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 1bfs_1_A DATA FIRST_RESID 245 DATA SEQUENCE ASNLKIVRMD RTAGCVTGGE EIYLLCDKVQ KDDIQIRFYE EEENGGVWEG DATA SEQUENCE FGDFSPTDVH RQFAIVFKTP KYKDVNITKP ASVFVQLRRK SDLETSEPKP DATA SEQUENCE FLYYPE 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 245 A HA 0.000 nan 4.320 nan 0.000 0.244 245 A C 0.000 177.588 177.584 0.006 0.000 1.274 245 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 245 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 246 S N -0.937 114.769 115.700 0.010 0.000 2.502 246 S HA 0.050 nan 4.470 nan 0.000 0.215 246 S C 0.368 174.980 174.600 0.020 0.000 1.009 246 S CA 0.885 59.097 58.200 0.020 0.000 0.908 246 S CB 0.121 63.336 63.200 0.024 0.000 0.801 246 S HN 0.321 8.636 8.310 0.008 0.000 0.505 247 N N 0.395 119.100 118.700 0.009 0.000 2.005 247 N HA -0.232 nan 4.740 nan 0.000 0.199 247 N C -0.612 174.897 175.510 -0.002 0.000 1.054 247 N CA 1.983 55.033 53.050 0.001 0.000 0.864 247 N CB -0.050 38.433 38.487 -0.006 0.000 1.063 247 N HN -0.044 8.339 8.380 0.006 0.000 0.428 248 L N 0.155 121.375 121.223 -0.005 0.000 2.287 248 L HA 0.126 nan 4.340 nan 0.000 0.287 248 L C -1.954 174.916 176.870 0.001 0.000 1.022 248 L CA -0.754 54.082 54.840 -0.007 0.000 0.814 248 L CB 1.053 43.104 42.059 -0.014 0.000 1.217 248 L HN -0.097 8.130 8.230 -0.006 0.000 0.420 249 K N 2.864 123.270 120.400 0.010 0.000 2.571 249 K HA 0.197 nan 4.320 nan 0.000 0.252 249 K C -1.903 174.713 176.600 0.026 0.000 0.956 249 K CA -0.379 55.919 56.287 0.018 0.000 0.822 249 K CB 3.587 36.104 32.500 0.029 0.000 1.286 249 K HN 0.167 8.423 8.250 0.010 0.000 0.439 250 I N 7.258 127.841 120.570 0.021 0.000 2.322 250 I HA 0.003 nan 4.170 nan 0.000 0.292 250 I C -0.305 175.839 176.117 0.044 0.000 1.060 250 I CA 0.757 62.075 61.300 0.029 0.000 1.309 250 I CB -0.122 37.889 38.000 0.018 0.000 1.415 250 I HN 0.586 8.805 8.210 0.015 0.000 0.492 251 V N 6.652 126.601 119.914 0.058 0.000 2.407 251 V HA -0.158 nan 4.120 nan 0.000 0.245 251 V C -0.170 175.959 176.094 0.058 0.000 1.041 251 V CA 1.741 64.076 62.300 0.057 0.000 1.040 251 V CB -0.050 31.811 31.823 0.065 0.000 0.671 251 V HN 0.726 8.858 8.190 0.066 0.097 0.455 252 R N -6.016 114.527 120.500 0.072 0.000 2.728 252 R HA 0.195 nan 4.340 nan 0.000 0.259 252 R C -2.887 173.474 176.300 0.102 0.000 1.057 252 R CA -0.415 55.731 56.100 0.077 0.000 0.908 252 R CB 1.699 32.038 30.300 0.064 0.000 1.259 252 R HN -0.433 7.886 8.270 0.080 0.000 0.472 253 M N 2.273 121.938 119.600 0.109 0.000 2.393 253 M HA 0.402 nan 4.480 nan 0.000 0.316 253 M C -0.425 175.945 176.300 0.117 0.000 1.087 253 M CA -0.630 54.756 55.300 0.144 0.000 0.937 253 M CB 2.279 34.985 32.600 0.177 0.000 1.668 253 M HN 0.444 8.791 8.290 0.095 0.000 0.438 254 D N 1.128 121.597 120.400 0.116 0.000 2.348 254 D HA -0.166 nan 4.640 nan 0.000 0.216 254 D C -0.127 176.209 176.300 0.060 0.000 0.970 254 D CA 1.288 55.325 54.000 0.062 0.000 0.889 254 D CB 0.459 41.266 40.800 0.013 0.000 0.912 254 D HN 0.444 8.905 8.370 0.150 0.000 0.524 255 R N -2.705 117.862 120.500 0.111 0.000 2.621 255 R HA 0.225 nan 4.340 nan 0.000 0.284 255 R C -1.200 175.223 176.300 0.205 0.000 0.998 255 R CA -0.284 55.893 56.100 0.128 0.000 0.895 255 R CB 2.521 32.913 30.300 0.154 0.000 1.195 255 R HN -0.416 7.892 8.270 0.146 0.049 0.450 256 T N -3.516 111.083 114.554 0.076 0.000 3.091 256 T HA 0.109 nan 4.350 nan 0.000 0.277 256 T C -1.550 172.840 174.700 -0.517 0.000 0.996 256 T CA -0.501 61.603 62.100 0.006 0.000 0.897 256 T CB 1.012 69.879 68.868 -0.002 0.000 1.109 256 T HN 0.215 8.459 8.240 0.008 0.000 0.534 257 A N -0.035 122.438 122.820 -0.579 0.000 2.594 257 A HA 0.911 nan 4.320 nan 0.000 0.291 257 A C -1.380 175.917 177.584 -0.477 0.000 1.105 257 A CA -1.049 50.523 52.037 -0.775 0.000 0.694 257 A CB 2.598 21.476 19.000 -0.203 0.000 1.291 257 A HN -0.593 7.428 8.150 -0.215 0.000 0.410 258 G N -1.477 107.030 108.800 -0.488 0.000 2.632 258 G HA2 0.172 nan 3.960 nan 0.000 0.292 258 G HA3 0.172 nan 3.960 nan 0.000 0.292 258 G C -2.378 171.964 174.900 -0.929 0.000 1.465 258 G CA 0.148 45.073 45.100 -0.291 0.000 0.824 258 G HN 0.117 8.023 8.290 -0.641 0.000 0.509 259 C N 2.665 121.446 119.300 -0.865 0.000 2.634 259 C HA 0.209 nan 4.460 nan 0.000 0.417 259 C C 1.844 176.737 174.990 -0.162 0.000 1.334 259 C CA 0.834 59.417 59.018 -0.725 0.000 1.829 259 C CB 0.325 27.964 27.740 -0.170 0.000 2.665 259 C HN 0.224 8.617 8.230 -0.417 -0.413 0.614 260 V N 7.303 127.145 119.914 -0.121 0.000 2.568 260 V HA -0.289 nan 4.120 nan 0.000 0.253 260 V C 0.723 176.799 176.094 -0.029 0.000 1.072 260 V CA 3.785 66.064 62.300 -0.035 0.000 1.084 260 V CB 0.247 32.044 31.823 -0.043 0.000 0.676 260 V HN 0.475 8.543 8.190 -0.205 0.000 0.469 261 T N -5.416 109.139 114.554 0.001 0.000 3.072 261 T HA -0.047 nan 4.350 nan 0.000 0.266 261 T C 0.883 175.611 174.700 0.047 0.000 1.127 261 T CA 0.414 62.522 62.100 0.014 0.000 1.107 261 T CB -0.169 68.711 68.868 0.019 0.000 0.910 261 T HN -0.265 7.944 8.240 -0.006 0.027 0.513 262 G N 2.203 111.064 108.800 0.101 0.000 2.645 262 G HA2 -0.374 nan 3.960 nan 0.000 0.239 262 G HA3 -0.374 nan 3.960 nan 0.000 0.239 262 G C 0.159 175.107 174.900 0.081 0.000 1.331 262 G CA -0.392 44.784 45.100 0.127 0.000 0.890 262 G HN -0.642 7.667 8.290 0.121 0.054 0.572 263 G N -1.839 107.004 108.800 0.072 0.000 2.148 263 G HA2 -0.579 nan 3.960 nan 0.000 0.254 263 G HA3 -0.579 nan 3.960 nan 0.000 0.254 263 G C -0.827 174.106 174.900 0.055 0.000 0.981 263 G CA -0.087 45.051 45.100 0.063 0.000 0.670 263 G HN 0.319 8.535 8.290 0.072 0.118 0.528 264 E N 0.108 120.338 120.200 0.050 0.000 2.216 264 E HA 0.116 nan 4.350 nan 0.000 0.279 264 E C -0.941 175.645 176.600 -0.024 0.000 0.997 264 E CA -1.496 54.926 56.400 0.036 0.000 0.817 264 E CB 1.473 31.213 29.700 0.065 0.000 1.096 264 E HN -0.170 8.176 8.360 0.059 0.049 0.393 265 E N 5.337 125.526 120.200 -0.018 0.000 2.360 265 E HA 0.291 nan 4.350 nan 0.000 0.269 265 E C -0.883 175.646 176.600 -0.118 0.000 1.022 265 E CA 0.466 56.829 56.400 -0.062 0.000 0.887 265 E CB 0.771 30.497 29.700 0.043 0.000 0.990 265 E HN 0.393 8.763 8.360 0.017 0.000 0.426 266 I N 5.052 125.413 120.570 -0.348 0.000 2.619 266 I HA 0.275 nan 4.170 nan 0.000 0.292 266 I C -1.704 174.352 176.117 -0.103 0.000 1.100 266 I CA -1.529 59.583 61.300 -0.313 0.000 1.043 266 I CB 4.351 41.924 38.000 -0.712 0.000 1.239 266 I HN 0.838 8.645 8.210 -0.513 0.095 0.420 267 Y N 4.765 125.003 120.300 -0.104 0.000 2.335 267 Y HA 0.466 nan 4.550 nan 0.000 0.339 267 Y C -1.839 174.107 175.900 0.078 0.000 0.987 267 Y CA -1.332 56.768 58.100 0.000 0.000 1.140 267 Y CB 0.859 39.321 38.460 0.004 0.000 1.173 267 Y HN 0.440 9.429 8.280 0.277 -0.543 0.486 268 L N 4.277 125.640 121.223 0.232 0.000 2.349 268 L HA 0.778 nan 4.340 nan 0.000 0.278 268 L C -2.149 174.804 176.870 0.140 0.000 0.996 268 L CA -1.378 53.592 54.840 0.218 0.000 0.825 268 L CB 3.110 45.344 42.059 0.292 0.000 1.243 268 L HN 0.393 8.717 8.230 0.157 0.000 0.412 269 L N 5.671 126.975 121.223 0.135 0.000 2.275 269 L HA 0.611 nan 4.340 nan 0.000 0.288 269 L C -1.176 175.758 176.870 0.108 0.000 1.046 269 L CA -0.913 54.004 54.840 0.128 0.000 0.805 269 L CB 0.220 42.352 42.059 0.122 0.000 1.193 269 L HN 0.786 9.099 8.230 0.139 0.000 0.426 270 C N 1.838 121.211 119.300 0.122 0.000 3.154 270 C HA 0.659 nan 4.460 nan 0.000 0.312 270 C C -0.754 174.343 174.990 0.180 0.000 1.349 270 C CA -2.927 56.150 59.018 0.099 0.000 1.518 270 C CB 3.120 30.880 27.740 0.033 0.000 1.934 270 C HN 0.447 8.660 8.230 0.155 0.111 0.462 271 D N 2.154 122.636 120.400 0.137 0.000 2.398 271 D HA 0.116 nan 4.640 nan 0.000 0.247 271 D C -0.083 176.244 176.300 0.045 0.000 1.227 271 D CA 0.656 54.779 54.000 0.204 0.000 0.980 271 D CB 1.452 42.325 40.800 0.123 0.000 1.106 271 D HN 0.272 8.691 8.370 0.081 0.000 0.493 272 K N 0.105 120.452 120.400 -0.087 0.000 2.543 272 K HA -0.202 nan 4.320 nan 0.000 0.279 272 K C -0.515 175.926 176.600 -0.265 0.000 1.001 272 K CA 1.066 57.045 56.287 -0.514 0.000 1.088 272 K CB 0.113 32.373 32.500 -0.401 0.000 0.863 272 K HN 0.117 8.484 8.250 0.195 0.000 0.488 273 V N -0.328 119.410 119.914 -0.293 0.000 3.159 273 V HA 0.443 nan 4.120 nan 0.000 0.308 273 V C -1.615 174.389 176.094 -0.150 0.000 1.190 273 V CA -2.783 59.423 62.300 -0.158 0.000 1.037 273 V CB 3.657 35.417 31.823 -0.104 0.000 1.060 273 V HN -0.138 7.793 8.190 -0.432 0.000 0.437 274 Q N 0.078 119.827 119.800 -0.085 0.000 2.314 274 Q HA 0.312 nan 4.340 nan 0.000 0.259 274 Q C 1.623 177.611 176.000 -0.020 0.000 0.951 274 Q CA -1.998 53.767 55.803 -0.063 0.000 0.909 274 Q CB 0.738 29.447 28.738 -0.049 0.000 1.236 274 Q HN 0.346 8.578 8.270 -0.063 0.000 0.444 275 K N 4.822 125.215 120.400 -0.011 0.000 2.173 275 K HA -0.347 nan 4.320 nan 0.000 0.207 275 K C 0.266 176.906 176.600 0.067 0.000 1.046 275 K CA 3.087 59.403 56.287 0.048 0.000 0.929 275 K CB -0.399 32.123 32.500 0.037 0.000 0.720 275 K HN -0.091 8.342 8.250 -0.039 -0.206 0.453 276 D N -3.184 117.228 120.400 0.019 0.000 2.369 276 D HA 0.146 nan 4.640 nan 0.000 0.211 276 D C -0.925 175.367 176.300 -0.014 0.000 1.077 276 D CA 0.865 54.864 54.000 -0.002 0.000 0.842 276 D CB -0.038 40.753 40.800 -0.015 0.000 0.947 276 D HN -0.327 8.008 8.370 0.002 0.036 0.509 277 D N -0.067 120.332 120.400 -0.002 0.000 2.938 277 D HA 0.166 nan 4.640 nan 0.000 0.369 277 D C -1.996 174.309 176.300 0.008 0.000 1.301 277 D CA -0.398 53.594 54.000 -0.013 0.000 0.805 277 D CB 0.523 41.310 40.800 -0.022 0.000 1.161 277 D HN -0.209 7.982 8.370 0.010 0.184 0.474 278 I N -1.221 119.376 120.570 0.045 0.000 2.775 278 I HA 0.273 nan 4.170 nan 0.000 0.295 278 I C -3.148 173.086 176.117 0.195 0.000 1.287 278 I CA -1.569 59.791 61.300 0.101 0.000 1.029 278 I CB 4.217 42.279 38.000 0.104 0.000 1.282 278 I HN -0.563 7.670 8.210 0.039 0.000 0.426 279 Q N 3.931 123.850 119.800 0.197 0.000 2.456 279 Q HA 0.496 nan 4.340 nan 0.000 0.284 279 Q C -2.254 173.911 176.000 0.275 0.000 1.061 279 Q CA -2.368 53.597 55.803 0.269 0.000 0.799 279 Q CB 4.265 33.076 28.738 0.122 0.000 1.445 279 Q HN 0.628 8.980 8.270 0.137 0.000 0.411 280 I N 0.530 121.293 120.570 0.322 0.000 2.355 280 I HA 0.470 nan 4.170 nan 0.000 0.288 280 I C -1.663 174.542 176.117 0.146 0.000 0.999 280 I CA -0.845 60.484 61.300 0.048 0.000 1.163 280 I CB 1.676 39.460 38.000 -0.360 0.000 1.316 280 I HN 0.644 9.139 8.210 0.475 0.000 0.454 281 R N 7.237 127.753 120.500 0.027 0.000 2.255 281 R HA 0.614 nan 4.340 nan 0.000 0.326 281 R C -1.436 174.854 176.300 -0.017 0.000 0.986 281 R CA -1.503 54.529 56.100 -0.113 0.000 0.847 281 R CB 2.271 32.508 30.300 -0.105 0.000 1.111 281 R HN 0.742 9.008 8.270 -0.007 0.000 0.452 282 F N 7.249 127.066 119.950 -0.222 0.000 2.420 282 F HA 0.648 nan 4.527 nan 0.000 0.342 282 F C -1.464 174.300 175.800 -0.060 0.000 1.113 282 F CA -1.084 56.902 58.000 -0.023 0.000 1.059 282 F CB 1.567 40.651 39.000 0.141 0.000 1.128 282 F HN 0.948 9.168 8.300 0.039 0.104 0.475 283 Y N -0.413 120.047 120.300 0.267 0.000 2.638 283 Y HA 0.748 nan 4.550 nan 0.000 0.335 283 Y C -3.076 173.149 175.900 0.542 0.000 1.155 283 Y CA -2.297 55.935 58.100 0.221 0.000 1.046 283 Y CB 3.358 41.830 38.460 0.020 0.000 1.303 283 Y HN 1.021 9.170 8.280 -0.030 0.113 0.460 284 E N -0.057 120.554 120.200 0.685 0.000 2.294 284 E HA 0.308 nan 4.350 nan 0.000 0.272 284 E C -1.743 175.135 176.600 0.464 0.000 0.896 284 E CA -1.619 55.091 56.400 0.516 0.000 0.802 284 E CB 3.712 33.730 29.700 0.530 0.000 1.267 284 E HN 0.426 9.213 8.360 0.711 0.000 0.406 285 E N 7.320 127.764 120.200 0.407 0.000 2.238 285 E HA -0.167 nan 4.350 nan 0.000 0.264 285 E C 0.298 177.035 176.600 0.230 0.000 1.136 285 E CA 0.565 57.145 56.400 0.301 0.000 0.929 285 E CB -0.289 29.571 29.700 0.267 0.000 1.010 285 E HN 0.635 9.253 8.360 0.429 0.000 0.440 286 E N 7.157 127.483 120.200 0.211 0.000 2.381 286 E HA -0.212 nan 4.350 nan 0.000 0.198 286 E C -0.402 176.269 176.600 0.119 0.000 1.204 286 E CA -0.180 56.317 56.400 0.161 0.000 0.998 286 E CB -1.425 28.367 29.700 0.153 0.000 1.080 286 E HN 0.387 8.791 8.360 0.226 0.091 0.481 287 E N -1.297 118.976 120.200 0.121 0.000 3.296 287 E HA -0.559 nan 4.350 nan 0.000 0.422 287 E C 1.246 177.892 176.600 0.077 0.000 1.557 287 E CA 2.621 59.078 56.400 0.094 0.000 1.302 287 E CB -1.290 28.458 29.700 0.080 0.000 1.497 287 E HN 0.009 8.321 8.360 0.143 0.135 0.467 288 N N 1.526 120.263 118.700 0.063 0.000 2.166 288 N HA -0.161 nan 4.740 nan 0.000 0.186 288 N C 1.392 176.934 175.510 0.053 0.000 1.019 288 N CA 1.702 54.783 53.050 0.051 0.000 0.856 288 N CB -0.591 37.921 38.487 0.042 0.000 0.993 288 N HN 0.203 8.620 8.380 0.061 0.000 0.426 289 G N -2.543 106.294 108.800 0.062 0.000 2.744 289 G HA2 0.027 nan 3.960 nan 0.000 0.211 289 G HA3 0.027 nan 3.960 nan 0.000 0.211 289 G C -0.679 174.266 174.900 0.075 0.000 1.143 289 G CA -0.464 44.675 45.100 0.063 0.000 0.788 289 G HN 0.025 8.338 8.290 0.066 0.017 0.534 290 G N -0.383 108.467 108.800 0.084 0.000 2.545 290 G HA2 -0.248 nan 3.960 nan 0.000 0.211 290 G HA3 -0.248 nan 3.960 nan 0.000 0.211 290 G C -2.373 172.602 174.900 0.125 0.000 1.167 290 G CA -0.413 44.740 45.100 0.088 0.000 1.151 290 G HN -0.564 7.720 8.290 0.084 0.056 0.581 291 V N 2.264 122.259 119.914 0.134 0.000 2.655 291 V HA 0.265 nan 4.120 nan 0.000 0.301 291 V C -1.423 174.790 176.094 0.199 0.000 1.082 291 V CA -0.783 61.630 62.300 0.189 0.000 0.899 291 V CB 2.498 34.405 31.823 0.139 0.000 1.014 291 V HN -0.135 8.120 8.190 0.107 0.000 0.429 292 W N 7.184 128.558 121.300 0.124 0.000 2.251 292 W HA 0.200 nan 4.660 nan 0.000 0.329 292 W C -2.035 174.565 176.519 0.134 0.000 1.234 292 W CA -0.675 56.723 57.345 0.089 0.000 1.228 292 W CB 2.370 31.863 29.460 0.055 0.000 1.135 292 W HN 0.872 9.335 8.180 0.473 0.000 0.576 293 E N 2.135 121.584 120.200 -1.251 0.000 2.343 293 E HA 0.642 nan 4.350 nan 0.000 0.278 293 E C -1.854 173.861 176.600 -1.475 0.000 0.910 293 E CA -2.097 53.557 56.400 -1.243 0.000 0.757 293 E CB 3.619 32.972 29.700 -0.577 0.000 1.218 293 E HN -0.286 7.304 8.360 -1.284 0.000 0.435 294 G N -0.466 107.563 108.800 -1.284 0.000 2.659 294 G HA2 0.394 nan 3.960 nan 0.000 0.296 294 G HA3 0.394 nan 3.960 nan 0.000 0.296 294 G C -3.012 171.550 174.900 -0.563 0.000 1.369 294 G CA -1.186 43.541 45.100 -0.621 0.000 0.937 294 G HN 0.714 8.225 8.290 -1.118 0.109 0.485 295 F N -0.566 119.380 119.950 -0.008 0.000 2.495 295 F HA 0.509 nan 4.527 nan 0.000 0.327 295 F C 0.060 175.927 175.800 0.111 0.000 1.103 295 F CA -1.469 56.579 58.000 0.081 0.000 0.949 295 F CB 2.773 41.777 39.000 0.007 0.000 1.142 295 F HN 0.211 8.622 8.300 0.185 0.000 0.457 296 G N 1.754 110.787 108.800 0.388 0.000 2.432 296 G HA2 -0.242 nan 3.960 nan 0.000 0.239 296 G HA3 -0.242 nan 3.960 nan 0.000 0.239 296 G C -1.386 173.781 174.900 0.444 0.000 1.291 296 G CA -0.030 45.337 45.100 0.445 0.000 0.863 296 G HN 0.603 9.040 8.290 0.426 0.109 0.560 297 D N 4.718 125.382 120.400 0.441 0.000 2.313 297 D HA 0.291 nan 4.640 nan 0.000 0.239 297 D C -1.380 175.179 176.300 0.430 0.000 1.142 297 D CA -1.000 53.170 54.000 0.283 0.000 0.847 297 D CB 0.987 41.902 40.800 0.191 0.000 1.082 297 D HN 0.386 8.926 8.370 0.470 0.113 0.480 298 F N 0.795 120.827 119.950 0.136 0.000 2.858 298 F HA 0.492 nan 4.527 nan 0.000 0.319 298 F C -2.658 173.179 175.800 0.062 0.000 1.166 298 F CA -1.797 56.273 58.000 0.116 0.000 0.899 298 F CB 2.628 41.726 39.000 0.163 0.000 1.332 298 F HN -0.587 7.614 8.300 -0.165 0.000 0.461 299 S N -1.720 114.092 115.700 0.186 0.000 2.671 299 S HA 0.658 nan 4.470 nan 0.000 0.299 299 S C -0.815 173.917 174.600 0.220 0.000 1.116 299 S CA -2.656 55.568 58.200 0.040 0.000 0.912 299 S CB 1.783 65.003 63.200 0.033 0.000 1.130 299 S HN -0.181 8.578 8.310 0.367 -0.229 0.501 300 P HA -0.142 nan 4.420 nan 0.000 0.218 300 P C 0.878 178.256 177.300 0.130 0.000 1.146 300 P CA 2.343 65.527 63.100 0.141 0.000 0.813 300 P CB -0.171 31.565 31.700 0.060 0.000 0.778 301 T N -6.562 108.059 114.554 0.111 0.000 2.881 301 T HA -0.226 nan 4.350 nan 0.000 0.270 301 T C 1.133 175.895 174.700 0.105 0.000 1.068 301 T CA 2.448 64.603 62.100 0.091 0.000 1.131 301 T CB -0.904 68.007 68.868 0.071 0.000 0.871 301 T HN -0.214 8.054 8.240 0.099 0.031 0.479 302 D N 0.828 121.318 120.400 0.151 0.000 2.328 302 D HA 0.185 nan 4.640 nan 0.000 0.226 302 D C -0.897 175.434 176.300 0.053 0.000 1.066 302 D CA 0.786 54.853 54.000 0.111 0.000 0.861 302 D CB 0.620 41.528 40.800 0.180 0.000 0.912 302 D HN -0.104 8.239 8.370 0.211 0.154 0.521 303 V N 0.079 120.044 119.914 0.084 0.000 2.318 303 V HA 0.128 nan 4.120 nan 0.000 0.271 303 V C -1.019 175.115 176.094 0.068 0.000 1.030 303 V CA -1.219 61.099 62.300 0.030 0.000 0.844 303 V CB -0.693 31.153 31.823 0.039 0.000 1.015 303 V HN -0.522 7.551 8.190 0.122 0.190 0.460 304 H N 9.635 128.691 119.070 -0.023 0.000 3.089 304 H HA 0.072 nan 4.556 nan 0.000 0.262 304 H C 0.085 175.444 175.328 0.051 0.000 1.160 304 H CA -0.183 55.872 56.048 0.010 0.000 1.482 304 H CB 0.030 29.793 29.762 0.001 0.000 1.511 304 H HN 0.546 8.804 8.280 0.125 0.097 0.483 305 R N 6.758 127.105 120.500 -0.255 0.000 3.502 305 R HA -0.394 nan 4.340 nan 0.000 0.266 305 R C -1.224 174.988 176.300 -0.148 0.000 1.077 305 R CA 0.869 56.836 56.100 -0.221 0.000 0.718 305 R CB -2.897 27.192 30.300 -0.350 0.000 1.120 305 R HN 0.726 8.936 8.270 -0.100 0.000 0.457 306 Q N -9.041 110.650 119.800 -0.182 0.000 2.481 306 Q HA -0.433 nan 4.340 nan 0.000 0.258 306 Q C -0.247 175.418 176.000 -0.559 0.000 0.961 306 Q CA 2.113 57.716 55.803 -0.334 0.000 1.121 306 Q CB -1.693 26.797 28.738 -0.412 0.000 1.503 306 Q HN 0.351 8.521 8.270 -0.122 0.027 0.544 307 F N -3.641 116.271 119.950 -0.064 0.000 2.856 307 F HA 0.094 nan 4.527 nan 0.000 0.338 307 F C -2.266 173.539 175.800 0.007 0.000 1.100 307 F CA -0.705 57.277 58.000 -0.029 0.000 1.150 307 F CB 2.273 41.253 39.000 -0.033 0.000 1.101 307 F HN -0.232 8.018 8.300 -0.001 0.049 0.548 308 A N -1.959 120.946 122.820 0.142 0.000 2.605 308 A HA 0.693 nan 4.320 nan 0.000 0.294 308 A C -2.656 174.933 177.584 0.009 0.000 1.062 308 A CA 0.072 52.174 52.037 0.109 0.000 0.682 308 A CB 3.244 22.357 19.000 0.189 0.000 1.278 308 A HN -0.750 7.446 8.150 0.076 0.000 0.410 309 I N -0.483 120.051 120.570 -0.060 0.000 2.571 309 I HA 0.452 nan 4.170 nan 0.000 0.289 309 I C -1.439 174.611 176.117 -0.111 0.000 1.115 309 I CA -0.839 60.348 61.300 -0.187 0.000 1.045 309 I CB 3.681 41.397 38.000 -0.474 0.000 1.238 309 I HN 0.519 8.723 8.210 -0.011 0.000 0.424 310 V N 7.025 126.837 119.914 -0.170 0.000 2.370 310 V HA 0.601 nan 4.120 nan 0.000 0.279 310 V C -1.720 174.405 176.094 0.052 0.000 1.029 310 V CA -0.686 61.488 62.300 -0.210 0.000 0.870 310 V CB -0.306 31.252 31.823 -0.442 0.000 0.984 310 V HN 0.428 8.523 8.190 -0.159 0.000 0.451 311 F N 4.127 124.055 119.950 -0.037 0.000 2.692 311 F HA 0.778 nan 4.527 nan 0.000 0.320 311 F C -2.594 173.293 175.800 0.146 0.000 1.123 311 F CA -2.935 55.135 58.000 0.116 0.000 0.961 311 F CB 2.851 41.948 39.000 0.161 0.000 1.383 311 F HN 0.477 8.637 8.300 -0.233 0.000 0.483 312 K N -0.572 119.995 120.400 0.278 0.000 2.207 312 K HA 0.624 nan 4.320 nan 0.000 0.255 312 K C -0.141 176.606 176.600 0.245 0.000 0.941 312 K CA -1.964 54.393 56.287 0.118 0.000 0.825 312 K CB 2.812 35.388 32.500 0.126 0.000 1.119 312 K HN 0.589 9.021 8.250 0.498 0.116 0.430 313 T N 0.951 115.548 114.554 0.072 0.000 2.926 313 T HA 0.283 nan 4.350 nan 0.000 0.307 313 T C -1.119 173.544 174.700 -0.062 0.000 1.059 313 T CA -1.980 60.075 62.100 -0.074 0.000 1.122 313 T CB -0.893 67.922 68.868 -0.088 0.000 0.972 313 T HN 0.581 8.775 8.240 0.003 0.048 0.545 314 P HA 0.113 nan 4.420 nan 0.000 0.278 314 P C -1.060 176.301 177.300 0.102 0.000 1.258 314 P CA -1.243 61.853 63.100 -0.006 0.000 0.811 314 P CB 1.242 32.929 31.700 -0.021 0.000 1.063 315 K N -0.082 120.377 120.400 0.099 0.000 2.350 315 K HA 0.042 nan 4.320 nan 0.000 0.279 315 K C -0.426 176.171 176.600 -0.004 0.000 1.027 315 K CA 0.329 56.642 56.287 0.044 0.000 0.969 315 K CB 0.648 33.164 32.500 0.027 0.000 0.954 315 K HN -0.039 8.269 8.250 0.096 0.000 0.474 316 Y N 6.282 126.273 120.300 -0.515 0.000 2.335 316 Y HA -0.248 nan 4.550 nan 0.000 0.348 316 Y C -0.346 175.213 175.900 -0.568 0.000 1.280 316 Y CA -0.215 57.326 58.100 -0.931 0.000 1.504 316 Y CB 1.431 39.002 38.460 -1.481 0.000 1.366 316 Y HN 0.431 8.538 8.280 -0.288 0.000 0.621 317 K N 0.886 120.138 120.400 -1.914 0.000 2.026 317 K HA -0.299 nan 4.320 nan 0.000 0.208 317 K C -0.503 175.612 176.600 -0.808 0.000 1.048 317 K CA 2.197 57.776 56.287 -1.180 0.000 0.929 317 K CB -0.145 31.516 32.500 -1.398 0.000 0.713 317 K HN 0.321 6.580 8.250 -3.320 0.000 0.439 318 D N -2.209 117.576 120.400 -1.023 0.000 2.472 318 D HA 0.064 nan 4.640 nan 0.000 0.234 318 D C -1.106 175.096 176.300 -0.164 0.000 1.088 318 D CA -1.217 52.543 54.000 -0.400 0.000 0.882 318 D CB -0.007 40.642 40.800 -0.251 0.000 1.037 318 D HN -0.705 6.457 8.370 -2.014 0.000 0.520 319 V N 2.910 122.743 119.914 -0.135 0.000 3.592 319 V HA -0.047 nan 4.120 nan 0.000 0.272 319 V C -0.802 175.277 176.094 -0.026 0.000 1.228 319 V CA -0.192 62.071 62.300 -0.062 0.000 1.173 319 V CB -0.714 31.073 31.823 -0.060 0.000 0.873 319 V HN 0.450 8.545 8.190 -0.157 0.000 0.476 320 N N -1.363 117.322 118.700 -0.025 0.000 2.351 320 N HA 0.149 nan 4.740 nan 0.000 0.254 320 N C -0.267 175.244 175.510 0.002 0.000 1.241 320 N CA -0.585 52.459 53.050 -0.010 0.000 0.883 320 N CB 0.680 39.157 38.487 -0.017 0.000 1.202 320 N HN -0.295 8.222 8.380 -0.042 -0.163 0.512 321 I N -3.848 116.732 120.570 0.017 0.000 2.813 321 I HA 0.033 nan 4.170 nan 0.000 0.287 321 I C -0.425 175.702 176.117 0.016 0.000 1.196 321 I CA 0.540 61.854 61.300 0.023 0.000 1.421 321 I CB 0.335 38.357 38.000 0.036 0.000 1.365 321 I HN -0.884 7.280 8.210 0.024 0.060 0.591 322 T N 3.265 117.825 114.554 0.011 0.000 3.051 322 T HA 0.028 nan 4.350 nan 0.000 0.255 322 T C -0.907 173.798 174.700 0.007 0.000 1.085 322 T CA 1.334 63.439 62.100 0.008 0.000 1.109 322 T CB -0.024 68.846 68.868 0.004 0.000 0.921 322 T HN 0.298 8.543 8.240 0.009 0.000 0.488 323 K N -1.604 118.798 120.400 0.003 0.000 2.555 323 K HA 0.517 nan 4.320 nan 0.000 0.279 323 K C -3.300 173.291 176.600 -0.014 0.000 0.986 323 K CA -2.994 53.291 56.287 -0.003 0.000 0.880 323 K CB 0.532 33.026 32.500 -0.011 0.000 1.474 323 K HN -0.422 7.795 8.250 0.002 0.034 0.433 324 P HA -0.152 nan 4.420 nan 0.000 0.263 324 P C -1.861 175.380 177.300 -0.099 0.000 1.168 324 P CA 0.513 63.587 63.100 -0.044 0.000 0.759 324 P CB 0.160 31.834 31.700 -0.043 0.000 0.782 325 A N 6.638 129.349 122.820 -0.181 0.000 2.287 325 A HA 0.422 nan 4.320 nan 0.000 0.317 325 A C -1.287 176.151 177.584 -0.244 0.000 1.220 325 A CA -1.415 50.456 52.037 -0.277 0.000 0.835 325 A CB 2.307 20.913 19.000 -0.657 0.000 1.180 325 A HN 0.845 8.774 8.150 -0.180 0.113 0.500 326 S N 3.819 119.412 115.700 -0.178 0.000 2.489 326 S HA 0.620 nan 4.470 nan 0.000 0.277 326 S C -0.535 173.957 174.600 -0.180 0.000 1.230 326 S CA 0.572 58.657 58.200 -0.193 0.000 1.053 326 S CB 0.187 63.261 63.200 -0.209 0.000 0.955 326 S HN 0.277 8.501 8.310 -0.144 0.000 0.488 327 V N -1.035 118.784 119.914 -0.159 0.000 3.105 327 V HA 0.870 nan 4.120 nan 0.000 0.311 327 V C -2.207 173.650 176.094 -0.396 0.000 1.282 327 V CA -2.792 59.459 62.300 -0.082 0.000 1.065 327 V CB 3.269 35.323 31.823 0.385 0.000 1.136 327 V HN 0.849 8.957 8.190 -0.137 0.000 0.469 328 F N -1.566 118.241 119.950 -0.237 0.000 2.593 328 F HA 0.795 nan 4.527 nan 0.000 0.320 328 F C -1.207 174.313 175.800 -0.467 0.000 1.060 328 F CA -1.862 55.870 58.000 -0.446 0.000 0.940 328 F CB 4.594 43.079 39.000 -0.859 0.000 1.268 328 F HN 0.265 8.468 8.300 -0.162 0.000 0.475 329 V N 0.565 120.422 119.914 -0.096 0.000 2.709 329 V HA 0.679 nan 4.120 nan 0.000 0.308 329 V C -2.052 174.000 176.094 -0.071 0.000 1.062 329 V CA -1.218 60.879 62.300 -0.338 0.000 0.901 329 V CB 2.573 33.982 31.823 -0.690 0.000 1.003 329 V HN 0.693 8.946 8.190 0.106 0.000 0.425 330 Q N 2.331 122.119 119.800 -0.020 0.000 2.377 330 Q HA 0.784 nan 4.340 nan 0.000 0.279 330 Q C -1.917 174.065 176.000 -0.030 0.000 1.049 330 Q CA -2.131 53.686 55.803 0.023 0.000 0.825 330 Q CB 4.204 33.017 28.738 0.126 0.000 1.401 330 Q HN 0.639 8.872 8.270 -0.061 0.000 0.404 331 L N 1.156 122.359 121.223 -0.033 0.000 2.395 331 L HA 0.531 nan 4.340 nan 0.000 0.269 331 L C -1.205 175.666 176.870 0.002 0.000 1.133 331 L CA -0.087 54.736 54.840 -0.029 0.000 0.812 331 L CB 1.140 43.180 42.059 -0.032 0.000 1.125 331 L HN 0.561 8.775 8.230 -0.026 0.000 0.452 332 R N 0.962 121.479 120.500 0.029 0.000 2.522 332 R HA 0.418 nan 4.340 nan 0.000 0.283 332 R C -2.523 173.797 176.300 0.034 0.000 1.074 332 R CA -1.177 54.942 56.100 0.032 0.000 0.925 332 R CB 4.142 34.481 30.300 0.064 0.000 1.205 332 R HN 0.369 8.666 8.270 0.046 0.000 0.436 333 R N 6.136 126.640 120.500 0.008 0.000 2.347 333 R HA 0.047 nan 4.340 nan 0.000 0.304 333 R C -0.051 176.243 176.300 -0.010 0.000 1.072 333 R CA 0.190 56.289 56.100 -0.002 0.000 0.980 333 R CB 0.931 31.222 30.300 -0.014 0.000 0.986 333 R HN 0.525 8.794 8.270 -0.001 0.000 0.448 334 K N 7.027 127.416 120.400 -0.019 0.000 2.057 334 K HA -0.296 nan 4.320 nan 0.000 0.207 334 K C 0.890 177.463 176.600 -0.044 0.000 1.049 334 K CA 2.648 58.909 56.287 -0.044 0.000 0.931 334 K CB -0.259 32.201 32.500 -0.067 0.000 0.714 334 K HN 0.601 8.734 8.250 -0.013 0.110 0.440 335 S N -0.006 115.672 115.700 -0.037 0.000 2.354 335 S HA -0.270 nan 4.470 nan 0.000 0.219 335 S C 0.959 175.540 174.600 -0.032 0.000 1.035 335 S CA 2.715 60.894 58.200 -0.035 0.000 1.037 335 S CB 0.162 63.343 63.200 -0.031 0.000 0.956 335 S HN -0.031 8.519 8.310 -0.033 -0.260 0.428 336 D N -1.442 118.942 120.400 -0.028 0.000 2.368 336 D HA 0.025 nan 4.640 nan 0.000 0.218 336 D C 0.234 176.519 176.300 -0.026 0.000 1.112 336 D CA -0.735 53.250 54.000 -0.026 0.000 0.834 336 D CB -0.349 40.437 40.800 -0.023 0.000 0.953 336 D HN -0.181 8.174 8.370 -0.026 0.000 0.505 337 L N -1.619 119.589 121.223 -0.025 0.000 3.839 337 L HA -0.431 nan 4.340 nan 0.000 0.416 337 L C -0.464 176.391 176.870 -0.025 0.000 1.195 337 L CA 0.808 55.634 54.840 -0.022 0.000 0.946 337 L CB -2.484 39.559 42.059 -0.026 0.000 1.891 337 L HN -0.498 7.645 8.230 -0.026 0.071 0.963 338 E N -0.663 119.524 120.200 -0.023 0.000 2.398 338 E HA -0.095 nan 4.350 nan 0.000 0.263 338 E C -1.188 175.397 176.600 -0.025 0.000 1.046 338 E CA 0.884 57.269 56.400 -0.025 0.000 0.908 338 E CB 2.085 31.772 29.700 -0.022 0.000 0.963 338 E HN -0.824 7.732 8.360 -0.021 -0.208 0.431 339 T N 1.777 116.312 114.554 -0.032 0.000 2.907 339 T HA 0.541 nan 4.350 nan 0.000 0.292 339 T C -0.864 173.819 174.700 -0.028 0.000 1.043 339 T CA -1.973 60.106 62.100 -0.034 0.000 1.003 339 T CB 2.658 71.489 68.868 -0.061 0.000 1.084 339 T HN 0.151 8.372 8.240 -0.033 0.000 0.483 340 S N 2.947 118.634 115.700 -0.022 0.000 2.713 340 S HA 0.260 nan 4.470 nan 0.000 0.283 340 S C -0.476 174.111 174.600 -0.022 0.000 1.161 340 S CA -1.716 56.474 58.200 -0.017 0.000 0.999 340 S CB 2.242 65.435 63.200 -0.012 0.000 1.039 340 S HN 0.300 8.599 8.310 -0.019 0.000 0.548 341 E N 0.496 120.684 120.200 -0.021 0.000 2.366 341 E HA 0.178 nan 4.350 nan 0.000 0.266 341 E C -1.450 175.131 176.600 -0.031 0.000 1.015 341 E CA -2.044 54.335 56.400 -0.034 0.000 0.906 341 E CB -1.002 28.685 29.700 -0.022 0.000 0.979 341 E HN 0.315 8.667 8.360 -0.013 0.000 0.443 342 P HA -0.038 nan 4.420 nan 0.000 0.271 342 P C -1.117 176.206 177.300 0.037 0.000 1.233 342 P CA -0.074 62.995 63.100 -0.051 0.000 0.789 342 P CB 0.746 32.255 31.700 -0.318 0.000 0.951 343 K N -0.501 119.993 120.400 0.157 0.000 2.397 343 K HA 0.574 nan 4.320 nan 0.000 0.253 343 K C -2.345 174.450 176.600 0.326 0.000 0.932 343 K CA -3.453 52.951 56.287 0.196 0.000 0.795 343 K CB 1.514 34.073 32.500 0.099 0.000 1.159 343 K HN 0.554 8.788 8.250 0.147 0.105 0.424 344 P HA 0.175 nan 4.420 nan 0.000 0.271 344 P C -1.587 175.741 177.300 0.047 0.000 1.216 344 P CA 0.148 63.261 63.100 0.021 0.000 0.771 344 P CB 0.141 31.837 31.700 -0.007 0.000 0.864 345 F N 5.350 125.178 119.950 -0.203 0.000 2.547 345 F HA 0.254 nan 4.527 nan 0.000 0.316 345 F C -2.566 173.118 175.800 -0.194 0.000 1.121 345 F CA -1.225 56.681 58.000 -0.157 0.000 0.911 345 F CB 4.292 43.217 39.000 -0.126 0.000 1.179 345 F HN 0.272 8.498 8.300 -0.124 0.000 0.443 346 L N 6.445 127.210 121.223 -0.764 0.000 2.287 346 L HA 0.556 nan 4.340 nan 0.000 0.287 346 L C -2.242 174.248 176.870 -0.633 0.000 1.022 346 L CA -1.383 53.149 54.840 -0.513 0.000 0.814 346 L CB 2.303 44.162 42.059 -0.333 0.000 1.217 346 L HN 0.927 8.407 8.230 -1.059 0.115 0.420 347 Y N 5.826 125.905 120.300 -0.367 0.000 2.341 347 Y HA 0.261 nan 4.550 nan 0.000 0.340 347 Y C -1.014 174.713 175.900 -0.288 0.000 0.997 347 Y CA -0.960 56.923 58.100 -0.362 0.000 1.149 347 Y CB 1.000 39.171 38.460 -0.481 0.000 1.171 347 Y HN 0.953 9.037 8.280 -0.152 0.105 0.494 348 Y N 2.232 122.531 120.300 -0.001 0.000 2.420 348 Y HA 0.552 nan 4.550 nan 0.000 0.334 348 Y C -2.747 173.155 175.900 0.004 0.000 1.094 348 Y CA -3.898 54.181 58.100 -0.034 0.000 1.126 348 Y CB -0.205 38.218 38.460 -0.061 0.000 1.217 348 Y HN 0.849 8.638 8.280 -0.637 0.108 0.462 349 P HA -0.107 nan 4.420 nan 0.000 0.265 349 P C -1.626 175.778 177.300 0.174 0.000 1.193 349 P CA 0.088 63.256 63.100 0.113 0.000 0.765 349 P CB 0.237 31.984 31.700 0.078 0.000 0.823 350 E N 0.000 120.263 120.200 0.105 0.000 2.725 350 E HA 0.000 nan 4.350 nan 0.000 0.291 350 E CA 0.000 56.467 56.400 0.112 0.000 0.976 350 E CB 0.000 29.737 29.700 0.062 0.000 0.812 350 E HN 0.000 8.397 8.360 0.062 0.000 0.440