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 1h8g_1_B DATA FIRST_RESID 225 DATA SEQUENCE DGNWYWFDNS GEXATGWKKI ADKWYYFNEE GAXKTGWVKY KDTWYYLDAK DATA SEQUENCE EGAXVSNAFI QSADGTGWYY LKPDGTLADR PEFTVEPDGL ITVK 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 225 D HA 0.000 nan 4.640 nan 0.000 0.175 225 D C 0.000 176.294 176.300 -0.009 0.000 2.045 225 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 225 D CB 0.000 40.805 40.800 0.009 0.000 0.688 226 G N -1.282 107.510 108.800 -0.014 0.000 2.510 226 G HA2 0.595 4.555 3.960 0.000 0.000 0.277 226 G HA3 0.595 4.555 3.960 0.000 0.000 0.277 226 G C -1.535 173.364 174.900 -0.002 0.000 1.223 226 G CA 0.284 45.387 45.100 0.004 0.000 0.887 226 G HN 1.119 nan 8.290 nan 0.000 0.485 227 N N -1.749 116.966 118.700 0.026 0.000 2.853 227 N HA 0.595 5.336 4.740 0.000 0.000 0.258 227 N C -1.778 173.705 175.510 -0.044 0.000 1.444 227 N CA -0.639 52.398 53.050 -0.022 0.000 0.837 227 N CB 1.516 39.951 38.487 -0.087 0.000 1.489 227 N HN 0.579 nan 8.380 nan 0.000 0.529 228 W N 0.234 121.510 121.300 -0.041 0.000 2.449 228 W HA 0.553 5.213 4.660 0.000 0.000 0.331 228 W C -0.679 175.808 176.519 -0.054 0.000 1.119 228 W CA -0.010 57.379 57.345 0.072 0.000 1.240 228 W CB 0.545 30.035 29.460 0.050 0.000 1.251 228 W HN 0.353 nan 8.180 nan 0.000 0.576 229 Y N 0.227 120.812 120.300 0.475 0.000 2.634 229 Y HA 0.526 5.076 4.550 0.000 0.000 0.340 229 Y C -1.070 175.058 175.900 0.380 0.000 1.058 229 Y CA -1.740 56.572 58.100 0.353 0.000 1.081 229 Y CB 1.655 40.265 38.460 0.250 0.000 1.295 229 Y HN 0.402 nan 8.280 nan 0.000 0.487 230 W N 1.856 123.119 121.300 -0.060 0.000 3.097 230 W HA 0.683 5.343 4.660 0.000 0.000 0.335 230 W C -2.447 173.878 176.519 -0.324 0.000 1.114 230 W CA -1.163 56.111 57.345 -0.118 0.000 1.231 230 W CB 1.261 30.552 29.460 -0.282 0.000 1.388 230 W HN 0.242 nan 8.180 nan 0.000 0.485 231 F N 4.967 124.498 119.950 -0.698 0.000 2.518 231 F HA 0.230 4.757 4.527 0.000 0.000 0.323 231 F C 0.493 175.669 175.800 -1.039 0.000 1.129 231 F CA -0.861 56.775 58.000 -0.606 0.000 0.920 231 F CB 1.183 39.967 39.000 -0.360 0.000 1.160 231 F HN 0.295 nan 8.300 nan 0.000 0.440 232 D N 0.852 120.853 120.400 -0.665 0.000 2.369 232 D HA 0.004 4.644 4.640 0.000 0.000 0.241 232 D C 0.762 176.882 176.300 -0.300 0.000 1.271 232 D CA -0.239 53.410 54.000 -0.586 0.000 0.942 232 D CB 0.603 41.326 40.800 -0.128 0.000 1.129 232 D HN 0.320 nan 8.370 nan 0.000 0.476 233 N N -0.770 117.817 118.700 -0.188 0.000 2.348 233 N HA -0.153 4.587 4.740 0.000 0.000 0.185 233 N C 1.231 176.694 175.510 -0.079 0.000 1.019 233 N CA 1.218 54.197 53.050 -0.117 0.000 0.880 233 N CB -0.294 38.154 38.487 -0.065 0.000 0.965 233 N HN 0.605 nan 8.380 nan 0.000 0.437 234 S N -0.998 114.667 115.700 -0.059 0.000 2.631 234 S HA 0.266 4.736 4.470 0.000 0.000 0.217 234 S C 1.342 175.928 174.600 -0.023 0.000 0.958 234 S CA 0.441 58.621 58.200 -0.033 0.000 0.920 234 S CB 0.165 63.358 63.200 -0.013 0.000 0.776 234 S HN 0.389 nan 8.310 nan 0.000 0.517 235 G N 0.331 109.117 108.800 -0.024 0.000 2.179 235 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 235 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 235 G C 0.034 175.021 174.900 0.144 0.000 0.977 235 G CA 0.266 45.388 45.100 0.037 0.000 0.641 235 G HN 0.520 nan 8.290 nan 0.000 0.533 239 T N -0.282 114.092 114.554 -0.301 0.000 2.933 239 T HA 0.916 5.266 4.350 0.000 0.000 0.305 239 T C 0.573 175.173 174.700 -0.166 0.000 1.092 239 T CA 0.356 62.340 62.100 -0.193 0.000 1.008 239 T CB 1.099 69.892 68.868 -0.124 0.000 1.102 239 T HN 2.825 nan 8.240 nan 0.000 0.469 240 G N 1.289 109.883 108.800 -0.344 0.000 2.553 240 G HA2 -0.164 3.797 3.960 0.000 0.000 0.242 240 G HA3 -0.164 3.797 3.960 0.000 0.000 0.242 240 G C -0.718 173.949 174.900 -0.388 0.000 1.277 240 G CA -0.365 44.456 45.100 -0.465 0.000 0.910 240 G HN 0.974 nan 8.290 nan 0.000 0.576 241 W N 0.625 121.869 121.300 -0.092 0.000 2.218 241 W HA 0.635 5.295 4.660 0.000 0.000 0.326 241 W C 0.552 177.138 176.519 0.111 0.000 1.276 241 W CA 0.342 57.706 57.345 0.031 0.000 1.210 241 W CB 1.217 30.646 29.460 -0.051 0.000 1.143 241 W HN 0.582 nan 8.180 nan 0.000 0.563 242 K N 2.805 123.497 120.400 0.487 0.000 2.565 242 K HA 0.176 4.496 4.320 0.000 0.000 0.251 242 K C -1.218 175.443 176.600 0.102 0.000 0.956 242 K CA -0.823 55.607 56.287 0.238 0.000 0.809 242 K CB 1.262 33.825 32.500 0.105 0.000 1.267 242 K HN 0.308 nan 8.250 nan 0.000 0.438 243 K N 5.387 125.678 120.400 -0.182 0.000 2.316 243 K HA 0.334 4.654 4.320 0.000 0.000 0.289 243 K C -0.799 175.474 176.600 -0.545 0.000 1.070 243 K CA -0.205 55.620 56.287 -0.770 0.000 0.928 243 K CB 0.316 32.114 32.500 -1.170 0.000 1.039 243 K HN 0.597 nan 8.250 nan 0.000 0.480 244 I N 4.237 124.534 120.570 -0.456 0.000 2.495 244 I HA 0.212 4.382 4.170 0.000 0.000 0.277 244 I C -0.135 175.835 176.117 -0.245 0.000 1.045 244 I CA -0.596 60.436 61.300 -0.447 0.000 1.135 244 I CB 1.547 39.116 38.000 -0.718 0.000 1.241 244 I HN 0.881 nan 8.210 nan 0.000 0.469 245 A N 5.980 128.674 122.820 -0.211 0.000 2.578 245 A HA -0.195 4.126 4.320 0.000 0.000 0.298 245 A C 1.053 178.556 177.584 -0.135 0.000 1.472 245 A CA 1.033 52.996 52.037 -0.123 0.000 0.734 245 A CB -1.275 17.689 19.000 -0.060 0.000 1.091 245 A HN 1.220 nan 8.150 nan 0.000 0.426 246 D N -2.611 117.659 120.400 -0.216 0.000 3.006 246 D HA -0.201 4.439 4.640 0.000 0.000 0.205 246 D C -0.110 176.052 176.300 -0.230 0.000 1.075 246 D CA 2.289 56.177 54.000 -0.187 0.000 1.000 246 D CB -1.621 39.134 40.800 -0.075 0.000 1.097 246 D HN 1.029 nan 8.370 nan 0.000 0.426 247 K N -1.026 119.160 120.400 -0.355 0.000 2.480 247 K HA 0.638 4.958 4.320 0.000 0.000 0.258 247 K C -1.012 175.198 176.600 -0.650 0.000 0.990 247 K CA -0.781 55.295 56.287 -0.351 0.000 0.857 247 K CB 1.163 33.540 32.500 -0.205 0.000 1.384 247 K HN -0.036 nan 8.250 nan 0.000 0.446 248 W N 1.011 122.119 121.300 -0.319 0.000 2.632 248 W HA 0.455 5.115 4.660 0.000 0.000 0.328 248 W C -0.833 175.458 176.519 -0.381 0.000 1.044 248 W CA -0.395 56.848 57.345 -0.169 0.000 1.225 248 W CB 0.696 30.097 29.460 -0.098 0.000 1.396 248 W HN 0.373 nan 8.180 nan 0.000 0.499 249 Y N 1.355 121.785 120.300 0.216 0.000 2.536 249 Y HA 0.451 5.001 4.550 0.000 0.000 0.347 249 Y C -0.998 174.726 175.900 -0.293 0.000 1.000 249 Y CA -1.798 56.224 58.100 -0.130 0.000 1.051 249 Y CB 1.724 39.932 38.460 -0.421 0.000 1.259 249 Y HN 0.362 nan 8.280 nan 0.000 0.468 250 Y N 2.502 122.346 120.300 -0.759 0.000 2.341 250 Y HA 0.672 5.222 4.550 0.000 0.000 0.338 250 Y C -1.927 173.440 175.900 -0.888 0.000 0.965 250 Y CA -1.831 55.622 58.100 -1.080 0.000 1.108 250 Y CB 0.700 38.185 38.460 -1.623 0.000 1.180 250 Y HN 0.459 nan 8.280 nan 0.000 0.458 251 F N 4.930 124.218 119.950 -1.103 0.000 2.508 251 F HA 0.367 4.894 4.527 0.000 0.000 0.325 251 F C 0.171 175.412 175.800 -0.930 0.000 1.090 251 F CA -1.131 56.421 58.000 -0.747 0.000 0.945 251 F CB 1.050 39.777 39.000 -0.455 0.000 1.156 251 F HN 0.612 nan 8.300 nan 0.000 0.463 252 N N 0.810 119.294 118.700 -0.360 0.000 2.294 252 N HA 0.022 4.762 4.740 0.000 0.000 0.248 252 N C 0.650 176.078 175.510 -0.136 0.000 1.300 252 N CA -0.211 52.708 53.050 -0.218 0.000 0.925 252 N CB 0.359 38.813 38.487 -0.054 0.000 1.188 252 N HN 0.498 nan 8.380 nan 0.000 0.512 253 E N -0.568 119.602 120.200 -0.049 0.000 2.265 253 E HA -0.134 4.216 4.350 0.000 0.000 0.196 253 E C 0.468 177.066 176.600 -0.002 0.000 0.996 253 E CA 0.893 57.282 56.400 -0.019 0.000 0.832 253 E CB -0.081 29.630 29.700 0.018 0.000 0.756 253 E HN 0.605 nan 8.360 nan 0.000 0.491 254 E N -0.792 119.421 120.200 0.021 0.000 2.479 254 E HA 0.098 4.448 4.350 0.000 0.000 0.193 254 E C 1.336 178.020 176.600 0.140 0.000 1.049 254 E CA 0.591 57.036 56.400 0.075 0.000 0.870 254 E CB 0.646 30.405 29.700 0.099 0.000 0.944 254 E HN 0.327 nan 8.360 nan 0.000 0.492 255 G N 1.070 109.899 108.800 0.048 0.000 2.234 255 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 255 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 255 G C 0.751 175.584 174.900 -0.111 0.000 0.997 255 G CA 0.127 45.250 45.100 0.038 0.000 0.623 255 G HN 0.590 nan 8.290 nan 0.000 0.514 259 T N -2.245 112.233 114.554 -0.127 0.000 2.916 259 T HA 0.849 5.200 4.350 0.000 0.000 0.292 259 T C 0.536 175.113 174.700 -0.205 0.000 1.064 259 T CA 0.157 62.146 62.100 -0.185 0.000 1.011 259 T CB 2.235 71.028 68.868 -0.125 0.000 1.152 259 T HN 1.111 nan 8.240 nan 0.000 0.510 260 G N 0.094 108.644 108.800 -0.418 0.000 2.584 260 G HA2 -0.154 3.806 3.960 0.000 0.000 0.229 260 G HA3 -0.154 3.806 3.960 0.000 0.000 0.229 260 G C -0.822 173.854 174.900 -0.374 0.000 1.320 260 G CA -0.413 44.435 45.100 -0.421 0.000 0.891 260 G HN 0.970 nan 8.290 nan 0.000 0.573 261 W N -0.670 120.702 121.300 0.121 0.000 2.216 261 W HA 0.502 5.162 4.660 0.000 0.000 0.326 261 W C 0.609 177.306 176.519 0.296 0.000 1.319 261 W CA 0.550 58.077 57.345 0.304 0.000 1.213 261 W CB 1.244 30.889 29.460 0.309 0.000 1.171 261 W HN 0.618 nan 8.180 nan 0.000 0.557 262 V N 4.801 125.059 119.914 0.573 0.000 2.686 262 V HA 0.416 4.536 4.120 0.000 0.000 0.306 262 V C -1.023 175.051 176.094 -0.033 0.000 1.065 262 V CA -1.436 60.961 62.300 0.162 0.000 0.894 262 V CB 1.678 33.377 31.823 -0.206 0.000 1.004 262 V HN 0.497 nan 8.190 nan 0.000 0.424 263 K N 5.888 125.969 120.400 -0.531 0.000 2.316 263 K HA 0.415 4.735 4.320 0.000 0.000 0.267 263 K C -1.878 174.505 176.600 -0.362 0.000 1.025 263 K CA -0.573 55.146 56.287 -0.947 0.000 0.896 263 K CB 1.000 32.529 32.500 -1.617 0.000 1.124 263 K HN 0.802 nan 8.250 nan 0.000 0.451 264 Y N 4.671 124.805 120.300 -0.277 0.000 2.345 264 Y HA 0.186 4.736 4.550 0.000 0.000 0.331 264 Y C -0.667 175.221 175.900 -0.021 0.000 0.959 264 Y CA -0.404 57.629 58.100 -0.113 0.000 1.204 264 Y CB 0.857 39.317 38.460 -0.001 0.000 1.135 264 Y HN 0.716 nan 8.280 nan 0.000 0.477 265 K N 5.334 125.442 120.400 -0.487 0.000 3.257 265 K HA -0.298 4.022 4.320 0.000 0.000 0.270 265 K C -0.141 176.336 176.600 -0.205 0.000 0.984 265 K CA 1.338 57.395 56.287 -0.383 0.000 0.739 265 K CB -1.009 31.195 32.500 -0.492 0.000 1.351 265 K HN 1.001 nan 8.250 nan 0.000 0.463 266 D N -1.005 119.277 120.400 -0.197 0.000 3.012 266 D HA -0.159 4.481 4.640 0.000 0.000 0.222 266 D C -0.620 175.602 176.300 -0.129 0.000 1.167 266 D CA 2.113 56.024 54.000 -0.149 0.000 0.854 266 D CB -0.285 40.467 40.800 -0.080 0.000 1.107 266 D HN 0.557 nan 8.370 nan 0.000 0.421 267 T N -1.223 113.232 114.554 -0.165 0.000 2.916 267 T HA 0.566 4.916 4.350 0.000 0.000 0.298 267 T C -1.025 173.608 174.700 -0.113 0.000 1.031 267 T CA -0.661 61.388 62.100 -0.085 0.000 0.993 267 T CB 0.606 69.457 68.868 -0.029 0.000 1.045 267 T HN 0.191 nan 8.240 nan 0.000 0.454 268 W N 3.554 124.853 121.300 -0.003 0.000 2.365 268 W HA 0.672 5.333 4.660 0.000 0.000 0.316 268 W C -0.692 175.858 176.519 0.053 0.000 1.164 268 W CA -0.402 57.015 57.345 0.120 0.000 1.204 268 W CB 0.832 30.348 29.460 0.093 0.000 1.213 268 W HN 0.603 nan 8.180 nan 0.000 0.539 269 Y N 1.001 121.623 120.300 0.538 0.000 2.605 269 Y HA 0.406 4.956 4.550 0.000 0.000 0.343 269 Y C -1.122 174.934 175.900 0.260 0.000 1.036 269 Y CA -1.599 56.706 58.100 0.341 0.000 1.065 269 Y CB 1.750 40.400 38.460 0.317 0.000 1.288 269 Y HN 0.274 nan 8.280 nan 0.000 0.481 270 Y N 2.431 122.731 120.300 -0.001 0.000 2.326 270 Y HA 0.625 5.175 4.550 0.000 0.000 0.329 270 Y C -1.690 174.086 175.900 -0.206 0.000 0.973 270 Y CA -1.156 56.677 58.100 -0.444 0.000 1.162 270 Y CB 0.796 38.690 38.460 -0.943 0.000 1.147 270 Y HN 0.485 nan 8.280 nan 0.000 0.456 271 L N 5.653 126.405 121.223 -0.786 0.000 2.272 271 L HA 0.280 4.620 4.340 0.000 0.000 0.289 271 L C -0.162 176.256 176.870 -0.754 0.000 1.032 271 L CA -0.903 53.607 54.840 -0.551 0.000 0.810 271 L CB 1.091 42.937 42.059 -0.355 0.000 1.205 271 L HN 0.657 nan 8.230 nan 0.000 0.422 272 D N 2.405 122.551 120.400 -0.423 0.000 2.662 272 D HA -0.032 4.609 4.640 0.000 0.000 0.233 272 D C 1.105 177.275 176.300 -0.216 0.000 1.129 272 D CA 0.620 54.479 54.000 -0.236 0.000 0.851 272 D CB 1.235 41.971 40.800 -0.107 0.000 1.152 272 D HN 0.648 nan 8.370 nan 0.000 0.507 273 A N 4.038 126.774 122.820 -0.139 0.000 2.019 273 A HA -0.161 4.159 4.320 0.000 0.000 0.219 273 A C 1.920 179.488 177.584 -0.027 0.000 1.164 273 A CA 1.284 53.278 52.037 -0.071 0.000 0.644 273 A CB -0.200 18.810 19.000 0.017 0.000 0.805 273 A HN 0.539 nan 8.150 nan 0.000 0.449 274 K N 0.036 120.426 120.400 -0.016 0.000 2.035 274 K HA 0.037 4.357 4.320 0.000 0.000 0.213 274 K C 1.324 177.903 176.600 -0.035 0.000 1.027 274 K CA 1.546 57.831 56.287 -0.003 0.000 0.950 274 K CB -0.226 32.279 32.500 0.009 0.000 0.790 274 K HN 0.303 nan 8.250 nan 0.000 0.448 275 E N -0.679 119.489 120.200 -0.053 0.000 2.445 275 E HA 0.200 4.550 4.350 0.000 0.000 0.189 275 E C 0.551 177.116 176.600 -0.059 0.000 1.069 275 E CA 0.553 56.904 56.400 -0.082 0.000 0.871 275 E CB 0.440 30.107 29.700 -0.055 0.000 0.991 275 E HN 0.583 nan 8.360 nan 0.000 0.481 276 G N 0.352 109.096 108.800 -0.095 0.000 2.228 276 G HA2 -0.383 3.577 3.960 0.000 0.000 0.270 276 G HA3 -0.383 3.577 3.960 0.000 0.000 0.270 276 G C 0.676 175.442 174.900 -0.224 0.000 0.976 276 G CA 0.337 45.366 45.100 -0.118 0.000 0.636 276 G HN 0.576 nan 8.290 nan 0.000 0.542 280 S N 2.558 118.219 115.700 -0.066 0.000 2.569 280 S HA 0.644 5.114 4.470 0.000 0.000 0.280 280 S C 0.046 174.556 174.600 -0.149 0.000 1.111 280 S CA -0.100 58.020 58.200 -0.133 0.000 0.887 280 S CB 1.604 64.733 63.200 -0.117 0.000 1.095 280 S HN 2.483 nan 8.310 nan 0.000 0.476 281 N N 0.240 118.787 118.700 -0.255 0.000 2.705 281 N HA -0.223 4.518 4.740 0.000 0.000 0.255 281 N C -0.313 175.133 175.510 -0.106 0.000 1.008 281 N CA 0.538 53.479 53.050 -0.182 0.000 0.742 281 N CB -1.212 37.261 38.487 -0.024 0.000 0.906 281 N HN 1.180 nan 8.380 nan 0.000 0.541 282 A N 0.751 123.410 122.820 -0.269 0.000 2.587 282 A HA 0.737 5.057 4.320 0.000 0.000 0.293 282 A C -1.242 176.242 177.584 -0.166 0.000 1.087 282 A CA -0.564 51.421 52.037 -0.088 0.000 0.692 282 A CB 0.931 19.927 19.000 -0.007 0.000 1.291 282 A HN 0.197 nan 8.150 nan 0.000 0.407 283 F N 0.794 120.845 119.950 0.168 0.000 2.436 283 F HA 0.627 5.155 4.527 0.000 0.000 0.340 283 F C 0.382 176.302 175.800 0.200 0.000 1.113 283 F CA -0.443 57.692 58.000 0.224 0.000 1.022 283 F CB 1.781 40.851 39.000 0.116 0.000 1.128 283 F HN 0.537 nan 8.300 nan 0.000 0.466 284 I N 0.810 121.615 120.570 0.392 0.000 2.466 284 I HA 0.446 4.617 4.170 0.000 0.000 0.289 284 I C -0.528 175.794 176.117 0.342 0.000 1.026 284 I CA -0.967 60.472 61.300 0.231 0.000 1.078 284 I CB 1.707 39.587 38.000 -0.199 0.000 1.249 284 I HN 0.620 nan 8.210 nan 0.000 0.429 285 Q N 4.422 124.393 119.800 0.285 0.000 2.283 285 Q HA 0.040 4.380 4.340 0.000 0.000 0.301 285 Q C 0.252 176.269 176.000 0.028 0.000 1.063 285 Q CA 0.339 56.158 55.803 0.027 0.000 0.952 285 Q CB 0.726 29.456 28.738 -0.013 0.000 1.166 285 Q HN 0.892 nan 8.270 nan 0.000 0.381 286 S N 2.407 118.047 115.700 -0.100 0.000 2.580 286 S HA 0.171 4.641 4.470 0.000 0.000 0.266 286 S C 0.968 175.574 174.600 0.011 0.000 1.354 286 S CA 0.269 58.476 58.200 0.012 0.000 1.008 286 S CB 0.736 63.833 63.200 -0.171 0.000 0.898 286 S HN 0.765 nan 8.310 nan 0.000 0.555 287 A N 2.137 124.994 122.820 0.062 0.000 1.873 287 A HA -0.061 4.260 4.320 0.000 0.000 0.215 287 A C 1.522 179.099 177.584 -0.012 0.000 1.186 287 A CA 1.688 53.752 52.037 0.045 0.000 0.616 287 A CB -0.864 18.169 19.000 0.056 0.000 0.823 287 A HN 0.939 nan 8.150 nan 0.000 0.442 288 D N -1.236 119.139 120.400 -0.042 0.000 2.363 288 D HA 0.216 4.856 4.640 0.000 0.000 0.226 288 D C 1.177 177.413 176.300 -0.106 0.000 1.020 288 D CA 0.822 54.783 54.000 -0.066 0.000 0.892 288 D CB -0.993 39.764 40.800 -0.073 0.000 0.900 288 D HN 0.753 nan 8.370 nan 0.000 0.531 289 G N 0.397 109.115 108.800 -0.138 0.000 2.187 289 G HA2 -0.382 3.578 3.960 0.000 0.000 0.261 289 G HA3 -0.382 3.578 3.960 0.000 0.000 0.261 289 G C 1.090 175.814 174.900 -0.293 0.000 1.000 289 G CA 1.287 46.262 45.100 -0.209 0.000 0.718 289 G HN 0.610 nan 8.290 nan 0.000 0.519 290 T N -3.184 111.201 114.554 -0.282 0.000 3.043 290 T HA 0.511 4.862 4.350 0.000 0.000 0.263 290 T C 1.398 175.841 174.700 -0.428 0.000 1.094 290 T CA 1.296 63.222 62.100 -0.291 0.000 1.127 290 T CB 0.796 69.541 68.868 -0.204 0.000 0.905 290 T HN 1.776 nan 8.240 nan 0.000 0.490 291 G N -0.950 107.494 108.800 -0.594 0.000 2.494 291 G HA2 0.484 4.444 3.960 0.000 0.000 0.308 291 G HA3 0.484 4.444 3.960 0.000 0.000 0.308 291 G C -1.990 172.432 174.900 -0.796 0.000 1.263 291 G CA -1.093 43.569 45.100 -0.729 0.000 0.840 291 G HN 0.249 nan 8.290 nan 0.000 0.479 292 W N -0.568 120.638 121.300 -0.157 0.000 2.950 292 W HA 0.603 5.263 4.660 0.000 0.000 0.340 292 W C -1.510 174.980 176.519 -0.048 0.000 1.139 292 W CA -0.801 56.536 57.345 -0.014 0.000 1.188 292 W CB 1.990 31.541 29.460 0.151 0.000 1.426 292 W HN 0.406 nan 8.180 nan 0.000 0.531 293 Y N 0.785 121.354 120.300 0.448 0.000 2.409 293 Y HA 0.274 4.824 4.550 0.000 0.000 0.339 293 Y C -0.439 175.709 175.900 0.414 0.000 1.033 293 Y CA -0.986 57.339 58.100 0.375 0.000 1.094 293 Y CB 1.779 40.422 38.460 0.305 0.000 1.210 293 Y HN 0.211 nan 8.280 nan 0.000 0.456 294 Y N 4.134 124.680 120.300 0.410 0.000 2.328 294 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 294 Y C -1.516 174.390 175.900 0.010 0.000 1.008 294 Y CA -1.281 56.827 58.100 0.013 0.000 1.129 294 Y CB 0.666 39.073 38.460 -0.089 0.000 1.185 294 Y HN 0.380 nan 8.280 nan 0.000 0.476 295 L N 7.186 127.916 121.223 -0.822 0.000 2.264 295 L HA 0.377 4.717 4.340 0.000 0.000 0.289 295 L C 0.232 176.439 176.870 -1.104 0.000 1.044 295 L CA -0.556 53.891 54.840 -0.655 0.000 0.807 295 L CB 0.950 42.812 42.059 -0.328 0.000 1.192 295 L HN 0.741 nan 8.230 nan 0.000 0.425 296 K N 4.376 124.342 120.400 -0.723 0.000 2.234 296 K HA 0.075 4.395 4.320 0.000 0.000 0.251 296 K C -1.306 175.102 176.600 -0.320 0.000 1.011 296 K CA -1.188 54.818 56.287 -0.468 0.000 0.889 296 K CB 0.367 32.738 32.500 -0.215 0.000 1.011 296 K HN 0.271 nan 8.250 nan 0.000 0.505 297 P HA -0.192 nan 4.420 nan 0.000 0.218 297 P C 0.121 177.320 177.300 -0.168 0.000 1.146 297 P CA 1.403 64.423 63.100 -0.133 0.000 0.813 297 P CB 0.067 31.723 31.700 -0.074 0.000 0.778 298 D N -2.564 117.720 120.400 -0.193 0.000 2.339 298 D HA 0.114 4.755 4.640 0.000 0.000 0.217 298 D C 1.459 177.619 176.300 -0.233 0.000 1.050 298 D CA 0.489 54.348 54.000 -0.234 0.000 0.856 298 D CB -0.755 39.917 40.800 -0.213 0.000 0.922 298 D HN 0.211 nan 8.370 nan 0.000 0.518 299 G N 0.210 108.881 108.800 -0.215 0.000 2.241 299 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 299 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 299 G C 0.559 175.290 174.900 -0.282 0.000 0.998 299 G CA 0.400 45.417 45.100 -0.138 0.000 0.621 299 G HN 0.810 nan 8.290 nan 0.000 0.519 300 T N -0.193 114.087 114.554 -0.457 0.000 2.907 300 T HA 0.605 4.955 4.350 0.000 0.000 0.298 300 T C 0.468 175.015 174.700 -0.255 0.000 1.017 300 T CA -0.144 61.621 62.100 -0.559 0.000 1.118 300 T CB 2.202 70.783 68.868 -0.478 0.000 0.948 300 T HN 1.147 nan 8.240 nan 0.000 0.531 301 L N 2.937 124.099 121.223 -0.102 0.000 2.455 301 L HA 0.529 4.869 4.340 0.000 0.000 0.272 301 L C 0.388 177.290 176.870 0.053 0.000 1.174 301 L CA 0.022 54.896 54.840 0.057 0.000 0.869 301 L CB -0.324 41.838 42.059 0.171 0.000 1.130 301 L HN 0.975 nan 8.230 nan 0.000 0.474 302 A N 4.300 127.190 122.820 0.118 0.000 2.331 302 A HA 0.413 4.734 4.320 0.000 0.000 0.283 302 A C -0.190 177.586 177.584 0.321 0.000 1.142 302 A CA -0.648 51.467 52.037 0.130 0.000 0.812 302 A CB 0.058 19.054 19.000 -0.007 0.000 1.074 302 A HN 0.783 nan 8.150 nan 0.000 0.497 303 D N 0.075 120.619 120.400 0.240 0.000 2.348 303 D HA 0.251 4.891 4.640 0.000 0.000 0.249 303 D C 1.466 178.020 176.300 0.423 0.000 1.110 303 D CA -0.280 53.880 54.000 0.266 0.000 0.967 303 D CB 1.120 42.010 40.800 0.149 0.000 1.139 303 D HN 0.589 nan 8.370 nan 0.000 0.466 304 R N 1.760 122.431 120.500 0.285 0.000 2.083 304 R HA -0.102 4.238 4.340 0.000 0.000 0.237 304 R C -1.150 175.329 176.300 0.298 0.000 1.137 304 R CA 1.834 58.081 56.100 0.246 0.000 0.951 304 R CB -1.648 28.695 30.300 0.072 0.000 0.851 304 R HN 0.307 nan 8.270 nan 0.000 0.434 305 P HA -0.118 nan 4.420 nan 0.000 0.221 305 P C 0.259 177.635 177.300 0.127 0.000 1.145 305 P CA 1.492 64.668 63.100 0.128 0.000 0.795 305 P CB -0.055 31.694 31.700 0.081 0.000 0.775 306 E N -1.996 118.291 120.200 0.146 0.000 2.358 306 E HA -0.025 4.325 4.350 0.000 0.000 0.195 306 E C 0.094 176.656 176.600 -0.063 0.000 1.010 306 E CA 0.187 56.591 56.400 0.007 0.000 0.856 306 E CB -0.152 29.497 29.700 -0.085 0.000 0.795 306 E HN 0.283 nan 8.360 nan 0.000 0.504 307 F N 0.544 120.510 119.950 0.026 0.000 2.379 307 F HA 0.256 4.783 4.527 0.000 0.000 0.332 307 F C 0.386 176.186 175.800 0.002 0.000 1.096 307 F CA -0.195 57.812 58.000 0.012 0.000 1.105 307 F CB 1.647 40.660 39.000 0.021 0.000 1.189 307 F HN -0.390 nan 8.300 nan 0.000 0.515 308 T N 2.188 116.848 114.554 0.176 0.000 3.066 308 T HA 0.353 4.703 4.350 0.000 0.000 0.318 308 T C -0.976 173.777 174.700 0.088 0.000 0.979 308 T CA -0.545 61.614 62.100 0.098 0.000 1.025 308 T CB 0.940 69.834 68.868 0.042 0.000 1.002 308 T HN 0.226 nan 8.240 nan 0.000 0.453 309 V N 4.078 124.041 119.914 0.081 0.000 2.385 309 V HA 0.273 4.394 4.120 0.000 0.000 0.269 309 V C 0.651 176.758 176.094 0.022 0.000 1.043 309 V CA -0.672 61.658 62.300 0.050 0.000 0.906 309 V CB 0.815 32.657 31.823 0.032 0.000 0.995 309 V HN 0.789 nan 8.190 nan 0.000 0.467 310 E N 5.905 126.111 120.200 0.010 0.000 2.371 310 E HA 0.155 4.505 4.350 0.000 0.000 0.257 310 E C -1.530 175.067 176.600 -0.005 0.000 1.134 310 E CA -1.432 54.969 56.400 0.001 0.000 0.919 310 E CB 0.521 30.219 29.700 -0.004 0.000 1.025 310 E HN 0.404 nan 8.360 nan 0.000 0.438 311 P HA -0.261 nan 4.420 nan 0.000 0.217 311 P C 0.841 178.133 177.300 -0.014 0.000 1.158 311 P CA 1.643 64.737 63.100 -0.010 0.000 0.887 311 P CB 0.040 31.735 31.700 -0.008 0.000 0.792 312 D N -1.899 118.491 120.400 -0.016 0.000 2.269 312 D HA -0.038 4.602 4.640 0.000 0.000 0.208 312 D C 1.476 177.760 176.300 -0.027 0.000 0.963 312 D CA 1.558 55.546 54.000 -0.021 0.000 0.864 312 D CB -0.791 39.996 40.800 -0.020 0.000 0.936 312 D HN 0.332 nan 8.370 nan 0.000 0.505 313 G N -0.041 108.744 108.800 -0.026 0.000 2.227 313 G HA2 -0.175 3.786 3.960 0.000 0.000 0.168 313 G HA3 -0.175 3.786 3.960 0.000 0.000 0.168 313 G C 0.008 174.887 174.900 -0.036 0.000 1.006 313 G CA -0.027 45.052 45.100 -0.035 0.000 0.684 313 G HN 0.391 nan 8.290 nan 0.000 0.489 314 L N 2.143 123.350 121.223 -0.026 0.000 2.534 314 L HA 0.397 4.737 4.340 0.000 0.000 0.271 314 L C 0.441 177.306 176.870 -0.008 0.000 1.178 314 L CA -0.016 54.810 54.840 -0.024 0.000 0.907 314 L CB 0.261 42.307 42.059 -0.020 0.000 1.164 314 L HN 0.173 nan 8.230 nan 0.000 0.482 315 I N 4.790 125.357 120.570 -0.005 0.000 2.312 315 I HA 0.162 4.332 4.170 0.000 0.000 0.291 315 I C 0.433 176.546 176.117 -0.007 0.000 1.031 315 I CA -0.218 61.107 61.300 0.041 0.000 1.293 315 I CB 1.167 39.216 38.000 0.081 0.000 1.403 315 I HN 0.563 nan 8.210 nan 0.000 0.484 316 T N 3.360 117.909 114.554 -0.007 0.000 2.856 316 T HA 0.784 5.134 4.350 0.000 0.000 0.283 316 T C -0.518 174.088 174.700 -0.156 0.000 1.008 316 T CA -0.722 61.331 62.100 -0.078 0.000 0.997 316 T CB 2.064 70.906 68.868 -0.043 0.000 0.992 316 T HN 0.193 nan 8.240 nan 0.000 0.454 317 V N 2.518 122.290 119.914 -0.238 0.000 2.789 317 V HA 0.637 4.757 4.120 0.000 0.000 0.311 317 V C -0.236 175.751 176.094 -0.177 0.000 1.073 317 V CA -0.993 61.108 62.300 -0.331 0.000 0.921 317 V CB 2.057 33.573 31.823 -0.511 0.000 1.009 317 V HN 0.977 nan 8.190 nan 0.000 0.426 318 K N 0.000 120.308 120.400 -0.154 0.000 2.780 318 K HA 0.000 4.320 4.320 0.000 0.000 0.191 318 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 318 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543