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 1qoh_1_R DATA FIRST_RESID 301 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 301 A HA 0.000 nan 4.320 nan 0.000 0.000 301 A C 0.000 177.527 177.584 -0.095 0.000 0.000 301 A CA 0.000 52.000 52.037 -0.062 0.000 0.000 301 A CB 0.000 18.972 19.000 -0.047 0.000 0.000 304 c N 1.030 119.510 118.600 -0.201 0.000 2.446 304 c HA 0.496 5.066 4.570 -0.000 0.000 0.277 304 c C 1.236 175.227 174.090 -0.165 0.000 1.275 304 c CA 0.853 57.069 56.329 -0.187 0.000 1.727 304 c CB -0.669 41.642 42.510 -0.332 0.000 2.010 304 c HN 0.681 nan 8.230 nan 0.000 0.486 305 A N -0.624 122.035 122.820 -0.268 0.000 2.606 305 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 305 A C -1.017 176.446 177.584 -0.202 0.000 1.082 305 A CA -0.463 51.467 52.037 -0.180 0.000 0.685 305 A CB 1.151 20.069 19.000 -0.137 0.000 1.284 305 A HN 0.303 nan 8.150 nan 0.000 0.408 306 K N 0.691 121.011 120.400 -0.133 0.000 2.565 306 K HA 0.608 4.928 4.320 -0.000 0.000 0.251 306 K C -0.320 176.228 176.600 -0.087 0.000 0.956 306 K CA 0.288 56.499 56.287 -0.126 0.000 0.809 306 K CB 1.855 34.292 32.500 -0.105 0.000 1.267 306 K HN 2.102 nan 8.250 nan 0.000 0.438 307 G N 2.328 111.077 108.800 -0.085 0.000 2.333 307 G HA2 0.109 4.069 3.960 -0.000 0.000 0.288 307 G HA3 0.109 4.069 3.960 -0.000 0.000 0.288 307 G C -1.696 173.177 174.900 -0.045 0.000 1.286 307 G CA -0.896 44.173 45.100 -0.053 0.000 0.865 307 G HN 0.327 nan 8.290 nan 0.000 0.506 308 K N -0.134 120.252 120.400 -0.022 0.000 2.126 308 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 308 K C 0.214 176.805 176.600 -0.016 0.000 1.007 308 K CA -0.480 55.805 56.287 -0.004 0.000 0.928 308 K CB 1.190 33.697 32.500 0.013 0.000 1.013 308 K HN 0.433 nan 8.250 nan 0.000 0.473 309 I N 1.995 122.568 120.570 0.005 0.000 2.337 309 I HA -0.012 4.158 4.170 -0.000 0.000 0.291 309 I C 1.808 177.922 176.117 -0.005 0.000 1.046 309 I CA 0.113 61.404 61.300 -0.014 0.000 1.324 309 I CB 0.739 38.763 38.000 0.040 0.000 1.409 309 I HN 0.678 nan 8.210 nan 0.000 0.494 310 E N 6.512 126.677 120.200 -0.059 0.000 2.047 310 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 310 E C -0.312 176.357 176.600 0.116 0.000 0.987 310 E CA 1.129 57.531 56.400 0.004 0.000 0.799 310 E CB 0.407 30.085 29.700 -0.036 0.000 0.752 310 E HN 0.544 nan 8.360 nan 0.000 0.449 311 F N -1.502 118.464 119.950 0.026 0.000 2.741 311 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 311 F C -1.248 174.551 175.800 -0.002 0.000 1.149 311 F CA -1.141 56.872 58.000 0.020 0.000 0.930 311 F CB 0.882 39.886 39.000 0.008 0.000 1.312 311 F HN -0.167 nan 8.300 nan 0.000 0.450 312 S N 1.088 116.992 115.700 0.340 0.000 2.599 312 S HA 0.817 5.287 4.470 -0.000 0.000 0.294 312 S C -1.488 173.168 174.600 0.093 0.000 1.094 312 S CA -0.898 57.332 58.200 0.049 0.000 0.931 312 S CB 2.360 65.563 63.200 0.005 0.000 1.093 312 S HN 1.054 nan 8.310 nan 0.000 0.488 313 K N 0.762 121.011 120.400 -0.251 0.000 2.535 313 K HA 0.342 4.662 4.320 -0.000 0.000 0.251 313 K C -2.263 174.234 176.600 -0.171 0.000 0.942 313 K CA -0.639 55.606 56.287 -0.071 0.000 0.798 313 K CB 1.710 34.261 32.500 0.085 0.000 1.267 313 K HN 0.776 nan 8.250 nan 0.000 0.434 314 Y N 4.489 124.806 120.300 0.029 0.000 2.350 314 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 314 Y C -0.459 175.510 175.900 0.115 0.000 1.006 314 Y CA -0.218 58.015 58.100 0.221 0.000 1.166 314 Y CB 0.694 39.350 38.460 0.327 0.000 1.168 314 Y HN 0.566 nan 8.280 nan 0.000 0.502 315 N N 4.338 122.905 118.700 -0.220 0.000 2.482 315 N HA 0.048 4.788 4.740 -0.000 0.000 0.279 315 N C 0.759 176.208 175.510 -0.103 0.000 1.182 315 N CA -0.359 52.618 53.050 -0.121 0.000 0.969 315 N CB 1.130 39.522 38.487 -0.158 0.000 1.201 315 N HN 0.859 nan 8.380 nan 0.000 0.523 316 E N 0.220 120.415 120.200 -0.007 0.000 2.204 316 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 316 E C -0.051 176.556 176.600 0.011 0.000 0.990 316 E CA 1.176 57.605 56.400 0.049 0.000 0.821 316 E CB 0.080 29.802 29.700 0.036 0.000 0.750 316 E HN 0.553 nan 8.360 nan 0.000 0.477 317 D N -0.455 119.899 120.400 -0.076 0.000 2.336 317 D HA -0.085 4.555 4.640 -0.000 0.000 0.229 317 D C -0.006 176.224 176.300 -0.117 0.000 1.061 317 D CA 0.121 54.071 54.000 -0.083 0.000 0.875 317 D CB -0.135 40.580 40.800 -0.142 0.000 0.904 317 D HN 0.099 nan 8.370 nan 0.000 0.525 318 N N -0.661 117.926 118.700 -0.189 0.000 2.878 318 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 318 N C -0.277 174.852 175.510 -0.635 0.000 1.021 318 N CA 1.345 54.188 53.050 -0.345 0.000 0.873 318 N CB -2.146 36.394 38.487 0.089 0.000 1.128 318 N HN 0.629 nan 8.380 nan 0.000 0.571 319 T N -2.464 111.831 114.554 -0.433 0.000 2.881 319 T HA 0.661 5.011 4.350 -0.000 0.000 0.278 319 T C -0.199 174.413 174.700 -0.147 0.000 0.982 319 T CA -0.620 61.322 62.100 -0.263 0.000 0.989 319 T CB 1.829 70.646 68.868 -0.085 0.000 1.058 319 T HN 0.110 nan 8.240 nan 0.000 0.529 320 F N 0.389 120.263 119.950 -0.127 0.000 2.529 320 F HA 0.559 5.086 4.527 0.000 0.000 0.320 320 F C -0.388 175.505 175.800 0.155 0.000 1.118 320 F CA -0.483 57.513 58.000 -0.008 0.000 0.915 320 F CB 2.132 41.146 39.000 0.025 0.000 1.161 320 F HN 0.742 nan 8.300 nan 0.000 0.445 321 T N 5.483 119.885 114.554 -0.254 0.000 2.855 321 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 321 T C -0.942 173.636 174.700 -0.202 0.000 1.007 321 T CA -0.569 61.508 62.100 -0.038 0.000 1.009 321 T CB 1.532 70.427 68.868 0.046 0.000 0.983 321 T HN 0.545 nan 8.240 nan 0.000 0.455 322 V N 0.360 120.254 119.914 -0.033 0.000 2.876 322 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 322 V C -0.823 175.117 176.094 -0.257 0.000 1.085 322 V CA -1.199 61.016 62.300 -0.143 0.000 0.945 322 V CB 2.033 33.872 31.823 0.026 0.000 1.017 322 V HN 0.798 nan 8.190 nan 0.000 0.428 323 K N 2.353 122.438 120.400 -0.525 0.000 2.307 323 K HA 0.808 5.128 4.320 -0.000 0.000 0.263 323 K C -1.720 174.729 176.600 -0.251 0.000 0.973 323 K CA -0.557 55.432 56.287 -0.497 0.000 0.846 323 K CB 1.908 33.825 32.500 -0.971 0.000 1.100 323 K HN 0.766 nan 8.250 nan 0.000 0.438 324 V N 2.821 122.675 119.914 -0.100 0.000 2.623 324 V HA 0.205 4.325 4.120 -0.000 0.000 0.304 324 V C -0.162 175.922 176.094 -0.016 0.000 1.054 324 V CA -0.877 61.385 62.300 -0.064 0.000 0.882 324 V CB 1.623 33.390 31.823 -0.093 0.000 1.002 324 V HN 0.984 nan 8.190 nan 0.000 0.424 325 S N 3.386 119.068 115.700 -0.030 0.000 3.682 325 S HA -0.191 4.279 4.470 -0.000 0.000 0.354 325 S C 1.469 176.064 174.600 -0.010 0.000 1.034 325 S CA 1.507 59.698 58.200 -0.014 0.000 1.084 325 S CB -1.274 61.922 63.200 -0.008 0.000 0.903 325 S HN 2.404 nan 8.310 nan 0.000 0.470 326 G N -0.133 108.652 108.800 -0.025 0.000 2.189 326 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 326 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 326 G C -0.025 174.842 174.900 -0.055 0.000 0.975 326 G CA 0.815 45.898 45.100 -0.027 0.000 0.644 326 G HN 0.745 nan 8.290 nan 0.000 0.537 327 R N 0.305 120.762 120.500 -0.072 0.000 2.711 327 R HA 0.576 4.916 4.340 -0.000 0.000 0.284 327 R C -0.444 175.661 176.300 -0.326 0.000 0.968 327 R CA -0.732 55.250 56.100 -0.198 0.000 0.924 327 R CB 1.460 31.637 30.300 -0.205 0.000 1.162 327 R HN 0.369 nan 8.270 nan 0.000 0.465 328 E N 1.661 121.596 120.200 -0.442 0.000 2.204 328 E HA 0.326 4.676 4.350 -0.000 0.000 0.276 328 E C -1.230 175.043 176.600 -0.544 0.000 0.974 328 E CA -0.470 55.723 56.400 -0.344 0.000 0.815 328 E CB 1.434 31.051 29.700 -0.139 0.000 1.119 328 E HN 0.367 nan 8.360 nan 0.000 0.393 329 Y N 1.302 121.620 120.300 0.030 0.000 2.504 329 Y HA 0.380 4.930 4.550 0.000 0.000 0.344 329 Y C -0.565 175.542 175.900 0.346 0.000 1.023 329 Y CA -1.132 57.045 58.100 0.129 0.000 1.020 329 Y CB 1.280 39.695 38.460 -0.076 0.000 1.282 329 Y HN 0.522 nan 8.280 nan 0.000 0.454 330 W N 0.496 122.038 121.300 0.402 0.000 2.820 330 W HA 0.845 5.505 4.660 0.000 0.000 0.350 330 W C -1.597 174.858 176.519 -0.106 0.000 1.116 330 W CA -1.220 56.230 57.345 0.176 0.000 1.146 330 W CB 1.584 31.058 29.460 0.023 0.000 1.433 330 W HN 0.566 nan 8.180 nan 0.000 0.561 331 T N 0.987 115.450 114.554 -0.151 0.000 2.956 331 T HA 0.197 4.547 4.350 -0.000 0.000 0.312 331 T C -0.120 174.481 174.700 -0.165 0.000 1.151 331 T CA -0.487 61.272 62.100 -0.569 0.000 1.024 331 T CB 0.801 69.029 68.868 -1.066 0.000 1.140 331 T HN 0.493 nan 8.240 nan 0.000 0.473 332 N N 2.227 120.814 118.700 -0.188 0.000 2.235 332 N HA 0.143 4.883 4.740 -0.000 0.000 0.209 332 N C -0.029 175.242 175.510 -0.398 0.000 1.122 332 N CA -0.458 52.441 53.050 -0.251 0.000 0.845 332 N CB 0.225 38.650 38.487 -0.104 0.000 1.004 332 N HN 0.184 nan 8.380 nan 0.000 0.499 333 R N 0.605 120.925 120.500 -0.300 0.000 2.242 333 R HA 0.099 4.439 4.340 -0.000 0.000 0.334 333 R C 0.140 176.366 176.300 -0.123 0.000 1.071 333 R CA -0.378 55.613 56.100 -0.181 0.000 0.922 333 R CB -0.349 29.878 30.300 -0.122 0.000 1.023 333 R HN 0.399 nan 8.270 nan 0.000 0.458 334 W N 2.090 123.383 121.300 -0.011 0.000 2.338 334 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 334 W C 1.489 177.989 176.519 -0.032 0.000 1.212 334 W CA 1.025 58.365 57.345 -0.009 0.000 1.264 334 W CB -0.311 29.155 29.460 0.011 0.000 1.142 334 W HN 0.574 nan 8.180 nan 0.000 0.512 335 N N 0.582 119.410 118.700 0.213 0.000 2.272 335 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 335 N C 1.557 177.104 175.510 0.062 0.000 1.014 335 N CA 1.388 54.504 53.050 0.110 0.000 0.870 335 N CB -0.833 37.704 38.487 0.083 0.000 0.975 335 N HN 0.171 nan 8.380 nan 0.000 0.433 336 L N 0.486 121.739 121.223 0.050 0.000 2.156 336 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 336 L C 2.251 179.105 176.870 -0.027 0.000 1.095 336 L CA 0.890 55.766 54.840 0.061 0.000 0.770 336 L CB -0.345 41.760 42.059 0.076 0.000 0.914 336 L HN 0.275 nan 8.230 nan 0.000 0.439 337 Q N 0.243 119.943 119.800 -0.168 0.000 1.998 337 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 337 Q C -0.480 175.329 176.000 -0.320 0.000 1.002 337 Q CA 2.331 57.822 55.803 -0.520 0.000 0.858 337 Q CB -1.219 27.289 28.738 -0.384 0.000 0.932 337 Q HN 0.430 nan 8.270 nan 0.000 0.416 338 P HA -0.159 nan 4.420 nan 0.000 0.217 338 P C 1.290 178.564 177.300 -0.044 0.000 1.150 338 P CA 1.288 64.350 63.100 -0.064 0.000 0.832 338 P CB -0.095 31.584 31.700 -0.035 0.000 0.787 339 L N -1.049 120.146 121.223 -0.046 0.000 2.046 339 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 339 L C 2.884 179.773 176.870 0.031 0.000 1.077 339 L CA 1.260 56.044 54.840 -0.092 0.000 0.747 339 L CB -1.022 40.961 42.059 -0.126 0.000 0.896 339 L HN -0.094 nan 8.230 nan 0.000 0.432 340 L N -0.619 120.712 121.223 0.179 0.000 2.056 340 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 340 L C 2.749 179.791 176.870 0.287 0.000 1.078 340 L CA 1.237 56.284 54.840 0.345 0.000 0.749 340 L CB -0.444 41.881 42.059 0.445 0.000 0.901 340 L HN 0.375 nan 8.230 nan 0.000 0.433 341 Q N -0.302 119.621 119.800 0.205 0.000 2.079 341 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 341 Q C 2.267 178.350 176.000 0.138 0.000 0.974 341 Q CA 1.910 57.841 55.803 0.213 0.000 0.840 341 Q CB 0.111 28.953 28.738 0.174 0.000 0.898 341 Q HN 0.415 nan 8.270 nan 0.000 0.430 342 S N 0.653 116.399 115.700 0.077 0.000 2.368 342 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 342 S C 2.003 176.642 174.600 0.064 0.000 1.030 342 S CA 0.991 59.216 58.200 0.042 0.000 0.999 342 S CB -0.394 62.795 63.200 -0.018 0.000 0.844 342 S HN 0.579 nan 8.310 nan 0.000 0.459 343 A N 1.475 124.355 122.820 0.101 0.000 1.908 343 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 343 A C 2.143 179.811 177.584 0.140 0.000 1.181 343 A CA 1.920 54.053 52.037 0.160 0.000 0.627 343 A CB -0.806 18.400 19.000 0.342 0.000 0.818 343 A HN 0.596 nan 8.150 nan 0.000 0.445 344 Q N -0.482 119.410 119.800 0.154 0.000 2.084 344 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 344 Q C 2.005 178.068 176.000 0.105 0.000 0.978 344 Q CA 1.514 57.397 55.803 0.133 0.000 0.844 344 Q CB -0.246 28.592 28.738 0.167 0.000 0.898 344 Q HN 0.661 nan 8.270 nan 0.000 0.426 345 L N 0.313 121.595 121.223 0.098 0.000 2.046 345 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 345 L C 2.460 179.365 176.870 0.059 0.000 1.077 345 L CA 1.845 56.730 54.840 0.074 0.000 0.747 345 L CB -0.372 41.726 42.059 0.064 0.000 0.896 345 L HN 0.452 nan 8.230 nan 0.000 0.432 346 T N -3.788 110.799 114.554 0.056 0.000 3.081 346 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 346 T C 1.218 175.947 174.700 0.048 0.000 1.100 346 T CA 0.326 62.453 62.100 0.044 0.000 1.038 346 T CB 0.345 69.234 68.868 0.034 0.000 0.962 346 T HN 0.432 nan 8.240 nan 0.000 0.516 347 G N 2.105 110.941 108.800 0.060 0.000 2.326 347 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.286 347 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.286 347 G C -0.143 174.791 174.900 0.057 0.000 1.096 347 G CA -0.039 45.095 45.100 0.056 0.000 1.003 347 G HN 0.550 nan 8.290 nan 0.000 0.503 348 M N 0.153 119.800 119.600 0.079 0.000 2.291 348 M HA 0.399 4.879 4.480 -0.000 0.000 0.324 348 M C 0.710 177.052 176.300 0.071 0.000 1.148 348 M CA -0.122 55.231 55.300 0.089 0.000 1.104 348 M CB 0.983 33.674 32.600 0.152 0.000 1.483 348 M HN 0.117 nan 8.290 nan 0.000 0.467 349 T N 2.379 116.962 114.554 0.049 0.000 2.728 349 T HA 0.426 4.776 4.350 -0.000 0.000 0.296 349 T C -0.240 174.445 174.700 -0.025 0.000 0.940 349 T CA -0.707 61.396 62.100 0.005 0.000 1.013 349 T CB 0.193 69.057 68.868 -0.007 0.000 0.912 349 T HN 0.529 nan 8.240 nan 0.000 0.484 350 V N 1.828 121.691 119.914 -0.085 0.000 2.732 350 V HA 0.860 4.980 4.120 -0.000 0.000 0.310 350 V C -0.242 175.700 176.094 -0.253 0.000 1.053 350 V CA -0.629 61.538 62.300 -0.223 0.000 0.957 350 V CB 2.038 33.697 31.823 -0.274 0.000 1.018 350 V HN 0.744 nan 8.190 nan 0.000 0.452 351 T N 6.101 120.457 114.554 -0.331 0.000 2.815 351 T HA 0.562 4.912 4.350 -0.000 0.000 0.289 351 T C -0.387 174.068 174.700 -0.407 0.000 1.000 351 T CA -0.223 61.695 62.100 -0.304 0.000 0.958 351 T CB 0.819 69.553 68.868 -0.223 0.000 0.944 351 T HN 0.611 nan 8.240 nan 0.000 0.442 352 I N 4.422 124.687 120.570 -0.509 0.000 2.416 352 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 352 I C 0.188 176.000 176.117 -0.508 0.000 1.051 352 I CA -0.545 60.325 61.300 -0.716 0.000 1.375 352 I CB 0.367 37.678 38.000 -1.148 0.000 1.407 352 I HN 0.600 nan 8.210 nan 0.000 0.516 353 I N 5.383 125.738 120.570 -0.358 0.000 2.406 353 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 353 I C 0.197 176.228 176.117 -0.142 0.000 0.999 353 I CA -0.093 61.080 61.300 -0.212 0.000 1.124 353 I CB 1.897 39.813 38.000 -0.141 0.000 1.289 353 I HN 0.626 nan 8.210 nan 0.000 0.441 354 S N 3.605 119.230 115.700 -0.125 0.000 2.636 354 S HA 0.335 4.805 4.470 -0.000 0.000 0.266 354 S C -0.113 174.458 174.600 -0.050 0.000 1.147 354 S CA -0.679 57.480 58.200 -0.069 0.000 0.815 354 S CB 1.387 64.553 63.200 -0.057 0.000 1.119 354 S HN 0.722 nan 8.310 nan 0.000 0.470 355 N N -0.134 118.549 118.700 -0.028 0.000 2.368 355 N HA 0.063 4.803 4.740 -0.000 0.000 0.176 355 N C -0.125 175.385 175.510 0.000 0.000 1.021 355 N CA 0.985 54.026 53.050 -0.015 0.000 0.888 355 N CB 0.179 38.660 38.487 -0.010 0.000 0.995 355 N HN 0.704 nan 8.380 nan 0.000 0.437 356 T N -1.926 112.637 114.554 0.015 0.000 2.770 356 T HA 0.357 4.707 4.350 -0.000 0.000 0.283 356 T C 0.285 175.032 174.700 0.078 0.000 0.988 356 T CA -0.813 61.312 62.100 0.041 0.000 0.957 356 T CB 1.356 70.255 68.868 0.052 0.000 0.930 356 T HN 0.034 nan 8.240 nan 0.000 0.443 357 c N 2.967 121.615 118.600 0.081 0.000 2.855 357 c HA 0.312 4.882 4.570 -0.000 0.000 0.279 357 c C 1.531 175.742 174.090 0.201 0.000 1.270 357 c CA -0.478 55.941 56.329 0.150 0.000 1.702 357 c CB -1.740 40.809 42.510 0.065 0.000 1.949 357 c HN 1.007 nan 8.230 nan 0.000 0.618 358 S N 0.664 116.428 115.700 0.106 0.000 2.576 358 S HA 0.260 4.730 4.470 -0.000 0.000 0.276 358 S C 0.128 174.683 174.600 -0.076 0.000 1.339 358 S CA -0.113 58.105 58.200 0.029 0.000 1.039 358 S CB 0.806 64.018 63.200 0.020 0.000 0.902 358 S HN 0.415 nan 8.310 nan 0.000 0.516 359 S N 1.879 117.473 115.700 -0.177 0.000 2.558 359 S HA 0.394 4.863 4.470 -0.000 0.000 0.293 359 S C 1.531 176.012 174.600 -0.197 0.000 1.292 359 S CA 0.775 58.770 58.200 -0.342 0.000 1.063 359 S CB -0.845 62.225 63.200 -0.216 0.000 0.831 359 S HN 2.255 nan 8.310 nan 0.000 0.499 360 G N 3.236 111.910 108.800 -0.210 0.000 2.175 360 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 360 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 360 G C 0.206 175.264 174.900 0.263 0.000 0.982 360 G CA 0.189 45.321 45.100 0.052 0.000 0.641 360 G HN 0.913 nan 8.290 nan 0.000 0.527 361 S N 0.048 115.834 115.700 0.143 0.000 2.632 361 S HA 0.642 5.112 4.470 -0.000 0.000 0.267 361 S C 0.926 175.477 174.600 -0.081 0.000 1.276 361 S CA 0.128 58.445 58.200 0.196 0.000 0.998 361 S CB 1.491 64.795 63.200 0.173 0.000 0.953 361 S HN 1.228 nan 8.310 nan 0.000 0.547 362 G N 0.346 108.903 108.800 -0.404 0.000 2.476 362 G HA2 0.635 4.595 3.960 -0.000 0.000 0.286 362 G HA3 0.635 4.595 3.960 -0.000 0.000 0.286 362 G C -0.913 173.714 174.900 -0.455 0.000 1.177 362 G CA -0.574 43.774 45.100 -1.254 0.000 0.870 362 G HN 0.586 nan 8.290 nan 0.000 0.528 363 F N -1.705 117.875 119.950 -0.617 0.000 2.654 363 F HA 0.716 5.243 4.527 -0.000 0.000 0.308 363 F C -0.020 175.610 175.800 -0.282 0.000 1.108 363 F CA -1.039 56.750 58.000 -0.351 0.000 0.957 363 F CB 1.836 40.651 39.000 -0.307 0.000 1.309 363 F HN 0.678 nan 8.300 nan 0.000 0.446 364 A N 1.225 123.953 122.820 -0.154 0.000 2.674 364 A HA 0.428 4.748 4.320 -0.000 0.000 0.274 364 A C -0.488 177.093 177.584 -0.004 0.000 1.065 364 A CA -0.038 51.880 52.037 -0.198 0.000 0.978 364 A CB -0.125 18.769 19.000 -0.177 0.000 1.242 364 A HN 0.789 nan 8.150 nan 0.000 0.583 365 E N -0.210 120.066 120.200 0.126 0.000 2.272 365 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 365 E C -1.859 174.771 176.600 0.051 0.000 0.877 365 E CA -0.497 55.943 56.400 0.067 0.000 0.755 365 E CB 2.589 32.291 29.700 0.004 0.000 1.192 365 E HN 0.331 nan 8.360 nan 0.000 0.422 366 V N 3.312 123.203 119.914 -0.039 0.000 3.077 366 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 366 V C -1.869 173.996 176.094 -0.381 0.000 1.276 366 V CA -0.458 61.686 62.300 -0.259 0.000 0.993 366 V CB 2.065 33.699 31.823 -0.315 0.000 1.076 366 V HN 0.809 nan 8.190 nan 0.000 0.434 367 Q N 3.597 123.125 119.800 -0.452 0.000 2.309 367 Q HA 0.665 5.005 4.340 -0.000 0.000 0.264 367 Q C -1.969 173.740 176.000 -0.485 0.000 1.008 367 Q CA -0.617 54.988 55.803 -0.330 0.000 0.853 367 Q CB 1.860 30.502 28.738 -0.160 0.000 1.314 367 Q HN 0.713 nan 8.270 nan 0.000 0.448 368 F N 2.624 122.565 119.950 -0.015 0.000 2.449 368 F HA 0.488 5.015 4.527 -0.000 0.000 0.342 368 F C 0.336 176.130 175.800 -0.010 0.000 1.127 368 F CA -0.697 57.297 58.000 -0.010 0.000 0.975 368 F CB 1.314 40.316 39.000 0.003 0.000 1.146 368 F HN 0.448 nan 8.300 nan 0.000 0.444 369 N N 0.000 118.780 118.700 0.133 0.000 1.763 369 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 369 N CA 0.000 53.096 53.050 0.076 0.000 0.885 369 N CB 0.000 38.503 38.487 0.026 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667