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 1oey_1_L DATA FIRST_RESID 237 DATA SEQUENCE TNWLRVYYYE DTISTIKDIA VEEDLSSTPL LKDLLELTRR EFQREDIALN DATA SEQUENCE YRDAEGDLVR LLSDEDVALX VRQARGXXXX XRLFPWKLHI TQKDNYRVYN DATA SEQUENCE TXP 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 237 T HA 0.000 nan 4.350 nan 0.000 0.228 237 T C 0.000 174.502 174.700 -0.329 0.000 1.109 237 T CA 0.000 61.945 62.100 -0.258 0.000 1.349 237 T CB 0.000 68.653 68.868 -0.359 0.000 0.612 238 N N 0.694 119.175 118.700 -0.365 0.000 2.502 238 N HA 0.659 5.399 4.740 -0.000 0.000 0.280 238 N C -1.196 174.043 175.510 -0.452 0.000 1.223 238 N CA -0.556 52.306 53.050 -0.313 0.000 0.966 238 N CB 1.306 39.607 38.487 -0.310 0.000 1.203 238 N HN 0.528 nan 8.380 nan 0.000 0.565 239 W N 0.545 121.850 121.300 0.008 0.000 2.839 239 W HA 0.473 5.132 4.660 -0.000 0.000 0.334 239 W C -0.739 175.863 176.519 0.137 0.000 1.064 239 W CA -0.668 56.708 57.345 0.051 0.000 1.236 239 W CB 1.053 30.503 29.460 -0.017 0.000 1.405 239 W HN 0.174 nan 8.180 nan 0.000 0.478 240 L N 4.061 125.457 121.223 0.288 0.000 2.298 240 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 240 L C 0.011 176.919 176.870 0.064 0.000 1.013 240 L CA -0.967 53.916 54.840 0.073 0.000 0.824 240 L CB 0.909 42.864 42.059 -0.175 0.000 1.221 240 L HN 0.474 nan 8.230 nan 0.000 0.418 241 R N 4.126 124.634 120.500 0.014 0.000 2.298 241 R HA 0.643 4.983 4.340 -0.000 0.000 0.310 241 R C -1.504 174.744 176.300 -0.086 0.000 1.068 241 R CA -0.367 55.698 56.100 -0.058 0.000 0.957 241 R CB 0.786 31.029 30.300 -0.095 0.000 1.003 241 R HN 0.599 nan 8.270 nan 0.000 0.454 242 V N 5.594 125.429 119.914 -0.132 0.000 2.604 242 V HA 0.343 4.463 4.120 -0.000 0.000 0.305 242 V C -1.147 174.775 176.094 -0.287 0.000 1.043 242 V CA -0.786 61.469 62.300 -0.075 0.000 0.888 242 V CB 1.655 33.549 31.823 0.118 0.000 0.995 242 V HN 0.663 nan 8.190 nan 0.000 0.429 243 Y N 3.627 123.854 120.300 -0.122 0.000 2.342 243 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 243 Y C -0.574 175.296 175.900 -0.050 0.000 0.965 243 Y CA -0.520 57.457 58.100 -0.205 0.000 1.159 243 Y CB 1.347 39.524 38.460 -0.472 0.000 1.157 243 Y HN 0.633 nan 8.280 nan 0.000 0.486 244 Y N 4.741 124.951 120.300 -0.151 0.000 2.334 244 Y HA 0.436 4.986 4.550 -0.000 0.000 0.336 244 Y C -1.596 174.239 175.900 -0.109 0.000 0.960 244 Y CA -2.010 55.997 58.100 -0.155 0.000 1.164 244 Y CB 0.180 38.470 38.460 -0.285 0.000 1.155 244 Y HN 0.535 nan 8.280 nan 0.000 0.478 245 Y N 4.021 124.178 120.300 -0.239 0.000 2.342 245 Y HA 0.352 4.902 4.550 -0.000 0.000 0.334 245 Y C 0.206 175.874 175.900 -0.387 0.000 1.067 245 Y CA -0.674 57.278 58.100 -0.246 0.000 1.128 245 Y CB 1.393 39.773 38.460 -0.133 0.000 1.200 245 Y HN 0.531 nan 8.280 nan 0.000 0.464 246 E N 3.590 123.690 120.200 -0.167 0.000 2.141 246 E HA 0.181 4.530 4.350 -0.000 0.000 0.259 246 E C -0.676 175.889 176.600 -0.059 0.000 0.883 246 E CA -0.256 56.050 56.400 -0.156 0.000 0.744 246 E CB 0.697 30.287 29.700 -0.183 0.000 1.150 246 E HN 0.830 nan 8.360 nan 0.000 0.420 247 D N 1.752 122.125 120.400 -0.045 0.000 3.845 247 D HA -0.288 4.352 4.640 -0.000 0.000 0.144 247 D C 0.781 177.098 176.300 0.028 0.000 0.889 247 D CA 3.121 57.106 54.000 -0.024 0.000 1.096 247 D CB -0.870 39.915 40.800 -0.025 0.000 0.515 247 D HN 0.567 nan 8.370 nan 0.000 0.525 248 T N -1.161 113.416 114.554 0.038 0.000 3.069 248 T HA 0.444 4.794 4.350 -0.000 0.000 0.252 248 T C 1.021 175.791 174.700 0.116 0.000 1.053 248 T CA -0.134 62.020 62.100 0.090 0.000 0.964 248 T CB -0.174 68.714 68.868 0.034 0.000 1.005 248 T HN 0.365 nan 8.240 nan 0.000 0.532 249 I N 2.596 123.187 120.570 0.035 0.000 2.441 249 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 249 I C 0.052 176.039 176.117 -0.217 0.000 0.994 249 I CA -0.951 60.307 61.300 -0.069 0.000 1.144 249 I CB 2.128 40.094 38.000 -0.058 0.000 1.314 249 I HN 0.234 nan 8.210 nan 0.000 0.445 250 S N 2.958 118.432 115.700 -0.376 0.000 2.621 250 S HA 0.785 5.255 4.470 -0.000 0.000 0.302 250 S C -0.308 174.174 174.600 -0.197 0.000 1.093 250 S CA -0.606 57.296 58.200 -0.498 0.000 1.017 250 S CB 1.915 64.517 63.200 -0.997 0.000 1.077 250 S HN 0.668 nan 8.310 nan 0.000 0.517 251 T N -0.621 113.863 114.554 -0.116 0.000 2.940 251 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 251 T C -0.258 174.433 174.700 -0.015 0.000 1.033 251 T CA -0.951 61.139 62.100 -0.018 0.000 1.033 251 T CB 0.581 69.476 68.868 0.045 0.000 1.079 251 T HN 0.663 nan 8.240 nan 0.000 0.496 252 I N 1.102 121.640 120.570 -0.053 0.000 2.377 252 I HA 0.574 4.744 4.170 -0.000 0.000 0.293 252 I C -0.096 175.974 176.117 -0.079 0.000 0.987 252 I CA -0.934 60.254 61.300 -0.186 0.000 1.185 252 I CB 1.843 39.696 38.000 -0.245 0.000 1.341 252 I HN 0.603 nan 8.210 nan 0.000 0.455 253 K N 4.101 124.467 120.400 -0.057 0.000 2.482 253 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 253 K C -1.564 175.039 176.600 0.005 0.000 0.936 253 K CA -0.663 55.634 56.287 0.016 0.000 0.791 253 K CB 1.737 34.322 32.500 0.141 0.000 1.213 253 K HN 0.436 nan 8.250 nan 0.000 0.428 254 D N 4.351 124.749 120.400 -0.002 0.000 2.313 254 D HA 0.198 4.838 4.640 -0.000 0.000 0.239 254 D C -0.075 176.396 176.300 0.285 0.000 1.142 254 D CA -0.164 53.890 54.000 0.091 0.000 0.847 254 D CB 0.703 41.468 40.800 -0.059 0.000 1.082 254 D HN 0.318 nan 8.370 nan 0.000 0.480 255 I N 1.704 122.437 120.570 0.271 0.000 2.353 255 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 255 I C 0.826 177.022 176.117 0.132 0.000 0.992 255 I CA -1.225 60.184 61.300 0.182 0.000 1.268 255 I CB 0.567 38.602 38.000 0.058 0.000 1.387 255 I HN 0.237 nan 8.210 nan 0.000 0.478 256 A N 6.915 129.652 122.820 -0.138 0.000 2.454 256 A HA 0.475 4.795 4.320 -0.000 0.000 0.260 256 A C -0.151 177.224 177.584 -0.348 0.000 1.106 256 A CA -0.114 51.504 52.037 -0.698 0.000 0.780 256 A CB 0.185 18.752 19.000 -0.723 0.000 1.044 256 A HN 0.503 nan 8.150 nan 0.000 0.498 257 V N 3.640 123.363 119.914 -0.318 0.000 2.525 257 V HA 0.242 4.362 4.120 -0.000 0.000 0.299 257 V C 0.414 176.448 176.094 -0.099 0.000 1.034 257 V CA -0.512 61.722 62.300 -0.111 0.000 0.863 257 V CB 1.697 33.544 31.823 0.040 0.000 0.999 257 V HN 1.020 nan 8.190 nan 0.000 0.423 258 E N 1.550 121.704 120.200 -0.077 0.000 2.358 258 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 258 E C 0.477 177.075 176.600 -0.004 0.000 1.010 258 E CA 0.267 56.627 56.400 -0.068 0.000 0.856 258 E CB 0.297 29.961 29.700 -0.060 0.000 0.795 258 E HN 0.698 nan 8.360 nan 0.000 0.504 259 E N 1.395 121.637 120.200 0.070 0.000 2.398 259 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 259 E C -0.388 176.310 176.600 0.163 0.000 1.046 259 E CA -0.029 56.448 56.400 0.129 0.000 0.908 259 E CB 0.329 30.138 29.700 0.182 0.000 0.963 259 E HN -0.033 nan 8.360 nan 0.000 0.431 260 D N 0.960 121.429 120.400 0.115 0.000 2.449 260 D HA -0.059 4.581 4.640 -0.000 0.000 0.236 260 D C 0.848 177.193 176.300 0.075 0.000 1.149 260 D CA 0.162 54.196 54.000 0.057 0.000 0.878 260 D CB 0.588 41.419 40.800 0.052 0.000 1.198 260 D HN 0.379 nan 8.370 nan 0.000 0.446 261 L N 2.109 123.242 121.223 -0.152 0.000 2.265 261 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 261 L C 2.235 179.139 176.870 0.058 0.000 1.117 261 L CA 1.014 55.654 54.840 -0.335 0.000 0.782 261 L CB -0.482 41.349 42.059 -0.381 0.000 0.914 261 L HN 0.490 nan 8.230 nan 0.000 0.441 262 S N -1.459 114.300 115.700 0.099 0.000 2.561 262 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 262 S C 1.001 175.726 174.600 0.209 0.000 0.977 262 S CA -0.005 58.280 58.200 0.142 0.000 0.926 262 S CB -0.364 62.883 63.200 0.079 0.000 0.769 262 S HN 0.408 nan 8.310 nan 0.000 0.533 263 S N 0.837 116.710 115.700 0.287 0.000 2.610 263 S HA 0.550 5.020 4.470 -0.000 0.000 0.273 263 S C -0.337 174.406 174.600 0.238 0.000 1.274 263 S CA -0.592 57.746 58.200 0.230 0.000 1.023 263 S CB 1.139 64.460 63.200 0.202 0.000 0.962 263 S HN 0.172 nan 8.310 nan 0.000 0.523 264 T N 4.141 118.755 114.554 0.100 0.000 2.770 264 T HA 0.515 4.864 4.350 -0.000 0.000 0.297 264 T C -2.292 172.393 174.700 -0.024 0.000 0.997 264 T CA -0.895 61.198 62.100 -0.012 0.000 0.949 264 T CB 0.864 69.701 68.868 -0.051 0.000 0.941 264 T HN 0.634 nan 8.240 nan 0.000 0.457 265 P HA 0.366 nan 4.420 nan 0.000 0.276 265 P C -0.429 176.827 177.300 -0.073 0.000 1.244 265 P CA -0.665 62.410 63.100 -0.042 0.000 0.801 265 P CB 0.901 32.583 31.700 -0.030 0.000 1.006 266 L N 1.639 122.840 121.223 -0.038 0.000 2.436 266 L HA 0.083 4.423 4.340 -0.000 0.000 0.265 266 L C 2.109 178.957 176.870 -0.037 0.000 1.168 266 L CA -0.687 54.130 54.840 -0.038 0.000 0.815 266 L CB 0.105 42.154 42.059 -0.018 0.000 1.109 266 L HN 0.297 nan 8.230 nan 0.000 0.462 267 L N 2.188 123.389 121.223 -0.036 0.000 2.043 267 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 267 L C 2.328 179.199 176.870 0.001 0.000 1.075 267 L CA 1.928 56.757 54.840 -0.020 0.000 0.752 267 L CB -0.513 41.539 42.059 -0.012 0.000 0.891 267 L HN 0.593 nan 8.230 nan 0.000 0.432 268 K N 0.094 120.495 120.400 0.002 0.000 2.063 268 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 268 K C 1.797 178.406 176.600 0.015 0.000 1.048 268 K CA 1.737 58.030 56.287 0.010 0.000 0.928 268 K CB -0.534 31.970 32.500 0.007 0.000 0.713 268 K HN 0.493 nan 8.250 nan 0.000 0.442 269 D N -0.086 120.321 120.400 0.011 0.000 2.144 269 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 269 D C 1.904 178.222 176.300 0.030 0.000 0.978 269 D CA 0.831 54.841 54.000 0.017 0.000 0.833 269 D CB -0.052 40.756 40.800 0.014 0.000 0.961 269 D HN 0.185 nan 8.370 nan 0.000 0.470 270 L N 0.376 121.619 121.223 0.034 0.000 2.056 270 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 270 L C 2.601 179.514 176.870 0.070 0.000 1.078 270 L CA 0.635 55.512 54.840 0.062 0.000 0.749 270 L CB -0.339 41.756 42.059 0.060 0.000 0.901 270 L HN 0.011 nan 8.230 nan 0.000 0.433 271 L N -0.485 120.771 121.223 0.054 0.000 2.093 271 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 271 L C 2.641 179.544 176.870 0.055 0.000 1.085 271 L CA 0.931 55.805 54.840 0.058 0.000 0.755 271 L CB -0.393 41.693 42.059 0.044 0.000 0.904 271 L HN 0.246 nan 8.230 nan 0.000 0.435 272 E N 0.787 121.012 120.200 0.041 0.000 2.106 272 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 272 E C 2.106 178.727 176.600 0.036 0.000 0.984 272 E CA 1.129 57.549 56.400 0.033 0.000 0.806 272 E CB -0.289 29.424 29.700 0.021 0.000 0.750 272 E HN 0.416 nan 8.360 nan 0.000 0.458 273 L N -0.113 121.136 121.223 0.043 0.000 2.046 273 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 273 L C 2.051 178.967 176.870 0.078 0.000 1.077 273 L CA 1.988 56.854 54.840 0.043 0.000 0.747 273 L CB -0.574 41.516 42.059 0.051 0.000 0.896 273 L HN 0.145 nan 8.230 nan 0.000 0.432 274 T N -0.389 114.244 114.554 0.130 0.000 2.746 274 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 274 T C 1.956 176.759 174.700 0.171 0.000 1.039 274 T CA 1.509 63.742 62.100 0.223 0.000 1.142 274 T CB -0.266 68.703 68.868 0.168 0.000 0.866 274 T HN 0.350 nan 8.240 nan 0.000 0.444 275 R N 0.946 121.504 120.500 0.096 0.000 2.091 275 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 275 R C 2.610 178.929 176.300 0.032 0.000 1.136 275 R CA 1.402 57.542 56.100 0.067 0.000 0.959 275 R CB -0.173 30.154 30.300 0.046 0.000 0.856 275 R HN 0.271 nan 8.270 nan 0.000 0.437 276 R N 0.004 120.508 120.500 0.007 0.000 2.073 276 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 276 R C 1.550 177.788 176.300 -0.103 0.000 1.120 276 R CA 1.372 57.451 56.100 -0.036 0.000 0.967 276 R CB 0.085 30.364 30.300 -0.035 0.000 0.862 276 R HN 0.213 nan 8.270 nan 0.000 0.436 277 E N -0.725 119.375 120.200 -0.166 0.000 2.190 277 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 277 E C 1.170 177.360 176.600 -0.683 0.000 0.978 277 E CA 0.871 57.001 56.400 -0.450 0.000 0.839 277 E CB 0.210 29.547 29.700 -0.606 0.000 0.787 277 E HN 0.360 nan 8.360 nan 0.000 0.473 278 F N 0.130 120.002 119.950 -0.130 0.000 2.706 278 F HA 0.204 4.731 4.527 -0.000 0.000 0.313 278 F C 0.393 176.141 175.800 -0.087 0.000 1.096 278 F CA -0.218 57.664 58.000 -0.198 0.000 1.219 278 F CB 0.477 39.234 39.000 -0.404 0.000 1.051 278 F HN -0.228 nan 8.300 nan 0.000 0.568 279 Q N 0.966 120.809 119.800 0.072 0.000 2.475 279 Q HA -0.205 4.135 4.340 -0.000 0.000 0.280 279 Q C -0.370 175.684 176.000 0.090 0.000 1.234 279 Q CA 0.548 56.388 55.803 0.061 0.000 0.873 279 Q CB -1.160 27.604 28.738 0.043 0.000 1.256 279 Q HN 0.371 nan 8.270 nan 0.000 0.475 280 R N -0.227 120.341 120.500 0.112 0.000 2.628 280 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 280 R C -0.005 176.348 176.300 0.089 0.000 0.980 280 R CA -0.462 55.704 56.100 0.110 0.000 0.891 280 R CB 1.209 31.599 30.300 0.149 0.000 1.188 280 R HN 0.187 nan 8.270 nan 0.000 0.450 281 E N 0.356 120.598 120.200 0.071 0.000 2.562 281 E HA -0.027 4.323 4.350 -0.000 0.000 0.214 281 E C -0.279 176.353 176.600 0.054 0.000 0.979 281 E CA 0.068 56.504 56.400 0.059 0.000 1.002 281 E CB 0.607 30.334 29.700 0.046 0.000 1.048 281 E HN 0.488 nan 8.360 nan 0.000 0.488 282 D N 1.482 121.915 120.400 0.056 0.000 2.690 282 D HA 0.062 4.702 4.640 -0.000 0.000 0.236 282 D C 0.296 176.622 176.300 0.043 0.000 1.218 282 D CA -0.250 53.777 54.000 0.044 0.000 0.829 282 D CB -0.485 40.338 40.800 0.038 0.000 1.009 282 D HN 0.114 nan 8.370 nan 0.000 0.482 283 I N -3.096 117.507 120.570 0.054 0.000 3.170 283 I HA 0.852 5.022 4.170 -0.000 0.000 0.312 283 I C -0.689 175.462 176.117 0.057 0.000 1.085 283 I CA -2.072 59.263 61.300 0.058 0.000 0.999 283 I CB 1.631 39.681 38.000 0.083 0.000 1.233 283 I HN -0.036 nan 8.210 nan 0.000 0.467 284 A N 3.001 125.859 122.820 0.063 0.000 2.365 284 A HA 0.875 5.195 4.320 -0.000 0.000 0.318 284 A C -0.857 176.784 177.584 0.095 0.000 1.091 284 A CA -0.697 51.388 52.037 0.081 0.000 0.763 284 A CB 0.915 19.979 19.000 0.107 0.000 1.248 284 A HN 0.766 nan 8.150 nan 0.000 0.442 285 L N 2.367 123.654 121.223 0.106 0.000 2.322 285 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 285 L C -0.210 176.752 176.870 0.154 0.000 1.036 285 L CA -0.676 54.244 54.840 0.134 0.000 0.807 285 L CB 1.311 43.444 42.059 0.124 0.000 1.226 285 L HN 0.784 nan 8.230 nan 0.000 0.433 286 N N 1.124 119.940 118.700 0.194 0.000 2.610 286 N HA 0.494 5.234 4.740 -0.000 0.000 0.264 286 N C -1.647 174.016 175.510 0.254 0.000 1.348 286 N CA -0.573 52.575 53.050 0.163 0.000 0.819 286 N CB 2.712 41.231 38.487 0.054 0.000 1.521 286 N HN 0.508 nan 8.380 nan 0.000 0.497 287 Y N -1.811 118.490 120.300 0.003 0.000 2.634 287 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 287 Y C -0.685 175.077 175.900 -0.231 0.000 1.058 287 Y CA -1.194 56.869 58.100 -0.061 0.000 1.081 287 Y CB 1.352 39.847 38.460 0.059 0.000 1.295 287 Y HN 0.236 nan 8.280 nan 0.000 0.487 288 R N 2.151 122.534 120.500 -0.194 0.000 2.294 288 R HA 0.217 4.557 4.340 -0.000 0.000 0.319 288 R C -0.966 175.363 176.300 0.049 0.000 0.984 288 R CA -0.677 55.303 56.100 -0.201 0.000 0.861 288 R CB 0.757 30.938 30.300 -0.199 0.000 1.104 288 R HN 0.927 nan 8.270 nan 0.000 0.451 289 D N 2.455 122.833 120.400 -0.038 0.000 2.451 289 D HA 0.093 4.732 4.640 -0.000 0.000 0.259 289 D C 0.680 177.027 176.300 0.078 0.000 1.201 289 D CA -0.453 53.603 54.000 0.094 0.000 1.028 289 D CB 0.666 41.483 40.800 0.027 0.000 1.095 289 D HN 0.397 nan 8.370 nan 0.000 0.539 290 A N -0.550 122.323 122.820 0.088 0.000 2.121 290 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 290 A C 1.790 179.399 177.584 0.042 0.000 1.154 290 A CA 1.038 53.116 52.037 0.069 0.000 0.679 290 A CB -0.726 18.314 19.000 0.067 0.000 0.795 290 A HN 0.670 nan 8.150 nan 0.000 0.458 291 E N -1.664 118.552 120.200 0.027 0.000 2.478 291 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 291 E C 1.135 177.736 176.600 0.003 0.000 1.045 291 E CA 0.290 56.698 56.400 0.013 0.000 0.868 291 E CB -0.041 29.662 29.700 0.005 0.000 0.885 291 E HN 0.713 nan 8.360 nan 0.000 0.505 292 G N 2.034 110.833 108.800 -0.001 0.000 2.141 292 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.242 292 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.242 292 G C -0.333 174.539 174.900 -0.046 0.000 0.982 292 G CA 0.095 45.185 45.100 -0.016 0.000 0.662 292 G HN 0.181 nan 8.290 nan 0.000 0.527 293 D N 0.040 120.405 120.400 -0.058 0.000 2.304 293 D HA 0.464 5.104 4.640 -0.000 0.000 0.250 293 D C 0.583 176.799 176.300 -0.141 0.000 1.107 293 D CA -0.401 53.554 54.000 -0.074 0.000 0.885 293 D CB 1.603 42.369 40.800 -0.056 0.000 1.192 293 D HN 0.178 nan 8.370 nan 0.000 0.436 294 L N 2.721 123.866 121.223 -0.131 0.000 2.367 294 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 294 L C -0.794 176.033 176.870 -0.072 0.000 1.129 294 L CA 0.007 54.734 54.840 -0.188 0.000 0.839 294 L CB 0.999 42.895 42.059 -0.272 0.000 1.133 294 L HN 0.103 nan 8.230 nan 0.000 0.453 295 V N 5.718 125.466 119.914 -0.275 0.000 2.531 295 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 295 V C -0.017 175.976 176.094 -0.169 0.000 1.034 295 V CA -0.849 61.261 62.300 -0.317 0.000 0.865 295 V CB 1.610 32.979 31.823 -0.757 0.000 0.995 295 V HN 0.744 nan 8.190 nan 0.000 0.424 296 R N 4.262 124.730 120.500 -0.053 0.000 2.340 296 R HA 0.521 4.861 4.340 -0.000 0.000 0.300 296 R C -0.904 175.418 176.300 0.038 0.000 1.069 296 R CA -0.555 55.562 56.100 0.029 0.000 0.984 296 R CB 0.641 30.918 30.300 -0.038 0.000 1.003 296 R HN 0.696 nan 8.270 nan 0.000 0.459 297 L N 6.722 128.004 121.223 0.098 0.000 2.313 297 L HA 0.146 4.486 4.340 -0.000 0.000 0.282 297 L C 0.769 177.669 176.870 0.051 0.000 1.092 297 L CA -0.101 54.798 54.840 0.099 0.000 0.831 297 L CB 0.973 43.098 42.059 0.110 0.000 1.159 297 L HN 0.728 nan 8.230 nan 0.000 0.442 298 L N 2.056 123.297 121.223 0.030 0.000 2.701 298 L HA 0.211 4.550 4.340 -0.000 0.000 0.238 298 L C 0.627 177.502 176.870 0.007 0.000 1.106 298 L CA 0.133 54.981 54.840 0.014 0.000 0.898 298 L CB 0.447 42.506 42.059 0.000 0.000 1.188 298 L HN 0.752 nan 8.230 nan 0.000 0.508 299 S N -3.142 112.560 115.700 0.003 0.000 2.615 299 S HA 0.273 4.742 4.470 -0.000 0.000 0.269 299 S C -0.195 174.391 174.600 -0.024 0.000 1.161 299 S CA -0.746 57.448 58.200 -0.009 0.000 0.817 299 S CB 1.563 64.757 63.200 -0.010 0.000 1.131 299 S HN -0.093 nan 8.310 nan 0.000 0.467 300 D N 0.998 121.380 120.400 -0.030 0.000 2.182 300 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 300 D C 1.553 177.817 176.300 -0.061 0.000 0.986 300 D CA 1.705 55.677 54.000 -0.048 0.000 0.847 300 D CB -0.159 40.618 40.800 -0.038 0.000 0.942 300 D HN 0.806 nan 8.370 nan 0.000 0.467 301 E N 0.504 120.678 120.200 -0.044 0.000 2.072 301 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 301 E C 1.156 177.724 176.600 -0.053 0.000 0.985 301 E CA 1.028 57.401 56.400 -0.045 0.000 0.801 301 E CB 0.197 29.880 29.700 -0.028 0.000 0.750 301 E HN 0.055 nan 8.360 nan 0.000 0.452 302 D N 0.139 120.518 120.400 -0.035 0.000 2.123 302 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 302 D C 2.028 178.272 176.300 -0.094 0.000 0.992 302 D CA 1.164 55.155 54.000 -0.014 0.000 0.833 302 D CB -0.256 40.568 40.800 0.038 0.000 0.954 302 D HN 0.109 nan 8.370 nan 0.000 0.455 303 V N 1.198 121.033 119.914 -0.132 0.000 2.343 303 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 303 V C 2.482 178.383 176.094 -0.321 0.000 1.051 303 V CA 1.797 63.943 62.300 -0.257 0.000 1.036 303 V CB -0.863 30.820 31.823 -0.233 0.000 0.654 303 V HN 0.210 nan 8.190 nan 0.000 0.451 304 A N -0.409 122.284 122.820 -0.210 0.000 1.902 304 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 304 A C 1.409 178.881 177.584 -0.186 0.000 1.181 304 A CA 1.159 53.087 52.037 -0.181 0.000 0.623 304 A CB -0.400 18.536 19.000 -0.107 0.000 0.818 304 A HN 0.410 nan 8.150 nan 0.000 0.443 308 R N 0.549 120.990 120.500 -0.097 0.000 2.103 308 R HA -0.209 4.130 4.340 -0.000 0.000 0.242 308 R C 2.108 178.404 176.300 -0.005 0.000 1.142 308 R CA 2.139 58.219 56.100 -0.033 0.000 0.960 308 R CB -0.148 30.126 30.300 -0.043 0.000 0.858 308 R HN 0.535 nan 8.270 nan 0.000 0.439 309 Q N 0.210 119.991 119.800 -0.032 0.000 2.472 309 Q HA 0.067 4.407 4.340 -0.000 0.000 0.208 309 Q C -0.324 175.711 176.000 0.059 0.000 0.958 309 Q CA 0.116 55.925 55.803 0.011 0.000 0.932 309 Q CB 0.389 29.128 28.738 0.002 0.000 1.007 309 Q HN 0.214 nan 8.270 nan 0.000 0.508 310 A N 1.076 123.946 122.820 0.083 0.000 2.351 310 A HA 0.432 4.752 4.320 -0.000 0.000 0.257 310 A C -0.273 177.400 177.584 0.148 0.000 1.087 310 A CA -0.074 52.063 52.037 0.167 0.000 0.798 310 A CB 0.539 19.719 19.000 0.301 0.000 1.033 310 A HN 0.278 nan 8.150 nan 0.000 0.488 311 R N 0.580 121.168 120.500 0.147 0.000 2.533 311 R HA 0.439 4.779 4.340 -0.000 0.000 0.288 311 R C 0.154 176.518 176.300 0.106 0.000 1.039 311 R CA -0.149 56.018 56.100 0.111 0.000 0.909 311 R CB 2.121 32.475 30.300 0.090 0.000 1.195 311 R HN 0.994 nan 8.270 nan 0.000 0.438 319 L N 1.340 122.534 121.223 -0.049 0.000 2.322 319 L HA 0.560 4.899 4.340 -0.000 0.000 0.281 319 L C -0.203 176.563 176.870 -0.174 0.000 1.014 319 L CA -0.948 53.873 54.840 -0.031 0.000 0.815 319 L CB 1.264 43.325 42.059 0.002 0.000 1.247 319 L HN 0.070 nan 8.230 nan 0.000 0.421 320 F N 5.102 124.933 119.950 -0.198 0.000 2.607 320 F HA 0.066 4.593 4.527 -0.000 0.000 0.374 320 F C -1.037 174.580 175.800 -0.304 0.000 1.104 320 F CA -0.753 57.006 58.000 -0.402 0.000 1.296 320 F CB 0.257 38.695 39.000 -0.937 0.000 1.085 320 F HN 0.416 nan 8.300 nan 0.000 0.584 321 P HA -0.114 nan 4.420 nan 0.000 0.222 321 P C -0.180 177.233 177.300 0.190 0.000 1.153 321 P CA 0.906 64.063 63.100 0.094 0.000 0.798 321 P CB 0.018 31.809 31.700 0.151 0.000 0.796 322 W N 1.630 123.050 121.300 0.201 0.000 2.316 322 W HA 0.492 5.152 4.660 -0.000 0.000 0.321 322 W C -0.276 176.374 176.519 0.218 0.000 1.203 322 W CA -0.758 56.689 57.345 0.171 0.000 1.214 322 W CB 0.350 29.864 29.460 0.089 0.000 1.169 322 W HN -0.256 nan 8.180 nan 0.000 0.561 323 K N 3.499 124.188 120.400 0.482 0.000 2.207 323 K HA 0.535 4.855 4.320 -0.000 0.000 0.255 323 K C -1.036 175.941 176.600 0.627 0.000 0.941 323 K CA -1.401 55.148 56.287 0.437 0.000 0.825 323 K CB 2.422 35.205 32.500 0.470 0.000 1.119 323 K HN 0.456 nan 8.250 nan 0.000 0.430 324 L N 3.042 124.562 121.223 0.495 0.000 2.292 324 L HA 0.254 4.593 4.340 -0.000 0.000 0.284 324 L C -0.378 176.773 176.870 0.470 0.000 1.065 324 L CA 0.024 55.170 54.840 0.510 0.000 0.806 324 L CB 0.358 42.644 42.059 0.377 0.000 1.175 324 L HN 0.491 nan 8.230 nan 0.000 0.431 325 H N 6.479 125.750 119.070 0.335 0.000 2.551 325 H HA 0.405 4.961 4.556 -0.000 0.000 0.321 325 H C -0.715 174.743 175.328 0.216 0.000 1.028 325 H CA -0.650 55.612 56.048 0.356 0.000 1.215 325 H CB 1.346 31.285 29.762 0.296 0.000 1.414 325 H HN 0.468 nan 8.280 nan 0.000 0.480 326 I N 3.767 124.531 120.570 0.324 0.000 2.321 326 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 326 I C 0.350 176.592 176.117 0.208 0.000 0.998 326 I CA -0.398 61.019 61.300 0.195 0.000 1.227 326 I CB 1.428 39.456 38.000 0.046 0.000 1.368 326 I HN 0.530 nan 8.210 nan 0.000 0.466 327 T N 1.639 116.236 114.554 0.073 0.000 2.900 327 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 327 T C -0.567 174.127 174.700 -0.009 0.000 1.044 327 T CA -0.988 61.096 62.100 -0.026 0.000 0.995 327 T CB 1.841 70.582 68.868 -0.212 0.000 1.072 327 T HN 0.499 nan 8.240 nan 0.000 0.473 328 Q N 2.282 122.057 119.800 -0.041 0.000 2.330 328 Q HA 0.172 4.511 4.340 -0.000 0.000 0.279 328 Q C 1.372 177.321 176.000 -0.085 0.000 1.024 328 Q CA 0.206 55.983 55.803 -0.044 0.000 0.900 328 Q CB 0.920 29.621 28.738 -0.062 0.000 1.221 328 Q HN 0.878 nan 8.270 nan 0.000 0.396 329 K N 2.438 122.804 120.400 -0.058 0.000 2.209 329 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 329 K C -0.123 176.360 176.600 -0.195 0.000 1.048 329 K CA 1.689 57.941 56.287 -0.057 0.000 0.940 329 K CB 0.151 32.648 32.500 -0.004 0.000 0.729 329 K HN 0.612 nan 8.250 nan 0.000 0.451 330 D N 0.937 121.167 120.400 -0.282 0.000 2.368 330 D HA -0.015 4.625 4.640 -0.000 0.000 0.218 330 D C -0.485 175.363 176.300 -0.754 0.000 1.112 330 D CA 0.055 53.721 54.000 -0.557 0.000 0.834 330 D CB 0.001 40.667 40.800 -0.223 0.000 0.953 330 D HN 0.202 nan 8.370 nan 0.000 0.505 331 N N 0.918 119.308 118.700 -0.517 0.000 2.439 331 N HA -0.050 4.690 4.740 -0.000 0.000 0.243 331 N C -0.065 175.255 175.510 -0.317 0.000 1.088 331 N CA -0.095 52.744 53.050 -0.353 0.000 0.940 331 N CB 0.071 38.432 38.487 -0.209 0.000 1.180 331 N HN -0.086 nan 8.380 nan 0.000 0.505 332 Y N 2.033 122.370 120.300 0.062 0.000 2.478 332 Y HA 0.263 4.813 4.550 -0.000 0.000 0.261 332 Y C 1.773 177.721 175.900 0.079 0.000 1.127 332 Y CA -0.026 58.173 58.100 0.165 0.000 1.288 332 Y CB 0.166 38.702 38.460 0.128 0.000 1.084 332 Y HN 0.462 nan 8.280 nan 0.000 0.530 333 R N 0.107 120.658 120.500 0.085 0.000 2.193 333 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 333 R C 1.863 178.128 176.300 -0.058 0.000 1.110 333 R CA 1.610 57.725 56.100 0.025 0.000 0.988 333 R CB -0.598 29.700 30.300 -0.003 0.000 0.871 333 R HN 0.372 nan 8.270 nan 0.000 0.458 334 V N -2.532 117.251 119.914 -0.219 0.000 3.217 334 V HA -0.021 4.099 4.120 -0.000 0.000 0.264 334 V C 0.448 176.298 176.094 -0.407 0.000 1.135 334 V CA 0.470 62.547 62.300 -0.373 0.000 1.142 334 V CB -0.777 30.663 31.823 -0.637 0.000 0.754 334 V HN -0.032 nan 8.190 nan 0.000 0.484 335 Y N 1.375 121.643 120.300 -0.053 0.000 2.304 335 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 335 Y C 0.918 176.793 175.900 -0.043 0.000 1.123 335 Y CA -1.035 57.031 58.100 -0.057 0.000 1.218 335 Y CB 0.301 38.742 38.460 -0.031 0.000 1.207 335 Y HN 0.039 nan 8.280 nan 0.000 0.495 336 N N 2.387 121.142 118.700 0.092 0.000 3.254 336 N HA 0.019 4.759 4.740 -0.000 0.000 0.308 336 N C -0.489 175.041 175.510 0.033 0.000 1.281 336 N CA -0.183 52.890 53.050 0.039 0.000 1.212 336 N CB -0.319 38.173 38.487 0.009 0.000 1.478 336 N HN 0.766 nan 8.380 nan 0.000 0.548 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.096 63.100 -0.008 0.000 0.800 339 P CB 0.000 31.694 31.700 -0.010 0.000 0.726