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 2qsw_1_A DATA FIRST_RESID 256 DATA SEQUENCE LVVEEXLEQY PNGKIVRLLF HGEQAKLPII SHIVQEYQVE VSIIQGNIQQ DATA SEQUENCE TKQGAVGSLY IQLLGEEQNI LAAIEGLRKL RVETEVIGNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.839 176.870 -0.052 0.000 1.165 256 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 256 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 257 V N 2.378 122.261 119.914 -0.052 0.000 2.326 257 V HA 0.138 4.258 4.120 0.000 0.000 0.281 257 V C 1.178 177.243 176.094 -0.048 0.000 1.015 257 V CA -0.080 62.199 62.300 -0.035 0.000 0.823 257 V CB 1.542 33.353 31.823 -0.019 0.000 1.009 257 V HN 0.331 nan 8.190 nan 0.000 0.436 258 V N 2.162 122.049 119.914 -0.046 0.000 2.568 258 V HA -0.177 3.943 4.120 0.000 0.000 0.253 258 V C 1.855 177.935 176.094 -0.024 0.000 1.072 258 V CA 1.817 64.084 62.300 -0.056 0.000 1.084 258 V CB -0.609 31.212 31.823 -0.004 0.000 0.676 258 V HN 0.808 nan 8.190 nan 0.000 0.469 259 E N 0.670 120.866 120.200 -0.006 0.000 2.338 259 E HA -0.024 4.326 4.350 0.000 0.000 0.197 259 E C 1.243 177.850 176.600 0.012 0.000 1.007 259 E CA 0.643 57.047 56.400 0.008 0.000 0.849 259 E CB -0.251 29.454 29.700 0.009 0.000 0.774 259 E HN 0.824 nan 8.360 nan 0.000 0.506 263 E N 1.143 121.381 120.200 0.064 0.000 2.072 263 E HA -0.265 4.085 4.350 0.000 0.000 0.191 263 E C 1.807 178.428 176.600 0.034 0.000 0.985 263 E CA 1.862 58.286 56.400 0.040 0.000 0.801 263 E CB 0.246 29.960 29.700 0.025 0.000 0.750 263 E HN 0.446 nan 8.360 nan 0.000 0.452 264 Q N -1.038 118.804 119.800 0.068 0.000 2.331 264 Q HA -0.059 4.281 4.340 0.000 0.000 0.203 264 Q C -0.284 175.609 176.000 -0.178 0.000 0.944 264 Q CA 0.586 56.365 55.803 -0.040 0.000 0.892 264 Q CB 0.376 29.105 28.738 -0.016 0.000 0.983 264 Q HN 0.269 nan 8.270 nan 0.000 0.482 265 Y N 0.033 120.335 120.300 0.003 0.000 2.658 265 Y HA 0.288 4.837 4.550 -0.001 0.000 0.362 265 Y C -1.883 174.023 175.900 0.010 0.000 1.017 265 Y CA -1.932 56.173 58.100 0.009 0.000 1.134 265 Y CB 1.415 39.883 38.460 0.014 0.000 1.144 265 Y HN 0.182 nan 8.280 nan 0.000 0.655 266 P HA -0.084 nan 4.420 nan 0.000 0.220 266 P C -0.143 177.194 177.300 0.062 0.000 1.152 266 P CA 1.035 64.174 63.100 0.065 0.000 0.812 266 P CB 0.549 32.266 31.700 0.029 0.000 0.792 267 N N 0.115 118.853 118.700 0.063 0.000 2.445 267 N HA 0.263 5.003 4.740 0.000 0.000 0.264 267 N C 1.288 176.833 175.510 0.059 0.000 1.227 267 N CA 0.872 53.953 53.050 0.051 0.000 0.963 267 N CB 0.124 38.638 38.487 0.044 0.000 1.188 267 N HN 0.115 nan 8.380 nan 0.000 0.491 268 G N 0.533 109.358 108.800 0.043 0.000 2.564 268 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 268 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 268 G C -0.833 174.087 174.900 0.034 0.000 1.242 268 G CA 0.159 45.282 45.100 0.038 0.000 0.951 268 G HN 0.543 nan 8.290 nan 0.000 0.564 269 K N -0.298 120.119 120.400 0.028 0.000 2.426 269 K HA 0.663 4.983 4.320 0.000 0.000 0.251 269 K C -0.416 176.195 176.600 0.019 0.000 0.941 269 K CA -0.698 55.601 56.287 0.020 0.000 0.808 269 K CB 2.008 34.510 32.500 0.004 0.000 1.265 269 K HN 0.532 nan 8.250 nan 0.000 0.432 270 I N 2.362 122.946 120.570 0.022 0.000 2.354 270 I HA 0.325 4.496 4.170 0.000 0.000 0.292 270 I C 0.063 176.193 176.117 0.022 0.000 0.989 270 I CA -1.174 60.138 61.300 0.020 0.000 1.188 270 I CB 1.604 39.621 38.000 0.027 0.000 1.342 270 I HN 0.220 nan 8.210 nan 0.000 0.457 271 V N 3.336 123.253 119.914 0.004 0.000 2.823 271 V HA 0.624 4.744 4.120 0.000 0.000 0.312 271 V C -0.466 175.569 176.094 -0.100 0.000 1.072 271 V CA -0.978 61.300 62.300 -0.038 0.000 0.937 271 V CB 1.917 33.703 31.823 -0.063 0.000 1.013 271 V HN 0.832 nan 8.190 nan 0.000 0.430 272 R N 2.568 122.946 120.500 -0.203 0.000 2.294 272 R HA 0.707 5.048 4.340 0.000 0.000 0.319 272 R C -1.798 174.294 176.300 -0.346 0.000 0.984 272 R CA -0.682 55.130 56.100 -0.479 0.000 0.861 272 R CB 1.368 31.293 30.300 -0.624 0.000 1.104 272 R HN 0.751 nan 8.270 nan 0.000 0.451 273 L N 5.527 126.540 121.223 -0.350 0.000 2.307 273 L HA 0.468 4.808 4.340 0.000 0.000 0.284 273 L C -0.549 176.043 176.870 -0.463 0.000 1.023 273 L CA -0.320 54.291 54.840 -0.380 0.000 0.810 273 L CB 1.741 43.614 42.059 -0.310 0.000 1.231 273 L HN 0.504 nan 8.230 nan 0.000 0.423 274 L N 3.406 124.295 121.223 -0.558 0.000 2.329 274 L HA 0.565 4.905 4.340 0.000 0.000 0.279 274 L C -1.165 175.222 176.870 -0.806 0.000 1.014 274 L CA -0.427 54.095 54.840 -0.531 0.000 0.814 274 L CB 1.474 43.326 42.059 -0.345 0.000 1.257 274 L HN 0.359 nan 8.230 nan 0.000 0.424 275 F N 0.721 120.445 119.950 -0.378 0.000 2.460 275 F HA 0.339 4.869 4.527 0.004 0.000 0.341 275 F C 0.483 176.054 175.800 -0.382 0.000 1.130 275 F CA -0.469 57.374 58.000 -0.262 0.000 0.962 275 F CB 1.263 40.176 39.000 -0.145 0.000 1.171 275 F HN 0.454 nan 8.300 nan 0.000 0.436 276 H N 0.801 119.929 119.070 0.096 0.000 2.672 276 H HA 0.355 4.911 4.556 0.001 0.000 0.277 276 H C 1.527 176.889 175.328 0.057 0.000 1.074 276 H CA 0.310 56.392 56.048 0.057 0.000 1.173 276 H CB 0.974 30.744 29.762 0.013 0.000 1.558 276 H HN 0.880 nan 8.280 nan 0.000 0.539 277 G N 1.288 110.187 108.800 0.165 0.000 2.194 277 G HA2 -0.351 3.609 3.960 0.000 0.000 0.236 277 G HA3 -0.351 3.609 3.960 0.000 0.000 0.236 277 G C 1.339 176.296 174.900 0.094 0.000 0.987 277 G CA 0.559 45.724 45.100 0.110 0.000 0.635 277 G HN 0.502 nan 8.290 nan 0.000 0.520 278 E N 1.622 121.887 120.200 0.109 0.000 2.478 278 E HA 0.016 4.366 4.350 0.000 0.000 0.194 278 E C 1.180 177.818 176.600 0.063 0.000 1.045 278 E CA 0.556 56.997 56.400 0.070 0.000 0.868 278 E CB -0.351 29.379 29.700 0.050 0.000 0.885 278 E HN 0.743 nan 8.360 nan 0.000 0.505 279 Q N 1.295 121.152 119.800 0.094 0.000 2.479 279 Q HA 0.190 4.530 4.340 0.000 0.000 0.267 279 Q C -0.095 175.938 176.000 0.055 0.000 1.071 279 Q CA 0.247 56.100 55.803 0.084 0.000 0.935 279 Q CB 0.232 29.074 28.738 0.174 0.000 1.295 279 Q HN 0.094 nan 8.270 nan 0.000 0.476 280 A N 2.311 125.148 122.820 0.027 0.000 2.565 280 A HA -0.020 4.300 4.320 0.000 0.000 0.237 280 A C -0.040 177.545 177.584 0.002 0.000 1.053 280 A CA 0.116 52.151 52.037 -0.004 0.000 0.755 280 A CB -0.110 18.862 19.000 -0.047 0.000 0.980 280 A HN 0.648 nan 8.150 nan 0.000 0.506 281 K N 1.712 122.108 120.400 -0.006 0.000 2.307 281 K HA 0.358 4.678 4.320 0.000 0.000 0.240 281 K C -0.841 175.749 176.600 -0.016 0.000 1.214 281 K CA 0.013 56.298 56.287 -0.004 0.000 1.149 281 K CB -0.537 31.963 32.500 0.000 0.000 1.668 281 K HN 0.581 nan 8.250 nan 0.000 0.314 282 L N -2.072 119.137 121.223 -0.025 0.000 2.491 282 L HA 0.624 4.964 4.340 0.000 0.000 0.254 282 L C -3.038 173.829 176.870 -0.004 0.000 1.048 282 L CA -2.773 52.051 54.840 -0.027 0.000 0.855 282 L CB 0.524 42.534 42.059 -0.081 0.000 1.466 282 L HN -0.102 nan 8.230 nan 0.000 0.409 283 P HA 0.387 nan 4.420 nan 0.000 0.263 283 P C 0.757 178.109 177.300 0.087 0.000 1.601 283 P CA 0.092 63.221 63.100 0.047 0.000 1.161 283 P CB 0.128 31.861 31.700 0.055 0.000 1.730 284 I N 1.994 122.607 120.570 0.072 0.000 2.163 284 I HA -0.234 3.936 4.170 0.000 0.000 0.243 284 I C 1.915 178.127 176.117 0.158 0.000 1.085 284 I CA 1.321 62.688 61.300 0.111 0.000 1.347 284 I CB -0.255 37.833 38.000 0.146 0.000 1.044 284 I HN 0.248 nan 8.210 nan 0.000 0.408 285 I N 0.671 121.312 120.570 0.119 0.000 2.202 285 I HA -0.220 3.950 4.170 0.000 0.000 0.242 285 I C 2.855 179.040 176.117 0.113 0.000 1.091 285 I CA 1.866 63.233 61.300 0.111 0.000 1.368 285 I CB -1.379 36.666 38.000 0.075 0.000 1.058 285 I HN 0.322 nan 8.210 nan 0.000 0.410 286 S N -0.227 115.532 115.700 0.099 0.000 2.382 286 S HA -0.274 4.196 4.470 0.000 0.000 0.228 286 S C 2.022 176.684 174.600 0.104 0.000 1.027 286 S CA 1.413 59.663 58.200 0.083 0.000 0.991 286 S CB -1.006 62.230 63.200 0.060 0.000 0.823 286 S HN 0.552 nan 8.310 nan 0.000 0.469 287 H N 1.745 120.845 119.070 0.051 0.000 2.319 287 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 287 H C 1.887 177.265 175.328 0.083 0.000 1.092 287 H CA 2.168 58.247 56.048 0.052 0.000 1.302 287 H CB -0.229 29.569 29.762 0.061 0.000 1.373 287 H HN 0.286 nan 8.280 nan 0.000 0.497 288 I N -0.093 120.644 120.570 0.278 0.000 2.252 288 I HA -0.205 3.966 4.170 0.000 0.000 0.245 288 I C 2.448 178.698 176.117 0.220 0.000 1.102 288 I CA 0.749 62.248 61.300 0.332 0.000 1.385 288 I CB -1.018 37.140 38.000 0.263 0.000 1.064 288 I HN 0.240 nan 8.210 nan 0.000 0.414 289 V N 0.900 120.889 119.914 0.125 0.000 2.287 289 V HA -0.275 3.845 4.120 0.000 0.000 0.248 289 V C 2.649 178.764 176.094 0.034 0.000 1.053 289 V CA 1.689 64.036 62.300 0.080 0.000 1.027 289 V CB -0.626 31.231 31.823 0.056 0.000 0.646 289 V HN 0.462 nan 8.190 nan 0.000 0.447 290 Q N -0.595 119.192 119.800 -0.021 0.000 2.137 290 Q HA -0.172 4.168 4.340 0.000 0.000 0.198 290 Q C 2.240 178.150 176.000 -0.149 0.000 0.960 290 Q CA 1.525 57.282 55.803 -0.078 0.000 0.847 290 Q CB -0.135 28.543 28.738 -0.100 0.000 0.915 290 Q HN 0.792 nan 8.270 nan 0.000 0.448 291 E N -0.325 119.725 120.200 -0.250 0.000 2.107 291 E HA -0.140 4.210 4.350 0.000 0.000 0.191 291 E C 0.735 177.029 176.600 -0.509 0.000 0.982 291 E CA 0.775 56.894 56.400 -0.467 0.000 0.809 291 E CB 0.171 29.432 29.700 -0.732 0.000 0.756 291 E HN 0.322 nan 8.360 nan 0.000 0.459 292 Y N 0.068 120.350 120.300 -0.030 0.000 2.467 292 Y HA 0.218 4.768 4.550 -0.001 0.000 0.250 292 Y C 0.023 175.919 175.900 -0.006 0.000 1.155 292 Y CA -0.217 57.877 58.100 -0.010 0.000 1.249 292 Y CB 0.814 39.276 38.460 0.005 0.000 1.146 292 Y HN -0.108 nan 8.280 nan 0.000 0.524 293 Q N 0.249 120.098 119.800 0.081 0.000 2.460 293 Q HA -0.134 4.206 4.340 0.000 0.000 0.311 293 Q C -0.538 175.506 176.000 0.073 0.000 1.396 293 Q CA 0.879 56.715 55.803 0.054 0.000 0.838 293 Q CB -2.237 26.520 28.738 0.032 0.000 1.140 293 Q HN 0.364 nan 8.270 nan 0.000 0.415 294 V N -2.683 117.285 119.914 0.090 0.000 2.715 294 V HA 0.742 4.863 4.120 0.000 0.000 0.310 294 V C 0.485 176.615 176.094 0.060 0.000 1.054 294 V CA -0.982 61.362 62.300 0.073 0.000 0.928 294 V CB 2.788 34.658 31.823 0.078 0.000 1.007 294 V HN 0.089 nan 8.190 nan 0.000 0.437 295 E N 1.855 122.085 120.200 0.050 0.000 2.283 295 E HA 0.687 5.037 4.350 0.000 0.000 0.267 295 E C -1.094 175.536 176.600 0.049 0.000 1.045 295 E CA -0.554 55.875 56.400 0.048 0.000 0.884 295 E CB 2.346 32.073 29.700 0.045 0.000 1.106 295 E HN 0.623 nan 8.360 nan 0.000 0.408 296 V N 1.397 121.340 119.914 0.049 0.000 2.623 296 V HA 0.277 4.398 4.120 0.000 0.000 0.304 296 V C -0.615 175.508 176.094 0.049 0.000 1.054 296 V CA -0.667 61.660 62.300 0.046 0.000 0.882 296 V CB 2.033 33.883 31.823 0.047 0.000 1.002 296 V HN 0.548 nan 8.190 nan 0.000 0.424 297 S N 5.276 121.003 115.700 0.046 0.000 2.519 297 S HA 0.657 5.128 4.470 0.000 0.000 0.309 297 S C -0.356 174.243 174.600 -0.002 0.000 1.100 297 S CA -0.445 57.787 58.200 0.054 0.000 1.059 297 S CB 1.410 64.686 63.200 0.126 0.000 1.008 297 S HN 0.560 nan 8.310 nan 0.000 0.478 298 I N 3.852 124.428 120.570 0.009 0.000 2.396 298 I HA 0.207 4.377 4.170 0.000 0.000 0.289 298 I C 0.851 176.935 176.117 -0.056 0.000 1.056 298 I CA 0.000 61.294 61.300 -0.010 0.000 1.365 298 I CB 0.496 38.507 38.000 0.018 0.000 1.407 298 I HN 0.711 nan 8.210 nan 0.000 0.509 299 I N 4.233 124.720 120.570 -0.138 0.000 2.556 299 I HA 0.058 4.228 4.170 0.000 0.000 0.251 299 I C 0.748 176.820 176.117 -0.075 0.000 1.105 299 I CA 0.710 61.867 61.300 -0.239 0.000 1.436 299 I CB 0.062 37.788 38.000 -0.456 0.000 1.139 299 I HN 0.590 nan 8.210 nan 0.000 0.438 300 Q N 0.067 119.869 119.800 0.003 0.000 2.426 300 Q HA 0.561 4.901 4.340 0.000 0.000 0.278 300 Q C -1.079 175.012 176.000 0.151 0.000 1.007 300 Q CA -0.390 55.436 55.803 0.038 0.000 0.850 300 Q CB 3.153 31.842 28.738 -0.082 0.000 1.427 300 Q HN 0.295 nan 8.270 nan 0.000 0.391 301 G N 1.470 110.338 108.800 0.114 0.000 2.579 301 G HA2 0.433 4.393 3.960 0.000 0.000 0.292 301 G HA3 0.433 4.393 3.960 0.000 0.000 0.292 301 G C -1.816 173.129 174.900 0.074 0.000 1.484 301 G CA -0.408 44.764 45.100 0.120 0.000 0.813 301 G HN 0.326 nan 8.290 nan 0.000 0.515 302 N N 0.604 119.344 118.700 0.066 0.000 2.571 302 N HA 0.399 5.139 4.740 0.000 0.000 0.286 302 N C -1.369 174.150 175.510 0.015 0.000 1.138 302 N CA -0.479 52.592 53.050 0.035 0.000 0.859 302 N CB 1.375 39.887 38.487 0.042 0.000 1.414 302 N HN 0.357 nan 8.380 nan 0.000 0.529 303 I N 2.437 122.995 120.570 -0.019 0.000 2.498 303 I HA 0.399 4.569 4.170 0.000 0.000 0.290 303 I C -0.434 175.652 176.117 -0.052 0.000 1.032 303 I CA -0.493 60.770 61.300 -0.060 0.000 1.073 303 I CB 1.951 39.865 38.000 -0.143 0.000 1.251 303 I HN 0.396 nan 8.210 nan 0.000 0.426 304 Q N 4.523 124.297 119.800 -0.044 0.000 2.394 304 Q HA 0.429 4.769 4.340 0.000 0.000 0.273 304 Q C -0.773 175.205 176.000 -0.037 0.000 1.089 304 Q CA -0.910 54.874 55.803 -0.032 0.000 0.812 304 Q CB 2.863 31.593 28.738 -0.014 0.000 1.353 304 Q HN 0.416 nan 8.270 nan 0.000 0.438 305 Q N 1.678 121.459 119.800 -0.032 0.000 2.286 305 Q HA 0.370 4.710 4.340 0.000 0.000 0.257 305 Q C 0.079 176.071 176.000 -0.013 0.000 0.941 305 Q CA 0.164 55.951 55.803 -0.027 0.000 0.912 305 Q CB 1.158 29.880 28.738 -0.027 0.000 1.192 305 Q HN 0.828 nan 8.270 nan 0.000 0.410 306 T N -1.755 112.795 114.554 -0.006 0.000 2.831 306 T HA 0.403 4.753 4.350 0.000 0.000 0.287 306 T C 0.764 175.467 174.700 0.005 0.000 1.070 306 T CA -0.871 61.231 62.100 0.003 0.000 1.010 306 T CB 1.224 70.099 68.868 0.011 0.000 1.264 306 T HN 0.415 nan 8.240 nan 0.000 0.532 307 K N -0.194 120.210 120.400 0.008 0.000 2.280 307 K HA -0.074 4.246 4.320 0.000 0.000 0.202 307 K C 1.882 178.489 176.600 0.012 0.000 1.047 307 K CA 1.220 57.512 56.287 0.008 0.000 0.942 307 K CB -0.126 32.378 32.500 0.008 0.000 0.739 307 K HN 0.427 nan 8.250 nan 0.000 0.457 308 Q N -0.563 119.248 119.800 0.018 0.000 2.451 308 Q HA 0.112 4.453 4.340 0.000 0.000 0.206 308 Q C 0.555 176.572 176.000 0.028 0.000 0.947 308 Q CA 0.565 56.384 55.803 0.027 0.000 0.937 308 Q CB 0.982 29.743 28.738 0.039 0.000 1.025 308 Q HN 0.419 nan 8.270 nan 0.000 0.511 309 G N -0.405 108.405 108.800 0.017 0.000 2.384 309 G HA2 0.073 4.033 3.960 0.000 0.000 0.204 309 G HA3 0.073 4.033 3.960 0.000 0.000 0.204 309 G C -1.145 173.753 174.900 -0.003 0.000 1.237 309 G CA -0.707 44.398 45.100 0.008 0.000 1.060 309 G HN 0.371 nan 8.290 nan 0.000 0.514 310 A N -0.715 122.091 122.820 -0.024 0.000 2.409 310 A HA 0.648 4.968 4.320 0.000 0.000 0.267 310 A C 0.201 177.775 177.584 -0.016 0.000 1.127 310 A CA 0.439 52.433 52.037 -0.071 0.000 0.795 310 A CB 0.544 19.429 19.000 -0.191 0.000 1.061 310 A HN 1.835 nan 8.150 nan 0.000 0.502 311 V N 2.279 122.185 119.914 -0.013 0.000 2.656 311 V HA 0.879 4.999 4.120 0.000 0.000 0.307 311 V C 0.661 176.764 176.094 0.014 0.000 1.051 311 V CA 0.573 62.889 62.300 0.027 0.000 0.893 311 V CB 1.377 33.216 31.823 0.027 0.000 0.999 311 V HN 1.867 nan 8.190 nan 0.000 0.426 312 G N 3.255 112.075 108.800 0.035 0.000 2.291 312 G HA2 0.397 4.357 3.960 0.000 0.000 0.249 312 G HA3 0.397 4.357 3.960 0.000 0.000 0.249 312 G C -0.691 174.259 174.900 0.085 0.000 1.340 312 G CA 0.026 45.146 45.100 0.034 0.000 1.017 312 G HN 1.494 nan 8.290 nan 0.000 0.470 313 S N -1.065 114.686 115.700 0.085 0.000 2.569 313 S HA 0.865 5.335 4.470 0.000 0.000 0.280 313 S C -1.087 173.562 174.600 0.082 0.000 1.111 313 S CA -0.797 57.427 58.200 0.040 0.000 0.887 313 S CB 2.154 65.317 63.200 -0.061 0.000 1.095 313 S HN 1.127 nan 8.310 nan 0.000 0.476 314 L N 1.801 123.037 121.223 0.022 0.000 2.470 314 L HA 0.480 4.820 4.340 0.000 0.000 0.268 314 L C -1.790 175.020 176.870 -0.100 0.000 0.964 314 L CA -0.676 54.200 54.840 0.061 0.000 0.839 314 L CB 1.903 44.061 42.059 0.164 0.000 1.276 314 L HN 0.788 nan 8.230 nan 0.000 0.403 315 Y N 4.344 124.637 120.300 -0.012 0.000 2.335 315 Y HA 0.612 5.161 4.550 -0.001 0.000 0.339 315 Y C 0.292 176.141 175.900 -0.086 0.000 0.987 315 Y CA -0.692 57.376 58.100 -0.053 0.000 1.140 315 Y CB 1.466 39.882 38.460 -0.074 0.000 1.173 315 Y HN 0.376 nan 8.280 nan 0.000 0.486 316 I N 0.277 120.867 120.570 0.034 0.000 2.689 316 I HA 0.535 4.705 4.170 0.000 0.000 0.299 316 I C -1.048 175.045 176.117 -0.040 0.000 1.059 316 I CA -1.253 60.036 61.300 -0.018 0.000 1.055 316 I CB 2.234 40.237 38.000 0.005 0.000 1.243 316 I HN 0.491 nan 8.210 nan 0.000 0.425 317 Q N 5.322 125.082 119.800 -0.066 0.000 2.296 317 Q HA 0.508 4.848 4.340 0.000 0.000 0.257 317 Q C -1.687 174.324 176.000 0.018 0.000 0.942 317 Q CA -0.666 55.126 55.803 -0.018 0.000 0.939 317 Q CB 1.427 30.176 28.738 0.019 0.000 1.198 317 Q HN 0.749 nan 8.270 nan 0.000 0.429 318 L N 5.488 126.722 121.223 0.019 0.000 2.275 318 L HA 0.459 4.800 4.340 0.000 0.000 0.288 318 L C -0.538 176.352 176.870 0.034 0.000 1.046 318 L CA -0.524 54.330 54.840 0.023 0.000 0.805 318 L CB 0.949 43.012 42.059 0.005 0.000 1.193 318 L HN 0.548 nan 8.230 nan 0.000 0.426 319 L N 2.755 124.003 121.223 0.041 0.000 2.342 319 L HA 0.959 5.299 4.340 0.000 0.000 0.271 319 L C 0.362 177.255 176.870 0.038 0.000 1.008 319 L CA -0.469 54.395 54.840 0.041 0.000 0.818 319 L CB 1.954 44.041 42.059 0.047 0.000 1.296 319 L HN 0.800 nan 8.230 nan 0.000 0.427 320 G N 0.862 109.682 108.800 0.034 0.000 2.356 320 G HA2 0.063 4.023 3.960 0.000 0.000 0.288 320 G HA3 0.063 4.023 3.960 0.000 0.000 0.288 320 G C -1.619 173.298 174.900 0.029 0.000 1.302 320 G CA -0.887 44.234 45.100 0.034 0.000 0.887 320 G HN 0.332 nan 8.290 nan 0.000 0.521 321 E N 0.295 120.513 120.200 0.030 0.000 2.398 321 E HA 0.106 4.456 4.350 0.000 0.000 0.263 321 E C 1.357 177.971 176.600 0.024 0.000 1.046 321 E CA 0.099 56.514 56.400 0.026 0.000 0.908 321 E CB 1.528 31.244 29.700 0.027 0.000 0.963 321 E HN 0.742 nan 8.360 nan 0.000 0.431 322 E N 2.469 122.679 120.200 0.018 0.000 2.070 322 E HA -0.324 4.026 4.350 0.000 0.000 0.197 322 E C 1.731 178.337 176.600 0.011 0.000 1.004 322 E CA 2.014 58.421 56.400 0.012 0.000 0.805 322 E CB 0.116 29.822 29.700 0.010 0.000 0.744 322 E HN 0.581 nan 8.360 nan 0.000 0.451 323 Q N 0.073 119.884 119.800 0.017 0.000 2.230 323 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 323 Q C 1.536 177.554 176.000 0.030 0.000 0.963 323 Q CA 1.749 57.564 55.803 0.019 0.000 0.866 323 Q CB -0.126 28.627 28.738 0.024 0.000 0.931 323 Q HN 0.194 nan 8.270 nan 0.000 0.452 324 N N 1.010 119.738 118.700 0.045 0.000 2.142 324 N HA -0.050 4.690 4.740 0.000 0.000 0.186 324 N C 1.600 177.123 175.510 0.022 0.000 1.023 324 N CA 1.604 54.702 53.050 0.079 0.000 0.852 324 N CB -0.131 38.412 38.487 0.093 0.000 0.998 324 N HN 0.272 nan 8.380 nan 0.000 0.424 325 I N 0.579 121.149 120.570 0.001 0.000 2.179 325 I HA -0.258 3.912 4.170 0.000 0.000 0.242 325 I C 1.859 177.928 176.117 -0.081 0.000 1.088 325 I CA 0.995 62.274 61.300 -0.034 0.000 1.357 325 I CB -0.362 37.630 38.000 -0.013 0.000 1.051 325 I HN 0.117 nan 8.210 nan 0.000 0.409 326 L N 0.624 121.813 121.223 -0.057 0.000 2.012 326 L HA -0.248 4.092 4.340 0.000 0.000 0.210 326 L C 2.874 179.673 176.870 -0.118 0.000 1.073 326 L CA 1.559 56.358 54.840 -0.068 0.000 0.748 326 L CB -0.882 41.157 42.059 -0.034 0.000 0.891 326 L HN 0.273 nan 8.230 nan 0.000 0.431 327 A N -0.058 122.688 122.820 -0.123 0.000 1.933 327 A HA -0.124 4.196 4.320 0.000 0.000 0.218 327 A C 2.538 179.746 177.584 -0.626 0.000 1.175 327 A CA 1.656 53.583 52.037 -0.183 0.000 0.628 327 A CB -0.644 18.379 19.000 0.038 0.000 0.814 327 A HN 0.410 nan 8.150 nan 0.000 0.444 328 A N -0.094 122.265 122.820 -0.769 0.000 1.930 328 A HA -0.052 4.268 4.320 0.000 0.000 0.217 328 A C 2.108 179.413 177.584 -0.465 0.000 1.175 328 A CA 1.456 52.908 52.037 -0.974 0.000 0.627 328 A CB -0.560 18.180 19.000 -0.434 0.000 0.815 328 A HN 0.496 nan 8.150 nan 0.000 0.443 329 I N -0.811 119.591 120.570 -0.279 0.000 2.179 329 I HA -0.225 3.945 4.170 0.000 0.000 0.242 329 I C 2.566 178.588 176.117 -0.157 0.000 1.088 329 I CA 1.787 62.983 61.300 -0.173 0.000 1.357 329 I CB -0.257 37.672 38.000 -0.118 0.000 1.051 329 I HN 0.342 nan 8.210 nan 0.000 0.409 330 E N 1.346 121.453 120.200 -0.155 0.000 2.110 330 E HA -0.144 4.206 4.350 0.000 0.000 0.193 330 E C 2.115 178.660 176.600 -0.091 0.000 0.988 330 E CA 1.453 57.792 56.400 -0.100 0.000 0.804 330 E CB -0.516 29.143 29.700 -0.068 0.000 0.745 330 E HN 0.413 nan 8.360 nan 0.000 0.458 331 G N 0.819 109.524 108.800 -0.160 0.000 2.446 331 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 331 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 331 G C 1.610 176.504 174.900 -0.010 0.000 1.168 331 G CA 1.054 46.129 45.100 -0.042 0.000 0.771 331 G HN 0.322 nan 8.290 nan 0.000 0.551 332 L N -0.193 120.989 121.223 -0.068 0.000 2.013 332 L HA -0.144 4.197 4.340 0.000 0.000 0.212 332 L C 3.233 180.062 176.870 -0.068 0.000 1.073 332 L CA 1.478 56.284 54.840 -0.057 0.000 0.753 332 L CB -0.341 41.663 42.059 -0.092 0.000 0.890 332 L HN 0.172 nan 8.230 nan 0.000 0.432 333 R N -0.028 120.427 120.500 -0.075 0.000 2.081 333 R HA -0.166 4.175 4.340 0.000 0.000 0.235 333 R C 2.294 178.570 176.300 -0.040 0.000 1.131 333 R CA 1.311 57.372 56.100 -0.066 0.000 0.960 333 R CB -0.248 30.014 30.300 -0.062 0.000 0.856 333 R HN 0.376 nan 8.270 nan 0.000 0.436 334 K N 0.613 121.000 120.400 -0.022 0.000 2.148 334 K HA -0.051 4.270 4.320 0.000 0.000 0.204 334 K C 1.718 178.316 176.600 -0.003 0.000 1.050 334 K CA 0.863 57.148 56.287 -0.003 0.000 0.942 334 K CB -0.008 32.504 32.500 0.020 0.000 0.724 334 K HN 0.162 nan 8.250 nan 0.000 0.446 335 L N 0.788 122.008 121.223 -0.005 0.000 2.650 335 L HA 0.069 4.410 4.340 0.000 0.000 0.235 335 L C -0.109 176.750 176.870 -0.019 0.000 1.149 335 L CA 0.216 55.046 54.840 -0.016 0.000 0.887 335 L CB -0.390 41.656 42.059 -0.021 0.000 1.021 335 L HN 0.204 nan 8.230 nan 0.000 0.441 336 R N -1.666 118.818 120.500 -0.026 0.000 3.654 336 R HA -0.112 4.228 4.340 0.000 0.000 0.302 336 R C -0.698 175.572 176.300 -0.050 0.000 1.166 336 R CA 0.085 56.170 56.100 -0.024 0.000 0.810 336 R CB -2.381 27.918 30.300 -0.002 0.000 1.323 336 R HN 0.081 nan 8.270 nan 0.000 0.478 337 V N 1.579 121.427 119.914 -0.110 0.000 2.293 337 V HA 0.156 4.276 4.120 0.000 0.000 0.275 337 V C 0.430 176.394 176.094 -0.217 0.000 1.021 337 V CA -0.618 61.529 62.300 -0.255 0.000 0.815 337 V CB 1.504 33.124 31.823 -0.338 0.000 1.025 337 V HN 0.124 nan 8.190 nan 0.000 0.448 338 E N 2.734 122.826 120.200 -0.180 0.000 2.417 338 E HA 0.354 4.704 4.350 0.000 0.000 0.261 338 E C 0.010 176.500 176.600 -0.183 0.000 1.000 338 E CA 0.514 56.838 56.400 -0.126 0.000 0.919 338 E CB 0.520 30.194 29.700 -0.044 0.000 0.955 338 E HN 0.697 nan 8.360 nan 0.000 0.455 339 T N 3.219 117.687 114.554 -0.144 0.000 2.916 339 T HA 0.465 4.815 4.350 0.000 0.000 0.298 339 T C -1.034 173.601 174.700 -0.109 0.000 1.031 339 T CA -1.062 60.948 62.100 -0.150 0.000 0.993 339 T CB 1.118 69.900 68.868 -0.144 0.000 1.045 339 T HN 0.561 nan 8.240 nan 0.000 0.454 340 E N 0.828 120.964 120.200 -0.107 0.000 2.366 340 E HA 0.618 4.968 4.350 0.000 0.000 0.278 340 E C -1.426 175.142 176.600 -0.053 0.000 0.923 340 E CA -1.085 55.273 56.400 -0.070 0.000 0.761 340 E CB 1.314 30.982 29.700 -0.054 0.000 1.231 340 E HN 0.252 nan 8.360 nan 0.000 0.443 341 V N 3.960 123.855 119.914 -0.032 0.000 2.470 341 V HA 0.116 4.236 4.120 0.000 0.000 0.276 341 V C 0.859 176.958 176.094 0.008 0.000 1.040 341 V CA -0.267 62.025 62.300 -0.012 0.000 1.008 341 V CB -0.262 31.555 31.823 -0.011 0.000 0.990 341 V HN 0.666 nan 8.190 nan 0.000 0.477 342 I N 2.346 122.936 120.570 0.034 0.000 3.060 342 I HA 0.634 4.805 4.170 0.000 0.000 0.285 342 I C 1.207 177.348 176.117 0.039 0.000 1.190 342 I CA 0.463 61.798 61.300 0.059 0.000 1.363 342 I CB 0.256 38.324 38.000 0.112 0.000 1.396 342 I HN 0.814 nan 8.210 nan 0.000 0.607 343 G N 3.027 111.850 108.800 0.037 0.000 2.143 343 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 343 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 343 G C 0.306 175.217 174.900 0.018 0.000 0.981 343 G CA 0.252 45.367 45.100 0.025 0.000 0.665 343 G HN 0.815 nan 8.290 nan 0.000 0.528 344 N N 0.601 119.311 118.700 0.016 0.000 2.275 344 N HA 0.115 4.855 4.740 0.000 0.000 0.236 344 N C 0.265 175.780 175.510 0.009 0.000 1.154 344 N CA 0.189 53.245 53.050 0.010 0.000 0.866 344 N CB 0.579 39.069 38.487 0.005 0.000 1.093 344 N HN 0.623 nan 8.380 nan 0.000 0.515 345 E N 0.000 120.208 120.200 0.013 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.407 56.400 0.011 0.000 0.976 345 E CB 0.000 29.709 29.700 0.015 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440