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 3cm2_1_B DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VRT 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.619 174.600 0.032 0.000 1.055 253 S CA 0.000 58.214 58.200 0.024 0.000 1.107 253 S CB 0.000 63.214 63.200 0.023 0.000 0.593 254 T N 3.117 117.691 114.554 0.033 0.000 3.066 254 T HA 0.418 4.769 4.350 0.001 0.000 0.176 254 T C -0.198 174.530 174.700 0.047 0.000 0.826 254 T CA -0.140 61.986 62.100 0.043 0.000 1.280 254 T CB -0.601 68.290 68.868 0.037 0.000 2.214 254 T HN 0.826 nan 8.240 nan 0.000 0.399 255 N N 0.921 119.641 118.700 0.032 0.000 2.681 255 N HA -0.120 4.621 4.740 0.001 0.000 0.259 255 N C -0.300 175.210 175.510 0.000 0.000 1.066 255 N CA -0.115 52.944 53.050 0.014 0.000 0.717 255 N CB -0.717 37.778 38.487 0.014 0.000 0.885 255 N HN 0.072 nan 8.380 nan 0.000 0.547 256 L N 0.160 121.374 121.223 -0.016 0.000 2.296 256 L HA 0.327 4.668 4.340 0.001 0.000 0.193 256 L C -1.428 175.205 176.870 -0.395 0.000 1.123 256 L CA 1.309 56.135 54.840 -0.024 0.000 0.805 256 L CB -1.003 41.123 42.059 0.111 0.000 1.004 256 L HN 0.067 nan 8.230 nan 0.000 0.478 257 P HA 0.251 nan 4.420 nan 0.000 0.288 257 P C 0.035 177.191 177.300 -0.240 0.000 1.363 257 P CA -0.051 62.759 63.100 -0.484 0.000 0.837 257 P CB 1.262 32.878 31.700 -0.140 0.000 0.981 258 R N 3.501 123.851 120.500 -0.251 0.000 2.070 258 R HA -0.074 4.267 4.340 0.001 0.000 0.233 258 R C 0.713 176.997 176.300 -0.027 0.000 1.137 258 R CA 1.475 57.514 56.100 -0.101 0.000 0.945 258 R CB -0.173 30.078 30.300 -0.080 0.000 0.845 258 R HN 0.266 nan 8.270 nan 0.000 0.430 259 N N -0.321 118.398 118.700 0.032 0.000 2.851 259 N HA 0.216 4.956 4.740 0.001 0.000 0.248 259 N C -2.396 173.142 175.510 0.047 0.000 1.221 259 N CA -2.310 50.765 53.050 0.042 0.000 0.847 259 N CB 1.419 39.950 38.487 0.072 0.000 1.150 259 N HN -0.078 nan 8.380 nan 0.000 0.507 260 P HA -0.033 nan 4.420 nan 0.000 0.226 260 P C 0.713 177.962 177.300 -0.085 0.000 1.146 260 P CA 0.873 63.967 63.100 -0.011 0.000 0.773 260 P CB 0.387 32.074 31.700 -0.021 0.000 0.772 261 S N -0.677 114.950 115.700 -0.122 0.000 2.371 261 S HA -0.010 4.461 4.470 0.001 0.000 0.224 261 S C 1.474 175.918 174.600 -0.260 0.000 1.029 261 S CA 1.034 59.125 58.200 -0.182 0.000 0.978 261 S CB -0.536 62.548 63.200 -0.193 0.000 0.833 261 S HN 0.128 nan 8.310 nan 0.000 0.466 262 M N 1.367 120.778 119.600 -0.315 0.000 2.571 262 M HA 0.363 4.844 4.480 0.001 0.000 0.235 262 M C 1.666 177.584 176.300 -0.635 0.000 1.216 262 M CA -0.165 54.882 55.300 -0.422 0.000 0.979 262 M CB -1.312 30.943 32.600 -0.575 0.000 1.616 262 M HN 0.339 nan 8.290 nan 0.000 0.469 263 A N 0.521 122.976 122.820 -0.609 0.000 2.015 263 A HA -0.075 4.246 4.320 0.001 0.000 0.219 263 A C 0.338 177.491 177.584 -0.719 0.000 1.163 263 A CA 0.976 52.452 52.037 -0.936 0.000 0.646 263 A CB -0.430 18.376 19.000 -0.323 0.000 0.806 263 A HN 0.444 nan 8.150 nan 0.000 0.448 264 D N -2.523 117.636 120.400 -0.402 0.000 2.210 264 D HA 0.368 5.009 4.640 0.001 0.000 0.249 264 D C 0.430 176.644 176.300 -0.144 0.000 1.062 264 D CA -0.572 53.306 54.000 -0.204 0.000 0.891 264 D CB 0.567 41.291 40.800 -0.128 0.000 1.186 264 D HN 0.230 nan 8.370 nan 0.000 0.432 265 Y N 1.716 121.938 120.300 -0.131 0.000 2.207 265 Y HA -0.237 4.314 4.550 0.001 0.000 0.287 265 Y C 1.506 177.392 175.900 -0.024 0.000 1.156 265 Y CA 1.817 59.880 58.100 -0.061 0.000 1.182 265 Y CB 0.024 38.481 38.460 -0.005 0.000 0.979 265 Y HN 0.425 nan 8.280 nan 0.000 0.521 266 E N 0.457 120.582 120.200 -0.125 0.000 2.077 266 E HA -0.149 4.202 4.350 0.001 0.000 0.193 266 E C 2.371 178.891 176.600 -0.133 0.000 0.989 266 E CA 1.349 57.656 56.400 -0.155 0.000 0.800 266 E CB -0.632 29.050 29.700 -0.029 0.000 0.746 266 E HN 0.525 nan 8.360 nan 0.000 0.452 267 A N 1.046 123.772 122.820 -0.158 0.000 1.972 267 A HA -0.168 4.152 4.320 0.001 0.000 0.219 267 A C 2.021 179.527 177.584 -0.129 0.000 1.169 267 A CA 1.344 53.269 52.037 -0.188 0.000 0.635 267 A CB -0.262 18.590 19.000 -0.248 0.000 0.810 267 A HN 0.069 nan 8.150 nan 0.000 0.446 268 R N -0.529 119.889 120.500 -0.137 0.000 2.062 268 R HA -0.039 4.302 4.340 0.001 0.000 0.226 268 R C 2.062 178.433 176.300 0.118 0.000 1.125 268 R CA 1.495 57.586 56.100 -0.015 0.000 0.966 268 R CB -0.619 29.701 30.300 0.033 0.000 0.861 268 R HN 0.683 nan 8.270 nan 0.000 0.433 269 I N -1.277 119.252 120.570 -0.068 0.000 2.286 269 I HA -0.216 3.955 4.170 0.001 0.000 0.248 269 I C 2.133 178.349 176.117 0.164 0.000 1.115 269 I CA 1.349 62.670 61.300 0.036 0.000 1.392 269 I CB -0.755 37.075 38.000 -0.284 0.000 1.065 269 I HN -0.054 nan 8.210 nan 0.000 0.418 270 F N 2.617 122.532 119.950 -0.057 0.000 2.087 270 F HA -0.354 4.173 4.527 0.001 0.000 0.299 270 F C 2.757 178.535 175.800 -0.036 0.000 1.100 270 F CA 2.672 60.643 58.000 -0.048 0.000 1.226 270 F CB -0.462 38.486 39.000 -0.087 0.000 0.983 270 F HN 0.307 nan 8.300 nan 0.000 0.479 271 T N -2.405 112.244 114.554 0.157 0.000 3.098 271 T HA -0.155 4.196 4.350 0.001 0.000 0.266 271 T C 0.553 175.087 174.700 -0.277 0.000 1.145 271 T CA 0.365 62.428 62.100 -0.061 0.000 1.092 271 T CB -1.155 67.612 68.868 -0.169 0.000 0.908 271 T HN 0.120 nan 8.240 nan 0.000 0.526 272 F N 1.752 121.680 119.950 -0.036 0.000 2.395 272 F HA 0.622 5.150 4.527 0.001 0.000 0.347 272 F C 1.566 177.366 175.800 0.001 0.000 1.157 272 F CA -1.215 56.766 58.000 -0.033 0.000 1.272 272 F CB 0.425 39.294 39.000 -0.219 0.000 1.607 272 F HN 0.122 nan 8.300 nan 0.000 0.571 273 G N 0.676 109.553 108.800 0.128 0.000 2.654 273 G HA2 -0.060 3.901 3.960 0.001 0.000 0.215 273 G HA3 -0.060 3.901 3.960 0.001 0.000 0.215 273 G C 0.518 175.480 174.900 0.103 0.000 1.310 273 G CA 0.160 45.285 45.100 0.042 0.000 0.866 273 G HN 0.321 nan 8.290 nan 0.000 0.558 274 T N 1.279 115.901 114.554 0.113 0.000 3.598 274 T HA 0.149 4.500 4.350 0.001 0.000 0.343 274 T C -0.482 174.320 174.700 0.169 0.000 1.697 274 T CA -0.495 61.661 62.100 0.094 0.000 1.247 274 T CB -0.107 68.773 68.868 0.019 0.000 1.210 274 T HN 0.333 nan 8.240 nan 0.000 0.820 275 W N 4.936 126.272 121.300 0.060 0.000 2.585 275 W HA 0.216 4.877 4.660 0.001 0.000 0.337 275 W C 0.262 176.774 176.519 -0.011 0.000 1.226 275 W CA -0.974 56.446 57.345 0.124 0.000 1.463 275 W CB 0.101 29.692 29.460 0.218 0.000 1.458 275 W HN 0.626 nan 8.180 nan 0.000 0.458 276 I N 3.422 123.607 120.570 -0.642 0.000 3.812 276 I HA 0.203 4.374 4.170 0.001 0.000 0.320 276 I C -0.806 174.761 176.117 -0.917 0.000 1.276 276 I CA 0.071 60.935 61.300 -0.725 0.000 1.164 276 I CB -0.655 36.927 38.000 -0.697 0.000 1.009 276 I HN 0.110 nan 8.210 nan 0.000 0.431 277 Y N 0.493 120.274 120.300 -0.865 0.000 2.496 277 Y HA 0.456 5.007 4.550 0.001 0.000 0.331 277 Y C 1.894 177.632 175.900 -0.270 0.000 1.140 277 Y CA -0.342 57.392 58.100 -0.611 0.000 1.166 277 Y CB 1.359 39.331 38.460 -0.813 0.000 1.249 277 Y HN 0.049 nan 8.280 nan 0.000 0.479 278 S N -0.780 114.958 115.700 0.063 0.000 2.453 278 S HA -0.020 4.451 4.470 0.001 0.000 0.231 278 S C 0.487 175.172 174.600 0.142 0.000 1.005 278 S CA 0.127 58.379 58.200 0.087 0.000 0.949 278 S CB -0.492 62.753 63.200 0.075 0.000 0.774 278 S HN 0.328 nan 8.310 nan 0.000 0.510 279 V N 4.014 124.046 119.914 0.196 0.000 2.521 279 V HA 0.104 4.225 4.120 0.001 0.000 0.286 279 V C 0.806 176.978 176.094 0.131 0.000 1.034 279 V CA -0.599 61.772 62.300 0.119 0.000 1.045 279 V CB 0.278 32.075 31.823 -0.044 0.000 0.974 279 V HN 0.548 nan 8.190 nan 0.000 0.480 280 N N 4.913 123.610 118.700 -0.004 0.000 2.357 280 N HA -0.035 4.706 4.740 0.001 0.000 0.257 280 N C 1.270 176.595 175.510 -0.308 0.000 1.250 280 N CA 0.129 53.133 53.050 -0.076 0.000 0.862 280 N CB 0.664 39.109 38.487 -0.070 0.000 1.066 280 N HN 0.833 nan 8.380 nan 0.000 0.468 281 K N 2.682 122.826 120.400 -0.426 0.000 2.305 281 K HA -0.042 4.279 4.320 0.001 0.000 0.199 281 K C 0.643 176.752 176.600 -0.818 0.000 1.047 281 K CA 0.900 56.573 56.287 -1.024 0.000 0.976 281 K CB 0.192 32.027 32.500 -1.109 0.000 0.765 281 K HN 0.408 nan 8.250 nan 0.000 0.474 282 E N 1.579 121.553 120.200 -0.376 0.000 2.122 282 E HA -0.049 4.301 4.350 0.001 0.000 0.190 282 E C 2.034 178.572 176.600 -0.105 0.000 0.977 282 E CA 0.989 57.300 56.400 -0.147 0.000 0.820 282 E CB 0.048 29.737 29.700 -0.018 0.000 0.770 282 E HN 0.355 nan 8.360 nan 0.000 0.462 283 Q N 0.061 119.764 119.800 -0.162 0.000 2.119 283 Q HA -0.080 4.261 4.340 0.001 0.000 0.201 283 Q C 2.158 178.028 176.000 -0.217 0.000 0.972 283 Q CA 0.849 56.568 55.803 -0.141 0.000 0.847 283 Q CB -0.060 28.619 28.738 -0.098 0.000 0.903 283 Q HN 0.286 nan 8.270 nan 0.000 0.433 284 L N 0.019 121.041 121.223 -0.336 0.000 2.017 284 L HA -0.204 4.137 4.340 0.001 0.000 0.208 284 L C 2.479 179.324 176.870 -0.042 0.000 1.073 284 L CA 1.192 55.852 54.840 -0.299 0.000 0.745 284 L CB -0.519 41.159 42.059 -0.634 0.000 0.894 284 L HN 0.208 nan 8.230 nan 0.000 0.432 285 A N -0.427 122.318 122.820 -0.125 0.000 1.930 285 A HA -0.189 4.132 4.320 0.001 0.000 0.217 285 A C 2.373 180.107 177.584 0.249 0.000 1.175 285 A CA 1.342 53.453 52.037 0.123 0.000 0.627 285 A CB -0.449 18.577 19.000 0.043 0.000 0.815 285 A HN 0.300 nan 8.150 nan 0.000 0.443 286 R N -0.673 119.927 120.500 0.168 0.000 2.092 286 R HA -0.017 4.324 4.340 0.001 0.000 0.231 286 R C 1.973 178.258 176.300 -0.024 0.000 1.119 286 R CA 0.991 57.163 56.100 0.119 0.000 0.970 286 R CB -0.314 30.005 30.300 0.032 0.000 0.864 286 R HN 0.459 nan 8.270 nan 0.000 0.440 287 A N -0.038 122.506 122.820 -0.460 0.000 2.261 287 A HA 0.176 4.497 4.320 0.001 0.000 0.208 287 A C 1.257 178.681 177.584 -0.266 0.000 1.223 287 A CA 0.843 52.198 52.037 -1.137 0.000 0.833 287 A CB -0.401 18.056 19.000 -0.904 0.000 0.830 287 A HN 0.503 nan 8.150 nan 0.000 0.483 288 G N -2.020 106.840 108.800 0.099 0.000 2.176 288 G HA2 -0.273 3.688 3.960 0.001 0.000 0.253 288 G HA3 -0.273 3.688 3.960 0.001 0.000 0.253 288 G C 0.035 174.964 174.900 0.048 0.000 0.979 288 G CA 0.237 45.416 45.100 0.130 0.000 0.641 288 G HN 0.365 nan 8.290 nan 0.000 0.530 289 F N 0.556 120.580 119.950 0.124 0.000 2.410 289 F HA 0.657 5.185 4.527 0.001 0.000 0.334 289 F C 0.746 176.667 175.800 0.202 0.000 1.134 289 F CA -0.054 57.978 58.000 0.053 0.000 1.227 289 F CB 0.605 39.586 39.000 -0.032 0.000 1.194 289 F HN 0.333 nan 8.300 nan 0.000 0.571 290 Y N -0.455 119.992 120.300 0.245 0.000 2.562 290 Y HA 0.811 5.362 4.550 0.002 0.000 0.345 290 Y C -0.951 174.787 175.900 -0.269 0.000 1.045 290 Y CA -2.281 55.793 58.100 -0.042 0.000 1.028 290 Y CB 0.514 38.932 38.460 -0.070 0.000 1.297 290 Y HN 0.740 nan 8.280 nan 0.000 0.463 291 A N 2.947 125.372 122.820 -0.658 0.000 2.340 291 A HA 0.526 4.846 4.320 0.001 0.000 0.268 291 A C 0.270 177.788 177.584 -0.109 0.000 1.100 291 A CA -0.687 51.069 52.037 -0.469 0.000 0.803 291 A CB 0.295 18.877 19.000 -0.697 0.000 1.043 291 A HN 1.005 nan 8.150 nan 0.000 0.488 292 L N 1.212 122.414 121.223 -0.035 0.000 2.298 292 L HA 0.278 4.619 4.340 0.001 0.000 0.209 292 L C 1.849 178.745 176.870 0.042 0.000 1.084 292 L CA 1.087 55.948 54.840 0.034 0.000 0.816 292 L CB -0.252 41.817 42.059 0.016 0.000 0.967 292 L HN 1.061 nan 8.230 nan 0.000 0.460 293 G N -0.278 108.555 108.800 0.055 0.000 3.151 293 G HA2 -0.184 3.776 3.960 0.001 0.000 0.197 293 G HA3 -0.184 3.776 3.960 0.001 0.000 0.197 293 G C -0.004 174.945 174.900 0.082 0.000 1.682 293 G CA -0.599 44.543 45.100 0.070 0.000 1.205 293 G HN 0.273 nan 8.290 nan 0.000 0.510 294 E N 2.338 122.572 120.200 0.057 0.000 2.341 294 E HA 0.395 4.746 4.350 0.001 0.000 0.256 294 E C 1.252 177.880 176.600 0.047 0.000 1.125 294 E CA 0.588 57.016 56.400 0.048 0.000 0.939 294 E CB 0.263 29.979 29.700 0.026 0.000 0.991 294 E HN 1.339 nan 8.360 nan 0.000 0.458 295 G N 4.858 113.700 108.800 0.071 0.000 2.574 295 G HA2 -0.369 3.592 3.960 0.001 0.000 0.282 295 G HA3 -0.369 3.592 3.960 0.001 0.000 0.282 295 G C 0.177 174.985 174.900 -0.152 0.000 1.257 295 G CA 0.302 45.418 45.100 0.028 0.000 0.956 295 G HN 0.785 nan 8.290 nan 0.000 0.560 296 D N 0.845 120.955 120.400 -0.483 0.000 2.690 296 D HA 0.210 4.851 4.640 0.001 0.000 0.236 296 D C 0.536 176.889 176.300 0.089 0.000 1.218 296 D CA -0.006 53.733 54.000 -0.434 0.000 0.829 296 D CB -0.173 40.117 40.800 -0.851 0.000 1.009 296 D HN 0.576 nan 8.370 nan 0.000 0.482 297 K N 0.369 120.806 120.400 0.062 0.000 2.368 297 K HA 0.341 4.662 4.320 0.001 0.000 0.282 297 K C 0.048 176.683 176.600 0.058 0.000 1.035 297 K CA -0.431 55.891 56.287 0.058 0.000 0.973 297 K CB 1.650 34.154 32.500 0.006 0.000 0.957 297 K HN 0.158 nan 8.250 nan 0.000 0.474 298 V N -0.437 119.509 119.914 0.053 0.000 3.040 298 V HA 0.608 4.728 4.120 0.001 0.000 0.312 298 V C -0.884 175.177 176.094 -0.054 0.000 1.115 298 V CA -1.136 61.142 62.300 -0.035 0.000 0.998 298 V CB 2.066 33.891 31.823 0.004 0.000 1.042 298 V HN 0.651 nan 8.190 nan 0.000 0.433 299 K N 1.073 121.310 120.400 -0.272 0.000 2.464 299 K HA 0.610 4.931 4.320 0.001 0.000 0.253 299 K C -1.138 175.273 176.600 -0.316 0.000 0.933 299 K CA -0.456 55.650 56.287 -0.302 0.000 0.801 299 K CB 2.100 34.300 32.500 -0.500 0.000 1.271 299 K HN 1.070 nan 8.250 nan 0.000 0.430 300 C N 4.161 123.277 119.300 -0.308 0.000 2.637 300 C HA 0.198 4.659 4.460 0.001 0.000 0.418 300 C C 1.817 176.756 174.990 -0.085 0.000 1.319 300 C CA -0.456 58.305 59.018 -0.428 0.000 1.949 300 C CB -1.000 26.371 27.740 -0.616 0.000 2.639 300 C HN 0.931 nan 8.230 nan 0.000 0.594 301 F N 2.984 122.962 119.950 0.047 0.000 2.502 301 F HA 0.060 4.588 4.527 0.001 0.000 0.298 301 F C 2.007 177.832 175.800 0.041 0.000 1.111 301 F CA 1.555 59.642 58.000 0.145 0.000 1.445 301 F CB -0.765 38.259 39.000 0.040 0.000 1.081 301 F HN 0.802 nan 8.300 nan 0.000 0.558 302 H N 0.430 118.989 119.070 -0.851 0.000 2.422 302 H HA 0.054 4.611 4.556 0.001 0.000 0.303 302 H C 2.104 177.282 175.328 -0.250 0.000 1.033 302 H CA 1.640 57.292 56.048 -0.659 0.000 1.335 302 H CB 0.022 29.265 29.762 -0.865 0.000 1.458 302 H HN 0.437 nan 8.280 nan 0.000 0.556 303 C N -1.012 118.277 119.300 -0.017 0.000 2.674 303 C HA 0.503 4.964 4.460 0.001 0.000 0.276 303 C C 1.857 176.791 174.990 -0.092 0.000 1.300 303 C CA 0.612 59.641 59.018 0.019 0.000 1.732 303 C CB 0.116 27.919 27.740 0.105 0.000 2.076 303 C HN 0.716 nan 8.230 nan 0.000 0.548 304 G N 0.604 109.315 108.800 -0.149 0.000 2.179 304 G HA2 0.016 3.977 3.960 0.001 0.000 0.260 304 G HA3 0.016 3.977 3.960 0.001 0.000 0.260 304 G C 0.499 175.219 174.900 -0.300 0.000 0.977 304 G CA 0.315 45.320 45.100 -0.158 0.000 0.641 304 G HN 1.270 nan 8.290 nan 0.000 0.533 305 G N 0.141 108.605 108.800 -0.561 0.000 2.414 305 G HA2 0.592 4.553 3.960 0.001 0.000 0.236 305 G HA3 0.592 4.553 3.960 0.001 0.000 0.236 305 G C 0.515 175.091 174.900 -0.539 0.000 1.293 305 G CA 0.680 45.056 45.100 -1.208 0.000 0.869 305 G HN 1.363 nan 8.290 nan 0.000 0.556 306 G N 0.569 109.188 108.800 -0.302 0.000 2.513 306 G HA2 0.576 4.537 3.960 0.001 0.000 0.317 306 G HA3 0.576 4.537 3.960 0.001 0.000 0.317 306 G C -1.071 173.804 174.900 -0.041 0.000 1.277 306 G CA -0.587 44.466 45.100 -0.078 0.000 0.955 306 G HN 0.485 nan 8.290 nan 0.000 0.484 307 L N 1.566 122.744 121.223 -0.074 0.000 2.401 307 L HA 0.761 5.101 4.340 0.001 0.000 0.266 307 L C 0.462 177.206 176.870 -0.210 0.000 0.991 307 L CA -0.689 53.957 54.840 -0.323 0.000 0.818 307 L CB 1.486 43.188 42.059 -0.595 0.000 1.321 307 L HN 0.839 nan 8.230 nan 0.000 0.413 308 T N -2.685 111.651 114.554 -0.363 0.000 2.838 308 T HA 0.523 4.874 4.350 0.001 0.000 0.292 308 T C -0.349 174.167 174.700 -0.306 0.000 1.113 308 T CA -0.609 61.375 62.100 -0.193 0.000 1.008 308 T CB 2.025 70.818 68.868 -0.125 0.000 1.259 308 T HN 0.485 nan 8.240 nan 0.000 0.520 309 D N -0.441 119.881 120.400 -0.131 0.000 2.699 309 D HA -0.135 4.506 4.640 0.001 0.000 0.239 309 D C -1.325 174.918 176.300 -0.095 0.000 1.136 309 D CA 0.338 54.279 54.000 -0.098 0.000 0.668 309 D CB -1.382 39.350 40.800 -0.113 0.000 1.060 309 D HN 0.596 nan 8.370 nan 0.000 0.429 310 W N 2.485 123.734 121.300 -0.085 0.000 2.605 310 W HA 0.190 4.851 4.660 0.002 0.000 0.327 310 W C 1.194 177.717 176.519 0.006 0.000 1.332 310 W CA -0.487 56.838 57.345 -0.033 0.000 1.403 310 W CB 0.428 29.880 29.460 -0.014 0.000 1.452 310 W HN -0.183 nan 8.180 nan 0.000 0.503 311 K N 4.468 124.983 120.400 0.191 0.000 2.440 311 K HA -0.018 4.302 4.320 0.001 0.000 0.270 311 K C -1.389 175.329 176.600 0.196 0.000 0.980 311 K CA -1.199 55.181 56.287 0.156 0.000 0.953 311 K CB -0.047 32.517 32.500 0.107 0.000 0.925 311 K HN 0.156 nan 8.250 nan 0.000 0.497 312 P HA -0.126 nan 4.420 nan 0.000 0.222 312 P C 0.960 178.341 177.300 0.134 0.000 1.147 312 P CA 1.182 64.362 63.100 0.133 0.000 0.790 312 P CB 0.211 31.967 31.700 0.093 0.000 0.780 313 S N -1.923 113.857 115.700 0.133 0.000 2.458 313 S HA 0.027 4.498 4.470 0.001 0.000 0.223 313 S C 0.825 175.525 174.600 0.167 0.000 1.019 313 S CA -0.052 58.224 58.200 0.126 0.000 0.937 313 S CB -0.864 62.395 63.200 0.099 0.000 0.788 313 S HN 0.116 nan 8.310 nan 0.000 0.511 314 E N 2.195 122.526 120.200 0.218 0.000 2.465 314 E HA 0.142 4.493 4.350 0.001 0.000 0.260 314 E C -0.845 175.961 176.600 0.343 0.000 0.980 314 E CA 0.113 56.683 56.400 0.284 0.000 0.927 314 E CB 0.303 30.191 29.700 0.313 0.000 0.934 314 E HN 0.343 nan 8.360 nan 0.000 0.459 315 D N 3.894 124.493 120.400 0.331 0.000 2.249 315 D HA 0.119 4.760 4.640 0.001 0.000 0.246 315 D C -1.879 174.691 176.300 0.450 0.000 1.114 315 D CA -2.037 52.163 54.000 0.332 0.000 0.854 315 D CB 1.262 42.248 40.800 0.311 0.000 1.132 315 D HN 0.081 nan 8.370 nan 0.000 0.461 316 P HA -0.135 nan 4.420 nan 0.000 0.214 316 P C 0.926 178.573 177.300 0.579 0.000 1.163 316 P CA 1.287 64.599 63.100 0.353 0.000 0.889 316 P CB 0.033 31.725 31.700 -0.013 0.000 0.790 317 W N 0.238 121.813 121.300 0.459 0.000 2.355 317 W HA -0.122 4.539 4.660 0.001 0.000 0.309 317 W C 2.531 179.370 176.519 0.534 0.000 1.206 317 W CA 0.667 58.280 57.345 0.447 0.000 1.284 317 W CB -0.480 29.111 29.460 0.219 0.000 1.145 317 W HN 0.026 nan 8.180 nan 0.000 0.502 318 E N -0.219 120.417 120.200 0.726 0.000 2.058 318 E HA -0.274 4.077 4.350 0.001 0.000 0.194 318 E C 2.212 179.070 176.600 0.431 0.000 0.997 318 E CA 1.204 57.908 56.400 0.507 0.000 0.801 318 E CB -0.252 29.666 29.700 0.364 0.000 0.746 318 E HN 0.237 nan 8.360 nan 0.000 0.450 319 Q N -0.239 119.855 119.800 0.489 0.000 2.050 319 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 319 Q C 2.009 178.399 176.000 0.650 0.000 0.980 319 Q CA 1.419 57.507 55.803 0.475 0.000 0.840 319 Q CB -0.671 28.248 28.738 0.301 0.000 0.898 319 Q HN 0.562 nan 8.270 nan 0.000 0.424 320 H N 0.132 119.619 119.070 0.696 0.000 2.289 320 H HA -0.176 4.381 4.556 0.002 0.000 0.296 320 H C 1.870 177.536 175.328 0.562 0.000 1.091 320 H CA 1.495 57.998 56.048 0.759 0.000 1.274 320 H CB 0.239 30.457 29.762 0.760 0.000 1.364 320 H HN 0.311 nan 8.280 nan 0.000 0.490 321 A N 0.772 123.966 122.820 0.623 0.000 1.930 321 A HA -0.166 4.155 4.320 0.001 0.000 0.217 321 A C 2.276 180.020 177.584 0.267 0.000 1.175 321 A CA 1.591 53.870 52.037 0.403 0.000 0.627 321 A CB -0.458 18.774 19.000 0.387 0.000 0.815 321 A HN 0.461 nan 8.150 nan 0.000 0.443 322 K N -1.681 118.753 120.400 0.058 0.000 2.062 322 K HA -0.162 4.159 4.320 0.001 0.000 0.205 322 K C 1.784 178.197 176.600 -0.312 0.000 1.051 322 K CA 1.484 57.531 56.287 -0.400 0.000 0.941 322 K CB -0.220 31.928 32.500 -0.585 0.000 0.719 322 K HN 0.648 nan 8.250 nan 0.000 0.440 323 W N -0.475 120.726 121.300 -0.164 0.000 2.525 323 W HA 0.033 4.694 4.660 0.001 0.000 0.288 323 W C 0.288 176.430 176.519 -0.629 0.000 1.200 323 W CA 0.211 57.245 57.345 -0.518 0.000 1.349 323 W CB 0.297 29.265 29.460 -0.821 0.000 1.102 323 W HN -0.041 nan 8.180 nan 0.000 0.558 324 Y N -0.512 120.073 120.300 0.474 0.000 2.562 324 Y HA 0.295 4.845 4.550 0.001 0.000 0.363 324 Y C -1.919 174.163 175.900 0.303 0.000 0.991 324 Y CA -2.200 56.123 58.100 0.372 0.000 1.121 324 Y CB 0.131 38.826 38.460 0.391 0.000 1.159 324 Y HN -0.200 nan 8.280 nan 0.000 0.651 325 P HA -0.133 nan 4.420 nan 0.000 0.219 325 P C 1.696 179.066 177.300 0.116 0.000 1.146 325 P CA 1.559 64.770 63.100 0.185 0.000 0.808 325 P CB 0.333 32.039 31.700 0.010 0.000 0.779 326 G N -1.245 107.638 108.800 0.137 0.000 2.712 326 G HA2 -0.119 3.842 3.960 0.001 0.000 0.212 326 G HA3 -0.119 3.842 3.960 0.001 0.000 0.212 326 G C 0.315 175.270 174.900 0.092 0.000 1.142 326 G CA -0.168 44.987 45.100 0.092 0.000 0.789 326 G HN 0.384 nan 8.290 nan 0.000 0.535 327 C N 1.153 120.532 119.300 0.131 0.000 2.538 327 C HA 0.189 4.650 4.460 0.001 0.000 0.408 327 C C 2.165 177.137 174.990 -0.029 0.000 1.421 327 C CA -0.059 59.017 59.018 0.096 0.000 1.642 327 C CB 0.394 28.233 27.740 0.167 0.000 2.553 327 C HN 0.540 nan 8.230 nan 0.000 0.604 328 K N 3.318 123.650 120.400 -0.113 0.000 2.167 328 K HA -0.123 4.198 4.320 0.001 0.000 0.203 328 K C 1.584 178.004 176.600 -0.301 0.000 1.052 328 K CA 1.444 57.604 56.287 -0.211 0.000 0.956 328 K CB -0.299 32.083 32.500 -0.197 0.000 0.735 328 K HN 0.939 nan 8.250 nan 0.000 0.451 329 Y N 1.550 121.494 120.300 -0.594 0.000 2.200 329 Y HA -0.230 4.321 4.550 0.001 0.000 0.290 329 Y C 1.934 177.761 175.900 -0.122 0.000 1.137 329 Y CA 1.223 59.119 58.100 -0.340 0.000 1.163 329 Y CB -0.346 37.913 38.460 -0.335 0.000 0.988 329 Y HN 0.067 nan 8.280 nan 0.000 0.518 330 L N 0.023 121.125 121.223 -0.202 0.000 2.012 330 L HA -0.196 4.145 4.340 0.001 0.000 0.210 330 L C 2.282 178.954 176.870 -0.331 0.000 1.073 330 L CA 1.939 56.605 54.840 -0.290 0.000 0.748 330 L CB -1.264 40.626 42.059 -0.281 0.000 0.891 330 L HN 0.408 nan 8.230 nan 0.000 0.431 331 L N 0.299 121.391 121.223 -0.218 0.000 2.012 331 L HA -0.224 4.117 4.340 0.001 0.000 0.210 331 L C 2.573 179.318 176.870 -0.208 0.000 1.073 331 L CA 2.375 57.111 54.840 -0.172 0.000 0.748 331 L CB -0.926 41.069 42.059 -0.107 0.000 0.891 331 L HN 0.683 nan 8.230 nan 0.000 0.431 332 E N -2.260 117.806 120.200 -0.223 0.000 2.285 332 E HA -0.167 4.184 4.350 0.001 0.000 0.194 332 E C 1.745 178.190 176.600 -0.259 0.000 0.997 332 E CA 0.436 56.723 56.400 -0.189 0.000 0.845 332 E CB -0.290 29.344 29.700 -0.109 0.000 0.782 332 E HN 0.544 nan 8.360 nan 0.000 0.491 333 Q N 0.702 120.249 119.800 -0.422 0.000 2.062 333 Q HA 0.032 4.373 4.340 0.001 0.000 0.196 333 Q C 1.759 177.412 176.000 -0.578 0.000 0.967 333 Q CA 1.058 56.557 55.803 -0.506 0.000 0.832 333 Q CB 0.174 28.495 28.738 -0.694 0.000 0.899 333 Q HN 0.179 nan 8.270 nan 0.000 0.442 334 K N -0.746 119.259 120.400 -0.658 0.000 2.370 334 K HA 0.256 4.577 4.320 0.001 0.000 0.194 334 K C 0.664 177.073 176.600 -0.318 0.000 1.070 334 K CA 0.741 56.622 56.287 -0.678 0.000 0.998 334 K CB 0.864 32.720 32.500 -1.073 0.000 0.911 334 K HN 0.254 nan 8.250 nan 0.000 0.533 335 G N 1.805 110.473 108.800 -0.221 0.000 2.712 335 G HA2 -0.261 3.700 3.960 0.001 0.000 0.686 335 G HA3 -0.261 3.700 3.960 0.001 0.000 0.686 335 G C 0.393 175.271 174.900 -0.036 0.000 1.321 335 G CA -0.102 44.934 45.100 -0.108 0.000 0.813 335 G HN 0.135 nan 8.290 nan 0.000 0.599 336 Q N -0.051 119.731 119.800 -0.029 0.000 2.112 336 Q HA -0.169 4.172 4.340 0.001 0.000 0.206 336 Q C 2.372 178.379 176.000 0.011 0.000 0.987 336 Q CA 2.008 57.805 55.803 -0.011 0.000 0.858 336 Q CB -0.068 28.659 28.738 -0.019 0.000 0.905 336 Q HN 0.741 nan 8.270 nan 0.000 0.420 337 E N 0.073 120.282 120.200 0.015 0.000 2.072 337 E HA -0.184 4.167 4.350 0.001 0.000 0.191 337 E C 1.802 178.420 176.600 0.031 0.000 0.985 337 E CA 0.834 57.243 56.400 0.015 0.000 0.801 337 E CB -0.390 29.317 29.700 0.011 0.000 0.750 337 E HN 0.438 nan 8.360 nan 0.000 0.452 338 Y N 1.835 122.099 120.300 -0.060 0.000 2.081 338 Y HA -0.258 4.293 4.550 0.001 0.000 0.280 338 Y C 2.265 178.155 175.900 -0.015 0.000 1.163 338 Y CA 1.789 59.854 58.100 -0.059 0.000 1.135 338 Y CB -0.409 37.975 38.460 -0.128 0.000 0.970 338 Y HN -0.101 nan 8.280 nan 0.000 0.498 339 I N 0.459 121.092 120.570 0.104 0.000 2.127 339 I HA -0.388 3.783 4.170 0.001 0.000 0.241 339 I C 2.013 178.156 176.117 0.043 0.000 1.075 339 I CA 1.698 63.047 61.300 0.083 0.000 1.334 339 I CB -0.601 37.467 38.000 0.112 0.000 1.040 339 I HN 0.317 nan 8.210 nan 0.000 0.405 340 N N 0.975 119.683 118.700 0.014 0.000 2.223 340 N HA -0.160 4.581 4.740 0.001 0.000 0.185 340 N C 1.508 177.019 175.510 0.002 0.000 1.016 340 N CA 1.353 54.412 53.050 0.015 0.000 0.863 340 N CB -0.733 37.747 38.487 -0.011 0.000 0.983 340 N HN 0.492 nan 8.380 nan 0.000 0.429 341 N N 0.503 119.164 118.700 -0.065 0.000 2.120 341 N HA -0.045 4.696 4.740 0.001 0.000 0.188 341 N C 1.491 176.935 175.510 -0.111 0.000 1.024 341 N CA 0.500 53.496 53.050 -0.091 0.000 0.852 341 N CB 0.065 38.480 38.487 -0.120 0.000 1.003 341 N HN 0.080 nan 8.380 nan 0.000 0.424 342 I N 1.255 121.705 120.570 -0.200 0.000 2.163 342 I HA -0.289 3.882 4.170 0.001 0.000 0.243 342 I C 2.059 178.114 176.117 -0.102 0.000 1.085 342 I CA 1.691 62.887 61.300 -0.173 0.000 1.347 342 I CB -1.499 36.340 38.000 -0.269 0.000 1.044 342 I HN 0.357 nan 8.210 nan 0.000 0.408 343 H N 0.093 119.119 119.070 -0.073 0.000 2.333 343 H HA -0.047 4.510 4.556 0.001 0.000 0.302 343 H C 2.485 177.803 175.328 -0.017 0.000 1.075 343 H CA 1.088 57.097 56.048 -0.064 0.000 1.348 343 H CB -0.151 29.559 29.762 -0.086 0.000 1.393 343 H HN 0.231 nan 8.280 nan 0.000 0.509 344 L N 0.557 121.830 121.223 0.084 0.000 2.043 344 L HA -0.221 4.120 4.340 0.001 0.000 0.212 344 L C 2.468 179.346 176.870 0.013 0.000 1.075 344 L CA 1.527 56.387 54.840 0.033 0.000 0.752 344 L CB -0.359 41.705 42.059 0.009 0.000 0.891 344 L HN 0.275 nan 8.230 nan 0.000 0.432 345 T N -2.072 112.483 114.554 0.002 0.000 2.708 345 T HA -0.225 4.126 4.350 0.001 0.000 0.266 345 T C 1.715 176.377 174.700 -0.064 0.000 1.037 345 T CA 1.288 63.365 62.100 -0.038 0.000 1.146 345 T CB -0.392 68.440 68.868 -0.060 0.000 0.865 345 T HN 0.477 nan 8.240 nan 0.000 0.435 346 H N 0.667 119.672 119.070 -0.109 0.000 2.389 346 H HA 0.028 4.584 4.556 0.001 0.000 0.299 346 H C 2.685 177.965 175.328 -0.081 0.000 1.081 346 H CA 1.361 57.340 56.048 -0.115 0.000 1.345 346 H CB -0.029 29.624 29.762 -0.182 0.000 1.393 346 H HN 0.300 nan 8.280 nan 0.000 0.520 347 S N 0.751 116.484 115.700 0.054 0.000 2.383 347 S HA -0.085 4.386 4.470 0.001 0.000 0.227 347 S C 2.259 176.855 174.600 -0.006 0.000 1.026 347 S CA 0.403 58.614 58.200 0.018 0.000 0.981 347 S CB -0.159 63.053 63.200 0.021 0.000 0.818 347 S HN 0.294 nan 8.310 nan 0.000 0.472 348 L N 1.404 122.617 121.223 -0.016 0.000 2.044 348 L HA -0.071 4.270 4.340 0.001 0.000 0.205 348 L C 2.793 179.640 176.870 -0.038 0.000 1.075 348 L CA 1.518 56.342 54.840 -0.027 0.000 0.747 348 L CB -0.435 41.605 42.059 -0.031 0.000 0.903 348 L HN 0.326 nan 8.230 nan 0.000 0.435 349 E N 0.226 120.389 120.200 -0.061 0.000 2.058 349 E HA -0.310 4.041 4.350 0.001 0.000 0.194 349 E C 1.932 178.501 176.600 -0.051 0.000 0.997 349 E CA 1.529 57.885 56.400 -0.074 0.000 0.801 349 E CB -0.100 29.520 29.700 -0.132 0.000 0.746 349 E HN 0.431 nan 8.360 nan 0.000 0.450 350 E N 0.292 120.467 120.200 -0.041 0.000 2.118 350 E HA -0.178 4.173 4.350 0.001 0.000 0.195 350 E C 2.258 178.845 176.600 -0.022 0.000 0.992 350 E CA 1.182 57.566 56.400 -0.026 0.000 0.804 350 E CB -0.375 29.316 29.700 -0.015 0.000 0.741 350 E HN 0.337 nan 8.360 nan 0.000 0.458 351 C N 0.174 119.462 119.300 -0.020 0.000 2.466 351 C HA 0.020 4.481 4.460 0.001 0.000 0.278 351 C C 2.783 177.763 174.990 -0.018 0.000 1.288 351 C CA 0.262 59.270 59.018 -0.017 0.000 1.722 351 C CB -1.105 26.626 27.740 -0.015 0.000 2.017 351 C HN 0.409 nan 8.230 nan 0.000 0.488 352 L N 1.407 122.616 121.223 -0.022 0.000 2.109 352 L HA 0.016 4.356 4.340 0.001 0.000 0.207 352 L C 1.474 178.332 176.870 -0.020 0.000 1.086 352 L CA 1.169 55.996 54.840 -0.021 0.000 0.760 352 L CB -0.506 41.538 42.059 -0.024 0.000 0.910 352 L HN 0.429 nan 8.230 nan 0.000 0.437 353 V N -0.993 118.907 119.914 -0.023 0.000 2.162 353 V HA 0.243 4.364 4.120 0.001 0.000 0.255 353 V C 0.755 176.840 176.094 -0.016 0.000 1.304 353 V CA -0.156 62.132 62.300 -0.020 0.000 1.198 353 V CB -0.339 31.470 31.823 -0.023 0.000 1.333 353 V HN 0.572 nan 8.190 nan 0.000 0.493 354 R N 0.953 121.445 120.500 -0.013 0.000 2.771 354 R HA 0.243 4.584 4.340 0.001 0.000 0.177 354 R C 0.504 176.799 176.300 -0.009 0.000 0.937 354 R CA -0.005 56.089 56.100 -0.011 0.000 1.536 354 R CB 0.050 30.344 30.300 -0.011 0.000 1.696 354 R HN 0.471 nan 8.270 nan 0.000 0.550 355 T N 0.000 114.549 114.554 -0.009 0.000 3.816 355 T HA 0.000 4.351 4.350 0.001 0.000 0.228 355 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 355 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658