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 3clx_1_C DATA FIRST_RESID 256 DATA SEQUENCE LPRNPSMADY EARIFTFGTW IYSVNKEQLA RAGFYALGEG DKVKCFHCGG DATA SEQUENCE GLTDWKPSED PWEQHAKWYP GCKYLLEQKG QEYINNIHLT HSLEECLV 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 0.000 176.708 176.870 -0.270 0.000 1.165 256 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 256 L CB 0.000 42.079 42.059 0.034 0.000 0.961 257 P HA 0.216 nan 4.420 nan 0.000 0.269 257 P C 0.410 177.518 177.300 -0.320 0.000 1.209 257 P CA -0.235 62.430 63.100 -0.724 0.000 0.776 257 P CB 1.317 32.814 31.700 -0.339 0.000 0.876 258 R N 1.111 121.443 120.500 -0.280 0.000 2.210 258 R HA 0.058 4.399 4.340 0.000 0.000 0.203 258 R C 0.230 176.502 176.300 -0.047 0.000 1.010 258 R CA 0.590 56.620 56.100 -0.118 0.000 1.008 258 R CB -0.446 29.804 30.300 -0.085 0.000 0.923 258 R HN 0.529 nan 8.270 nan 0.000 0.469 259 N N 0.433 119.123 118.700 -0.017 0.000 2.750 259 N HA 0.161 4.901 4.740 0.000 0.000 0.253 259 N C -2.165 173.378 175.510 0.055 0.000 1.408 259 N CA -1.246 51.815 53.050 0.019 0.000 0.780 259 N CB 1.311 39.816 38.487 0.031 0.000 1.191 259 N HN -0.152 nan 8.380 nan 0.000 0.511 260 P HA -0.089 nan 4.420 nan 0.000 0.231 260 P C 0.734 178.009 177.300 -0.042 0.000 1.158 260 P CA 0.787 63.906 63.100 0.032 0.000 0.763 260 P CB 0.219 31.923 31.700 0.006 0.000 0.805 261 S N -1.222 114.432 115.700 -0.076 0.000 2.428 261 S HA 0.026 4.496 4.470 0.000 0.000 0.230 261 S C 1.673 176.153 174.600 -0.200 0.000 1.014 261 S CA 0.686 58.812 58.200 -0.123 0.000 0.957 261 S CB -0.689 62.441 63.200 -0.116 0.000 0.784 261 S HN 0.002 nan 8.310 nan 0.000 0.499 262 M N 1.024 120.469 119.600 -0.258 0.000 2.419 262 M HA 0.440 4.920 4.480 0.000 0.000 0.252 262 M C 1.832 177.811 176.300 -0.535 0.000 1.143 262 M CA 0.092 55.155 55.300 -0.394 0.000 0.985 262 M CB -0.547 31.633 32.600 -0.700 0.000 1.489 262 M HN 0.487 nan 8.290 nan 0.000 0.484 263 A N 0.171 122.694 122.820 -0.495 0.000 2.015 263 A HA -0.098 4.222 4.320 0.000 0.000 0.219 263 A C 0.964 178.150 177.584 -0.665 0.000 1.163 263 A CA 1.045 52.561 52.037 -0.869 0.000 0.646 263 A CB -0.327 18.535 19.000 -0.231 0.000 0.806 263 A HN 0.405 nan 8.150 nan 0.000 0.448 264 D N -1.728 118.453 120.400 -0.365 0.000 2.295 264 D HA 0.147 4.787 4.640 0.000 0.000 0.248 264 D C 0.798 177.001 176.300 -0.162 0.000 1.154 264 D CA -0.599 53.283 54.000 -0.196 0.000 0.857 264 D CB 0.418 41.143 40.800 -0.125 0.000 1.117 264 D HN 0.313 nan 8.370 nan 0.000 0.468 265 Y N 4.199 124.393 120.300 -0.178 0.000 2.062 265 Y HA -0.331 4.219 4.550 0.000 0.000 0.276 265 Y C 1.584 177.453 175.900 -0.051 0.000 1.189 265 Y CA 2.330 60.368 58.100 -0.103 0.000 1.130 265 Y CB 0.107 38.542 38.460 -0.041 0.000 0.959 265 Y HN 0.505 nan 8.280 nan 0.000 0.499 266 E N -0.031 120.142 120.200 -0.046 0.000 2.268 266 E HA -0.099 4.251 4.350 0.000 0.000 0.195 266 E C 2.185 178.715 176.600 -0.117 0.000 0.995 266 E CA 0.996 57.335 56.400 -0.101 0.000 0.836 266 E CB -0.380 29.332 29.700 0.020 0.000 0.763 266 E HN 0.583 nan 8.360 nan 0.000 0.491 267 A N 0.375 123.115 122.820 -0.134 0.000 2.066 267 A HA -0.099 4.221 4.320 0.000 0.000 0.218 267 A C 1.893 179.442 177.584 -0.058 0.000 1.157 267 A CA 0.952 52.918 52.037 -0.118 0.000 0.670 267 A CB -0.074 18.825 19.000 -0.170 0.000 0.804 267 A HN 0.061 nan 8.150 nan 0.000 0.453 268 R N -0.620 119.805 120.500 -0.124 0.000 2.090 268 R HA 0.039 4.380 4.340 0.000 0.000 0.219 268 R C 1.953 178.293 176.300 0.067 0.000 1.100 268 R CA 1.251 57.336 56.100 -0.024 0.000 0.991 268 R CB -0.454 29.819 30.300 -0.044 0.000 0.893 268 R HN 0.654 nan 8.270 nan 0.000 0.443 269 I N -1.174 119.290 120.570 -0.178 0.000 2.361 269 I HA -0.187 3.983 4.170 0.000 0.000 0.251 269 I C 2.084 178.272 176.117 0.118 0.000 1.133 269 I CA 1.208 62.469 61.300 -0.065 0.000 1.413 269 I CB -0.664 37.168 38.000 -0.281 0.000 1.073 269 I HN -0.070 nan 8.210 nan 0.000 0.424 270 F N 2.874 122.791 119.950 -0.055 0.000 2.087 270 F HA -0.330 4.197 4.527 0.000 0.000 0.299 270 F C 2.756 178.552 175.800 -0.007 0.000 1.100 270 F CA 2.488 60.472 58.000 -0.027 0.000 1.226 270 F CB -0.845 38.124 39.000 -0.052 0.000 0.983 270 F HN 0.320 nan 8.300 nan 0.000 0.479 271 T N -2.571 111.961 114.554 -0.037 0.000 2.977 271 T HA -0.210 4.141 4.350 0.000 0.000 0.271 271 T C 1.417 175.906 174.700 -0.352 0.000 1.105 271 T CA 0.943 62.916 62.100 -0.212 0.000 1.116 271 T CB -1.186 67.585 68.868 -0.161 0.000 0.878 271 T HN 0.220 nan 8.240 nan 0.000 0.509 272 F N 1.594 121.454 119.950 -0.149 0.000 2.701 272 F HA 0.487 5.015 4.527 0.000 0.000 0.295 272 F C 2.111 177.887 175.800 -0.040 0.000 1.165 272 F CA -0.700 57.221 58.000 -0.131 0.000 1.399 272 F CB -0.240 38.573 39.000 -0.312 0.000 0.996 272 F HN 0.256 nan 8.300 nan 0.000 0.513 273 G N -0.288 108.501 108.800 -0.020 0.000 2.408 273 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 273 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 273 G C 1.241 176.163 174.900 0.037 0.000 1.150 273 G CA 0.934 46.006 45.100 -0.047 0.000 0.776 273 G HN 0.304 nan 8.290 nan 0.000 0.542 274 T N -0.363 114.229 114.554 0.064 0.000 3.260 274 T HA 0.170 4.521 4.350 0.000 0.000 0.254 274 T C -0.163 174.647 174.700 0.184 0.000 0.951 274 T CA -0.654 61.492 62.100 0.077 0.000 0.918 274 T CB -0.107 68.774 68.868 0.022 0.000 1.098 274 T HN 0.326 nan 8.240 nan 0.000 0.563 275 W N 2.938 124.253 121.300 0.025 0.000 2.358 275 W HA 0.361 5.021 4.660 0.000 0.000 0.307 275 W C 0.460 176.956 176.519 -0.039 0.000 1.203 275 W CA -1.014 56.386 57.345 0.093 0.000 1.279 275 W CB 0.464 30.081 29.460 0.262 0.000 1.264 275 W HN 0.411 nan 8.180 nan 0.000 0.474 276 I N 3.075 123.297 120.570 -0.579 0.000 3.928 276 I HA 0.220 4.390 4.170 0.000 0.000 0.335 276 I C -0.779 174.860 176.117 -0.796 0.000 1.325 276 I CA -0.149 60.754 61.300 -0.662 0.000 1.107 276 I CB -0.254 37.312 38.000 -0.722 0.000 1.014 276 I HN 0.123 nan 8.210 nan 0.000 0.400 277 Y N 0.815 120.769 120.300 -0.576 0.000 2.519 277 Y HA 0.405 4.955 4.550 0.001 0.000 0.324 277 Y C 1.981 177.827 175.900 -0.090 0.000 1.214 277 Y CA -0.243 57.615 58.100 -0.404 0.000 1.260 277 Y CB 1.288 39.367 38.460 -0.635 0.000 1.311 277 Y HN 0.021 nan 8.280 nan 0.000 0.505 278 S N -0.950 114.846 115.700 0.161 0.000 2.402 278 S HA -0.035 4.436 4.470 0.000 0.000 0.229 278 S C 0.455 175.145 174.600 0.150 0.000 1.021 278 S CA 0.314 58.593 58.200 0.131 0.000 0.974 278 S CB -0.585 62.683 63.200 0.113 0.000 0.800 278 S HN 0.297 nan 8.310 nan 0.000 0.484 279 V N 4.264 124.290 119.914 0.186 0.000 2.439 279 V HA 0.162 4.282 4.120 0.000 0.000 0.271 279 V C 0.654 176.770 176.094 0.036 0.000 1.040 279 V CA -0.753 61.578 62.300 0.052 0.000 1.002 279 V CB 0.069 31.780 31.823 -0.188 0.000 1.000 279 V HN 0.518 nan 8.190 nan 0.000 0.477 280 N N 5.123 123.795 118.700 -0.047 0.000 2.365 280 N HA -0.058 4.682 4.740 0.000 0.000 0.265 280 N C 1.394 176.707 175.510 -0.328 0.000 1.288 280 N CA 0.217 53.207 53.050 -0.100 0.000 0.869 280 N CB 0.764 39.210 38.487 -0.067 0.000 1.071 280 N HN 0.823 nan 8.380 nan 0.000 0.480 281 K N 3.318 123.462 120.400 -0.426 0.000 2.097 281 K HA -0.154 4.166 4.320 0.000 0.000 0.205 281 K C 1.102 177.255 176.600 -0.744 0.000 1.050 281 K CA 1.272 56.981 56.287 -0.963 0.000 0.938 281 K CB -0.024 32.011 32.500 -0.776 0.000 0.718 281 K HN 0.432 nan 8.250 nan 0.000 0.442 282 E N 1.274 121.280 120.200 -0.324 0.000 2.110 282 E HA -0.154 4.196 4.350 0.000 0.000 0.193 282 E C 2.213 178.770 176.600 -0.071 0.000 0.988 282 E CA 1.437 57.773 56.400 -0.107 0.000 0.804 282 E CB -0.003 29.704 29.700 0.013 0.000 0.745 282 E HN 0.385 nan 8.360 nan 0.000 0.458 283 Q N 0.015 119.732 119.800 -0.137 0.000 2.020 283 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 283 Q C 2.287 178.182 176.000 -0.175 0.000 0.982 283 Q CA 1.059 56.802 55.803 -0.100 0.000 0.838 283 Q CB -0.155 28.536 28.738 -0.079 0.000 0.899 283 Q HN 0.280 nan 8.270 nan 0.000 0.423 284 L N 0.093 121.109 121.223 -0.345 0.000 2.013 284 L HA -0.287 4.053 4.340 0.000 0.000 0.212 284 L C 2.459 179.266 176.870 -0.105 0.000 1.073 284 L CA 1.317 55.971 54.840 -0.309 0.000 0.753 284 L CB -0.539 41.079 42.059 -0.735 0.000 0.890 284 L HN 0.273 nan 8.230 nan 0.000 0.432 285 A N -0.228 122.438 122.820 -0.256 0.000 1.902 285 A HA -0.208 4.112 4.320 0.000 0.000 0.217 285 A C 2.307 179.997 177.584 0.176 0.000 1.181 285 A CA 1.526 53.535 52.037 -0.048 0.000 0.623 285 A CB -0.486 18.355 19.000 -0.264 0.000 0.818 285 A HN 0.355 nan 8.150 nan 0.000 0.443 286 R N -0.494 120.153 120.500 0.245 0.000 2.120 286 R HA -0.058 4.282 4.340 0.000 0.000 0.234 286 R C 2.184 178.560 176.300 0.128 0.000 1.123 286 R CA 1.091 57.340 56.100 0.248 0.000 0.975 286 R CB -0.403 30.004 30.300 0.177 0.000 0.866 286 R HN 0.495 nan 8.270 nan 0.000 0.446 287 A N 0.016 122.666 122.820 -0.284 0.000 2.167 287 A HA 0.153 4.473 4.320 0.000 0.000 0.214 287 A C 1.418 178.762 177.584 -0.400 0.000 1.151 287 A CA 1.011 52.446 52.037 -1.005 0.000 0.735 287 A CB -0.018 18.397 19.000 -0.974 0.000 0.802 287 A HN 0.472 nan 8.150 nan 0.000 0.467 288 G N -2.481 106.227 108.800 -0.154 0.000 2.143 288 G HA2 -0.157 3.803 3.960 0.000 0.000 0.175 288 G HA3 -0.157 3.803 3.960 0.000 0.000 0.175 288 G C -0.196 174.607 174.900 -0.162 0.000 1.004 288 G CA -0.170 44.838 45.100 -0.154 0.000 0.671 288 G HN 0.265 nan 8.290 nan 0.000 0.512 289 F N 0.867 120.901 119.950 0.141 0.000 2.399 289 F HA 0.717 5.244 4.527 0.000 0.000 0.334 289 F C 0.616 176.604 175.800 0.313 0.000 1.097 289 F CA -1.235 56.861 58.000 0.159 0.000 1.076 289 F CB 0.961 40.008 39.000 0.078 0.000 1.162 289 F HN 0.278 nan 8.300 nan 0.000 0.495 290 Y N 0.311 120.782 120.300 0.285 0.000 2.524 290 Y HA 0.871 5.421 4.550 0.000 0.000 0.344 290 Y C -0.548 175.251 175.900 -0.167 0.000 1.012 290 Y CA -2.083 56.060 58.100 0.070 0.000 1.068 290 Y CB 0.786 39.255 38.460 0.015 0.000 1.249 290 Y HN 0.742 nan 8.280 nan 0.000 0.468 291 A N 3.182 125.626 122.820 -0.627 0.000 2.388 291 A HA 0.432 4.752 4.320 0.000 0.000 0.257 291 A C 0.058 177.511 177.584 -0.219 0.000 1.095 291 A CA -0.619 51.079 52.037 -0.565 0.000 0.791 291 A CB 0.042 18.550 19.000 -0.820 0.000 1.029 291 A HN 0.984 nan 8.150 nan 0.000 0.489 292 L N 2.152 123.295 121.223 -0.133 0.000 2.640 292 L HA 0.294 4.634 4.340 0.000 0.000 0.230 292 L C 1.435 178.303 176.870 -0.004 0.000 1.123 292 L CA 0.544 55.351 54.840 -0.056 0.000 0.900 292 L CB -0.234 41.780 42.059 -0.075 0.000 1.146 292 L HN 1.083 nan 8.230 nan 0.000 0.484 293 G N 1.687 110.495 108.800 0.014 0.000 2.350 293 G HA2 -0.310 3.650 3.960 0.000 0.000 0.298 293 G HA3 -0.310 3.650 3.960 0.000 0.000 0.298 293 G C 0.022 174.942 174.900 0.033 0.000 1.037 293 G CA 0.486 45.607 45.100 0.036 0.000 1.074 293 G HN 0.539 nan 8.290 nan 0.000 0.511 294 E N -0.217 120.008 120.200 0.042 0.000 2.649 294 E HA 0.484 4.834 4.350 0.000 0.000 0.310 294 E C 1.144 177.756 176.600 0.020 0.000 1.036 294 E CA 0.139 56.552 56.400 0.023 0.000 0.772 294 E CB -0.052 29.649 29.700 0.003 0.000 1.513 294 E HN 1.651 nan 8.360 nan 0.000 0.384 295 G N 4.547 113.369 108.800 0.038 0.000 2.591 295 G HA2 -0.385 3.575 3.960 0.000 0.000 0.298 295 G HA3 -0.385 3.575 3.960 0.000 0.000 0.298 295 G C 0.383 175.227 174.900 -0.092 0.000 1.195 295 G CA 0.694 45.810 45.100 0.027 0.000 0.989 295 G HN 0.705 nan 8.290 nan 0.000 0.551 296 D N 0.959 121.146 120.400 -0.354 0.000 2.424 296 D HA 0.242 4.883 4.640 0.000 0.000 0.220 296 D C 0.545 176.959 176.300 0.190 0.000 1.150 296 D CA -0.017 53.722 54.000 -0.435 0.000 0.831 296 D CB -0.088 40.134 40.800 -0.963 0.000 0.981 296 D HN 0.625 nan 8.370 nan 0.000 0.500 297 K N 0.622 121.077 120.400 0.091 0.000 2.416 297 K HA 0.319 4.639 4.320 0.000 0.000 0.283 297 K C 0.154 176.815 176.600 0.102 0.000 1.037 297 K CA -0.248 56.085 56.287 0.077 0.000 0.995 297 K CB 1.381 33.874 32.500 -0.011 0.000 0.938 297 K HN 0.131 nan 8.250 nan 0.000 0.475 298 V N -0.493 119.475 119.914 0.090 0.000 3.001 298 V HA 0.610 4.731 4.120 0.000 0.000 0.314 298 V C -0.685 175.375 176.094 -0.056 0.000 1.099 298 V CA -1.036 61.255 62.300 -0.015 0.000 0.989 298 V CB 2.018 33.891 31.823 0.082 0.000 1.040 298 V HN 0.681 nan 8.190 nan 0.000 0.434 299 K N 1.011 121.294 120.400 -0.196 0.000 2.426 299 K HA 0.635 4.955 4.320 0.000 0.000 0.251 299 K C -1.363 175.245 176.600 0.014 0.000 0.941 299 K CA -0.546 55.647 56.287 -0.157 0.000 0.808 299 K CB 2.141 34.414 32.500 -0.379 0.000 1.265 299 K HN 1.086 nan 8.250 nan 0.000 0.432 300 C N 5.086 124.423 119.300 0.061 0.000 2.415 300 C HA 0.275 4.735 4.460 0.000 0.000 0.369 300 C C 1.879 176.941 174.990 0.120 0.000 1.279 300 C CA -0.701 58.289 59.018 -0.046 0.000 1.886 300 C CB -1.379 26.189 27.740 -0.286 0.000 2.468 300 C HN 0.928 nan 8.230 nan 0.000 0.553 301 F N 3.942 123.988 119.950 0.161 0.000 2.202 301 F HA -0.085 4.443 4.527 0.001 0.000 0.301 301 F C 2.112 177.922 175.800 0.017 0.000 1.082 301 F CA 2.105 60.159 58.000 0.091 0.000 1.313 301 F CB -0.774 38.170 39.000 -0.094 0.000 1.024 301 F HN 0.814 nan 8.300 nan 0.000 0.495 302 H N 0.936 119.175 119.070 -1.385 0.000 2.300 302 H HA -0.060 4.496 4.556 0.000 0.000 0.312 302 H C 2.540 177.651 175.328 -0.363 0.000 1.057 302 H CA 2.142 57.578 56.048 -1.020 0.000 1.380 302 H CB -0.561 28.519 29.762 -1.136 0.000 1.424 302 H HN 0.478 nan 8.280 nan 0.000 0.534 303 C N -0.459 118.843 119.300 0.003 0.000 2.467 303 C HA 0.355 4.816 4.460 0.000 0.000 0.279 303 C C 1.997 176.942 174.990 -0.074 0.000 1.347 303 C CA 0.800 59.842 59.018 0.040 0.000 1.748 303 C CB -0.320 27.481 27.740 0.101 0.000 1.977 303 C HN 0.812 nan 8.230 nan 0.000 0.501 304 G N 0.008 108.739 108.800 -0.116 0.000 2.176 304 G HA2 0.059 4.019 3.960 0.000 0.000 0.232 304 G HA3 0.059 4.019 3.960 0.000 0.000 0.232 304 G C 0.407 175.162 174.900 -0.241 0.000 0.986 304 G CA 0.169 45.201 45.100 -0.113 0.000 0.643 304 G HN 1.262 nan 8.290 nan 0.000 0.522 305 G N 0.395 108.901 108.800 -0.491 0.000 2.378 305 G HA2 0.644 4.604 3.960 0.000 0.000 0.255 305 G HA3 0.644 4.604 3.960 0.000 0.000 0.255 305 G C 0.472 175.152 174.900 -0.366 0.000 1.270 305 G CA 0.652 45.100 45.100 -1.086 0.000 0.876 305 G HN 1.213 nan 8.290 nan 0.000 0.521 306 G N 0.682 109.404 108.800 -0.131 0.000 2.420 306 G HA2 0.598 4.558 3.960 0.000 0.000 0.331 306 G HA3 0.598 4.558 3.960 0.000 0.000 0.331 306 G C -0.786 174.158 174.900 0.072 0.000 1.168 306 G CA -0.566 44.541 45.100 0.012 0.000 0.936 306 G HN 0.473 nan 8.290 nan 0.000 0.479 307 L N 0.157 121.345 121.223 -0.058 0.000 2.256 307 L HA 0.779 5.119 4.340 0.000 0.000 0.261 307 L C 0.461 177.136 176.870 -0.324 0.000 1.022 307 L CA -0.713 53.960 54.840 -0.278 0.000 0.828 307 L CB 1.625 43.398 42.059 -0.478 0.000 1.374 307 L HN 0.623 nan 8.230 nan 0.000 0.436 308 T N -1.822 112.422 114.554 -0.517 0.000 2.896 308 T HA 0.452 4.803 4.350 0.000 0.000 0.297 308 T C -0.901 173.485 174.700 -0.524 0.000 1.108 308 T CA -0.533 61.331 62.100 -0.394 0.000 1.004 308 T CB 2.146 70.845 68.868 -0.282 0.000 1.159 308 T HN 0.554 nan 8.240 nan 0.000 0.499 309 D N 0.062 120.282 120.400 -0.300 0.000 2.775 309 D HA -0.113 4.527 4.640 0.000 0.000 0.235 309 D C -0.841 175.372 176.300 -0.145 0.000 1.120 309 D CA 0.477 54.359 54.000 -0.196 0.000 0.708 309 D CB -0.783 39.907 40.800 -0.182 0.000 1.084 309 D HN 0.576 nan 8.370 nan 0.000 0.434 310 W N 1.322 122.560 121.300 -0.104 0.000 2.231 310 W HA 0.085 4.746 4.660 0.000 0.000 0.341 310 W C 1.602 178.117 176.519 -0.007 0.000 1.298 310 W CA 0.185 57.512 57.345 -0.031 0.000 1.266 310 W CB 0.479 29.941 29.460 0.003 0.000 1.172 310 W HN -0.241 nan 8.180 nan 0.000 0.568 311 K N 3.636 124.183 120.400 0.244 0.000 2.139 311 K HA 0.260 4.580 4.320 0.000 0.000 0.243 311 K C -1.475 175.232 176.600 0.178 0.000 0.983 311 K CA -1.585 54.797 56.287 0.160 0.000 0.890 311 K CB 0.426 32.989 32.500 0.106 0.000 1.090 311 K HN 0.025 nan 8.250 nan 0.000 0.445 312 P HA -0.291 nan 4.420 nan 0.000 0.218 312 P C 0.593 177.966 177.300 0.121 0.000 1.018 312 P CA 1.982 65.148 63.100 0.110 0.000 1.016 312 P CB -0.005 31.743 31.700 0.080 0.000 0.748 313 S N -1.972 113.799 115.700 0.118 0.000 2.422 313 S HA 0.299 4.769 4.470 0.000 0.000 0.226 313 S C -0.078 174.611 174.600 0.147 0.000 1.242 313 S CA -0.715 57.556 58.200 0.117 0.000 1.231 313 S CB -0.464 62.789 63.200 0.088 0.000 1.067 313 S HN 0.044 nan 8.310 nan 0.000 0.462 314 E N 1.227 121.552 120.200 0.208 0.000 2.349 314 E HA 0.324 4.675 4.350 0.000 0.000 0.262 314 E C -0.916 175.852 176.600 0.280 0.000 1.088 314 E CA -0.431 56.133 56.400 0.274 0.000 0.899 314 E CB 0.713 30.642 29.700 0.382 0.000 1.044 314 E HN 0.599 nan 8.360 nan 0.000 0.420 315 D N 1.619 122.207 120.400 0.314 0.000 2.408 315 D HA 0.197 4.837 4.640 0.000 0.000 0.243 315 D C -2.084 174.448 176.300 0.387 0.000 1.075 315 D CA -2.146 52.025 54.000 0.286 0.000 0.832 315 D CB 1.552 42.519 40.800 0.278 0.000 1.162 315 D HN -0.018 nan 8.370 nan 0.000 0.515 316 P HA -0.158 nan 4.420 nan 0.000 0.215 316 P C 0.840 178.464 177.300 0.539 0.000 1.163 316 P CA 1.342 64.624 63.100 0.303 0.000 0.894 316 P CB 0.029 31.750 31.700 0.034 0.000 0.791 317 W N 0.098 121.677 121.300 0.465 0.000 2.358 317 W HA -0.138 4.522 4.660 0.000 0.000 0.303 317 W C 2.659 179.487 176.519 0.515 0.000 1.208 317 W CA 0.943 58.575 57.345 0.478 0.000 1.274 317 W CB -0.486 29.148 29.460 0.289 0.000 1.138 317 W HN 0.062 nan 8.180 nan 0.000 0.515 318 E N -0.085 120.521 120.200 0.677 0.000 2.118 318 E HA -0.273 4.077 4.350 0.000 0.000 0.195 318 E C 2.109 178.885 176.600 0.293 0.000 0.992 318 E CA 1.236 57.874 56.400 0.397 0.000 0.804 318 E CB 0.011 29.899 29.700 0.313 0.000 0.741 318 E HN 0.230 nan 8.360 nan 0.000 0.458 319 Q N -0.563 119.491 119.800 0.424 0.000 2.096 319 Q HA -0.139 4.201 4.340 0.000 0.000 0.197 319 Q C 1.972 178.286 176.000 0.523 0.000 0.964 319 Q CA 1.375 57.408 55.803 0.384 0.000 0.838 319 Q CB -0.636 28.342 28.738 0.400 0.000 0.906 319 Q HN 0.574 nan 8.270 nan 0.000 0.444 320 H N 0.397 119.844 119.070 0.629 0.000 2.319 320 H HA -0.149 4.407 4.556 0.000 0.000 0.297 320 H C 1.825 177.471 175.328 0.530 0.000 1.097 320 H CA 1.553 58.049 56.048 0.747 0.000 1.285 320 H CB 0.302 30.509 29.762 0.742 0.000 1.368 320 H HN 0.304 nan 8.280 nan 0.000 0.495 321 A N 0.571 123.737 122.820 0.576 0.000 1.929 321 A HA -0.115 4.205 4.320 0.000 0.000 0.216 321 A C 2.234 179.881 177.584 0.105 0.000 1.176 321 A CA 1.244 53.468 52.037 0.312 0.000 0.628 321 A CB -0.372 18.744 19.000 0.195 0.000 0.816 321 A HN 0.401 nan 8.150 nan 0.000 0.444 322 K N -1.352 118.967 120.400 -0.136 0.000 2.032 322 K HA -0.197 4.123 4.320 0.000 0.000 0.209 322 K C 1.714 178.039 176.600 -0.457 0.000 1.048 322 K CA 1.949 57.852 56.287 -0.640 0.000 0.927 322 K CB -0.219 31.745 32.500 -0.894 0.000 0.712 322 K HN 0.717 nan 8.250 nan 0.000 0.441 323 W N -1.327 119.923 121.300 -0.083 0.000 2.699 323 W HA 0.103 4.763 4.660 0.000 0.000 0.265 323 W C 0.317 176.551 176.519 -0.475 0.000 1.210 323 W CA -0.365 56.776 57.345 -0.339 0.000 1.414 323 W CB 0.357 29.462 29.460 -0.592 0.000 1.043 323 W HN -0.071 nan 8.180 nan 0.000 0.599 324 Y N 1.531 122.103 120.300 0.453 0.000 2.635 324 Y HA 0.258 4.808 4.550 0.000 0.000 0.373 324 Y C -1.664 174.429 175.900 0.323 0.000 1.000 324 Y CA -1.994 56.331 58.100 0.375 0.000 1.219 324 Y CB 0.190 38.896 38.460 0.411 0.000 1.294 324 Y HN -0.175 nan 8.280 nan 0.000 0.612 325 P HA 0.010 nan 4.420 nan 0.000 0.241 325 P C 1.190 178.580 177.300 0.151 0.000 1.191 325 P CA 0.822 64.054 63.100 0.220 0.000 0.771 325 P CB 0.491 32.278 31.700 0.146 0.000 0.929 326 G N -0.390 108.515 108.800 0.174 0.000 3.434 326 G HA2 0.065 4.025 3.960 0.000 0.000 0.258 326 G HA3 0.065 4.025 3.960 0.000 0.000 0.258 326 G C 0.014 174.989 174.900 0.124 0.000 1.128 326 G CA -0.082 45.089 45.100 0.119 0.000 0.792 326 G HN 0.399 nan 8.290 nan 0.000 0.539 327 C N 1.003 120.395 119.300 0.154 0.000 2.394 327 C HA 0.555 5.016 4.460 0.000 0.000 0.362 327 C C 1.689 176.681 174.990 0.002 0.000 1.268 327 C CA -0.824 58.266 59.018 0.120 0.000 1.828 327 C CB 0.676 28.550 27.740 0.223 0.000 2.442 327 C HN 0.346 nan 8.230 nan 0.000 0.549 328 K N 3.304 123.656 120.400 -0.079 0.000 2.209 328 K HA -0.093 4.227 4.320 0.000 0.000 0.204 328 K C 1.316 177.749 176.600 -0.278 0.000 1.048 328 K CA 1.534 57.716 56.287 -0.174 0.000 0.940 328 K CB -0.599 31.820 32.500 -0.135 0.000 0.729 328 K HN 0.922 nan 8.250 nan 0.000 0.451 329 Y N 0.864 120.827 120.300 -0.562 0.000 2.114 329 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 329 Y C 1.947 177.797 175.900 -0.083 0.000 1.143 329 Y CA 1.400 59.308 58.100 -0.319 0.000 1.135 329 Y CB -0.644 37.681 38.460 -0.225 0.000 0.980 329 Y HN 0.015 nan 8.280 nan 0.000 0.499 330 L N 0.037 121.217 121.223 -0.073 0.000 1.997 330 L HA -0.254 4.086 4.340 0.000 0.000 0.216 330 L C 2.285 179.046 176.870 -0.182 0.000 1.074 330 L CA 2.078 56.872 54.840 -0.077 0.000 0.763 330 L CB -1.420 40.602 42.059 -0.061 0.000 0.890 330 L HN 0.428 nan 8.230 nan 0.000 0.434 331 L N 0.203 121.350 121.223 -0.127 0.000 1.933 331 L HA -0.277 4.063 4.340 0.000 0.000 0.220 331 L C 2.651 179.418 176.870 -0.171 0.000 1.078 331 L CA 2.444 57.214 54.840 -0.116 0.000 0.773 331 L CB -1.236 40.781 42.059 -0.071 0.000 0.890 331 L HN 0.633 nan 8.230 nan 0.000 0.434 332 E N -1.345 118.753 120.200 -0.170 0.000 2.253 332 E HA -0.304 4.046 4.350 0.000 0.000 0.202 332 E C 1.778 178.237 176.600 -0.235 0.000 1.014 332 E CA 1.657 57.958 56.400 -0.165 0.000 0.823 332 E CB 0.025 29.651 29.700 -0.124 0.000 0.736 332 E HN 0.623 nan 8.360 nan 0.000 0.478 333 Q N -1.030 118.555 119.800 -0.358 0.000 2.373 333 Q HA 0.064 4.404 4.340 0.000 0.000 0.210 333 Q C 1.468 177.141 176.000 -0.546 0.000 0.913 333 Q CA 0.568 56.094 55.803 -0.462 0.000 0.911 333 Q CB 0.648 29.018 28.738 -0.613 0.000 1.040 333 Q HN 0.156 nan 8.270 nan 0.000 0.521 334 K N -1.019 119.077 120.400 -0.507 0.000 2.544 334 K HA 0.258 4.578 4.320 0.000 0.000 0.213 334 K C 0.500 176.960 176.600 -0.232 0.000 1.392 334 K CA 0.769 56.739 56.287 -0.529 0.000 0.980 334 K CB 1.836 33.853 32.500 -0.804 0.000 1.177 334 K HN 0.198 nan 8.250 nan 0.000 0.570 335 G N 2.128 110.841 108.800 -0.146 0.000 2.712 335 G HA2 -0.254 3.706 3.960 0.000 0.000 0.686 335 G HA3 -0.254 3.706 3.960 0.000 0.000 0.686 335 G C 0.261 175.158 174.900 -0.004 0.000 1.321 335 G CA 0.041 45.100 45.100 -0.067 0.000 0.813 335 G HN 0.084 nan 8.290 nan 0.000 0.599 336 Q N -0.199 119.595 119.800 -0.010 0.000 2.170 336 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 336 Q C 2.410 178.414 176.000 0.005 0.000 0.976 336 Q CA 2.612 58.414 55.803 -0.002 0.000 0.858 336 Q CB -0.028 28.702 28.738 -0.013 0.000 0.907 336 Q HN 0.662 nan 8.270 nan 0.000 0.433 337 E N -1.129 119.078 120.200 0.012 0.000 2.208 337 E HA -0.156 4.194 4.350 0.000 0.000 0.193 337 E C 1.613 178.231 176.600 0.029 0.000 0.988 337 E CA 0.645 57.052 56.400 0.011 0.000 0.828 337 E CB -0.382 29.323 29.700 0.008 0.000 0.763 337 E HN 0.490 nan 8.360 nan 0.000 0.478 338 Y N 1.541 121.802 120.300 -0.065 0.000 2.224 338 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 338 Y C 2.030 177.909 175.900 -0.036 0.000 1.146 338 Y CA 1.253 59.311 58.100 -0.069 0.000 1.182 338 Y CB -0.216 38.167 38.460 -0.129 0.000 0.983 338 Y HN -0.087 nan 8.280 nan 0.000 0.524 339 I N -0.082 120.426 120.570 -0.103 0.000 2.193 339 I HA -0.294 3.877 4.170 0.000 0.000 0.240 339 I C 1.939 178.010 176.117 -0.076 0.000 1.084 339 I CA 1.204 62.437 61.300 -0.113 0.000 1.365 339 I CB -0.615 37.397 38.000 0.020 0.000 1.064 339 I HN 0.163 nan 8.210 nan 0.000 0.410 340 N N 1.292 119.962 118.700 -0.051 0.000 2.132 340 N HA -0.264 4.476 4.740 0.000 0.000 0.191 340 N C 1.589 177.064 175.510 -0.059 0.000 1.015 340 N CA 1.805 54.831 53.050 -0.040 0.000 0.864 340 N CB -0.834 37.633 38.487 -0.034 0.000 1.006 340 N HN 0.423 nan 8.380 nan 0.000 0.430 341 N N 0.199 118.829 118.700 -0.116 0.000 2.142 341 N HA -0.022 4.718 4.740 0.000 0.000 0.186 341 N C 1.512 176.920 175.510 -0.171 0.000 1.023 341 N CA 0.674 53.650 53.050 -0.123 0.000 0.852 341 N CB 0.067 38.483 38.487 -0.117 0.000 0.998 341 N HN 0.026 nan 8.380 nan 0.000 0.424 342 I N 0.868 121.248 120.570 -0.316 0.000 2.163 342 I HA -0.275 3.895 4.170 0.000 0.000 0.243 342 I C 1.991 177.838 176.117 -0.449 0.000 1.085 342 I CA 1.581 62.631 61.300 -0.416 0.000 1.347 342 I CB -1.663 35.996 38.000 -0.567 0.000 1.044 342 I HN 0.419 nan 8.210 nan 0.000 0.408 343 H N 0.517 119.404 119.070 -0.304 0.000 2.357 343 H HA -0.030 4.527 4.556 0.001 0.000 0.301 343 H C 2.519 177.770 175.328 -0.128 0.000 1.082 343 H CA 1.148 57.047 56.048 -0.248 0.000 1.342 343 H CB -0.047 29.596 29.762 -0.198 0.000 1.389 343 H HN 0.267 nan 8.280 nan 0.000 0.511 344 L N 0.305 121.537 121.223 0.015 0.000 2.042 344 L HA -0.192 4.148 4.340 0.000 0.000 0.210 344 L C 2.639 179.518 176.870 0.015 0.000 1.076 344 L CA 1.431 56.275 54.840 0.008 0.000 0.749 344 L CB -0.566 41.489 42.059 -0.006 0.000 0.893 344 L HN 0.254 nan 8.230 nan 0.000 0.432 345 T N -1.954 112.611 114.554 0.017 0.000 2.622 345 T HA -0.237 4.114 4.350 0.000 0.000 0.266 345 T C 1.752 176.512 174.700 0.100 0.000 1.047 345 T CA 1.532 63.669 62.100 0.062 0.000 1.159 345 T CB -0.525 68.407 68.868 0.108 0.000 0.863 345 T HN 0.465 nan 8.240 nan 0.000 0.422 346 H N 0.612 119.619 119.070 -0.105 0.000 2.353 346 H HA -0.015 4.541 4.556 0.001 0.000 0.300 346 H C 2.745 178.028 175.328 -0.075 0.000 1.090 346 H CA 1.145 57.126 56.048 -0.111 0.000 1.327 346 H CB -0.069 29.578 29.762 -0.191 0.000 1.383 346 H HN 0.266 nan 8.280 nan 0.000 0.508 347 S N 0.651 116.397 115.700 0.076 0.000 2.399 347 S HA -0.105 4.365 4.470 0.000 0.000 0.231 347 S C 2.157 176.768 174.600 0.018 0.000 1.022 347 S CA 0.569 58.791 58.200 0.036 0.000 0.983 347 S CB -0.110 63.108 63.200 0.030 0.000 0.803 347 S HN 0.304 nan 8.310 nan 0.000 0.480 348 L N 0.957 122.189 121.223 0.016 0.000 2.068 348 L HA -0.032 4.308 4.340 0.000 0.000 0.204 348 L C 2.574 179.440 176.870 -0.006 0.000 1.076 348 L CA 1.400 56.242 54.840 0.004 0.000 0.753 348 L CB -0.441 41.620 42.059 0.004 0.000 0.910 348 L HN 0.362 nan 8.230 nan 0.000 0.439 349 E N 0.146 120.337 120.200 -0.015 0.000 2.049 349 E HA -0.349 4.002 4.350 0.000 0.000 0.198 349 E C 1.911 178.494 176.600 -0.029 0.000 1.007 349 E CA 1.938 58.317 56.400 -0.035 0.000 0.809 349 E CB 0.005 29.659 29.700 -0.076 0.000 0.749 349 E HN 0.380 nan 8.360 nan 0.000 0.450 350 E N 0.382 120.567 120.200 -0.024 0.000 2.023 350 E HA -0.233 4.117 4.350 0.000 0.000 0.196 350 E C 2.138 178.733 176.600 -0.009 0.000 1.003 350 E CA 1.586 57.977 56.400 -0.016 0.000 0.809 350 E CB -0.872 28.825 29.700 -0.006 0.000 0.755 350 E HN 0.459 nan 8.360 nan 0.000 0.449 351 C N -0.141 119.157 119.300 -0.004 0.000 2.376 351 C HA -0.168 4.292 4.460 0.000 0.000 0.275 351 C C 2.521 177.508 174.990 -0.005 0.000 1.200 351 C CA 1.091 60.108 59.018 -0.003 0.000 1.756 351 C CB -1.283 26.457 27.740 -0.001 0.000 2.050 351 C HN 0.515 nan 8.230 nan 0.000 0.460 352 L N 0.800 122.019 121.223 -0.007 0.000 2.079 352 L HA 0.002 4.342 4.340 0.000 0.000 0.210 352 L C 1.711 178.576 176.870 -0.008 0.000 1.081 352 L CA 1.281 56.116 54.840 -0.008 0.000 0.752 352 L CB -1.210 40.844 42.059 -0.009 0.000 0.896 352 L HN 0.264 nan 8.230 nan 0.000 0.433 353 V N 0.000 119.908 119.914 -0.011 0.000 2.409 353 V HA 0.000 4.120 4.120 0.000 0.000 0.244 353 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 353 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 353 V HN 0.000 nan 8.190 nan 0.000 0.556