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 1f9f_1_A DATA FIRST_RESID 285 DATA SEQUENCE HMTPIIHLKG DRNSLKCLRY RLRKHSDHYR DISSTWHWXX XXXEKTGILT DATA SEQUENCE VTYHSETQRT KFLNTVAIPD SVQILVGYMT M 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 285 H HA 0.000 nan 4.556 nan 0.000 0.296 285 H C 0.000 175.353 175.328 0.042 0.000 0.993 285 H CA 0.000 56.064 56.048 0.026 0.000 1.023 285 H CB 0.000 29.780 29.762 0.030 0.000 1.292 286 M N 2.301 121.994 119.600 0.155 0.000 2.193 286 M HA 0.227 4.707 4.480 -0.000 0.000 0.342 286 M C -0.630 175.802 176.300 0.219 0.000 1.413 286 M CA 0.280 55.666 55.300 0.143 0.000 1.191 286 M CB -0.253 32.387 32.600 0.066 0.000 1.633 286 M HN 0.455 nan 8.290 nan 0.000 0.458 287 T N 8.025 122.711 114.554 0.221 0.000 2.837 287 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 287 T C -2.618 172.208 174.700 0.210 0.000 0.984 287 T CA -1.017 61.202 62.100 0.198 0.000 1.049 287 T CB 0.975 69.903 68.868 0.100 0.000 0.947 287 T HN 0.495 nan 8.240 nan 0.000 0.472 288 P HA 0.392 nan 4.420 nan 0.000 0.281 288 P C -0.977 176.306 177.300 -0.029 0.000 1.252 288 P CA -0.412 62.590 63.100 -0.164 0.000 0.778 288 P CB 0.520 32.167 31.700 -0.088 0.000 0.895 289 I N 1.723 122.192 120.570 -0.169 0.000 3.467 289 I HA 0.724 4.894 4.170 -0.000 0.000 0.314 289 I C -0.536 175.493 176.117 -0.147 0.000 1.177 289 I CA -1.559 59.705 61.300 -0.060 0.000 0.943 289 I CB 1.812 39.684 38.000 -0.213 0.000 1.338 289 I HN 0.349 nan 8.210 nan 0.000 0.482 290 I N -1.209 119.283 120.570 -0.130 0.000 2.802 290 I HA 0.608 4.777 4.170 -0.000 0.000 0.298 290 I C -1.592 174.381 176.117 -0.240 0.000 1.176 290 I CA -0.536 60.656 61.300 -0.179 0.000 1.025 290 I CB 2.449 40.401 38.000 -0.081 0.000 1.243 290 I HN 0.537 nan 8.210 nan 0.000 0.424 291 H N 5.386 124.464 119.070 0.013 0.000 2.469 291 H HA 0.604 5.160 4.556 -0.000 0.000 0.342 291 H C -1.058 174.255 175.328 -0.024 0.000 1.115 291 H CA -0.654 55.393 56.048 -0.000 0.000 1.204 291 H CB 2.592 32.361 29.762 0.012 0.000 1.492 291 H HN 0.499 nan 8.280 nan 0.000 0.499 292 L N 3.172 124.439 121.223 0.073 0.000 2.287 292 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 292 L C 0.234 177.083 176.870 -0.035 0.000 1.022 292 L CA -0.420 54.436 54.840 0.027 0.000 0.814 292 L CB 1.125 43.202 42.059 0.029 0.000 1.217 292 L HN 0.290 nan 8.230 nan 0.000 0.420 293 K N 2.278 122.657 120.400 -0.035 0.000 2.324 293 K HA 0.843 5.163 4.320 -0.000 0.000 0.253 293 K C -0.215 176.351 176.600 -0.057 0.000 0.932 293 K CA -0.535 55.702 56.287 -0.083 0.000 0.799 293 K CB 2.608 35.062 32.500 -0.076 0.000 1.154 293 K HN 0.807 nan 8.250 nan 0.000 0.425 294 G N 1.572 110.328 108.800 -0.074 0.000 2.356 294 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.281 294 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.281 294 G C -1.692 173.175 174.900 -0.056 0.000 1.246 294 G CA -0.884 44.187 45.100 -0.049 0.000 0.889 294 G HN 0.601 nan 8.290 nan 0.000 0.486 295 D N -0.102 120.273 120.400 -0.041 0.000 2.493 295 D HA 0.200 4.840 4.640 -0.000 0.000 0.240 295 D C 1.827 178.098 176.300 -0.048 0.000 1.142 295 D CA 0.164 54.140 54.000 -0.041 0.000 0.872 295 D CB 0.738 41.522 40.800 -0.028 0.000 1.173 295 D HN 0.446 nan 8.370 nan 0.000 0.467 296 R N 2.747 123.213 120.500 -0.056 0.000 2.105 296 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 296 R C 1.439 177.718 176.300 -0.034 0.000 1.135 296 R CA 1.136 57.204 56.100 -0.054 0.000 0.967 296 R CB -0.264 29.999 30.300 -0.062 0.000 0.861 296 R HN 0.543 nan 8.270 nan 0.000 0.442 297 N N 0.241 118.924 118.700 -0.028 0.000 2.171 297 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 297 N C 1.769 177.271 175.510 -0.012 0.000 1.021 297 N CA 1.359 54.399 53.050 -0.017 0.000 0.854 297 N CB -0.188 38.290 38.487 -0.015 0.000 0.994 297 N HN 0.098 nan 8.380 nan 0.000 0.426 298 S N 1.560 117.251 115.700 -0.015 0.000 2.370 298 S HA -0.025 4.445 4.470 -0.000 0.000 0.226 298 S C 2.169 176.765 174.600 -0.008 0.000 1.033 298 S CA 0.738 58.933 58.200 -0.009 0.000 1.011 298 S CB -0.340 62.853 63.200 -0.011 0.000 0.852 298 S HN 0.255 nan 8.310 nan 0.000 0.457 299 L N 1.064 122.276 121.223 -0.018 0.000 2.141 299 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 299 L C 2.390 179.255 176.870 -0.009 0.000 1.094 299 L CA 1.113 55.941 54.840 -0.019 0.000 0.763 299 L CB -0.434 41.598 42.059 -0.045 0.000 0.908 299 L HN 0.281 nan 8.230 nan 0.000 0.437 300 K N -0.728 119.668 120.400 -0.006 0.000 2.097 300 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 300 K C 2.196 178.802 176.600 0.009 0.000 1.050 300 K CA 1.424 57.712 56.287 0.002 0.000 0.938 300 K CB -0.314 32.188 32.500 0.003 0.000 0.718 300 K HN 0.334 nan 8.250 nan 0.000 0.442 301 C N 0.847 120.152 119.300 0.010 0.000 2.446 301 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 301 C C 2.506 177.511 174.990 0.026 0.000 1.275 301 C CA 0.051 59.080 59.018 0.018 0.000 1.727 301 C CB -0.687 27.062 27.740 0.015 0.000 2.010 301 C HN 0.432 nan 8.230 nan 0.000 0.486 302 L N 1.890 123.126 121.223 0.021 0.000 2.079 302 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 302 L C 2.691 179.579 176.870 0.031 0.000 1.081 302 L CA 1.862 56.721 54.840 0.031 0.000 0.752 302 L CB -0.949 41.127 42.059 0.029 0.000 0.896 302 L HN 0.316 nan 8.230 nan 0.000 0.433 303 R N -1.781 118.727 120.500 0.013 0.000 2.091 303 R HA -0.254 4.086 4.340 -0.000 0.000 0.238 303 R C 2.452 178.760 176.300 0.012 0.000 1.136 303 R CA 2.281 58.380 56.100 -0.002 0.000 0.959 303 R CB -0.866 29.431 30.300 -0.006 0.000 0.856 303 R HN 0.500 nan 8.270 nan 0.000 0.437 304 Y N -0.625 119.690 120.300 0.025 0.000 2.145 304 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 304 Y C 2.858 178.790 175.900 0.054 0.000 1.145 304 Y CA 2.511 60.630 58.100 0.032 0.000 1.148 304 Y CB -1.438 37.042 38.460 0.033 0.000 0.981 304 Y HN 0.532 nan 8.280 nan 0.000 0.507 305 R N 0.512 121.062 120.500 0.084 0.000 2.083 305 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 305 R C 2.428 178.819 176.300 0.151 0.000 1.137 305 R CA 1.589 57.784 56.100 0.158 0.000 0.951 305 R CB -1.584 nan 30.300 nan 0.000 0.851 305 R HN 0.791 nan 8.270 nan 0.000 0.434 306 L N -0.103 121.183 121.223 0.105 0.000 2.012 306 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 306 L C 3.071 180.058 176.870 0.194 0.000 1.073 306 L CA 1.960 56.876 54.840 0.127 0.000 0.748 306 L CB -0.418 41.657 42.059 0.026 0.000 0.891 306 L HN 0.410 nan 8.230 nan 0.000 0.431 307 R N 0.149 120.722 120.500 0.122 0.000 2.081 307 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 307 R C 2.642 178.983 176.300 0.069 0.000 1.131 307 R CA 1.895 58.085 56.100 0.151 0.000 0.960 307 R CB -0.356 29.986 30.300 0.071 0.000 0.856 307 R HN 0.336 nan 8.270 nan 0.000 0.436 308 K N 0.159 120.544 120.400 -0.025 0.000 2.186 308 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 308 K C 1.591 177.976 176.600 -0.358 0.000 1.052 308 K CA 1.091 57.245 56.287 -0.221 0.000 0.965 308 K CB -0.349 31.948 32.500 -0.337 0.000 0.746 308 K HN 0.332 nan 8.250 nan 0.000 0.457 309 H N -1.326 117.776 119.070 0.053 0.000 3.058 309 H HA 0.219 4.775 4.556 0.000 0.000 0.258 309 H C 0.151 175.494 175.328 0.026 0.000 1.015 309 H CA 0.491 56.557 56.048 0.030 0.000 1.210 309 H CB 0.907 30.679 29.762 0.017 0.000 1.481 309 H HN 0.413 nan 8.280 nan 0.000 0.492 310 S N 0.729 116.527 115.700 0.162 0.000 2.578 310 S HA 0.391 4.861 4.470 -0.000 0.000 0.301 310 S C -0.630 174.016 174.600 0.076 0.000 1.091 310 S CA -0.723 57.553 58.200 0.126 0.000 1.032 310 S CB 2.093 65.393 63.200 0.166 0.000 1.064 310 S HN 0.070 nan 8.310 nan 0.000 0.508 311 D N 0.395 120.727 120.400 -0.113 0.000 2.650 311 D HA 0.417 5.057 4.640 -0.000 0.000 0.255 311 D C -0.495 175.646 176.300 -0.266 0.000 1.135 311 D CA -0.125 53.638 54.000 -0.395 0.000 1.099 311 D CB 0.127 40.545 40.800 -0.638 0.000 1.273 311 D HN 0.817 nan 8.370 nan 0.000 0.628 312 H N -1.685 117.439 119.070 0.089 0.000 2.969 312 H HA -0.189 4.367 4.556 0.000 0.000 0.269 312 H C -0.851 174.791 175.328 0.523 0.000 1.230 312 H CA 0.779 57.003 56.048 0.294 0.000 1.123 312 H CB -2.660 27.311 29.762 0.348 0.000 1.289 312 H HN 0.478 nan 8.280 nan 0.000 0.364 313 Y N -2.684 117.803 120.300 0.312 0.000 2.571 313 Y HA 0.607 5.157 4.550 -0.000 0.000 0.341 313 Y C 0.707 176.588 175.900 -0.032 0.000 1.076 313 Y CA -1.276 56.837 58.100 0.023 0.000 1.029 313 Y CB 0.967 39.325 38.460 -0.170 0.000 1.308 313 Y HN -0.099 nan 8.280 nan 0.000 0.461 314 R N 0.330 120.859 120.500 0.049 0.000 2.064 314 R HA 0.133 4.473 4.340 -0.000 0.000 0.221 314 R C -0.603 175.762 176.300 0.109 0.000 1.136 314 R CA 1.299 57.416 56.100 0.028 0.000 0.980 314 R CB 0.194 30.366 30.300 -0.213 0.000 0.876 314 R HN 0.931 nan 8.270 nan 0.000 0.437 315 D N -1.071 119.374 120.400 0.075 0.000 2.626 315 D HA 0.351 4.991 4.640 -0.000 0.000 0.278 315 D C -1.491 174.754 176.300 -0.092 0.000 1.211 315 D CA -0.566 53.476 54.000 0.070 0.000 0.903 315 D CB 2.332 43.119 40.800 -0.023 0.000 1.408 315 D HN 0.109 nan 8.370 nan 0.000 0.454 316 I N 0.370 120.870 120.570 -0.116 0.000 2.752 316 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 316 I C -0.298 175.767 176.117 -0.086 0.000 1.219 316 I CA -0.261 60.921 61.300 -0.197 0.000 1.030 316 I CB 1.836 39.635 38.000 -0.336 0.000 1.259 316 I HN 0.424 nan 8.210 nan 0.000 0.423 317 S N 4.173 119.848 115.700 -0.042 0.000 2.652 317 S HA 0.597 5.067 4.470 -0.000 0.000 0.267 317 S C 0.195 174.819 174.600 0.040 0.000 1.201 317 S CA -0.064 58.143 58.200 0.011 0.000 0.996 317 S CB 1.197 64.444 63.200 0.077 0.000 1.054 317 S HN 0.810 nan 8.310 nan 0.000 0.561 318 S N -0.174 115.564 115.700 0.062 0.000 2.681 318 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 318 S C -0.121 174.569 174.600 0.150 0.000 1.209 318 S CA -0.760 57.483 58.200 0.070 0.000 0.988 318 S CB 0.124 63.351 63.200 0.045 0.000 1.006 318 S HN 0.770 nan 8.310 nan 0.000 0.558 319 T N 3.039 117.657 114.554 0.106 0.000 2.794 319 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 319 T C -0.208 174.598 174.700 0.177 0.000 0.949 319 T CA -0.394 61.760 62.100 0.090 0.000 1.101 319 T CB -0.300 68.582 68.868 0.023 0.000 0.905 319 T HN 0.682 nan 8.240 nan 0.000 0.516 320 W N 4.316 125.571 121.300 -0.075 0.000 3.017 320 W HA 0.654 5.314 4.660 0.000 0.000 0.341 320 W C -0.684 175.758 176.519 -0.127 0.000 1.180 320 W CA -1.001 56.267 57.345 -0.129 0.000 1.097 320 W CB 0.940 30.247 29.460 -0.254 0.000 1.468 320 W HN 0.717 nan 8.180 nan 0.000 0.584 321 H N -2.520 116.565 119.070 0.025 0.000 2.990 321 H HA 0.435 4.991 4.556 -0.000 0.000 0.343 321 H C -1.589 173.746 175.328 0.012 0.000 1.270 321 H CA -1.156 54.772 56.048 -0.200 0.000 1.118 321 H CB 0.994 30.697 29.762 -0.099 0.000 1.861 321 H HN 0.610 nan 8.280 nan 0.000 0.544 329 K N 0.137 120.484 120.400 -0.089 0.000 2.355 329 K HA 0.512 4.832 4.320 -0.000 0.000 0.198 329 K C 1.148 177.702 176.600 -0.077 0.000 1.039 329 K CA 1.139 57.380 56.287 -0.078 0.000 1.075 329 K CB 0.901 nan 32.500 nan 0.000 0.870 329 K HN 0.964 nan 8.250 nan 0.000 0.540 330 T N -0.524 113.982 114.554 -0.080 0.000 2.902 330 T HA 0.639 4.988 4.350 -0.000 0.000 0.283 330 T C 0.315 174.955 174.700 -0.100 0.000 1.009 330 T CA 0.172 62.227 62.100 -0.076 0.000 1.051 330 T CB 1.200 70.037 68.868 -0.052 0.000 0.999 330 T HN 0.495 nan 8.240 nan 0.000 0.474 331 G N 2.335 111.057 108.800 -0.130 0.000 2.827 331 G HA2 0.738 4.698 3.960 -0.000 0.000 0.296 331 G HA3 0.738 4.698 3.960 -0.000 0.000 0.296 331 G C -1.679 173.023 174.900 -0.331 0.000 1.362 331 G CA -0.796 44.183 45.100 -0.202 0.000 0.809 331 G HN 0.832 nan 8.290 nan 0.000 0.522 332 I N -0.148 120.090 120.570 -0.554 0.000 2.722 332 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 332 I C -1.196 174.584 176.117 -0.561 0.000 1.161 332 I CA -0.642 60.220 61.300 -0.730 0.000 1.032 332 I CB 2.579 39.644 38.000 -1.558 0.000 1.244 332 I HN 0.149 nan 8.210 nan 0.000 0.421 333 L N 4.358 125.446 121.223 -0.225 0.000 2.376 333 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 333 L C -0.591 176.358 176.870 0.131 0.000 0.987 333 L CA -0.310 54.522 54.840 -0.014 0.000 0.828 333 L CB 2.277 44.322 42.059 -0.023 0.000 1.249 333 L HN 0.623 nan 8.230 nan 0.000 0.409 334 T N 3.013 117.741 114.554 0.289 0.000 2.799 334 T HA 0.477 4.827 4.350 -0.000 0.000 0.286 334 T C -0.159 174.518 174.700 -0.038 0.000 0.973 334 T CA -0.376 61.865 62.100 0.234 0.000 1.035 334 T CB 1.661 70.748 68.868 0.365 0.000 0.932 334 T HN 0.175 nan 8.240 nan 0.000 0.469 335 V N 3.805 123.610 119.914 -0.182 0.000 2.555 335 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 335 V C 0.565 176.327 176.094 -0.552 0.000 1.038 335 V CA -0.995 61.050 62.300 -0.424 0.000 0.887 335 V CB 1.770 33.239 31.823 -0.591 0.000 0.991 335 V HN 1.088 nan 8.190 nan 0.000 0.434 336 T N 1.192 115.369 114.554 -0.627 0.000 2.940 336 T HA 0.813 5.163 4.350 -0.000 0.000 0.288 336 T C -1.087 173.114 174.700 -0.832 0.000 1.033 336 T CA -0.586 61.210 62.100 -0.506 0.000 1.033 336 T CB 1.595 70.311 68.868 -0.253 0.000 1.079 336 T HN 0.393 nan 8.240 nan 0.000 0.496 337 Y N -1.001 119.244 120.300 -0.090 0.000 2.576 337 Y HA 0.441 4.991 4.550 0.000 0.000 0.346 337 Y C 1.367 177.235 175.900 -0.053 0.000 1.018 337 Y CA -1.157 56.926 58.100 -0.028 0.000 1.050 337 Y CB 1.682 40.127 38.460 -0.025 0.000 1.280 337 Y HN 0.747 nan 8.280 nan 0.000 0.474 338 H N 0.088 119.254 119.070 0.160 0.000 2.535 338 H HA 0.144 4.700 4.556 -0.000 0.000 0.273 338 H C 0.077 175.463 175.328 0.097 0.000 0.983 338 H CA 1.116 57.220 56.048 0.094 0.000 1.238 338 H CB 0.645 30.448 29.762 0.068 0.000 1.412 338 H HN 0.590 nan 8.280 nan 0.000 0.562 339 S N -1.195 114.648 115.700 0.240 0.000 2.636 339 S HA 0.168 4.638 4.470 -0.000 0.000 0.268 339 S C 0.298 174.963 174.600 0.108 0.000 1.159 339 S CA -0.868 57.425 58.200 0.155 0.000 0.815 339 S CB 2.110 65.384 63.200 0.124 0.000 1.130 339 S HN -0.064 nan 8.310 nan 0.000 0.471 340 E N 0.729 120.972 120.200 0.071 0.000 2.152 340 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 340 E C 1.645 178.238 176.600 -0.011 0.000 0.983 340 E CA 1.742 58.151 56.400 0.015 0.000 0.818 340 E CB -0.336 29.393 29.700 0.048 0.000 0.758 340 E HN 0.681 nan 8.360 nan 0.000 0.467 341 T N 0.104 114.671 114.554 0.021 0.000 2.812 341 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 341 T C 1.785 176.494 174.700 0.015 0.000 1.042 341 T CA 1.213 63.319 62.100 0.009 0.000 1.140 341 T CB -0.123 68.756 68.868 0.019 0.000 0.870 341 T HN 0.193 nan 8.240 nan 0.000 0.445 342 Q N 0.822 120.668 119.800 0.078 0.000 2.061 342 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 342 Q C 2.476 178.536 176.000 0.102 0.000 0.984 342 Q CA 1.448 57.347 55.803 0.161 0.000 0.846 342 Q CB -0.088 28.834 28.738 0.307 0.000 0.902 342 Q HN 0.368 nan 8.270 nan 0.000 0.421 343 R N -0.631 119.789 120.500 -0.132 0.000 2.105 343 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 343 R C 1.989 178.111 176.300 -0.298 0.000 1.135 343 R CA 1.919 57.592 56.100 -0.713 0.000 0.967 343 R CB -0.227 29.509 30.300 -0.939 0.000 0.861 343 R HN 0.262 nan 8.270 nan 0.000 0.442 344 T N 0.980 115.446 114.554 -0.147 0.000 2.777 344 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 344 T C 1.648 176.321 174.700 -0.043 0.000 1.040 344 T CA 1.013 63.065 62.100 -0.079 0.000 1.141 344 T CB -0.105 68.728 68.868 -0.058 0.000 0.868 344 T HN 0.087 nan 8.240 nan 0.000 0.444 345 K N 0.984 121.345 120.400 -0.064 0.000 2.063 345 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 345 K C 1.913 178.465 176.600 -0.080 0.000 1.048 345 K CA 1.167 57.345 56.287 -0.181 0.000 0.928 345 K CB -0.915 31.341 32.500 -0.407 0.000 0.713 345 K HN 0.426 nan 8.250 nan 0.000 0.442 346 F N 1.150 121.090 119.950 -0.016 0.000 2.069 346 F HA -0.198 4.329 4.527 0.000 0.000 0.298 346 F C 1.929 177.776 175.800 0.077 0.000 1.113 346 F CA 1.526 59.633 58.000 0.179 0.000 1.214 346 F CB -0.225 38.956 39.000 0.302 0.000 0.978 346 F HN -0.050 nan 8.300 nan 0.000 0.474 347 L N 0.304 121.706 121.223 0.298 0.000 2.275 347 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 347 L C 1.491 178.381 176.870 0.033 0.000 1.119 347 L CA 0.703 55.645 54.840 0.170 0.000 0.790 347 L CB -0.665 41.454 42.059 0.100 0.000 0.919 347 L HN 0.216 nan 8.230 nan 0.000 0.443 348 N N -1.038 117.661 118.700 -0.002 0.000 2.412 348 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 348 N C 1.412 176.898 175.510 -0.040 0.000 1.101 348 N CA 1.329 54.363 53.050 -0.027 0.000 0.881 348 N CB 0.417 38.877 38.487 -0.044 0.000 0.969 348 N HN 0.428 nan 8.380 nan 0.000 0.459 349 T N -5.342 109.177 114.554 -0.057 0.000 3.092 349 T HA 0.303 4.652 4.350 -0.000 0.000 0.273 349 T C 0.373 175.016 174.700 -0.094 0.000 0.898 349 T CA -0.173 61.901 62.100 -0.044 0.000 0.868 349 T CB -0.372 68.514 68.868 0.030 0.000 1.228 349 T HN -0.113 nan 8.240 nan 0.000 0.555 350 V N 1.732 121.506 119.914 -0.234 0.000 2.394 350 V HA 0.915 5.035 4.120 -0.000 0.000 0.282 350 V C 0.500 176.462 176.094 -0.220 0.000 1.031 350 V CA -1.324 60.771 62.300 -0.341 0.000 0.881 350 V CB 0.730 31.965 31.823 -0.980 0.000 0.982 350 V HN 0.613 nan 8.190 nan 0.000 0.451 351 A N 6.008 128.755 122.820 -0.122 0.000 2.409 351 A HA 0.770 5.090 4.320 -0.000 0.000 0.267 351 A C -0.242 177.320 177.584 -0.037 0.000 1.127 351 A CA -0.080 51.919 52.037 -0.063 0.000 0.795 351 A CB -0.107 18.866 19.000 -0.045 0.000 1.061 351 A HN 0.879 nan 8.150 nan 0.000 0.502 352 I N 4.279 124.846 120.570 -0.004 0.000 2.498 352 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 352 I C -1.954 174.177 176.117 0.023 0.000 1.032 352 I CA -2.025 59.295 61.300 0.032 0.000 1.073 352 I CB 2.228 40.278 38.000 0.083 0.000 1.251 352 I HN 0.556 nan 8.210 nan 0.000 0.426 353 P HA 0.055 nan 4.420 nan 0.000 0.266 353 P C 0.002 177.310 177.300 0.014 0.000 1.195 353 P CA -0.053 63.055 63.100 0.012 0.000 0.768 353 P CB 0.948 32.653 31.700 0.009 0.000 0.838 354 D N 1.158 121.563 120.400 0.009 0.000 2.158 354 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 354 D C 1.643 177.948 176.300 0.008 0.000 0.995 354 D CA 1.798 55.804 54.000 0.009 0.000 0.846 354 D CB -0.200 40.603 40.800 0.005 0.000 0.941 354 D HN 0.463 nan 8.370 nan 0.000 0.456 355 S N -0.375 115.328 115.700 0.005 0.000 2.515 355 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 355 S C 0.962 175.564 174.600 0.002 0.000 0.987 355 S CA -0.049 58.153 58.200 0.002 0.000 0.936 355 S CB 0.234 63.433 63.200 -0.002 0.000 0.766 355 S HN -0.062 nan 8.310 nan 0.000 0.528 356 V N 3.400 123.319 119.914 0.008 0.000 2.398 356 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 356 V C 0.091 176.196 176.094 0.018 0.000 1.026 356 V CA -1.088 61.217 62.300 0.009 0.000 0.868 356 V CB 1.430 33.261 31.823 0.014 0.000 0.982 356 V HN 0.536 nan 8.190 nan 0.000 0.443 357 Q N 5.077 124.885 119.800 0.013 0.000 2.293 357 Q HA 0.631 4.971 4.340 -0.000 0.000 0.251 357 Q C -0.870 175.152 176.000 0.036 0.000 0.930 357 Q CA -0.310 55.506 55.803 0.022 0.000 0.893 357 Q CB 1.361 30.109 28.738 0.018 0.000 1.215 357 Q HN 0.650 nan 8.270 nan 0.000 0.425 358 I N 3.697 124.293 120.570 0.044 0.000 2.330 358 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 358 I C -0.702 175.442 176.117 0.044 0.000 1.001 358 I CA -0.813 60.519 61.300 0.053 0.000 1.193 358 I CB 0.761 38.800 38.000 0.064 0.000 1.345 358 I HN 0.541 nan 8.210 nan 0.000 0.461 359 L N 7.099 128.355 121.223 0.054 0.000 2.298 359 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 359 L C -0.191 176.682 176.870 0.004 0.000 1.013 359 L CA -0.911 53.963 54.840 0.056 0.000 0.824 359 L CB 1.508 43.636 42.059 0.114 0.000 1.221 359 L HN 0.252 nan 8.230 nan 0.000 0.418 360 V N 2.522 122.420 119.914 -0.026 0.000 2.649 360 V HA 0.824 4.944 4.120 -0.000 0.000 0.292 360 V C 0.771 176.798 176.094 -0.111 0.000 1.055 360 V CA 0.213 62.449 62.300 -0.107 0.000 1.023 360 V CB 1.166 32.926 31.823 -0.105 0.000 0.992 360 V HN 1.027 nan 8.190 nan 0.000 0.480 361 G N 2.943 111.591 108.800 -0.253 0.000 2.435 361 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 361 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 361 G C -2.210 172.426 174.900 -0.440 0.000 1.240 361 G CA -0.462 44.533 45.100 -0.175 0.000 0.872 361 G HN 0.401 nan 8.290 nan 0.000 0.480 362 Y N -0.642 119.677 120.300 0.032 0.000 2.571 362 Y HA 0.752 5.302 4.550 -0.000 0.000 0.341 362 Y C 0.213 176.155 175.900 0.070 0.000 1.076 362 Y CA -0.822 57.301 58.100 0.039 0.000 1.029 362 Y CB 2.602 41.088 38.460 0.043 0.000 1.308 362 Y HN 0.871 nan 8.280 nan 0.000 0.461 363 M N -0.202 119.532 119.600 0.223 0.000 2.520 363 M HA 0.630 5.110 4.480 -0.000 0.000 0.280 363 M C -1.687 174.691 176.300 0.130 0.000 1.232 363 M CA -0.633 54.771 55.300 0.174 0.000 0.892 363 M CB 2.270 34.972 32.600 0.170 0.000 1.728 363 M HN 0.499 nan 8.290 nan 0.000 0.475 364 T N 4.888 119.500 114.554 0.096 0.000 2.870 364 T HA 0.596 4.946 4.350 -0.000 0.000 0.300 364 T C -0.105 174.618 174.700 0.040 0.000 0.989 364 T CA 0.042 62.177 62.100 0.059 0.000 1.139 364 T CB 0.081 68.967 68.868 0.030 0.000 0.920 364 T HN 0.705 nan 8.240 nan 0.000 0.537 365 M N 0.000 119.621 119.600 0.035 0.000 0.000 365 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 365 M CA 0.000 55.309 55.300 0.016 0.000 0.000 365 M CB 0.000 32.604 32.600 0.006 0.000 0.000 365 M HN 0.000 nan 8.290 nan 0.000 0.000