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 2hpq_1_P DATA FIRST_RESID 301 DATA SEQUENCE cVPDRGQQYQ GRLAVTTHGL PcLAWASAQA KALSKHQDFN SAVQLVENFc DATA SEQUENCE RNPDGDEEGV WcYVAGKPGD FGYcDLNYc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 301 c C 0.000 174.100 174.090 0.016 0.000 1.270 301 c CA 0.000 56.326 56.329 -0.005 0.000 1.963 301 c CB 0.000 42.516 42.510 0.010 0.000 2.134 302 V N 3.209 123.134 119.914 0.019 0.000 2.325 302 V HA 0.529 4.649 4.120 -0.000 0.000 0.280 302 V C -1.706 174.517 176.094 0.215 0.000 1.016 302 V CA -1.257 61.105 62.300 0.104 0.000 0.818 302 V CB 1.588 33.419 31.823 0.013 0.000 1.019 302 V HN 0.813 nan 8.190 nan 0.000 0.434 303 P HA -0.036 nan 4.420 nan 0.000 0.219 303 P C -0.106 177.275 177.300 0.135 0.000 1.231 303 P CA 0.304 63.484 63.100 0.133 0.000 0.673 303 P CB -0.079 31.673 31.700 0.087 0.000 0.768 304 D N -0.505 119.946 120.400 0.084 0.000 2.389 304 D HA -0.023 4.617 4.640 -0.000 0.000 0.278 304 D C -0.435 175.894 176.300 0.048 0.000 1.398 304 D CA -0.166 53.863 54.000 0.049 0.000 1.090 304 D CB -0.807 40.014 40.800 0.034 0.000 1.108 304 D HN 0.032 nan 8.370 nan 0.000 0.532 305 R N 3.030 123.527 120.500 -0.005 0.000 2.828 305 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 305 R C 1.593 177.901 176.300 0.014 0.000 0.821 305 R CA 0.720 56.728 56.100 -0.153 0.000 0.563 305 R CB -1.926 28.265 30.300 -0.182 0.000 1.117 305 R HN 0.877 nan 8.270 nan 0.000 0.508 306 G N 0.420 109.374 108.800 0.257 0.000 2.420 306 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.305 306 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.305 306 G C 0.684 175.691 174.900 0.179 0.000 0.971 306 G CA 0.790 46.071 45.100 0.301 0.000 0.843 306 G HN 0.675 nan 8.290 nan 0.000 0.512 307 Q N -0.849 119.020 119.800 0.114 0.000 2.561 307 Q HA -0.022 4.318 4.340 -0.000 0.000 0.217 307 Q C 0.928 176.976 176.000 0.080 0.000 0.980 307 Q CA 1.301 57.147 55.803 0.073 0.000 0.927 307 Q CB 0.001 28.767 28.738 0.047 0.000 0.980 307 Q HN 0.887 nan 8.270 nan 0.000 0.525 308 Q N -0.499 119.375 119.800 0.124 0.000 3.891 308 Q HA 0.181 4.521 4.340 -0.000 0.000 0.190 308 Q C -1.771 174.330 176.000 0.170 0.000 0.886 308 Q CA -0.381 55.490 55.803 0.113 0.000 0.747 308 Q CB 0.345 29.126 28.738 0.072 0.000 1.476 308 Q HN 0.166 nan 8.270 nan 0.000 0.452 309 Y N 1.209 121.535 120.300 0.043 0.000 2.329 309 Y HA 0.407 4.957 4.550 -0.000 0.000 0.328 309 Y C -1.184 174.748 175.900 0.053 0.000 0.992 309 Y CA -0.504 57.623 58.100 0.044 0.000 1.151 309 Y CB 1.763 40.262 38.460 0.065 0.000 1.150 309 Y HN 0.363 nan 8.280 nan 0.000 0.450 310 Q N 5.223 124.843 119.800 -0.301 0.000 2.815 310 Q HA 0.465 4.805 4.340 -0.000 0.000 0.329 310 Q C 0.144 175.788 176.000 -0.593 0.000 1.037 310 Q CA -0.412 55.256 55.803 -0.226 0.000 1.002 310 Q CB 1.368 30.070 28.738 -0.061 0.000 1.274 310 Q HN 0.875 nan 8.270 nan 0.000 0.452 311 G N 0.665 108.743 108.800 -1.203 0.000 2.613 311 G HA2 0.391 4.351 3.960 -0.000 0.000 0.303 311 G HA3 0.391 4.351 3.960 -0.000 0.000 0.303 311 G C 0.146 174.487 174.900 -0.932 0.000 1.312 311 G CA -0.773 43.652 45.100 -1.125 0.000 1.036 311 G HN 0.546 nan 8.290 nan 0.000 0.513 312 R N -0.930 119.101 120.500 -0.780 0.000 2.508 312 R HA 0.263 4.603 4.340 -0.000 0.000 0.300 312 R C 0.126 176.286 176.300 -0.233 0.000 0.970 312 R CA -0.541 54.823 56.100 -1.227 0.000 1.102 312 R CB -0.048 29.771 30.300 -0.801 0.000 1.246 312 R HN 0.284 nan 8.270 nan 0.000 0.539 313 L N 2.221 123.481 121.223 0.063 0.000 2.678 313 L HA -0.046 4.294 4.340 -0.000 0.000 0.285 313 L C 0.184 177.160 176.870 0.177 0.000 1.233 313 L CA 0.896 55.814 54.840 0.130 0.000 0.920 313 L CB 0.566 42.698 42.059 0.121 0.000 1.176 313 L HN 0.477 nan 8.230 nan 0.000 0.495 314 A N 4.725 127.622 122.820 0.129 0.000 2.676 314 A HA 0.526 4.846 4.320 -0.000 0.000 0.258 314 A C -0.719 176.893 177.584 0.046 0.000 0.898 314 A CA -0.171 51.945 52.037 0.132 0.000 1.087 314 A CB 0.468 19.597 19.000 0.216 0.000 1.214 314 A HN 0.529 nan 8.150 nan 0.000 0.474 315 V N 0.354 120.287 119.914 0.032 0.000 2.737 315 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 315 V C 0.085 176.191 176.094 0.020 0.000 1.163 315 V CA -0.191 62.120 62.300 0.018 0.000 0.925 315 V CB 1.800 33.640 31.823 0.028 0.000 1.037 315 V HN 0.470 nan 8.190 nan 0.000 0.433 316 T N 3.623 118.180 114.554 0.005 0.000 2.848 316 T HA -0.061 4.289 4.350 -0.000 0.000 0.340 316 T C 1.272 176.005 174.700 0.055 0.000 1.091 316 T CA 1.288 63.390 62.100 0.003 0.000 1.123 316 T CB 0.623 69.470 68.868 -0.036 0.000 1.042 316 T HN 0.957 nan 8.240 nan 0.000 0.544 317 T N 0.118 114.719 114.554 0.078 0.000 3.148 317 T HA 0.008 4.358 4.350 -0.000 0.000 0.253 317 T C 1.160 176.013 174.700 0.255 0.000 1.134 317 T CA 0.705 62.892 62.100 0.144 0.000 1.051 317 T CB -0.338 68.624 68.868 0.156 0.000 0.959 317 T HN 0.638 nan 8.240 nan 0.000 0.525 318 H N -0.701 118.366 119.070 -0.004 0.000 2.652 318 H HA 0.312 4.868 4.556 -0.000 0.000 0.274 318 H C 1.481 176.803 175.328 -0.008 0.000 1.021 318 H CA -0.037 56.005 56.048 -0.010 0.000 1.187 318 H CB 0.543 30.291 29.762 -0.023 0.000 1.505 318 H HN 0.453 nan 8.280 nan 0.000 0.530 319 G N 1.828 110.698 108.800 0.117 0.000 2.272 319 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 319 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 319 G C -0.533 174.396 174.900 0.049 0.000 1.067 319 G CA -0.132 45.004 45.100 0.060 0.000 0.902 319 G HN 0.071 nan 8.290 nan 0.000 0.500 320 L N 1.095 122.348 121.223 0.050 0.000 2.309 320 L HA 0.649 4.989 4.340 -0.000 0.000 0.282 320 L C -1.873 175.002 176.870 0.009 0.000 1.036 320 L CA -2.395 52.461 54.840 0.027 0.000 0.806 320 L CB 1.633 43.703 42.059 0.018 0.000 1.220 320 L HN -0.062 nan 8.230 nan 0.000 0.429 321 P HA 0.175 nan 4.420 nan 0.000 0.280 321 P C -0.704 176.579 177.300 -0.029 0.000 1.244 321 P CA -0.624 62.474 63.100 -0.003 0.000 0.784 321 P CB 0.605 32.306 31.700 0.002 0.000 0.913 322 c N 4.047 122.612 118.600 -0.058 0.000 2.642 322 c HA 0.181 4.751 4.570 -0.000 0.000 0.420 322 c C 1.250 175.268 174.090 -0.121 0.000 1.349 322 c CA -0.172 56.076 56.329 -0.135 0.000 1.821 322 c CB -1.512 40.865 42.510 -0.222 0.000 2.637 322 c HN 0.512 nan 8.230 nan 0.000 0.605 323 L N 3.124 124.284 121.223 -0.106 0.000 2.334 323 L HA 0.685 5.025 4.340 -0.000 0.000 0.277 323 L C 0.551 177.352 176.870 -0.115 0.000 1.075 323 L CA -0.544 54.262 54.840 -0.056 0.000 0.804 323 L CB 0.858 42.918 42.059 0.002 0.000 1.174 323 L HN 0.761 nan 8.230 nan 0.000 0.438 324 A N 3.502 126.276 122.820 -0.077 0.000 2.520 324 A HA -0.152 4.168 4.320 -0.000 0.000 0.279 324 A C 0.828 178.447 177.584 0.058 0.000 1.031 324 A CA 0.433 52.443 52.037 -0.045 0.000 0.943 324 A CB -0.953 18.046 19.000 -0.002 0.000 0.899 324 A HN 1.087 nan 8.150 nan 0.000 0.508 325 W N 1.786 123.087 121.300 0.002 0.000 2.285 325 W HA -0.279 4.381 4.660 -0.000 0.000 0.290 325 W C 1.854 178.400 176.519 0.046 0.000 1.217 325 W CA 1.251 58.618 57.345 0.037 0.000 1.207 325 W CB 0.204 29.636 29.460 -0.046 0.000 1.136 325 W HN 0.819 nan 8.180 nan 0.000 0.546 326 A N -1.022 121.973 122.820 0.291 0.000 2.535 326 A HA 0.276 4.596 4.320 -0.000 0.000 0.273 326 A C 0.704 178.338 177.584 0.083 0.000 1.267 326 A CA -0.121 52.007 52.037 0.152 0.000 0.940 326 A CB -0.222 18.836 19.000 0.097 0.000 1.101 326 A HN -0.044 nan 8.150 nan 0.000 0.521 327 S N -0.648 115.102 115.700 0.084 0.000 2.614 327 S HA 0.290 4.760 4.470 -0.000 0.000 0.251 327 S C 1.775 176.379 174.600 0.008 0.000 1.388 327 S CA 0.352 58.571 58.200 0.031 0.000 0.973 327 S CB 0.566 63.778 63.200 0.021 0.000 0.926 327 S HN 0.871 nan 8.310 nan 0.000 0.580 328 A N 0.914 123.729 122.820 -0.007 0.000 1.897 328 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 328 A C 1.949 179.508 177.584 -0.041 0.000 1.181 328 A CA 1.365 53.391 52.037 -0.019 0.000 0.620 328 A CB -0.642 18.349 19.000 -0.015 0.000 0.821 328 A HN 0.787 nan 8.150 nan 0.000 0.443 329 Q N -0.378 119.390 119.800 -0.052 0.000 2.339 329 Q HA 0.379 4.719 4.340 -0.000 0.000 0.205 329 Q C 1.867 177.754 176.000 -0.188 0.000 0.925 329 Q CA 1.025 56.775 55.803 -0.089 0.000 0.898 329 Q CB -0.454 28.244 28.738 -0.066 0.000 1.013 329 Q HN 0.530 nan 8.270 nan 0.000 0.504 330 A N 0.974 123.694 122.820 -0.167 0.000 2.248 330 A HA -0.100 4.220 4.320 -0.000 0.000 0.210 330 A C 1.835 179.297 177.584 -0.204 0.000 1.174 330 A CA 1.032 52.858 52.037 -0.351 0.000 0.750 330 A CB -0.258 18.753 19.000 0.018 0.000 0.780 330 A HN 0.203 nan 8.150 nan 0.000 0.478 331 K N -0.989 119.342 120.400 -0.115 0.000 2.354 331 K HA 0.310 4.630 4.320 -0.000 0.000 0.194 331 K C 1.832 178.358 176.600 -0.123 0.000 1.045 331 K CA 0.733 56.977 56.287 -0.072 0.000 1.026 331 K CB -0.037 32.442 32.500 -0.034 0.000 0.866 331 K HN 0.319 nan 8.250 nan 0.000 0.530 332 A N 1.485 124.218 122.820 -0.145 0.000 1.843 332 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 332 A C 1.970 179.470 177.584 -0.140 0.000 1.202 332 A CA 0.807 52.769 52.037 -0.125 0.000 0.607 332 A CB -0.604 18.342 19.000 -0.089 0.000 0.847 332 A HN 0.218 nan 8.150 nan 0.000 0.445 333 L N -0.624 120.488 121.223 -0.185 0.000 1.970 333 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 333 L C 2.603 179.438 176.870 -0.058 0.000 1.071 333 L CA 1.682 56.451 54.840 -0.119 0.000 0.751 333 L CB -1.024 40.893 42.059 -0.237 0.000 0.889 333 L HN 0.281 nan 8.230 nan 0.000 0.432 334 S N -0.527 115.114 115.700 -0.098 0.000 2.520 334 S HA -0.201 4.269 4.470 -0.000 0.000 0.249 334 S C 1.887 176.295 174.600 -0.321 0.000 0.983 334 S CA 1.244 59.391 58.200 -0.088 0.000 0.958 334 S CB -0.294 62.975 63.200 0.115 0.000 0.750 334 S HN 0.302 nan 8.310 nan 0.000 0.527 335 K N 0.463 120.696 120.400 -0.279 0.000 2.217 335 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 335 K C 1.011 177.311 176.600 -0.499 0.000 1.051 335 K CA 1.198 57.249 56.287 -0.392 0.000 0.952 335 K CB 0.018 32.245 32.500 -0.455 0.000 0.736 335 K HN 0.426 nan 8.250 nan 0.000 0.453 336 H N -0.445 118.552 119.070 -0.122 0.000 2.581 336 H HA 0.200 4.756 4.556 -0.000 0.000 0.275 336 H C -0.184 175.082 175.328 -0.104 0.000 1.126 336 H CA -0.226 55.767 56.048 -0.092 0.000 1.097 336 H CB 0.569 30.299 29.762 -0.054 0.000 1.626 336 H HN 0.253 nan 8.280 nan 0.000 0.565 337 Q N 0.393 120.112 119.800 -0.135 0.000 2.166 337 Q HA 0.176 4.516 4.340 -0.000 0.000 0.226 337 Q C -0.527 175.386 176.000 -0.145 0.000 0.989 337 Q CA -0.494 55.227 55.803 -0.135 0.000 0.966 337 Q CB 1.151 29.742 28.738 -0.245 0.000 1.173 337 Q HN 0.068 nan 8.270 nan 0.000 0.509 338 D N 0.607 121.035 120.400 0.046 0.000 2.930 338 D HA 0.216 4.856 4.640 -0.000 0.000 0.304 338 D C -1.205 175.276 176.300 0.302 0.000 1.298 338 D CA -0.118 53.952 54.000 0.116 0.000 0.949 338 D CB 0.123 40.986 40.800 0.105 0.000 1.013 338 D HN 0.177 nan 8.370 nan 0.000 0.510 339 F N 1.017 120.980 119.950 0.022 0.000 2.529 339 F HA 0.123 4.650 4.527 0.000 0.000 0.365 339 F C 1.401 177.188 175.800 -0.021 0.000 1.102 339 F CA -0.953 57.042 58.000 -0.008 0.000 1.271 339 F CB -0.258 38.711 39.000 -0.052 0.000 1.120 339 F HN 0.075 nan 8.300 nan 0.000 0.579 340 N N 0.964 119.756 118.700 0.153 0.000 2.431 340 N HA -0.024 4.716 4.740 -0.000 0.000 0.265 340 N C 0.134 175.666 175.510 0.037 0.000 1.184 340 N CA -0.111 52.979 53.050 0.067 0.000 0.943 340 N CB 0.400 38.908 38.487 0.035 0.000 1.080 340 N HN 0.507 nan 8.380 nan 0.000 0.477 341 S N 2.779 118.497 115.700 0.030 0.000 3.544 341 S HA 0.214 4.684 4.470 -0.000 0.000 0.227 341 S C 0.567 175.167 174.600 0.001 0.000 1.387 341 S CA 0.047 58.253 58.200 0.010 0.000 1.182 341 S CB -0.342 62.864 63.200 0.009 0.000 1.243 341 S HN 0.730 nan 8.310 nan 0.000 0.467 342 A N 0.437 123.253 122.820 -0.005 0.000 1.704 342 A HA 0.326 4.646 4.320 -0.000 0.000 0.205 342 A C 0.391 177.963 177.584 -0.020 0.000 1.837 342 A CA -0.077 51.956 52.037 -0.007 0.000 1.364 342 A CB 0.204 19.206 19.000 0.004 0.000 1.377 342 A HN 0.391 nan 8.150 nan 0.000 0.390 343 V N 2.454 122.344 119.914 -0.040 0.000 2.415 343 V HA 0.250 4.370 4.120 -0.000 0.000 0.267 343 V C -0.046 175.976 176.094 -0.120 0.000 1.042 343 V CA 0.115 62.369 62.300 -0.078 0.000 1.000 343 V CB 0.668 32.412 31.823 -0.133 0.000 1.015 343 V HN 0.541 nan 8.190 nan 0.000 0.478 344 Q N 5.605 125.353 119.800 -0.087 0.000 2.349 344 Q HA 0.305 4.645 4.340 -0.000 0.000 0.254 344 Q C -0.758 175.145 176.000 -0.163 0.000 0.980 344 Q CA -0.924 54.819 55.803 -0.100 0.000 0.924 344 Q CB 1.048 29.763 28.738 -0.037 0.000 1.209 344 Q HN 0.663 nan 8.270 nan 0.000 0.445 345 L N 5.519 126.549 121.223 -0.321 0.000 2.574 345 L HA 0.083 4.423 4.340 -0.000 0.000 0.281 345 L C -0.699 176.026 176.870 -0.241 0.000 1.212 345 L CA 0.521 54.986 54.840 -0.625 0.000 1.082 345 L CB 0.099 41.633 42.059 -0.875 0.000 1.362 345 L HN 0.433 nan 8.230 nan 0.000 0.451 346 V N 4.729 124.609 119.914 -0.057 0.000 2.455 346 V HA 0.138 4.258 4.120 -0.000 0.000 0.273 346 V C 1.247 177.174 176.094 -0.278 0.000 1.045 346 V CA -0.464 61.798 62.300 -0.063 0.000 0.976 346 V CB 0.646 32.534 31.823 0.109 0.000 0.993 346 V HN 0.800 nan 8.190 nan 0.000 0.475 347 E N 4.363 124.400 120.200 -0.272 0.000 3.858 347 E HA -0.376 3.974 4.350 -0.000 0.000 0.304 347 E C 0.871 177.341 176.600 -0.216 0.000 1.347 347 E CA 2.827 59.036 56.400 -0.319 0.000 1.913 347 E CB -0.523 28.794 29.700 -0.638 0.000 1.712 347 E HN 1.155 nan 8.360 nan 0.000 0.299 348 N N -0.819 117.600 118.700 -0.469 0.000 2.423 348 N HA 0.158 4.898 4.740 -0.000 0.000 0.262 348 N C -0.659 174.699 175.510 -0.253 0.000 1.467 348 N CA -0.242 52.572 53.050 -0.392 0.000 0.847 348 N CB -0.028 38.328 38.487 -0.218 0.000 1.394 348 N HN -0.062 nan 8.380 nan 0.000 0.495 349 F N 1.056 121.013 119.950 0.011 0.000 2.370 349 F HA 0.455 4.982 4.527 0.000 0.000 0.324 349 F C 1.216 177.075 175.800 0.098 0.000 1.116 349 F CA -2.066 55.992 58.000 0.097 0.000 1.123 349 F CB 0.273 39.430 39.000 0.261 0.000 1.238 349 F HN 0.055 nan 8.300 nan 0.000 0.536 350 c N 2.217 121.001 118.600 0.307 0.000 2.662 350 c HA 0.571 5.141 4.570 -0.000 0.000 0.420 350 c C 0.642 174.884 174.090 0.253 0.000 1.314 350 c CA -0.335 56.058 56.329 0.108 0.000 1.963 350 c CB -0.490 42.001 42.510 -0.031 0.000 2.686 350 c HN 0.785 nan 8.230 nan 0.000 0.609 351 R N 1.058 121.650 120.500 0.153 0.000 2.747 351 R HA 0.384 4.724 4.340 -0.000 0.000 0.272 351 R C -0.904 175.256 176.300 -0.233 0.000 1.032 351 R CA -0.530 55.608 56.100 0.062 0.000 0.896 351 R CB 0.791 31.155 30.300 0.107 0.000 1.253 351 R HN 0.628 nan 8.270 nan 0.000 0.461 352 N N 1.180 119.751 118.700 -0.215 0.000 2.765 352 N HA 0.246 4.986 4.740 -0.000 0.000 0.277 352 N C -2.232 173.152 175.510 -0.210 0.000 1.750 352 N CA -1.757 51.201 53.050 -0.153 0.000 0.827 352 N CB 1.170 39.673 38.487 0.027 0.000 1.200 352 N HN 0.256 nan 8.380 nan 0.000 0.494 353 P HA -0.068 nan 4.420 nan 0.000 0.225 353 P C 0.817 177.980 177.300 -0.228 0.000 1.148 353 P CA 0.901 63.674 63.100 -0.546 0.000 0.779 353 P CB 0.821 31.697 31.700 -1.374 0.000 0.780 354 D N -0.747 119.585 120.400 -0.114 0.000 2.096 354 D HA -0.035 4.605 4.640 -0.000 0.000 0.207 354 D C 1.712 178.075 176.300 0.106 0.000 0.976 354 D CA 2.186 56.259 54.000 0.122 0.000 0.875 354 D CB -0.115 40.838 40.800 0.255 0.000 1.009 354 D HN 0.230 nan 8.370 nan 0.000 0.449 355 G N 0.317 109.176 108.800 0.099 0.000 2.935 355 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.213 355 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.213 355 G C -0.075 174.862 174.900 0.063 0.000 0.984 355 G CA 0.021 45.159 45.100 0.064 0.000 0.790 355 G HN 0.235 nan 8.290 nan 0.000 0.538 356 D N 2.265 122.731 120.400 0.110 0.000 5.290 356 D HA -0.058 4.582 4.640 -0.000 0.000 0.213 356 D C 1.850 178.175 176.300 0.042 0.000 1.366 356 D CA 1.135 55.205 54.000 0.118 0.000 0.836 356 D CB 0.164 41.123 40.800 0.265 0.000 1.333 356 D HN 0.762 nan 8.370 nan 0.000 0.758 357 E N 2.424 122.618 120.200 -0.010 0.000 2.169 357 E HA -0.307 4.043 4.350 -0.000 0.000 0.202 357 E C 1.345 177.852 176.600 -0.156 0.000 1.016 357 E CA 0.861 57.220 56.400 -0.069 0.000 0.817 357 E CB -0.003 29.661 29.700 -0.060 0.000 0.736 357 E HN 0.359 nan 8.360 nan 0.000 0.462 358 E N 1.004 121.098 120.200 -0.177 0.000 2.001 358 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 358 E C 1.032 177.373 176.600 -0.432 0.000 1.002 358 E CA 1.624 57.774 56.400 -0.417 0.000 0.819 358 E CB -0.318 28.853 29.700 -0.883 0.000 0.769 358 E HN 0.355 nan 8.360 nan 0.000 0.454 359 G N -1.409 107.296 108.800 -0.160 0.000 2.512 359 G HA2 0.179 4.139 3.960 -0.000 0.000 0.181 359 G HA3 0.179 4.139 3.960 -0.000 0.000 0.181 359 G C -0.834 174.278 174.900 0.353 0.000 1.173 359 G CA -0.286 44.769 45.100 -0.075 0.000 0.988 359 G HN 0.553 nan 8.290 nan 0.000 0.485 360 V N 0.511 120.617 119.914 0.320 0.000 2.834 360 V HA 0.889 5.009 4.120 -0.000 0.000 0.301 360 V C 0.293 176.676 176.094 0.482 0.000 1.066 360 V CA 0.315 62.754 62.300 0.233 0.000 1.052 360 V CB 0.975 32.794 31.823 -0.006 0.000 1.021 360 V HN 1.443 nan 8.190 nan 0.000 0.480 361 W N 2.790 124.189 121.300 0.165 0.000 3.265 361 W HA 0.781 5.441 4.660 -0.000 0.000 0.413 361 W C -0.929 175.557 176.519 -0.056 0.000 1.047 361 W CA -0.413 56.941 57.345 0.014 0.000 1.210 361 W CB 0.486 29.890 29.460 -0.094 0.000 1.476 361 W HN 1.330 nan 8.180 nan 0.000 0.624 362 c N -1.251 117.423 118.600 0.123 0.000 3.045 362 c HA 0.514 5.084 4.570 -0.000 0.000 0.338 362 c C -0.847 173.146 174.090 -0.162 0.000 1.267 362 c CA -1.147 54.859 56.329 -0.538 0.000 1.177 362 c CB 0.013 42.143 42.510 -0.633 0.000 1.380 362 c HN 0.717 nan 8.230 nan 0.000 0.469 363 Y N 0.194 120.459 120.300 -0.060 0.000 2.258 363 Y HA 0.527 5.077 4.550 -0.000 0.000 0.345 363 Y C 1.327 177.238 175.900 0.020 0.000 1.303 363 Y CA 0.423 58.613 58.100 0.149 0.000 1.537 363 Y CB 0.526 39.067 38.460 0.135 0.000 1.383 363 Y HN 0.552 nan 8.280 nan 0.000 0.606 364 V N -0.920 119.116 119.914 0.203 0.000 3.400 364 V HA 0.518 4.638 4.120 -0.000 0.000 0.281 364 V C -0.021 176.120 176.094 0.077 0.000 1.617 364 V CA 0.760 63.104 62.300 0.073 0.000 1.044 364 V CB 0.295 32.127 31.823 0.016 0.000 0.858 364 V HN 0.916 nan 8.190 nan 0.000 0.425 365 A N -1.083 121.817 122.820 0.133 0.000 2.526 365 A HA 0.672 4.992 4.320 -0.000 0.000 0.306 365 A C 0.789 178.442 177.584 0.116 0.000 1.088 365 A CA 0.364 52.462 52.037 0.102 0.000 0.600 365 A CB -0.014 19.031 19.000 0.075 0.000 1.423 365 A HN 0.234 nan 8.150 nan 0.000 0.582 366 G N -0.145 108.694 108.800 0.065 0.000 2.473 366 G HA2 0.220 4.180 3.960 -0.000 0.000 0.212 366 G HA3 0.220 4.180 3.960 -0.000 0.000 0.212 366 G C 0.533 175.462 174.900 0.049 0.000 1.211 366 G CA 0.658 45.777 45.100 0.032 0.000 0.813 366 G HN 0.753 nan 8.290 nan 0.000 0.541 367 K N 1.449 121.882 120.400 0.056 0.000 2.276 367 K HA 0.242 4.562 4.320 -0.000 0.000 0.259 367 K C -2.515 174.140 176.600 0.091 0.000 1.001 367 K CA -1.545 54.777 56.287 0.058 0.000 0.927 367 K CB 0.425 32.952 32.500 0.045 0.000 0.969 367 K HN 0.059 nan 8.250 nan 0.000 0.490 368 P HA -0.031 nan 4.420 nan 0.000 0.267 368 P C 0.462 177.831 177.300 0.114 0.000 1.205 368 P CA 0.578 63.742 63.100 0.107 0.000 0.765 368 P CB 0.441 32.185 31.700 0.073 0.000 0.828 369 G N 2.464 111.371 108.800 0.178 0.000 2.159 369 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.227 369 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.227 369 G C 0.042 175.025 174.900 0.137 0.000 0.986 369 G CA -0.371 44.845 45.100 0.194 0.000 0.651 369 G HN 0.506 nan 8.290 nan 0.000 0.523 370 D N 0.416 120.928 120.400 0.187 0.000 3.134 370 D HA 0.463 5.103 4.640 -0.000 0.000 0.248 370 D C 0.131 176.574 176.300 0.238 0.000 1.273 370 D CA 0.124 54.211 54.000 0.144 0.000 0.904 370 D CB -0.374 40.510 40.800 0.140 0.000 1.089 370 D HN 0.506 nan 8.370 nan 0.000 0.478 371 F N -1.092 118.849 119.950 -0.015 0.000 2.599 371 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 371 F C -0.543 175.143 175.800 -0.189 0.000 1.076 371 F CA -0.830 57.116 58.000 -0.090 0.000 0.937 371 F CB 1.718 40.583 39.000 -0.225 0.000 1.282 371 F HN -0.080 nan 8.300 nan 0.000 0.460 372 G N 1.523 110.031 108.800 -0.487 0.000 2.698 372 G HA2 0.479 4.439 3.960 -0.000 0.000 0.293 372 G HA3 0.479 4.439 3.960 -0.000 0.000 0.293 372 G C -2.458 172.229 174.900 -0.356 0.000 1.437 372 G CA -0.845 43.824 45.100 -0.718 0.000 0.852 372 G HN 0.670 nan 8.290 nan 0.000 0.499 373 Y N -0.567 119.687 120.300 -0.078 0.000 2.301 373 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 373 Y C 1.115 177.045 175.900 0.051 0.000 1.242 373 Y CA -0.336 57.822 58.100 0.096 0.000 1.323 373 Y CB 1.015 39.519 38.460 0.072 0.000 1.266 373 Y HN 0.495 nan 8.280 nan 0.000 0.527 374 c N 1.418 120.176 118.600 0.264 0.000 2.365 374 c HA 0.245 4.815 4.570 -0.000 0.000 0.349 374 c C 0.042 174.205 174.090 0.123 0.000 1.191 374 c CA -0.979 55.421 56.329 0.119 0.000 2.114 374 c CB 0.966 43.494 42.510 0.031 0.000 2.367 374 c HN 0.653 nan 8.230 nan 0.000 0.530 375 D N 2.146 122.576 120.400 0.051 0.000 2.522 375 D HA 0.479 5.119 4.640 -0.000 0.000 0.218 375 D C -0.216 176.028 176.300 -0.094 0.000 1.149 375 D CA 0.190 54.200 54.000 0.016 0.000 0.981 375 D CB 0.038 40.853 40.800 0.026 0.000 1.041 375 D HN 0.263 nan 8.370 nan 0.000 0.518 376 L N 1.442 122.519 121.223 -0.244 0.000 2.492 376 L HA 0.434 4.774 4.340 -0.000 0.000 0.263 376 L C 0.586 177.068 176.870 -0.646 0.000 1.062 376 L CA -0.628 53.926 54.840 -0.475 0.000 0.817 376 L CB 0.895 42.551 42.059 -0.672 0.000 1.441 376 L HN 0.095 nan 8.230 nan 0.000 0.493 377 N N -0.983 117.361 118.700 -0.594 0.000 2.442 377 N HA 0.408 5.148 4.740 -0.000 0.000 0.274 377 N C -1.628 173.624 175.510 -0.430 0.000 1.002 377 N CA -0.484 52.326 53.050 -0.400 0.000 0.910 377 N CB 1.177 39.569 38.487 -0.158 0.000 1.244 377 N HN 0.305 nan 8.380 nan 0.000 0.492 378 Y N 0.485 120.789 120.300 0.007 0.000 2.480 378 Y HA 0.488 5.038 4.550 -0.000 0.000 0.323 378 Y C 0.755 176.661 175.900 0.010 0.000 1.267 378 Y CA -0.796 57.310 58.100 0.011 0.000 1.336 378 Y CB 0.678 39.139 38.460 0.002 0.000 1.361 378 Y HN 0.323 nan 8.280 nan 0.000 0.518 379 c N 0.000 118.699 118.600 0.166 0.000 2.653 379 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 379 c CA 0.000 56.383 56.329 0.090 0.000 1.963 379 c CB 0.000 42.544 42.510 0.057 0.000 2.134 379 c HN 0.000 nan 8.230 nan 0.000 0.568