 4.470 0.000 0.000 0.270 281 S C -0.211 174.369 174.600 -0.033 0.000 1.225 281 S CA -0.715 57.461 58.200 -0.041 0.000 0.991 281 S CB 1.377 64.553 63.200 -0.040 0.000 0.987 281 S HN 0.657 nan 8.310 nan 0.000 0.552 282 E N 1.748 121.935 120.200 -0.021 0.000 2.413 282 E HA 0.216 4.567 4.350 0.000 0.000 0.263 282 E C -2.068 174.526 176.600 -0.011 0.000 1.015 282 E CA -1.778 54.615 56.400 -0.011 0.000 0.916 282 E CB 0.380 30.078 29.700 -0.004 0.000 0.947 282 E HN 0.488 nan 8.360 nan 0.000 0.440 283 P HA 0.043 nan 4.420 nan 0.000 0.277 283 P C -1.007 176.304 177.300 0.018 0.000 1.240 283 P CA -0.096 63.006 63.100 0.004 0.000 0.798 283 P CB 0.863 32.575 31.700 0.021 0.000 0.979 284 M N 1.200 120.814 119.600 0.023 0.000 2.393 284 M HA 0.279 4.759 4.480 0.000 0.000 0.316 284 M C 0.009 176.364 176.300 0.091 0.000 1.087 284 M CA -0.830 54.500 55.300 0.050 0.000 0.937 284 M CB 2.052 34.684 32.600 0.053 0.000 1.668 284 M HN 0.338 nan 8.290 nan 0.000 0.438 285 E N 3.337 123.593 120.200 0.092 0.000 2.376 285 E HA 0.156 4.506 4.350 0.000 0.000 0.266 285 E C -2.037 174.668 176.600 0.175 0.000 1.009 285 E CA 0.026 56.495 56.400 0.114 0.000 0.902 285 E CB 0.717 30.453 29.700 0.060 0.000 0.972 285 E HN 0.562 nan 8.360 nan 0.000 0.439 286 F N 3.094 123.077 119.950 0.055 0.000 2.569 286 F HA 0.301 4.828 4.527 0.000 0.000 0.312 286 F C -1.115 174.679 175.800 -0.010 0.000 1.109 286 F CA -0.575 57.452 58.000 0.045 0.000 0.919 286 F CB 1.826 40.920 39.000 0.156 0.000 1.211 286 F HN 0.406 nan 8.300 nan 0.000 0.446 287 Q N 5.221 124.604 119.800 -0.695 0.000 2.331 287 Q HA 0.300 4.641 4.340 0.000 0.000 0.267 287 Q C -1.686 173.971 176.000 -0.572 0.000 1.006 287 Q CA -0.838 54.707 55.803 -0.430 0.000 0.818 287 Q CB 2.490 31.054 28.738 -0.291 0.000 1.276 287 Q HN 0.664 nan 8.270 nan 0.000 0.450 288 Y N 2.202 122.371 120.300 -0.219 0.000 2.304 288 Y HA 0.356 4.906 4.550 0.000 0.000 0.328 288 Y C -0.023 175.760 175.900 -0.196 0.000 1.123 288 Y CA -0.251 57.743 58.100 -0.178 0.000 1.218 288 Y CB 0.805 39.058 38.460 -0.345 0.000 1.207 288 Y HN 0.390 nan 8.280 nan 0.000 0.495 289 L N 5.058 126.303 121.223 0.036 0.000 2.301 289 L HA 0.581 4.921 4.340 0.000 0.000 0.264 289 L C -2.550 174.332 176.870 0.021 0.000 1.016 289 L CA -2.692 52.142 54.840 -0.009 0.000 0.821 289 L CB 1.642 43.673 42.059 -0.046 0.000 1.346 289 L HN 0.364 nan 8.230 nan 0.000 0.429 290 P HA 0.033 nan 4.420 nan 0.000 0.269 290 P C -1.084 176.225 177.300 0.015 0.000 1.209 290 P CA -0.002 63.103 63.100 0.009 0.000 0.776 290 P CB 0.567 32.267 31.700 -0.001 0.000 0.876 291 D N 0.000 120.412 120.400 0.020 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.013 54.000 0.022 0.000 0.868 291 D CB 0.000 40.816 40.800 0.027 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683