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 1xb1_1_E DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIHL TRSLEGALVQ DATA SEQUENCE TT 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.590 175.510 0.133 0.000 1.280 255 N CA 0.000 53.131 53.050 0.136 0.000 0.885 255 N CB 0.000 38.575 38.487 0.147 0.000 1.341 256 L N 2.472 123.699 121.223 0.006 0.000 2.305 256 L HA 0.464 4.805 4.340 0.001 0.000 0.281 256 L C -1.761 174.913 176.870 -0.327 0.000 1.085 256 L CA -1.559 53.228 54.840 -0.089 0.000 0.813 256 L CB 0.650 42.685 42.059 -0.041 0.000 1.157 256 L HN 0.453 nan 8.230 nan 0.000 0.436 257 P HA -0.043 nan 4.420 nan 0.000 0.264 257 P C 0.105 177.226 177.300 -0.299 0.000 1.193 257 P CA -0.058 62.595 63.100 -0.744 0.000 0.763 257 P CB 0.735 32.194 31.700 -0.400 0.000 0.810 258 R N 2.826 123.175 120.500 -0.252 0.000 2.237 258 R HA -0.091 4.250 4.340 0.001 0.000 0.219 258 R C 0.307 176.601 176.300 -0.011 0.000 1.080 258 R CA 0.829 56.873 56.100 -0.093 0.000 0.995 258 R CB 0.033 30.294 30.300 -0.066 0.000 0.875 258 R HN 0.413 nan 8.270 nan 0.000 0.462 259 N N -0.517 118.205 118.700 0.036 0.000 2.722 259 N HA 0.116 4.857 4.740 0.001 0.000 0.242 259 N C -2.275 173.316 175.510 0.136 0.000 1.398 259 N CA -1.749 51.357 53.050 0.094 0.000 0.755 259 N CB 1.634 40.220 38.487 0.164 0.000 1.268 259 N HN -0.125 nan 8.380 nan 0.000 0.522 260 P HA -0.198 nan 4.420 nan 0.000 0.216 260 P C 1.254 178.570 177.300 0.026 0.000 1.153 260 P CA 1.372 64.525 63.100 0.090 0.000 0.858 260 P CB 0.107 31.832 31.700 0.043 0.000 0.789 261 S N -0.837 114.847 115.700 -0.026 0.000 2.420 261 S HA -0.128 4.343 4.470 0.001 0.000 0.237 261 S C 1.681 176.195 174.600 -0.144 0.000 1.023 261 S CA 1.191 59.343 58.200 -0.081 0.000 0.991 261 S CB -1.069 62.072 63.200 -0.099 0.000 0.792 261 S HN 0.026 nan 8.310 nan 0.000 0.488 262 M N 1.551 121.050 119.600 -0.168 0.000 2.549 262 M HA 0.230 4.711 4.480 0.001 0.000 0.273 262 M C 1.201 177.209 176.300 -0.485 0.000 1.213 262 M CA 0.216 55.342 55.300 -0.290 0.000 0.976 262 M CB -0.885 31.479 32.600 -0.393 0.000 1.457 262 M HN 0.289 nan 8.290 nan 0.000 0.485 263 T N 0.596 114.923 114.554 -0.377 0.000 2.746 263 T HA -0.045 4.306 4.350 0.001 0.000 0.267 263 T C 1.170 175.496 174.700 -0.625 0.000 1.039 263 T CA 1.329 63.055 62.100 -0.622 0.000 1.142 263 T CB -0.148 68.695 68.868 -0.042 0.000 0.866 263 T HN 0.588 nan 8.240 nan 0.000 0.444 264 G N -0.783 107.829 108.800 -0.314 0.000 2.415 264 G HA2 0.345 4.306 3.960 0.001 0.000 0.269 264 G HA3 0.345 4.306 3.960 0.001 0.000 0.269 264 G C 0.267 175.078 174.900 -0.148 0.000 1.209 264 G CA -0.562 44.438 45.100 -0.167 0.000 0.835 264 G HN 0.265 nan 8.290 nan 0.000 0.534 265 Y N 1.453 121.666 120.300 -0.144 0.000 2.097 265 Y HA -0.213 4.338 4.550 0.001 0.000 0.282 265 Y C 2.613 178.475 175.900 -0.062 0.000 1.152 265 Y CA 2.569 60.614 58.100 -0.091 0.000 1.136 265 Y CB -0.045 38.393 38.460 -0.036 0.000 0.975 265 Y HN 0.617 nan 8.280 nan 0.000 0.498 266 E N 0.393 120.528 120.200 -0.108 0.000 2.070 266 E HA -0.213 4.138 4.350 0.001 0.000 0.197 266 E C 2.351 178.828 176.600 -0.205 0.000 1.004 266 E CA 1.642 57.931 56.400 -0.185 0.000 0.805 266 E CB -0.677 29.004 29.700 -0.031 0.000 0.744 266 E HN 0.564 nan 8.360 nan 0.000 0.451 267 A N 0.494 123.215 122.820 -0.163 0.000 2.070 267 A HA -0.166 4.154 4.320 0.001 0.000 0.220 267 A C 1.946 179.418 177.584 -0.186 0.000 1.159 267 A CA 1.303 53.242 52.037 -0.164 0.000 0.656 267 A CB -0.251 18.649 19.000 -0.167 0.000 0.800 267 A HN 0.072 nan 8.150 nan 0.000 0.453 268 R N -1.026 119.356 120.500 -0.197 0.000 2.100 268 R HA 0.147 4.487 4.340 0.001 0.000 0.220 268 R C 2.043 178.355 176.300 0.019 0.000 1.091 268 R CA 0.663 56.713 56.100 -0.083 0.000 0.986 268 R CB -0.390 29.899 30.300 -0.017 0.000 0.888 268 R HN 0.473 nan 8.270 nan 0.000 0.444 269 L N 1.337 122.460 121.223 -0.166 0.000 2.083 269 L HA -0.122 4.218 4.340 0.001 0.000 0.209 269 L C 2.052 178.963 176.870 0.067 0.000 1.083 269 L CA 1.513 56.290 54.840 -0.105 0.000 0.752 269 L CB -0.263 41.522 42.059 -0.456 0.000 0.899 269 L HN 0.242 nan 8.230 nan 0.000 0.433 270 I N 0.036 120.588 120.570 -0.029 0.000 3.334 270 I HA -0.219 3.951 4.170 0.001 0.000 0.282 270 I C 1.940 178.056 176.117 -0.002 0.000 1.313 270 I CA 1.185 62.480 61.300 -0.008 0.000 1.396 270 I CB 0.034 38.008 38.000 -0.043 0.000 1.054 270 I HN 0.400 nan 8.210 nan 0.000 0.495 271 T N -3.057 111.469 114.554 -0.046 0.000 3.081 271 T HA 0.035 4.385 4.350 0.001 0.000 0.255 271 T C 1.282 175.862 174.700 -0.200 0.000 1.113 271 T CA 0.271 62.280 62.100 -0.152 0.000 1.082 271 T CB -0.327 68.394 68.868 -0.246 0.000 0.939 271 T HN 0.222 nan 8.240 nan 0.000 0.506 272 F N 2.203 122.156 119.950 0.006 0.000 2.092 272 F HA 0.395 4.922 4.527 0.001 0.000 0.286 272 F C 2.616 178.534 175.800 0.197 0.000 1.116 272 F CA 0.726 58.787 58.000 0.102 0.000 1.185 272 F CB -1.145 37.756 39.000 -0.164 0.000 1.034 272 F HN 0.374 nan 8.300 nan 0.000 0.479 273 G N 0.690 109.677 108.800 0.313 0.000 2.952 273 G HA2 -0.495 3.465 3.960 0.001 0.000 0.346 273 G HA3 -0.495 3.465 3.960 0.001 0.000 0.346 273 G C 1.306 176.337 174.900 0.218 0.000 1.191 273 G CA 1.855 47.075 45.100 0.200 0.000 0.961 273 G HN 0.567 nan 8.290 nan 0.000 0.588 274 T N -1.542 113.122 114.554 0.184 0.000 3.163 274 T HA 0.030 4.380 4.350 0.001 0.000 0.260 274 T C 1.149 175.957 174.700 0.180 0.000 1.156 274 T CA 0.972 63.152 62.100 0.134 0.000 1.072 274 T CB -0.283 68.629 68.868 0.074 0.000 0.937 274 T HN 0.813 nan 8.240 nan 0.000 0.528 275 W N 2.529 123.902 121.300 0.121 0.000 2.571 275 W HA 0.011 4.672 4.660 0.001 0.000 0.351 275 W C -0.733 175.836 176.519 0.083 0.000 1.106 275 W CA 0.194 57.654 57.345 0.192 0.000 1.158 275 W CB -0.555 29.093 29.460 0.314 0.000 1.161 275 W HN 0.317 nan 8.180 nan 0.000 0.578 276 M N 8.195 127.533 119.600 -0.436 0.000 2.561 276 M HA 0.215 4.696 4.480 0.001 0.000 0.266 276 M C -1.559 174.136 176.300 -1.009 0.000 1.080 276 M CA -0.116 54.868 55.300 -0.527 0.000 0.993 276 M CB 0.451 32.771 32.600 -0.467 0.000 1.303 276 M HN 0.205 nan 8.290 nan 0.000 0.462 277 Y N -1.576 118.473 120.300 -0.420 0.000 2.644 277 Y HA 0.249 4.800 4.550 0.001 0.000 0.338 277 Y C 1.346 177.273 175.900 0.045 0.000 1.119 277 Y CA -0.730 57.218 58.100 -0.255 0.000 1.060 277 Y CB 1.428 39.596 38.460 -0.487 0.000 1.294 277 Y HN 0.500 nan 8.280 nan 0.000 0.472 278 S N -0.456 115.404 115.700 0.266 0.000 2.374 278 S HA -0.138 4.332 4.470 0.001 0.000 0.227 278 S C 0.654 175.385 174.600 0.219 0.000 1.037 278 S CA 1.258 59.586 58.200 0.213 0.000 1.024 278 S CB -1.171 62.155 63.200 0.210 0.000 0.861 278 S HN 0.520 nan 8.310 nan 0.000 0.456 279 V N 1.107 121.180 119.914 0.265 0.000 2.546 279 V HA 0.497 4.617 4.120 0.001 0.000 0.284 279 V C 0.021 176.162 176.094 0.077 0.000 1.050 279 V CA -1.194 61.175 62.300 0.115 0.000 0.981 279 V CB 0.390 32.157 31.823 -0.093 0.000 0.990 279 V HN 0.309 nan 8.190 nan 0.000 0.474 280 N N 3.863 122.542 118.700 -0.035 0.000 2.440 280 N HA 0.033 4.773 4.740 0.001 0.000 0.265 280 N C 1.208 176.485 175.510 -0.389 0.000 1.239 280 N CA 0.494 53.476 53.050 -0.114 0.000 0.909 280 N CB 0.909 39.349 38.487 -0.078 0.000 1.066 280 N HN 0.908 nan 8.380 nan 0.000 0.474 281 K N 2.676 122.739 120.400 -0.562 0.000 2.211 281 K HA -0.147 4.174 4.320 0.001 0.000 0.204 281 K C 0.542 176.558 176.600 -0.973 0.000 1.047 281 K CA 1.088 56.623 56.287 -1.253 0.000 0.935 281 K CB 0.039 31.875 32.500 -1.107 0.000 0.728 281 K HN 0.484 nan 8.250 nan 0.000 0.452 282 E N 1.481 121.409 120.200 -0.453 0.000 2.150 282 E HA -0.145 4.206 4.350 0.001 0.000 0.193 282 E C 1.986 178.501 176.600 -0.141 0.000 0.985 282 E CA 1.166 57.444 56.400 -0.202 0.000 0.814 282 E CB -0.007 29.659 29.700 -0.058 0.000 0.752 282 E HN 0.573 nan 8.360 nan 0.000 0.466 283 Q N -0.046 119.627 119.800 -0.213 0.000 2.269 283 Q HA 0.065 4.406 4.340 0.001 0.000 0.201 283 Q C 2.277 178.150 176.000 -0.211 0.000 0.946 283 Q CA 0.360 56.078 55.803 -0.142 0.000 0.877 283 Q CB 0.172 28.854 28.738 -0.093 0.000 0.963 283 Q HN 0.216 nan 8.270 nan 0.000 0.472 284 L N -0.267 120.720 121.223 -0.393 0.000 2.131 284 L HA -0.048 4.293 4.340 0.001 0.000 0.206 284 L C 2.395 179.216 176.870 -0.083 0.000 1.087 284 L CA 0.844 55.509 54.840 -0.293 0.000 0.767 284 L CB -0.384 41.296 42.059 -0.631 0.000 0.917 284 L HN 0.165 nan 8.230 nan 0.000 0.441 285 A N 0.206 122.897 122.820 -0.216 0.000 1.930 285 A HA -0.148 4.173 4.320 0.001 0.000 0.217 285 A C 2.362 180.063 177.584 0.195 0.000 1.175 285 A CA 1.169 53.210 52.037 0.005 0.000 0.627 285 A CB -0.367 18.492 19.000 -0.236 0.000 0.815 285 A HN 0.308 nan 8.150 nan 0.000 0.443 286 R N -0.485 120.140 120.500 0.209 0.000 2.148 286 R HA 0.055 4.396 4.340 0.001 0.000 0.223 286 R C 1.812 178.111 176.300 -0.002 0.000 1.088 286 R CA 0.887 57.097 56.100 0.185 0.000 0.985 286 R CB -0.287 30.083 30.300 0.117 0.000 0.880 286 R HN 0.437 nan 8.270 nan 0.000 0.451 287 A N 0.207 122.782 122.820 -0.407 0.000 2.276 287 A HA 0.285 4.605 4.320 0.001 0.000 0.212 287 A C 1.348 178.525 177.584 -0.679 0.000 1.230 287 A CA 0.650 51.979 52.037 -1.180 0.000 0.844 287 A CB -0.212 18.212 19.000 -0.960 0.000 0.860 287 A HN 0.445 nan 8.150 nan 0.000 0.486 288 G N -1.584 107.060 108.800 -0.261 0.000 2.241 288 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 288 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 288 G C 0.053 174.906 174.900 -0.079 0.000 0.998 288 G CA 0.215 45.199 45.100 -0.194 0.000 0.621 288 G HN 0.355 nan 8.290 nan 0.000 0.519 289 F N 0.863 120.858 119.950 0.075 0.000 2.406 289 F HA 0.656 5.184 4.527 0.001 0.000 0.327 289 F C 0.626 176.508 175.800 0.136 0.000 1.153 289 F CA -0.352 57.662 58.000 0.023 0.000 1.218 289 F CB 0.528 39.521 39.000 -0.013 0.000 1.215 289 F HN 0.360 nan 8.300 nan 0.000 0.570 290 Y N -0.529 119.878 120.300 0.178 0.000 2.479 290 Y HA 0.759 5.310 4.550 0.001 0.000 0.338 290 Y C -0.833 174.828 175.900 -0.398 0.000 1.055 290 Y CA -2.519 55.468 58.100 -0.190 0.000 1.023 290 Y CB 0.315 38.703 38.460 -0.120 0.000 1.287 290 Y HN 0.811 nan 8.280 nan 0.000 0.447 291 A N 4.044 126.405 122.820 -0.766 0.000 2.520 291 A HA 0.351 4.671 4.320 0.001 0.000 0.245 291 A C 0.572 178.125 177.584 -0.051 0.000 1.072 291 A CA -0.215 51.561 52.037 -0.435 0.000 0.761 291 A CB -0.204 18.488 19.000 -0.513 0.000 1.004 291 A HN 0.961 nan 8.150 nan 0.000 0.499 292 I N 1.568 122.138 120.570 0.000 0.000 3.419 292 I HA 0.145 4.316 4.170 0.001 0.000 0.286 292 I C 1.491 177.637 176.117 0.048 0.000 1.268 292 I CA 0.977 62.314 61.300 0.061 0.000 1.414 292 I CB -0.204 37.810 38.000 0.022 0.000 1.074 292 I HN 0.959 nan 8.210 nan 0.000 0.457 293 G N 2.128 110.957 108.800 0.048 0.000 2.325 293 G HA2 -0.206 3.754 3.960 0.001 0.000 0.248 293 G HA3 -0.206 3.754 3.960 0.001 0.000 0.248 293 G C -0.158 174.764 174.900 0.036 0.000 1.108 293 G CA -0.473 44.656 45.100 0.048 0.000 0.881 293 G HN 0.479 nan 8.290 nan 0.000 0.494 294 Q N -0.308 119.511 119.800 0.031 0.000 2.759 294 Q HA 0.431 4.772 4.340 0.001 0.000 0.225 294 Q C 0.312 176.303 176.000 -0.015 0.000 0.823 294 Q CA -0.485 55.323 55.803 0.009 0.000 0.828 294 Q CB 1.599 30.337 28.738 -0.001 0.000 1.425 294 Q HN 0.475 nan 8.270 nan 0.000 0.449 295 E N 0.528 120.723 120.200 -0.009 0.000 3.431 295 E HA -0.273 4.077 4.350 0.001 0.000 0.294 295 E C -0.006 176.402 176.600 -0.319 0.000 1.487 295 E CA 1.899 58.258 56.400 -0.067 0.000 2.027 295 E CB -0.500 29.152 29.700 -0.080 0.000 1.966 295 E HN 0.855 nan 8.360 nan 0.000 0.482 296 D N 1.063 121.097 120.400 -0.609 0.000 2.460 296 D HA 0.063 4.703 4.640 0.001 0.000 0.229 296 D C -0.608 175.738 176.300 0.077 0.000 1.170 296 D CA 0.017 53.623 54.000 -0.657 0.000 0.827 296 D CB -0.246 39.940 40.800 -1.023 0.000 0.973 296 D HN 0.202 nan 8.370 nan 0.000 0.496 297 K N 0.855 121.274 120.400 0.033 0.000 2.338 297 K HA 0.259 4.580 4.320 0.001 0.000 0.290 297 K C 0.319 176.964 176.600 0.076 0.000 1.069 297 K CA -0.410 55.908 56.287 0.053 0.000 0.941 297 K CB 1.631 34.120 32.500 -0.019 0.000 1.023 297 K HN 0.132 nan 8.250 nan 0.000 0.477 298 V N 0.366 120.327 119.914 0.078 0.000 3.096 298 V HA 0.555 4.676 4.120 0.001 0.000 0.319 298 V C -0.715 175.284 176.094 -0.158 0.000 1.103 298 V CA -0.877 61.378 62.300 -0.074 0.000 1.016 298 V CB 1.771 33.531 31.823 -0.105 0.000 1.090 298 V HN 0.850 nan 8.190 nan 0.000 0.449 299 Q N 0.889 120.540 119.800 -0.248 0.000 2.313 299 Q HA 0.372 4.713 4.340 0.001 0.000 0.260 299 Q C -1.072 174.785 176.000 -0.239 0.000 0.972 299 Q CA -0.546 55.121 55.803 -0.227 0.000 0.886 299 Q CB 1.997 30.522 28.738 -0.354 0.000 1.373 299 Q HN 1.280 nan 8.270 nan 0.000 0.416 300 C N 4.588 123.892 119.300 0.007 0.000 2.634 300 C HA 0.152 4.613 4.460 0.001 0.000 0.417 300 C C 1.660 176.648 174.990 -0.003 0.000 1.334 300 C CA 0.098 59.038 59.018 -0.131 0.000 1.829 300 C CB -0.747 26.844 27.740 -0.248 0.000 2.665 300 C HN 0.939 nan 8.230 nan 0.000 0.614 301 F N 2.637 122.604 119.950 0.029 0.000 2.416 301 F HA 0.098 4.626 4.527 0.001 0.000 0.296 301 F C 2.136 177.973 175.800 0.062 0.000 1.099 301 F CA 1.382 59.491 58.000 0.182 0.000 1.427 301 F CB -0.763 38.320 39.000 0.138 0.000 1.079 301 F HN 0.796 nan 8.300 nan 0.000 0.536 302 H N 0.827 119.259 119.070 -1.062 0.000 2.320 302 H HA -0.035 4.522 4.556 0.001 0.000 0.309 302 H C 2.128 177.277 175.328 -0.298 0.000 1.057 302 H CA 2.035 57.598 56.048 -0.809 0.000 1.374 302 H CB -0.141 29.083 29.762 -0.896 0.000 1.421 302 H HN 0.465 nan 8.280 nan 0.000 0.532 303 C N -0.507 118.764 119.300 -0.048 0.000 2.696 303 C HA 0.469 4.929 4.460 0.001 0.000 0.264 303 C C 1.841 176.770 174.990 -0.101 0.000 1.288 303 C CA 0.565 59.576 59.018 -0.012 0.000 1.717 303 C CB -0.225 27.552 27.740 0.062 0.000 1.893 303 C HN 0.762 nan 8.230 nan 0.000 0.577 304 G N 0.567 109.289 108.800 -0.131 0.000 2.184 304 G HA2 -0.034 3.926 3.960 0.001 0.000 0.264 304 G HA3 -0.034 3.926 3.960 0.001 0.000 0.264 304 G C 0.513 175.270 174.900 -0.239 0.000 0.975 304 G CA 0.327 45.350 45.100 -0.129 0.000 0.642 304 G HN 1.337 nan 8.290 nan 0.000 0.536 305 G N 0.404 108.916 108.800 -0.480 0.000 2.343 305 G HA2 0.612 4.573 3.960 0.001 0.000 0.254 305 G HA3 0.612 4.573 3.960 0.001 0.000 0.254 305 G C 0.551 175.173 174.900 -0.462 0.000 1.277 305 G CA 0.693 45.197 45.100 -0.993 0.000 0.909 305 G HN 1.225 nan 8.290 nan 0.000 0.502 306 G N 0.444 109.130 108.800 -0.190 0.000 2.371 306 G HA2 0.568 4.529 3.960 0.001 0.000 0.326 306 G HA3 0.568 4.529 3.960 0.001 0.000 0.326 306 G C -1.109 173.760 174.900 -0.050 0.000 1.127 306 G CA -0.464 44.586 45.100 -0.084 0.000 0.885 306 G HN 0.528 nan 8.290 nan 0.000 0.477 307 L N 0.676 121.805 121.223 -0.158 0.000 2.354 307 L HA 0.924 5.264 4.340 0.001 0.000 0.264 307 L C 0.222 176.886 176.870 -0.343 0.000 1.008 307 L CA -0.649 53.974 54.840 -0.360 0.000 0.819 307 L CB 1.979 43.709 42.059 -0.549 0.000 1.339 307 L HN 0.889 nan 8.230 nan 0.000 0.420 308 A N 1.404 123.902 122.820 -0.537 0.000 2.581 308 A HA 0.599 4.920 4.320 0.001 0.000 0.290 308 A C -0.620 176.684 177.584 -0.467 0.000 1.119 308 A CA -0.313 51.502 52.037 -0.370 0.000 0.670 308 A CB 0.839 19.714 19.000 -0.209 0.000 1.280 308 A HN 0.811 nan 8.150 nan 0.000 0.425 309 N N -0.898 117.658 118.700 -0.239 0.000 2.756 309 N HA -0.167 4.573 4.740 0.001 0.000 0.248 309 N C -1.242 174.185 175.510 -0.140 0.000 1.062 309 N CA 0.710 53.664 53.050 -0.159 0.000 0.696 309 N CB -1.033 37.352 38.487 -0.171 0.000 0.946 309 N HN 0.597 nan 8.380 nan 0.000 0.548 310 W N 1.936 123.201 121.300 -0.059 0.000 2.397 310 W HA 0.141 4.802 4.660 0.001 0.000 0.327 310 W C 1.066 177.616 176.519 0.052 0.000 1.421 310 W CA -0.029 57.323 57.345 0.013 0.000 1.288 310 W CB 0.384 29.881 29.460 0.063 0.000 1.312 310 W HN -0.053 nan 8.180 nan 0.000 0.559 311 K N 5.205 125.764 120.400 0.265 0.000 2.144 311 K HA 0.149 4.469 4.320 0.001 0.000 0.270 311 K C -1.444 175.291 176.600 0.225 0.000 1.005 311 K CA -1.422 54.983 56.287 0.197 0.000 0.932 311 K CB 0.646 33.224 32.500 0.131 0.000 1.021 311 K HN 0.070 nan 8.250 nan 0.000 0.462 312 P HA -0.286 nan 4.420 nan 0.000 0.221 312 P C -0.319 177.070 177.300 0.149 0.000 1.107 312 P CA 1.855 65.043 63.100 0.147 0.000 0.986 312 P CB 0.184 31.948 31.700 0.106 0.000 0.774 313 K N -0.539 119.944 120.400 0.139 0.000 3.109 313 K HA 0.180 4.500 4.320 0.001 0.000 0.214 313 K C -0.169 176.529 176.600 0.162 0.000 1.196 313 K CA -0.094 56.273 56.287 0.133 0.000 1.115 313 K CB 0.315 32.876 32.500 0.102 0.000 1.103 313 K HN 0.323 nan 8.250 nan 0.000 0.467 314 E N 1.135 121.468 120.200 0.221 0.000 2.277 314 E HA 0.061 4.412 4.350 0.001 0.000 0.274 314 E C -0.824 175.951 176.600 0.292 0.000 1.022 314 E CA -0.574 55.993 56.400 0.278 0.000 0.853 314 E CB 1.178 31.113 29.700 0.392 0.000 1.086 314 E HN 0.089 nan 8.360 nan 0.000 0.397 315 D N 2.801 123.384 120.400 0.304 0.000 2.274 315 D HA 0.155 4.796 4.640 0.001 0.000 0.239 315 D C -2.001 174.560 176.300 0.434 0.000 1.104 315 D CA -2.519 51.670 54.000 0.315 0.000 0.840 315 D CB 1.619 42.602 40.800 0.304 0.000 1.100 315 D HN 0.005 nan 8.370 nan 0.000 0.477 316 P HA -0.057 nan 4.420 nan 0.000 0.215 316 P C 1.165 178.819 177.300 0.590 0.000 1.153 316 P CA 1.150 64.545 63.100 0.491 0.000 0.853 316 P CB 0.069 31.876 31.700 0.178 0.000 0.788 317 W N 0.138 121.720 121.300 0.470 0.000 2.342 317 W HA -0.149 4.512 4.660 0.001 0.000 0.297 317 W C 2.589 179.431 176.519 0.537 0.000 1.213 317 W CA 0.578 58.192 57.345 0.448 0.000 1.251 317 W CB -0.314 29.301 29.460 0.258 0.000 1.136 317 W HN -0.006 nan 8.180 nan 0.000 0.526 318 E N 0.237 120.845 120.200 0.679 0.000 2.028 318 E HA -0.215 4.136 4.350 0.001 0.000 0.191 318 E C 2.014 178.828 176.600 0.356 0.000 0.988 318 E CA 1.281 57.933 56.400 0.421 0.000 0.799 318 E CB -0.261 29.615 29.700 0.293 0.000 0.755 318 E HN 0.242 nan 8.360 nan 0.000 0.447 319 Q N -0.234 119.834 119.800 0.446 0.000 2.124 319 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 319 Q C 2.154 178.506 176.000 0.587 0.000 0.977 319 Q CA 1.392 57.456 55.803 0.434 0.000 0.850 319 Q CB -0.688 28.293 28.738 0.405 0.000 0.901 319 Q HN 0.604 nan 8.270 nan 0.000 0.429 320 H N -0.060 119.396 119.070 0.643 0.000 2.353 320 H HA -0.081 4.475 4.556 0.001 0.000 0.300 320 H C 1.820 177.478 175.328 0.552 0.000 1.090 320 H CA 1.284 57.759 56.048 0.711 0.000 1.327 320 H CB 0.311 30.451 29.762 0.630 0.000 1.383 320 H HN 0.298 nan 8.280 nan 0.000 0.508 321 A N 0.677 123.867 122.820 0.617 0.000 2.016 321 A HA -0.095 4.226 4.320 0.001 0.000 0.217 321 A C 2.218 179.951 177.584 0.248 0.000 1.162 321 A CA 0.905 53.185 52.037 0.405 0.000 0.662 321 A CB -0.240 18.915 19.000 0.259 0.000 0.812 321 A HN 0.257 nan 8.150 nan 0.000 0.450 322 K N -0.886 119.542 120.400 0.047 0.000 2.025 322 K HA -0.159 4.161 4.320 0.001 0.000 0.207 322 K C 1.637 178.038 176.600 -0.333 0.000 1.049 322 K CA 1.635 57.723 56.287 -0.331 0.000 0.933 322 K CB -0.257 31.946 32.500 -0.496 0.000 0.714 322 K HN 0.694 nan 8.250 nan 0.000 0.438 323 W N -0.840 120.440 121.300 -0.034 0.000 2.640 323 W HA 0.075 4.735 4.660 0.001 0.000 0.271 323 W C 0.406 176.610 176.519 -0.525 0.000 1.218 323 W CA -0.214 56.919 57.345 -0.354 0.000 1.382 323 W CB 0.193 29.262 29.460 -0.652 0.000 1.067 323 W HN -0.057 nan 8.180 nan 0.000 0.590 324 Y N 1.327 121.900 120.300 0.455 0.000 2.553 324 Y HA 0.266 4.816 4.550 0.001 0.000 0.369 324 Y C -1.551 174.547 175.900 0.329 0.000 0.964 324 Y CA -2.227 56.095 58.100 0.369 0.000 1.156 324 Y CB 0.003 38.703 38.460 0.400 0.000 1.218 324 Y HN -0.182 nan 8.280 nan 0.000 0.630 325 P HA -0.118 nan 4.420 nan 0.000 0.225 325 P C 1.239 178.643 177.300 0.174 0.000 1.148 325 P CA 1.208 64.439 63.100 0.218 0.000 0.779 325 P CB 0.349 32.056 31.700 0.012 0.000 0.780 326 G N -0.597 108.320 108.800 0.196 0.000 3.518 326 G HA2 0.058 4.019 3.960 0.001 0.000 0.273 326 G HA3 0.058 4.019 3.960 0.001 0.000 0.273 326 G C 0.004 175.014 174.900 0.184 0.000 1.199 326 G CA -0.204 44.990 45.100 0.157 0.000 0.899 326 G HN 0.358 nan 8.290 nan 0.000 0.533 327 C N 1.284 120.720 119.300 0.226 0.000 2.415 327 C HA 0.450 4.911 4.460 0.001 0.000 0.369 327 C C 1.786 176.834 174.990 0.096 0.000 1.279 327 C CA -0.840 58.300 59.018 0.203 0.000 1.886 327 C CB 0.587 28.505 27.740 0.297 0.000 2.468 327 C HN 0.405 nan 8.230 nan 0.000 0.553 328 K N 3.490 123.915 120.400 0.042 0.000 2.097 328 K HA -0.146 4.175 4.320 0.001 0.000 0.206 328 K C 1.420 177.878 176.600 -0.236 0.000 1.049 328 K CA 1.681 57.917 56.287 -0.084 0.000 0.933 328 K CB -0.526 31.941 32.500 -0.055 0.000 0.717 328 K HN 0.945 nan 8.250 nan 0.000 0.442 329 Y N 1.557 121.570 120.300 -0.478 0.000 2.200 329 Y HA -0.183 4.368 4.550 0.001 0.000 0.290 329 Y C 2.196 178.035 175.900 -0.102 0.000 1.137 329 Y CA 0.995 58.879 58.100 -0.359 0.000 1.163 329 Y CB -0.302 37.964 38.460 -0.323 0.000 0.988 329 Y HN -0.037 nan 8.280 nan 0.000 0.518 330 L N -0.114 121.117 121.223 0.012 0.000 2.012 330 L HA -0.183 4.158 4.340 0.001 0.000 0.210 330 L C 2.216 179.011 176.870 -0.125 0.000 1.073 330 L CA 1.825 56.671 54.840 0.010 0.000 0.748 330 L CB -1.179 40.914 42.059 0.057 0.000 0.891 330 L HN 0.394 nan 8.230 nan 0.000 0.431 331 L N -0.093 121.085 121.223 -0.074 0.000 1.989 331 L HA -0.231 4.110 4.340 0.001 0.000 0.211 331 L C 2.472 179.231 176.870 -0.186 0.000 1.071 331 L CA 2.134 56.929 54.840 -0.076 0.000 0.749 331 L CB -0.951 41.092 42.059 -0.027 0.000 0.890 331 L HN 0.464 nan 8.230 nan 0.000 0.431 332 E N -0.961 119.099 120.200 -0.234 0.000 2.070 332 E HA -0.248 4.103 4.350 0.001 0.000 0.197 332 E C 1.999 178.405 176.600 -0.322 0.000 1.004 332 E CA 1.736 57.980 56.400 -0.259 0.000 0.805 332 E CB 0.058 29.597 29.700 -0.269 0.000 0.744 332 E HN 0.531 nan 8.360 nan 0.000 0.451 333 E N -0.081 119.836 120.200 -0.470 0.000 2.060 333 E HA -0.074 4.276 4.350 0.001 0.000 0.189 333 E C 1.943 178.203 176.600 -0.565 0.000 0.974 333 E CA 0.771 56.860 56.400 -0.519 0.000 0.808 333 E CB 0.064 29.375 29.700 -0.649 0.000 0.768 333 E HN 0.119 nan 8.360 nan 0.000 0.453 334 K N 0.033 120.048 120.400 -0.641 0.000 2.242 334 K HA 0.171 4.492 4.320 0.001 0.000 0.200 334 K C 1.096 177.529 176.600 -0.278 0.000 1.050 334 K CA 0.811 56.712 56.287 -0.643 0.000 0.981 334 K CB 0.188 32.147 32.500 -0.901 0.000 0.795 334 K HN 0.186 nan 8.250 nan 0.000 0.477 335 G N 0.902 109.603 108.800 -0.166 0.000 2.730 335 G HA2 -0.251 3.710 3.960 0.001 0.000 0.686 335 G HA3 -0.251 3.710 3.960 0.001 0.000 0.686 335 G C 0.265 175.223 174.900 0.098 0.000 1.343 335 G CA 0.050 45.106 45.100 -0.073 0.000 0.826 335 G HN 0.373 nan 8.290 nan 0.000 0.582 336 H N 0.118 119.188 119.070 -0.001 0.000 2.289 336 H HA -0.121 4.435 4.556 0.001 0.000 0.296 336 H C 2.517 177.863 175.328 0.031 0.000 1.091 336 H CA 1.731 57.789 56.048 0.016 0.000 1.274 336 H CB 0.223 29.985 29.762 -0.001 0.000 1.364 336 H HN 0.690 nan 8.280 nan 0.000 0.490 337 E N 0.044 120.344 120.200 0.166 0.000 2.097 337 E HA -0.267 4.083 4.350 0.001 0.000 0.196 337 E C 1.947 178.606 176.600 0.098 0.000 1.000 337 E CA 1.396 57.854 56.400 0.097 0.000 0.804 337 E CB -0.122 29.618 29.700 0.067 0.000 0.740 337 E HN 0.431 nan 8.360 nan 0.000 0.454 338 Y N 1.046 121.341 120.300 -0.007 0.000 2.089 338 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 338 Y C 2.005 177.916 175.900 0.018 0.000 1.139 338 Y CA 1.893 59.979 58.100 -0.023 0.000 1.123 338 Y CB -0.403 38.007 38.460 -0.085 0.000 0.980 338 Y HN -0.017 nan 8.280 nan 0.000 0.493 339 I N 0.535 121.148 120.570 0.071 0.000 2.151 339 I HA -0.409 3.762 4.170 0.001 0.000 0.243 339 I C 2.091 178.227 176.117 0.033 0.000 1.080 339 I CA 1.703 63.026 61.300 0.038 0.000 1.339 339 I CB -0.615 37.479 38.000 0.156 0.000 1.039 339 I HN 0.355 nan 8.210 nan 0.000 0.409 340 N N 1.036 119.743 118.700 0.012 0.000 2.188 340 N HA -0.151 4.589 4.740 0.001 0.000 0.184 340 N C 1.596 177.093 175.510 -0.022 0.000 1.018 340 N CA 1.352 54.401 53.050 -0.001 0.000 0.858 340 N CB -0.563 37.907 38.487 -0.030 0.000 0.989 340 N HN 0.369 nan 8.380 nan 0.000 0.426 341 N N 0.920 119.577 118.700 -0.071 0.000 2.166 341 N HA -0.033 4.707 4.740 0.001 0.000 0.186 341 N C 1.592 177.010 175.510 -0.154 0.000 1.019 341 N CA 0.497 53.488 53.050 -0.098 0.000 0.856 341 N CB -0.122 38.305 38.487 -0.101 0.000 0.993 341 N HN 0.169 nan 8.380 nan 0.000 0.426 342 I N 0.487 120.904 120.570 -0.254 0.000 2.286 342 I HA -0.212 3.958 4.170 0.001 0.000 0.248 342 I C 1.182 177.072 176.117 -0.378 0.000 1.115 342 I CA 1.453 62.543 61.300 -0.350 0.000 1.392 342 I CB -0.951 36.766 38.000 -0.472 0.000 1.065 342 I HN 0.380 nan 8.210 nan 0.000 0.418 343 H N 0.881 119.864 119.070 -0.146 0.000 2.526 343 H HA 0.253 4.810 4.556 0.001 0.000 0.274 343 H C 1.055 176.323 175.328 -0.101 0.000 0.999 343 H CA -0.072 55.901 56.048 -0.125 0.000 1.157 343 H CB 0.387 30.080 29.762 -0.115 0.000 1.407 343 H HN 0.243 nan 8.280 nan 0.000 0.568 344 L N 1.408 122.613 121.223 -0.030 0.000 4.001 344 L HA -0.255 4.086 4.340 0.001 0.000 0.413 344 L C 0.343 177.203 176.870 -0.016 0.000 1.185 344 L CA 1.010 55.831 54.840 -0.032 0.000 0.963 344 L CB -2.336 39.699 42.059 -0.040 0.000 1.976 344 L HN 0.409 nan 8.230 nan 0.000 0.939 345 T N -3.696 110.853 114.554 -0.007 0.000 2.716 345 T HA 0.737 5.087 4.350 0.001 0.000 0.286 345 T C -0.463 174.220 174.700 -0.028 0.000 1.052 345 T CA -0.964 61.125 62.100 -0.018 0.000 1.024 345 T CB 3.023 71.877 68.868 -0.023 0.000 1.349 345 T HN 0.272 nan 8.240 nan 0.000 0.525 346 R N -0.326 120.152 120.500 -0.036 0.000 2.807 346 R HA 0.793 5.134 4.340 0.001 0.000 0.276 346 R C -0.903 175.361 176.300 -0.060 0.000 0.979 346 R CA -0.500 55.575 56.100 -0.042 0.000 0.928 346 R CB 2.116 32.400 30.300 -0.027 0.000 1.191 346 R HN 0.835 nan 8.270 nan 0.000 0.471 347 S N 1.267 116.920 115.700 -0.080 0.000 3.081 347 S HA 0.649 5.120 4.470 0.001 0.000 0.316 347 S C -1.797 172.765 174.600 -0.064 0.000 1.089 347 S CA -0.644 57.499 58.200 -0.095 0.000 0.897 347 S CB 1.131 64.228 63.200 -0.172 0.000 1.358 347 S HN 0.383 nan 8.310 nan 0.000 0.678 348 L N 2.322 123.510 121.223 -0.057 0.000 2.614 348 L HA 0.445 4.786 4.340 0.001 0.000 0.264 348 L C -1.591 175.289 176.870 0.017 0.000 0.940 348 L CA 0.075 54.908 54.840 -0.012 0.000 0.903 348 L CB 1.235 43.288 42.059 -0.009 0.000 1.306 348 L HN 0.593 nan 8.230 nan 0.000 0.410 349 E N 3.534 123.773 120.200 0.065 0.000 2.610 349 E HA -0.231 4.119 4.350 0.001 0.000 0.365 349 E C 1.240 177.913 176.600 0.122 0.000 1.339 349 E CA 1.467 57.925 56.400 0.098 0.000 1.305 349 E CB -0.454 29.276 29.700 0.050 0.000 0.473 349 E HN 1.078 nan 8.360 nan 0.000 0.360 350 G N 1.880 110.829 108.800 0.249 0.000 2.366 350 G HA2 -0.401 3.559 3.960 0.001 0.000 0.263 350 G HA3 -0.401 3.559 3.960 0.001 0.000 0.263 350 G C 0.620 175.603 174.900 0.139 0.000 0.986 350 G CA 1.129 46.360 45.100 0.219 0.000 0.632 350 G HN 1.417 nan 8.290 nan 0.000 0.555 351 A N -0.007 122.840 122.820 0.045 0.000 2.566 351 A HA 0.483 4.803 4.320 0.001 0.000 0.245 351 A C 0.324 177.853 177.584 -0.091 0.000 1.056 351 A CA 0.552 52.570 52.037 -0.031 0.000 0.757 351 A CB 0.344 19.308 19.000 -0.060 0.000 0.979 351 A HN 1.248 nan 8.150 nan 0.000 0.508 352 L N 3.816 125.010 121.223 -0.048 0.000 2.307 352 L HA 0.391 4.732 4.340 0.001 0.000 0.282 352 L C 0.030 176.844 176.870 -0.093 0.000 1.051 352 L CA 0.019 54.828 54.840 -0.053 0.000 0.804 352 L CB 1.710 43.773 42.059 0.006 0.000 1.197 352 L HN 0.460 nan 8.230 nan 0.000 0.431 353 V N 6.422 126.256 119.914 -0.133 0.000 2.403 353 V HA 0.086 4.206 4.120 0.001 0.000 0.265 353 V C 0.602 176.594 176.094 -0.170 0.000 1.034 353 V CA 0.399 62.587 62.300 -0.187 0.000 1.036 353 V CB -0.059 31.592 31.823 -0.287 0.000 1.032 353 V HN 0.948 nan 8.190 nan 0.000 0.478 354 Q N 1.790 121.513 119.800 -0.129 0.000 2.171 354 Q HA 0.078 4.419 4.340 0.001 0.000 0.250 354 Q C 1.408 177.358 176.000 -0.083 0.000 0.791 354 Q CA 0.049 55.799 55.803 -0.088 0.000 0.950 354 Q CB 0.752 29.466 28.738 -0.040 0.000 1.151 354 Q HN 0.725 nan 8.270 nan 0.000 0.480 355 T N 0.294 114.793 114.554 -0.091 0.000 3.060 355 T HA 0.092 4.443 4.350 0.001 0.000 0.249 355 T C 0.368 175.024 174.700 -0.075 0.000 1.079 355 T CA 1.039 63.099 62.100 -0.068 0.000 1.013 355 T CB 0.496 69.332 68.868 -0.054 0.000 0.975 355 T HN 0.216 nan 8.240 nan 0.000 0.518 356 T N 0.000 114.483 114.554 -0.119 0.000 3.816 356 T HA 0.000 4.351 4.350 0.001 0.000 0.228 356 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 356 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658