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 2p2c_1_J DATA FIRST_RESID 209 DATA SEQUENCE MRLPTRSDMI CGYACLKGTA AMRNTKRGSW YIEALAQVFS ERACDMHVAD DATA SEQUENCE MLVKVNALIK DREGYAPGTE FHRCKEMSEY CSTLCRHLYL FPGH 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 209 M HA 0.000 nan 4.480 nan 0.000 0.227 209 M C 0.000 176.305 176.300 0.008 0.000 1.140 209 M CA 0.000 55.305 55.300 0.008 0.000 0.988 209 M CB 0.000 32.604 32.600 0.007 0.000 1.302 210 R N 2.089 122.593 120.500 0.008 0.000 2.827 210 R HA 0.640 4.980 4.340 0.000 0.000 0.269 210 R C -0.271 176.035 176.300 0.008 0.000 1.048 210 R CA 0.332 56.436 56.100 0.008 0.000 1.173 210 R CB 0.114 30.419 30.300 0.007 0.000 1.070 210 R HN 0.401 nan 8.270 nan 0.000 0.498 211 L N 1.088 122.315 121.223 0.008 0.000 2.506 211 L HA 0.375 4.715 4.340 0.000 0.000 0.257 211 L C -2.171 174.704 176.870 0.008 0.000 0.964 211 L CA -2.121 52.725 54.840 0.009 0.000 0.836 211 L CB 2.247 44.312 42.059 0.010 0.000 1.384 211 L HN 0.403 nan 8.230 nan 0.000 0.410 212 P HA 0.185 nan 4.420 nan 0.000 0.270 212 P C 0.599 177.904 177.300 0.008 0.000 1.223 212 P CA -0.321 62.784 63.100 0.008 0.000 0.785 212 P CB 0.650 32.355 31.700 0.009 0.000 0.923 213 T N -0.252 114.307 114.554 0.008 0.000 2.759 213 T HA -0.147 4.203 4.350 0.000 0.000 0.269 213 T C 0.883 175.589 174.700 0.009 0.000 1.042 213 T CA 1.300 63.405 62.100 0.008 0.000 1.140 213 T CB -0.155 68.718 68.868 0.007 0.000 0.864 213 T HN 0.385 nan 8.240 nan 0.000 0.455 214 R N 0.478 120.984 120.500 0.010 0.000 2.673 214 R HA 0.508 4.848 4.340 0.000 0.000 0.281 214 R C -1.447 174.861 176.300 0.013 0.000 0.991 214 R CA -0.302 55.805 56.100 0.012 0.000 0.896 214 R CB 1.620 31.928 30.300 0.014 0.000 1.201 214 R HN 0.329 nan 8.270 nan 0.000 0.457 215 S N 1.575 117.282 115.700 0.013 0.000 2.688 215 S HA 0.191 4.661 4.470 0.000 0.000 0.266 215 S C -1.351 173.255 174.600 0.011 0.000 1.061 215 S CA -0.522 57.685 58.200 0.013 0.000 0.844 215 S CB 1.005 64.212 63.200 0.012 0.000 1.103 215 S HN 0.803 nan 8.310 nan 0.000 0.471 216 D N 0.087 120.493 120.400 0.010 0.000 2.870 216 D HA -0.132 4.508 4.640 0.000 0.000 0.228 216 D C -0.235 176.066 176.300 0.003 0.000 1.147 216 D CA 1.388 55.391 54.000 0.006 0.000 0.757 216 D CB -1.407 39.398 40.800 0.008 0.000 1.091 216 D HN 0.643 nan 8.370 nan 0.000 0.429 217 M N 0.123 119.727 119.600 0.007 0.000 2.811 217 M HA 0.715 5.196 4.480 0.000 0.000 0.303 217 M C 0.045 176.349 176.300 0.007 0.000 1.227 217 M CA -0.879 54.425 55.300 0.007 0.000 0.874 217 M CB 2.919 35.529 32.600 0.016 0.000 1.681 217 M HN 0.096 nan 8.290 nan 0.000 0.500 218 I N 0.837 121.410 120.570 0.004 0.000 2.690 218 I HA 0.277 4.447 4.170 0.000 0.000 0.286 218 I C -2.033 174.087 176.117 0.005 0.000 1.313 218 I CA -0.356 60.949 61.300 0.007 0.000 1.070 218 I CB 1.206 39.173 38.000 -0.056 0.000 1.323 218 I HN 0.812 nan 8.210 nan 0.000 0.432 219 C N 6.318 125.648 119.300 0.050 0.000 2.379 219 C HA 0.917 5.377 4.460 0.000 0.000 0.323 219 C C 0.577 175.566 174.990 -0.001 0.000 1.262 219 C CA -0.009 58.984 59.018 -0.041 0.000 1.581 219 C CB 0.512 28.197 27.740 -0.093 0.000 2.221 219 C HN 0.948 nan 8.230 nan 0.000 0.497 220 G N 4.562 113.305 108.800 -0.095 0.000 2.372 220 G HA2 0.623 4.583 3.960 0.000 0.000 0.323 220 G HA3 0.623 4.583 3.960 0.000 0.000 0.323 220 G C -1.656 173.092 174.900 -0.253 0.000 1.152 220 G CA -0.110 45.036 45.100 0.076 0.000 0.906 220 G HN 0.744 nan 8.290 nan 0.000 0.460 221 Y N 0.931 121.137 120.300 -0.157 0.000 2.393 221 Y HA 0.478 5.029 4.550 0.000 0.000 0.341 221 Y C 1.173 176.585 175.900 -0.813 0.000 0.988 221 Y CA -0.367 57.519 58.100 -0.358 0.000 1.078 221 Y CB 2.482 40.831 38.460 -0.185 0.000 1.203 221 Y HN 0.617 nan 8.280 nan 0.000 0.453 222 A N 1.298 123.633 122.820 -0.808 0.000 1.968 222 A HA 0.024 4.344 4.320 0.000 0.000 0.217 222 A C 0.639 178.041 177.584 -0.303 0.000 1.169 222 A CA 1.301 52.812 52.037 -0.876 0.000 0.638 222 A CB -0.687 18.088 19.000 -0.375 0.000 0.812 222 A HN 0.786 nan 8.150 nan 0.000 0.446 223 C N -3.186 116.008 119.300 -0.176 0.000 3.171 223 C HA 0.781 5.241 4.460 0.000 0.000 0.308 223 C C 0.106 175.041 174.990 -0.092 0.000 1.334 223 C CA -1.625 57.329 59.018 -0.108 0.000 1.473 223 C CB 0.337 28.010 27.740 -0.112 0.000 1.866 223 C HN 0.358 nan 8.230 nan 0.000 0.465 224 L N 1.648 122.816 121.223 -0.092 0.000 2.482 224 L HA 0.378 4.719 4.340 0.000 0.000 0.242 224 L C 0.849 177.647 176.870 -0.121 0.000 1.210 224 L CA -0.348 54.425 54.840 -0.111 0.000 0.819 224 L CB 0.207 42.213 42.059 -0.089 0.000 1.203 224 L HN 0.763 nan 8.230 nan 0.000 0.495 225 K N 0.683 121.003 120.400 -0.132 0.000 2.416 225 K HA 0.088 4.408 4.320 0.000 0.000 0.283 225 K C 0.672 177.218 176.600 -0.090 0.000 1.037 225 K CA 0.971 57.187 56.287 -0.119 0.000 0.995 225 K CB 0.290 32.717 32.500 -0.121 0.000 0.938 225 K HN 0.775 nan 8.250 nan 0.000 0.475 226 G N 2.991 111.743 108.800 -0.080 0.000 2.363 226 G HA2 -0.337 3.623 3.960 0.000 0.000 0.238 226 G HA3 -0.337 3.623 3.960 0.000 0.000 0.238 226 G C 0.354 175.209 174.900 -0.076 0.000 1.062 226 G CA 0.699 45.757 45.100 -0.070 0.000 0.629 226 G HN 0.924 nan 8.290 nan 0.000 0.514 227 T N -0.613 113.889 114.554 -0.086 0.000 2.788 227 T HA 0.826 5.176 4.350 0.000 0.000 0.280 227 T C 0.516 175.150 174.700 -0.110 0.000 0.984 227 T CA 0.741 62.780 62.100 -0.102 0.000 0.972 227 T CB 1.927 70.733 68.868 -0.103 0.000 1.039 227 T HN 1.805 nan 8.240 nan 0.000 0.530 228 A N 0.239 122.974 122.820 -0.141 0.000 2.373 228 A HA 0.929 5.250 4.320 0.000 0.000 0.291 228 A C 0.093 177.564 177.584 -0.187 0.000 1.171 228 A CA -0.736 51.214 52.037 -0.146 0.000 0.922 228 A CB 0.702 19.610 19.000 -0.153 0.000 1.400 228 A HN 1.417 nan 8.150 nan 0.000 0.474 229 A N -0.325 122.386 122.820 -0.181 0.000 2.299 229 A HA 0.729 5.049 4.320 0.000 0.000 0.332 229 A C -0.613 176.781 177.584 -0.316 0.000 1.131 229 A CA -0.600 51.293 52.037 -0.240 0.000 0.844 229 A CB 0.544 19.456 19.000 -0.147 0.000 1.251 229 A HN 0.633 nan 8.150 nan 0.000 0.486 230 M N 1.396 120.667 119.600 -0.548 0.000 2.088 230 M HA 0.389 4.869 4.480 0.000 0.000 0.346 230 M C -0.424 175.708 176.300 -0.280 0.000 1.111 230 M CA -0.240 54.725 55.300 -0.558 0.000 1.017 230 M CB 0.398 32.205 32.600 -1.321 0.000 1.568 230 M HN 0.610 nan 8.290 nan 0.000 0.445 231 R N 2.005 122.480 120.500 -0.041 0.000 2.338 231 R HA 0.542 4.882 4.340 0.000 0.000 0.317 231 R C -0.215 176.144 176.300 0.100 0.000 0.968 231 R CA -0.545 55.579 56.100 0.040 0.000 0.849 231 R CB 1.519 31.841 30.300 0.037 0.000 1.128 231 R HN 0.507 nan 8.270 nan 0.000 0.448 232 N N 1.410 120.190 118.700 0.133 0.000 2.399 232 N HA 0.038 4.778 4.740 0.000 0.000 0.280 232 N C 0.509 176.077 175.510 0.096 0.000 1.008 232 N CA -0.239 52.895 53.050 0.140 0.000 0.894 232 N CB 1.815 40.428 38.487 0.210 0.000 1.273 232 N HN 0.680 nan 8.380 nan 0.000 0.486 233 T N 1.065 115.659 114.554 0.067 0.000 2.848 233 T HA -0.137 4.213 4.350 0.000 0.000 0.269 233 T C 1.100 175.830 174.700 0.050 0.000 1.081 233 T CA 1.285 63.413 62.100 0.047 0.000 1.125 233 T CB 0.144 69.030 68.868 0.030 0.000 0.848 233 T HN 0.542 nan 8.240 nan 0.000 0.503 234 K N -0.583 119.855 120.400 0.064 0.000 2.387 234 K HA 0.274 4.595 4.320 0.000 0.000 0.197 234 K C 2.301 178.939 176.600 0.063 0.000 1.127 234 K CA -0.272 56.049 56.287 0.057 0.000 0.950 234 K CB 0.458 32.991 32.500 0.055 0.000 1.017 234 K HN 0.042 nan 8.250 nan 0.000 0.519 235 R N 0.355 120.907 120.500 0.086 0.000 2.279 235 R HA 0.219 4.559 4.340 0.000 0.000 0.195 235 R C 0.926 177.288 176.300 0.104 0.000 0.905 235 R CA 0.797 56.951 56.100 0.089 0.000 1.044 235 R CB 0.795 31.157 30.300 0.102 0.000 1.056 235 R HN 0.328 nan 8.270 nan 0.000 0.535 236 G N 0.430 109.300 108.800 0.117 0.000 2.482 236 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 236 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 236 G C -0.672 174.329 174.900 0.170 0.000 1.271 236 G CA -0.122 45.047 45.100 0.114 0.000 0.944 236 G HN 0.229 nan 8.290 nan 0.000 0.568 237 S N -0.513 115.279 115.700 0.154 0.000 2.562 237 S HA 0.501 4.971 4.470 0.000 0.000 0.275 237 S C 1.304 176.099 174.600 0.326 0.000 1.281 237 S CA 0.520 58.830 58.200 0.183 0.000 1.045 237 S CB 0.275 63.547 63.200 0.119 0.000 0.962 237 S HN 0.633 nan 8.310 nan 0.000 0.503 238 W N 3.274 124.632 121.300 0.097 0.000 2.335 238 W HA -0.114 4.546 4.660 0.000 0.000 0.311 238 W C 1.953 178.537 176.519 0.108 0.000 1.213 238 W CA 0.722 58.122 57.345 0.093 0.000 1.274 238 W CB -1.617 27.904 29.460 0.101 0.000 1.148 238 W HN 0.955 nan 8.180 nan 0.000 0.498 239 Y N 0.991 121.442 120.300 0.250 0.000 2.081 239 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 239 Y C 2.357 178.306 175.900 0.082 0.000 1.163 239 Y CA 1.921 60.105 58.100 0.139 0.000 1.135 239 Y CB -0.849 37.658 38.460 0.079 0.000 0.970 239 Y HN -0.234 nan 8.280 nan 0.000 0.498 240 I N 0.418 121.019 120.570 0.052 0.000 2.163 240 I HA -0.288 3.882 4.170 0.000 0.000 0.243 240 I C 2.275 178.347 176.117 -0.075 0.000 1.085 240 I CA 1.640 62.899 61.300 -0.069 0.000 1.347 240 I CB -1.485 36.524 38.000 0.015 0.000 1.044 240 I HN 0.379 nan 8.210 nan 0.000 0.408 241 E N 1.149 121.360 120.200 0.018 0.000 2.012 241 E HA -0.226 4.124 4.350 0.000 0.000 0.197 241 E C 2.353 178.938 176.600 -0.025 0.000 1.007 241 E CA 1.618 58.024 56.400 0.011 0.000 0.816 241 E CB -0.229 29.500 29.700 0.050 0.000 0.762 241 E HN 0.486 nan 8.360 nan 0.000 0.451 242 A N 1.173 123.984 122.820 -0.015 0.000 1.927 242 A HA -0.232 4.088 4.320 0.000 0.000 0.220 242 A C 2.169 179.710 177.584 -0.072 0.000 1.185 242 A CA 1.393 53.416 52.037 -0.025 0.000 0.639 242 A CB -0.685 18.326 19.000 0.019 0.000 0.820 242 A HN 0.166 nan 8.150 nan 0.000 0.451 243 L N -0.484 120.607 121.223 -0.219 0.000 1.976 243 L HA -0.115 4.226 4.340 0.000 0.000 0.209 243 L C 2.942 179.722 176.870 -0.149 0.000 1.071 243 L CA 2.261 56.922 54.840 -0.299 0.000 0.746 243 L CB -1.034 40.672 42.059 -0.589 0.000 0.890 243 L HN 0.389 nan 8.230 nan 0.000 0.432 244 A N -1.700 121.036 122.820 -0.139 0.000 1.978 244 A HA -0.245 4.075 4.320 0.000 0.000 0.220 244 A C 2.229 179.827 177.584 0.023 0.000 1.170 244 A CA 1.629 53.632 52.037 -0.057 0.000 0.636 244 A CB -0.501 18.468 19.000 -0.051 0.000 0.810 244 A HN 0.568 nan 8.150 nan 0.000 0.448 245 Q N -0.259 119.551 119.800 0.018 0.000 1.941 245 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 245 Q C 2.334 178.374 176.000 0.067 0.000 0.982 245 Q CA 1.956 57.778 55.803 0.032 0.000 0.839 245 Q CB -0.612 28.134 28.738 0.013 0.000 0.904 245 Q HN 0.425 nan 8.270 nan 0.000 0.427 246 V N 0.906 120.872 119.914 0.086 0.000 2.392 246 V HA -0.262 3.858 4.120 0.000 0.000 0.249 246 V C 2.250 178.413 176.094 0.115 0.000 1.059 246 V CA 1.733 64.089 62.300 0.093 0.000 1.051 246 V CB -0.753 31.131 31.823 0.101 0.000 0.658 246 V HN 0.201 nan 8.190 nan 0.000 0.455 247 F N 1.454 121.376 119.950 -0.045 0.000 2.084 247 F HA -0.190 4.337 4.527 0.000 0.000 0.296 247 F C 2.886 178.675 175.800 -0.018 0.000 1.111 247 F CA 1.821 59.798 58.000 -0.039 0.000 1.224 247 F CB -0.950 38.017 39.000 -0.056 0.000 0.991 247 F HN 0.268 nan 8.300 nan 0.000 0.471 248 S N -0.594 115.212 115.700 0.177 0.000 2.368 248 S HA -0.241 4.230 4.470 0.000 0.000 0.225 248 S C 1.970 176.604 174.600 0.056 0.000 1.030 248 S CA 1.526 59.784 58.200 0.096 0.000 0.999 248 S CB -0.597 62.645 63.200 0.069 0.000 0.844 248 S HN 0.354 nan 8.310 nan 0.000 0.459 249 E N 1.196 121.424 120.200 0.046 0.000 2.072 249 E HA 0.057 4.407 4.350 0.000 0.000 0.190 249 E C 1.978 178.585 176.600 0.012 0.000 0.982 249 E CA 0.966 57.382 56.400 0.026 0.000 0.803 249 E CB 0.076 29.790 29.700 0.023 0.000 0.755 249 E HN 0.363 nan 8.360 nan 0.000 0.453 250 R N -0.765 119.730 120.500 -0.007 0.000 2.437 250 R HA 0.358 4.698 4.340 0.000 0.000 0.257 250 R C 1.605 177.870 176.300 -0.058 0.000 0.927 250 R CA 0.637 56.721 56.100 -0.026 0.000 1.078 250 R CB 0.153 30.435 30.300 -0.029 0.000 1.161 250 R HN 0.127 nan 8.270 nan 0.000 0.529 251 A N 1.277 124.043 122.820 -0.090 0.000 2.084 251 A HA -0.222 4.098 4.320 0.000 0.000 0.221 251 A C 2.365 179.935 177.584 -0.025 0.000 1.161 251 A CA 1.779 53.743 52.037 -0.123 0.000 0.653 251 A CB -0.811 18.143 19.000 -0.076 0.000 0.802 251 A HN 0.563 nan 8.150 nan 0.000 0.457 252 C N -1.071 118.236 119.300 0.012 0.000 2.450 252 C HA 0.079 4.539 4.460 0.000 0.000 0.279 252 C C 1.576 176.594 174.990 0.046 0.000 1.335 252 C CA 1.043 60.089 59.018 0.046 0.000 1.749 252 C CB -1.080 26.685 27.740 0.040 0.000 1.963 252 C HN 0.770 nan 8.230 nan 0.000 0.501 253 D N -1.475 118.947 120.400 0.038 0.000 2.527 253 D HA 0.317 4.957 4.640 0.000 0.000 0.224 253 D C 0.019 176.389 176.300 0.117 0.000 1.217 253 D CA -0.137 53.886 54.000 0.039 0.000 0.819 253 D CB -0.174 40.638 40.800 0.020 0.000 1.061 253 D HN 0.530 nan 8.370 nan 0.000 0.515 254 M N 1.900 121.584 119.600 0.140 0.000 2.327 254 M HA 0.320 4.801 4.480 0.000 0.000 0.298 254 M C -1.401 174.989 176.300 0.149 0.000 1.065 254 M CA -0.865 54.545 55.300 0.184 0.000 0.916 254 M CB 1.724 34.357 32.600 0.054 0.000 1.630 254 M HN 0.098 nan 8.290 nan 0.000 0.442 255 H N 3.579 122.541 119.070 -0.180 0.000 2.582 255 H HA 0.263 4.819 4.556 0.000 0.000 0.345 255 H C 0.792 175.879 175.328 -0.402 0.000 1.104 255 H CA -0.754 54.977 56.048 -0.527 0.000 1.390 255 H CB 0.195 29.323 29.762 -1.057 0.000 1.461 255 H HN 0.579 nan 8.280 nan 0.000 0.551 256 V N 2.789 122.425 119.914 -0.465 0.000 2.280 256 V HA -0.426 3.694 4.120 0.000 0.000 0.258 256 V C 2.695 178.463 176.094 -0.543 0.000 1.081 256 V CA 3.195 65.214 62.300 -0.468 0.000 1.070 256 V CB -1.471 30.188 31.823 -0.272 0.000 0.666 256 V HN 0.950 nan 8.190 nan 0.000 0.450 257 A N -1.012 121.358 122.820 -0.749 0.000 1.933 257 A HA -0.243 4.077 4.320 0.000 0.000 0.218 257 A C 2.066 179.238 177.584 -0.687 0.000 1.175 257 A CA 2.002 53.552 52.037 -0.812 0.000 0.628 257 A CB -0.485 18.095 19.000 -0.700 0.000 0.814 257 A HN 0.574 nan 8.150 nan 0.000 0.444 258 D N -0.834 119.098 120.400 -0.781 0.000 2.213 258 D HA 0.007 4.647 4.640 0.000 0.000 0.205 258 D C 2.064 178.282 176.300 -0.136 0.000 0.961 258 D CA 0.798 54.645 54.000 -0.256 0.000 0.853 258 D CB -0.166 40.676 40.800 0.070 0.000 0.967 258 D HN 0.454 nan 8.370 nan 0.000 0.496 259 M N 0.064 119.527 119.600 -0.229 0.000 2.175 259 M HA -0.082 4.398 4.480 0.000 0.000 0.264 259 M C 2.200 178.478 176.300 -0.035 0.000 1.063 259 M CA 0.897 56.100 55.300 -0.161 0.000 1.119 259 M CB -0.157 32.209 32.600 -0.391 0.000 1.377 259 M HN -0.002 nan 8.290 nan 0.000 0.415 260 L N -0.469 120.715 121.223 -0.066 0.000 2.191 260 L HA -0.157 4.183 4.340 0.000 0.000 0.212 260 L C 2.357 179.359 176.870 0.219 0.000 1.103 260 L CA 0.639 55.529 54.840 0.083 0.000 0.769 260 L CB -0.650 41.341 42.059 -0.113 0.000 0.908 260 L HN 0.137 nan 8.230 nan 0.000 0.438 261 V N -0.635 119.392 119.914 0.188 0.000 2.427 261 V HA -0.223 3.897 4.120 0.000 0.000 0.248 261 V C 2.608 178.785 176.094 0.137 0.000 1.051 261 V CA 1.394 63.827 62.300 0.222 0.000 1.048 261 V CB -0.490 31.436 31.823 0.173 0.000 0.666 261 V HN 0.348 nan 8.190 nan 0.000 0.456 262 K N 0.195 120.652 120.400 0.094 0.000 2.001 262 K HA -0.084 4.237 4.320 0.000 0.000 0.208 262 K C 2.195 178.851 176.600 0.093 0.000 1.048 262 K CA 1.178 57.510 56.287 0.074 0.000 0.932 262 K CB -0.710 31.818 32.500 0.045 0.000 0.715 262 K HN 0.351 nan 8.250 nan 0.000 0.437 263 V N 2.372 122.354 119.914 0.113 0.000 2.370 263 V HA -0.313 3.807 4.120 0.000 0.000 0.252 263 V C 1.977 178.173 176.094 0.169 0.000 1.068 263 V CA 1.956 64.332 62.300 0.127 0.000 1.061 263 V CB -0.629 31.269 31.823 0.125 0.000 0.656 263 V HN 0.337 nan 8.190 nan 0.000 0.455 264 N N 0.400 119.214 118.700 0.191 0.000 2.043 264 N HA -0.150 4.590 4.740 0.000 0.000 0.193 264 N C 1.897 177.482 175.510 0.125 0.000 1.037 264 N CA 1.836 54.991 53.050 0.175 0.000 0.851 264 N CB -0.738 37.844 38.487 0.159 0.000 1.027 264 N HN 0.473 nan 8.380 nan 0.000 0.422 265 A N 1.010 123.890 122.820 0.099 0.000 1.892 265 A HA -0.142 4.178 4.320 0.000 0.000 0.218 265 A C 2.317 179.938 177.584 0.062 0.000 1.188 265 A CA 1.223 53.302 52.037 0.070 0.000 0.631 265 A CB -0.894 18.141 19.000 0.057 0.000 0.822 265 A HN 0.254 nan 8.150 nan 0.000 0.447 266 L N -0.479 120.783 121.223 0.065 0.000 1.976 266 L HA -0.183 4.157 4.340 0.000 0.000 0.209 266 L C 2.495 179.399 176.870 0.056 0.000 1.071 266 L CA 1.088 55.953 54.840 0.042 0.000 0.746 266 L CB -0.625 41.456 42.059 0.036 0.000 0.890 266 L HN 0.313 nan 8.230 nan 0.000 0.432 267 I N 0.400 121.046 120.570 0.126 0.000 2.315 267 I HA -0.325 3.845 4.170 0.000 0.000 0.251 267 I C 2.558 178.786 176.117 0.184 0.000 1.125 267 I CA 1.536 62.961 61.300 0.209 0.000 1.392 267 I CB -1.060 37.115 38.000 0.293 0.000 1.065 267 I HN 0.405 nan 8.210 nan 0.000 0.424 268 K N 0.911 121.386 120.400 0.126 0.000 2.097 268 K HA -0.203 4.117 4.320 0.000 0.000 0.206 268 K C 1.484 178.127 176.600 0.072 0.000 1.049 268 K CA 1.717 58.063 56.287 0.098 0.000 0.933 268 K CB 0.076 32.618 32.500 0.070 0.000 0.717 268 K HN 0.206 nan 8.250 nan 0.000 0.442 269 D N 0.328 120.751 120.400 0.039 0.000 2.194 269 D HA -0.076 4.564 4.640 0.000 0.000 0.204 269 D C 0.661 176.942 176.300 -0.032 0.000 0.964 269 D CA 0.493 54.495 54.000 0.004 0.000 0.846 269 D CB -0.126 40.667 40.800 -0.012 0.000 0.962 269 D HN 0.147 nan 8.370 nan 0.000 0.490 270 R N 1.305 121.758 120.500 -0.078 0.000 2.585 270 R HA 0.056 4.396 4.340 0.000 0.000 0.275 270 R C 0.058 176.268 176.300 -0.150 0.000 1.018 270 R CA 0.419 56.364 56.100 -0.258 0.000 1.072 270 R CB 0.487 30.434 30.300 -0.588 0.000 0.953 270 R HN -0.041 nan 8.270 nan 0.000 0.419 271 E N 1.680 121.778 120.200 -0.169 0.000 2.227 271 E HA 0.327 4.677 4.350 0.000 0.000 0.268 271 E C -0.804 175.858 176.600 0.104 0.000 0.907 271 E CA -1.042 55.379 56.400 0.035 0.000 0.786 271 E CB 1.660 31.361 29.700 0.002 0.000 1.191 271 E HN 0.818 nan 8.360 nan 0.000 0.411 272 G N 1.853 110.870 108.800 0.361 0.000 2.380 272 G HA2 0.131 4.091 3.960 0.000 0.000 0.262 272 G HA3 0.131 4.091 3.960 0.000 0.000 0.262 272 G C -1.325 173.734 174.900 0.266 0.000 1.243 272 G CA 0.105 45.495 45.100 0.484 0.000 0.865 272 G HN 0.410 nan 8.290 nan 0.000 0.513 273 Y N 2.214 122.629 120.300 0.192 0.000 2.447 273 Y HA 0.545 5.095 4.550 0.000 0.000 0.325 273 Y C -0.087 175.992 175.900 0.298 0.000 0.976 273 Y CA -1.099 57.113 58.100 0.187 0.000 1.280 273 Y CB 1.229 39.756 38.460 0.110 0.000 1.104 273 Y HN 0.734 nan 8.280 nan 0.000 0.486 274 A N 8.167 131.053 122.820 0.111 0.000 2.839 274 A HA 0.387 4.707 4.320 0.000 0.000 0.303 274 A C -3.071 174.444 177.584 -0.114 0.000 1.181 274 A CA -1.349 50.671 52.037 -0.029 0.000 0.808 274 A CB 0.414 19.470 19.000 0.092 0.000 1.391 274 A HN 0.475 nan 8.150 nan 0.000 0.433 275 P HA 0.203 nan 4.420 nan 0.000 0.254 275 P C 1.018 178.098 177.300 -0.366 0.000 1.186 275 P CA 2.188 64.898 63.100 -0.651 0.000 0.868 275 P CB 0.409 31.815 31.700 -0.489 0.000 0.856 276 G N 3.271 111.866 108.800 -0.342 0.000 2.793 276 G HA2 -0.193 3.767 3.960 0.000 0.000 0.197 276 G HA3 -0.193 3.767 3.960 0.000 0.000 0.197 276 G C 0.328 175.179 174.900 -0.082 0.000 2.112 276 G CA 0.132 45.131 45.100 -0.168 0.000 1.556 276 G HN 0.697 nan 8.290 nan 0.000 0.534 277 T N 0.104 114.621 114.554 -0.061 0.000 2.595 277 T HA 0.360 4.711 4.350 0.000 0.000 0.339 277 T C 0.932 175.711 174.700 0.132 0.000 1.059 277 T CA 1.149 63.252 62.100 0.006 0.000 1.035 277 T CB 0.705 69.520 68.868 -0.088 0.000 1.003 277 T HN 0.444 nan 8.240 nan 0.000 0.540 278 E N -0.530 119.808 120.200 0.231 0.000 2.476 278 E HA 0.129 4.479 4.350 0.000 0.000 0.191 278 E C 0.684 177.490 176.600 0.343 0.000 1.064 278 E CA -0.023 56.529 56.400 0.253 0.000 0.866 278 E CB -0.110 29.707 29.700 0.196 0.000 0.952 278 E HN 0.565 nan 8.360 nan 0.000 0.492 279 F N -0.124 119.862 119.950 0.059 0.000 2.664 279 F HA 0.071 4.598 4.527 0.000 0.000 0.296 279 F C 1.119 176.985 175.800 0.111 0.000 1.125 279 F CA 0.013 58.048 58.000 0.059 0.000 1.444 279 F CB -0.370 38.656 39.000 0.043 0.000 1.114 279 F HN 0.021 nan 8.300 nan 0.000 0.576 280 H N 1.141 120.336 119.070 0.208 0.000 3.004 280 H HA 0.212 4.769 4.556 0.000 0.000 0.316 280 H C 0.912 176.317 175.328 0.127 0.000 1.014 280 H CA 0.101 56.224 56.048 0.124 0.000 1.454 280 H CB 0.195 29.980 29.762 0.039 0.000 1.472 280 H HN 0.139 nan 8.280 nan 0.000 0.571 281 R N 1.865 122.230 120.500 -0.224 0.000 3.532 281 R HA -0.187 4.153 4.340 0.000 0.000 0.284 281 R C -0.609 175.704 176.300 0.022 0.000 1.140 281 R CA 0.673 56.702 56.100 -0.119 0.000 0.768 281 R CB -2.102 28.123 30.300 -0.126 0.000 1.252 281 R HN 0.719 nan 8.270 nan 0.000 0.454 282 C N -1.368 117.981 119.300 0.082 0.000 2.328 282 C HA 0.830 5.290 4.460 0.000 0.000 0.378 282 C C 0.257 175.325 174.990 0.129 0.000 1.249 282 C CA -1.147 57.906 59.018 0.059 0.000 2.204 282 C CB 1.904 29.633 27.740 -0.018 0.000 2.218 282 C HN 0.226 nan 8.230 nan 0.000 0.564 283 K N 0.410 120.850 120.400 0.066 0.000 2.346 283 K HA 0.746 5.067 4.320 0.000 0.000 0.238 283 K C -1.049 175.575 176.600 0.039 0.000 1.039 283 K CA -0.228 56.131 56.287 0.120 0.000 0.861 283 K CB 1.697 34.242 32.500 0.076 0.000 1.278 283 K HN 0.985 nan 8.250 nan 0.000 0.460 284 E N 0.517 120.779 120.200 0.103 0.000 2.388 284 E HA 0.407 4.757 4.350 0.000 0.000 0.280 284 E C -1.816 174.839 176.600 0.091 0.000 1.019 284 E CA -0.595 55.816 56.400 0.018 0.000 0.806 284 E CB 1.572 31.203 29.700 -0.115 0.000 1.246 284 E HN 0.293 nan 8.360 nan 0.000 0.443 285 M N 3.034 122.657 119.600 0.039 0.000 2.271 285 M HA 0.378 4.859 4.480 0.000 0.000 0.285 285 M C -1.345 174.978 176.300 0.038 0.000 1.059 285 M CA -0.420 54.913 55.300 0.056 0.000 0.940 285 M CB 1.830 34.444 32.600 0.023 0.000 1.636 285 M HN 0.515 nan 8.290 nan 0.000 0.460 286 S N 2.962 118.717 115.700 0.092 0.000 2.669 286 S HA 0.847 5.317 4.470 0.000 0.000 0.270 286 S C -0.313 174.329 174.600 0.069 0.000 1.225 286 S CA -0.526 57.722 58.200 0.080 0.000 0.991 286 S CB 1.537 64.888 63.200 0.250 0.000 0.987 286 S HN 0.833 nan 8.310 nan 0.000 0.552 287 E N -0.631 119.620 120.200 0.086 0.000 2.437 287 E HA 0.541 4.891 4.350 0.000 0.000 0.280 287 E C -2.190 174.558 176.600 0.246 0.000 1.044 287 E CA -0.913 55.527 56.400 0.067 0.000 0.826 287 E CB 1.779 31.459 29.700 -0.034 0.000 1.358 287 E HN 0.832 nan 8.360 nan 0.000 0.459 288 Y N -1.278 119.104 120.300 0.138 0.000 2.521 288 Y HA 0.660 5.210 4.550 0.000 0.000 0.332 288 Y C -1.758 174.213 175.900 0.118 0.000 1.121 288 Y CA -1.428 56.776 58.100 0.174 0.000 1.037 288 Y CB 0.523 39.057 38.460 0.125 0.000 1.330 288 Y HN 0.533 nan 8.280 nan 0.000 0.452 289 C N 2.462 122.008 119.300 0.410 0.000 2.498 289 C HA 0.888 5.348 4.460 0.000 0.000 0.316 289 C C -0.150 175.003 174.990 0.271 0.000 1.209 289 C CA -0.624 58.543 59.018 0.249 0.000 1.518 289 C CB 1.191 29.027 27.740 0.159 0.000 2.147 289 C HN 0.905 nan 8.230 nan 0.000 0.483 290 S N 0.394 116.220 115.700 0.211 0.000 2.570 290 S HA 0.802 5.272 4.470 0.000 0.000 0.286 290 S C 0.270 174.913 174.600 0.072 0.000 1.099 290 S CA -0.060 58.220 58.200 0.133 0.000 0.913 290 S CB 1.469 64.747 63.200 0.129 0.000 1.085 290 S HN 0.973 nan 8.310 nan 0.000 0.480 291 T N 1.329 115.908 114.554 0.042 0.000 3.399 291 T HA 0.372 4.722 4.350 0.000 0.000 0.305 291 T C 0.180 174.887 174.700 0.011 0.000 0.983 291 T CA -0.332 61.784 62.100 0.026 0.000 0.967 291 T CB -0.646 68.237 68.868 0.025 0.000 1.186 291 T HN 0.447 nan 8.240 nan 0.000 0.504 292 L N 0.729 121.952 121.223 -0.000 0.000 2.467 292 L HA 0.305 4.645 4.340 0.000 0.000 0.270 292 L C 0.897 177.758 176.870 -0.015 0.000 1.205 292 L CA -0.629 54.201 54.840 -0.018 0.000 0.828 292 L CB 0.468 42.496 42.059 -0.052 0.000 1.101 292 L HN 0.394 nan 8.230 nan 0.000 0.479 293 C N 1.021 120.315 119.300 -0.010 0.000 3.385 293 C HA 0.364 4.824 4.460 0.000 0.000 0.288 293 C C 0.566 175.559 174.990 0.004 0.000 1.429 293 C CA -0.386 58.630 59.018 -0.002 0.000 1.778 293 C CB -0.654 27.093 27.740 0.011 0.000 2.503 293 C HN 0.770 nan 8.230 nan 0.000 0.646 294 R N -0.603 119.896 120.500 -0.002 0.000 2.664 294 R HA 0.297 4.637 4.340 0.000 0.000 0.266 294 R C -1.398 174.917 176.300 0.026 0.000 1.046 294 R CA -0.717 55.411 56.100 0.046 0.000 0.885 294 R CB 0.641 30.997 30.300 0.094 0.000 1.254 294 R HN 0.306 nan 8.270 nan 0.000 0.465 295 H N 1.122 120.189 119.070 -0.005 0.000 3.038 295 H HA 0.035 4.592 4.556 0.000 0.000 0.338 295 H C -0.232 174.989 175.328 -0.179 0.000 1.041 295 H CA 0.218 56.218 56.048 -0.080 0.000 1.394 295 H CB 0.406 29.992 29.762 -0.295 0.000 1.357 295 H HN 0.170 nan 8.280 nan 0.000 0.600 296 L N 4.664 125.787 121.223 -0.166 0.000 2.371 296 L HA 0.275 4.615 4.340 0.000 0.000 0.262 296 L C -1.628 175.041 176.870 -0.334 0.000 1.054 296 L CA -0.517 54.205 54.840 -0.197 0.000 0.924 296 L CB -0.519 41.443 42.059 -0.160 0.000 1.295 296 L HN 0.436 nan 8.230 nan 0.000 0.441 297 Y N 4.071 124.205 120.300 -0.276 0.000 2.313 297 Y HA 0.307 4.858 4.550 0.000 0.000 0.332 297 Y C 1.075 176.612 175.900 -0.605 0.000 1.071 297 Y CA -0.498 57.252 58.100 -0.584 0.000 1.169 297 Y CB 1.409 39.142 38.460 -1.213 0.000 1.192 297 Y HN 0.460 nan 8.280 nan 0.000 0.487 298 L N 3.410 124.496 121.223 -0.229 0.000 2.599 298 L HA 0.027 4.367 4.340 0.000 0.000 0.230 298 L C -0.070 176.813 176.870 0.021 0.000 1.141 298 L CA -0.030 54.756 54.840 -0.089 0.000 0.877 298 L CB -0.382 41.658 42.059 -0.031 0.000 1.009 298 L HN 0.634 nan 8.230 nan 0.000 0.447 299 F N 0.925 120.928 119.950 0.088 0.000 2.522 299 F HA -0.185 4.342 4.527 0.000 0.000 0.174 299 F C -1.257 174.571 175.800 0.047 0.000 1.063 299 F CA -0.973 57.056 58.000 0.049 0.000 0.813 299 F CB -1.966 37.051 39.000 0.030 0.000 0.657 299 F HN 0.188 nan 8.300 nan 0.000 0.835 300 P HA 0.257 nan 4.420 nan 0.000 0.264 300 P C 0.970 178.354 177.300 0.139 0.000 1.183 300 P CA 1.295 64.476 63.100 0.134 0.000 0.763 300 P CB 1.086 32.842 31.700 0.094 0.000 0.807 301 G N 1.496 110.369 108.800 0.122 0.000 2.523 301 G HA2 -0.155 3.805 3.960 0.000 0.000 0.271 301 G HA3 -0.155 3.805 3.960 0.000 0.000 0.271 301 G C -0.333 174.686 174.900 0.200 0.000 1.146 301 G CA 0.944 46.116 45.100 0.121 0.000 0.961 301 G HN 1.058 nan 8.290 nan 0.000 0.549 302 H N 0.000 119.083 119.070 0.022 0.000 2.539 302 H HA 0.000 4.556 4.556 0.000 0.000 0.296 302 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 302 H CB 0.000 29.763 29.762 0.001 0.000 1.292 302 H HN 0.000 nan 8.280 nan 0.000 0.496