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 3eyl_1_B DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE R 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.728 174.700 0.047 0.000 1.109 254 T CA 0.000 62.124 62.100 0.039 0.000 1.349 254 T CB 0.000 68.895 68.868 0.045 0.000 0.612 255 N N 1.139 119.885 118.700 0.076 0.000 3.050 255 N HA 0.423 5.163 4.740 0.000 0.000 0.289 255 N C -0.571 174.995 175.510 0.094 0.000 1.209 255 N CA -0.109 53.009 53.050 0.113 0.000 1.154 255 N CB -0.467 38.136 38.487 0.193 0.000 1.444 255 N HN 0.298 nan 8.380 nan 0.000 0.529 256 L N 1.955 123.178 121.223 -0.001 0.000 2.416 256 L HA 0.245 4.586 4.340 0.000 0.000 0.272 256 L C -1.530 175.171 176.870 -0.282 0.000 1.161 256 L CA -1.792 53.010 54.840 -0.063 0.000 0.845 256 L CB 0.141 42.182 42.059 -0.030 0.000 1.119 256 L HN 0.198 nan 8.230 nan 0.000 0.464 257 P HA 0.008 nan 4.420 nan 0.000 0.265 257 P C 0.042 177.174 177.300 -0.279 0.000 1.193 257 P CA -0.065 62.640 63.100 -0.659 0.000 0.765 257 P CB 0.840 32.463 31.700 -0.128 0.000 0.823 258 R N 2.424 122.763 120.500 -0.268 0.000 2.075 258 R HA -0.054 4.286 4.340 0.000 0.000 0.232 258 R C 1.058 177.348 176.300 -0.016 0.000 1.126 258 R CA 1.107 57.143 56.100 -0.106 0.000 0.963 258 R CB -0.021 30.228 30.300 -0.085 0.000 0.858 258 R HN 0.482 nan 8.270 nan 0.000 0.435 259 N N -0.137 118.597 118.700 0.055 0.000 2.706 259 N HA 0.137 4.877 4.740 0.000 0.000 0.240 259 N C -2.357 173.222 175.510 0.115 0.000 1.039 259 N CA -1.953 51.148 53.050 0.084 0.000 0.888 259 N CB 1.649 40.211 38.487 0.124 0.000 1.128 259 N HN -0.093 nan 8.380 nan 0.000 0.512 260 P HA -0.081 nan 4.420 nan 0.000 0.221 260 P C 1.372 178.652 177.300 -0.034 0.000 1.150 260 P CA 0.905 64.029 63.100 0.040 0.000 0.800 260 P CB 0.289 31.995 31.700 0.010 0.000 0.787 261 S N -1.417 114.240 115.700 -0.071 0.000 2.428 261 S HA -0.046 4.424 4.470 0.000 0.000 0.230 261 S C 1.601 176.078 174.600 -0.204 0.000 1.014 261 S CA 0.919 59.043 58.200 -0.126 0.000 0.957 261 S CB -0.943 62.182 63.200 -0.125 0.000 0.784 261 S HN -0.043 nan 8.310 nan 0.000 0.499 262 M N 1.314 120.765 119.600 -0.248 0.000 2.530 262 M HA 0.408 4.888 4.480 0.000 0.000 0.231 262 M C 1.895 177.843 176.300 -0.586 0.000 1.180 262 M CA 0.234 55.312 55.300 -0.370 0.000 0.985 262 M CB -0.858 31.447 32.600 -0.493 0.000 1.623 262 M HN 0.552 nan 8.290 nan 0.000 0.475 263 A N 0.233 122.679 122.820 -0.624 0.000 1.930 263 A HA -0.082 4.238 4.320 0.000 0.000 0.217 263 A C 0.720 177.894 177.584 -0.683 0.000 1.175 263 A CA 1.065 52.480 52.037 -1.036 0.000 0.627 263 A CB -0.261 18.488 19.000 -0.418 0.000 0.815 263 A HN 0.347 nan 8.150 nan 0.000 0.443 264 D N -1.472 118.716 120.400 -0.353 0.000 2.351 264 D HA 0.183 4.823 4.640 0.000 0.000 0.251 264 D C 0.622 176.852 176.300 -0.117 0.000 1.137 264 D CA -0.264 53.636 54.000 -0.166 0.000 0.879 264 D CB 0.568 41.308 40.800 -0.099 0.000 1.181 264 D HN 0.353 nan 8.370 nan 0.000 0.448 265 Y N 2.546 122.777 120.300 -0.116 0.000 2.151 265 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 265 Y C 1.788 177.678 175.900 -0.017 0.000 1.166 265 Y CA 1.944 60.017 58.100 -0.045 0.000 1.163 265 Y CB 0.260 38.725 38.460 0.008 0.000 0.974 265 Y HN 0.350 nan 8.280 nan 0.000 0.511 266 E N 0.332 120.580 120.200 0.081 0.000 2.085 266 E HA -0.217 4.133 4.350 0.000 0.000 0.194 266 E C 2.381 178.944 176.600 -0.060 0.000 0.994 266 E CA 1.485 57.898 56.400 0.022 0.000 0.801 266 E CB -0.674 29.053 29.700 0.045 0.000 0.743 266 E HN 0.580 nan 8.360 nan 0.000 0.453 267 A N 0.688 123.448 122.820 -0.101 0.000 1.933 267 A HA -0.209 4.111 4.320 0.000 0.000 0.218 267 A C 2.053 179.571 177.584 -0.110 0.000 1.175 267 A CA 1.643 53.607 52.037 -0.122 0.000 0.628 267 A CB -0.324 18.566 19.000 -0.184 0.000 0.814 267 A HN 0.100 nan 8.150 nan 0.000 0.444 268 R N -0.351 120.053 120.500 -0.159 0.000 2.062 268 R HA -0.042 4.298 4.340 0.000 0.000 0.229 268 R C 2.162 178.436 176.300 -0.043 0.000 1.128 268 R CA 1.489 57.524 56.100 -0.107 0.000 0.960 268 R CB -0.702 29.555 30.300 -0.071 0.000 0.855 268 R HN 0.739 nan 8.270 nan 0.000 0.432 269 I N -1.376 119.100 120.570 -0.158 0.000 2.194 269 I HA -0.270 3.900 4.170 0.000 0.000 0.246 269 I C 2.254 178.440 176.117 0.116 0.000 1.093 269 I CA 1.505 62.789 61.300 -0.028 0.000 1.355 269 I CB -0.687 37.184 38.000 -0.216 0.000 1.046 269 I HN -0.033 nan 8.210 nan 0.000 0.413 270 F N 2.923 122.841 119.950 -0.053 0.000 2.202 270 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 270 F C 2.721 178.492 175.800 -0.049 0.000 1.082 270 F CA 2.180 60.160 58.000 -0.033 0.000 1.313 270 F CB -0.580 38.387 39.000 -0.055 0.000 1.024 270 F HN 0.295 nan 8.300 nan 0.000 0.495 271 T N -1.703 112.792 114.554 -0.099 0.000 2.897 271 T HA -0.203 4.147 4.350 0.000 0.000 0.271 271 T C 1.559 175.999 174.700 -0.434 0.000 1.084 271 T CA 1.397 63.325 62.100 -0.287 0.000 1.123 271 T CB -1.013 67.665 68.868 -0.317 0.000 0.865 271 T HN 0.288 nan 8.240 nan 0.000 0.496 272 F N 1.706 121.550 119.950 -0.177 0.000 2.238 272 F HA 0.451 4.978 4.527 -0.000 0.000 0.262 272 F C 2.752 178.491 175.800 -0.103 0.000 1.196 272 F CA 0.673 58.596 58.000 -0.129 0.000 1.056 272 F CB -1.162 37.666 39.000 -0.285 0.000 1.032 272 F HN 0.322 nan 8.300 nan 0.000 0.545 273 G N -0.528 108.344 108.800 0.120 0.000 4.982 273 G HA2 -0.424 3.536 3.960 0.000 0.000 0.351 273 G HA3 -0.424 3.536 3.960 0.000 0.000 0.351 273 G C 0.926 175.874 174.900 0.079 0.000 1.462 273 G CA 0.935 46.042 45.100 0.010 0.000 1.248 273 G HN 0.686 nan 8.290 nan 0.000 0.842 274 T N 1.830 116.415 114.554 0.052 0.000 3.182 274 T HA 0.416 4.766 4.350 0.000 0.000 0.274 274 T C -0.347 174.500 174.700 0.245 0.000 0.997 274 T CA 0.405 62.559 62.100 0.091 0.000 1.082 274 T CB -0.622 68.261 68.868 0.024 0.000 1.005 274 T HN 0.675 nan 8.240 nan 0.000 0.688 275 W N 7.520 128.842 121.300 0.036 0.000 2.687 275 W HA 0.401 5.062 4.660 0.000 0.000 0.328 275 W C -0.943 175.573 176.519 -0.004 0.000 1.012 275 W CA -1.472 55.933 57.345 0.099 0.000 1.262 275 W CB 1.093 30.666 29.460 0.188 0.000 1.331 275 W HN 0.631 nan 8.180 nan 0.000 0.433 276 I N 3.172 123.367 120.570 -0.625 0.000 3.637 276 I HA 0.370 4.540 4.170 0.000 0.000 0.342 276 I C -1.470 174.043 176.117 -1.008 0.000 1.545 276 I CA -0.239 60.643 61.300 -0.697 0.000 1.126 276 I CB -0.462 37.182 38.000 -0.594 0.000 1.375 276 I HN 0.135 nan 8.210 nan 0.000 0.467 277 Y N -0.049 119.807 120.300 -0.740 0.000 2.562 277 Y HA 0.436 4.986 4.550 0.000 0.000 0.343 277 Y C 1.651 177.486 175.900 -0.108 0.000 1.025 277 Y CA -0.607 57.208 58.100 -0.475 0.000 1.082 277 Y CB 1.928 39.956 38.460 -0.720 0.000 1.264 277 Y HN 0.132 nan 8.280 nan 0.000 0.478 278 S N -0.827 114.969 115.700 0.160 0.000 2.595 278 S HA 0.047 4.517 4.470 0.000 0.000 0.235 278 S C 0.174 174.866 174.600 0.153 0.000 0.974 278 S CA 0.090 58.369 58.200 0.132 0.000 0.942 278 S CB -0.629 62.646 63.200 0.124 0.000 0.766 278 S HN 0.264 nan 8.310 nan 0.000 0.536 279 V N 3.001 123.037 119.914 0.204 0.000 2.459 279 V HA 0.289 4.409 4.120 0.000 0.000 0.295 279 V C 0.308 176.420 176.094 0.030 0.000 1.029 279 V CA -1.186 61.157 62.300 0.072 0.000 0.874 279 V CB 1.513 33.258 31.823 -0.130 0.000 0.985 279 V HN 0.509 nan 8.190 nan 0.000 0.438 280 N N 4.380 123.039 118.700 -0.068 0.000 2.414 280 N HA -0.006 4.734 4.740 0.000 0.000 0.268 280 N C 1.252 176.546 175.510 -0.359 0.000 1.286 280 N CA -0.118 52.854 53.050 -0.129 0.000 0.896 280 N CB 0.721 39.158 38.487 -0.083 0.000 1.093 280 N HN 0.811 nan 8.380 nan 0.000 0.480 281 K N 2.778 122.874 120.400 -0.506 0.000 2.217 281 K HA -0.174 4.146 4.320 0.000 0.000 0.202 281 K C 1.411 177.554 176.600 -0.761 0.000 1.051 281 K CA 0.889 56.531 56.287 -1.075 0.000 0.952 281 K CB 0.059 31.783 32.500 -1.294 0.000 0.736 281 K HN 0.508 nan 8.250 nan 0.000 0.453 282 E N 1.839 121.823 120.200 -0.360 0.000 2.038 282 E HA -0.231 4.119 4.350 0.000 0.000 0.195 282 E C 2.178 178.723 176.600 -0.092 0.000 1.000 282 E CA 1.888 58.206 56.400 -0.137 0.000 0.803 282 E CB 0.001 29.678 29.700 -0.040 0.000 0.750 282 E HN 0.421 nan 8.360 nan 0.000 0.448 283 Q N -0.313 119.405 119.800 -0.137 0.000 2.079 283 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 283 Q C 2.439 178.339 176.000 -0.167 0.000 0.974 283 Q CA 1.279 57.025 55.803 -0.096 0.000 0.840 283 Q CB -0.104 28.588 28.738 -0.076 0.000 0.898 283 Q HN 0.324 nan 8.270 nan 0.000 0.430 284 L N 0.191 121.238 121.223 -0.294 0.000 2.013 284 L HA -0.270 4.070 4.340 0.000 0.000 0.212 284 L C 2.505 179.389 176.870 0.024 0.000 1.073 284 L CA 1.337 56.050 54.840 -0.211 0.000 0.753 284 L CB -0.616 41.114 42.059 -0.547 0.000 0.890 284 L HN 0.240 nan 8.230 nan 0.000 0.432 285 A N -0.387 122.385 122.820 -0.079 0.000 1.902 285 A HA -0.196 4.124 4.320 0.000 0.000 0.217 285 A C 2.387 180.067 177.584 0.159 0.000 1.181 285 A CA 1.435 53.490 52.037 0.031 0.000 0.623 285 A CB -0.491 18.383 19.000 -0.210 0.000 0.818 285 A HN 0.306 nan 8.150 nan 0.000 0.443 286 R N -0.702 119.946 120.500 0.248 0.000 2.120 286 R HA -0.067 4.273 4.340 0.000 0.000 0.234 286 R C 2.135 178.492 176.300 0.095 0.000 1.123 286 R CA 1.045 57.333 56.100 0.313 0.000 0.975 286 R CB -0.319 30.137 30.300 0.260 0.000 0.866 286 R HN 0.506 nan 8.270 nan 0.000 0.446 287 A N -0.465 122.149 122.820 -0.343 0.000 2.206 287 A HA 0.156 4.476 4.320 0.000 0.000 0.211 287 A C 1.377 178.728 177.584 -0.388 0.000 1.158 287 A CA 1.018 52.402 52.037 -1.087 0.000 0.761 287 A CB 0.063 18.559 19.000 -0.840 0.000 0.801 287 A HN 0.468 nan 8.150 nan 0.000 0.473 288 G N -2.504 106.254 108.800 -0.070 0.000 2.179 288 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 288 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 288 G C -0.054 174.789 174.900 -0.095 0.000 0.990 288 G CA -0.042 45.015 45.100 -0.071 0.000 0.646 288 G HN 0.286 nan 8.290 nan 0.000 0.517 289 F N 0.603 120.615 119.950 0.103 0.000 2.378 289 F HA 0.741 5.268 4.527 0.000 0.000 0.325 289 F C 0.608 176.476 175.800 0.113 0.000 1.097 289 F CA -0.708 57.309 58.000 0.029 0.000 1.079 289 F CB 0.853 39.842 39.000 -0.018 0.000 1.240 289 F HN 0.287 nan 8.300 nan 0.000 0.519 290 Y N -0.429 119.958 120.300 0.146 0.000 2.534 290 Y HA 0.828 5.378 4.550 -0.000 0.000 0.345 290 Y C -0.691 174.998 175.900 -0.352 0.000 1.031 290 Y CA -2.232 55.739 58.100 -0.214 0.000 1.022 290 Y CB 0.392 38.738 38.460 -0.190 0.000 1.292 290 Y HN 0.780 nan 8.280 nan 0.000 0.459 291 A N 2.837 125.212 122.820 -0.742 0.000 2.366 291 A HA 0.503 4.823 4.320 0.000 0.000 0.249 291 A C 0.179 177.695 177.584 -0.113 0.000 1.084 291 A CA -0.584 51.186 52.037 -0.444 0.000 0.794 291 A CB 0.184 18.847 19.000 -0.562 0.000 1.034 291 A HN 0.991 nan 8.150 nan 0.000 0.491 292 L N 1.113 122.328 121.223 -0.012 0.000 2.808 292 L HA 0.252 4.592 4.340 0.000 0.000 0.246 292 L C 1.455 178.354 176.870 0.048 0.000 1.153 292 L CA 0.498 55.359 54.840 0.035 0.000 0.956 292 L CB -0.346 41.724 42.059 0.019 0.000 1.270 292 L HN 1.138 nan 8.230 nan 0.000 0.528 293 G N 1.582 110.422 108.800 0.067 0.000 2.356 293 G HA2 -0.288 3.672 3.960 0.000 0.000 0.296 293 G HA3 -0.288 3.672 3.960 0.000 0.000 0.296 293 G C 0.148 175.092 174.900 0.073 0.000 1.022 293 G CA 0.469 45.618 45.100 0.082 0.000 0.961 293 G HN 0.462 nan 8.290 nan 0.000 0.510 294 E N -0.277 119.971 120.200 0.079 0.000 2.646 294 E HA 0.475 4.825 4.350 0.000 0.000 0.336 294 E C 0.803 177.422 176.600 0.032 0.000 1.027 294 E CA 0.624 57.053 56.400 0.047 0.000 0.765 294 E CB 0.393 30.110 29.700 0.030 0.000 1.545 294 E HN 1.666 nan 8.360 nan 0.000 0.382 295 G N 4.172 112.993 108.800 0.035 0.000 2.569 295 G HA2 -0.304 3.656 3.960 0.000 0.000 0.259 295 G HA3 -0.304 3.656 3.960 0.000 0.000 0.259 295 G C 0.160 174.928 174.900 -0.220 0.000 1.263 295 G CA 0.274 45.358 45.100 -0.026 0.000 0.928 295 G HN 0.634 nan 8.290 nan 0.000 0.572 296 D N 0.689 120.772 120.400 -0.529 0.000 2.561 296 D HA 0.159 4.800 4.640 0.000 0.000 0.232 296 D C 0.459 176.796 176.300 0.063 0.000 1.198 296 D CA -0.035 53.582 54.000 -0.638 0.000 0.826 296 D CB -0.106 39.979 40.800 -1.192 0.000 0.992 296 D HN 0.564 nan 8.370 nan 0.000 0.490 297 K N 0.557 120.987 120.400 0.051 0.000 2.322 297 K HA 0.321 4.641 4.320 0.000 0.000 0.283 297 K C 0.194 176.845 176.600 0.084 0.000 1.042 297 K CA -0.441 55.884 56.287 0.064 0.000 0.958 297 K CB 1.955 34.454 32.500 -0.001 0.000 0.984 297 K HN 0.132 nan 8.250 nan 0.000 0.473 298 V N -0.364 119.583 119.914 0.055 0.000 3.040 298 V HA 0.655 4.775 4.120 0.000 0.000 0.312 298 V C -0.951 175.086 176.094 -0.093 0.000 1.115 298 V CA -1.055 61.211 62.300 -0.057 0.000 0.998 298 V CB 2.015 33.801 31.823 -0.062 0.000 1.042 298 V HN 0.696 nan 8.190 nan 0.000 0.433 299 K N 1.243 121.494 120.400 -0.249 0.000 2.501 299 K HA 0.641 4.961 4.320 0.000 0.000 0.252 299 K C -1.125 175.312 176.600 -0.271 0.000 0.934 299 K CA -0.356 55.765 56.287 -0.276 0.000 0.797 299 K CB 1.893 34.121 32.500 -0.453 0.000 1.270 299 K HN 1.176 nan 8.250 nan 0.000 0.431 300 C N 5.977 125.182 119.300 -0.158 0.000 2.576 300 C HA 0.259 4.719 4.460 0.000 0.000 0.401 300 C C 1.850 176.796 174.990 -0.074 0.000 1.314 300 C CA -0.566 58.284 59.018 -0.281 0.000 1.855 300 C CB -1.248 26.201 27.740 -0.486 0.000 2.537 300 C HN 0.949 nan 8.230 nan 0.000 0.578 301 F N 3.763 123.735 119.950 0.035 0.000 2.216 301 F HA -0.063 4.464 4.527 0.000 0.000 0.300 301 F C 2.147 177.969 175.800 0.036 0.000 1.085 301 F CA 2.061 60.143 58.000 0.135 0.000 1.326 301 F CB -0.838 38.191 39.000 0.049 0.000 1.027 301 F HN 0.828 nan 8.300 nan 0.000 0.497 302 H N 0.674 119.084 119.070 -1.100 0.000 2.344 302 H HA -0.028 4.528 4.556 -0.000 0.000 0.307 302 H C 2.202 177.341 175.328 -0.315 0.000 1.057 302 H CA 1.997 57.544 56.048 -0.834 0.000 1.373 302 H CB -0.264 28.925 29.762 -0.955 0.000 1.421 302 H HN 0.484 nan 8.280 nan 0.000 0.532 303 C N -0.910 118.355 119.300 -0.058 0.000 2.780 303 C HA 0.497 4.957 4.460 0.000 0.000 0.267 303 C C 1.823 176.744 174.990 -0.114 0.000 1.266 303 C CA 0.535 59.547 59.018 -0.010 0.000 1.709 303 C CB -0.097 27.685 27.740 0.070 0.000 1.975 303 C HN 0.738 nan 8.230 nan 0.000 0.582 304 G N 0.643 109.349 108.800 -0.157 0.000 2.162 304 G HA2 0.001 3.961 3.960 0.000 0.000 0.260 304 G HA3 0.001 3.961 3.960 0.000 0.000 0.260 304 G C 0.452 175.183 174.900 -0.282 0.000 0.976 304 G CA 0.257 45.265 45.100 -0.154 0.000 0.655 304 G HN 1.299 nan 8.290 nan 0.000 0.533 305 G N 0.290 108.767 108.800 -0.539 0.000 2.343 305 G HA2 0.618 4.578 3.960 0.000 0.000 0.254 305 G HA3 0.618 4.578 3.960 0.000 0.000 0.254 305 G C 0.573 175.167 174.900 -0.510 0.000 1.277 305 G CA 0.644 45.054 45.100 -1.149 0.000 0.909 305 G HN 1.215 nan 8.290 nan 0.000 0.502 306 G N 1.066 109.723 108.800 -0.238 0.000 2.356 306 G HA2 0.558 4.518 3.960 0.000 0.000 0.322 306 G HA3 0.558 4.518 3.960 0.000 0.000 0.322 306 G C -0.806 174.096 174.900 0.003 0.000 1.125 306 G CA -0.515 44.547 45.100 -0.063 0.000 0.885 306 G HN 0.470 nan 8.290 nan 0.000 0.467 307 L N 0.603 121.792 121.223 -0.056 0.000 2.370 307 L HA 0.804 5.144 4.340 0.000 0.000 0.266 307 L C 0.251 176.993 176.870 -0.213 0.000 1.002 307 L CA -0.597 54.104 54.840 -0.232 0.000 0.818 307 L CB 1.919 43.777 42.059 -0.335 0.000 1.325 307 L HN 0.652 nan 8.230 nan 0.000 0.418 308 T N -0.186 114.111 114.554 -0.428 0.000 2.816 308 T HA 0.401 4.751 4.350 0.000 0.000 0.299 308 T C -1.236 173.197 174.700 -0.445 0.000 1.230 308 T CA -0.165 61.757 62.100 -0.298 0.000 1.007 308 T CB 1.051 69.807 68.868 -0.187 0.000 1.289 308 T HN 0.689 nan 8.240 nan 0.000 0.508 309 D N 0.687 120.950 120.400 -0.228 0.000 2.760 309 D HA -0.134 4.506 4.640 0.000 0.000 0.244 309 D C -1.319 174.886 176.300 -0.158 0.000 1.123 309 D CA 0.697 54.600 54.000 -0.161 0.000 0.719 309 D CB -1.094 39.606 40.800 -0.166 0.000 1.045 309 D HN 0.443 nan 8.370 nan 0.000 0.426 310 W N 2.141 123.407 121.300 -0.058 0.000 2.368 310 W HA 0.287 4.947 4.660 -0.000 0.000 0.316 310 W C 1.060 177.597 176.519 0.030 0.000 1.375 310 W CA -0.570 56.773 57.345 -0.002 0.000 1.261 310 W CB 0.594 30.069 29.460 0.026 0.000 1.298 310 W HN -0.146 nan 8.180 nan 0.000 0.539 311 K N 4.982 125.521 120.400 0.231 0.000 2.154 311 K HA 0.143 4.463 4.320 0.000 0.000 0.264 311 K C -1.277 175.442 176.600 0.199 0.000 1.008 311 K CA -1.752 54.637 56.287 0.170 0.000 0.937 311 K CB -0.043 32.524 32.500 0.112 0.000 1.002 311 K HN 0.092 nan 8.250 nan 0.000 0.469 312 P HA -0.247 nan 4.420 nan 0.000 0.225 312 P C 0.300 177.678 177.300 0.130 0.000 1.154 312 P CA 1.893 65.067 63.100 0.122 0.000 0.933 312 P CB 0.074 31.827 31.700 0.088 0.000 0.790 313 S N -2.898 112.883 115.700 0.135 0.000 2.668 313 S HA 0.299 4.769 4.470 0.000 0.000 0.244 313 S C -0.078 174.621 174.600 0.163 0.000 1.140 313 S CA -0.681 57.598 58.200 0.130 0.000 1.134 313 S CB -0.249 63.010 63.200 0.098 0.000 0.954 313 S HN 0.089 nan 8.310 nan 0.000 0.490 314 E N 1.708 122.046 120.200 0.230 0.000 2.283 314 E HA 0.298 4.648 4.350 0.000 0.000 0.278 314 E C -1.076 175.721 176.600 0.329 0.000 1.027 314 E CA -0.522 56.052 56.400 0.291 0.000 0.843 314 E CB 0.781 30.702 29.700 0.368 0.000 1.062 314 E HN 0.288 nan 8.360 nan 0.000 0.401 315 D N 3.596 124.186 120.400 0.316 0.000 2.313 315 D HA 0.120 4.760 4.640 0.000 0.000 0.239 315 D C -1.872 174.688 176.300 0.433 0.000 1.142 315 D CA -2.212 51.981 54.000 0.321 0.000 0.847 315 D CB 1.303 42.289 40.800 0.311 0.000 1.082 315 D HN 0.050 nan 8.370 nan 0.000 0.480 316 P HA -0.156 nan 4.420 nan 0.000 0.216 316 P C 0.889 178.530 177.300 0.567 0.000 1.157 316 P CA 1.396 64.712 63.100 0.359 0.000 0.880 316 P CB 0.035 31.748 31.700 0.022 0.000 0.791 317 W N -0.039 121.541 121.300 0.467 0.000 2.381 317 W HA -0.084 4.577 4.660 0.000 0.000 0.301 317 W C 2.513 179.354 176.519 0.535 0.000 1.205 317 W CA 0.598 58.213 57.345 0.450 0.000 1.285 317 W CB -0.455 29.146 29.460 0.234 0.000 1.133 317 W HN 0.028 nan 8.180 nan 0.000 0.521 318 E N -0.140 120.476 120.200 0.693 0.000 2.051 318 E HA -0.251 4.099 4.350 0.000 0.000 0.192 318 E C 2.237 179.056 176.600 0.365 0.000 0.991 318 E CA 1.100 57.764 56.400 0.440 0.000 0.799 318 E CB -0.260 29.613 29.700 0.289 0.000 0.748 318 E HN 0.165 nan 8.360 nan 0.000 0.449 319 Q N -0.126 119.937 119.800 0.438 0.000 2.096 319 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 319 Q C 1.984 178.349 176.000 0.608 0.000 0.982 319 Q CA 1.564 57.632 55.803 0.441 0.000 0.850 319 Q CB -0.665 28.325 28.738 0.420 0.000 0.901 319 Q HN 0.545 nan 8.270 nan 0.000 0.422 320 H N 0.008 119.475 119.070 0.662 0.000 2.290 320 H HA -0.120 4.436 4.556 0.000 0.000 0.298 320 H C 1.886 177.543 175.328 0.548 0.000 1.087 320 H CA 1.592 58.078 56.048 0.730 0.000 1.291 320 H CB 0.208 30.386 29.762 0.694 0.000 1.369 320 H HN 0.307 nan 8.280 nan 0.000 0.492 321 A N 0.768 123.966 122.820 0.631 0.000 1.898 321 A HA -0.174 4.146 4.320 0.000 0.000 0.216 321 A C 2.245 179.969 177.584 0.233 0.000 1.181 321 A CA 1.625 53.902 52.037 0.400 0.000 0.620 321 A CB -0.543 18.628 19.000 0.285 0.000 0.819 321 A HN 0.479 nan 8.150 nan 0.000 0.442 322 K N -1.546 118.863 120.400 0.014 0.000 2.044 322 K HA -0.216 4.104 4.320 0.000 0.000 0.210 322 K C 1.675 178.025 176.600 -0.417 0.000 1.049 322 K CA 2.061 58.093 56.287 -0.425 0.000 0.927 322 K CB -0.267 31.854 32.500 -0.631 0.000 0.713 322 K HN 0.697 nan 8.250 nan 0.000 0.443 323 W N -1.454 119.816 121.300 -0.051 0.000 2.808 323 W HA 0.138 4.798 4.660 0.000 0.000 0.266 323 W C 0.065 176.241 176.519 -0.572 0.000 1.247 323 W CA -0.386 56.735 57.345 -0.373 0.000 1.440 323 W CB 0.531 29.648 29.460 -0.572 0.000 1.040 323 W HN -0.060 nan 8.180 nan 0.000 0.606 324 Y N 0.644 121.199 120.300 0.424 0.000 2.470 324 Y HA 0.248 4.798 4.550 -0.000 0.000 0.352 324 Y C -1.696 174.399 175.900 0.324 0.000 0.967 324 Y CA -2.022 56.284 58.100 0.344 0.000 1.121 324 Y CB 0.256 38.916 38.460 0.333 0.000 1.149 324 Y HN -0.208 nan 8.280 nan 0.000 0.641 325 P HA -0.114 nan 4.420 nan 0.000 0.220 325 P C 1.373 178.765 177.300 0.154 0.000 1.148 325 P CA 1.287 64.511 63.100 0.206 0.000 0.803 325 P CB 0.335 32.028 31.700 -0.013 0.000 0.782 326 G N -0.531 108.368 108.800 0.165 0.000 3.327 326 G HA2 0.026 3.986 3.960 0.000 0.000 0.240 326 G HA3 0.026 3.986 3.960 0.000 0.000 0.240 326 G C 0.098 175.079 174.900 0.135 0.000 1.222 326 G CA -0.235 44.937 45.100 0.119 0.000 0.871 326 G HN 0.371 nan 8.290 nan 0.000 0.525 327 C N 0.643 120.046 119.300 0.171 0.000 2.499 327 C HA 0.403 4.863 4.460 0.000 0.000 0.386 327 C C 2.029 177.013 174.990 -0.009 0.000 1.293 327 C CA -0.715 58.384 59.018 0.134 0.000 1.884 327 C CB 0.634 28.528 27.740 0.257 0.000 2.509 327 C HN 0.603 nan 8.230 nan 0.000 0.566 328 K N 3.397 123.725 120.400 -0.121 0.000 2.057 328 K HA -0.189 4.131 4.320 0.000 0.000 0.207 328 K C 1.563 177.991 176.600 -0.287 0.000 1.049 328 K CA 1.919 58.068 56.287 -0.230 0.000 0.931 328 K CB -0.345 31.998 32.500 -0.261 0.000 0.714 328 K HN 0.929 nan 8.250 nan 0.000 0.440 329 Y N 1.375 121.328 120.300 -0.578 0.000 2.224 329 Y HA -0.237 4.314 4.550 0.000 0.000 0.289 329 Y C 1.916 177.751 175.900 -0.109 0.000 1.146 329 Y CA 1.441 59.361 58.100 -0.301 0.000 1.182 329 Y CB -0.267 38.023 38.460 -0.282 0.000 0.983 329 Y HN 0.124 nan 8.280 nan 0.000 0.524 330 L N -0.161 120.968 121.223 -0.155 0.000 2.046 330 L HA -0.138 4.202 4.340 0.000 0.000 0.208 330 L C 2.176 178.901 176.870 -0.241 0.000 1.077 330 L CA 1.743 56.464 54.840 -0.198 0.000 0.747 330 L CB -1.027 40.924 42.059 -0.180 0.000 0.896 330 L HN 0.400 nan 8.230 nan 0.000 0.432 331 L N -0.312 120.814 121.223 -0.162 0.000 2.027 331 L HA -0.167 4.173 4.340 0.000 0.000 0.206 331 L C 2.382 179.147 176.870 -0.175 0.000 1.074 331 L CA 1.807 56.569 54.840 -0.130 0.000 0.745 331 L CB -0.648 41.365 42.059 -0.077 0.000 0.898 331 L HN 0.380 nan 8.230 nan 0.000 0.433 332 E N -1.250 118.833 120.200 -0.196 0.000 2.150 332 E HA -0.202 4.148 4.350 0.000 0.000 0.193 332 E C 2.083 178.528 176.600 -0.259 0.000 0.985 332 E CA 0.890 57.181 56.400 -0.182 0.000 0.814 332 E CB 0.057 29.683 29.700 -0.124 0.000 0.752 332 E HN 0.536 nan 8.360 nan 0.000 0.466 333 Q N 0.011 119.561 119.800 -0.416 0.000 2.089 333 Q HA -0.002 4.338 4.340 0.000 0.000 0.195 333 Q C 1.701 177.355 176.000 -0.575 0.000 0.963 333 Q CA 0.980 56.475 55.803 -0.513 0.000 0.834 333 Q CB 0.275 28.585 28.738 -0.713 0.000 0.906 333 Q HN 0.063 nan 8.270 nan 0.000 0.452 334 K N -0.646 119.383 120.400 -0.618 0.000 2.391 334 K HA 0.255 4.575 4.320 0.000 0.000 0.197 334 K C 0.575 176.991 176.600 -0.306 0.000 1.087 334 K CA 0.666 56.565 56.287 -0.647 0.000 1.012 334 K CB 1.115 33.039 32.500 -0.959 0.000 0.925 334 K HN 0.255 nan 8.250 nan 0.000 0.547 335 G N 2.062 110.741 108.800 -0.202 0.000 2.755 335 G HA2 -0.278 3.682 3.960 0.000 0.000 0.686 335 G HA3 -0.278 3.682 3.960 0.000 0.000 0.686 335 G C 0.533 175.420 174.900 -0.022 0.000 1.427 335 G CA -0.078 44.963 45.100 -0.098 0.000 0.873 335 G HN 0.142 nan 8.290 nan 0.000 0.580 336 Q N 0.104 119.893 119.800 -0.018 0.000 2.082 336 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 336 Q C 2.441 178.454 176.000 0.021 0.000 1.002 336 Q CA 2.206 58.009 55.803 0.000 0.000 0.868 336 Q CB -0.160 28.573 28.738 -0.009 0.000 0.931 336 Q HN 0.776 nan 8.270 nan 0.000 0.414 337 E N 0.294 120.507 120.200 0.022 0.000 2.058 337 E HA -0.214 4.136 4.350 0.000 0.000 0.194 337 E C 1.850 178.477 176.600 0.046 0.000 0.997 337 E CA 1.174 57.589 56.400 0.026 0.000 0.801 337 E CB -0.683 29.030 29.700 0.020 0.000 0.746 337 E HN 0.469 nan 8.360 nan 0.000 0.450 338 Y N 1.668 121.936 120.300 -0.054 0.000 2.114 338 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 338 Y C 2.268 178.162 175.900 -0.009 0.000 1.165 338 Y CA 1.643 59.713 58.100 -0.051 0.000 1.148 338 Y CB -0.344 38.050 38.460 -0.111 0.000 0.972 338 Y HN -0.078 nan 8.280 nan 0.000 0.504 339 I N 0.271 120.877 120.570 0.061 0.000 2.113 339 I HA -0.377 3.793 4.170 0.000 0.000 0.238 339 I C 2.164 178.294 176.117 0.022 0.000 1.070 339 I CA 1.623 62.947 61.300 0.040 0.000 1.332 339 I CB -0.666 37.389 38.000 0.093 0.000 1.044 339 I HN 0.290 nan 8.210 nan 0.000 0.402 340 N N 1.113 119.822 118.700 0.015 0.000 2.094 340 N HA -0.248 4.492 4.740 0.000 0.000 0.191 340 N C 1.616 177.128 175.510 0.003 0.000 1.023 340 N CA 1.857 54.919 53.050 0.019 0.000 0.857 340 N CB -0.908 37.580 38.487 0.003 0.000 1.013 340 N HN 0.401 nan 8.380 nan 0.000 0.426 341 N N 1.164 119.832 118.700 -0.053 0.000 2.037 341 N HA -0.150 4.590 4.740 0.000 0.000 0.196 341 N C 1.571 177.008 175.510 -0.120 0.000 1.034 341 N CA 1.289 54.285 53.050 -0.090 0.000 0.861 341 N CB -0.138 38.271 38.487 -0.131 0.000 1.039 341 N HN 0.060 nan 8.380 nan 0.000 0.427 342 I N 0.460 120.907 120.570 -0.205 0.000 2.208 342 I HA -0.246 3.924 4.170 0.000 0.000 0.245 342 I C 2.006 177.994 176.117 -0.215 0.000 1.097 342 I CA 1.542 62.697 61.300 -0.242 0.000 1.363 342 I CB -1.571 36.239 38.000 -0.318 0.000 1.051 342 I HN 0.443 nan 8.210 nan 0.000 0.413 343 H N 0.053 119.062 119.070 -0.101 0.000 2.436 343 H HA 0.056 4.612 4.556 0.000 0.000 0.294 343 H C 2.454 177.781 175.328 -0.003 0.000 1.048 343 H CA 0.774 56.790 56.048 -0.055 0.000 1.353 343 H CB 0.307 30.032 29.762 -0.062 0.000 1.414 343 H HN 0.271 nan 8.280 nan 0.000 0.536 344 L N 0.320 121.585 121.223 0.070 0.000 2.017 344 L HA -0.175 4.165 4.340 0.000 0.000 0.208 344 L C 2.571 179.442 176.870 0.001 0.000 1.073 344 L CA 1.517 56.375 54.840 0.029 0.000 0.745 344 L CB -0.664 41.398 42.059 0.005 0.000 0.894 344 L HN 0.255 nan 8.230 nan 0.000 0.432 345 T N -2.046 112.494 114.554 -0.023 0.000 2.635 345 T HA -0.320 4.030 4.350 0.000 0.000 0.267 345 T C 1.752 176.430 174.700 -0.036 0.000 1.040 345 T CA 1.963 64.040 62.100 -0.038 0.000 1.156 345 T CB -0.551 68.284 68.868 -0.055 0.000 0.863 345 T HN 0.458 nan 8.240 nan 0.000 0.430 346 H N 1.428 120.423 119.070 -0.125 0.000 2.289 346 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 346 H C 2.345 177.626 175.328 -0.078 0.000 1.091 346 H CA 2.068 58.038 56.048 -0.131 0.000 1.274 346 H CB -0.513 29.125 29.762 -0.206 0.000 1.364 346 H HN 0.227 nan 8.280 nan 0.000 0.490 347 S N 0.432 116.082 115.700 -0.085 0.000 2.359 347 S HA -0.187 4.283 4.470 0.000 0.000 0.222 347 S C 2.159 176.675 174.600 -0.139 0.000 1.038 347 S CA 1.324 59.457 58.200 -0.113 0.000 1.051 347 S CB -0.713 62.488 63.200 0.001 0.000 0.944 347 S HN 0.406 nan 8.310 nan 0.000 0.433 348 L N 2.305 123.475 121.223 -0.087 0.000 2.013 348 L HA -0.193 4.147 4.340 0.000 0.000 0.212 348 L C 2.319 179.132 176.870 -0.095 0.000 1.073 348 L CA 2.464 57.260 54.840 -0.074 0.000 0.753 348 L CB -0.998 41.031 42.059 -0.050 0.000 0.890 348 L HN 0.415 nan 8.230 nan 0.000 0.432 349 E N -0.381 119.746 120.200 -0.121 0.000 2.012 349 E HA -0.246 4.104 4.350 0.000 0.000 0.197 349 E C 1.940 178.452 176.600 -0.146 0.000 1.007 349 E CA 1.957 58.284 56.400 -0.122 0.000 0.816 349 E CB -0.560 29.067 29.700 -0.122 0.000 0.762 349 E HN 0.527 nan 8.360 nan 0.000 0.451 350 E N 0.198 120.254 120.200 -0.240 0.000 2.058 350 E HA -0.210 4.140 4.350 0.000 0.000 0.194 350 E C 2.349 178.871 176.600 -0.130 0.000 0.997 350 E CA 1.349 57.621 56.400 -0.212 0.000 0.801 350 E CB -1.084 28.422 29.700 -0.324 0.000 0.746 350 E HN 0.519 nan 8.360 nan 0.000 0.450 351 C N 0.933 120.160 119.300 -0.121 0.000 2.419 351 C HA -0.038 4.422 4.460 0.000 0.000 0.283 351 C C 2.340 177.295 174.990 -0.059 0.000 1.373 351 C CA 0.226 59.198 59.018 -0.076 0.000 1.781 351 C CB -0.925 26.775 27.740 -0.066 0.000 1.886 351 C HN 0.264 nan 8.230 nan 0.000 0.520 352 L N 0.906 122.091 121.223 -0.063 0.000 2.307 352 L HA 0.306 4.646 4.340 0.000 0.000 0.211 352 L C 1.004 177.849 176.870 -0.042 0.000 1.099 352 L CA 1.246 56.057 54.840 -0.047 0.000 0.816 352 L CB -0.430 41.601 42.059 -0.046 0.000 0.952 352 L HN 0.179 nan 8.230 nan 0.000 0.455 353 V N 1.919 121.803 119.914 -0.049 0.000 2.322 353 V HA 0.496 4.616 4.120 0.000 0.000 0.258 353 V C 0.921 176.995 176.094 -0.034 0.000 1.074 353 V CA 0.276 62.552 62.300 -0.040 0.000 0.909 353 V CB -0.382 31.415 31.823 -0.043 0.000 1.090 353 V HN 0.577 nan 8.190 nan 0.000 0.486 354 R N 0.000 120.484 120.500 -0.026 0.000 2.786 354 R HA 0.000 4.340 4.340 0.000 0.000 0.208 354 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 354 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535