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 1jjh_1_C DATA FIRST_RESID 326 DATA SEQUENCE SCFALISGTA NQVKCYRFRV KKNHRHRYEN CTTTWFXXXX XXXXXXXXAQ DATA SEQUENCE ILITFGSPSQ RQDFLKHVPL PPGMNISGFT ASLDF 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 326 S HA 0.000 nan 4.470 nan 0.000 0.327 326 S C 0.000 174.469 174.600 -0.219 0.000 1.055 326 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 326 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 327 C N 1.013 120.045 119.300 -0.446 0.000 2.561 327 C HA 1.023 5.485 4.460 0.004 0.000 0.319 327 C C -1.035 173.621 174.990 -0.557 0.000 1.198 327 C CA -0.774 58.070 59.018 -0.290 0.000 1.665 327 C CB -0.304 27.380 27.740 -0.094 0.000 2.258 327 C HN 0.662 nan 8.230 nan 0.000 0.493 328 F N 0.714 120.806 119.950 0.238 0.000 2.675 328 F HA 0.859 5.388 4.527 0.003 0.000 0.324 328 F C 0.358 176.340 175.800 0.304 0.000 1.106 328 F CA -0.571 57.609 58.000 0.301 0.000 0.970 328 F CB 1.613 40.724 39.000 0.185 0.000 1.385 328 F HN 1.011 nan 8.300 nan 0.000 0.489 329 A N 1.144 124.272 122.820 0.514 0.000 2.414 329 A HA 0.808 5.130 4.320 0.004 0.000 0.306 329 A C -2.156 175.597 177.584 0.281 0.000 1.054 329 A CA -0.630 51.600 52.037 0.322 0.000 0.724 329 A CB 1.625 20.754 19.000 0.214 0.000 1.267 329 A HN 0.719 nan 8.150 nan 0.000 0.418 330 L N 2.783 124.164 121.223 0.264 0.000 2.298 330 L HA 0.698 5.040 4.340 0.004 0.000 0.284 330 L C -1.349 175.542 176.870 0.035 0.000 1.013 330 L CA -0.242 54.711 54.840 0.187 0.000 0.824 330 L CB 0.946 43.208 42.059 0.338 0.000 1.221 330 L HN 0.579 nan 8.230 nan 0.000 0.418 331 I N 3.972 124.494 120.570 -0.080 0.000 2.460 331 I HA 0.679 4.851 4.170 0.004 0.000 0.298 331 I C 0.017 175.969 176.117 -0.274 0.000 0.989 331 I CA 0.244 61.422 61.300 -0.203 0.000 1.173 331 I CB 1.985 39.795 38.000 -0.317 0.000 1.338 331 I HN 0.720 nan 8.210 nan 0.000 0.456 332 S N 2.735 118.278 115.700 -0.261 0.000 2.618 332 S HA 1.021 5.493 4.470 0.004 0.000 0.277 332 S C -0.439 174.034 174.600 -0.210 0.000 1.138 332 S CA -0.220 57.825 58.200 -0.259 0.000 0.844 332 S CB 2.154 65.230 63.200 -0.207 0.000 1.127 332 S HN 1.174 nan 8.310 nan 0.000 0.474 333 G N 0.634 109.324 108.800 -0.182 0.000 2.360 333 G HA2 0.471 4.434 3.960 0.004 0.000 0.276 333 G HA3 0.471 4.434 3.960 0.004 0.000 0.276 333 G C -0.366 174.481 174.900 -0.089 0.000 1.256 333 G CA 0.026 45.056 45.100 -0.117 0.000 0.890 333 G HN 1.533 nan 8.290 nan 0.000 0.486 334 T N -1.049 113.479 114.554 -0.043 0.000 2.788 334 T HA 0.557 4.909 4.350 0.004 0.000 0.287 334 T C 1.891 176.589 174.700 -0.004 0.000 1.007 334 T CA 1.070 63.170 62.100 -0.000 0.000 1.005 334 T CB 1.260 70.139 68.868 0.017 0.000 1.012 334 T HN 1.877 nan 8.240 nan 0.000 0.530 335 A N 1.131 123.992 122.820 0.069 0.000 1.908 335 A HA -0.150 4.172 4.320 0.004 0.000 0.218 335 A C 2.326 179.936 177.584 0.045 0.000 1.181 335 A CA 1.963 54.056 52.037 0.093 0.000 0.627 335 A CB -1.373 17.769 19.000 0.236 0.000 0.818 335 A HN 0.958 nan 8.150 nan 0.000 0.445 336 N N -1.005 117.721 118.700 0.043 0.000 2.216 336 N HA -0.144 4.598 4.740 0.004 0.000 0.183 336 N C 2.049 177.581 175.510 0.036 0.000 1.017 336 N CA 1.078 54.148 53.050 0.033 0.000 0.861 336 N CB -0.135 38.368 38.487 0.027 0.000 0.986 336 N HN 0.615 nan 8.380 nan 0.000 0.428 337 Q N 0.390 120.206 119.800 0.025 0.000 2.050 337 Q HA -0.106 4.236 4.340 0.004 0.000 0.202 337 Q C 2.187 178.221 176.000 0.056 0.000 0.980 337 Q CA 1.150 56.974 55.803 0.036 0.000 0.840 337 Q CB 0.008 28.745 28.738 -0.002 0.000 0.898 337 Q HN 0.219 nan 8.270 nan 0.000 0.424 338 V N 1.440 121.351 119.914 -0.006 0.000 2.358 338 V HA -0.232 3.890 4.120 0.004 0.000 0.246 338 V C 2.362 178.501 176.094 0.075 0.000 1.047 338 V CA 1.516 63.804 62.300 -0.020 0.000 1.035 338 V CB -0.536 31.194 31.823 -0.154 0.000 0.658 338 V HN 0.286 nan 8.190 nan 0.000 0.452 339 K N -0.029 120.403 120.400 0.054 0.000 2.026 339 K HA -0.191 4.131 4.320 0.004 0.000 0.208 339 K C 2.120 178.805 176.600 0.142 0.000 1.048 339 K CA 2.292 58.628 56.287 0.081 0.000 0.929 339 K CB -0.732 31.798 32.500 0.049 0.000 0.713 339 K HN 0.547 nan 8.250 nan 0.000 0.439 340 C N 0.149 119.530 119.300 0.136 0.000 2.446 340 C HA -0.045 4.417 4.460 0.004 0.000 0.279 340 C C 2.553 177.690 174.990 0.244 0.000 1.366 340 C CA 0.256 59.383 59.018 0.181 0.000 1.763 340 C CB -1.161 26.648 27.740 0.115 0.000 1.929 340 C HN 0.543 nan 8.230 nan 0.000 0.509 341 Y N 2.221 122.575 120.300 0.090 0.000 2.200 341 Y HA -0.152 4.400 4.550 0.003 0.000 0.290 341 Y C 2.766 178.720 175.900 0.091 0.000 1.137 341 Y CA 1.906 60.051 58.100 0.076 0.000 1.163 341 Y CB -0.483 37.997 38.460 0.035 0.000 0.988 341 Y HN 0.178 nan 8.280 nan 0.000 0.518 342 R N -0.523 120.123 120.500 0.244 0.000 2.115 342 R HA -0.186 4.156 4.340 0.004 0.000 0.230 342 R C 2.199 178.559 176.300 0.099 0.000 1.111 342 R CA 1.518 57.696 56.100 0.129 0.000 0.976 342 R CB -0.752 29.640 30.300 0.153 0.000 0.870 342 R HN 0.496 nan 8.270 nan 0.000 0.445 343 F N 1.362 121.325 119.950 0.020 0.000 2.113 343 F HA -0.136 4.393 4.527 0.004 0.000 0.297 343 F C 2.106 177.906 175.800 0.000 0.000 1.103 343 F CA 1.268 59.279 58.000 0.019 0.000 1.248 343 F CB 0.075 39.090 39.000 0.025 0.000 0.999 343 F HN -0.075 nan 8.300 nan 0.000 0.475 344 R N 0.187 120.668 120.500 -0.032 0.000 2.115 344 R HA -0.024 4.318 4.340 0.004 0.000 0.226 344 R C 2.205 178.428 176.300 -0.128 0.000 1.100 344 R CA 1.148 57.171 56.100 -0.129 0.000 0.980 344 R CB -1.210 29.084 30.300 -0.011 0.000 0.875 344 R HN 0.300 nan 8.270 nan 0.000 0.445 345 V N 1.322 121.144 119.914 -0.154 0.000 2.453 345 V HA -0.153 3.969 4.120 0.004 0.000 0.247 345 V C 2.492 178.652 176.094 0.110 0.000 1.048 345 V CA 1.447 63.722 62.300 -0.042 0.000 1.049 345 V CB -0.423 31.265 31.823 -0.225 0.000 0.672 345 V HN 0.271 nan 8.190 nan 0.000 0.457 346 K N -0.079 120.339 120.400 0.031 0.000 2.148 346 K HA -0.171 4.151 4.320 0.004 0.000 0.204 346 K C 2.009 178.553 176.600 -0.094 0.000 1.050 346 K CA 1.079 57.401 56.287 0.058 0.000 0.942 346 K CB 0.104 32.612 32.500 0.013 0.000 0.724 346 K HN 0.253 nan 8.250 nan 0.000 0.446 347 K N -0.153 120.115 120.400 -0.220 0.000 2.334 347 K HA 0.068 4.390 4.320 0.004 0.000 0.195 347 K C 1.158 177.639 176.600 -0.198 0.000 1.045 347 K CA 0.799 56.938 56.287 -0.247 0.000 1.004 347 K CB 0.128 32.389 32.500 -0.398 0.000 0.837 347 K HN 0.297 nan 8.250 nan 0.000 0.510 348 N N -0.396 118.184 118.700 -0.202 0.000 2.407 348 N HA 0.024 4.766 4.740 0.004 0.000 0.182 348 N C 0.478 175.683 175.510 -0.508 0.000 1.079 348 N CA 0.192 53.044 53.050 -0.329 0.000 0.882 348 N CB 0.452 38.719 38.487 -0.367 0.000 1.106 348 N HN 0.155 nan 8.380 nan 0.000 0.461 349 H N -0.301 118.747 119.070 -0.036 0.000 2.575 349 H HA 0.239 4.797 4.556 0.003 0.000 0.256 349 H C 0.920 176.288 175.328 0.066 0.000 1.162 349 H CA -0.100 55.962 56.048 0.024 0.000 0.969 349 H CB 0.899 30.654 29.762 -0.012 0.000 1.796 349 H HN 0.039 nan 8.280 nan 0.000 0.607 350 R N 1.401 121.881 120.500 -0.033 0.000 2.134 350 R HA -0.201 4.142 4.340 0.004 0.000 0.248 350 R C 0.758 176.712 176.300 -0.576 0.000 1.143 350 R CA 1.901 57.787 56.100 -0.357 0.000 0.957 350 R CB -0.617 29.379 30.300 -0.507 0.000 0.867 350 R HN 0.409 nan 8.270 nan 0.000 0.441 351 H N -1.042 117.963 119.070 -0.108 0.000 2.547 351 H HA 0.269 4.827 4.556 0.003 0.000 0.274 351 H C 0.868 176.216 175.328 0.032 0.000 1.024 351 H CA 0.282 56.280 56.048 -0.083 0.000 1.155 351 H CB 0.198 29.927 29.762 -0.055 0.000 1.344 351 H HN 0.154 nan 8.280 nan 0.000 0.598 352 R N 0.556 121.194 120.500 0.230 0.000 2.359 352 R HA 0.121 4.463 4.340 0.004 0.000 0.231 352 R C -0.807 175.870 176.300 0.629 0.000 0.913 352 R CA -0.068 56.296 56.100 0.439 0.000 1.075 352 R CB 0.377 30.988 30.300 0.518 0.000 1.087 352 R HN 0.366 nan 8.270 nan 0.000 0.515 353 Y N -4.022 116.410 120.300 0.221 0.000 2.641 353 Y HA 0.247 4.798 4.550 0.003 0.000 0.333 353 Y C 0.344 176.160 175.900 -0.140 0.000 1.174 353 Y CA -1.285 56.774 58.100 -0.067 0.000 1.057 353 Y CB 0.922 39.189 38.460 -0.321 0.000 1.322 353 Y HN -0.235 nan 8.280 nan 0.000 0.457 354 E N 1.769 121.902 120.200 -0.112 0.000 2.014 354 E HA 0.098 4.450 4.350 0.004 0.000 0.190 354 E C -0.594 175.993 176.600 -0.021 0.000 0.980 354 E CA 0.939 57.278 56.400 -0.101 0.000 0.807 354 E CB 0.127 29.784 29.700 -0.071 0.000 0.770 354 E HN 0.849 nan 8.360 nan 0.000 0.451 355 N N -1.704 117.072 118.700 0.126 0.000 2.525 355 N HA 0.346 5.088 4.740 0.004 0.000 0.270 355 N C -1.998 173.601 175.510 0.148 0.000 1.321 355 N CA -0.777 52.384 53.050 0.185 0.000 0.797 355 N CB 2.483 41.019 38.487 0.081 0.000 1.529 355 N HN 0.095 nan 8.380 nan 0.000 0.491 356 C N 1.157 120.538 119.300 0.135 0.000 2.698 356 C HA 0.707 5.169 4.460 0.004 0.000 0.309 356 C C -0.027 175.001 174.990 0.062 0.000 1.186 356 C CA -0.243 58.778 59.018 0.005 0.000 1.474 356 C CB 0.519 28.204 27.740 -0.092 0.000 2.020 356 C HN 0.831 nan 8.230 nan 0.000 0.474 357 T N 1.897 116.495 114.554 0.075 0.000 2.881 357 T HA 0.648 5.000 4.350 0.004 0.000 0.278 357 T C 0.527 175.297 174.700 0.117 0.000 0.982 357 T CA 0.129 62.303 62.100 0.123 0.000 0.989 357 T CB 1.055 70.055 68.868 0.221 0.000 1.058 357 T HN 0.969 nan 8.240 nan 0.000 0.529 358 T N -0.435 114.203 114.554 0.139 0.000 2.729 358 T HA 0.350 4.702 4.350 0.004 0.000 0.298 358 T C 0.323 175.088 174.700 0.108 0.000 1.013 358 T CA -0.727 61.442 62.100 0.115 0.000 0.957 358 T CB -0.282 68.657 68.868 0.118 0.000 1.130 358 T HN 0.691 nan 8.240 nan 0.000 0.526 359 T N 2.451 117.033 114.554 0.047 0.000 2.832 359 T HA 0.415 4.767 4.350 0.004 0.000 0.296 359 T C -0.313 174.385 174.700 -0.003 0.000 0.968 359 T CA -0.519 61.519 62.100 -0.104 0.000 1.107 359 T CB -0.138 68.662 68.868 -0.112 0.000 0.916 359 T HN 0.671 nan 8.240 nan 0.000 0.517 360 W N 2.459 123.614 121.300 -0.241 0.000 2.992 360 W HA 0.748 5.410 4.660 0.003 0.000 0.342 360 W C -2.021 174.230 176.519 -0.448 0.000 1.176 360 W CA -1.511 55.741 57.345 -0.154 0.000 1.118 360 W CB 0.623 30.051 29.460 -0.054 0.000 1.457 360 W HN 0.437 nan 8.180 nan 0.000 0.573 375 Q N 0.873 120.056 119.800 -1.030 0.000 2.482 375 Q HA 0.767 5.109 4.340 0.004 0.000 0.286 375 Q C -0.933 174.378 176.000 -1.147 0.000 1.007 375 Q CA -0.800 54.388 55.803 -1.026 0.000 0.801 375 Q CB 2.970 30.966 28.738 -1.236 0.000 1.455 375 Q HN 1.052 nan 8.270 nan 0.000 0.398 376 I N -1.642 118.540 120.570 -0.648 0.000 2.828 376 I HA 0.711 4.884 4.170 0.004 0.000 0.302 376 I C -1.500 174.577 176.117 -0.067 0.000 1.101 376 I CA -1.368 59.740 61.300 -0.319 0.000 1.031 376 I CB 1.683 39.603 38.000 -0.134 0.000 1.231 376 I HN 0.421 nan 8.210 nan 0.000 0.427 377 L N 5.359 126.675 121.223 0.155 0.000 2.322 377 L HA 0.672 5.014 4.340 0.004 0.000 0.281 377 L C -0.949 175.969 176.870 0.080 0.000 1.014 377 L CA -0.356 54.592 54.840 0.181 0.000 0.815 377 L CB 1.456 43.663 42.059 0.247 0.000 1.247 377 L HN 0.550 nan 8.230 nan 0.000 0.421 378 I N 3.477 124.076 120.570 0.048 0.000 2.465 378 I HA 0.452 4.624 4.170 0.004 0.000 0.291 378 I C -0.128 175.914 176.117 -0.125 0.000 1.014 378 I CA -0.599 60.596 61.300 -0.175 0.000 1.093 378 I CB 2.179 39.922 38.000 -0.428 0.000 1.267 378 I HN 0.669 nan 8.210 nan 0.000 0.431 379 T N 1.917 116.318 114.554 -0.255 0.000 2.925 379 T HA 0.745 5.097 4.350 0.004 0.000 0.285 379 T C -0.779 173.534 174.700 -0.645 0.000 1.021 379 T CA -0.515 61.454 62.100 -0.218 0.000 1.042 379 T CB 1.477 70.358 68.868 0.021 0.000 1.037 379 T HN 0.219 nan 8.240 nan 0.000 0.481 380 F N -0.413 119.431 119.950 -0.177 0.000 2.576 380 F HA 0.631 5.160 4.527 0.003 0.000 0.313 380 F C 1.435 177.169 175.800 -0.109 0.000 1.078 380 F CA -1.174 56.769 58.000 -0.096 0.000 0.921 380 F CB 1.789 40.731 39.000 -0.098 0.000 1.232 380 F HN 0.781 nan 8.300 nan 0.000 0.459 381 G N 0.363 109.237 108.800 0.123 0.000 2.470 381 G HA2 0.213 4.175 3.960 0.004 0.000 0.220 381 G HA3 0.213 4.175 3.960 0.004 0.000 0.220 381 G C 0.014 174.942 174.900 0.047 0.000 1.121 381 G CA 1.016 46.149 45.100 0.056 0.000 0.766 381 G HN 0.719 nan 8.290 nan 0.000 0.553 382 S N -2.290 113.457 115.700 0.078 0.000 2.611 382 S HA 0.447 4.920 4.470 0.004 0.000 0.270 382 S C -2.547 172.054 174.600 0.002 0.000 1.131 382 S CA -0.516 57.700 58.200 0.027 0.000 0.826 382 S CB 1.753 64.969 63.200 0.026 0.000 1.095 382 S HN -0.105 nan 8.310 nan 0.000 0.461 383 P HA -0.027 nan 4.420 nan 0.000 0.226 383 P C 1.392 178.646 177.300 -0.076 0.000 1.153 383 P CA 1.309 64.361 63.100 -0.080 0.000 0.777 383 P CB 0.066 31.733 31.700 -0.055 0.000 0.794 384 S N -0.274 115.410 115.700 -0.026 0.000 2.357 384 S HA -0.180 4.292 4.470 0.004 0.000 0.221 384 S C 2.299 176.909 174.600 0.017 0.000 1.031 384 S CA 1.027 59.225 58.200 -0.004 0.000 0.982 384 S CB -0.823 62.387 63.200 0.017 0.000 0.853 384 S HN 0.114 nan 8.310 nan 0.000 0.458 385 Q N 0.555 120.387 119.800 0.053 0.000 2.084 385 Q HA -0.163 4.179 4.340 0.004 0.000 0.202 385 Q C 2.410 178.449 176.000 0.066 0.000 0.978 385 Q CA 1.398 57.288 55.803 0.145 0.000 0.844 385 Q CB -0.203 28.687 28.738 0.253 0.000 0.898 385 Q HN 0.551 nan 8.270 nan 0.000 0.426 386 R N -0.290 120.051 120.500 -0.264 0.000 2.080 386 R HA -0.187 4.155 4.340 0.004 0.000 0.236 386 R C 2.393 178.508 176.300 -0.309 0.000 1.137 386 R CA 1.774 57.367 56.100 -0.846 0.000 0.943 386 R CB -0.044 29.691 30.300 -0.942 0.000 0.846 386 R HN 0.320 nan 8.270 nan 0.000 0.431 387 Q N 0.657 120.362 119.800 -0.158 0.000 2.077 387 Q HA -0.208 4.135 4.340 0.004 0.000 0.206 387 Q C 1.779 177.783 176.000 0.008 0.000 0.989 387 Q CA 1.785 57.547 55.803 -0.067 0.000 0.853 387 Q CB -0.460 28.249 28.738 -0.048 0.000 0.907 387 Q HN 0.443 nan 8.270 nan 0.000 0.418 388 D N -0.306 120.140 120.400 0.076 0.000 2.144 388 D HA -0.128 4.514 4.640 0.004 0.000 0.199 388 D C 1.667 178.122 176.300 0.259 0.000 0.984 388 D CA 0.587 54.697 54.000 0.185 0.000 0.834 388 D CB -0.355 40.586 40.800 0.234 0.000 0.955 388 D HN 0.201 nan 8.370 nan 0.000 0.465 389 F N 1.017 121.026 119.950 0.098 0.000 2.084 389 F HA -0.169 4.360 4.527 0.004 0.000 0.296 389 F C 2.147 177.974 175.800 0.045 0.000 1.111 389 F CA 0.833 58.921 58.000 0.147 0.000 1.224 389 F CB -0.253 38.911 39.000 0.274 0.000 0.991 389 F HN -0.078 nan 8.300 nan 0.000 0.471 390 L N 1.022 122.453 121.223 0.346 0.000 2.127 390 L HA -0.195 4.147 4.340 0.004 0.000 0.211 390 L C 2.047 178.913 176.870 -0.007 0.000 1.089 390 L CA 1.830 56.781 54.840 0.185 0.000 0.757 390 L CB -0.724 41.380 42.059 0.075 0.000 0.899 390 L HN 0.092 nan 8.230 nan 0.000 0.434 391 K N -1.618 118.731 120.400 -0.085 0.000 2.067 391 K HA -0.036 4.287 4.320 0.004 0.000 0.203 391 K C 2.068 178.485 176.600 -0.306 0.000 1.048 391 K CA 1.152 57.303 56.287 -0.226 0.000 0.954 391 K CB -0.295 32.004 32.500 -0.334 0.000 0.737 391 K HN 0.482 nan 8.250 nan 0.000 0.444 392 H N 0.511 119.533 119.070 -0.080 0.000 2.384 392 H HA 0.053 4.611 4.556 0.003 0.000 0.300 392 H C 0.685 175.870 175.328 -0.237 0.000 1.057 392 H CA 0.420 56.407 56.048 -0.102 0.000 1.370 392 H CB -0.042 29.698 29.762 -0.037 0.000 1.417 392 H HN -0.129 nan 8.280 nan 0.000 0.527 393 V N 4.184 123.864 119.914 -0.390 0.000 2.655 393 V HA 0.060 4.182 4.120 0.004 0.000 0.300 393 V C -1.817 174.107 176.094 -0.282 0.000 1.044 393 V CA -1.094 60.800 62.300 -0.676 0.000 1.095 393 V CB 0.775 31.884 31.823 -1.189 0.000 0.952 393 V HN 0.165 nan 8.190 nan 0.000 0.485 394 P HA 0.478 nan 4.420 nan 0.000 0.282 394 P C -1.041 176.321 177.300 0.102 0.000 1.249 394 P CA -0.583 62.506 63.100 -0.019 0.000 0.806 394 P CB 0.896 32.601 31.700 0.009 0.000 0.984 395 L N 4.557 125.839 121.223 0.097 0.000 2.343 395 L HA 0.534 4.876 4.340 0.004 0.000 0.278 395 L C -2.490 174.421 176.870 0.068 0.000 0.996 395 L CA -2.222 52.689 54.840 0.118 0.000 0.831 395 L CB 1.011 43.097 42.059 0.045 0.000 1.232 395 L HN 0.258 nan 8.230 nan 0.000 0.413 396 P HA 0.227 nan 4.420 nan 0.000 0.269 396 P C -2.588 174.721 177.300 0.016 0.000 1.217 396 P CA -0.762 62.370 63.100 0.053 0.000 0.783 396 P CB -0.223 31.520 31.700 0.071 0.000 0.898 397 P HA 0.122 nan 4.420 nan 0.000 0.268 397 P C 0.953 178.249 177.300 -0.007 0.000 1.204 397 P CA 1.050 64.151 63.100 0.001 0.000 0.768 397 P CB 0.279 31.982 31.700 0.006 0.000 0.842 398 G N 1.517 110.308 108.800 -0.016 0.000 2.268 398 G HA2 -0.265 3.697 3.960 0.004 0.000 0.240 398 G HA3 -0.265 3.697 3.960 0.004 0.000 0.240 398 G C 0.318 175.194 174.900 -0.040 0.000 1.010 398 G CA -0.080 45.007 45.100 -0.022 0.000 0.618 398 G HN 0.442 nan 8.290 nan 0.000 0.516 399 M N -0.050 119.518 119.600 -0.054 0.000 2.245 399 M HA 0.507 4.989 4.480 0.004 0.000 0.292 399 M C 0.382 176.623 176.300 -0.100 0.000 1.176 399 M CA -0.363 54.879 55.300 -0.098 0.000 1.035 399 M CB 0.928 33.445 32.600 -0.138 0.000 1.440 399 M HN 0.213 nan 8.290 nan 0.000 0.494 400 N N 0.326 118.944 118.700 -0.137 0.000 2.610 400 N HA 0.661 5.403 4.740 0.004 0.000 0.264 400 N C -2.070 173.368 175.510 -0.121 0.000 1.348 400 N CA -0.488 52.499 53.050 -0.105 0.000 0.819 400 N CB 2.744 41.185 38.487 -0.077 0.000 1.521 400 N HN 0.711 nan 8.380 nan 0.000 0.497 401 I N 0.705 121.231 120.570 -0.072 0.000 2.692 401 I HA 0.473 4.646 4.170 0.004 0.000 0.293 401 I C -1.270 174.823 176.117 -0.039 0.000 1.200 401 I CA -0.267 61.009 61.300 -0.041 0.000 1.036 401 I CB 1.668 39.673 38.000 0.008 0.000 1.258 401 I HN 0.658 nan 8.210 nan 0.000 0.421 402 S N 4.411 120.092 115.700 -0.032 0.000 2.546 402 S HA 0.845 5.317 4.470 0.004 0.000 0.274 402 S C -0.459 174.039 174.600 -0.170 0.000 1.121 402 S CA -0.676 57.439 58.200 -0.142 0.000 0.887 402 S CB 1.718 64.796 63.200 -0.204 0.000 1.094 402 S HN 0.882 nan 8.310 nan 0.000 0.474 403 G N 0.517 109.141 108.800 -0.294 0.000 2.412 403 G HA2 0.728 4.691 3.960 0.004 0.000 0.318 403 G HA3 0.728 4.691 3.960 0.004 0.000 0.318 403 G C -1.462 173.201 174.900 -0.395 0.000 1.146 403 G CA -0.691 44.288 45.100 -0.201 0.000 0.882 403 G HN 0.492 nan 8.290 nan 0.000 0.501 404 F N -1.062 118.945 119.950 0.096 0.000 2.654 404 F HA 0.516 5.045 4.527 0.003 0.000 0.308 404 F C 0.084 175.992 175.800 0.181 0.000 1.108 404 F CA -0.631 57.446 58.000 0.128 0.000 0.957 404 F CB 2.773 41.865 39.000 0.153 0.000 1.309 404 F HN 0.378 nan 8.300 nan 0.000 0.446 405 T N 1.870 116.648 114.554 0.373 0.000 2.812 405 T HA 0.775 5.127 4.350 0.004 0.000 0.282 405 T C -0.934 173.937 174.700 0.284 0.000 0.990 405 T CA -0.638 61.625 62.100 0.272 0.000 0.960 405 T CB 1.475 70.428 68.868 0.142 0.000 0.948 405 T HN 0.733 nan 8.240 nan 0.000 0.438 406 A N 2.717 125.751 122.820 0.357 0.000 2.331 406 A HA 0.812 5.134 4.320 0.004 0.000 0.320 406 A C 0.076 177.760 177.584 0.166 0.000 1.138 406 A CA -0.824 51.354 52.037 0.235 0.000 0.790 406 A CB 0.894 20.007 19.000 0.190 0.000 1.206 406 A HN 0.831 nan 8.150 nan 0.000 0.470 407 S N 2.006 117.749 115.700 0.073 0.000 2.482 407 S HA 0.627 5.099 4.470 0.004 0.000 0.303 407 S C -0.578 174.016 174.600 -0.010 0.000 1.091 407 S CA -0.674 57.551 58.200 0.042 0.000 1.057 407 S CB 1.226 64.448 63.200 0.036 0.000 1.031 407 S HN 0.877 nan 8.310 nan 0.000 0.485 408 L N 2.564 123.778 121.223 -0.015 0.000 2.410 408 L HA 0.353 4.695 4.340 0.004 0.000 0.273 408 L C 0.272 177.102 176.870 -0.067 0.000 1.152 408 L CA 0.712 55.511 54.840 -0.068 0.000 0.855 408 L CB 0.246 42.282 42.059 -0.039 0.000 1.129 408 L HN 0.801 nan 8.230 nan 0.000 0.463 409 D N 3.820 124.130 120.400 -0.150 0.000 2.490 409 D HA 0.156 4.798 4.640 0.004 0.000 0.244 409 D C -0.174 176.175 176.300 0.082 0.000 0.979 409 D CA 1.136 55.109 54.000 -0.044 0.000 0.924 409 D CB 0.280 41.053 40.800 -0.044 0.000 1.075 409 D HN 0.417 nan 8.370 nan 0.000 0.488 410 F N 0.000 119.945 119.950 -0.009 0.000 2.286 410 F HA 0.000 4.528 4.527 0.002 0.000 0.279 410 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 410 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574