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 1g73_1_D DATA FIRST_RESID 256 DATA SEQUENCE LPRNPSMADY EARIFTFGTW IYSVNKEQLA RAGFYALGEG DKVKCFHCGG DATA SEQUENCE GLTDWKPSED PWEQHAKWYP GCKYLLEQKG QEYINNIHLT HSLEECLVRT DATA SEQUENCE TE 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 0.000 176.682 176.870 -0.314 0.000 1.165 256 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 256 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 257 P HA 0.257 nan 4.420 nan 0.000 0.271 257 P C 0.071 177.225 177.300 -0.243 0.000 1.216 257 P CA -0.337 62.369 63.100 -0.658 0.000 0.776 257 P CB 1.159 32.689 31.700 -0.283 0.000 0.881 258 R N 1.412 121.801 120.500 -0.185 0.000 2.148 258 R HA 0.042 4.383 4.340 0.001 0.000 0.223 258 R C 0.310 176.606 176.300 -0.008 0.000 1.088 258 R CA 0.884 56.947 56.100 -0.063 0.000 0.985 258 R CB -0.006 30.274 30.300 -0.033 0.000 0.880 258 R HN 0.531 nan 8.270 nan 0.000 0.451 259 N N 0.192 118.915 118.700 0.039 0.000 2.750 259 N HA 0.126 4.866 4.740 0.001 0.000 0.253 259 N C -2.363 173.207 175.510 0.101 0.000 1.408 259 N CA -1.014 52.068 53.050 0.054 0.000 0.780 259 N CB 1.765 40.283 38.487 0.053 0.000 1.191 259 N HN -0.052 nan 8.380 nan 0.000 0.511 260 P HA -0.139 nan 4.420 nan 0.000 0.221 260 P C 1.470 178.726 177.300 -0.073 0.000 1.145 260 P CA 1.123 64.247 63.100 0.040 0.000 0.795 260 P CB 0.205 31.914 31.700 0.015 0.000 0.775 261 S N -1.491 114.155 115.700 -0.090 0.000 2.440 261 S HA -0.076 4.395 4.470 0.001 0.000 0.238 261 S C 1.566 176.039 174.600 -0.213 0.000 1.010 261 S CA 0.955 59.071 58.200 -0.139 0.000 0.972 261 S CB -0.897 62.225 63.200 -0.130 0.000 0.774 261 S HN 0.005 nan 8.310 nan 0.000 0.501 262 M N 0.707 120.151 119.600 -0.261 0.000 2.475 262 M HA 0.447 4.927 4.480 0.001 0.000 0.283 262 M C 1.767 177.698 176.300 -0.615 0.000 1.165 262 M CA 0.107 55.194 55.300 -0.356 0.000 0.976 262 M CB -0.360 31.986 32.600 -0.422 0.000 1.428 262 M HN 0.493 nan 8.290 nan 0.000 0.495 263 A N 0.029 122.429 122.820 -0.701 0.000 2.019 263 A HA -0.074 4.247 4.320 0.001 0.000 0.219 263 A C 0.867 178.021 177.584 -0.717 0.000 1.164 263 A CA 1.111 52.455 52.037 -1.156 0.000 0.644 263 A CB -0.204 18.499 19.000 -0.495 0.000 0.805 263 A HN 0.333 nan 8.150 nan 0.000 0.449 264 D N -1.938 118.233 120.400 -0.381 0.000 2.256 264 D HA 0.251 4.891 4.640 0.001 0.000 0.250 264 D C 0.609 176.845 176.300 -0.106 0.000 1.093 264 D CA -0.332 53.562 54.000 -0.177 0.000 0.882 264 D CB 0.912 41.646 40.800 -0.110 0.000 1.185 264 D HN 0.311 nan 8.370 nan 0.000 0.437 265 Y N 3.360 123.598 120.300 -0.103 0.000 2.151 265 Y HA -0.306 4.244 4.550 0.001 0.000 0.284 265 Y C 1.689 177.587 175.900 -0.002 0.000 1.166 265 Y CA 2.038 60.118 58.100 -0.032 0.000 1.163 265 Y CB 0.223 38.689 38.460 0.011 0.000 0.974 265 Y HN 0.423 nan 8.280 nan 0.000 0.511 266 E N 0.583 120.779 120.200 -0.007 0.000 2.070 266 E HA -0.229 4.121 4.350 0.001 0.000 0.197 266 E C 2.415 178.947 176.600 -0.114 0.000 1.004 266 E CA 1.599 57.955 56.400 -0.074 0.000 0.805 266 E CB -0.687 29.011 29.700 -0.003 0.000 0.744 266 E HN 0.574 nan 8.360 nan 0.000 0.451 267 A N 1.012 123.763 122.820 -0.115 0.000 1.933 267 A HA -0.205 4.115 4.320 0.001 0.000 0.218 267 A C 2.065 179.616 177.584 -0.056 0.000 1.175 267 A CA 1.619 53.596 52.037 -0.101 0.000 0.628 267 A CB -0.336 18.570 19.000 -0.157 0.000 0.814 267 A HN 0.083 nan 8.150 nan 0.000 0.444 268 R N -0.481 119.953 120.500 -0.109 0.000 2.055 268 R HA -0.079 4.262 4.340 0.001 0.000 0.228 268 R C 2.003 178.309 176.300 0.010 0.000 1.143 268 R CA 1.612 57.692 56.100 -0.034 0.000 0.945 268 R CB -0.715 29.598 30.300 0.022 0.000 0.841 268 R HN 0.659 nan 8.270 nan 0.000 0.429 269 I N -0.774 119.705 120.570 -0.152 0.000 2.530 269 I HA -0.212 3.959 4.170 0.001 0.000 0.257 269 I C 2.089 178.266 176.117 0.101 0.000 1.179 269 I CA 1.244 62.542 61.300 -0.003 0.000 1.440 269 I CB -0.644 37.183 38.000 -0.287 0.000 1.087 269 I HN 0.004 nan 8.210 nan 0.000 0.440 270 F N 2.609 122.504 119.950 -0.092 0.000 2.293 270 F HA -0.178 4.350 4.527 0.001 0.000 0.300 270 F C 2.532 178.291 175.800 -0.069 0.000 1.086 270 F CA 1.737 59.698 58.000 -0.066 0.000 1.375 270 F CB -0.639 38.311 39.000 -0.084 0.000 1.045 270 F HN 0.263 nan 8.300 nan 0.000 0.516 271 T N -2.949 111.479 114.554 -0.209 0.000 3.085 271 T HA -0.099 4.252 4.350 0.001 0.000 0.263 271 T C 1.281 175.711 174.700 -0.450 0.000 1.127 271 T CA 0.700 62.566 62.100 -0.390 0.000 1.103 271 T CB -1.074 67.580 68.868 -0.357 0.000 0.921 271 T HN 0.251 nan 8.240 nan 0.000 0.510 272 F N 1.407 121.257 119.950 -0.167 0.000 2.639 272 F HA 0.484 5.012 4.527 0.001 0.000 0.300 272 F C 2.225 178.003 175.800 -0.038 0.000 1.109 272 F CA -0.826 57.103 58.000 -0.119 0.000 1.335 272 F CB -0.213 38.604 39.000 -0.304 0.000 1.014 272 F HN 0.228 nan 8.300 nan 0.000 0.537 273 G N 0.363 109.151 108.800 -0.021 0.000 2.574 273 G HA2 -0.289 3.672 3.960 0.001 0.000 0.220 273 G HA3 -0.289 3.672 3.960 0.001 0.000 0.220 273 G C 1.394 176.323 174.900 0.049 0.000 1.173 273 G CA 1.683 46.760 45.100 -0.038 0.000 0.772 273 G HN 0.321 nan 8.290 nan 0.000 0.585 274 T N -0.337 114.254 114.554 0.062 0.000 3.214 274 T HA 0.140 4.490 4.350 0.001 0.000 0.264 274 T C 0.366 175.155 174.700 0.148 0.000 1.012 274 T CA -0.780 61.363 62.100 0.071 0.000 0.901 274 T CB -0.104 68.769 68.868 0.008 0.000 1.070 274 T HN 0.392 nan 8.240 nan 0.000 0.561 275 W N 3.309 124.630 121.300 0.035 0.000 2.534 275 W HA 0.012 4.672 4.660 0.001 0.000 0.340 275 W C 0.778 177.267 176.519 -0.050 0.000 1.352 275 W CA -0.257 57.136 57.345 0.081 0.000 1.305 275 W CB 0.255 29.833 29.460 0.196 0.000 1.299 275 W HN 0.442 nan 8.180 nan 0.000 0.572 276 I N 3.652 123.904 120.570 -0.530 0.000 3.860 276 I HA 0.102 4.273 4.170 0.001 0.000 0.319 276 I C -0.225 175.421 176.117 -0.785 0.000 1.279 276 I CA -0.178 60.752 61.300 -0.615 0.000 1.220 276 I CB -0.343 37.256 38.000 -0.669 0.000 1.027 276 I HN 0.144 nan 8.210 nan 0.000 0.428 277 Y N 1.805 121.608 120.300 -0.828 0.000 2.307 277 Y HA 0.295 4.846 4.550 0.001 0.000 0.324 277 Y C 1.973 177.774 175.900 -0.165 0.000 1.238 277 Y CA -0.216 57.532 58.100 -0.587 0.000 1.280 277 Y CB 1.058 39.015 38.460 -0.838 0.000 1.248 277 Y HN 0.025 nan 8.280 nan 0.000 0.508 278 S N -0.938 114.839 115.700 0.128 0.000 2.522 278 S HA -0.000 4.470 4.470 0.001 0.000 0.227 278 S C 0.286 174.999 174.600 0.188 0.000 0.986 278 S CA -0.112 58.172 58.200 0.141 0.000 0.929 278 S CB -0.862 62.396 63.200 0.096 0.000 0.769 278 S HN 0.372 nan 8.310 nan 0.000 0.529 279 V N 3.516 123.582 119.914 0.253 0.000 2.493 279 V HA 0.088 4.209 4.120 0.001 0.000 0.292 279 V C 0.807 176.961 176.094 0.100 0.000 1.016 279 V CA -0.837 61.546 62.300 0.138 0.000 1.097 279 V CB -0.615 31.191 31.823 -0.029 0.000 0.947 279 V HN 0.455 nan 8.190 nan 0.000 0.479 280 N N 5.002 123.687 118.700 -0.024 0.000 2.374 280 N HA -0.062 4.679 4.740 0.001 0.000 0.269 280 N C 1.338 176.634 175.510 -0.356 0.000 1.310 280 N CA 0.284 53.273 53.050 -0.102 0.000 0.877 280 N CB 0.701 39.150 38.487 -0.063 0.000 1.096 280 N HN 0.913 nan 8.380 nan 0.000 0.484 281 K N 2.875 122.985 120.400 -0.484 0.000 2.217 281 K HA -0.105 4.216 4.320 0.001 0.000 0.202 281 K C 0.905 177.051 176.600 -0.756 0.000 1.051 281 K CA 0.945 56.589 56.287 -1.073 0.000 0.952 281 K CB 0.163 32.021 32.500 -1.071 0.000 0.736 281 K HN 0.345 nan 8.250 nan 0.000 0.453 282 E N 1.732 121.738 120.200 -0.322 0.000 2.047 282 E HA -0.139 4.212 4.350 0.001 0.000 0.191 282 E C 2.150 178.712 176.600 -0.063 0.000 0.987 282 E CA 1.505 57.855 56.400 -0.083 0.000 0.799 282 E CB -0.086 29.622 29.700 0.014 0.000 0.752 282 E HN 0.384 nan 8.360 nan 0.000 0.449 283 Q N -0.144 119.584 119.800 -0.119 0.000 2.124 283 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 283 Q C 2.260 178.159 176.000 -0.168 0.000 0.977 283 Q CA 0.933 56.685 55.803 -0.085 0.000 0.850 283 Q CB -0.106 28.610 28.738 -0.037 0.000 0.901 283 Q HN 0.270 nan 8.270 nan 0.000 0.429 284 L N -0.073 120.959 121.223 -0.318 0.000 2.017 284 L HA -0.211 4.129 4.340 0.001 0.000 0.208 284 L C 2.483 179.317 176.870 -0.060 0.000 1.073 284 L CA 1.139 55.815 54.840 -0.273 0.000 0.745 284 L CB -0.549 41.060 42.059 -0.751 0.000 0.894 284 L HN 0.227 nan 8.230 nan 0.000 0.432 285 A N -0.219 122.499 122.820 -0.171 0.000 1.898 285 A HA -0.187 4.133 4.320 0.001 0.000 0.216 285 A C 2.366 180.069 177.584 0.197 0.000 1.181 285 A CA 1.335 53.414 52.037 0.071 0.000 0.620 285 A CB -0.463 18.497 19.000 -0.067 0.000 0.819 285 A HN 0.293 nan 8.150 nan 0.000 0.442 286 R N -0.592 120.030 120.500 0.203 0.000 2.120 286 R HA -0.055 4.286 4.340 0.001 0.000 0.234 286 R C 1.901 178.192 176.300 -0.016 0.000 1.123 286 R CA 1.025 57.244 56.100 0.198 0.000 0.975 286 R CB -0.332 30.053 30.300 0.141 0.000 0.866 286 R HN 0.472 nan 8.270 nan 0.000 0.446 287 A N -0.085 122.475 122.820 -0.433 0.000 2.276 287 A HA 0.225 4.546 4.320 0.001 0.000 0.212 287 A C 1.239 178.539 177.584 -0.475 0.000 1.230 287 A CA 0.703 52.055 52.037 -1.142 0.000 0.844 287 A CB -0.212 18.220 19.000 -0.947 0.000 0.860 287 A HN 0.460 nan 8.150 nan 0.000 0.486 288 G N -1.913 106.829 108.800 -0.096 0.000 2.159 288 G HA2 -0.258 3.703 3.960 0.001 0.000 0.256 288 G HA3 -0.258 3.703 3.960 0.001 0.000 0.256 288 G C -0.089 174.769 174.900 -0.071 0.000 0.977 288 G CA 0.234 45.301 45.100 -0.055 0.000 0.652 288 G HN 0.346 nan 8.290 nan 0.000 0.531 289 F N 0.711 120.735 119.950 0.122 0.000 2.385 289 F HA 0.683 5.211 4.527 0.001 0.000 0.336 289 F C 0.583 176.494 175.800 0.184 0.000 1.100 289 F CA -1.184 56.854 58.000 0.062 0.000 1.116 289 F CB 0.855 39.855 39.000 -0.001 0.000 1.166 289 F HN 0.282 nan 8.300 nan 0.000 0.511 290 Y N 0.418 120.835 120.300 0.195 0.000 2.462 290 Y HA 0.851 5.401 4.550 0.001 0.000 0.346 290 Y C -0.519 175.155 175.900 -0.376 0.000 0.976 290 Y CA -2.284 55.719 58.100 -0.161 0.000 1.044 290 Y CB 0.465 38.861 38.460 -0.107 0.000 1.230 290 Y HN 0.773 nan 8.280 nan 0.000 0.455 291 A N 3.602 125.912 122.820 -0.850 0.000 2.445 291 A HA 0.351 4.672 4.320 0.001 0.000 0.242 291 A C 0.379 177.876 177.584 -0.144 0.000 1.075 291 A CA -0.491 51.216 52.037 -0.550 0.000 0.777 291 A CB 0.116 18.724 19.000 -0.654 0.000 1.013 291 A HN 1.057 nan 8.150 nan 0.000 0.493 292 L N 1.679 122.873 121.223 -0.048 0.000 2.607 292 L HA 0.229 4.569 4.340 0.001 0.000 0.228 292 L C 1.568 178.462 176.870 0.040 0.000 1.123 292 L CA 0.699 55.551 54.840 0.019 0.000 0.890 292 L CB -0.203 41.856 42.059 -0.000 0.000 1.103 292 L HN 1.173 nan 8.230 nan 0.000 0.468 293 G N 1.418 110.248 108.800 0.051 0.000 2.225 293 G HA2 -0.289 3.672 3.960 0.001 0.000 0.264 293 G HA3 -0.289 3.672 3.960 0.001 0.000 0.264 293 G C 0.009 174.945 174.900 0.060 0.000 1.060 293 G CA 0.312 45.444 45.100 0.054 0.000 0.833 293 G HN 0.481 nan 8.290 nan 0.000 0.498 294 E N -0.511 119.738 120.200 0.082 0.000 2.404 294 E HA 0.490 4.841 4.350 0.001 0.000 0.298 294 E C 0.896 177.540 176.600 0.074 0.000 0.908 294 E CA 0.178 56.614 56.400 0.061 0.000 0.808 294 E CB 0.398 30.119 29.700 0.034 0.000 1.380 294 E HN 1.709 nan 8.360 nan 0.000 0.392 295 G N 4.434 113.288 108.800 0.090 0.000 2.578 295 G HA2 -0.336 3.625 3.960 0.001 0.000 0.275 295 G HA3 -0.336 3.625 3.960 0.001 0.000 0.275 295 G C 0.201 175.096 174.900 -0.009 0.000 1.271 295 G CA 0.424 45.568 45.100 0.073 0.000 0.941 295 G HN 0.751 nan 8.290 nan 0.000 0.564 296 D N 0.591 120.780 120.400 -0.351 0.000 2.434 296 D HA 0.191 4.832 4.640 0.001 0.000 0.232 296 D C 0.537 176.986 176.300 0.248 0.000 1.166 296 D CA 0.015 53.797 54.000 -0.363 0.000 0.830 296 D CB -0.123 40.144 40.800 -0.888 0.000 0.960 296 D HN 0.608 nan 8.370 nan 0.000 0.497 297 K N 0.699 121.197 120.400 0.165 0.000 2.383 297 K HA 0.320 4.641 4.320 0.001 0.000 0.286 297 K C 0.201 176.867 176.600 0.110 0.000 1.051 297 K CA -0.416 55.946 56.287 0.125 0.000 0.974 297 K CB 1.585 34.108 32.500 0.039 0.000 0.968 297 K HN 0.136 nan 8.250 nan 0.000 0.475 298 V N -0.292 119.664 119.914 0.070 0.000 3.126 298 V HA 0.653 4.774 4.120 0.001 0.000 0.314 298 V C -0.715 175.298 176.094 -0.135 0.000 1.138 298 V CA -1.027 61.226 62.300 -0.079 0.000 1.034 298 V CB 2.035 33.804 31.823 -0.091 0.000 1.075 298 V HN 0.728 nan 8.190 nan 0.000 0.442 299 K N 0.433 120.684 120.400 -0.249 0.000 2.527 299 K HA 0.597 4.918 4.320 0.001 0.000 0.260 299 K C -1.505 175.020 176.600 -0.125 0.000 0.937 299 K CA -0.484 55.663 56.287 -0.232 0.000 0.826 299 K CB 2.188 34.398 32.500 -0.483 0.000 1.359 299 K HN 1.124 nan 8.250 nan 0.000 0.434 300 C N 4.837 124.103 119.300 -0.058 0.000 2.527 300 C HA 0.303 4.763 4.460 0.001 0.000 0.396 300 C C 1.887 176.890 174.990 0.022 0.000 1.289 300 C CA -0.603 58.301 59.018 -0.190 0.000 2.047 300 C CB -1.036 26.483 27.740 -0.368 0.000 2.568 300 C HN 0.899 nan 8.230 nan 0.000 0.573 301 F N 3.657 123.680 119.950 0.121 0.000 2.216 301 F HA -0.037 4.491 4.527 0.001 0.000 0.300 301 F C 2.112 177.937 175.800 0.041 0.000 1.085 301 F CA 1.968 60.066 58.000 0.163 0.000 1.326 301 F CB -0.844 38.173 39.000 0.028 0.000 1.027 301 F HN 0.813 nan 8.300 nan 0.000 0.497 302 H N 1.087 119.443 119.070 -1.190 0.000 2.273 302 H HA -0.075 4.482 4.556 0.001 0.000 0.311 302 H C 2.473 177.617 175.328 -0.306 0.000 1.057 302 H CA 2.253 57.794 56.048 -0.845 0.000 1.360 302 H CB -0.572 28.606 29.762 -0.972 0.000 1.414 302 H HN 0.462 nan 8.280 nan 0.000 0.516 303 C N -0.048 119.262 119.300 0.016 0.000 2.468 303 C HA 0.359 4.820 4.460 0.001 0.000 0.277 303 C C 1.854 176.799 174.990 -0.074 0.000 1.400 303 C CA 0.634 59.677 59.018 0.042 0.000 1.770 303 C CB -0.631 27.159 27.740 0.083 0.000 1.905 303 C HN 0.821 nan 8.230 nan 0.000 0.519 304 G N 0.361 109.090 108.800 -0.118 0.000 2.147 304 G HA2 0.051 4.011 3.960 0.001 0.000 0.244 304 G HA3 0.051 4.011 3.960 0.001 0.000 0.244 304 G C 0.347 175.100 174.900 -0.244 0.000 1.005 304 G CA 0.216 45.249 45.100 -0.111 0.000 0.713 304 G HN 1.301 nan 8.290 nan 0.000 0.515 305 G N -0.010 108.496 108.800 -0.489 0.000 2.355 305 G HA2 0.672 4.632 3.960 0.001 0.000 0.276 305 G HA3 0.672 4.632 3.960 0.001 0.000 0.276 305 G C 0.532 175.126 174.900 -0.510 0.000 1.198 305 G CA 0.488 44.938 45.100 -1.085 0.000 0.876 305 G HN 1.140 nan 8.290 nan 0.000 0.478 306 G N 0.405 109.061 108.800 -0.241 0.000 2.367 306 G HA2 0.557 4.518 3.960 0.001 0.000 0.314 306 G HA3 0.557 4.518 3.960 0.001 0.000 0.314 306 G C -1.148 173.735 174.900 -0.028 0.000 1.130 306 G CA -0.426 44.626 45.100 -0.079 0.000 0.864 306 G HN 0.497 nan 8.290 nan 0.000 0.486 307 L N 0.770 121.931 121.223 -0.103 0.000 2.422 307 L HA 0.746 5.087 4.340 0.001 0.000 0.264 307 L C 0.221 176.963 176.870 -0.213 0.000 0.984 307 L CA -0.488 54.181 54.840 -0.285 0.000 0.819 307 L CB 2.211 44.008 42.059 -0.437 0.000 1.330 307 L HN 0.662 nan 8.230 nan 0.000 0.410 308 T N 0.138 114.455 114.554 -0.393 0.000 2.841 308 T HA 0.496 4.846 4.350 0.001 0.000 0.296 308 T C -1.355 173.116 174.700 -0.383 0.000 1.166 308 T CA -0.689 61.264 62.100 -0.245 0.000 1.007 308 T CB 1.932 70.702 68.868 -0.163 0.000 1.253 308 T HN 0.535 nan 8.240 nan 0.000 0.511 309 D N -0.218 120.067 120.400 -0.192 0.000 2.718 309 D HA -0.120 4.521 4.640 0.001 0.000 0.242 309 D C -0.846 175.359 176.300 -0.160 0.000 1.123 309 D CA 0.580 54.486 54.000 -0.157 0.000 0.690 309 D CB -1.192 39.509 40.800 -0.164 0.000 1.059 309 D HN 0.496 nan 8.370 nan 0.000 0.429 310 W N 0.622 121.858 121.300 -0.108 0.000 2.112 310 W HA 0.255 4.916 4.660 0.001 0.000 0.349 310 W C 1.349 177.860 176.519 -0.014 0.000 1.289 310 W CA 0.063 57.381 57.345 -0.045 0.000 1.256 310 W CB 0.550 29.995 29.460 -0.025 0.000 1.148 310 W HN -0.286 nan 8.180 nan 0.000 0.590 311 K N 2.160 122.738 120.400 0.296 0.000 2.270 311 K HA 0.266 4.587 4.320 0.001 0.000 0.255 311 K C -1.792 174.946 176.600 0.230 0.000 0.936 311 K CA -2.261 54.142 56.287 0.194 0.000 0.809 311 K CB 1.007 33.590 32.500 0.138 0.000 1.131 311 K HN -0.011 nan 8.250 nan 0.000 0.427 312 P HA -0.186 nan 4.420 nan 0.000 0.216 312 P C 0.829 178.216 177.300 0.145 0.000 1.153 312 P CA 1.483 64.674 63.100 0.152 0.000 0.858 312 P CB 0.226 31.995 31.700 0.114 0.000 0.789 313 S N -1.773 114.007 115.700 0.134 0.000 2.561 313 S HA -0.022 4.449 4.470 0.001 0.000 0.225 313 S C 0.752 175.446 174.600 0.157 0.000 0.977 313 S CA 0.179 58.454 58.200 0.125 0.000 0.926 313 S CB -0.875 62.386 63.200 0.101 0.000 0.769 313 S HN 0.241 nan 8.310 nan 0.000 0.533 314 E N 2.193 122.518 120.200 0.209 0.000 2.398 314 E HA 0.091 4.442 4.350 0.001 0.000 0.263 314 E C -0.786 175.989 176.600 0.291 0.000 1.046 314 E CA -0.173 56.388 56.400 0.268 0.000 0.908 314 E CB 0.367 30.288 29.700 0.369 0.000 0.963 314 E HN 0.157 nan 8.360 nan 0.000 0.431 315 D N 3.598 124.180 120.400 0.304 0.000 2.359 315 D HA 0.115 4.756 4.640 0.001 0.000 0.230 315 D C -1.922 174.646 176.300 0.446 0.000 1.118 315 D CA -2.438 51.758 54.000 0.326 0.000 0.844 315 D CB 1.402 42.390 40.800 0.314 0.000 1.059 315 D HN 0.065 nan 8.370 nan 0.000 0.493 316 P HA -0.077 nan 4.420 nan 0.000 0.216 316 P C 1.244 178.936 177.300 0.653 0.000 1.150 316 P CA 1.031 64.444 63.100 0.521 0.000 0.837 316 P CB 0.137 31.940 31.700 0.172 0.000 0.786 317 W N 0.285 121.871 121.300 0.477 0.000 2.379 317 W HA -0.109 4.551 4.660 0.001 0.000 0.307 317 W C 2.622 179.455 176.519 0.522 0.000 1.200 317 W CA 0.511 58.124 57.345 0.445 0.000 1.297 317 W CB -0.356 29.246 29.460 0.237 0.000 1.140 317 W HN -0.036 nan 8.180 nan 0.000 0.507 318 E N 0.224 120.851 120.200 0.711 0.000 2.085 318 E HA -0.253 4.098 4.350 0.001 0.000 0.194 318 E C 1.928 178.748 176.600 0.367 0.000 0.994 318 E CA 1.341 58.017 56.400 0.461 0.000 0.801 318 E CB -0.133 29.758 29.700 0.317 0.000 0.743 318 E HN 0.333 nan 8.360 nan 0.000 0.453 319 Q N -0.822 119.246 119.800 0.447 0.000 2.230 319 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 319 Q C 1.986 178.320 176.000 0.557 0.000 0.963 319 Q CA 0.913 56.953 55.803 0.394 0.000 0.866 319 Q CB -0.368 28.586 28.738 0.360 0.000 0.931 319 Q HN 0.569 nan 8.270 nan 0.000 0.452 320 H N 0.414 119.867 119.070 0.638 0.000 2.293 320 H HA -0.071 4.485 4.556 0.001 0.000 0.300 320 H C 1.970 177.597 175.328 0.498 0.000 1.082 320 H CA 1.573 58.045 56.048 0.707 0.000 1.308 320 H CB 0.296 30.436 29.762 0.629 0.000 1.375 320 H HN 0.285 nan 8.280 nan 0.000 0.495 321 A N 0.784 123.946 122.820 0.570 0.000 1.898 321 A HA -0.176 4.144 4.320 0.001 0.000 0.216 321 A C 2.204 179.846 177.584 0.096 0.000 1.181 321 A CA 1.683 53.912 52.037 0.321 0.000 0.620 321 A CB -0.500 18.674 19.000 0.291 0.000 0.819 321 A HN 0.449 nan 8.150 nan 0.000 0.442 322 K N -1.312 119.071 120.400 -0.028 0.000 1.985 322 K HA -0.204 4.116 4.320 0.001 0.000 0.210 322 K C 1.840 178.128 176.600 -0.520 0.000 1.047 322 K CA 1.943 57.980 56.287 -0.416 0.000 0.932 322 K CB -0.329 31.779 32.500 -0.653 0.000 0.716 322 K HN 0.648 nan 8.250 nan 0.000 0.439 323 W N -0.833 120.323 121.300 -0.240 0.000 2.523 323 W HA 0.022 4.683 4.660 0.001 0.000 0.278 323 W C 0.296 176.355 176.519 -0.766 0.000 1.236 323 W CA -0.039 56.963 57.345 -0.573 0.000 1.306 323 W CB 0.271 29.223 29.460 -0.846 0.000 1.101 323 W HN 0.044 nan 8.180 nan 0.000 0.577 324 Y N 0.236 120.747 120.300 0.352 0.000 2.470 324 Y HA 0.254 4.805 4.550 0.001 0.000 0.352 324 Y C -1.676 174.375 175.900 0.252 0.000 0.967 324 Y CA -2.107 56.171 58.100 0.296 0.000 1.121 324 Y CB 0.118 38.787 38.460 0.349 0.000 1.149 324 Y HN -0.200 nan 8.280 nan 0.000 0.641 325 P HA -0.118 nan 4.420 nan 0.000 0.225 325 P C 1.405 178.794 177.300 0.149 0.000 1.148 325 P CA 1.306 64.505 63.100 0.166 0.000 0.779 325 P CB 0.305 32.060 31.700 0.092 0.000 0.780 326 G N -0.730 108.174 108.800 0.172 0.000 3.181 326 G HA2 -0.029 3.931 3.960 0.001 0.000 0.219 326 G HA3 -0.029 3.931 3.960 0.001 0.000 0.219 326 G C 0.207 175.182 174.900 0.125 0.000 1.182 326 G CA -0.210 44.968 45.100 0.130 0.000 0.791 326 G HN 0.374 nan 8.290 nan 0.000 0.537 327 C N 1.011 120.403 119.300 0.154 0.000 2.566 327 C HA 0.442 4.903 4.460 0.001 0.000 0.393 327 C C 1.851 176.807 174.990 -0.056 0.000 1.309 327 C CA -0.623 58.451 59.018 0.093 0.000 1.801 327 C CB 0.490 28.334 27.740 0.174 0.000 2.493 327 C HN 0.391 nan 8.230 nan 0.000 0.575 328 K N 3.294 123.580 120.400 -0.190 0.000 2.148 328 K HA -0.083 4.237 4.320 0.001 0.000 0.204 328 K C 1.398 177.780 176.600 -0.363 0.000 1.050 328 K CA 1.558 57.673 56.287 -0.286 0.000 0.942 328 K CB -0.538 31.779 32.500 -0.304 0.000 0.724 328 K HN 0.920 nan 8.250 nan 0.000 0.446 329 Y N 0.376 120.284 120.300 -0.654 0.000 2.220 329 Y HA -0.111 4.439 4.550 0.001 0.000 0.291 329 Y C 1.785 177.607 175.900 -0.130 0.000 1.129 329 Y CA 1.077 58.972 58.100 -0.343 0.000 1.161 329 Y CB -0.247 38.029 38.460 -0.306 0.000 0.997 329 Y HN 0.028 nan 8.280 nan 0.000 0.522 330 L N -0.197 120.907 121.223 -0.198 0.000 2.093 330 L HA -0.105 4.235 4.340 0.001 0.000 0.208 330 L C 2.111 178.838 176.870 -0.238 0.000 1.085 330 L CA 1.635 56.366 54.840 -0.181 0.000 0.755 330 L CB -1.004 40.993 42.059 -0.102 0.000 0.904 330 L HN 0.379 nan 8.230 nan 0.000 0.435 331 L N 0.432 121.552 121.223 -0.172 0.000 2.027 331 L HA -0.193 4.147 4.340 0.001 0.000 0.206 331 L C 2.599 179.360 176.870 -0.182 0.000 1.074 331 L CA 2.329 57.086 54.840 -0.139 0.000 0.745 331 L CB -0.996 41.010 42.059 -0.088 0.000 0.898 331 L HN 0.675 nan 8.230 nan 0.000 0.433 332 E N -1.884 118.196 120.200 -0.200 0.000 2.150 332 E HA -0.230 4.120 4.350 0.001 0.000 0.193 332 E C 1.799 178.244 176.600 -0.258 0.000 0.985 332 E CA 0.971 57.263 56.400 -0.179 0.000 0.814 332 E CB -0.365 29.264 29.700 -0.119 0.000 0.752 332 E HN 0.543 nan 8.360 nan 0.000 0.466 333 Q N 0.164 119.718 119.800 -0.410 0.000 2.187 333 Q HA 0.039 4.379 4.340 0.001 0.000 0.199 333 Q C 1.537 177.165 176.000 -0.620 0.000 0.957 333 Q CA 0.985 56.483 55.803 -0.509 0.000 0.857 333 Q CB 0.330 28.674 28.738 -0.657 0.000 0.929 333 Q HN 0.234 nan 8.270 nan 0.000 0.453 334 K N -0.956 119.059 120.400 -0.642 0.000 2.425 334 K HA 0.267 4.588 4.320 0.001 0.000 0.201 334 K C 0.463 176.873 176.600 -0.318 0.000 1.128 334 K CA 0.660 56.537 56.287 -0.684 0.000 1.000 334 K CB 1.409 33.250 32.500 -1.100 0.000 0.961 334 K HN 0.210 nan 8.250 nan 0.000 0.555 335 G N 2.170 110.846 108.800 -0.208 0.000 2.716 335 G HA2 -0.257 3.704 3.960 0.001 0.000 0.686 335 G HA3 -0.257 3.704 3.960 0.001 0.000 0.686 335 G C 0.338 175.223 174.900 -0.024 0.000 1.337 335 G CA 0.044 45.084 45.100 -0.099 0.000 0.829 335 G HN 0.100 nan 8.290 nan 0.000 0.599 336 Q N 0.397 120.186 119.800 -0.019 0.000 2.135 336 Q HA -0.055 4.285 4.340 0.001 0.000 0.204 336 Q C 2.405 178.412 176.000 0.012 0.000 0.981 336 Q CA 2.996 58.798 55.803 -0.001 0.000 0.856 336 Q CB -0.224 28.506 28.738 -0.013 0.000 0.902 336 Q HN 0.816 nan 8.270 nan 0.000 0.425 337 E N -0.968 119.238 120.200 0.010 0.000 2.070 337 E HA -0.236 4.114 4.350 0.001 0.000 0.197 337 E C 1.675 178.284 176.600 0.015 0.000 1.004 337 E CA 1.576 57.980 56.400 0.007 0.000 0.805 337 E CB -0.585 29.120 29.700 0.007 0.000 0.744 337 E HN 0.506 nan 8.360 nan 0.000 0.451 338 Y N 1.131 121.391 120.300 -0.067 0.000 2.081 338 Y HA -0.273 4.278 4.550 0.001 0.000 0.280 338 Y C 1.929 177.810 175.900 -0.032 0.000 1.163 338 Y CA 1.782 59.841 58.100 -0.068 0.000 1.135 338 Y CB -0.247 38.133 38.460 -0.134 0.000 0.970 338 Y HN -0.021 nan 8.280 nan 0.000 0.498 339 I N 0.282 120.871 120.570 0.033 0.000 2.099 339 I HA -0.400 3.771 4.170 0.001 0.000 0.239 339 I C 2.108 178.194 176.117 -0.052 0.000 1.066 339 I CA 1.676 62.974 61.300 -0.002 0.000 1.324 339 I CB -0.677 37.363 38.000 0.068 0.000 1.037 339 I HN 0.310 nan 8.210 nan 0.000 0.401 340 N N 1.200 119.881 118.700 -0.031 0.000 2.069 340 N HA -0.186 4.555 4.740 0.001 0.000 0.191 340 N C 1.605 177.104 175.510 -0.019 0.000 1.031 340 N CA 1.424 54.459 53.050 -0.025 0.000 0.852 340 N CB -0.752 37.711 38.487 -0.039 0.000 1.018 340 N HN 0.351 nan 8.380 nan 0.000 0.423 341 N N 1.028 119.685 118.700 -0.072 0.000 2.166 341 N HA -0.064 4.676 4.740 0.001 0.000 0.186 341 N C 1.620 177.072 175.510 -0.097 0.000 1.019 341 N CA 0.444 53.445 53.050 -0.082 0.000 0.856 341 N CB -0.263 38.158 38.487 -0.111 0.000 0.993 341 N HN 0.218 nan 8.380 nan 0.000 0.426 342 I N 0.936 121.392 120.570 -0.190 0.000 2.361 342 I HA -0.219 3.952 4.170 0.001 0.000 0.251 342 I C 2.235 178.340 176.117 -0.019 0.000 1.133 342 I CA 1.053 62.254 61.300 -0.164 0.000 1.413 342 I CB -1.253 36.591 38.000 -0.260 0.000 1.073 342 I HN 0.337 nan 8.210 nan 0.000 0.424 343 H N 1.747 120.780 119.070 -0.062 0.000 2.387 343 H HA -0.021 4.536 4.556 0.002 0.000 0.299 343 H C 1.070 176.460 175.328 0.103 0.000 1.090 343 H CA 0.871 56.926 56.048 0.011 0.000 1.332 343 H CB 0.099 29.843 29.762 -0.029 0.000 1.386 343 H HN 0.150 nan 8.280 nan 0.000 0.516 344 L N -0.668 120.654 121.223 0.166 0.000 2.472 344 L HA 0.107 4.448 4.340 0.001 0.000 0.256 344 L C 1.839 178.698 176.870 -0.018 0.000 1.111 344 L CA 0.220 55.097 54.840 0.063 0.000 0.800 344 L CB 0.841 42.930 42.059 0.051 0.000 1.286 344 L HN 0.204 nan 8.230 nan 0.000 0.479 345 T N -1.787 112.721 114.554 -0.076 0.000 12.493 345 T HA -0.311 4.040 4.350 0.001 0.000 0.412 345 T C 1.521 176.167 174.700 -0.090 0.000 1.492 345 T CA 1.713 63.769 62.100 -0.074 0.000 2.445 345 T CB -1.362 67.477 68.868 -0.048 0.000 2.784 345 T HN 1.006 nan 8.240 nan 0.000 0.755 346 H N 0.653 119.642 119.070 -0.135 0.000 2.466 346 H HA -0.002 4.554 4.556 0.001 0.000 0.297 346 H C 2.068 177.314 175.328 -0.136 0.000 1.113 346 H CA 1.958 57.915 56.048 -0.152 0.000 1.273 346 H CB -0.349 29.273 29.762 -0.234 0.000 1.371 346 H HN 0.484 nan 8.280 nan 0.000 0.528 347 S N 0.469 115.797 115.700 -0.620 0.000 2.395 347 S HA 0.061 4.531 4.470 0.001 0.000 0.225 347 S C 2.455 176.943 174.600 -0.185 0.000 1.027 347 S CA 0.556 58.507 58.200 -0.415 0.000 0.965 347 S CB 0.006 62.927 63.200 -0.464 0.000 0.812 347 S HN 0.272 nan 8.310 nan 0.000 0.482 348 L N 1.244 122.371 121.223 -0.161 0.000 2.056 348 L HA -0.071 4.269 4.340 0.001 0.000 0.207 348 L C 2.516 179.359 176.870 -0.045 0.000 1.078 348 L CA 1.292 56.080 54.840 -0.085 0.000 0.749 348 L CB -0.408 41.608 42.059 -0.072 0.000 0.901 348 L HN 0.295 nan 8.230 nan 0.000 0.433 349 E N 0.313 120.493 120.200 -0.033 0.000 2.118 349 E HA -0.268 4.083 4.350 0.001 0.000 0.195 349 E C 2.016 178.628 176.600 0.020 0.000 0.992 349 E CA 1.409 57.815 56.400 0.009 0.000 0.804 349 E CB 0.112 29.831 29.700 0.032 0.000 0.741 349 E HN 0.440 nan 8.360 nan 0.000 0.458 350 E N -0.299 119.905 120.200 0.006 0.000 2.051 350 E HA -0.212 4.139 4.350 0.001 0.000 0.192 350 E C 2.223 178.829 176.600 0.010 0.000 0.991 350 E CA 1.213 57.624 56.400 0.018 0.000 0.799 350 E CB -0.299 29.407 29.700 0.009 0.000 0.748 350 E HN 0.413 nan 8.360 nan 0.000 0.449 351 C N 0.710 120.004 119.300 -0.010 0.000 2.403 351 C HA -0.149 4.312 4.460 0.001 0.000 0.277 351 C C 2.453 177.447 174.990 0.006 0.000 1.248 351 C CA 0.697 59.711 59.018 -0.007 0.000 1.762 351 C CB -1.025 26.702 27.740 -0.021 0.000 2.014 351 C HN 0.385 nan 8.230 nan 0.000 0.486 352 L N 0.352 121.581 121.223 0.010 0.000 2.005 352 L HA -0.088 4.253 4.340 0.001 0.000 0.207 352 L C 2.717 179.606 176.870 0.032 0.000 1.072 352 L CA 1.613 56.465 54.840 0.020 0.000 0.744 352 L CB -0.546 41.527 42.059 0.024 0.000 0.895 352 L HN 0.226 nan 8.230 nan 0.000 0.433 353 V N -0.364 119.576 119.914 0.043 0.000 2.594 353 V HA -0.259 3.862 4.120 0.001 0.000 0.253 353 V C 2.383 178.507 176.094 0.049 0.000 1.069 353 V CA 1.469 63.803 62.300 0.057 0.000 1.082 353 V CB -0.749 31.119 31.823 0.075 0.000 0.680 353 V HN 0.396 nan 8.190 nan 0.000 0.469 354 R N 0.428 120.950 120.500 0.037 0.000 2.285 354 R HA -0.089 4.252 4.340 0.001 0.000 0.213 354 R C 2.214 178.530 176.300 0.027 0.000 1.068 354 R CA 1.445 57.563 56.100 0.030 0.000 1.004 354 R CB -0.368 29.944 30.300 0.021 0.000 0.873 354 R HN 0.752 nan 8.270 nan 0.000 0.467 355 T N -3.477 111.093 114.554 0.027 0.000 3.160 355 T HA 0.006 4.356 4.350 0.001 0.000 0.257 355 T C 1.348 176.065 174.700 0.028 0.000 1.147 355 T CA 0.839 62.954 62.100 0.024 0.000 1.064 355 T CB 0.229 69.110 68.868 0.022 0.000 0.949 355 T HN -0.033 nan 8.240 nan 0.000 0.526 356 T N 1.245 115.820 114.554 0.035 0.000 3.060 356 T HA 0.260 4.611 4.350 0.001 0.000 0.249 356 T C 0.004 174.726 174.700 0.038 0.000 1.079 356 T CA -0.278 61.846 62.100 0.040 0.000 1.013 356 T CB 0.017 68.917 68.868 0.052 0.000 0.975 356 T HN 0.596 nan 8.240 nan 0.000 0.518 357 E N 0.000 120.220 120.200 0.034 0.000 2.725 357 E HA 0.000 4.351 4.350 0.001 0.000 0.291 357 E CA 0.000 56.418 56.400 0.030 0.000 0.976 357 E CB 0.000 29.716 29.700 0.027 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440