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 1xb1_1_C DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIHL 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.576 175.510 0.109 0.000 1.280 255 N CA 0.000 53.121 53.050 0.119 0.000 0.885 255 N CB 0.000 38.574 38.487 0.144 0.000 1.341 256 L N 2.094 123.341 121.223 0.040 0.000 2.431 256 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 256 L C -2.121 174.569 176.870 -0.300 0.000 0.978 256 L CA -1.668 53.126 54.840 -0.077 0.000 0.822 256 L CB 2.802 44.840 42.059 -0.035 0.000 1.310 256 L HN 0.195 nan 8.230 nan 0.000 0.409 257 P HA 0.172 nan 4.420 nan 0.000 0.271 257 P C -0.072 177.090 177.300 -0.231 0.000 1.216 257 P CA -0.499 62.203 63.100 -0.662 0.000 0.776 257 P CB 1.205 32.641 31.700 -0.439 0.000 0.881 258 R N 1.512 121.915 120.500 -0.163 0.000 2.115 258 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 258 R C 0.766 177.072 176.300 0.010 0.000 1.111 258 R CA 0.989 57.062 56.100 -0.046 0.000 0.976 258 R CB -0.549 29.742 30.300 -0.016 0.000 0.870 258 R HN 0.517 nan 8.270 nan 0.000 0.445 259 N N 0.593 119.329 118.700 0.060 0.000 2.841 259 N HA 0.119 4.859 4.740 -0.000 0.000 0.257 259 N C -2.033 173.534 175.510 0.096 0.000 1.396 259 N CA -1.911 51.185 53.050 0.077 0.000 0.823 259 N CB 1.187 39.740 38.487 0.109 0.000 1.162 259 N HN -0.121 nan 8.380 nan 0.000 0.503 260 P HA -0.174 nan 4.420 nan 0.000 0.217 260 P C 1.078 178.366 177.300 -0.020 0.000 1.148 260 P CA 1.206 64.332 63.100 0.042 0.000 0.834 260 P CB 0.122 31.829 31.700 0.011 0.000 0.783 261 S N -1.958 113.707 115.700 -0.059 0.000 2.507 261 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 261 S C 1.493 175.985 174.600 -0.180 0.000 0.988 261 S CA 0.643 58.776 58.200 -0.110 0.000 0.944 261 S CB -0.765 62.366 63.200 -0.114 0.000 0.762 261 S HN -0.002 nan 8.310 nan 0.000 0.526 262 M N 1.822 121.302 119.600 -0.200 0.000 2.756 262 M HA 0.270 4.750 4.480 -0.000 0.000 0.320 262 M C 0.760 176.720 176.300 -0.567 0.000 1.245 262 M CA 0.110 55.225 55.300 -0.307 0.000 0.972 262 M CB -0.504 31.892 32.600 -0.340 0.000 1.327 262 M HN 0.228 nan 8.290 nan 0.000 0.505 263 T N -0.035 114.199 114.554 -0.534 0.000 2.857 263 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 263 T C 1.160 175.501 174.700 -0.599 0.000 1.048 263 T CA 0.966 62.576 62.100 -0.816 0.000 1.139 263 T CB 0.063 68.763 68.868 -0.280 0.000 0.874 263 T HN 0.577 nan 8.240 nan 0.000 0.455 264 G N -0.616 107.991 108.800 -0.323 0.000 2.444 264 G HA2 0.362 4.322 3.960 -0.000 0.000 0.268 264 G HA3 0.362 4.322 3.960 -0.000 0.000 0.268 264 G C 0.254 175.084 174.900 -0.117 0.000 1.203 264 G CA -0.557 44.446 45.100 -0.161 0.000 0.835 264 G HN 0.240 nan 8.290 nan 0.000 0.543 265 Y N 1.263 121.491 120.300 -0.121 0.000 2.145 265 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 265 Y C 2.547 178.417 175.900 -0.051 0.000 1.145 265 Y CA 2.471 60.528 58.100 -0.072 0.000 1.148 265 Y CB -0.010 38.435 38.460 -0.026 0.000 0.981 265 Y HN 0.590 nan 8.280 nan 0.000 0.507 266 E N 0.618 120.723 120.200 -0.158 0.000 2.058 266 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 266 E C 2.417 178.887 176.600 -0.217 0.000 0.997 266 E CA 1.601 57.859 56.400 -0.237 0.000 0.801 266 E CB -0.802 28.853 29.700 -0.075 0.000 0.746 266 E HN 0.557 nan 8.360 nan 0.000 0.450 267 A N 0.730 123.452 122.820 -0.164 0.000 1.978 267 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 267 A C 2.022 179.502 177.584 -0.172 0.000 1.170 267 A CA 1.649 53.590 52.037 -0.160 0.000 0.636 267 A CB -0.330 18.569 19.000 -0.168 0.000 0.810 267 A HN 0.086 nan 8.150 nan 0.000 0.448 268 R N -1.212 119.184 120.500 -0.172 0.000 2.100 268 R HA 0.190 4.530 4.340 -0.000 0.000 0.220 268 R C 2.093 178.393 176.300 -0.001 0.000 1.091 268 R CA 0.656 56.718 56.100 -0.063 0.000 0.986 268 R CB -0.379 29.930 30.300 0.016 0.000 0.888 268 R HN 0.496 nan 8.270 nan 0.000 0.444 269 L N 1.054 122.156 121.223 -0.201 0.000 2.046 269 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 269 L C 2.319 179.187 176.870 -0.003 0.000 1.077 269 L CA 1.273 56.015 54.840 -0.164 0.000 0.747 269 L CB -0.188 41.562 42.059 -0.514 0.000 0.896 269 L HN 0.222 nan 8.230 nan 0.000 0.432 270 I N -0.047 120.477 120.570 -0.077 0.000 2.800 270 I HA -0.279 3.891 4.170 -0.000 0.000 0.266 270 I C 2.103 178.198 176.117 -0.036 0.000 1.249 270 I CA 1.503 62.776 61.300 -0.045 0.000 1.458 270 I CB 0.055 38.014 38.000 -0.068 0.000 1.093 270 I HN 0.434 nan 8.210 nan 0.000 0.466 271 T N -3.207 111.301 114.554 -0.075 0.000 3.081 271 T HA 0.004 4.354 4.350 -0.000 0.000 0.255 271 T C 0.948 175.490 174.700 -0.263 0.000 1.113 271 T CA 0.353 62.344 62.100 -0.182 0.000 1.082 271 T CB -0.424 68.284 68.868 -0.266 0.000 0.939 271 T HN 0.271 nan 8.240 nan 0.000 0.506 272 F N 1.413 121.337 119.950 -0.043 0.000 2.639 272 F HA 0.503 5.030 4.527 -0.000 0.000 0.300 272 F C 2.171 178.017 175.800 0.077 0.000 1.109 272 F CA -0.887 57.111 58.000 -0.004 0.000 1.335 272 F CB -0.097 38.744 39.000 -0.265 0.000 1.014 272 F HN 0.242 nan 8.300 nan 0.000 0.537 273 G N -0.224 108.671 108.800 0.159 0.000 2.475 273 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 273 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 273 G C 1.115 176.095 174.900 0.134 0.000 1.125 273 G CA 1.310 46.478 45.100 0.112 0.000 0.755 273 G HN 0.296 nan 8.290 nan 0.000 0.565 274 T N -0.190 114.464 114.554 0.166 0.000 3.448 274 T HA 0.148 4.498 4.350 -0.000 0.000 0.271 274 T C -0.330 174.496 174.700 0.210 0.000 1.002 274 T CA -0.808 61.375 62.100 0.139 0.000 0.995 274 T CB -0.052 68.859 68.868 0.071 0.000 1.153 274 T HN 0.376 nan 8.240 nan 0.000 0.510 275 W N 2.787 124.138 121.300 0.086 0.000 2.469 275 W HA 0.144 4.804 4.660 -0.000 0.000 0.321 275 W C 0.438 176.961 176.519 0.007 0.000 1.415 275 W CA -0.352 57.077 57.345 0.139 0.000 1.308 275 W CB 0.348 29.981 29.460 0.288 0.000 1.368 275 W HN 0.393 nan 8.180 nan 0.000 0.546 276 M N 5.489 124.758 119.600 -0.553 0.000 2.541 276 M HA -0.030 4.450 4.480 -0.000 0.000 0.252 276 M C -0.361 175.373 176.300 -0.943 0.000 1.125 276 M CA 0.661 55.534 55.300 -0.712 0.000 1.091 276 M CB -0.137 31.964 32.600 -0.832 0.000 1.420 276 M HN 0.242 nan 8.290 nan 0.000 0.486 277 Y N -0.782 118.987 120.300 -0.885 0.000 2.408 277 Y HA 0.221 4.771 4.550 -0.000 0.000 0.324 277 Y C 1.712 177.512 175.900 -0.167 0.000 1.302 277 Y CA -0.472 57.289 58.100 -0.565 0.000 1.384 277 Y CB 0.513 38.554 38.460 -0.697 0.000 1.367 277 Y HN -0.134 nan 8.280 nan 0.000 0.525 278 S N -0.414 115.379 115.700 0.155 0.000 2.406 278 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 278 S C 0.311 175.036 174.600 0.209 0.000 1.030 278 S CA 0.070 58.362 58.200 0.155 0.000 0.958 278 S CB -0.100 63.169 63.200 0.116 0.000 0.811 278 S HN 0.347 nan 8.310 nan 0.000 0.489 279 V N 4.042 124.113 119.914 0.260 0.000 2.584 279 V HA -0.052 4.068 4.120 -0.000 0.000 0.303 279 V C 0.490 176.653 176.094 0.115 0.000 1.035 279 V CA -0.332 62.060 62.300 0.154 0.000 1.172 279 V CB -0.761 31.082 31.823 0.033 0.000 0.896 279 V HN 0.391 nan 8.190 nan 0.000 0.486 280 N N 4.491 123.184 118.700 -0.012 0.000 2.386 280 N HA -0.053 4.687 4.740 -0.000 0.000 0.273 280 N C 1.383 176.697 175.510 -0.327 0.000 1.331 280 N CA 0.361 53.358 53.050 -0.088 0.000 0.891 280 N CB 0.465 38.913 38.487 -0.064 0.000 1.139 280 N HN 0.785 nan 8.380 nan 0.000 0.487 281 K N 2.351 122.485 120.400 -0.442 0.000 2.097 281 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 281 K C 0.875 177.000 176.600 -0.791 0.000 1.049 281 K CA 1.366 57.033 56.287 -1.032 0.000 0.933 281 K CB -0.009 31.959 32.500 -0.888 0.000 0.717 281 K HN 0.437 nan 8.250 nan 0.000 0.442 282 E N 1.509 121.500 120.200 -0.348 0.000 2.051 282 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 282 E C 2.162 178.702 176.600 -0.100 0.000 0.991 282 E CA 1.514 57.845 56.400 -0.115 0.000 0.799 282 E CB -0.116 29.591 29.700 0.011 0.000 0.748 282 E HN 0.411 nan 8.360 nan 0.000 0.449 283 Q N -0.151 119.554 119.800 -0.159 0.000 2.170 283 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 283 Q C 2.095 177.972 176.000 -0.204 0.000 0.976 283 Q CA 0.841 56.568 55.803 -0.126 0.000 0.858 283 Q CB -0.039 28.645 28.738 -0.089 0.000 0.907 283 Q HN 0.296 nan 8.270 nan 0.000 0.433 284 L N -0.499 120.503 121.223 -0.370 0.000 2.072 284 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 284 L C 2.417 179.203 176.870 -0.140 0.000 1.079 284 L CA 0.831 55.465 54.840 -0.342 0.000 0.752 284 L CB -0.446 41.144 42.059 -0.781 0.000 0.906 284 L HN 0.201 nan 8.230 nan 0.000 0.436 285 A N 0.231 122.921 122.820 -0.217 0.000 1.873 285 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 285 A C 2.329 180.006 177.584 0.155 0.000 1.186 285 A CA 1.301 53.358 52.037 0.033 0.000 0.616 285 A CB -0.470 18.504 19.000 -0.044 0.000 0.823 285 A HN 0.293 nan 8.150 nan 0.000 0.442 286 R N -0.383 120.218 120.500 0.169 0.000 2.127 286 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 286 R C 1.865 178.138 176.300 -0.046 0.000 1.134 286 R CA 1.154 57.312 56.100 0.098 0.000 0.975 286 R CB -0.416 29.887 30.300 0.005 0.000 0.865 286 R HN 0.472 nan 8.270 nan 0.000 0.447 287 A N -0.114 122.451 122.820 -0.424 0.000 2.302 287 A HA 0.299 4.619 4.320 -0.000 0.000 0.219 287 A C 1.324 178.517 177.584 -0.652 0.000 1.243 287 A CA 0.623 51.919 52.037 -1.235 0.000 0.856 287 A CB -0.058 18.143 19.000 -1.331 0.000 0.893 287 A HN 0.458 nan 8.150 nan 0.000 0.491 288 G N -1.733 106.959 108.800 -0.180 0.000 2.195 288 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 288 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 288 G C 0.000 174.851 174.900 -0.082 0.000 0.984 288 G CA 0.129 45.161 45.100 -0.114 0.000 0.633 288 G HN 0.331 nan 8.290 nan 0.000 0.525 289 F N 0.808 120.790 119.950 0.053 0.000 2.382 289 F HA 0.689 5.216 4.527 -0.000 0.000 0.331 289 F C 0.600 176.512 175.800 0.186 0.000 1.121 289 F CA -0.653 57.357 58.000 0.016 0.000 1.183 289 F CB 0.632 39.604 39.000 -0.048 0.000 1.207 289 F HN 0.329 nan 8.300 nan 0.000 0.555 290 Y N -0.486 119.991 120.300 0.295 0.000 2.479 290 Y HA 0.776 5.326 4.550 0.000 0.000 0.338 290 Y C -0.717 175.001 175.900 -0.304 0.000 1.055 290 Y CA -2.532 55.570 58.100 0.003 0.000 1.023 290 Y CB 0.308 38.751 38.460 -0.029 0.000 1.287 290 Y HN 0.823 nan 8.280 nan 0.000 0.447 291 A N 3.896 126.177 122.820 -0.899 0.000 2.540 291 A HA 0.325 4.645 4.320 -0.000 0.000 0.239 291 A C 0.453 177.968 177.584 -0.116 0.000 1.061 291 A CA 0.049 51.691 52.037 -0.659 0.000 0.758 291 A CB -0.162 18.265 19.000 -0.956 0.000 0.991 291 A HN 0.984 nan 8.150 nan 0.000 0.502 292 I N 0.974 121.543 120.570 -0.002 0.000 2.899 292 I HA 0.248 4.418 4.170 -0.000 0.000 0.257 292 I C 1.873 178.032 176.117 0.070 0.000 1.115 292 I CA 1.242 62.578 61.300 0.060 0.000 1.451 292 I CB 0.169 38.193 38.000 0.040 0.000 1.251 292 I HN 0.873 nan 8.210 nan 0.000 0.456 293 G N 0.135 108.994 108.800 0.099 0.000 2.624 293 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.190 293 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.190 293 G C 0.308 175.258 174.900 0.083 0.000 1.008 293 G CA -0.414 44.741 45.100 0.091 0.000 0.731 293 G HN 0.298 nan 8.290 nan 0.000 0.478 294 Q N 1.163 121.006 119.800 0.071 0.000 2.303 294 Q HA 0.507 4.847 4.340 -0.000 0.000 0.257 294 Q C 0.711 176.743 176.000 0.052 0.000 0.941 294 Q CA -0.308 55.526 55.803 0.051 0.000 0.931 294 Q CB 0.687 29.443 28.738 0.030 0.000 1.215 294 Q HN 0.302 nan 8.270 nan 0.000 0.437 295 E N 1.964 122.197 120.200 0.056 0.000 3.492 295 E HA -0.267 4.083 4.350 -0.000 0.000 0.303 295 E C -0.269 176.304 176.600 -0.046 0.000 1.507 295 E CA 1.764 58.182 56.400 0.031 0.000 2.055 295 E CB -0.656 29.029 29.700 -0.025 0.000 1.950 295 E HN 1.032 nan 8.360 nan 0.000 0.470 296 D N 1.095 121.304 120.400 -0.318 0.000 2.587 296 D HA 0.087 4.727 4.640 -0.000 0.000 0.233 296 D C 0.275 176.647 176.300 0.120 0.000 1.213 296 D CA -0.139 53.568 54.000 -0.489 0.000 0.827 296 D CB -0.259 39.817 40.800 -1.207 0.000 1.006 296 D HN 0.224 nan 8.370 nan 0.000 0.490 297 K N 1.206 121.672 120.400 0.110 0.000 2.416 297 K HA 0.217 4.537 4.320 -0.000 0.000 0.283 297 K C -0.104 176.583 176.600 0.145 0.000 1.037 297 K CA -0.399 55.960 56.287 0.120 0.000 0.995 297 K CB 0.857 33.382 32.500 0.041 0.000 0.938 297 K HN 0.088 nan 8.250 nan 0.000 0.475 298 V N 0.779 120.766 119.914 0.121 0.000 2.960 298 V HA 0.554 4.674 4.120 -0.000 0.000 0.315 298 V C -0.960 175.086 176.094 -0.080 0.000 1.087 298 V CA -0.987 61.307 62.300 -0.010 0.000 0.982 298 V CB 1.730 33.531 31.823 -0.036 0.000 1.039 298 V HN 0.891 nan 8.190 nan 0.000 0.437 299 Q N 0.628 120.289 119.800 -0.232 0.000 2.359 299 Q HA 0.503 4.843 4.340 -0.000 0.000 0.274 299 Q C -1.329 174.553 176.000 -0.197 0.000 1.074 299 Q CA -0.548 55.108 55.803 -0.245 0.000 0.810 299 Q CB 2.402 30.863 28.738 -0.461 0.000 1.342 299 Q HN 1.142 nan 8.270 nan 0.000 0.427 300 C N 4.333 123.656 119.300 0.037 0.000 2.499 300 C HA 0.252 4.712 4.460 -0.000 0.000 0.386 300 C C 1.769 176.783 174.990 0.040 0.000 1.293 300 C CA -0.419 58.574 59.018 -0.041 0.000 1.884 300 C CB -1.220 26.476 27.740 -0.075 0.000 2.509 300 C HN 0.992 nan 8.230 nan 0.000 0.566 301 F N 4.069 124.104 119.950 0.141 0.000 2.202 301 F HA -0.073 4.454 4.527 -0.000 0.000 0.301 301 F C 2.075 177.925 175.800 0.085 0.000 1.082 301 F CA 2.019 60.159 58.000 0.233 0.000 1.313 301 F CB -0.815 38.251 39.000 0.109 0.000 1.024 301 F HN 0.815 nan 8.300 nan 0.000 0.495 302 H N 1.029 119.385 119.070 -1.190 0.000 2.284 302 H HA -0.066 4.490 4.556 -0.000 0.000 0.314 302 H C 2.472 177.619 175.328 -0.302 0.000 1.058 302 H CA 2.203 57.738 56.048 -0.855 0.000 1.394 302 H CB -0.591 28.597 29.762 -0.957 0.000 1.431 302 H HN 0.452 nan 8.280 nan 0.000 0.537 303 C N 0.045 119.368 119.300 0.038 0.000 2.481 303 C HA 0.355 4.815 4.460 -0.000 0.000 0.275 303 C C 1.989 176.944 174.990 -0.059 0.000 1.419 303 C CA 0.700 59.747 59.018 0.048 0.000 1.773 303 C CB -0.525 27.261 27.740 0.078 0.000 1.862 303 C HN 0.844 nan 8.230 nan 0.000 0.530 304 G N 0.277 109.030 108.800 -0.078 0.000 2.225 304 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.254 304 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.254 304 G C 0.597 175.378 174.900 -0.198 0.000 0.988 304 G CA 0.358 45.405 45.100 -0.088 0.000 0.625 304 G HN 1.384 nan 8.290 nan 0.000 0.527 305 G N 0.563 109.116 108.800 -0.411 0.000 2.321 305 G HA2 0.557 4.517 3.960 -0.000 0.000 0.237 305 G HA3 0.557 4.517 3.960 -0.000 0.000 0.237 305 G C 0.570 175.308 174.900 -0.270 0.000 1.282 305 G CA 0.817 45.345 45.100 -0.953 0.000 0.886 305 G HN 1.387 nan 8.290 nan 0.000 0.528 306 G N 0.002 108.769 108.800 -0.055 0.000 2.448 306 G HA2 0.600 4.560 3.960 -0.000 0.000 0.324 306 G HA3 0.600 4.560 3.960 -0.000 0.000 0.324 306 G C -1.383 173.591 174.900 0.124 0.000 1.203 306 G CA -0.554 44.585 45.100 0.065 0.000 0.954 306 G HN 0.540 nan 8.290 nan 0.000 0.480 307 L N 0.511 121.728 121.223 -0.009 0.000 2.422 307 L HA 0.904 5.244 4.340 -0.000 0.000 0.264 307 L C 0.099 176.879 176.870 -0.150 0.000 0.984 307 L CA -0.923 53.789 54.840 -0.212 0.000 0.819 307 L CB 1.735 43.566 42.059 -0.381 0.000 1.330 307 L HN 0.930 nan 8.230 nan 0.000 0.410 308 A N 1.916 124.542 122.820 -0.323 0.000 2.602 308 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 308 A C -0.507 176.903 177.584 -0.290 0.000 1.114 308 A CA -0.359 51.578 52.037 -0.166 0.000 0.683 308 A CB 0.998 19.940 19.000 -0.097 0.000 1.281 308 A HN 0.834 nan 8.150 nan 0.000 0.416 309 N N -0.871 117.753 118.700 -0.127 0.000 2.780 309 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 309 N C -1.273 174.183 175.510 -0.090 0.000 1.076 309 N CA 0.632 53.615 53.050 -0.112 0.000 0.688 309 N CB -1.040 37.361 38.487 -0.142 0.000 0.957 309 N HN 0.610 nan 8.380 nan 0.000 0.551 310 W N 1.747 122.994 121.300 -0.089 0.000 2.216 310 W HA 0.264 4.924 4.660 -0.000 0.000 0.326 310 W C 1.158 177.680 176.519 0.005 0.000 1.319 310 W CA -0.027 57.305 57.345 -0.023 0.000 1.213 310 W CB 0.452 29.918 29.460 0.010 0.000 1.171 310 W HN -0.023 nan 8.180 nan 0.000 0.557 311 K N 3.466 124.009 120.400 0.240 0.000 2.177 311 K HA 0.274 4.594 4.320 -0.000 0.000 0.238 311 K C -1.396 175.315 176.600 0.185 0.000 1.015 311 K CA -1.417 54.969 56.287 0.164 0.000 0.922 311 K CB 0.217 32.779 32.500 0.104 0.000 1.127 311 K HN 0.063 nan 8.250 nan 0.000 0.469 312 P HA -0.250 nan 4.420 nan 0.000 0.208 312 P C -0.496 176.879 177.300 0.125 0.000 0.999 312 P CA 1.697 64.867 63.100 0.116 0.000 0.988 312 P CB 0.175 31.927 31.700 0.086 0.000 0.745 313 K N 0.202 120.670 120.400 0.114 0.000 3.000 313 K HA 0.196 4.516 4.320 -0.000 0.000 0.239 313 K C -0.129 176.556 176.600 0.141 0.000 1.269 313 K CA -0.033 56.322 56.287 0.113 0.000 1.220 313 K CB 0.164 32.716 32.500 0.086 0.000 1.645 313 K HN 0.339 nan 8.250 nan 0.000 0.423 314 E N 1.165 121.483 120.200 0.197 0.000 2.242 314 E HA 0.079 4.429 4.350 -0.000 0.000 0.275 314 E C -0.913 175.857 176.600 0.284 0.000 1.002 314 E CA -0.676 55.879 56.400 0.258 0.000 0.841 314 E CB 1.299 31.222 29.700 0.372 0.000 1.109 314 E HN 0.132 nan 8.360 nan 0.000 0.394 315 D N 3.130 123.709 120.400 0.299 0.000 2.373 315 D HA 0.169 4.809 4.640 -0.000 0.000 0.227 315 D C -1.992 174.583 176.300 0.459 0.000 1.091 315 D CA -2.540 51.651 54.000 0.319 0.000 0.840 315 D CB 1.554 42.530 40.800 0.295 0.000 1.060 315 D HN 0.003 nan 8.370 nan 0.000 0.502 316 P HA -0.124 nan 4.420 nan 0.000 0.216 316 P C 1.118 178.822 177.300 0.674 0.000 1.154 316 P CA 1.385 64.810 63.100 0.542 0.000 0.865 316 P CB 0.055 31.845 31.700 0.149 0.000 0.789 317 W N -0.251 121.334 121.300 0.475 0.000 2.363 317 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 317 W C 2.620 179.426 176.519 0.478 0.000 1.212 317 W CA 0.370 57.980 57.345 0.441 0.000 1.260 317 W CB -0.314 29.286 29.460 0.233 0.000 1.131 317 W HN -0.031 nan 8.180 nan 0.000 0.530 318 E N 0.431 121.014 120.200 0.637 0.000 2.012 318 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 318 E C 2.037 178.819 176.600 0.302 0.000 1.007 318 E CA 1.514 58.145 56.400 0.385 0.000 0.816 318 E CB -0.474 29.378 29.700 0.254 0.000 0.762 318 E HN 0.209 nan 8.360 nan 0.000 0.451 319 Q N -0.110 119.899 119.800 0.348 0.000 2.112 319 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 319 Q C 2.249 178.516 176.000 0.446 0.000 0.987 319 Q CA 1.600 57.565 55.803 0.270 0.000 0.858 319 Q CB -0.809 28.039 28.738 0.183 0.000 0.905 319 Q HN 0.627 nan 8.270 nan 0.000 0.420 320 H N -0.311 119.112 119.070 0.589 0.000 2.352 320 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 320 H C 1.824 177.440 175.328 0.481 0.000 1.097 320 H CA 1.167 57.622 56.048 0.680 0.000 1.311 320 H CB 0.297 30.479 29.762 0.699 0.000 1.377 320 H HN 0.318 nan 8.280 nan 0.000 0.504 321 A N 0.577 123.707 122.820 0.518 0.000 1.968 321 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 321 A C 2.224 179.920 177.584 0.187 0.000 1.169 321 A CA 1.129 53.357 52.037 0.318 0.000 0.638 321 A CB -0.288 18.862 19.000 0.250 0.000 0.812 321 A HN 0.378 nan 8.150 nan 0.000 0.446 322 K N -1.091 119.287 120.400 -0.036 0.000 1.984 322 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 322 K C 1.869 178.275 176.600 -0.323 0.000 1.046 322 K CA 1.699 57.755 56.287 -0.385 0.000 0.934 322 K CB -0.273 31.792 32.500 -0.725 0.000 0.717 322 K HN 0.659 nan 8.250 nan 0.000 0.438 323 W N -0.393 120.872 121.300 -0.060 0.000 2.444 323 W HA -0.052 4.608 4.660 -0.000 0.000 0.308 323 W C 0.630 176.943 176.519 -0.345 0.000 1.183 323 W CA 0.164 57.311 57.345 -0.331 0.000 1.340 323 W CB -0.027 29.009 29.460 -0.706 0.000 1.138 323 W HN 0.012 nan 8.180 nan 0.000 0.510 324 Y N 1.420 122.009 120.300 0.483 0.000 2.723 324 Y HA 0.231 4.781 4.550 -0.000 0.000 0.374 324 Y C -1.478 174.583 175.900 0.268 0.000 1.062 324 Y CA -2.155 56.162 58.100 0.361 0.000 1.321 324 Y CB -0.233 38.477 38.460 0.417 0.000 1.405 324 Y HN -0.151 nan 8.280 nan 0.000 0.583 325 P HA -0.149 nan 4.420 nan 0.000 0.223 325 P C 1.379 178.753 177.300 0.123 0.000 1.144 325 P CA 1.323 64.531 63.100 0.180 0.000 0.783 325 P CB 0.313 32.034 31.700 0.035 0.000 0.771 326 G N -0.607 108.282 108.800 0.148 0.000 2.985 326 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.209 326 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.209 326 G C 0.381 175.341 174.900 0.099 0.000 1.165 326 G CA -0.212 44.949 45.100 0.102 0.000 0.776 326 G HN 0.397 nan 8.290 nan 0.000 0.541 327 C N 1.722 121.098 119.300 0.126 0.000 2.633 327 C HA 0.307 4.767 4.460 -0.000 0.000 0.415 327 C C 1.860 176.825 174.990 -0.041 0.000 1.393 327 C CA -0.560 58.500 59.018 0.070 0.000 1.700 327 C CB 0.290 28.093 27.740 0.106 0.000 2.541 327 C HN 0.324 nan 8.230 nan 0.000 0.603 328 K N 3.924 124.237 120.400 -0.146 0.000 2.288 328 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 328 K C 1.380 177.781 176.600 -0.331 0.000 1.048 328 K CA 1.365 57.509 56.287 -0.238 0.000 0.956 328 K CB -0.491 31.871 32.500 -0.230 0.000 0.746 328 K HN 0.962 nan 8.250 nan 0.000 0.461 329 Y N 1.393 121.340 120.300 -0.587 0.000 2.184 329 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 329 Y C 2.082 177.933 175.900 -0.082 0.000 1.129 329 Y CA 0.949 58.865 58.100 -0.306 0.000 1.144 329 Y CB -0.482 37.849 38.460 -0.215 0.000 0.995 329 Y HN -0.058 nan 8.280 nan 0.000 0.513 330 L N 0.080 121.222 121.223 -0.135 0.000 2.013 330 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 330 L C 2.285 179.011 176.870 -0.240 0.000 1.073 330 L CA 1.916 56.649 54.840 -0.178 0.000 0.753 330 L CB -1.315 40.668 42.059 -0.127 0.000 0.890 330 L HN 0.425 nan 8.230 nan 0.000 0.432 331 L N -0.339 120.796 121.223 -0.148 0.000 2.046 331 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 331 L C 2.374 179.140 176.870 -0.173 0.000 1.077 331 L CA 1.834 56.610 54.840 -0.107 0.000 0.747 331 L CB -0.807 41.228 42.059 -0.040 0.000 0.896 331 L HN 0.437 nan 8.230 nan 0.000 0.432 332 E N -0.751 119.331 120.200 -0.196 0.000 2.031 332 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 332 E C 1.999 178.452 176.600 -0.246 0.000 0.994 332 E CA 1.432 57.724 56.400 -0.178 0.000 0.800 332 E CB -0.106 29.527 29.700 -0.113 0.000 0.752 332 E HN 0.512 nan 8.360 nan 0.000 0.447 333 E N 0.539 120.506 120.200 -0.388 0.000 2.076 333 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 333 E C 1.924 178.209 176.600 -0.524 0.000 0.979 333 E CA 0.850 56.980 56.400 -0.450 0.000 0.807 333 E CB 0.065 29.421 29.700 -0.575 0.000 0.761 333 E HN 0.068 nan 8.360 nan 0.000 0.454 334 K N -0.206 119.828 120.400 -0.610 0.000 2.168 334 K HA 0.180 4.500 4.320 -0.000 0.000 0.201 334 K C 1.067 177.511 176.600 -0.261 0.000 1.049 334 K CA 0.878 56.812 56.287 -0.589 0.000 0.974 334 K CB 0.246 32.240 32.500 -0.843 0.000 0.792 334 K HN 0.197 nan 8.250 nan 0.000 0.463 335 G N 0.407 109.107 108.800 -0.167 0.000 2.663 335 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 335 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 335 G C 0.239 175.183 174.900 0.073 0.000 1.288 335 G CA -0.021 45.028 45.100 -0.085 0.000 0.836 335 G HN 0.345 nan 8.290 nan 0.000 0.584 336 H N 0.009 119.068 119.070 -0.019 0.000 2.290 336 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 336 H C 2.458 177.790 175.328 0.008 0.000 1.087 336 H CA 1.722 57.767 56.048 -0.005 0.000 1.291 336 H CB 0.199 29.953 29.762 -0.015 0.000 1.369 336 H HN 0.705 nan 8.280 nan 0.000 0.492 337 E N 0.471 120.762 120.200 0.151 0.000 2.048 337 E HA -0.319 4.030 4.350 -0.000 0.000 0.202 337 E C 2.081 178.719 176.600 0.064 0.000 1.021 337 E CA 1.748 58.195 56.400 0.078 0.000 0.825 337 E CB -0.319 29.412 29.700 0.052 0.000 0.756 337 E HN 0.460 nan 8.360 nan 0.000 0.454 338 Y N 1.058 121.337 120.300 -0.034 0.000 2.081 338 Y HA -0.262 4.288 4.550 -0.000 0.000 0.280 338 Y C 2.067 177.951 175.900 -0.026 0.000 1.163 338 Y CA 2.320 60.385 58.100 -0.058 0.000 1.135 338 Y CB -0.325 38.059 38.460 -0.126 0.000 0.970 338 Y HN 0.109 nan 8.280 nan 0.000 0.498 339 I N 0.259 120.854 120.570 0.042 0.000 2.208 339 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 339 I C 2.209 178.342 176.117 0.028 0.000 1.097 339 I CA 1.499 62.816 61.300 0.028 0.000 1.363 339 I CB -0.579 37.497 38.000 0.127 0.000 1.051 339 I HN 0.372 nan 8.210 nan 0.000 0.413 340 N N 1.203 119.905 118.700 0.003 0.000 2.142 340 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 340 N C 1.512 176.997 175.510 -0.043 0.000 1.023 340 N CA 1.377 54.425 53.050 -0.002 0.000 0.852 340 N CB -0.393 38.082 38.487 -0.020 0.000 0.998 340 N HN 0.519 nan 8.380 nan 0.000 0.424 341 N N 0.956 119.592 118.700 -0.106 0.000 2.120 341 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 341 N C 1.616 177.002 175.510 -0.207 0.000 1.024 341 N CA 0.575 53.541 53.050 -0.139 0.000 0.852 341 N CB 0.027 38.422 38.487 -0.153 0.000 1.003 341 N HN 0.124 nan 8.380 nan 0.000 0.424 342 I N 1.152 121.526 120.570 -0.327 0.000 2.335 342 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 342 I C 1.014 176.845 176.117 -0.478 0.000 1.129 342 I CA 1.513 62.553 61.300 -0.433 0.000 1.402 342 I CB -1.003 36.674 38.000 -0.539 0.000 1.069 342 I HN 0.321 nan 8.210 nan 0.000 0.424 343 H N 1.374 120.343 119.070 -0.167 0.000 2.640 343 H HA 0.347 4.903 4.556 -0.000 0.000 0.312 343 H C 0.809 176.070 175.328 -0.112 0.000 1.110 343 H CA -0.426 55.539 56.048 -0.138 0.000 1.098 343 H CB -0.177 29.511 29.762 -0.123 0.000 1.485 343 H HN 0.152 nan 8.280 nan 0.000 0.526 344 L N 0.000 121.176 121.223 -0.079 0.000 2.949 344 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 344 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 344 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502