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 2opz_1_C DATA FIRST_RESID 249 DATA SEQUENCE NFPNSTNLPR NPSMADYEAR IFTFGTWIYS VNKEQLARAG FYALGEGDKV DATA SEQUENCE KCFHCGGGLT DWKPSEDPWE QHAKWYPGCK YLLEQKGQEY INNIHLTHSL DATA SEQUENCE EECLVRTTE 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 249 N HA 0.000 nan 4.740 nan 0.000 0.220 249 N C 0.000 175.638 175.510 0.214 0.000 1.280 249 N CA 0.000 53.128 53.050 0.130 0.000 0.885 249 N CB 0.000 38.554 38.487 0.111 0.000 1.341 250 F N 1.007 120.974 119.950 0.028 0.000 3.055 250 F HA 0.491 5.018 4.527 -0.000 0.000 0.358 250 F C -2.750 173.074 175.800 0.040 0.000 1.262 250 F CA -1.376 56.643 58.000 0.033 0.000 1.172 250 F CB 1.516 40.536 39.000 0.034 0.000 1.503 250 F HN -0.208 nan 8.300 nan 0.000 0.621 251 P HA -0.212 nan 4.420 nan 0.000 0.283 251 P C 0.183 177.576 177.300 0.156 0.000 1.402 251 P CA 0.598 63.803 63.100 0.175 0.000 1.005 251 P CB 0.659 32.433 31.700 0.124 0.000 0.788 252 N N 0.025 118.787 118.700 0.102 0.000 2.009 252 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 252 N C 1.877 177.433 175.510 0.076 0.000 1.076 252 N CA 2.222 55.316 53.050 0.073 0.000 0.863 252 N CB -1.274 37.245 38.487 0.052 0.000 1.062 252 N HN 0.568 nan 8.380 nan 0.000 0.425 253 S N 0.679 116.421 115.700 0.069 0.000 2.343 253 S HA -0.125 4.345 4.470 -0.000 0.000 0.219 253 S C 2.150 176.804 174.600 0.091 0.000 1.033 253 S CA 2.025 60.257 58.200 0.053 0.000 1.014 253 S CB -1.144 62.084 63.200 0.048 0.000 0.915 253 S HN 0.300 nan 8.310 nan 0.000 0.435 254 T N 2.992 117.649 114.554 0.171 0.000 2.620 254 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 254 T C 1.855 176.765 174.700 0.350 0.000 1.044 254 T CA 1.894 64.179 62.100 0.308 0.000 1.161 254 T CB -0.946 68.130 68.868 0.347 0.000 0.862 254 T HN 0.434 nan 8.240 nan 0.000 0.438 255 N N 0.913 119.768 118.700 0.258 0.000 2.137 255 N HA -0.034 4.706 4.740 -0.000 0.000 0.190 255 N C 0.280 175.869 175.510 0.131 0.000 1.017 255 N CA 0.777 53.925 53.050 0.162 0.000 0.859 255 N CB -0.425 38.125 38.487 0.105 0.000 1.002 255 N HN 0.440 nan 8.380 nan 0.000 0.428 256 L N 0.974 122.224 121.223 0.045 0.000 2.296 256 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 256 L C -2.310 174.404 176.870 -0.260 0.000 1.023 256 L CA -2.018 52.791 54.840 -0.052 0.000 0.812 256 L CB 1.651 43.699 42.059 -0.018 0.000 1.223 256 L HN -0.235 nan 8.230 nan 0.000 0.421 257 P HA 0.071 nan 4.420 nan 0.000 0.268 257 P C 0.227 177.405 177.300 -0.203 0.000 1.208 257 P CA -0.062 62.763 63.100 -0.459 0.000 0.777 257 P CB 0.606 32.297 31.700 -0.015 0.000 0.875 258 R N 1.668 122.067 120.500 -0.169 0.000 2.299 258 R HA 0.043 4.383 4.340 -0.000 0.000 0.197 258 R C 0.391 176.702 176.300 0.019 0.000 0.971 258 R CA 0.642 56.707 56.100 -0.059 0.000 1.030 258 R CB -0.032 30.238 30.300 -0.050 0.000 0.932 258 R HN 0.440 nan 8.270 nan 0.000 0.477 259 N N -0.271 118.476 118.700 0.078 0.000 2.785 259 N HA 0.102 4.842 4.740 -0.000 0.000 0.224 259 N C -2.540 173.036 175.510 0.110 0.000 1.448 259 N CA -1.222 51.890 53.050 0.103 0.000 0.748 259 N CB 1.274 39.875 38.487 0.189 0.000 1.385 259 N HN -0.225 nan 8.380 nan 0.000 0.538 260 P HA -0.147 nan 4.420 nan 0.000 0.218 260 P C 1.390 178.648 177.300 -0.071 0.000 1.146 260 P CA 1.345 64.451 63.100 0.011 0.000 0.813 260 P CB 0.209 31.905 31.700 -0.007 0.000 0.778 261 S N -2.310 113.341 115.700 -0.082 0.000 2.584 261 S HA -0.062 4.408 4.470 -0.000 0.000 0.240 261 S C 1.308 175.790 174.600 -0.197 0.000 0.975 261 S CA 0.886 59.005 58.200 -0.136 0.000 0.949 261 S CB -0.800 62.318 63.200 -0.136 0.000 0.761 261 S HN -0.024 nan 8.310 nan 0.000 0.536 262 M N 0.422 119.904 119.600 -0.196 0.000 2.692 262 M HA 0.464 4.944 4.480 -0.000 0.000 0.372 262 M C 1.383 177.328 176.300 -0.591 0.000 1.192 262 M CA -0.041 55.105 55.300 -0.257 0.000 0.928 262 M CB -0.064 32.467 32.600 -0.116 0.000 1.366 262 M HN 0.442 nan 8.290 nan 0.000 0.517 263 A N -0.136 122.279 122.820 -0.675 0.000 2.067 263 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 263 A C 0.574 177.688 177.584 -0.784 0.000 1.156 263 A CA 0.910 52.245 52.037 -1.171 0.000 0.683 263 A CB -0.031 18.665 19.000 -0.507 0.000 0.808 263 A HN 0.317 nan 8.150 nan 0.000 0.455 264 D N -1.668 118.482 120.400 -0.417 0.000 2.193 264 D HA 0.251 4.891 4.640 -0.000 0.000 0.244 264 D C 0.555 176.809 176.300 -0.076 0.000 1.064 264 D CA -0.478 53.403 54.000 -0.198 0.000 0.845 264 D CB 0.890 41.614 40.800 -0.127 0.000 1.148 264 D HN 0.342 nan 8.370 nan 0.000 0.464 265 Y N 2.993 123.222 120.300 -0.119 0.000 2.030 265 Y HA -0.384 4.166 4.550 -0.000 0.000 0.272 265 Y C 1.823 177.737 175.900 0.024 0.000 1.185 265 Y CA 1.968 60.054 58.100 -0.023 0.000 1.120 265 Y CB 0.286 38.762 38.460 0.027 0.000 0.955 265 Y HN 0.463 nan 8.280 nan 0.000 0.495 266 E N 0.506 120.959 120.200 0.423 0.000 2.136 266 E HA -0.338 4.011 4.350 -0.000 0.000 0.202 266 E C 2.344 179.062 176.600 0.197 0.000 1.019 266 E CA 1.152 57.749 56.400 0.327 0.000 0.819 266 E CB -0.510 29.238 29.700 0.081 0.000 0.739 266 E HN 0.659 nan 8.360 nan 0.000 0.458 267 A N 1.529 124.347 122.820 -0.003 0.000 1.902 267 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 267 A C 2.135 179.725 177.584 0.009 0.000 1.181 267 A CA 1.464 53.429 52.037 -0.120 0.000 0.623 267 A CB -0.363 18.530 19.000 -0.180 0.000 0.818 267 A HN 0.101 nan 8.150 nan 0.000 0.443 268 R N -0.504 120.038 120.500 0.071 0.000 2.075 268 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 268 R C 2.067 178.523 176.300 0.261 0.000 1.114 268 R CA 1.468 57.644 56.100 0.127 0.000 0.972 268 R CB -0.626 29.729 30.300 0.091 0.000 0.869 268 R HN 0.710 nan 8.270 nan 0.000 0.437 269 I N -1.161 119.571 120.570 0.269 0.000 2.286 269 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 269 I C 1.778 178.094 176.117 0.332 0.000 1.115 269 I CA 1.463 62.942 61.300 0.300 0.000 1.392 269 I CB -0.633 37.563 38.000 0.326 0.000 1.065 269 I HN -0.125 nan 8.210 nan 0.000 0.418 270 F N 2.287 122.308 119.950 0.119 0.000 2.091 270 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 270 F C 3.026 178.842 175.800 0.025 0.000 1.103 270 F CA 2.284 60.323 58.000 0.066 0.000 1.228 270 F CB -1.425 37.589 39.000 0.023 0.000 0.984 270 F HN 0.288 nan 8.300 nan 0.000 0.477 271 T N -2.384 112.261 114.554 0.152 0.000 2.918 271 T HA -0.277 4.073 4.350 -0.000 0.000 0.271 271 T C 1.359 175.915 174.700 -0.240 0.000 1.104 271 T CA 1.134 63.182 62.100 -0.086 0.000 1.114 271 T CB -1.110 67.628 68.868 -0.217 0.000 0.855 271 T HN 0.178 nan 8.240 nan 0.000 0.518 272 F N 1.589 121.512 119.950 -0.046 0.000 2.701 272 F HA 0.496 5.023 4.527 -0.000 0.000 0.295 272 F C 2.131 177.945 175.800 0.024 0.000 1.165 272 F CA -0.723 57.210 58.000 -0.112 0.000 1.399 272 F CB -0.414 38.383 39.000 -0.337 0.000 0.996 272 F HN 0.235 nan 8.300 nan 0.000 0.513 273 G N 0.145 109.029 108.800 0.140 0.000 2.679 273 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 273 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 273 G C 0.861 175.869 174.900 0.181 0.000 1.267 273 G CA 0.879 46.043 45.100 0.106 0.000 0.799 273 G HN 0.256 nan 8.290 nan 0.000 0.606 274 T N 0.869 115.551 114.554 0.214 0.000 3.364 274 T HA 0.196 4.546 4.350 -0.000 0.000 0.323 274 T C -0.703 174.245 174.700 0.413 0.000 1.323 274 T CA -0.344 61.893 62.100 0.229 0.000 1.073 274 T CB -0.002 68.955 68.868 0.149 0.000 1.150 274 T HN 0.345 nan 8.240 nan 0.000 0.727 275 W N 6.172 127.555 121.300 0.139 0.000 2.175 275 W HA 0.296 4.956 4.660 -0.000 0.000 0.350 275 W C 0.734 177.293 176.519 0.067 0.000 0.877 275 W CA -1.065 56.408 57.345 0.213 0.000 1.544 275 W CB 0.188 29.797 29.460 0.247 0.000 1.585 275 W HN 0.666 nan 8.180 nan 0.000 0.347 276 I N 1.545 121.904 120.570 -0.352 0.000 3.680 276 I HA 0.081 4.251 4.170 -0.000 0.000 0.306 276 I C -0.740 174.802 176.117 -0.958 0.000 1.260 276 I CA 0.233 61.192 61.300 -0.569 0.000 1.201 276 I CB -0.428 37.230 38.000 -0.571 0.000 1.009 276 I HN 0.054 nan 8.210 nan 0.000 0.467 277 Y N 1.313 121.103 120.300 -0.850 0.000 2.334 277 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 277 Y C 1.995 177.646 175.900 -0.414 0.000 1.130 277 Y CA -0.029 57.602 58.100 -0.782 0.000 1.163 277 Y CB 1.602 39.295 38.460 -1.280 0.000 1.207 277 Y HN 0.130 nan 8.280 nan 0.000 0.471 278 S N 0.409 116.062 115.700 -0.077 0.000 2.368 278 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 278 S C 0.720 175.354 174.600 0.055 0.000 1.044 278 S CA 1.183 59.385 58.200 0.002 0.000 1.062 278 S CB -1.514 61.711 63.200 0.043 0.000 0.931 278 S HN 0.465 nan 8.310 nan 0.000 0.440 279 V N 2.569 122.535 119.914 0.087 0.000 2.928 279 V HA 0.126 4.245 4.120 -0.000 0.000 0.307 279 V C 0.727 176.902 176.094 0.135 0.000 1.105 279 V CA -0.698 61.627 62.300 0.042 0.000 1.223 279 V CB -0.374 31.331 31.823 -0.196 0.000 0.930 279 V HN 0.557 nan 8.190 nan 0.000 0.499 280 N N 3.048 121.743 118.700 -0.009 0.000 2.520 280 N HA 0.085 4.825 4.740 -0.000 0.000 0.273 280 N C 1.067 176.419 175.510 -0.264 0.000 1.155 280 N CA -0.103 52.923 53.050 -0.040 0.000 0.967 280 N CB 1.283 39.738 38.487 -0.054 0.000 1.092 280 N HN 0.927 nan 8.380 nan 0.000 0.457 281 K N 2.726 122.926 120.400 -0.333 0.000 2.062 281 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 281 K C 0.967 177.113 176.600 -0.757 0.000 1.051 281 K CA 1.043 56.784 56.287 -0.910 0.000 0.941 281 K CB -0.005 32.086 32.500 -0.681 0.000 0.719 281 K HN 0.376 nan 8.250 nan 0.000 0.440 282 E N 1.622 121.611 120.200 -0.353 0.000 2.085 282 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 282 E C 2.208 178.649 176.600 -0.266 0.000 0.994 282 E CA 1.593 57.865 56.400 -0.214 0.000 0.801 282 E CB -0.170 29.527 29.700 -0.005 0.000 0.743 282 E HN 0.402 nan 8.360 nan 0.000 0.453 283 Q N -0.053 119.611 119.800 -0.227 0.000 2.050 283 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 283 Q C 2.350 178.169 176.000 -0.301 0.000 0.980 283 Q CA 1.184 56.880 55.803 -0.179 0.000 0.840 283 Q CB -0.253 28.418 28.738 -0.112 0.000 0.898 283 Q HN 0.284 nan 8.270 nan 0.000 0.424 284 L N 0.252 121.202 121.223 -0.456 0.000 1.989 284 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 284 L C 2.586 179.302 176.870 -0.257 0.000 1.071 284 L CA 1.233 55.836 54.840 -0.395 0.000 0.749 284 L CB -0.747 40.867 42.059 -0.741 0.000 0.890 284 L HN 0.235 nan 8.230 nan 0.000 0.431 285 A N -0.108 122.427 122.820 -0.475 0.000 1.917 285 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 285 A C 2.397 179.745 177.584 -0.394 0.000 1.182 285 A CA 1.987 53.771 52.037 -0.423 0.000 0.633 285 A CB -0.599 17.955 19.000 -0.743 0.000 0.819 285 A HN 0.353 nan 8.150 nan 0.000 0.448 286 R N -0.914 119.382 120.500 -0.341 0.000 2.075 286 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 286 R C 2.217 178.479 176.300 -0.064 0.000 1.126 286 R CA 1.079 57.146 56.100 -0.056 0.000 0.963 286 R CB -0.392 29.981 30.300 0.121 0.000 0.858 286 R HN 0.497 nan 8.270 nan 0.000 0.435 287 A N -0.173 122.338 122.820 -0.515 0.000 2.239 287 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 287 A C 1.400 178.711 177.584 -0.454 0.000 1.171 287 A CA 1.065 52.350 52.037 -1.254 0.000 0.768 287 A CB -0.262 18.091 19.000 -1.079 0.000 0.790 287 A HN 0.523 nan 8.150 nan 0.000 0.478 288 G N -2.422 106.324 108.800 -0.090 0.000 2.194 288 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 288 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 288 G C 0.035 174.848 174.900 -0.145 0.000 0.987 288 G CA 0.067 45.147 45.100 -0.033 0.000 0.635 288 G HN 0.320 nan 8.290 nan 0.000 0.520 289 F N 0.778 120.725 119.950 -0.006 0.000 2.406 289 F HA 0.682 5.209 4.527 -0.000 0.000 0.327 289 F C 0.758 176.638 175.800 0.134 0.000 1.153 289 F CA -0.105 57.869 58.000 -0.044 0.000 1.218 289 F CB 0.541 39.511 39.000 -0.049 0.000 1.215 289 F HN 0.354 nan 8.300 nan 0.000 0.570 290 Y N -0.664 119.811 120.300 0.292 0.000 2.625 290 Y HA 0.822 5.372 4.550 -0.000 0.000 0.338 290 Y C -1.272 174.444 175.900 -0.307 0.000 1.123 290 Y CA -2.684 55.425 58.100 0.016 0.000 1.046 290 Y CB 0.633 39.076 38.460 -0.029 0.000 1.299 290 Y HN 0.704 nan 8.280 nan 0.000 0.464 291 A N 2.188 124.683 122.820 -0.541 0.000 2.290 291 A HA 0.587 4.907 4.320 -0.000 0.000 0.310 291 A C 0.118 177.667 177.584 -0.059 0.000 1.202 291 A CA -0.813 50.923 52.037 -0.502 0.000 0.837 291 A CB 0.264 18.653 19.000 -1.019 0.000 1.139 291 A HN 0.968 nan 8.150 nan 0.000 0.509 292 L N 2.272 123.510 121.223 0.026 0.000 2.341 292 L HA 0.187 4.527 4.340 -0.000 0.000 0.214 292 L C 1.723 178.616 176.870 0.038 0.000 1.115 292 L CA 0.948 55.834 54.840 0.077 0.000 0.820 292 L CB -0.215 41.886 42.059 0.070 0.000 0.944 292 L HN 1.134 nan 8.230 nan 0.000 0.452 293 G N 0.520 109.344 108.800 0.041 0.000 2.132 293 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.228 293 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.228 293 G C 0.253 175.197 174.900 0.073 0.000 1.000 293 G CA -0.065 45.076 45.100 0.068 0.000 0.693 293 G HN 0.460 nan 8.290 nan 0.000 0.515 294 E N 0.012 120.250 120.200 0.064 0.000 2.939 294 E HA 0.468 4.818 4.350 -0.000 0.000 0.215 294 E C 1.195 177.815 176.600 0.034 0.000 1.025 294 E CA 0.409 56.836 56.400 0.045 0.000 1.259 294 E CB 0.157 29.872 29.700 0.025 0.000 1.228 294 E HN 1.377 nan 8.360 nan 0.000 0.443 295 G N 1.963 110.797 108.800 0.057 0.000 2.443 295 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.209 295 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.209 295 G C -0.048 174.674 174.900 -0.297 0.000 1.176 295 G CA -0.120 44.963 45.100 -0.029 0.000 1.074 295 G HN 0.358 nan 8.290 nan 0.000 0.577 296 D N 1.135 121.138 120.400 -0.662 0.000 2.325 296 D HA 0.108 4.748 4.640 -0.000 0.000 0.234 296 D C 0.514 176.935 176.300 0.201 0.000 1.122 296 D CA 0.167 53.824 54.000 -0.571 0.000 0.850 296 D CB -0.021 40.297 40.800 -0.803 0.000 0.921 296 D HN 0.535 nan 8.370 nan 0.000 0.513 297 K N 0.732 121.190 120.400 0.096 0.000 2.401 297 K HA 0.286 4.606 4.320 -0.000 0.000 0.278 297 K C 0.214 176.886 176.600 0.120 0.000 1.018 297 K CA -0.227 56.116 56.287 0.093 0.000 0.981 297 K CB 1.880 34.389 32.500 0.014 0.000 0.933 297 K HN 0.077 nan 8.250 nan 0.000 0.477 298 V N -0.865 119.104 119.914 0.092 0.000 3.159 298 V HA 0.620 4.740 4.120 -0.000 0.000 0.308 298 V C -1.117 174.938 176.094 -0.065 0.000 1.190 298 V CA -1.097 61.213 62.300 0.017 0.000 1.037 298 V CB 2.136 34.029 31.823 0.117 0.000 1.060 298 V HN 0.732 nan 8.190 nan 0.000 0.437 299 K N 1.209 121.453 120.400 -0.261 0.000 2.513 299 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 299 K C -1.048 175.261 176.600 -0.484 0.000 0.939 299 K CA -0.439 55.619 56.287 -0.382 0.000 0.793 299 K CB 1.900 34.059 32.500 -0.568 0.000 1.241 299 K HN 1.176 nan 8.250 nan 0.000 0.431 300 C N 5.705 124.786 119.300 -0.365 0.000 2.648 300 C HA 0.161 4.621 4.460 -0.000 0.000 0.419 300 C C 1.811 176.609 174.990 -0.321 0.000 1.352 300 C CA -0.426 58.258 59.018 -0.558 0.000 1.816 300 C CB -1.200 26.111 27.740 -0.715 0.000 2.598 300 C HN 0.916 nan 8.230 nan 0.000 0.598 301 F N 3.951 123.808 119.950 -0.155 0.000 2.641 301 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 301 F C 1.838 177.642 175.800 0.007 0.000 1.146 301 F CA 1.721 59.747 58.000 0.044 0.000 1.464 301 F CB -0.826 38.206 39.000 0.054 0.000 1.101 301 F HN 0.837 nan 8.300 nan 0.000 0.585 302 H N 0.336 118.863 119.070 -0.906 0.000 2.373 302 H HA 0.065 4.621 4.556 -0.000 0.000 0.290 302 H C 2.091 177.270 175.328 -0.249 0.000 0.989 302 H CA 1.534 57.199 56.048 -0.638 0.000 1.250 302 H CB -0.151 29.092 29.762 -0.865 0.000 1.477 302 H HN 0.385 nan 8.280 nan 0.000 0.551 303 C N 0.017 119.339 119.300 0.037 0.000 2.673 303 C HA 0.480 4.940 4.460 -0.000 0.000 0.264 303 C C 1.755 176.697 174.990 -0.081 0.000 1.304 303 C CA 0.600 59.662 59.018 0.073 0.000 1.727 303 C CB -0.359 27.460 27.740 0.131 0.000 1.932 303 C HN 0.757 nan 8.230 nan 0.000 0.563 304 G N 0.627 109.324 108.800 -0.171 0.000 2.153 304 G HA2 0.034 3.994 3.960 -0.000 0.000 0.252 304 G HA3 0.034 3.994 3.960 -0.000 0.000 0.252 304 G C 0.431 175.147 174.900 -0.306 0.000 0.994 304 G CA 0.292 45.281 45.100 -0.185 0.000 0.698 304 G HN 1.258 nan 8.290 nan 0.000 0.521 305 G N -0.312 108.144 108.800 -0.572 0.000 2.442 305 G HA2 0.656 4.616 3.960 -0.000 0.000 0.249 305 G HA3 0.656 4.616 3.960 -0.000 0.000 0.249 305 G C 0.449 174.988 174.900 -0.602 0.000 1.263 305 G CA 0.437 44.854 45.100 -1.139 0.000 0.846 305 G HN 1.282 nan 8.290 nan 0.000 0.555 306 G N 0.339 108.938 108.800 -0.336 0.000 2.513 306 G HA2 0.560 4.520 3.960 -0.000 0.000 0.317 306 G HA3 0.560 4.520 3.960 -0.000 0.000 0.317 306 G C -1.105 173.731 174.900 -0.106 0.000 1.277 306 G CA -0.497 44.520 45.100 -0.139 0.000 0.955 306 G HN 0.461 nan 8.290 nan 0.000 0.484 307 L N 0.771 121.881 121.223 -0.189 0.000 2.341 307 L HA 0.857 5.197 4.340 -0.000 0.000 0.267 307 L C 0.389 176.969 176.870 -0.483 0.000 1.009 307 L CA -0.597 53.959 54.840 -0.474 0.000 0.819 307 L CB 1.883 43.450 42.059 -0.820 0.000 1.323 307 L HN 0.620 nan 8.230 nan 0.000 0.425 308 T N -0.450 113.694 114.554 -0.683 0.000 2.749 308 T HA 0.402 4.752 4.350 -0.000 0.000 0.310 308 T C -1.330 173.067 174.700 -0.505 0.000 1.496 308 T CA -0.582 61.236 62.100 -0.469 0.000 1.006 308 T CB 1.918 70.647 68.868 -0.231 0.000 1.457 308 T HN 0.547 nan 8.240 nan 0.000 0.497 309 D N -0.499 119.755 120.400 -0.243 0.000 2.947 309 D HA -0.112 4.528 4.640 -0.000 0.000 0.224 309 D C -0.750 175.508 176.300 -0.071 0.000 1.132 309 D CA 0.625 54.550 54.000 -0.125 0.000 0.801 309 D CB -1.416 39.295 40.800 -0.149 0.000 1.097 309 D HN 0.502 nan 8.370 nan 0.000 0.431 310 W N 1.558 122.839 121.300 -0.031 0.000 2.231 310 W HA 0.104 4.764 4.660 -0.000 0.000 0.341 310 W C 1.573 178.113 176.519 0.034 0.000 1.298 310 W CA 0.091 57.443 57.345 0.011 0.000 1.266 310 W CB 0.439 29.921 29.460 0.036 0.000 1.172 310 W HN -0.218 nan 8.180 nan 0.000 0.568 311 K N 3.776 124.358 120.400 0.304 0.000 2.098 311 K HA 0.173 4.493 4.320 -0.000 0.000 0.261 311 K C -1.618 175.099 176.600 0.195 0.000 0.987 311 K CA -1.512 54.890 56.287 0.192 0.000 0.916 311 K CB 0.832 33.415 32.500 0.138 0.000 1.039 311 K HN 0.059 nan 8.250 nan 0.000 0.455 312 P HA -0.237 nan 4.420 nan 0.000 0.215 312 P C 0.997 178.356 177.300 0.099 0.000 1.157 312 P CA 1.515 64.674 63.100 0.099 0.000 0.874 312 P CB 0.143 31.882 31.700 0.066 0.000 0.790 313 S N -1.635 114.125 115.700 0.099 0.000 2.515 313 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 313 S C 0.714 175.387 174.600 0.121 0.000 0.987 313 S CA 0.227 58.483 58.200 0.094 0.000 0.936 313 S CB -0.947 62.299 63.200 0.076 0.000 0.766 313 S HN 0.250 nan 8.310 nan 0.000 0.528 314 E N 2.174 122.477 120.200 0.171 0.000 2.398 314 E HA 0.161 4.511 4.350 -0.000 0.000 0.263 314 E C -0.830 175.896 176.600 0.210 0.000 1.046 314 E CA -0.231 56.307 56.400 0.230 0.000 0.908 314 E CB 0.344 30.269 29.700 0.374 0.000 0.963 314 E HN 0.189 nan 8.360 nan 0.000 0.431 315 D N 2.938 123.483 120.400 0.241 0.000 2.280 315 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 315 D C -1.985 174.507 176.300 0.320 0.000 1.082 315 D CA -2.641 51.504 54.000 0.241 0.000 0.834 315 D CB 1.636 42.593 40.800 0.261 0.000 1.100 315 D HN -0.004 nan 8.370 nan 0.000 0.486 316 P HA -0.132 nan 4.420 nan 0.000 0.215 316 P C 1.125 178.696 177.300 0.451 0.000 1.163 316 P CA 1.517 64.732 63.100 0.191 0.000 0.894 316 P CB 0.021 31.668 31.700 -0.087 0.000 0.791 317 W N 0.210 121.740 121.300 0.383 0.000 2.342 317 W HA -0.133 4.527 4.660 0.000 0.000 0.297 317 W C 2.421 179.216 176.519 0.459 0.000 1.213 317 W CA 0.848 58.409 57.345 0.361 0.000 1.251 317 W CB -0.549 29.012 29.460 0.169 0.000 1.136 317 W HN 0.067 nan 8.180 nan 0.000 0.526 318 E N -0.271 120.320 120.200 0.653 0.000 2.072 318 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 318 E C 2.090 178.921 176.600 0.385 0.000 0.985 318 E CA 0.940 57.615 56.400 0.457 0.000 0.801 318 E CB -0.396 29.471 29.700 0.278 0.000 0.750 318 E HN 0.373 nan 8.360 nan 0.000 0.452 319 Q N -0.207 119.867 119.800 0.457 0.000 2.369 319 Q HA -0.124 4.215 4.340 -0.000 0.000 0.206 319 Q C 1.796 178.193 176.000 0.663 0.000 0.963 319 Q CA 0.804 56.885 55.803 0.463 0.000 0.894 319 Q CB -0.110 28.911 28.738 0.472 0.000 0.965 319 Q HN 0.545 nan 8.270 nan 0.000 0.475 320 H N 0.151 119.606 119.070 0.640 0.000 2.395 320 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 320 H C 1.913 177.586 175.328 0.576 0.000 1.070 320 H CA 1.056 57.549 56.048 0.740 0.000 1.356 320 H CB 0.413 30.569 29.762 0.656 0.000 1.401 320 H HN 0.249 nan 8.280 nan 0.000 0.524 321 A N 0.759 123.956 122.820 0.630 0.000 1.975 321 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 321 A C 2.202 179.964 177.584 0.296 0.000 1.170 321 A CA 0.973 53.280 52.037 0.449 0.000 0.656 321 A CB -0.314 18.958 19.000 0.453 0.000 0.821 321 A HN 0.425 nan 8.150 nan 0.000 0.449 322 K N -1.565 118.884 120.400 0.081 0.000 2.147 322 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 322 K C 1.418 177.761 176.600 -0.429 0.000 1.049 322 K CA 1.663 57.720 56.287 -0.383 0.000 0.936 322 K CB -0.201 31.943 32.500 -0.592 0.000 0.722 322 K HN 0.687 nan 8.250 nan 0.000 0.446 323 W N -1.290 120.040 121.300 0.049 0.000 2.893 323 W HA 0.176 4.836 4.660 -0.000 0.000 0.253 323 W C 0.064 176.313 176.519 -0.450 0.000 1.171 323 W CA -0.511 56.683 57.345 -0.252 0.000 1.480 323 W CB 0.518 29.678 29.460 -0.500 0.000 0.963 323 W HN -0.135 nan 8.180 nan 0.000 0.637 324 Y N 0.302 120.907 120.300 0.509 0.000 2.553 324 Y HA 0.312 4.862 4.550 -0.000 0.000 0.369 324 Y C -1.908 174.193 175.900 0.335 0.000 0.964 324 Y CA -2.338 56.001 58.100 0.397 0.000 1.156 324 Y CB -0.064 38.635 38.460 0.399 0.000 1.218 324 Y HN -0.207 nan 8.280 nan 0.000 0.630 325 P HA -0.198 nan 4.420 nan 0.000 0.217 325 P C 1.837 179.224 177.300 0.145 0.000 1.151 325 P CA 2.003 65.216 63.100 0.188 0.000 0.849 325 P CB 0.300 31.983 31.700 -0.029 0.000 0.787 326 G N -1.069 107.825 108.800 0.157 0.000 2.471 326 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 326 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 326 G C 0.396 175.385 174.900 0.149 0.000 1.125 326 G CA -0.055 45.123 45.100 0.129 0.000 0.775 326 G HN 0.425 nan 8.290 nan 0.000 0.548 327 C N 1.363 120.782 119.300 0.199 0.000 2.523 327 C HA 0.183 4.643 4.460 -0.000 0.000 0.406 327 C C 2.245 177.242 174.990 0.011 0.000 1.449 327 C CA 0.029 59.134 59.018 0.144 0.000 1.588 327 C CB 0.098 27.977 27.740 0.231 0.000 2.514 327 C HN 0.603 nan 8.230 nan 0.000 0.606 328 K N 3.927 124.277 120.400 -0.084 0.000 2.103 328 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 328 K C 1.664 178.130 176.600 -0.224 0.000 1.052 328 K CA 1.594 57.823 56.287 -0.098 0.000 0.945 328 K CB -0.399 32.074 32.500 -0.044 0.000 0.722 328 K HN 0.932 nan 8.250 nan 0.000 0.443 329 Y N 1.396 121.359 120.300 -0.562 0.000 2.333 329 Y HA -0.196 4.353 4.550 -0.000 0.000 0.290 329 Y C 1.736 177.563 175.900 -0.121 0.000 1.144 329 Y CA 1.076 58.980 58.100 -0.327 0.000 1.228 329 Y CB -0.125 38.096 38.460 -0.398 0.000 0.985 329 Y HN 0.134 nan 8.280 nan 0.000 0.542 330 L N -0.523 120.535 121.223 -0.275 0.000 2.072 330 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 330 L C 2.160 178.878 176.870 -0.254 0.000 1.079 330 L CA 1.449 56.119 54.840 -0.284 0.000 0.752 330 L CB -1.014 40.887 42.059 -0.264 0.000 0.906 330 L HN 0.338 nan 8.230 nan 0.000 0.436 331 L N -0.296 120.839 121.223 -0.147 0.000 2.083 331 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 331 L C 2.322 179.114 176.870 -0.129 0.000 1.083 331 L CA 1.731 56.517 54.840 -0.091 0.000 0.752 331 L CB -0.616 41.451 42.059 0.013 0.000 0.899 331 L HN 0.435 nan 8.230 nan 0.000 0.433 332 E N -1.376 118.729 120.200 -0.158 0.000 2.046 332 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 332 E C 2.080 178.547 176.600 -0.222 0.000 0.982 332 E CA 0.922 57.234 56.400 -0.146 0.000 0.800 332 E CB -0.228 29.405 29.700 -0.111 0.000 0.756 332 E HN 0.507 nan 8.360 nan 0.000 0.449 333 Q N 0.891 120.473 119.800 -0.364 0.000 1.990 333 Q HA -0.048 4.291 4.340 -0.000 0.000 0.200 333 Q C 1.793 177.441 176.000 -0.587 0.000 0.980 333 Q CA 1.275 56.792 55.803 -0.476 0.000 0.832 333 Q CB 0.006 28.361 28.738 -0.638 0.000 0.897 333 Q HN 0.159 nan 8.270 nan 0.000 0.427 334 K N -0.300 119.690 120.400 -0.683 0.000 2.358 334 K HA 0.230 4.550 4.320 -0.000 0.000 0.200 334 K C 0.413 176.789 176.600 -0.373 0.000 1.030 334 K CA 0.482 56.320 56.287 -0.747 0.000 1.097 334 K CB 1.096 32.804 32.500 -1.321 0.000 0.862 334 K HN 0.306 nan 8.250 nan 0.000 0.534 335 G N 1.870 110.533 108.800 -0.229 0.000 2.860 335 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.553 335 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.553 335 G C 0.398 175.291 174.900 -0.012 0.000 1.439 335 G CA -0.278 44.765 45.100 -0.095 0.000 0.879 335 G HN 0.243 nan 8.290 nan 0.000 0.545 336 Q N -0.208 119.597 119.800 0.008 0.000 1.990 336 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 336 Q C 2.432 178.465 176.000 0.054 0.000 0.980 336 Q CA 1.615 57.436 55.803 0.031 0.000 0.832 336 Q CB -0.141 28.607 28.738 0.017 0.000 0.897 336 Q HN 0.691 nan 8.270 nan 0.000 0.427 337 E N 0.427 120.653 120.200 0.044 0.000 2.219 337 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 337 E C 1.664 178.301 176.600 0.062 0.000 0.998 337 E CA 1.044 57.468 56.400 0.039 0.000 0.818 337 E CB -0.361 29.353 29.700 0.023 0.000 0.741 337 E HN 0.453 nan 8.360 nan 0.000 0.477 338 Y N 1.140 121.416 120.300 -0.039 0.000 2.109 338 Y HA -0.169 4.381 4.550 -0.000 0.000 0.285 338 Y C 2.266 178.166 175.900 -0.001 0.000 1.131 338 Y CA 1.516 59.592 58.100 -0.040 0.000 1.121 338 Y CB -0.250 38.156 38.460 -0.090 0.000 0.987 338 Y HN -0.108 nan 8.280 nan 0.000 0.495 339 I N 0.649 121.391 120.570 0.287 0.000 2.069 339 I HA -0.426 3.744 4.170 -0.000 0.000 0.237 339 I C 2.033 178.231 176.117 0.135 0.000 1.053 339 I CA 1.815 63.253 61.300 0.230 0.000 1.311 339 I CB -0.723 37.387 38.000 0.184 0.000 1.030 339 I HN 0.358 nan 8.210 nan 0.000 0.398 340 N N 0.980 119.731 118.700 0.085 0.000 2.192 340 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 340 N C 1.570 177.099 175.510 0.031 0.000 1.013 340 N CA 1.225 54.313 53.050 0.064 0.000 0.863 340 N CB -0.751 37.753 38.487 0.029 0.000 0.990 340 N HN 0.483 nan 8.380 nan 0.000 0.430 341 N N 1.280 119.960 118.700 -0.034 0.000 2.025 341 N HA -0.088 4.652 4.740 -0.000 0.000 0.194 341 N C 1.881 177.320 175.510 -0.118 0.000 1.044 341 N CA 0.966 53.959 53.050 -0.095 0.000 0.851 341 N CB -0.066 38.313 38.487 -0.180 0.000 1.036 341 N HN 0.187 nan 8.380 nan 0.000 0.422 342 I N 0.563 121.024 120.570 -0.182 0.000 2.208 342 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 342 I C 2.173 178.160 176.117 -0.216 0.000 1.097 342 I CA 1.164 62.333 61.300 -0.219 0.000 1.363 342 I CB -0.498 37.359 38.000 -0.239 0.000 1.051 342 I HN 0.319 nan 8.210 nan 0.000 0.413 343 H N 0.401 119.435 119.070 -0.060 0.000 2.428 343 H HA 0.006 4.562 4.556 -0.000 0.000 0.296 343 H C 2.417 177.732 175.328 -0.022 0.000 1.062 343 H CA 1.070 57.101 56.048 -0.028 0.000 1.350 343 H CB 0.177 29.924 29.762 -0.026 0.000 1.403 343 H HN 0.329 nan 8.280 nan 0.000 0.533 344 L N 0.197 121.449 121.223 0.050 0.000 2.027 344 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 344 L C 2.514 179.378 176.870 -0.009 0.000 1.074 344 L CA 1.441 56.288 54.840 0.012 0.000 0.745 344 L CB -0.796 41.261 42.059 -0.002 0.000 0.898 344 L HN 0.231 nan 8.230 nan 0.000 0.433 345 T N -2.161 112.377 114.554 -0.028 0.000 2.737 345 T HA -0.291 4.059 4.350 -0.000 0.000 0.269 345 T C 1.779 176.487 174.700 0.015 0.000 1.040 345 T CA 1.620 63.703 62.100 -0.028 0.000 1.142 345 T CB -0.499 68.333 68.868 -0.060 0.000 0.861 345 T HN 0.479 nan 8.240 nan 0.000 0.456 346 H N 0.506 119.496 119.070 -0.134 0.000 2.326 346 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 346 H C 2.428 177.704 175.328 -0.087 0.000 1.081 346 H CA 1.088 57.051 56.048 -0.141 0.000 1.334 346 H CB 0.068 29.695 29.762 -0.225 0.000 1.385 346 H HN 0.242 nan 8.280 nan 0.000 0.504 347 S N 0.774 116.418 115.700 -0.093 0.000 2.402 347 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 347 S C 2.186 176.730 174.600 -0.094 0.000 1.030 347 S CA 1.017 59.133 58.200 -0.139 0.000 1.003 347 S CB -0.254 62.907 63.200 -0.065 0.000 0.813 347 S HN 0.373 nan 8.310 nan 0.000 0.477 348 L N 0.975 122.169 121.223 -0.048 0.000 2.044 348 L HA -0.095 4.244 4.340 -0.000 0.000 0.205 348 L C 2.634 179.487 176.870 -0.028 0.000 1.075 348 L CA 1.475 56.295 54.840 -0.033 0.000 0.747 348 L CB -0.371 41.675 42.059 -0.021 0.000 0.903 348 L HN 0.369 nan 8.230 nan 0.000 0.435 349 E N 0.021 120.216 120.200 -0.008 0.000 2.097 349 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 349 E C 1.902 178.494 176.600 -0.013 0.000 1.000 349 E CA 1.782 58.189 56.400 0.012 0.000 0.804 349 E CB -0.002 29.744 29.700 0.075 0.000 0.740 349 E HN 0.504 nan 8.360 nan 0.000 0.454 350 E N -0.115 120.044 120.200 -0.068 0.000 2.038 350 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 350 E C 2.295 178.858 176.600 -0.061 0.000 1.000 350 E CA 1.302 57.645 56.400 -0.095 0.000 0.803 350 E CB -0.328 29.255 29.700 -0.195 0.000 0.750 350 E HN 0.403 nan 8.360 nan 0.000 0.448 351 C N 0.787 120.051 119.300 -0.060 0.000 2.422 351 C HA -0.087 4.373 4.460 -0.000 0.000 0.279 351 C C 2.474 177.447 174.990 -0.027 0.000 1.305 351 C CA 0.525 59.518 59.018 -0.041 0.000 1.757 351 C CB -1.006 26.711 27.740 -0.038 0.000 1.962 351 C HN 0.359 nan 8.230 nan 0.000 0.499 352 L N 0.193 121.402 121.223 -0.023 0.000 2.291 352 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 352 L C 2.390 179.253 176.870 -0.011 0.000 1.120 352 L CA 0.846 55.677 54.840 -0.015 0.000 0.799 352 L CB -0.345 41.708 42.059 -0.011 0.000 0.925 352 L HN 0.227 nan 8.230 nan 0.000 0.446 353 V N -0.687 119.219 119.914 -0.012 0.000 3.235 353 V HA -0.045 4.075 4.120 -0.000 0.000 0.259 353 V C 2.230 178.318 176.094 -0.010 0.000 1.133 353 V CA 0.779 63.074 62.300 -0.008 0.000 1.128 353 V CB -0.320 31.501 31.823 -0.003 0.000 0.757 353 V HN 0.363 nan 8.190 nan 0.000 0.469 354 R N 0.572 121.062 120.500 -0.016 0.000 2.276 354 R HA -0.074 4.266 4.340 -0.000 0.000 0.203 354 R C 2.298 178.590 176.300 -0.012 0.000 1.017 354 R CA 1.440 57.530 56.100 -0.016 0.000 1.010 354 R CB -0.354 29.933 30.300 -0.022 0.000 0.900 354 R HN 0.713 nan 8.270 nan 0.000 0.469 355 T N -2.707 111.841 114.554 -0.011 0.000 2.962 355 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 355 T C 1.616 176.312 174.700 -0.006 0.000 1.088 355 T CA 1.208 63.303 62.100 -0.009 0.000 1.127 355 T CB -0.068 68.795 68.868 -0.008 0.000 0.883 355 T HN -0.009 nan 8.240 nan 0.000 0.493 356 T N 1.426 115.977 114.554 -0.006 0.000 3.129 356 T HA 0.237 4.587 4.350 -0.000 0.000 0.251 356 T C 0.100 174.798 174.700 -0.004 0.000 1.117 356 T CA -0.103 61.995 62.100 -0.004 0.000 1.034 356 T CB -0.356 68.510 68.868 -0.002 0.000 0.968 356 T HN 0.653 nan 8.240 nan 0.000 0.526 357 E N 0.000 120.197 120.200 -0.006 0.000 2.725 357 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 357 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 357 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440