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 3cm2_1_E DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE RT 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.731 174.700 0.052 0.000 1.109 254 T CA 0.000 62.127 62.100 0.045 0.000 1.349 254 T CB 0.000 68.891 68.868 0.038 0.000 0.612 255 N N 3.300 122.048 118.700 0.079 0.000 2.819 255 N HA 0.259 4.999 4.740 -0.000 0.000 0.284 255 N C -0.079 175.507 175.510 0.128 0.000 1.196 255 N CA -0.157 52.958 53.050 0.109 0.000 1.114 255 N CB 0.024 38.608 38.487 0.162 0.000 1.437 255 N HN 0.596 nan 8.380 nan 0.000 0.518 256 L N 2.059 123.295 121.223 0.021 0.000 2.439 256 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 256 L C -1.597 175.096 176.870 -0.295 0.000 1.153 256 L CA -1.651 53.172 54.840 -0.027 0.000 0.808 256 L CB 0.021 42.079 42.059 -0.003 0.000 1.126 256 L HN 0.202 nan 8.230 nan 0.000 0.460 257 P HA 0.025 nan 4.420 nan 0.000 0.265 257 P C -0.022 177.137 177.300 -0.235 0.000 1.193 257 P CA -0.086 62.718 63.100 -0.495 0.000 0.765 257 P CB 0.703 32.413 31.700 0.017 0.000 0.823 258 R N 2.227 122.587 120.500 -0.233 0.000 2.148 258 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 258 R C 0.654 176.945 176.300 -0.015 0.000 1.088 258 R CA 0.920 56.964 56.100 -0.095 0.000 0.985 258 R CB 0.012 30.265 30.300 -0.078 0.000 0.880 258 R HN 0.415 nan 8.270 nan 0.000 0.451 259 N N -0.561 118.162 118.700 0.038 0.000 2.727 259 N HA 0.179 4.919 4.740 -0.000 0.000 0.252 259 N C -2.442 173.106 175.510 0.063 0.000 1.283 259 N CA -2.063 51.018 53.050 0.053 0.000 0.782 259 N CB 1.535 40.069 38.487 0.080 0.000 1.199 259 N HN -0.168 nan 8.380 nan 0.000 0.520 260 P HA -0.122 nan 4.420 nan 0.000 0.219 260 P C 1.321 178.583 177.300 -0.063 0.000 1.146 260 P CA 1.104 64.214 63.100 0.016 0.000 0.808 260 P CB 0.250 31.952 31.700 0.003 0.000 0.779 261 S N -1.673 113.968 115.700 -0.098 0.000 2.419 261 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 261 S C 1.581 176.045 174.600 -0.227 0.000 1.016 261 S CA 1.054 59.164 58.200 -0.149 0.000 0.974 261 S CB -0.919 62.192 63.200 -0.149 0.000 0.786 261 S HN -0.014 nan 8.310 nan 0.000 0.492 262 M N 1.039 120.473 119.600 -0.277 0.000 2.475 262 M HA 0.442 4.922 4.480 -0.000 0.000 0.261 262 M C 1.858 177.821 176.300 -0.562 0.000 1.177 262 M CA 0.118 55.180 55.300 -0.396 0.000 0.979 262 M CB -0.704 31.534 32.600 -0.602 0.000 1.482 262 M HN 0.529 nan 8.290 nan 0.000 0.484 263 A N 0.172 122.673 122.820 -0.532 0.000 1.930 263 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 263 A C 0.675 177.830 177.584 -0.715 0.000 1.175 263 A CA 1.109 52.624 52.037 -0.870 0.000 0.627 263 A CB -0.260 18.565 19.000 -0.292 0.000 0.815 263 A HN 0.314 nan 8.150 nan 0.000 0.443 264 D N -1.838 118.339 120.400 -0.371 0.000 2.350 264 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 264 D C 0.645 176.849 176.300 -0.159 0.000 1.119 264 D CA -0.295 53.587 54.000 -0.195 0.000 0.886 264 D CB 0.541 41.274 40.800 -0.111 0.000 1.195 264 D HN 0.339 nan 8.370 nan 0.000 0.437 265 Y N 2.393 122.602 120.300 -0.152 0.000 2.207 265 Y HA -0.254 4.296 4.550 -0.000 0.000 0.287 265 Y C 1.688 177.568 175.900 -0.033 0.000 1.156 265 Y CA 1.805 59.861 58.100 -0.074 0.000 1.182 265 Y CB 0.224 38.678 38.460 -0.010 0.000 0.979 265 Y HN 0.479 nan 8.280 nan 0.000 0.521 266 E N 0.114 120.340 120.200 0.044 0.000 2.118 266 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 266 E C 2.362 178.907 176.600 -0.092 0.000 0.992 266 E CA 0.998 57.389 56.400 -0.014 0.000 0.804 266 E CB -0.349 29.371 29.700 0.034 0.000 0.741 266 E HN 0.615 nan 8.360 nan 0.000 0.458 267 A N 1.294 124.038 122.820 -0.127 0.000 2.019 267 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 267 A C 2.016 179.541 177.584 -0.100 0.000 1.164 267 A CA 1.134 53.084 52.037 -0.145 0.000 0.644 267 A CB -0.233 18.646 19.000 -0.201 0.000 0.805 267 A HN 0.080 nan 8.150 nan 0.000 0.449 268 R N -0.640 119.772 120.500 -0.146 0.000 2.066 268 R HA -0.001 4.339 4.340 -0.000 0.000 0.224 268 R C 1.956 178.280 176.300 0.041 0.000 1.122 268 R CA 1.364 57.429 56.100 -0.057 0.000 0.974 268 R CB -0.572 29.704 30.300 -0.040 0.000 0.871 268 R HN 0.653 nan 8.270 nan 0.000 0.435 269 I N -1.014 119.459 120.570 -0.162 0.000 2.567 269 I HA -0.175 3.994 4.170 -0.000 0.000 0.257 269 I C 2.052 178.234 176.117 0.110 0.000 1.184 269 I CA 1.183 62.466 61.300 -0.028 0.000 1.451 269 I CB -0.678 37.159 38.000 -0.271 0.000 1.089 269 I HN -0.058 nan 8.210 nan 0.000 0.441 270 F N 2.751 122.664 119.950 -0.062 0.000 2.126 270 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 270 F C 2.734 178.506 175.800 -0.046 0.000 1.096 270 F CA 2.288 60.261 58.000 -0.045 0.000 1.255 270 F CB -0.650 38.307 39.000 -0.072 0.000 0.997 270 F HN 0.280 nan 8.300 nan 0.000 0.479 271 T N -2.461 112.083 114.554 -0.017 0.000 3.025 271 T HA -0.218 4.132 4.350 -0.000 0.000 0.270 271 T C 1.348 175.812 174.700 -0.393 0.000 1.126 271 T CA 1.068 63.035 62.100 -0.222 0.000 1.105 271 T CB -1.131 67.579 68.868 -0.263 0.000 0.884 271 T HN 0.253 nan 8.240 nan 0.000 0.522 272 F N 1.374 121.233 119.950 -0.152 0.000 2.645 272 F HA 0.491 5.018 4.527 -0.000 0.000 0.300 272 F C 2.258 178.031 175.800 -0.046 0.000 1.115 272 F CA -0.812 57.109 58.000 -0.131 0.000 1.355 272 F CB -0.485 38.300 39.000 -0.358 0.000 1.026 272 F HN 0.215 nan 8.300 nan 0.000 0.536 273 G N 0.494 109.260 108.800 -0.055 0.000 2.808 273 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.225 273 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.225 273 G C 0.769 175.680 174.900 0.018 0.000 1.210 273 G CA 1.449 46.480 45.100 -0.115 0.000 0.777 273 G HN 0.301 nan 8.290 nan 0.000 0.640 274 T N 0.198 114.788 114.554 0.060 0.000 3.029 274 T HA 0.336 4.686 4.350 -0.000 0.000 0.346 274 T C -0.947 173.874 174.700 0.201 0.000 1.211 274 T CA -0.430 61.719 62.100 0.082 0.000 1.009 274 T CB 0.592 69.468 68.868 0.013 0.000 1.084 274 T HN 0.348 nan 8.240 nan 0.000 0.536 275 W N 6.034 127.342 121.300 0.013 0.000 2.296 275 W HA 0.377 5.037 4.660 -0.000 0.000 0.316 275 W C 0.199 176.686 176.519 -0.053 0.000 1.022 275 W CA -1.210 56.171 57.345 0.061 0.000 1.324 275 W CB 0.653 30.210 29.460 0.163 0.000 1.227 275 W HN 0.702 nan 8.180 nan 0.000 0.409 276 I N 2.688 122.889 120.570 -0.616 0.000 3.883 276 I HA 0.218 4.388 4.170 -0.000 0.000 0.326 276 I C -0.704 174.936 176.117 -0.796 0.000 1.283 276 I CA -0.096 60.816 61.300 -0.647 0.000 1.161 276 I CB -0.244 37.370 38.000 -0.644 0.000 1.012 276 I HN 0.102 nan 8.210 nan 0.000 0.421 277 Y N 1.251 121.110 120.300 -0.734 0.000 2.432 277 Y HA 0.351 4.901 4.550 -0.000 0.000 0.322 277 Y C 2.070 177.868 175.900 -0.170 0.000 1.246 277 Y CA -0.122 57.676 58.100 -0.504 0.000 1.268 277 Y CB 1.221 39.258 38.460 -0.705 0.000 1.276 277 Y HN 0.031 nan 8.280 nan 0.000 0.499 278 S N -0.746 115.025 115.700 0.119 0.000 2.368 278 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 278 S C 0.572 175.262 174.600 0.150 0.000 1.030 278 S CA 0.495 58.764 58.200 0.115 0.000 0.999 278 S CB -0.742 62.526 63.200 0.113 0.000 0.844 278 S HN 0.319 nan 8.310 nan 0.000 0.459 279 V N 4.237 124.259 119.914 0.181 0.000 2.529 279 V HA 0.085 4.205 4.120 -0.000 0.000 0.292 279 V C 0.826 176.968 176.094 0.080 0.000 1.028 279 V CA -0.531 61.814 62.300 0.075 0.000 1.074 279 V CB -0.162 31.568 31.823 -0.155 0.000 0.958 279 V HN 0.539 nan 8.190 nan 0.000 0.481 280 N N 4.675 123.360 118.700 -0.025 0.000 2.357 280 N HA -0.047 4.693 4.740 -0.000 0.000 0.257 280 N C 1.303 176.614 175.510 -0.333 0.000 1.250 280 N CA 0.157 53.154 53.050 -0.089 0.000 0.862 280 N CB 0.734 39.181 38.487 -0.066 0.000 1.066 280 N HN 0.826 nan 8.380 nan 0.000 0.468 281 K N 3.127 123.257 120.400 -0.451 0.000 2.103 281 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 281 K C 1.084 177.187 176.600 -0.829 0.000 1.052 281 K CA 1.174 56.839 56.287 -1.037 0.000 0.945 281 K CB 0.012 31.936 32.500 -0.961 0.000 0.722 281 K HN 0.425 nan 8.250 nan 0.000 0.443 282 E N 1.454 121.430 120.200 -0.373 0.000 2.072 282 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 282 E C 2.172 178.717 176.600 -0.092 0.000 0.985 282 E CA 1.390 57.711 56.400 -0.131 0.000 0.801 282 E CB -0.062 29.643 29.700 0.008 0.000 0.750 282 E HN 0.382 nan 8.360 nan 0.000 0.452 283 Q N 0.017 119.728 119.800 -0.149 0.000 2.050 283 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 283 Q C 2.218 178.084 176.000 -0.223 0.000 0.980 283 Q CA 1.124 56.850 55.803 -0.129 0.000 0.840 283 Q CB -0.146 28.538 28.738 -0.089 0.000 0.898 283 Q HN 0.271 nan 8.270 nan 0.000 0.424 284 L N -0.052 120.961 121.223 -0.351 0.000 1.989 284 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 284 L C 2.508 179.320 176.870 -0.097 0.000 1.071 284 L CA 1.197 55.868 54.840 -0.280 0.000 0.749 284 L CB -0.640 41.015 42.059 -0.674 0.000 0.890 284 L HN 0.248 nan 8.230 nan 0.000 0.431 285 A N -0.208 122.452 122.820 -0.267 0.000 1.883 285 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 285 A C 2.405 180.075 177.584 0.143 0.000 1.186 285 A CA 1.966 53.976 52.037 -0.045 0.000 0.624 285 A CB -0.655 18.186 19.000 -0.266 0.000 0.822 285 A HN 0.322 nan 8.150 nan 0.000 0.444 286 R N -0.631 119.992 120.500 0.205 0.000 2.105 286 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 286 R C 1.968 178.277 176.300 0.016 0.000 1.135 286 R CA 1.226 57.466 56.100 0.234 0.000 0.967 286 R CB -0.322 30.072 30.300 0.156 0.000 0.861 286 R HN 0.478 nan 8.270 nan 0.000 0.442 287 A N -0.812 121.732 122.820 -0.460 0.000 2.235 287 A HA 0.189 4.509 4.320 -0.000 0.000 0.208 287 A C 1.234 178.570 177.584 -0.413 0.000 1.172 287 A CA 0.853 52.195 52.037 -1.158 0.000 0.786 287 A CB -0.087 18.259 19.000 -1.091 0.000 0.804 287 A HN 0.553 nan 8.150 nan 0.000 0.479 288 G N -2.284 106.465 108.800 -0.085 0.000 2.179 288 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 288 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 288 G C -0.086 174.775 174.900 -0.065 0.000 0.990 288 G CA -0.045 45.021 45.100 -0.057 0.000 0.646 288 G HN 0.294 nan 8.290 nan 0.000 0.517 289 F N 0.943 120.972 119.950 0.132 0.000 2.375 289 F HA 0.704 5.231 4.527 -0.000 0.000 0.333 289 F C 0.646 176.585 175.800 0.231 0.000 1.104 289 F CA -1.003 57.045 58.000 0.080 0.000 1.149 289 F CB 0.746 39.749 39.000 0.004 0.000 1.190 289 F HN 0.285 nan 8.300 nan 0.000 0.533 290 Y N -0.011 120.429 120.300 0.232 0.000 2.512 290 Y HA 0.853 5.403 4.550 -0.000 0.000 0.348 290 Y C -0.629 175.052 175.900 -0.366 0.000 0.990 290 Y CA -2.219 55.816 58.100 -0.108 0.000 1.033 290 Y CB 0.605 39.005 38.460 -0.101 0.000 1.259 290 Y HN 0.752 nan 8.280 nan 0.000 0.461 291 A N 3.267 125.550 122.820 -0.896 0.000 2.371 291 A HA 0.400 4.719 4.320 -0.000 0.000 0.257 291 A C 0.363 177.834 177.584 -0.188 0.000 1.089 291 A CA -0.636 51.026 52.037 -0.625 0.000 0.794 291 A CB 0.234 18.718 19.000 -0.861 0.000 1.029 291 A HN 1.064 nan 8.150 nan 0.000 0.488 292 L N 1.734 122.912 121.223 -0.075 0.000 2.529 292 L HA 0.189 4.529 4.340 -0.000 0.000 0.223 292 L C 1.826 178.711 176.870 0.025 0.000 1.113 292 L CA 0.920 55.760 54.840 -0.001 0.000 0.861 292 L CB -0.122 41.928 42.059 -0.014 0.000 1.012 292 L HN 1.183 nan 8.230 nan 0.000 0.461 293 G N 0.480 109.304 108.800 0.040 0.000 2.179 293 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 293 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 293 G C 0.221 175.156 174.900 0.058 0.000 0.977 293 G CA 0.098 45.230 45.100 0.054 0.000 0.641 293 G HN 0.418 nan 8.290 nan 0.000 0.533 294 E N 0.493 120.725 120.200 0.054 0.000 2.207 294 E HA 0.492 4.842 4.350 -0.000 0.000 0.250 294 E C 1.131 177.752 176.600 0.035 0.000 0.890 294 E CA 0.314 56.737 56.400 0.038 0.000 0.749 294 E CB 0.380 30.090 29.700 0.016 0.000 1.193 294 E HN 1.367 nan 8.360 nan 0.000 0.423 295 G N 4.870 113.703 108.800 0.056 0.000 2.566 295 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.280 295 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.280 295 G C 0.316 175.121 174.900 -0.158 0.000 1.225 295 G CA 0.452 45.565 45.100 0.021 0.000 0.966 295 G HN 0.734 nan 8.290 nan 0.000 0.560 296 D N 0.801 120.896 120.400 -0.508 0.000 2.370 296 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 296 D C 0.675 177.027 176.300 0.087 0.000 1.143 296 D CA 0.073 53.761 54.000 -0.519 0.000 0.834 296 D CB -0.118 40.097 40.800 -0.974 0.000 0.944 296 D HN 0.610 nan 8.370 nan 0.000 0.504 297 K N 0.674 121.101 120.400 0.044 0.000 2.436 297 K HA 0.223 4.543 4.320 -0.000 0.000 0.282 297 K C 0.147 176.772 176.600 0.043 0.000 1.044 297 K CA -0.051 56.259 56.287 0.039 0.000 1.028 297 K CB 1.075 33.568 32.500 -0.013 0.000 0.919 297 K HN 0.157 nan 8.250 nan 0.000 0.474 298 V N -0.100 119.822 119.914 0.015 0.000 3.074 298 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 298 V C -0.751 175.248 176.094 -0.159 0.000 1.117 298 V CA -1.053 61.184 62.300 -0.105 0.000 1.014 298 V CB 2.080 33.844 31.823 -0.098 0.000 1.057 298 V HN 0.645 nan 8.190 nan 0.000 0.438 299 K N 1.027 121.255 120.400 -0.287 0.000 2.464 299 K HA 0.583 4.903 4.320 -0.000 0.000 0.253 299 K C -1.302 175.226 176.600 -0.119 0.000 0.933 299 K CA -0.485 55.648 56.287 -0.257 0.000 0.801 299 K CB 2.093 34.303 32.500 -0.483 0.000 1.271 299 K HN 1.065 nan 8.250 nan 0.000 0.430 300 C N 4.479 123.763 119.300 -0.025 0.000 2.632 300 C HA 0.165 4.625 4.460 -0.000 0.000 0.415 300 C C 1.886 176.886 174.990 0.017 0.000 1.332 300 C CA -0.455 58.449 59.018 -0.191 0.000 1.874 300 C CB -1.228 26.297 27.740 -0.357 0.000 2.596 300 C HN 0.915 nan 8.230 nan 0.000 0.590 301 F N 3.607 123.642 119.950 0.142 0.000 2.408 301 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 301 F C 2.014 177.858 175.800 0.074 0.000 1.090 301 F CA 1.835 59.960 58.000 0.208 0.000 1.427 301 F CB -0.793 38.245 39.000 0.064 0.000 1.070 301 F HN 0.828 nan 8.300 nan 0.000 0.549 302 H N 0.541 119.087 119.070 -0.873 0.000 2.379 302 H HA 0.014 4.570 4.556 -0.000 0.000 0.308 302 H C 2.160 177.349 175.328 -0.232 0.000 1.047 302 H CA 1.769 57.422 56.048 -0.658 0.000 1.371 302 H CB -0.123 29.143 29.762 -0.827 0.000 1.449 302 H HN 0.441 nan 8.280 nan 0.000 0.564 303 C N -0.742 118.545 119.300 -0.021 0.000 2.634 303 C HA 0.482 4.942 4.460 -0.000 0.000 0.268 303 C C 1.876 176.817 174.990 -0.081 0.000 1.322 303 C CA 0.585 59.618 59.018 0.025 0.000 1.737 303 C CB -0.021 27.801 27.740 0.136 0.000 1.976 303 C HN 0.755 nan 8.230 nan 0.000 0.547 304 G N 0.540 109.267 108.800 -0.123 0.000 2.179 304 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.260 304 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.260 304 G C 0.471 175.208 174.900 -0.272 0.000 0.977 304 G CA 0.273 45.295 45.100 -0.130 0.000 0.641 304 G HN 1.283 nan 8.290 nan 0.000 0.533 305 G N 0.407 108.891 108.800 -0.527 0.000 2.313 305 G HA2 0.609 4.569 3.960 -0.000 0.000 0.250 305 G HA3 0.609 4.569 3.960 -0.000 0.000 0.250 305 G C 0.557 175.056 174.900 -0.668 0.000 1.281 305 G CA 0.772 45.099 45.100 -1.288 0.000 0.917 305 G HN 1.250 nan 8.290 nan 0.000 0.501 306 G N 0.093 108.676 108.800 -0.361 0.000 2.432 306 G HA2 0.623 4.583 3.960 -0.000 0.000 0.331 306 G HA3 0.623 4.583 3.960 -0.000 0.000 0.331 306 G C -1.449 173.403 174.900 -0.079 0.000 1.170 306 G CA -0.580 44.440 45.100 -0.133 0.000 0.943 306 G HN 0.550 nan 8.290 nan 0.000 0.483 307 L N 0.630 121.757 121.223 -0.159 0.000 2.482 307 L HA 0.682 5.022 4.340 -0.000 0.000 0.263 307 L C 0.277 177.002 176.870 -0.242 0.000 0.957 307 L CA -0.560 54.069 54.840 -0.352 0.000 0.836 307 L CB 1.952 43.699 42.059 -0.520 0.000 1.324 307 L HN 0.850 nan 8.230 nan 0.000 0.406 308 T N -1.690 112.641 114.554 -0.372 0.000 2.831 308 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 308 T C -0.537 173.961 174.700 -0.336 0.000 1.070 308 T CA -0.685 61.285 62.100 -0.216 0.000 1.010 308 T CB 1.806 70.586 68.868 -0.147 0.000 1.264 308 T HN 0.497 nan 8.240 nan 0.000 0.532 309 D N -0.400 119.913 120.400 -0.145 0.000 2.718 309 D HA -0.131 4.509 4.640 -0.000 0.000 0.242 309 D C -1.290 174.948 176.300 -0.104 0.000 1.123 309 D CA 0.214 54.146 54.000 -0.112 0.000 0.690 309 D CB -1.365 39.357 40.800 -0.130 0.000 1.059 309 D HN 0.551 nan 8.370 nan 0.000 0.429 310 W N 1.694 122.931 121.300 -0.104 0.000 2.253 310 W HA 0.273 4.933 4.660 -0.000 0.000 0.322 310 W C 1.207 177.726 176.519 -0.001 0.000 1.342 310 W CA -0.290 57.030 57.345 -0.041 0.000 1.218 310 W CB 0.547 29.993 29.460 -0.023 0.000 1.205 310 W HN -0.183 nan 8.180 nan 0.000 0.551 311 K N 5.267 125.801 120.400 0.223 0.000 2.144 311 K HA 0.165 4.485 4.320 -0.000 0.000 0.270 311 K C -1.355 175.368 176.600 0.204 0.000 1.005 311 K CA -2.084 54.304 56.287 0.169 0.000 0.932 311 K CB 0.287 32.855 32.500 0.114 0.000 1.021 311 K HN 0.122 nan 8.250 nan 0.000 0.462 312 P HA -0.230 nan 4.420 nan 0.000 0.218 312 P C 0.983 178.368 177.300 0.142 0.000 1.152 312 P CA 1.618 64.801 63.100 0.138 0.000 0.857 312 P CB 0.183 31.942 31.700 0.098 0.000 0.787 313 S N -2.141 113.642 115.700 0.139 0.000 2.527 313 S HA 0.014 4.484 4.470 -0.000 0.000 0.222 313 S C 0.776 175.482 174.600 0.177 0.000 0.985 313 S CA -0.188 58.093 58.200 0.134 0.000 0.921 313 S CB -0.726 62.538 63.200 0.106 0.000 0.772 313 S HN 0.176 nan 8.310 nan 0.000 0.529 314 E N 2.094 122.436 120.200 0.236 0.000 2.383 314 E HA 0.149 4.499 4.350 -0.000 0.000 0.264 314 E C -0.748 176.068 176.600 0.361 0.000 1.050 314 E CA -0.066 56.519 56.400 0.308 0.000 0.896 314 E CB 0.454 30.365 29.700 0.352 0.000 0.982 314 E HN 0.343 nan 8.360 nan 0.000 0.424 315 D N 3.569 124.193 120.400 0.374 0.000 2.303 315 D HA 0.133 4.773 4.640 -0.000 0.000 0.236 315 D C -1.979 174.624 176.300 0.506 0.000 1.068 315 D CA -2.331 51.894 54.000 0.375 0.000 0.830 315 D CB 1.613 42.620 40.800 0.344 0.000 1.109 315 D HN 0.072 nan 8.370 nan 0.000 0.496 316 P HA -0.119 nan 4.420 nan 0.000 0.215 316 P C 1.067 178.749 177.300 0.638 0.000 1.157 316 P CA 1.263 64.662 63.100 0.498 0.000 0.874 316 P CB 0.093 31.858 31.700 0.109 0.000 0.790 317 W N 0.311 121.910 121.300 0.498 0.000 2.355 317 W HA -0.119 4.541 4.660 -0.000 0.000 0.309 317 W C 2.495 179.344 176.519 0.551 0.000 1.206 317 W CA 0.702 58.319 57.345 0.455 0.000 1.284 317 W CB -0.516 29.088 29.460 0.241 0.000 1.145 317 W HN 0.026 nan 8.180 nan 0.000 0.502 318 E N -0.164 120.487 120.200 0.751 0.000 2.051 318 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 318 E C 2.197 179.065 176.600 0.446 0.000 0.991 318 E CA 1.108 57.826 56.400 0.531 0.000 0.799 318 E CB -0.369 29.565 29.700 0.390 0.000 0.748 318 E HN 0.262 nan 8.360 nan 0.000 0.449 319 Q N -0.018 120.075 119.800 0.488 0.000 2.084 319 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 319 Q C 2.011 178.378 176.000 0.610 0.000 0.978 319 Q CA 1.391 57.463 55.803 0.448 0.000 0.844 319 Q CB -0.609 28.301 28.738 0.285 0.000 0.898 319 Q HN 0.561 nan 8.270 nan 0.000 0.426 320 H N 0.052 119.518 119.070 0.660 0.000 2.353 320 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 320 H C 1.850 177.503 175.328 0.541 0.000 1.103 320 H CA 1.307 57.789 56.048 0.723 0.000 1.293 320 H CB 0.304 30.480 29.762 0.689 0.000 1.372 320 H HN 0.312 nan 8.280 nan 0.000 0.501 321 A N 0.549 123.731 122.820 0.604 0.000 1.930 321 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 321 A C 2.229 179.979 177.584 0.276 0.000 1.176 321 A CA 1.232 53.513 52.037 0.406 0.000 0.632 321 A CB -0.339 18.885 19.000 0.374 0.000 0.819 321 A HN 0.409 nan 8.150 nan 0.000 0.445 322 K N -1.348 119.095 120.400 0.072 0.000 2.002 322 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 322 K C 1.783 178.173 176.600 -0.350 0.000 1.048 322 K CA 1.818 57.873 56.287 -0.387 0.000 0.930 322 K CB -0.267 31.875 32.500 -0.597 0.000 0.714 322 K HN 0.636 nan 8.250 nan 0.000 0.438 323 W N -0.769 120.421 121.300 -0.183 0.000 2.539 323 W HA 0.035 4.694 4.660 -0.000 0.000 0.281 323 W C 0.365 176.522 176.519 -0.602 0.000 1.220 323 W CA 0.154 57.192 57.345 -0.512 0.000 1.332 323 W CB 0.277 29.234 29.460 -0.838 0.000 1.095 323 W HN 0.006 nan 8.180 nan 0.000 0.571 324 Y N 0.151 120.727 120.300 0.460 0.000 2.480 324 Y HA 0.264 4.814 4.550 -0.000 0.000 0.356 324 Y C -1.635 174.455 175.900 0.315 0.000 0.922 324 Y CA -2.118 56.208 58.100 0.376 0.000 1.146 324 Y CB -0.099 38.608 38.460 0.412 0.000 1.185 324 Y HN -0.205 nan 8.280 nan 0.000 0.624 325 P HA -0.185 nan 4.420 nan 0.000 0.217 325 P C 1.606 178.986 177.300 0.133 0.000 1.148 325 P CA 1.671 64.880 63.100 0.182 0.000 0.828 325 P CB 0.214 31.906 31.700 -0.013 0.000 0.783 326 G N -0.790 108.101 108.800 0.153 0.000 2.882 326 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.206 326 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.206 326 G C 0.359 175.329 174.900 0.117 0.000 1.155 326 G CA -0.218 44.948 45.100 0.110 0.000 0.800 326 G HN 0.401 nan 8.290 nan 0.000 0.524 327 C N 0.659 120.041 119.300 0.136 0.000 2.499 327 C HA 0.399 4.859 4.460 -0.000 0.000 0.386 327 C C 1.980 176.957 174.990 -0.021 0.000 1.293 327 C CA -0.747 58.339 59.018 0.113 0.000 1.884 327 C CB 0.647 28.490 27.740 0.172 0.000 2.509 327 C HN 0.519 nan 8.230 nan 0.000 0.566 328 K N 3.094 123.432 120.400 -0.104 0.000 2.211 328 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 328 K C 1.387 177.798 176.600 -0.314 0.000 1.050 328 K CA 1.571 57.722 56.287 -0.227 0.000 0.945 328 K CB -0.198 32.175 32.500 -0.212 0.000 0.732 328 K HN 0.933 nan 8.250 nan 0.000 0.451 329 Y N 1.179 121.128 120.300 -0.586 0.000 2.220 329 Y HA -0.213 4.337 4.550 -0.000 0.000 0.291 329 Y C 1.934 177.763 175.900 -0.119 0.000 1.129 329 Y CA 1.172 59.085 58.100 -0.312 0.000 1.161 329 Y CB -0.308 37.972 38.460 -0.300 0.000 0.997 329 Y HN 0.033 nan 8.280 nan 0.000 0.522 330 L N 0.063 121.190 121.223 -0.159 0.000 1.989 330 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 330 L C 2.321 179.047 176.870 -0.241 0.000 1.071 330 L CA 1.933 56.651 54.840 -0.204 0.000 0.749 330 L CB -1.254 40.656 42.059 -0.249 0.000 0.890 330 L HN 0.409 nan 8.230 nan 0.000 0.431 331 L N -0.085 121.040 121.223 -0.164 0.000 1.990 331 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 331 L C 2.409 179.171 176.870 -0.181 0.000 1.072 331 L CA 2.150 56.909 54.840 -0.135 0.000 0.755 331 L CB -0.762 41.246 42.059 -0.085 0.000 0.889 331 L HN 0.449 nan 8.230 nan 0.000 0.432 332 E N -1.372 118.706 120.200 -0.203 0.000 2.150 332 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 332 E C 2.107 178.551 176.600 -0.262 0.000 0.985 332 E CA 0.970 57.257 56.400 -0.188 0.000 0.814 332 E CB -0.038 29.579 29.700 -0.139 0.000 0.752 332 E HN 0.599 nan 8.360 nan 0.000 0.466 333 Q N 0.003 119.559 119.800 -0.407 0.000 2.163 333 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 333 Q C 1.665 177.306 176.000 -0.598 0.000 0.954 333 Q CA 0.873 56.370 55.803 -0.510 0.000 0.851 333 Q CB 0.330 28.660 28.738 -0.681 0.000 0.928 333 Q HN 0.063 nan 8.270 nan 0.000 0.459 334 K N -0.735 119.300 120.400 -0.609 0.000 2.399 334 K HA 0.260 4.580 4.320 -0.000 0.000 0.196 334 K C 0.646 177.064 176.600 -0.303 0.000 1.103 334 K CA 0.741 56.636 56.287 -0.655 0.000 0.986 334 K CB 1.088 33.016 32.500 -0.954 0.000 0.952 334 K HN 0.230 nan 8.250 nan 0.000 0.541 335 G N 2.434 111.116 108.800 -0.198 0.000 2.712 335 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.686 335 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.686 335 G C 0.536 175.426 174.900 -0.016 0.000 1.321 335 G CA 0.105 45.149 45.100 -0.093 0.000 0.813 335 G HN 0.216 nan 8.290 nan 0.000 0.599 336 Q N -0.422 119.368 119.800 -0.015 0.000 2.291 336 Q HA -0.047 4.293 4.340 -0.000 0.000 0.205 336 Q C 1.654 177.664 176.000 0.018 0.000 0.970 336 Q CA 1.839 57.642 55.803 0.000 0.000 0.876 336 Q CB 0.018 28.748 28.738 -0.013 0.000 0.935 336 Q HN 0.659 nan 8.270 nan 0.000 0.455 337 E N 0.516 120.731 120.200 0.025 0.000 2.051 337 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 337 E C 1.749 178.379 176.600 0.051 0.000 0.979 337 E CA 0.922 57.338 56.400 0.027 0.000 0.803 337 E CB -0.417 29.295 29.700 0.020 0.000 0.761 337 E HN 0.509 nan 8.360 nan 0.000 0.451 338 Y N 1.640 121.912 120.300 -0.046 0.000 2.128 338 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 338 Y C 2.178 178.081 175.900 0.005 0.000 1.154 338 Y CA 1.686 59.764 58.100 -0.037 0.000 1.149 338 Y CB -0.260 38.144 38.460 -0.093 0.000 0.976 338 Y HN -0.079 nan 8.280 nan 0.000 0.505 339 I N 0.261 120.907 120.570 0.126 0.000 2.163 339 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 339 I C 2.043 178.179 176.117 0.032 0.000 1.081 339 I CA 1.447 62.798 61.300 0.084 0.000 1.353 339 I CB -0.610 37.456 38.000 0.110 0.000 1.054 339 I HN 0.232 nan 8.210 nan 0.000 0.407 340 N N 0.985 119.691 118.700 0.009 0.000 2.149 340 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 340 N C 1.605 177.120 175.510 0.008 0.000 1.019 340 N CA 1.155 54.208 53.050 0.005 0.000 0.857 340 N CB -0.805 37.675 38.487 -0.011 0.000 0.997 340 N HN 0.450 nan 8.380 nan 0.000 0.426 341 N N 1.183 119.857 118.700 -0.044 0.000 2.043 341 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 341 N C 1.498 176.960 175.510 -0.079 0.000 1.037 341 N CA 1.067 54.071 53.050 -0.076 0.000 0.851 341 N CB 0.019 38.429 38.487 -0.129 0.000 1.027 341 N HN 0.027 nan 8.380 nan 0.000 0.422 342 I N 1.283 121.766 120.570 -0.145 0.000 2.118 342 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 342 I C 2.163 178.286 176.117 0.009 0.000 1.070 342 I CA 1.549 62.801 61.300 -0.080 0.000 1.327 342 I CB -1.902 36.016 38.000 -0.137 0.000 1.034 342 I HN 0.281 nan 8.210 nan 0.000 0.405 343 H N 0.240 119.280 119.070 -0.051 0.000 2.321 343 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 343 H C 2.328 177.653 175.328 -0.006 0.000 1.087 343 H CA 1.337 57.358 56.048 -0.045 0.000 1.319 343 H CB -0.310 29.413 29.762 -0.066 0.000 1.379 343 H HN 0.161 nan 8.280 nan 0.000 0.501 344 L N -0.255 121.021 121.223 0.089 0.000 2.012 344 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 344 L C 2.142 179.016 176.870 0.008 0.000 1.073 344 L CA 1.831 56.692 54.840 0.035 0.000 0.748 344 L CB -0.381 41.685 42.059 0.012 0.000 0.891 344 L HN 0.372 nan 8.230 nan 0.000 0.431 345 T N -2.057 112.493 114.554 -0.007 0.000 2.788 345 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 345 T C 1.707 176.341 174.700 -0.111 0.000 1.044 345 T CA 1.115 63.179 62.100 -0.061 0.000 1.139 345 T CB -0.352 68.465 68.868 -0.085 0.000 0.867 345 T HN 0.454 nan 8.240 nan 0.000 0.454 346 H N 0.790 119.787 119.070 -0.122 0.000 2.389 346 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 346 H C 2.651 177.915 175.328 -0.107 0.000 1.081 346 H CA 1.416 57.379 56.048 -0.142 0.000 1.345 346 H CB 0.008 29.630 29.762 -0.235 0.000 1.393 346 H HN 0.333 nan 8.280 nan 0.000 0.520 347 S N 0.965 116.679 115.700 0.025 0.000 2.368 347 S HA -0.089 4.380 4.470 -0.000 0.000 0.224 347 S C 2.285 176.874 174.600 -0.018 0.000 1.029 347 S CA 0.402 58.603 58.200 0.001 0.000 0.988 347 S CB -0.256 62.950 63.200 0.011 0.000 0.838 347 S HN 0.280 nan 8.310 nan 0.000 0.462 348 L N 1.672 122.879 121.223 -0.028 0.000 1.994 348 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 348 L C 2.875 179.716 176.870 -0.048 0.000 1.071 348 L CA 1.759 56.577 54.840 -0.036 0.000 0.745 348 L CB -0.489 41.546 42.059 -0.040 0.000 0.892 348 L HN 0.332 nan 8.230 nan 0.000 0.431 349 E N 0.418 120.573 120.200 -0.076 0.000 2.097 349 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 349 E C 1.865 178.428 176.600 -0.062 0.000 1.000 349 E CA 1.766 58.114 56.400 -0.087 0.000 0.804 349 E CB 0.000 29.608 29.700 -0.153 0.000 0.740 349 E HN 0.575 nan 8.360 nan 0.000 0.454 350 E N -0.300 119.869 120.200 -0.051 0.000 2.077 350 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 350 E C 2.335 178.918 176.600 -0.028 0.000 0.989 350 E CA 1.303 57.682 56.400 -0.035 0.000 0.800 350 E CB -0.273 29.411 29.700 -0.027 0.000 0.746 350 E HN 0.315 nan 8.360 nan 0.000 0.452 351 C N 0.492 119.776 119.300 -0.026 0.000 2.446 351 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 351 C C 2.472 177.449 174.990 -0.021 0.000 1.275 351 C CA 0.484 59.489 59.018 -0.021 0.000 1.727 351 C CB -0.905 26.823 27.740 -0.019 0.000 2.010 351 C HN 0.366 nan 8.230 nan 0.000 0.486 352 L N 0.158 121.365 121.223 -0.026 0.000 2.109 352 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 352 L C 2.617 179.473 176.870 -0.023 0.000 1.086 352 L CA 0.992 55.817 54.840 -0.024 0.000 0.760 352 L CB -0.570 41.472 42.059 -0.028 0.000 0.910 352 L HN 0.217 nan 8.230 nan 0.000 0.437 353 V N 0.711 120.609 119.914 -0.026 0.000 2.358 353 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 353 V C 2.620 178.703 176.094 -0.018 0.000 1.047 353 V CA 1.972 64.258 62.300 -0.023 0.000 1.035 353 V CB -0.612 31.195 31.823 -0.027 0.000 0.658 353 V HN 0.582 nan 8.190 nan 0.000 0.452 354 R N 1.104 121.594 120.500 -0.017 0.000 2.236 354 R HA 0.004 4.344 4.340 -0.000 0.000 0.208 354 R C 1.094 177.387 176.300 -0.012 0.000 1.036 354 R CA 1.131 57.223 56.100 -0.014 0.000 1.001 354 R CB -0.451 29.840 30.300 -0.013 0.000 0.896 354 R HN 0.596 nan 8.270 nan 0.000 0.464 355 T N 0.000 114.546 114.554 -0.013 0.000 3.816 355 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 355 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 355 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658