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 1nw9_1_A DATA FIRST_RESID 256 DATA SEQUENCE LPRNPSMADY EARIFTFGTW IYSVNKEQLA RAGFYALGEG DKVKCFHCGG DATA SEQUENCE GLTDWKPSED PWEQHAKWYP GCKYLLEQKG QEYINNIHLT H 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 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.703 176.870 -0.278 0.000 1.165 256 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 256 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 257 P HA 0.236 nan 4.420 nan 0.000 0.271 257 P C -0.104 177.060 177.300 -0.226 0.000 1.218 257 P CA -0.374 62.315 63.100 -0.684 0.000 0.780 257 P CB 1.107 32.562 31.700 -0.408 0.000 0.901 258 R N 0.894 121.304 120.500 -0.149 0.000 2.235 258 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 258 R C 0.705 177.009 176.300 0.007 0.000 1.059 258 R CA 0.654 56.730 56.100 -0.040 0.000 0.997 258 R CB -0.054 30.239 30.300 -0.011 0.000 0.884 258 R HN 0.448 nan 8.270 nan 0.000 0.462 259 N N -0.012 118.715 118.700 0.045 0.000 2.750 259 N HA 0.154 4.893 4.740 -0.000 0.000 0.253 259 N C -2.403 173.157 175.510 0.083 0.000 1.408 259 N CA -1.910 51.180 53.050 0.067 0.000 0.780 259 N CB 1.443 39.998 38.487 0.113 0.000 1.191 259 N HN -0.218 nan 8.380 nan 0.000 0.511 260 P HA -0.139 nan 4.420 nan 0.000 0.218 260 P C 1.299 178.571 177.300 -0.046 0.000 1.146 260 P CA 1.258 64.367 63.100 0.014 0.000 0.813 260 P CB 0.270 31.965 31.700 -0.008 0.000 0.778 261 S N -2.325 113.330 115.700 -0.075 0.000 2.481 261 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 261 S C 1.462 175.951 174.600 -0.185 0.000 0.996 261 S CA 0.858 58.984 58.200 -0.123 0.000 0.942 261 S CB -0.747 62.378 63.200 -0.125 0.000 0.768 261 S HN -0.015 nan 8.310 nan 0.000 0.520 262 M N 0.817 120.297 119.600 -0.201 0.000 2.484 262 M HA 0.461 4.941 4.480 -0.000 0.000 0.307 262 M C 1.663 177.634 176.300 -0.548 0.000 1.149 262 M CA 0.009 55.140 55.300 -0.282 0.000 0.972 262 M CB -0.402 32.014 32.600 -0.306 0.000 1.400 262 M HN 0.476 nan 8.290 nan 0.000 0.508 263 A N 0.059 122.537 122.820 -0.570 0.000 2.067 263 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 263 A C 0.939 178.071 177.584 -0.754 0.000 1.158 263 A CA 0.973 52.408 52.037 -1.003 0.000 0.661 263 A CB -0.228 18.578 19.000 -0.323 0.000 0.801 263 A HN 0.448 nan 8.150 nan 0.000 0.452 264 D N -1.958 118.192 120.400 -0.417 0.000 2.193 264 D HA 0.198 4.838 4.640 -0.000 0.000 0.244 264 D C 0.634 176.841 176.300 -0.156 0.000 1.064 264 D CA -0.631 53.239 54.000 -0.216 0.000 0.845 264 D CB 0.806 41.532 40.800 -0.123 0.000 1.148 264 D HN 0.263 nan 8.370 nan 0.000 0.464 265 Y N 4.444 124.656 120.300 -0.147 0.000 2.102 265 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 265 Y C 1.765 177.648 175.900 -0.030 0.000 1.178 265 Y CA 1.904 59.962 58.100 -0.070 0.000 1.146 265 Y CB 0.243 38.691 38.460 -0.019 0.000 0.968 265 Y HN 0.459 nan 8.280 nan 0.000 0.504 266 E N 0.322 120.492 120.200 -0.050 0.000 2.118 266 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 266 E C 2.416 178.935 176.600 -0.136 0.000 0.992 266 E CA 1.226 57.567 56.400 -0.098 0.000 0.804 266 E CB -0.742 28.960 29.700 0.003 0.000 0.741 266 E HN 0.625 nan 8.360 nan 0.000 0.458 267 A N 1.248 123.984 122.820 -0.141 0.000 1.930 267 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 267 A C 2.171 179.720 177.584 -0.059 0.000 1.175 267 A CA 1.125 53.088 52.037 -0.122 0.000 0.627 267 A CB -0.285 18.616 19.000 -0.167 0.000 0.815 267 A HN 0.102 nan 8.150 nan 0.000 0.443 268 R N -1.110 119.321 120.500 -0.116 0.000 2.062 268 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 268 R C 2.006 178.369 176.300 0.104 0.000 1.128 268 R CA 1.393 57.494 56.100 0.002 0.000 0.960 268 R CB -0.578 29.734 30.300 0.020 0.000 0.855 268 R HN 0.503 nan 8.270 nan 0.000 0.432 269 I N 0.858 121.332 120.570 -0.160 0.000 2.454 269 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 269 I C 1.846 178.052 176.117 0.149 0.000 1.156 269 I CA 0.985 62.234 61.300 -0.085 0.000 1.433 269 I CB -0.311 37.418 38.000 -0.452 0.000 1.082 269 I HN 0.014 nan 8.210 nan 0.000 0.432 270 F N 1.448 121.371 119.950 -0.045 0.000 2.126 270 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 270 F C 2.695 178.500 175.800 0.008 0.000 1.096 270 F CA 2.154 60.142 58.000 -0.019 0.000 1.255 270 F CB -1.038 37.927 39.000 -0.057 0.000 0.997 270 F HN 0.296 nan 8.300 nan 0.000 0.479 271 T N -2.528 112.020 114.554 -0.011 0.000 3.098 271 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 271 T C 1.283 175.814 174.700 -0.282 0.000 1.145 271 T CA 0.833 62.815 62.100 -0.198 0.000 1.092 271 T CB -1.186 67.564 68.868 -0.198 0.000 0.908 271 T HN 0.215 nan 8.240 nan 0.000 0.526 272 F N 1.654 121.529 119.950 -0.126 0.000 2.660 272 F HA 0.496 5.022 4.527 -0.000 0.000 0.297 272 F C 2.167 177.970 175.800 0.006 0.000 1.132 272 F CA -0.954 57.007 58.000 -0.066 0.000 1.372 272 F CB -0.612 38.215 39.000 -0.288 0.000 1.003 272 F HN 0.225 nan 8.300 nan 0.000 0.524 273 G N 0.420 109.223 108.800 0.006 0.000 2.875 273 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.227 273 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.227 273 G C 0.766 175.713 174.900 0.078 0.000 1.259 273 G CA 1.184 46.255 45.100 -0.048 0.000 0.780 273 G HN 0.275 nan 8.290 nan 0.000 0.685 274 T N 1.062 115.667 114.554 0.085 0.000 3.151 274 T HA 0.273 4.623 4.350 -0.000 0.000 0.332 274 T C -0.764 174.052 174.700 0.194 0.000 1.245 274 T CA -0.314 61.844 62.100 0.096 0.000 1.019 274 T CB 0.228 69.109 68.868 0.022 0.000 1.109 274 T HN 0.344 nan 8.240 nan 0.000 0.621 275 W N 5.632 126.961 121.300 0.049 0.000 2.291 275 W HA 0.324 4.984 4.660 -0.000 0.000 0.312 275 W C -0.100 176.414 176.519 -0.007 0.000 1.061 275 W CA -1.190 56.222 57.345 0.112 0.000 1.296 275 W CB 0.583 30.174 29.460 0.219 0.000 1.223 275 W HN 0.590 nan 8.180 nan 0.000 0.421 276 I N 3.147 123.377 120.570 -0.567 0.000 3.928 276 I HA 0.242 4.412 4.170 -0.000 0.000 0.335 276 I C -0.575 175.073 176.117 -0.782 0.000 1.325 276 I CA -0.191 60.749 61.300 -0.601 0.000 1.107 276 I CB -1.058 36.587 38.000 -0.591 0.000 1.014 276 I HN 0.125 nan 8.210 nan 0.000 0.400 277 Y N 1.053 120.949 120.300 -0.674 0.000 2.326 277 Y HA 0.409 4.959 4.550 -0.000 0.000 0.324 277 Y C 2.136 178.008 175.900 -0.047 0.000 1.291 277 Y CA 0.056 57.927 58.100 -0.383 0.000 1.348 277 Y CB 0.870 39.022 38.460 -0.514 0.000 1.294 277 Y HN 0.097 nan 8.280 nan 0.000 0.525 278 S N -0.836 114.971 115.700 0.179 0.000 2.402 278 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 278 S C 0.524 175.246 174.600 0.203 0.000 1.021 278 S CA 0.302 58.599 58.200 0.161 0.000 0.974 278 S CB -0.684 62.594 63.200 0.131 0.000 0.800 278 S HN 0.332 nan 8.310 nan 0.000 0.484 279 V N 4.391 124.461 119.914 0.261 0.000 2.458 279 V HA 0.042 4.162 4.120 -0.000 0.000 0.287 279 V C 0.844 177.012 176.094 0.123 0.000 1.009 279 V CA -0.361 62.028 62.300 0.147 0.000 1.091 279 V CB -0.594 31.220 31.823 -0.016 0.000 0.960 279 V HN 0.555 nan 8.190 nan 0.000 0.476 280 N N 5.198 123.900 118.700 0.005 0.000 2.359 280 N HA -0.047 4.693 4.740 -0.000 0.000 0.261 280 N C 1.350 176.659 175.510 -0.335 0.000 1.267 280 N CA 0.094 53.098 53.050 -0.077 0.000 0.864 280 N CB 0.688 39.142 38.487 -0.055 0.000 1.063 280 N HN 0.819 nan 8.380 nan 0.000 0.474 281 K N 2.998 123.105 120.400 -0.488 0.000 2.155 281 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 281 K C 0.977 177.063 176.600 -0.856 0.000 1.052 281 K CA 1.060 56.684 56.287 -1.105 0.000 0.948 281 K CB 0.090 31.937 32.500 -1.088 0.000 0.728 281 K HN 0.411 nan 8.250 nan 0.000 0.448 282 E N 1.636 121.605 120.200 -0.386 0.000 2.072 282 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 282 E C 2.170 178.710 176.600 -0.100 0.000 0.985 282 E CA 1.423 57.739 56.400 -0.139 0.000 0.801 282 E CB -0.082 29.608 29.700 -0.016 0.000 0.750 282 E HN 0.380 nan 8.360 nan 0.000 0.452 283 Q N 0.014 119.723 119.800 -0.151 0.000 2.050 283 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 283 Q C 2.334 178.231 176.000 -0.172 0.000 0.980 283 Q CA 1.100 56.840 55.803 -0.106 0.000 0.840 283 Q CB -0.228 28.464 28.738 -0.076 0.000 0.898 283 Q HN 0.293 nan 8.270 nan 0.000 0.424 284 L N 0.194 121.220 121.223 -0.329 0.000 1.989 284 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 284 L C 2.558 179.382 176.870 -0.077 0.000 1.071 284 L CA 1.244 55.925 54.840 -0.265 0.000 0.749 284 L CB -0.680 40.995 42.059 -0.641 0.000 0.890 284 L HN 0.242 nan 8.230 nan 0.000 0.431 285 A N -0.091 122.584 122.820 -0.242 0.000 1.902 285 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 285 A C 2.352 180.045 177.584 0.182 0.000 1.181 285 A CA 1.536 53.557 52.037 -0.026 0.000 0.623 285 A CB -0.497 18.342 19.000 -0.269 0.000 0.818 285 A HN 0.339 nan 8.150 nan 0.000 0.443 286 R N -0.543 120.091 120.500 0.223 0.000 2.096 286 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 286 R C 2.052 178.380 176.300 0.048 0.000 1.127 286 R CA 1.113 57.342 56.100 0.216 0.000 0.968 286 R CB -0.411 29.960 30.300 0.120 0.000 0.861 286 R HN 0.472 nan 8.270 nan 0.000 0.440 287 A N 0.089 122.696 122.820 -0.355 0.000 2.252 287 A HA 0.195 4.515 4.320 -0.000 0.000 0.207 287 A C 1.340 178.625 177.584 -0.498 0.000 1.194 287 A CA 0.812 52.194 52.037 -1.092 0.000 0.809 287 A CB -0.283 18.157 19.000 -0.933 0.000 0.814 287 A HN 0.493 nan 8.150 nan 0.000 0.482 288 G N -2.230 106.515 108.800 -0.093 0.000 2.175 288 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 288 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 288 G C -0.045 174.810 174.900 -0.075 0.000 0.982 288 G CA 0.167 45.221 45.100 -0.077 0.000 0.641 288 G HN 0.323 nan 8.290 nan 0.000 0.527 289 F N 0.431 120.445 119.950 0.107 0.000 2.370 289 F HA 0.730 5.257 4.527 -0.000 0.000 0.324 289 F C 0.566 176.496 175.800 0.217 0.000 1.116 289 F CA -0.840 57.190 58.000 0.050 0.000 1.123 289 F CB 0.859 39.856 39.000 -0.005 0.000 1.238 289 F HN 0.304 nan 8.300 nan 0.000 0.536 290 Y N -0.489 119.978 120.300 0.279 0.000 2.479 290 Y HA 0.790 5.340 4.550 -0.000 0.000 0.338 290 Y C -0.829 174.852 175.900 -0.365 0.000 1.055 290 Y CA -2.396 55.677 58.100 -0.044 0.000 1.023 290 Y CB 0.338 38.783 38.460 -0.025 0.000 1.287 290 Y HN 0.795 nan 8.280 nan 0.000 0.447 291 A N 3.900 126.169 122.820 -0.918 0.000 2.462 291 A HA 0.398 4.718 4.320 -0.000 0.000 0.243 291 A C 0.424 177.926 177.584 -0.137 0.000 1.076 291 A CA -0.461 51.208 52.037 -0.613 0.000 0.773 291 A CB 0.173 18.682 19.000 -0.818 0.000 1.010 291 A HN 1.046 nan 8.150 nan 0.000 0.493 292 L N 1.792 122.991 121.223 -0.040 0.000 2.446 292 L HA 0.224 4.564 4.340 -0.000 0.000 0.219 292 L C 1.816 178.705 176.870 0.032 0.000 1.116 292 L CA 0.911 55.774 54.840 0.038 0.000 0.844 292 L CB -0.134 41.936 42.059 0.018 0.000 0.970 292 L HN 1.135 nan 8.230 nan 0.000 0.457 293 G N 0.787 109.607 108.800 0.033 0.000 2.195 293 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 293 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 293 G C 0.114 175.039 174.900 0.042 0.000 0.990 293 G CA 0.094 45.216 45.100 0.037 0.000 0.639 293 G HN 0.526 nan 8.290 nan 0.000 0.514 294 E N -0.072 120.152 120.200 0.039 0.000 2.216 294 E HA 0.576 4.926 4.350 -0.000 0.000 0.260 294 E C 0.776 177.385 176.600 0.016 0.000 0.880 294 E CA -0.534 55.881 56.400 0.026 0.000 0.765 294 E CB 1.779 31.486 29.700 0.011 0.000 1.174 294 E HN 1.682 nan 8.360 nan 0.000 0.417 295 G N 3.969 112.786 108.800 0.028 0.000 2.641 295 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 295 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 295 G C 0.062 174.822 174.900 -0.235 0.000 1.315 295 G CA 0.170 45.257 45.100 -0.022 0.000 0.907 295 G HN 0.898 nan 8.290 nan 0.000 0.572 296 D N 0.490 120.515 120.400 -0.626 0.000 2.519 296 D HA 0.148 4.788 4.640 -0.000 0.000 0.238 296 D C 0.564 176.898 176.300 0.058 0.000 1.192 296 D CA 0.111 53.660 54.000 -0.752 0.000 0.835 296 D CB -0.146 39.962 40.800 -1.153 0.000 0.975 296 D HN 0.585 nan 8.370 nan 0.000 0.490 297 K N 0.402 120.828 120.400 0.043 0.000 2.276 297 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 297 K C 0.027 176.663 176.600 0.060 0.000 1.044 297 K CA -0.579 55.746 56.287 0.062 0.000 0.944 297 K CB 1.948 34.443 32.500 -0.007 0.000 1.012 297 K HN 0.127 nan 8.250 nan 0.000 0.472 298 V N -0.514 119.415 119.914 0.024 0.000 3.078 298 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 298 V C -1.035 174.960 176.094 -0.164 0.000 1.138 298 V CA -1.133 61.100 62.300 -0.112 0.000 1.007 298 V CB 2.067 33.837 31.823 -0.090 0.000 1.045 298 V HN 0.672 nan 8.190 nan 0.000 0.432 299 K N 1.147 121.325 120.400 -0.369 0.000 2.435 299 K HA 0.647 4.966 4.320 -0.000 0.000 0.251 299 K C -1.307 175.111 176.600 -0.304 0.000 0.954 299 K CA -0.504 55.581 56.287 -0.338 0.000 0.820 299 K CB 2.302 34.524 32.500 -0.462 0.000 1.292 299 K HN 0.974 nan 8.250 nan 0.000 0.436 300 C N 3.280 122.490 119.300 -0.151 0.000 2.514 300 C HA 0.256 4.716 4.460 -0.000 0.000 0.392 300 C C 1.809 176.769 174.990 -0.050 0.000 1.294 300 C CA -0.653 58.231 59.018 -0.223 0.000 1.957 300 C CB -1.233 26.289 27.740 -0.363 0.000 2.541 300 C HN 0.930 nan 8.230 nan 0.000 0.569 301 F N 3.334 123.357 119.950 0.122 0.000 2.365 301 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 301 F C 2.021 177.871 175.800 0.082 0.000 1.090 301 F CA 1.778 59.907 58.000 0.215 0.000 1.408 301 F CB -0.810 38.241 39.000 0.085 0.000 1.060 301 F HN 0.797 nan 8.300 nan 0.000 0.534 302 H N 0.729 119.145 119.070 -1.089 0.000 2.355 302 H HA 0.003 4.559 4.556 -0.000 0.000 0.312 302 H C 2.383 177.550 175.328 -0.268 0.000 1.051 302 H CA 1.901 57.511 56.048 -0.730 0.000 1.389 302 H CB -0.366 28.844 29.762 -0.920 0.000 1.455 302 H HN 0.434 nan 8.280 nan 0.000 0.575 303 C N -0.358 118.945 119.300 0.005 0.000 2.495 303 C HA 0.399 4.859 4.460 -0.000 0.000 0.275 303 C C 1.964 176.916 174.990 -0.064 0.000 1.392 303 C CA 0.750 59.788 59.018 0.033 0.000 1.766 303 C CB -0.220 27.558 27.740 0.063 0.000 1.933 303 C HN 0.790 nan 8.230 nan 0.000 0.519 304 G N 0.286 109.014 108.800 -0.120 0.000 2.199 304 G HA2 0.004 3.963 3.960 -0.000 0.000 0.254 304 G HA3 0.004 3.963 3.960 -0.000 0.000 0.254 304 G C 0.514 175.274 174.900 -0.232 0.000 0.982 304 G CA 0.314 45.346 45.100 -0.113 0.000 0.632 304 G HN 1.311 nan 8.290 nan 0.000 0.529 305 G N 0.442 108.948 108.800 -0.490 0.000 2.380 305 G HA2 0.597 4.557 3.960 -0.000 0.000 0.242 305 G HA3 0.597 4.557 3.960 -0.000 0.000 0.242 305 G C 0.554 175.166 174.900 -0.480 0.000 1.298 305 G CA 0.757 45.272 45.100 -0.975 0.000 0.878 305 G HN 1.298 nan 8.290 nan 0.000 0.542 306 G N 0.480 109.161 108.800 -0.199 0.000 2.420 306 G HA2 0.597 4.557 3.960 -0.000 0.000 0.331 306 G HA3 0.597 4.557 3.960 -0.000 0.000 0.331 306 G C -0.985 173.892 174.900 -0.039 0.000 1.168 306 G CA -0.623 44.426 45.100 -0.085 0.000 0.936 306 G HN 0.493 nan 8.290 nan 0.000 0.479 307 L N 0.679 121.833 121.223 -0.115 0.000 2.388 307 L HA 0.743 5.083 4.340 -0.000 0.000 0.264 307 L C 0.175 176.899 176.870 -0.243 0.000 0.998 307 L CA -0.520 54.141 54.840 -0.300 0.000 0.817 307 L CB 1.707 43.469 42.059 -0.496 0.000 1.338 307 L HN 0.613 nan 8.230 nan 0.000 0.414 308 T N -0.699 113.608 114.554 -0.413 0.000 2.812 308 T HA 0.423 4.773 4.350 -0.000 0.000 0.294 308 T C -1.329 173.157 174.700 -0.356 0.000 1.159 308 T CA -0.606 61.345 62.100 -0.248 0.000 1.008 308 T CB 1.821 70.592 68.868 -0.163 0.000 1.289 308 T HN 0.548 nan 8.240 nan 0.000 0.514 309 D N 0.272 120.578 120.400 -0.157 0.000 2.737 309 D HA -0.123 4.517 4.640 -0.000 0.000 0.238 309 D C -1.090 175.146 176.300 -0.107 0.000 1.157 309 D CA 0.674 54.610 54.000 -0.107 0.000 0.694 309 D CB -0.964 39.760 40.800 -0.127 0.000 1.021 309 D HN 0.410 nan 8.370 nan 0.000 0.420 310 W N 0.954 122.218 121.300 -0.059 0.000 2.170 310 W HA 0.256 4.916 4.660 -0.000 0.000 0.336 310 W C 1.396 177.939 176.519 0.039 0.000 1.283 310 W CA -0.185 57.162 57.345 0.003 0.000 1.224 310 W CB 0.606 30.085 29.460 0.031 0.000 1.132 310 W HN -0.253 nan 8.180 nan 0.000 0.571 311 K N 2.905 123.474 120.400 0.281 0.000 2.106 311 K HA 0.284 4.604 4.320 -0.000 0.000 0.246 311 K C -1.577 175.155 176.600 0.220 0.000 0.987 311 K CA -1.916 54.489 56.287 0.197 0.000 0.904 311 K CB 0.107 32.691 32.500 0.140 0.000 1.071 311 K HN 0.042 nan 8.250 nan 0.000 0.453 312 P HA -0.165 nan 4.420 nan 0.000 0.207 312 P C 0.060 177.449 177.300 0.149 0.000 1.115 312 P CA 1.540 64.725 63.100 0.142 0.000 0.956 312 P CB 0.135 31.897 31.700 0.103 0.000 0.774 313 S N -0.058 115.721 115.700 0.132 0.000 3.513 313 S HA 0.144 4.614 4.470 -0.000 0.000 0.209 313 S C 0.069 174.766 174.600 0.161 0.000 1.446 313 S CA -0.130 58.148 58.200 0.131 0.000 1.150 313 S CB -1.002 62.259 63.200 0.101 0.000 1.266 313 S HN 0.136 nan 8.310 nan 0.000 0.502 314 E N 2.016 122.347 120.200 0.217 0.000 2.151 314 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 314 E C -1.091 175.703 176.600 0.323 0.000 0.936 314 E CA -0.623 55.946 56.400 0.281 0.000 0.777 314 E CB 0.792 30.712 29.700 0.367 0.000 1.108 314 E HN 0.157 nan 8.360 nan 0.000 0.401 315 D N 5.233 125.820 120.400 0.312 0.000 2.317 315 D HA 0.116 4.755 4.640 -0.000 0.000 0.252 315 D C -1.897 174.682 176.300 0.466 0.000 1.174 315 D CA -2.327 51.872 54.000 0.332 0.000 0.866 315 D CB 1.556 42.541 40.800 0.310 0.000 1.127 315 D HN 0.180 nan 8.370 nan 0.000 0.467 316 P HA -0.100 nan 4.420 nan 0.000 0.216 316 P C 1.087 178.782 177.300 0.658 0.000 1.150 316 P CA 1.257 64.665 63.100 0.512 0.000 0.843 316 P CB 0.063 31.848 31.700 0.141 0.000 0.787 317 W N 0.244 121.838 121.300 0.490 0.000 2.381 317 W HA -0.105 4.555 4.660 -0.000 0.000 0.301 317 W C 2.427 179.250 176.519 0.506 0.000 1.205 317 W CA 0.657 58.273 57.345 0.451 0.000 1.285 317 W CB -0.390 29.224 29.460 0.256 0.000 1.133 317 W HN 0.009 nan 8.180 nan 0.000 0.521 318 E N -0.196 120.412 120.200 0.679 0.000 2.051 318 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 318 E C 2.150 178.989 176.600 0.399 0.000 0.991 318 E CA 1.064 57.726 56.400 0.438 0.000 0.799 318 E CB -0.371 29.500 29.700 0.285 0.000 0.748 318 E HN 0.227 nan 8.360 nan 0.000 0.449 319 Q N -0.045 120.041 119.800 0.476 0.000 2.124 319 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 319 Q C 1.973 178.363 176.000 0.650 0.000 0.977 319 Q CA 1.432 57.510 55.803 0.458 0.000 0.850 319 Q CB -0.531 28.430 28.738 0.371 0.000 0.901 319 Q HN 0.565 nan 8.270 nan 0.000 0.429 320 H N -0.189 119.307 119.070 0.711 0.000 2.353 320 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 320 H C 1.814 177.519 175.328 0.628 0.000 1.090 320 H CA 1.122 57.653 56.048 0.804 0.000 1.327 320 H CB 0.357 30.551 29.762 0.720 0.000 1.383 320 H HN 0.286 nan 8.280 nan 0.000 0.508 321 A N 0.742 123.963 122.820 0.669 0.000 1.930 321 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 321 A C 2.227 180.039 177.584 0.379 0.000 1.176 321 A CA 1.260 53.576 52.037 0.466 0.000 0.632 321 A CB -0.371 18.856 19.000 0.379 0.000 0.819 321 A HN 0.423 nan 8.150 nan 0.000 0.445 322 K N -1.336 119.155 120.400 0.152 0.000 2.026 322 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 322 K C 1.681 178.091 176.600 -0.317 0.000 1.048 322 K CA 1.875 58.005 56.287 -0.262 0.000 0.929 322 K CB -0.270 31.995 32.500 -0.392 0.000 0.713 322 K HN 0.670 nan 8.250 nan 0.000 0.439 323 W N -0.997 120.291 121.300 -0.021 0.000 2.704 323 W HA 0.091 4.751 4.660 -0.000 0.000 0.266 323 W C 0.124 176.274 176.519 -0.616 0.000 1.266 323 W CA -0.280 56.823 57.345 -0.403 0.000 1.377 323 W CB 0.428 29.461 29.460 -0.710 0.000 1.082 323 W HN -0.031 nan 8.180 nan 0.000 0.608 324 Y N 0.631 121.234 120.300 0.505 0.000 2.470 324 Y HA 0.255 4.805 4.550 -0.000 0.000 0.352 324 Y C -1.619 174.471 175.900 0.316 0.000 0.967 324 Y CA -2.197 56.140 58.100 0.396 0.000 1.121 324 Y CB 0.045 38.764 38.460 0.431 0.000 1.149 324 Y HN -0.196 nan 8.280 nan 0.000 0.641 325 P HA -0.141 nan 4.420 nan 0.000 0.223 325 P C 1.292 178.647 177.300 0.093 0.000 1.144 325 P CA 1.451 64.630 63.100 0.132 0.000 0.783 325 P CB 0.336 31.930 31.700 -0.178 0.000 0.771 326 G N -0.923 107.965 108.800 0.147 0.000 3.088 326 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.217 326 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.217 326 G C 0.301 175.267 174.900 0.110 0.000 1.159 326 G CA -0.177 44.986 45.100 0.104 0.000 0.760 326 G HN 0.376 nan 8.290 nan 0.000 0.550 327 C N 1.830 121.226 119.300 0.160 0.000 2.634 327 C HA 0.320 4.780 4.460 -0.000 0.000 0.418 327 C C 1.851 176.821 174.990 -0.033 0.000 1.373 327 C CA -0.479 58.603 59.018 0.107 0.000 1.756 327 C CB 0.472 28.336 27.740 0.206 0.000 2.589 327 C HN 0.368 nan 8.230 nan 0.000 0.602 328 K N 4.110 124.412 120.400 -0.162 0.000 2.103 328 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 328 K C 1.514 177.932 176.600 -0.303 0.000 1.052 328 K CA 1.522 57.658 56.287 -0.252 0.000 0.945 328 K CB -0.831 31.498 32.500 -0.285 0.000 0.722 328 K HN 0.946 nan 8.250 nan 0.000 0.443 329 Y N 2.026 121.979 120.300 -0.579 0.000 2.165 329 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 329 Y C 2.108 177.966 175.900 -0.070 0.000 1.155 329 Y CA 1.137 59.083 58.100 -0.257 0.000 1.164 329 Y CB -0.464 37.873 38.460 -0.205 0.000 0.978 329 Y HN -0.017 nan 8.280 nan 0.000 0.513 330 L N 0.017 121.145 121.223 -0.159 0.000 2.012 330 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 330 L C 2.281 178.993 176.870 -0.263 0.000 1.073 330 L CA 2.042 56.769 54.840 -0.189 0.000 0.748 330 L CB -1.257 40.731 42.059 -0.118 0.000 0.891 330 L HN 0.411 nan 8.230 nan 0.000 0.431 331 L N -0.192 120.928 121.223 -0.172 0.000 2.046 331 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 331 L C 2.503 179.260 176.870 -0.189 0.000 1.077 331 L CA 2.149 56.902 54.840 -0.145 0.000 0.747 331 L CB -0.905 41.100 42.059 -0.090 0.000 0.896 331 L HN 0.568 nan 8.230 nan 0.000 0.432 332 E N -1.231 118.849 120.200 -0.200 0.000 2.058 332 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 332 E C 2.011 178.461 176.600 -0.249 0.000 0.997 332 E CA 1.468 57.764 56.400 -0.173 0.000 0.801 332 E CB 0.007 29.640 29.700 -0.112 0.000 0.746 332 E HN 0.564 nan 8.360 nan 0.000 0.450 333 Q N -0.327 119.225 119.800 -0.412 0.000 2.137 333 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 333 Q C 1.700 177.336 176.000 -0.606 0.000 0.960 333 Q CA 0.979 56.483 55.803 -0.499 0.000 0.847 333 Q CB 0.247 28.593 28.738 -0.653 0.000 0.915 333 Q HN 0.168 nan 8.270 nan 0.000 0.448 334 K N -0.820 119.182 120.400 -0.665 0.000 2.391 334 K HA 0.271 4.591 4.320 -0.000 0.000 0.197 334 K C 0.617 177.016 176.600 -0.335 0.000 1.087 334 K CA 0.682 56.548 56.287 -0.701 0.000 1.012 334 K CB 1.168 32.998 32.500 -1.117 0.000 0.925 334 K HN 0.206 nan 8.250 nan 0.000 0.547 335 G N 2.254 110.923 108.800 -0.220 0.000 2.716 335 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 335 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 335 G C 0.346 175.225 174.900 -0.035 0.000 1.337 335 G CA 0.062 45.097 45.100 -0.109 0.000 0.829 335 G HN 0.111 nan 8.290 nan 0.000 0.599 336 Q N 0.345 120.126 119.800 -0.032 0.000 2.135 336 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 336 Q C 2.404 178.400 176.000 -0.006 0.000 0.981 336 Q CA 2.934 58.726 55.803 -0.019 0.000 0.856 336 Q CB -0.199 28.522 28.738 -0.028 0.000 0.902 336 Q HN 0.763 nan 8.270 nan 0.000 0.425 337 E N -0.962 119.236 120.200 -0.003 0.000 2.085 337 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 337 E C 1.607 178.211 176.600 0.007 0.000 0.994 337 E CA 1.461 57.858 56.400 -0.005 0.000 0.801 337 E CB -0.604 29.094 29.700 -0.004 0.000 0.743 337 E HN 0.543 nan 8.360 nan 0.000 0.453 338 Y N 1.025 121.272 120.300 -0.090 0.000 2.114 338 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 338 Y C 1.798 177.664 175.900 -0.057 0.000 1.143 338 Y CA 1.431 59.475 58.100 -0.094 0.000 1.135 338 Y CB -0.133 38.234 38.460 -0.155 0.000 0.980 338 Y HN -0.043 nan 8.280 nan 0.000 0.499 339 I N 0.940 121.516 120.570 0.011 0.000 2.099 339 I HA -0.358 3.812 4.170 -0.000 0.000 0.239 339 I C 2.013 178.096 176.117 -0.057 0.000 1.066 339 I CA 1.558 62.846 61.300 -0.019 0.000 1.324 339 I CB -1.834 36.183 38.000 0.028 0.000 1.037 339 I HN 0.347 nan 8.210 nan 0.000 0.401 340 N N 1.226 119.885 118.700 -0.068 0.000 2.094 340 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 340 N C 1.702 177.169 175.510 -0.071 0.000 1.023 340 N CA 1.333 54.347 53.050 -0.061 0.000 0.857 340 N CB -0.774 37.679 38.487 -0.057 0.000 1.013 340 N HN 0.488 nan 8.380 nan 0.000 0.426 341 N N 0.970 119.594 118.700 -0.128 0.000 2.166 341 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 341 N C 1.533 176.897 175.510 -0.243 0.000 1.019 341 N CA 0.595 53.547 53.050 -0.163 0.000 0.856 341 N CB 0.084 38.472 38.487 -0.165 0.000 0.993 341 N HN 0.097 nan 8.380 nan 0.000 0.426 342 I N 1.309 121.684 120.570 -0.325 0.000 2.179 342 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 342 I C 2.054 177.859 176.117 -0.519 0.000 1.088 342 I CA 1.360 62.413 61.300 -0.412 0.000 1.357 342 I CB -1.511 36.264 38.000 -0.375 0.000 1.051 342 I HN 0.308 nan 8.210 nan 0.000 0.409 343 H N 0.129 118.990 119.070 -0.348 0.000 2.495 343 H HA 0.039 4.595 4.556 -0.000 0.000 0.287 343 H C 1.884 177.102 175.328 -0.184 0.000 1.033 343 H CA 0.764 56.669 56.048 -0.239 0.000 1.307 343 H CB 0.353 30.078 29.762 -0.061 0.000 1.401 343 H HN 0.288 nan 8.280 nan 0.000 0.555 344 L N 0.940 122.109 121.223 -0.090 0.000 2.629 344 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 344 L C 0.651 177.455 176.870 -0.111 0.000 1.151 344 L CA 0.372 55.173 54.840 -0.066 0.000 0.924 344 L CB 0.348 42.378 42.059 -0.049 0.000 1.137 344 L HN 0.171 nan 8.230 nan 0.000 0.457 345 T N -5.607 108.815 114.554 -0.221 0.000 3.748 345 T HA 0.233 4.582 4.350 -0.000 0.000 0.281 345 T C 0.404 174.978 174.700 -0.211 0.000 0.977 345 T CA -0.599 61.393 62.100 -0.180 0.000 1.056 345 T CB -0.213 68.560 68.868 -0.159 0.000 1.138 345 T HN -0.008 nan 8.240 nan 0.000 0.498 346 H N 0.000 119.002 119.070 -0.114 0.000 2.539 346 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 346 H CA 0.000 55.971 56.048 -0.129 0.000 1.023 346 H CB 0.000 29.661 29.762 -0.168 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496