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 1u42_1_A DATA FIRST_RESID 246 DATA SEQUENCE SNLKIVRMDR TAGCVTGGEE IMLLCDKVQK DDIQIRFYEE XXXXGVWEGF DATA SEQUENCE GDFSPTDVHR QFAIMFKTPK YKDVNITKPA SVFVQLRRKS DLETSEPKPF DATA SEQUENCE LYYPE 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 246 S HA 0.000 nan 4.470 nan 0.000 0.327 246 S C 0.000 174.600 174.600 0.001 0.000 1.055 246 S CA 0.000 58.200 58.200 0.001 0.000 1.107 246 S CB 0.000 63.200 63.200 0.001 0.000 0.593 247 N N -0.155 118.544 118.700 -0.000 0.000 2.884 247 N HA -0.190 4.551 4.740 0.000 0.000 0.210 247 N C -0.613 174.896 175.510 -0.001 0.000 0.941 247 N CA 1.292 54.341 53.050 -0.001 0.000 1.131 247 N CB -1.478 37.008 38.487 -0.001 0.000 0.965 247 N HN 0.502 nan 8.380 nan 0.000 0.591 248 L N 1.935 123.158 121.223 0.001 0.000 2.260 248 L HA 0.397 4.737 4.340 0.000 0.000 0.289 248 L C 0.220 177.089 176.870 -0.001 0.000 1.057 248 L CA -0.017 54.824 54.840 0.002 0.000 0.811 248 L CB 1.410 43.473 42.059 0.007 0.000 1.184 248 L HN 0.131 nan 8.230 nan 0.000 0.429 249 K N 4.179 124.576 120.400 -0.006 0.000 2.525 249 K HA 0.452 4.773 4.320 0.000 0.000 0.254 249 K C -1.013 175.578 176.600 -0.015 0.000 0.934 249 K CA -0.668 55.614 56.287 -0.009 0.000 0.802 249 K CB 1.930 34.425 32.500 -0.008 0.000 1.295 249 K HN 0.477 nan 8.250 nan 0.000 0.433 250 I N 5.429 125.988 120.570 -0.019 0.000 2.278 250 I HA 0.005 4.176 4.170 0.000 0.000 0.300 250 I C 1.426 177.529 176.117 -0.023 0.000 1.174 250 I CA -0.388 60.895 61.300 -0.028 0.000 1.347 250 I CB 0.613 38.589 38.000 -0.040 0.000 1.473 250 I HN 0.468 nan 8.210 nan 0.000 0.595 251 V N 4.711 124.613 119.914 -0.020 0.000 2.287 251 V HA -0.202 3.919 4.120 0.000 0.000 0.248 251 V C 1.364 177.450 176.094 -0.014 0.000 1.053 251 V CA 2.138 64.430 62.300 -0.015 0.000 1.027 251 V CB -1.104 30.711 31.823 -0.014 0.000 0.646 251 V HN 0.831 nan 8.190 nan 0.000 0.447 252 R N -1.243 119.247 120.500 -0.017 0.000 2.710 252 R HA 0.828 5.168 4.340 0.000 0.000 0.270 252 R C -1.225 175.065 176.300 -0.018 0.000 1.021 252 R CA -0.519 55.573 56.100 -0.014 0.000 0.889 252 R CB 1.178 31.474 30.300 -0.006 0.000 1.243 252 R HN 0.201 nan 8.270 nan 0.000 0.464 253 M N 2.846 122.438 119.600 -0.013 0.000 2.183 253 M HA 0.225 4.705 4.480 0.000 0.000 0.277 253 M C -0.444 175.857 176.300 0.003 0.000 0.995 253 M CA -0.811 54.484 55.300 -0.008 0.000 0.969 253 M CB 2.463 35.055 32.600 -0.014 0.000 1.659 253 M HN 1.031 nan 8.290 nan 0.000 0.462 254 D N 2.386 122.792 120.400 0.010 0.000 2.378 254 D HA -0.021 4.619 4.640 0.000 0.000 0.227 254 D C -0.123 176.188 176.300 0.019 0.000 1.012 254 D CA 0.572 54.580 54.000 0.014 0.000 0.905 254 D CB 0.403 41.214 40.800 0.018 0.000 0.895 254 D HN 0.500 nan 8.370 nan 0.000 0.532 255 R N -0.867 119.648 120.500 0.023 0.000 2.560 255 R HA 0.193 4.533 4.340 0.000 0.000 0.267 255 R C -0.433 175.889 176.300 0.036 0.000 1.150 255 R CA -0.202 55.916 56.100 0.031 0.000 0.997 255 R CB 1.448 31.772 30.300 0.041 0.000 1.250 255 R HN 0.053 nan 8.270 nan 0.000 0.433 256 T N -1.705 112.867 114.554 0.029 0.000 3.228 256 T HA 0.566 4.916 4.350 0.000 0.000 0.278 256 T C 0.136 174.859 174.700 0.039 0.000 1.014 256 T CA -0.218 61.898 62.100 0.028 0.000 0.904 256 T CB 0.656 69.529 68.868 0.008 0.000 1.110 256 T HN 0.560 nan 8.240 nan 0.000 0.541 257 A N -0.325 122.523 122.820 0.047 0.000 2.606 257 A HA 0.965 5.286 4.320 0.000 0.000 0.293 257 A C -0.281 177.331 177.584 0.047 0.000 1.082 257 A CA -0.502 51.561 52.037 0.043 0.000 0.685 257 A CB 1.448 20.461 19.000 0.022 0.000 1.284 257 A HN 0.901 nan 8.150 nan 0.000 0.408 258 G N -1.126 107.697 108.800 0.039 0.000 2.601 258 G HA2 0.519 4.480 3.960 0.000 0.000 0.291 258 G HA3 0.519 4.480 3.960 0.000 0.000 0.291 258 G C -0.898 174.005 174.900 0.006 0.000 1.456 258 G CA 0.041 45.158 45.100 0.028 0.000 0.804 258 G HN 1.649 nan 8.290 nan 0.000 0.499 259 C N 0.951 120.249 119.300 -0.003 0.000 2.632 259 C HA 0.305 4.765 4.460 0.000 0.000 0.415 259 C C 2.275 177.247 174.990 -0.029 0.000 1.332 259 C CA 0.178 59.187 59.018 -0.016 0.000 1.874 259 C CB 0.328 28.061 27.740 -0.013 0.000 2.596 259 C HN 0.934 nan 8.230 nan 0.000 0.590 260 V N 5.639 125.526 119.914 -0.044 0.000 2.764 260 V HA -0.152 3.968 4.120 0.000 0.000 0.261 260 V C 2.088 178.147 176.094 -0.058 0.000 1.108 260 V CA 2.804 65.063 62.300 -0.068 0.000 1.129 260 V CB -0.468 31.305 31.823 -0.082 0.000 0.701 260 V HN 1.101 nan 8.190 nan 0.000 0.495 261 T N -0.139 114.392 114.554 -0.038 0.000 3.067 261 T HA 0.284 4.634 4.350 0.000 0.000 0.261 261 T C 1.062 175.748 174.700 -0.023 0.000 1.110 261 T CA 0.791 62.875 62.100 -0.027 0.000 1.113 261 T CB -0.406 68.451 68.868 -0.017 0.000 0.917 261 T HN 1.027 nan 8.240 nan 0.000 0.499 262 G N 0.648 109.430 108.800 -0.030 0.000 2.668 262 G HA2 0.085 4.046 3.960 0.000 0.000 0.266 262 G HA3 0.085 4.046 3.960 0.000 0.000 0.266 262 G C 0.862 175.755 174.900 -0.013 0.000 1.328 262 G CA -0.195 44.884 45.100 -0.035 0.000 0.911 262 G HN 1.315 nan 8.290 nan 0.000 0.567 263 G N -1.746 107.050 108.800 -0.008 0.000 2.157 263 G HA2 -0.126 3.835 3.960 0.000 0.000 0.239 263 G HA3 -0.126 3.835 3.960 0.000 0.000 0.239 263 G C 0.117 175.031 174.900 0.025 0.000 0.982 263 G CA 1.268 46.376 45.100 0.014 0.000 0.650 263 G HN 1.213 nan 8.290 nan 0.000 0.527 264 E N 1.177 121.392 120.200 0.025 0.000 2.249 264 E HA 0.561 4.911 4.350 0.000 0.000 0.280 264 E C 0.556 177.187 176.600 0.053 0.000 1.016 264 E CA 0.192 56.613 56.400 0.034 0.000 0.830 264 E CB 0.782 30.500 29.700 0.030 0.000 1.081 264 E HN 0.562 nan 8.360 nan 0.000 0.395 265 E N 3.377 123.609 120.200 0.053 0.000 2.354 265 E HA 0.385 4.735 4.350 0.000 0.000 0.269 265 E C -0.301 176.335 176.600 0.061 0.000 1.036 265 E CA 0.060 56.498 56.400 0.063 0.000 0.876 265 E CB 0.497 30.232 29.700 0.057 0.000 1.009 265 E HN 0.432 nan 8.360 nan 0.000 0.416 266 I N 0.029 120.639 120.570 0.067 0.000 2.722 266 I HA 0.645 4.815 4.170 0.000 0.000 0.295 266 I C 0.235 176.372 176.117 0.033 0.000 1.161 266 I CA -1.085 60.249 61.300 0.056 0.000 1.032 266 I CB 2.052 40.101 38.000 0.081 0.000 1.244 266 I HN 0.748 nan 8.210 nan 0.000 0.421 267 M N 6.469 126.082 119.600 0.021 0.000 2.061 267 M HA 0.665 5.145 4.480 0.000 0.000 0.346 267 M C -1.404 174.890 176.300 -0.009 0.000 1.112 267 M CA -0.268 55.034 55.300 0.003 0.000 1.021 267 M CB 1.035 33.641 32.600 0.009 0.000 1.530 267 M HN 0.600 nan 8.290 nan 0.000 0.437 268 L N 4.158 125.359 121.223 -0.035 0.000 2.322 268 L HA 0.868 5.208 4.340 0.000 0.000 0.281 268 L C -1.149 175.691 176.870 -0.049 0.000 1.014 268 L CA -0.743 54.070 54.840 -0.046 0.000 0.815 268 L CB 1.297 43.314 42.059 -0.071 0.000 1.247 268 L HN 0.857 nan 8.230 nan 0.000 0.421 269 L N 5.241 126.443 121.223 -0.035 0.000 2.325 269 L HA 0.677 5.017 4.340 0.000 0.000 0.278 269 L C -0.561 176.288 176.870 -0.034 0.000 1.023 269 L CA -0.661 54.160 54.840 -0.031 0.000 0.811 269 L CB 1.713 43.761 42.059 -0.018 0.000 1.249 269 L HN 0.863 nan 8.230 nan 0.000 0.431 270 C N -1.079 118.200 119.300 -0.034 0.000 3.332 270 C HA 0.563 5.023 4.460 0.000 0.000 0.329 270 C C -0.240 174.733 174.990 -0.029 0.000 1.434 270 C CA -1.049 57.950 59.018 -0.030 0.000 1.314 270 C CB 1.616 29.337 27.740 -0.032 0.000 1.664 270 C HN 0.683 nan 8.230 nan 0.000 0.457 271 D N 0.266 120.652 120.400 -0.024 0.000 2.348 271 D HA 0.195 4.835 4.640 0.000 0.000 0.272 271 D C -0.108 176.178 176.300 -0.024 0.000 1.237 271 D CA -0.047 53.938 54.000 -0.025 0.000 1.042 271 D CB 0.228 41.017 40.800 -0.018 0.000 1.117 271 D HN 0.570 nan 8.370 nan 0.000 0.548 272 K N 0.207 120.593 120.400 -0.023 0.000 2.472 272 K HA 0.186 4.506 4.320 0.000 0.000 0.280 272 K C -0.390 176.206 176.600 -0.007 0.000 1.028 272 K CA 0.115 56.391 56.287 -0.019 0.000 1.045 272 K CB 0.026 32.516 32.500 -0.018 0.000 0.902 272 K HN 0.233 nan 8.250 nan 0.000 0.478 273 V N -0.042 119.870 119.914 -0.002 0.000 3.206 273 V HA 0.412 4.533 4.120 0.000 0.000 0.305 273 V C -1.310 174.794 176.094 0.017 0.000 1.257 273 V CA -1.240 61.067 62.300 0.011 0.000 1.057 273 V CB 1.933 33.767 31.823 0.018 0.000 1.075 273 V HN 0.587 nan 8.190 nan 0.000 0.443 274 Q N 1.346 121.162 119.800 0.026 0.000 2.256 274 Q HA 0.408 4.748 4.340 0.000 0.000 0.257 274 Q C 0.867 176.896 176.000 0.048 0.000 0.936 274 Q CA -0.173 55.645 55.803 0.026 0.000 0.903 274 Q CB 2.181 30.930 28.738 0.018 0.000 1.263 274 Q HN 1.030 nan 8.270 nan 0.000 0.440 275 K N 2.344 122.772 120.400 0.046 0.000 2.057 275 K HA -0.114 4.206 4.320 0.000 0.000 0.207 275 K C 0.086 176.734 176.600 0.081 0.000 1.049 275 K CA 1.791 58.124 56.287 0.076 0.000 0.931 275 K CB 0.180 32.707 32.500 0.045 0.000 0.714 275 K HN 0.400 nan 8.250 nan 0.000 0.440 276 D N 0.455 120.875 120.400 0.033 0.000 2.342 276 D HA -0.008 4.632 4.640 0.000 0.000 0.221 276 D C 0.141 176.441 176.300 0.001 0.000 1.101 276 D CA 0.358 54.361 54.000 0.004 0.000 0.837 276 D CB 0.494 41.285 40.800 -0.015 0.000 0.938 276 D HN 0.261 nan 8.370 nan 0.000 0.508 277 D N 0.410 120.825 120.400 0.025 0.000 2.563 277 D HA 0.122 4.762 4.640 0.000 0.000 0.237 277 D C -0.523 175.803 176.300 0.043 0.000 1.282 277 D CA -0.375 53.636 54.000 0.017 0.000 0.816 277 D CB 0.557 41.364 40.800 0.012 0.000 1.066 277 D HN 0.030 nan 8.370 nan 0.000 0.501 278 I N 1.223 121.846 120.570 0.088 0.000 2.740 278 I HA 0.437 4.607 4.170 0.000 0.000 0.303 278 I C -1.499 174.752 176.117 0.225 0.000 1.044 278 I CA -0.555 60.830 61.300 0.142 0.000 1.064 278 I CB 1.748 39.842 38.000 0.156 0.000 1.249 278 I HN -0.008 nan 8.210 nan 0.000 0.433 279 Q N 5.955 125.898 119.800 0.238 0.000 2.353 279 Q HA 0.576 4.917 4.340 0.000 0.000 0.275 279 Q C -1.858 174.353 176.000 0.352 0.000 1.029 279 Q CA -0.761 55.238 55.803 0.326 0.000 0.848 279 Q CB 1.840 30.682 28.738 0.173 0.000 1.390 279 Q HN 0.561 nan 8.270 nan 0.000 0.401 280 I N 2.300 123.145 120.570 0.459 0.000 2.291 280 I HA 0.388 4.558 4.170 0.000 0.000 0.290 280 I C -0.105 176.251 176.117 0.397 0.000 1.050 280 I CA -0.430 61.059 61.300 0.314 0.000 1.245 280 I CB 0.895 39.058 38.000 0.272 0.000 1.405 280 I HN 0.510 nan 8.210 nan 0.000 0.478 281 R N 6.351 126.981 120.500 0.216 0.000 2.346 281 R HA 0.545 4.885 4.340 0.000 0.000 0.311 281 R C -1.591 174.728 176.300 0.032 0.000 0.983 281 R CA -0.473 55.651 56.100 0.040 0.000 0.880 281 R CB 0.952 31.246 30.300 -0.010 0.000 1.100 281 R HN 0.271 nan 8.270 nan 0.000 0.453 282 F N 5.294 125.116 119.950 -0.213 0.000 2.458 282 F HA 0.393 4.920 4.527 0.000 0.000 0.336 282 F C -0.407 175.346 175.800 -0.078 0.000 1.114 282 F CA -0.572 57.398 58.000 -0.050 0.000 0.987 282 F CB 1.206 40.232 39.000 0.043 0.000 1.130 282 F HN 0.457 nan 8.300 nan 0.000 0.458 283 Y N -0.714 119.638 120.300 0.087 0.000 2.644 283 Y HA 0.749 5.299 4.550 0.001 0.000 0.338 283 Y C -1.425 174.618 175.900 0.239 0.000 1.119 283 Y CA -1.768 56.370 58.100 0.063 0.000 1.060 283 Y CB 1.646 40.067 38.460 -0.066 0.000 1.294 283 Y HN 0.576 nan 8.280 nan 0.000 0.472 284 E N 1.063 121.469 120.200 0.343 0.000 2.302 284 E HA 0.469 4.820 4.350 0.000 0.000 0.263 284 E C -0.630 176.111 176.600 0.234 0.000 0.897 284 E CA -0.167 56.361 56.400 0.213 0.000 0.809 284 E CB 1.230 31.089 29.700 0.265 0.000 1.270 284 E HN 0.995 nan 8.360 nan 0.000 0.410 291 V N 1.111 121.094 119.914 0.114 0.000 2.674 291 V HA 0.416 4.537 4.120 0.000 0.000 0.279 291 V C -1.344 174.845 176.094 0.158 0.000 1.051 291 V CA -0.844 61.535 62.300 0.133 0.000 0.912 291 V CB 1.584 33.449 31.823 0.070 0.000 1.044 291 V HN 0.374 nan 8.190 nan 0.000 0.464 292 W N 5.492 126.833 121.300 0.068 0.000 2.375 292 W HA 0.754 5.415 4.660 0.000 0.000 0.336 292 W C 0.169 176.730 176.519 0.069 0.000 1.160 292 W CA 0.068 57.445 57.345 0.053 0.000 1.266 292 W CB 1.179 30.659 29.460 0.034 0.000 1.195 292 W HN 0.702 nan 8.180 nan 0.000 0.599 293 E N 3.337 122.607 120.200 -1.550 0.000 2.454 293 E HA 0.795 5.145 4.350 0.000 0.000 0.279 293 E C -1.108 174.327 176.600 -1.943 0.000 1.029 293 E CA -1.314 54.220 56.400 -1.445 0.000 0.831 293 E CB 1.549 30.832 29.700 -0.696 0.000 1.405 293 E HN 0.734 nan 8.360 nan 0.000 0.463 294 G N 0.316 108.353 108.800 -1.271 0.000 2.655 294 G HA2 0.510 4.470 3.960 0.000 0.000 0.296 294 G HA3 0.510 4.470 3.960 0.000 0.000 0.296 294 G C -1.867 172.667 174.900 -0.610 0.000 1.485 294 G CA -0.865 43.801 45.100 -0.723 0.000 0.869 294 G HN 0.248 nan 8.290 nan 0.000 0.540 295 F N 0.330 120.277 119.950 -0.004 0.000 2.538 295 F HA 0.724 5.251 4.527 0.001 0.000 0.325 295 F C 0.985 176.858 175.800 0.123 0.000 1.066 295 F CA -0.641 57.443 58.000 0.139 0.000 0.946 295 F CB 2.131 41.187 39.000 0.093 0.000 1.199 295 F HN 0.674 nan 8.300 nan 0.000 0.473 296 G N 0.187 109.290 108.800 0.506 0.000 2.442 296 G HA2 0.295 4.255 3.960 0.000 0.000 0.249 296 G HA3 0.295 4.255 3.960 0.000 0.000 0.249 296 G C -1.256 173.884 174.900 0.400 0.000 1.263 296 G CA -0.304 45.055 45.100 0.430 0.000 0.846 296 G HN 0.644 nan 8.290 nan 0.000 0.555 297 D N 1.222 121.791 120.400 0.282 0.000 2.316 297 D HA 0.526 5.167 4.640 0.000 0.000 0.245 297 D C -0.245 176.240 176.300 0.309 0.000 1.171 297 D CA -0.203 53.914 54.000 0.194 0.000 0.856 297 D CB 0.062 40.930 40.800 0.112 0.000 1.090 297 D HN 0.297 nan 8.370 nan 0.000 0.476 298 F N 0.823 120.807 119.950 0.056 0.000 2.807 298 F HA 0.574 5.101 4.527 0.001 0.000 0.316 298 F C -1.450 174.364 175.800 0.024 0.000 1.162 298 F CA -1.132 56.896 58.000 0.045 0.000 0.910 298 F CB 0.831 39.867 39.000 0.061 0.000 1.314 298 F HN 0.140 nan 8.300 nan 0.000 0.454 299 S N 0.253 116.025 115.700 0.120 0.000 2.599 299 S HA 0.622 5.092 4.470 0.000 0.000 0.287 299 S C -2.392 172.281 174.600 0.120 0.000 1.105 299 S CA -1.766 56.423 58.200 -0.019 0.000 0.899 299 S CB 1.879 65.069 63.200 -0.017 0.000 1.100 299 S HN 0.491 nan 8.310 nan 0.000 0.482 300 P HA -0.141 nan 4.420 nan 0.000 0.218 300 P C 1.242 178.530 177.300 -0.020 0.000 1.147 300 P CA 1.870 64.990 63.100 0.034 0.000 0.827 300 P CB -0.119 31.574 31.700 -0.012 0.000 0.778 301 T N -5.938 108.594 114.554 -0.038 0.000 3.100 301 T HA 0.010 4.360 4.350 0.000 0.000 0.253 301 T C 1.175 175.743 174.700 -0.220 0.000 1.118 301 T CA 0.448 62.472 62.100 -0.127 0.000 1.058 301 T CB -0.486 68.347 68.868 -0.058 0.000 0.953 301 T HN 0.002 nan 8.240 nan 0.000 0.515 302 D N 1.158 121.534 120.400 -0.040 0.000 2.349 302 D HA 0.136 4.776 4.640 0.000 0.000 0.215 302 D C 0.026 176.350 176.300 0.039 0.000 1.016 302 D CA 0.256 54.292 54.000 0.061 0.000 0.870 302 D CB 0.644 41.573 40.800 0.215 0.000 0.917 302 D HN 0.332 nan 8.370 nan 0.000 0.524 303 V N 2.928 122.799 119.914 -0.071 0.000 2.293 303 V HA 0.228 4.349 4.120 0.000 0.000 0.275 303 V C -0.271 175.818 176.094 -0.009 0.000 1.021 303 V CA -0.658 61.656 62.300 0.023 0.000 0.815 303 V CB 0.658 32.520 31.823 0.064 0.000 1.025 303 V HN 0.148 nan 8.190 nan 0.000 0.448 304 H N 3.219 122.293 119.070 0.007 0.000 2.690 304 H HA 0.625 5.181 4.556 0.000 0.000 0.368 304 H C -0.295 175.022 175.328 -0.018 0.000 1.150 304 H CA -1.171 54.879 56.048 0.003 0.000 1.174 304 H CB 2.335 32.105 29.762 0.013 0.000 1.684 304 H HN 0.520 nan 8.280 nan 0.000 0.538 305 R N 1.984 122.546 120.500 0.103 0.000 2.438 305 R HA 0.239 4.579 4.340 0.000 0.000 0.287 305 R C -0.916 175.364 176.300 -0.032 0.000 1.077 305 R CA 0.109 56.206 56.100 -0.004 0.000 1.034 305 R CB 0.808 31.086 30.300 -0.037 0.000 0.993 305 R HN 0.803 nan 8.270 nan 0.000 0.459 306 Q N 1.920 121.655 119.800 -0.108 0.000 2.737 306 Q HA 0.334 4.675 4.340 0.000 0.000 0.307 306 Q C -1.581 174.298 176.000 -0.201 0.000 0.905 306 Q CA -0.790 54.960 55.803 -0.088 0.000 0.753 306 Q CB 1.587 30.314 28.738 -0.018 0.000 1.463 306 Q HN 0.499 nan 8.270 nan 0.000 0.455 307 F N 0.520 120.466 119.950 -0.007 0.000 2.425 307 F HA 0.760 5.287 4.527 0.000 0.000 0.331 307 F C -0.001 175.799 175.800 0.000 0.000 1.085 307 F CA -0.460 57.538 58.000 -0.003 0.000 1.028 307 F CB 1.753 40.749 39.000 -0.007 0.000 1.177 307 F HN 0.464 nan 8.300 nan 0.000 0.487 308 A N 3.995 126.928 122.820 0.189 0.000 2.343 308 A HA 0.810 5.130 4.320 0.000 0.000 0.308 308 A C -1.064 176.600 177.584 0.133 0.000 1.092 308 A CA -0.515 51.596 52.037 0.122 0.000 0.751 308 A CB 0.623 19.664 19.000 0.068 0.000 1.203 308 A HN 0.708 nan 8.150 nan 0.000 0.452 309 I N 3.400 124.050 120.570 0.133 0.000 2.411 309 I HA 0.266 4.436 4.170 0.000 0.000 0.284 309 I C -0.474 175.782 176.117 0.232 0.000 1.012 309 I CA -0.325 61.064 61.300 0.148 0.000 1.119 309 I CB 1.662 39.719 38.000 0.094 0.000 1.261 309 I HN 0.522 nan 8.210 nan 0.000 0.448 310 M N 7.687 127.394 119.600 0.177 0.000 2.084 310 M HA 0.415 4.895 4.480 0.000 0.000 0.351 310 M C -0.783 175.632 176.300 0.191 0.000 1.240 310 M CA -0.296 55.088 55.300 0.140 0.000 1.083 310 M CB 0.505 33.140 32.600 0.059 0.000 1.593 310 M HN 0.492 nan 8.290 nan 0.000 0.463 311 F N 2.144 122.093 119.950 -0.001 0.000 2.675 311 F HA 0.763 5.291 4.527 0.001 0.000 0.324 311 F C -1.227 174.568 175.800 -0.009 0.000 1.106 311 F CA -1.360 56.636 58.000 -0.008 0.000 0.970 311 F CB 1.181 40.168 39.000 -0.022 0.000 1.385 311 F HN 0.323 nan 8.300 nan 0.000 0.489 312 K N 1.126 121.450 120.400 -0.126 0.000 2.244 312 K HA 0.436 4.757 4.320 0.000 0.000 0.260 312 K C -0.691 175.871 176.600 -0.063 0.000 0.951 312 K CA -0.895 55.263 56.287 -0.215 0.000 0.826 312 K CB 1.929 34.394 32.500 -0.059 0.000 1.108 312 K HN 0.884 nan 8.250 nan 0.000 0.433 313 T N 0.658 115.122 114.554 -0.149 0.000 2.940 313 T HA 0.166 4.516 4.350 0.000 0.000 0.309 313 T C -1.339 173.430 174.700 0.115 0.000 1.056 313 T CA -1.182 60.942 62.100 0.040 0.000 1.137 313 T CB 0.057 68.920 68.868 -0.009 0.000 0.976 313 T HN 0.383 nan 8.240 nan 0.000 0.547 314 P HA 0.298 nan 4.420 nan 0.000 0.276 314 P C -0.818 176.596 177.300 0.190 0.000 1.261 314 P CA -0.837 62.350 63.100 0.145 0.000 0.800 314 P CB 0.800 32.579 31.700 0.132 0.000 1.066 315 K N 1.193 121.653 120.400 0.100 0.000 2.227 315 K HA 0.128 4.449 4.320 0.000 0.000 0.280 315 K C -0.136 176.432 176.600 -0.054 0.000 1.041 315 K CA -0.644 55.661 56.287 0.030 0.000 0.905 315 K CB 0.193 32.691 32.500 -0.004 0.000 1.068 315 K HN 0.322 nan 8.250 nan 0.000 0.470 316 Y N 4.142 124.123 120.300 -0.532 0.000 2.554 316 Y HA -0.193 4.357 4.550 0.000 0.000 0.353 316 Y C 1.235 176.972 175.900 -0.272 0.000 1.269 316 Y CA 0.603 58.333 58.100 -0.616 0.000 1.494 316 Y CB 0.783 38.576 38.460 -1.111 0.000 1.365 316 Y HN 0.750 nan 8.280 nan 0.000 0.664 317 K N 0.599 120.515 120.400 -0.808 0.000 1.984 317 K HA -0.114 4.206 4.320 0.000 0.000 0.209 317 K C 0.261 176.488 176.600 -0.622 0.000 1.046 317 K CA 1.562 57.466 56.287 -0.638 0.000 0.934 317 K CB -0.319 31.831 32.500 -0.583 0.000 0.717 317 K HN 0.532 nan 8.250 nan 0.000 0.438 318 D N 1.613 121.427 120.400 -0.975 0.000 2.422 318 D HA 0.056 4.696 4.640 0.000 0.000 0.227 318 D C 0.881 177.076 176.300 -0.175 0.000 1.190 318 D CA -0.129 53.613 54.000 -0.430 0.000 0.905 318 D CB 1.435 42.068 40.800 -0.277 0.000 1.034 318 D HN -0.002 nan 8.370 nan 0.000 0.507 319 V N 4.022 123.862 119.914 -0.124 0.000 2.490 319 V HA -0.174 3.946 4.120 0.000 0.000 0.250 319 V C 1.599 177.696 176.094 0.005 0.000 1.061 319 V CA 1.164 63.438 62.300 -0.044 0.000 1.064 319 V CB -0.308 31.487 31.823 -0.047 0.000 0.670 319 V HN 0.592 nan 8.190 nan 0.000 0.461 320 N N 1.215 119.914 118.700 -0.002 0.000 2.466 320 N HA 0.201 4.942 4.740 0.000 0.000 0.251 320 N C 0.162 175.696 175.510 0.041 0.000 1.164 320 N CA 0.003 53.064 53.050 0.018 0.000 0.888 320 N CB 0.081 38.569 38.487 0.002 0.000 1.177 320 N HN 0.572 nan 8.380 nan 0.000 0.498 321 I N -1.483 119.132 120.570 0.075 0.000 2.662 321 I HA 0.187 4.357 4.170 0.000 0.000 0.291 321 I C 1.414 177.573 176.117 0.071 0.000 1.046 321 I CA -0.368 60.985 61.300 0.088 0.000 1.361 321 I CB 0.994 39.079 38.000 0.140 0.000 1.429 321 I HN -0.129 nan 8.210 nan 0.000 0.558 322 T N -0.516 114.073 114.554 0.058 0.000 3.085 322 T HA 0.404 4.754 4.350 0.000 0.000 0.264 322 T C 0.308 175.036 174.700 0.047 0.000 1.019 322 T CA 0.045 62.174 62.100 0.048 0.000 0.910 322 T CB -0.153 68.735 68.868 0.034 0.000 1.059 322 T HN 0.927 nan 8.240 nan 0.000 0.542 323 K N 1.306 121.738 120.400 0.053 0.000 2.502 323 K HA 0.766 5.086 4.320 0.000 0.000 0.257 323 K C -3.542 173.087 176.600 0.047 0.000 0.938 323 K CA -2.116 54.197 56.287 0.043 0.000 0.819 323 K CB 0.226 32.743 32.500 0.029 0.000 1.333 323 K HN 0.037 nan 8.250 nan 0.000 0.434 324 P HA 0.295 nan 4.420 nan 0.000 0.262 324 P C -0.796 176.494 177.300 -0.016 0.000 1.182 324 P CA 0.078 63.198 63.100 0.032 0.000 0.761 324 P CB 1.067 32.780 31.700 0.021 0.000 0.795 325 A N 2.773 125.554 122.820 -0.064 0.000 2.273 325 A HA 0.480 4.801 4.320 0.000 0.000 0.315 325 A C 0.136 177.635 177.584 -0.142 0.000 1.256 325 A CA -0.361 51.596 52.037 -0.134 0.000 0.851 325 A CB 0.563 19.351 19.000 -0.353 0.000 1.172 325 A HN 0.388 nan 8.150 nan 0.000 0.508 326 S N 1.653 117.275 115.700 -0.129 0.000 2.475 326 S HA 0.628 5.098 4.470 0.000 0.000 0.281 326 S C 0.109 174.582 174.600 -0.211 0.000 1.198 326 S CA 0.027 58.124 58.200 -0.173 0.000 1.063 326 S CB 0.162 63.255 63.200 -0.177 0.000 0.972 326 S HN 1.671 nan 8.310 nan 0.000 0.486 327 V N 2.550 122.333 119.914 -0.218 0.000 3.105 327 V HA 0.799 4.920 4.120 0.000 0.000 0.311 327 V C -1.460 174.451 176.094 -0.304 0.000 1.287 327 V CA -1.025 61.148 62.300 -0.213 0.000 1.066 327 V CB 1.093 32.937 31.823 0.036 0.000 1.105 327 V HN 0.631 nan 8.190 nan 0.000 0.462 328 F N 0.024 120.024 119.950 0.084 0.000 2.507 328 F HA 0.852 5.379 4.527 0.000 0.000 0.327 328 F C 0.024 175.843 175.800 0.032 0.000 1.068 328 F CA -0.903 57.134 58.000 0.061 0.000 0.965 328 F CB 2.005 41.030 39.000 0.041 0.000 1.192 328 F HN 0.521 nan 8.300 nan 0.000 0.476 329 V N 3.961 124.043 119.914 0.280 0.000 2.577 329 V HA 0.621 4.741 4.120 0.000 0.000 0.303 329 V C -1.291 174.829 176.094 0.042 0.000 1.042 329 V CA -0.162 62.184 62.300 0.077 0.000 0.872 329 V CB 1.606 33.413 31.823 -0.027 0.000 0.998 329 V HN 0.907 nan 8.190 nan 0.000 0.423 330 Q N 5.653 125.440 119.800 -0.021 0.000 2.544 330 Q HA 0.702 5.043 4.340 0.000 0.000 0.291 330 Q C -1.766 174.181 176.000 -0.087 0.000 1.068 330 Q CA -1.069 54.703 55.803 -0.052 0.000 0.785 330 Q CB 2.699 31.403 28.738 -0.057 0.000 1.481 330 Q HN 0.655 nan 8.270 nan 0.000 0.430 331 L N 0.783 121.953 121.223 -0.088 0.000 2.360 331 L HA 0.675 5.016 4.340 0.000 0.000 0.271 331 L C -0.225 176.592 176.870 -0.088 0.000 1.057 331 L CA -0.728 54.049 54.840 -0.104 0.000 0.803 331 L CB 1.568 43.567 42.059 -0.100 0.000 1.207 331 L HN 0.690 nan 8.230 nan 0.000 0.445 332 R N 1.769 122.214 120.500 -0.092 0.000 2.548 332 R HA 0.355 4.695 4.340 0.000 0.000 0.280 332 R C -1.087 175.168 176.300 -0.076 0.000 1.061 332 R CA -0.814 55.241 56.100 -0.074 0.000 0.915 332 R CB 1.790 32.053 30.300 -0.063 0.000 1.210 332 R HN 0.560 nan 8.270 nan 0.000 0.442 333 R N 3.121 123.580 120.500 -0.068 0.000 2.265 333 R HA 0.169 4.510 4.340 0.000 0.000 0.314 333 R C 0.415 176.682 176.300 -0.054 0.000 1.053 333 R CA -0.083 55.977 56.100 -0.067 0.000 0.931 333 R CB 0.877 31.138 30.300 -0.065 0.000 1.024 333 R HN 0.634 nan 8.270 nan 0.000 0.457 334 K N 1.213 121.581 120.400 -0.053 0.000 2.097 334 K HA -0.152 4.168 4.320 0.000 0.000 0.206 334 K C 1.859 178.438 176.600 -0.035 0.000 1.049 334 K CA 1.911 58.173 56.287 -0.042 0.000 0.933 334 K CB 0.084 32.560 32.500 -0.040 0.000 0.717 334 K HN 0.715 nan 8.250 nan 0.000 0.442 335 S N 1.757 117.435 115.700 -0.036 0.000 2.355 335 S HA -0.145 4.325 4.470 0.000 0.000 0.222 335 S C 1.394 175.977 174.600 -0.027 0.000 1.031 335 S CA 1.597 59.779 58.200 -0.030 0.000 0.993 335 S CB -0.256 62.926 63.200 -0.030 0.000 0.859 335 S HN 0.400 nan 8.310 nan 0.000 0.453 336 D N 0.503 120.885 120.400 -0.030 0.000 2.469 336 D HA 0.251 4.891 4.640 0.000 0.000 0.215 336 D C 0.633 176.916 176.300 -0.028 0.000 1.154 336 D CA -0.336 53.648 54.000 -0.027 0.000 0.832 336 D CB -0.715 40.070 40.800 -0.026 0.000 1.008 336 D HN 0.407 nan 8.370 nan 0.000 0.506 337 L N -1.074 120.130 121.223 -0.032 0.000 3.839 337 L HA -0.261 4.079 4.340 0.000 0.000 0.416 337 L C 0.796 177.645 176.870 -0.036 0.000 1.195 337 L CA 0.612 55.432 54.840 -0.034 0.000 0.946 337 L CB -2.560 39.483 42.059 -0.027 0.000 1.891 337 L HN 0.418 nan 8.230 nan 0.000 0.963 338 E N 0.270 120.446 120.200 -0.039 0.000 2.410 338 E HA 0.555 4.905 4.350 0.000 0.000 0.255 338 E C 0.661 177.232 176.600 -0.047 0.000 1.194 338 E CA 0.521 56.897 56.400 -0.040 0.000 0.955 338 E CB 0.634 30.309 29.700 -0.041 0.000 0.988 338 E HN 0.397 nan 8.360 nan 0.000 0.461 339 T N -3.161 111.364 114.554 -0.048 0.000 2.716 339 T HA 0.721 5.071 4.350 0.000 0.000 0.286 339 T C 0.162 174.827 174.700 -0.058 0.000 1.052 339 T CA 0.008 62.075 62.100 -0.056 0.000 1.024 339 T CB 1.157 69.992 68.868 -0.056 0.000 1.349 339 T HN 1.236 nan 8.240 nan 0.000 0.525 340 S N -0.587 115.075 115.700 -0.064 0.000 2.715 340 S HA 0.643 5.114 4.470 0.000 0.000 0.307 340 S C -0.643 173.913 174.600 -0.073 0.000 1.119 340 S CA -0.962 57.202 58.200 -0.061 0.000 0.937 340 S CB 1.191 64.356 63.200 -0.058 0.000 1.150 340 S HN 0.762 nan 8.310 nan 0.000 0.521 341 E N 2.741 122.899 120.200 -0.069 0.000 2.415 341 E HA 0.237 4.587 4.350 0.000 0.000 0.263 341 E C -1.942 174.589 176.600 -0.114 0.000 0.995 341 E CA -1.296 55.048 56.400 -0.093 0.000 0.915 341 E CB 0.166 29.825 29.700 -0.068 0.000 0.951 341 E HN 0.491 nan 8.360 nan 0.000 0.449 342 P HA 0.132 nan 4.420 nan 0.000 0.273 342 P C -0.494 176.731 177.300 -0.124 0.000 1.250 342 P CA -0.078 62.877 63.100 -0.241 0.000 0.793 342 P CB 1.130 32.459 31.700 -0.618 0.000 1.011 343 K N 0.734 121.195 120.400 0.101 0.000 2.469 343 K HA 0.490 4.810 4.320 0.000 0.000 0.254 343 K C -2.735 174.181 176.600 0.527 0.000 0.939 343 K CA -2.087 54.349 56.287 0.249 0.000 0.812 343 K CB 2.163 34.753 32.500 0.151 0.000 1.301 343 K HN 0.243 nan 8.250 nan 0.000 0.433 344 P HA 0.220 nan 4.420 nan 0.000 0.280 344 P C -1.328 176.059 177.300 0.145 0.000 1.244 344 P CA -0.150 63.050 63.100 0.167 0.000 0.784 344 P CB 0.343 32.085 31.700 0.070 0.000 0.913 345 F N 3.757 123.632 119.950 -0.126 0.000 2.573 345 F HA 0.490 5.017 4.527 0.000 0.000 0.316 345 F C -1.704 173.947 175.800 -0.249 0.000 1.148 345 F CA -1.072 56.830 58.000 -0.164 0.000 0.940 345 F CB 1.311 40.206 39.000 -0.175 0.000 1.214 345 F HN 0.049 nan 8.300 nan 0.000 0.448 346 L N 6.941 127.717 121.223 -0.745 0.000 2.272 346 L HA 0.499 4.839 4.340 0.000 0.000 0.289 346 L C -1.618 174.940 176.870 -0.520 0.000 1.032 346 L CA -0.319 54.234 54.840 -0.478 0.000 0.810 346 L CB 0.458 42.341 42.059 -0.292 0.000 1.205 346 L HN 0.529 nan 8.230 nan 0.000 0.422 347 Y N 4.879 125.028 120.300 -0.252 0.000 2.310 347 Y HA 0.483 5.033 4.550 0.000 0.000 0.326 347 Y C -0.398 175.403 175.900 -0.166 0.000 1.151 347 Y CA -0.098 57.848 58.100 -0.257 0.000 1.195 347 Y CB 1.080 39.355 38.460 -0.309 0.000 1.210 347 Y HN 0.569 nan 8.280 nan 0.000 0.483 348 Y N 0.866 121.234 120.300 0.114 0.000 2.570 348 Y HA 0.840 5.390 4.550 0.000 0.000 0.345 348 Y C -2.986 172.953 175.900 0.066 0.000 1.014 348 Y CA -3.925 54.202 58.100 0.045 0.000 1.063 348 Y CB -0.051 38.409 38.460 -0.001 0.000 1.272 348 Y HN 0.362 nan 8.280 nan 0.000 0.477 349 P HA 0.156 nan 4.420 nan 0.000 0.275 349 P C -0.511 176.932 177.300 0.239 0.000 1.228 349 P CA -0.524 62.682 63.100 0.178 0.000 0.786 349 P CB 0.776 32.549 31.700 0.121 0.000 0.927 350 E N 0.000 120.296 120.200 0.160 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 56.496 56.400 0.161 0.000 0.976 350 E CB 0.000 29.759 29.700 0.099 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440