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_N DATA FIRST_RESID 401 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 401 A HA 0.000 nan 4.320 nan 0.000 0.000 401 A C 0.000 177.527 177.584 -0.095 0.000 0.000 401 A CA 0.000 52.000 52.037 -0.062 0.000 0.000 401 A CB 0.000 18.971 19.000 -0.049 0.000 0.000 404 c N 1.056 119.528 118.600 -0.213 0.000 2.440 404 c HA 0.490 5.060 4.570 -0.000 0.000 0.278 404 c C 1.222 175.202 174.090 -0.183 0.000 1.295 404 c CA 0.907 57.109 56.329 -0.213 0.000 1.738 404 c CB -0.740 41.535 42.510 -0.391 0.000 1.987 404 c HN 0.689 nan 8.230 nan 0.000 0.492 405 A N -0.708 121.951 122.820 -0.269 0.000 2.608 405 A HA 0.711 5.031 4.320 -0.000 0.000 0.292 405 A C -1.088 176.379 177.584 -0.195 0.000 1.066 405 A CA -0.489 51.443 52.037 -0.175 0.000 0.676 405 A CB 1.086 20.018 19.000 -0.114 0.000 1.277 405 A HN 0.274 nan 8.150 nan 0.000 0.413 406 K N 0.640 120.963 120.400 -0.128 0.000 2.553 406 K HA 0.633 4.953 4.320 -0.000 0.000 0.250 406 K C -0.271 176.279 176.600 -0.084 0.000 0.953 406 K CA 0.288 56.502 56.287 -0.122 0.000 0.800 406 K CB 1.956 34.395 32.500 -0.102 0.000 1.243 406 K HN 2.218 nan 8.250 nan 0.000 0.435 407 G N 2.271 111.022 108.800 -0.082 0.000 2.345 407 G HA2 0.089 4.049 3.960 -0.000 0.000 0.285 407 G HA3 0.089 4.049 3.960 -0.000 0.000 0.285 407 G C -1.719 173.156 174.900 -0.041 0.000 1.297 407 G CA -0.937 44.133 45.100 -0.050 0.000 0.875 407 G HN 0.338 nan 8.290 nan 0.000 0.506 408 K N -0.058 120.331 120.400 -0.019 0.000 2.168 408 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 408 K C 0.291 176.885 176.600 -0.010 0.000 1.010 408 K CA -0.445 55.842 56.287 0.000 0.000 0.929 408 K CB 1.153 33.662 32.500 0.015 0.000 0.998 408 K HN 0.443 nan 8.250 nan 0.000 0.479 409 I N 2.087 122.664 120.570 0.011 0.000 2.379 409 I HA -0.018 4.152 4.170 -0.000 0.000 0.290 409 I C 1.806 177.925 176.117 0.003 0.000 1.063 409 I CA 0.114 61.411 61.300 -0.004 0.000 1.351 409 I CB 0.697 38.728 38.000 0.052 0.000 1.410 409 I HN 0.677 nan 8.210 nan 0.000 0.505 410 E N 6.378 126.547 120.200 -0.052 0.000 2.046 410 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 410 E C -0.333 176.334 176.600 0.111 0.000 0.982 410 E CA 1.117 57.518 56.400 0.001 0.000 0.800 410 E CB 0.406 30.074 29.700 -0.054 0.000 0.756 410 E HN 0.544 nan 8.360 nan 0.000 0.449 411 F N -1.510 118.457 119.950 0.028 0.000 2.741 411 F HA 0.495 5.022 4.527 -0.000 0.000 0.311 411 F C -1.234 174.565 175.800 -0.001 0.000 1.149 411 F CA -1.173 56.840 58.000 0.020 0.000 0.930 411 F CB 0.887 39.892 39.000 0.007 0.000 1.312 411 F HN -0.165 nan 8.300 nan 0.000 0.450 412 S N 1.136 117.047 115.700 0.353 0.000 2.599 412 S HA 0.821 5.291 4.470 -0.000 0.000 0.287 412 S C -1.499 173.142 174.600 0.069 0.000 1.105 412 S CA -0.879 57.353 58.200 0.054 0.000 0.899 412 S CB 2.363 65.564 63.200 0.003 0.000 1.100 412 S HN 1.068 nan 8.310 nan 0.000 0.482 413 K N 0.864 121.093 120.400 -0.285 0.000 2.553 413 K HA 0.333 4.653 4.320 -0.000 0.000 0.250 413 K C -2.248 174.241 176.600 -0.185 0.000 0.953 413 K CA -0.630 55.599 56.287 -0.097 0.000 0.800 413 K CB 1.658 34.203 32.500 0.075 0.000 1.243 413 K HN 0.771 nan 8.250 nan 0.000 0.435 414 Y N 4.422 124.735 120.300 0.022 0.000 2.327 414 Y HA 0.323 4.873 4.550 -0.000 0.000 0.336 414 Y C -0.453 175.519 175.900 0.119 0.000 1.035 414 Y CA -0.153 58.087 58.100 0.234 0.000 1.165 414 Y CB 0.706 39.344 38.460 0.298 0.000 1.181 414 Y HN 0.564 nan 8.280 nan 0.000 0.494 415 N N 4.368 122.958 118.700 -0.182 0.000 2.482 415 N HA 0.050 4.790 4.740 -0.000 0.000 0.279 415 N C 0.728 176.197 175.510 -0.069 0.000 1.182 415 N CA -0.379 52.623 53.050 -0.079 0.000 0.969 415 N CB 1.153 39.581 38.487 -0.097 0.000 1.201 415 N HN 0.864 nan 8.380 nan 0.000 0.523 416 E N 0.187 120.397 120.200 0.017 0.000 2.204 416 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 416 E C -0.099 176.518 176.600 0.028 0.000 0.990 416 E CA 1.124 57.557 56.400 0.056 0.000 0.821 416 E CB 0.101 29.823 29.700 0.037 0.000 0.750 416 E HN 0.545 nan 8.360 nan 0.000 0.477 417 D N -0.566 119.817 120.400 -0.027 0.000 2.319 417 D HA -0.057 4.583 4.640 -0.000 0.000 0.230 417 D C -0.034 176.284 176.300 0.029 0.000 1.094 417 D CA -0.020 53.974 54.000 -0.010 0.000 0.856 417 D CB -0.150 40.611 40.800 -0.064 0.000 0.915 417 D HN 0.085 nan 8.370 nan 0.000 0.517 418 N N -0.458 118.212 118.700 -0.050 0.000 2.878 418 N HA -0.150 4.590 4.740 -0.000 0.000 0.247 418 N C -0.209 175.305 175.510 0.008 0.000 1.021 418 N CA 1.362 54.352 53.050 -0.099 0.000 0.873 418 N CB -2.117 36.526 38.487 0.260 0.000 1.128 418 N HN 0.631 nan 8.380 nan 0.000 0.571 419 T N -2.383 112.154 114.554 -0.029 0.000 2.824 419 T HA 0.652 5.002 4.350 -0.000 0.000 0.277 419 T C -0.193 174.581 174.700 0.122 0.000 0.975 419 T CA -0.603 61.579 62.100 0.136 0.000 0.966 419 T CB 1.785 70.728 68.868 0.124 0.000 1.054 419 T HN 0.119 nan 8.240 nan 0.000 0.533 420 F N 0.399 120.410 119.950 0.102 0.000 2.539 420 F HA 0.528 5.055 4.527 -0.000 0.000 0.318 420 F C -0.411 175.547 175.800 0.264 0.000 1.135 420 F CA -0.485 57.592 58.000 0.128 0.000 0.915 420 F CB 2.040 41.135 39.000 0.159 0.000 1.176 420 F HN 0.745 nan 8.300 nan 0.000 0.440 421 T N 5.497 119.959 114.554 -0.153 0.000 2.895 421 T HA 0.700 5.050 4.350 -0.000 0.000 0.283 421 T C -0.838 173.772 174.700 -0.150 0.000 1.014 421 T CA -0.549 61.564 62.100 0.021 0.000 1.037 421 T CB 1.529 70.444 68.868 0.078 0.000 1.006 421 T HN 0.565 nan 8.240 nan 0.000 0.468 422 V N 0.111 120.031 119.914 0.010 0.000 2.925 422 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 422 V C -0.941 175.014 176.094 -0.231 0.000 1.104 422 V CA -1.218 61.015 62.300 -0.111 0.000 0.954 422 V CB 2.083 33.940 31.823 0.056 0.000 1.022 422 V HN 0.801 nan 8.190 nan 0.000 0.427 423 K N 2.278 122.385 120.400 -0.488 0.000 2.307 423 K HA 0.809 5.129 4.320 -0.000 0.000 0.263 423 K C -1.728 174.726 176.600 -0.242 0.000 0.973 423 K CA -0.550 55.450 56.287 -0.479 0.000 0.846 423 K CB 1.912 33.843 32.500 -0.948 0.000 1.100 423 K HN 0.768 nan 8.250 nan 0.000 0.438 424 V N 2.857 122.714 119.914 -0.096 0.000 2.638 424 V HA 0.211 4.331 4.120 -0.000 0.000 0.306 424 V C -0.131 175.955 176.094 -0.013 0.000 1.052 424 V CA -0.843 61.422 62.300 -0.057 0.000 0.885 424 V CB 1.647 33.423 31.823 -0.078 0.000 0.999 424 V HN 0.988 nan 8.190 nan 0.000 0.424 425 S N 3.359 119.043 115.700 -0.028 0.000 3.682 425 S HA -0.194 4.276 4.470 -0.000 0.000 0.354 425 S C 1.455 176.049 174.600 -0.010 0.000 1.034 425 S CA 1.491 59.684 58.200 -0.013 0.000 1.084 425 S CB -1.326 61.871 63.200 -0.005 0.000 0.903 425 S HN 2.369 nan 8.310 nan 0.000 0.470 426 G N -0.135 108.648 108.800 -0.028 0.000 2.212 426 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 426 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 426 G C -0.011 174.853 174.900 -0.059 0.000 0.978 426 G CA 0.736 45.818 45.100 -0.030 0.000 0.632 426 G HN 0.742 nan 8.290 nan 0.000 0.537 427 R N 0.496 120.950 120.500 -0.076 0.000 2.664 427 R HA 0.578 4.918 4.340 -0.000 0.000 0.286 427 R C -0.399 175.696 176.300 -0.342 0.000 0.967 427 R CA -0.685 55.293 56.100 -0.203 0.000 0.933 427 R CB 1.339 31.514 30.300 -0.209 0.000 1.146 427 R HN 0.371 nan 8.270 nan 0.000 0.468 428 E N 1.758 121.687 120.200 -0.452 0.000 2.204 428 E HA 0.300 4.650 4.350 -0.000 0.000 0.276 428 E C -1.228 175.030 176.600 -0.571 0.000 0.974 428 E CA -0.428 55.757 56.400 -0.359 0.000 0.815 428 E CB 1.394 31.013 29.700 -0.135 0.000 1.119 428 E HN 0.367 nan 8.360 nan 0.000 0.393 429 Y N 1.500 121.827 120.300 0.045 0.000 2.524 429 Y HA 0.386 4.936 4.550 -0.000 0.000 0.347 429 Y C -0.535 175.587 175.900 0.370 0.000 1.005 429 Y CA -1.113 57.067 58.100 0.134 0.000 1.025 429 Y CB 1.301 39.720 38.460 -0.068 0.000 1.275 429 Y HN 0.515 nan 8.280 nan 0.000 0.460 430 W N 0.582 122.155 121.300 0.456 0.000 2.799 430 W HA 0.838 5.498 4.660 -0.000 0.000 0.349 430 W C -1.557 174.980 176.519 0.029 0.000 1.100 430 W CA -1.167 56.339 57.345 0.267 0.000 1.174 430 W CB 1.599 31.129 29.460 0.116 0.000 1.427 430 W HN 0.575 nan 8.180 nan 0.000 0.547 431 T N 0.901 115.493 114.554 0.063 0.000 2.923 431 T HA 0.234 4.584 4.350 -0.000 0.000 0.311 431 T C -0.313 174.461 174.700 0.123 0.000 1.183 431 T CA -0.538 61.341 62.100 -0.368 0.000 1.020 431 T CB 0.948 69.255 68.868 -0.935 0.000 1.165 431 T HN 0.489 nan 8.240 nan 0.000 0.482 432 N N 1.926 120.669 118.700 0.071 0.000 2.273 432 N HA 0.186 4.926 4.740 -0.000 0.000 0.231 432 N C -0.193 175.305 175.510 -0.019 0.000 1.134 432 N CA -0.541 52.584 53.050 0.124 0.000 0.856 432 N CB 0.249 38.812 38.487 0.126 0.000 1.068 432 N HN 0.178 nan 8.380 nan 0.000 0.510 433 R N 0.569 121.065 120.500 -0.007 0.000 2.205 433 R HA 0.141 4.481 4.340 -0.000 0.000 0.342 433 R C 0.480 176.900 176.300 0.201 0.000 1.058 433 R CA -0.382 55.717 56.100 -0.001 0.000 0.904 433 R CB -0.223 30.053 30.300 -0.039 0.000 1.089 433 R HN 0.437 nan 8.270 nan 0.000 0.471 434 W N 2.411 123.705 121.300 -0.009 0.000 2.302 434 W HA -0.353 4.307 4.660 -0.000 0.000 0.320 434 W C 1.453 177.951 176.519 -0.036 0.000 1.241 434 W CA 1.005 58.344 57.345 -0.009 0.000 1.264 434 W CB -0.166 29.299 29.460 0.008 0.000 1.154 434 W HN 0.593 nan 8.180 nan 0.000 0.483 435 N N 0.682 119.526 118.700 0.240 0.000 2.096 435 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 435 N C 1.516 177.068 175.510 0.070 0.000 1.017 435 N CA 2.008 55.129 53.050 0.117 0.000 0.870 435 N CB -0.989 37.547 38.487 0.081 0.000 1.024 435 N HN 0.166 nan 8.380 nan 0.000 0.434 436 L N 0.448 121.721 121.223 0.083 0.000 2.291 436 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 436 L C 2.272 179.137 176.870 -0.007 0.000 1.120 436 L CA 0.782 55.681 54.840 0.098 0.000 0.799 436 L CB -0.369 41.781 42.059 0.152 0.000 0.925 436 L HN 0.298 nan 8.230 nan 0.000 0.446 437 Q N 0.399 120.102 119.800 -0.161 0.000 1.985 437 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 437 Q C -0.443 175.350 176.000 -0.345 0.000 0.996 437 Q CA 2.208 57.678 55.803 -0.555 0.000 0.851 437 Q CB -1.167 27.270 28.738 -0.502 0.000 0.921 437 Q HN 0.416 nan 8.270 nan 0.000 0.418 438 P HA -0.159 nan 4.420 nan 0.000 0.218 438 P C 1.251 178.519 177.300 -0.054 0.000 1.149 438 P CA 1.287 64.332 63.100 -0.092 0.000 0.817 438 P CB -0.063 31.596 31.700 -0.069 0.000 0.785 439 L N -0.956 120.235 121.223 -0.053 0.000 2.027 439 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 439 L C 2.917 179.814 176.870 0.045 0.000 1.074 439 L CA 1.276 56.060 54.840 -0.093 0.000 0.745 439 L CB -1.170 40.789 42.059 -0.167 0.000 0.898 439 L HN -0.099 nan 8.230 nan 0.000 0.433 440 L N -0.409 120.932 121.223 0.196 0.000 2.046 440 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 440 L C 2.778 179.828 176.870 0.301 0.000 1.077 440 L CA 1.332 56.395 54.840 0.370 0.000 0.747 440 L CB -0.506 41.847 42.059 0.491 0.000 0.896 440 L HN 0.390 nan 8.230 nan 0.000 0.432 441 Q N -0.281 119.647 119.800 0.213 0.000 2.084 441 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 441 Q C 2.261 178.343 176.000 0.137 0.000 0.978 441 Q CA 1.957 57.887 55.803 0.211 0.000 0.844 441 Q CB 0.100 28.933 28.738 0.159 0.000 0.898 441 Q HN 0.439 nan 8.270 nan 0.000 0.426 442 S N 0.477 116.224 115.700 0.079 0.000 2.383 442 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 442 S C 1.974 176.619 174.600 0.074 0.000 1.026 442 S CA 0.846 59.074 58.200 0.047 0.000 0.981 442 S CB -0.293 62.901 63.200 -0.010 0.000 0.818 442 S HN 0.565 nan 8.310 nan 0.000 0.472 443 A N 1.525 124.417 122.820 0.119 0.000 1.908 443 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 443 A C 2.128 179.803 177.584 0.152 0.000 1.181 443 A CA 1.821 53.967 52.037 0.180 0.000 0.627 443 A CB -0.736 18.488 19.000 0.373 0.000 0.818 443 A HN 0.575 nan 8.150 nan 0.000 0.445 444 Q N -0.448 119.449 119.800 0.161 0.000 2.119 444 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 444 Q C 1.901 177.964 176.000 0.105 0.000 0.972 444 Q CA 1.387 57.272 55.803 0.136 0.000 0.847 444 Q CB -0.207 28.631 28.738 0.167 0.000 0.903 444 Q HN 0.682 nan 8.270 nan 0.000 0.433 445 L N 0.245 121.526 121.223 0.097 0.000 2.217 445 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 445 L C 2.137 179.042 176.870 0.058 0.000 1.107 445 L CA 1.464 56.347 54.840 0.073 0.000 0.783 445 L CB -0.194 41.902 42.059 0.062 0.000 0.919 445 L HN 0.362 nan 8.230 nan 0.000 0.442 446 T N -4.002 110.588 114.554 0.060 0.000 3.105 446 T HA 0.277 4.627 4.350 -0.000 0.000 0.253 446 T C 1.317 176.048 174.700 0.051 0.000 1.047 446 T CA 0.279 62.408 62.100 0.048 0.000 0.944 446 T CB 0.501 69.393 68.868 0.040 0.000 1.016 446 T HN 0.382 nan 8.240 nan 0.000 0.544 447 G N 2.182 111.019 108.800 0.060 0.000 2.221 447 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 447 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 447 G C 0.041 174.976 174.900 0.059 0.000 1.041 447 G CA 0.290 45.423 45.100 0.055 0.000 0.807 447 G HN 0.598 nan 8.290 nan 0.000 0.502 448 M N 0.281 119.930 119.600 0.082 0.000 2.226 448 M HA 0.279 4.759 4.480 -0.000 0.000 0.324 448 M C 0.772 177.116 176.300 0.074 0.000 1.112 448 M CA 0.389 55.746 55.300 0.094 0.000 1.176 448 M CB 0.488 33.184 32.600 0.161 0.000 1.430 448 M HN 0.085 nan 8.290 nan 0.000 0.462 449 T N 2.581 117.166 114.554 0.051 0.000 2.749 449 T HA 0.419 4.769 4.350 -0.000 0.000 0.295 449 T C -0.202 174.481 174.700 -0.028 0.000 0.936 449 T CA -0.700 61.403 62.100 0.005 0.000 1.060 449 T CB 0.203 69.067 68.868 -0.006 0.000 0.904 449 T HN 0.532 nan 8.240 nan 0.000 0.500 450 V N 1.875 121.734 119.914 -0.092 0.000 2.881 450 V HA 0.868 4.988 4.120 -0.000 0.000 0.316 450 V C -0.237 175.700 176.094 -0.263 0.000 1.070 450 V CA -0.649 61.506 62.300 -0.241 0.000 0.976 450 V CB 2.142 33.773 31.823 -0.319 0.000 1.038 450 V HN 0.730 nan 8.190 nan 0.000 0.446 451 T N 5.707 120.056 114.554 -0.342 0.000 2.864 451 T HA 0.548 4.898 4.350 -0.000 0.000 0.299 451 T C -0.417 174.041 174.700 -0.403 0.000 1.011 451 T CA -0.206 61.712 62.100 -0.304 0.000 0.975 451 T CB 0.784 69.520 68.868 -0.220 0.000 0.962 451 T HN 0.609 nan 8.240 nan 0.000 0.448 452 I N 4.521 124.789 120.570 -0.503 0.000 2.396 452 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 452 I C 0.219 176.031 176.117 -0.508 0.000 1.056 452 I CA -0.463 60.411 61.300 -0.710 0.000 1.365 452 I CB 0.211 37.533 38.000 -1.130 0.000 1.407 452 I HN 0.598 nan 8.210 nan 0.000 0.509 453 I N 5.559 125.920 120.570 -0.349 0.000 2.362 453 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 453 I C 0.259 176.297 176.117 -0.133 0.000 0.994 453 I CA -0.061 61.116 61.300 -0.205 0.000 1.158 453 I CB 1.756 39.677 38.000 -0.131 0.000 1.315 453 I HN 0.600 nan 8.210 nan 0.000 0.451 454 S N 3.671 119.294 115.700 -0.128 0.000 2.636 454 S HA 0.355 4.825 4.470 -0.000 0.000 0.268 454 S C 0.023 174.591 174.600 -0.054 0.000 1.159 454 S CA -0.675 57.481 58.200 -0.073 0.000 0.815 454 S CB 1.512 64.672 63.200 -0.067 0.000 1.130 454 S HN 0.716 nan 8.310 nan 0.000 0.471 455 N N -0.121 118.560 118.700 -0.031 0.000 2.290 455 N HA 0.048 4.788 4.740 -0.000 0.000 0.179 455 N C -0.057 175.450 175.510 -0.004 0.000 1.016 455 N CA 1.019 54.059 53.050 -0.018 0.000 0.871 455 N CB 0.153 38.633 38.487 -0.013 0.000 0.987 455 N HN 0.699 nan 8.380 nan 0.000 0.431 456 T N -1.770 112.790 114.554 0.010 0.000 2.756 456 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 456 T C 0.321 175.066 174.700 0.074 0.000 0.985 456 T CA -0.807 61.316 62.100 0.038 0.000 0.955 456 T CB 1.157 70.054 68.868 0.048 0.000 0.930 456 T HN 0.057 nan 8.240 nan 0.000 0.451 457 c N 3.118 121.766 118.600 0.079 0.000 2.754 457 c HA 0.306 4.876 4.570 -0.000 0.000 0.276 457 c C 1.545 175.766 174.090 0.218 0.000 1.264 457 c CA -0.477 55.942 56.329 0.149 0.000 1.700 457 c CB -1.801 40.744 42.510 0.058 0.000 1.885 457 c HN 1.000 nan 8.230 nan 0.000 0.607 458 S N 0.712 116.485 115.700 0.122 0.000 2.549 458 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 458 S C 0.110 174.681 174.600 -0.048 0.000 1.321 458 S CA -0.097 58.131 58.200 0.046 0.000 1.054 458 S CB 0.829 64.049 63.200 0.033 0.000 0.899 458 S HN 0.417 nan 8.310 nan 0.000 0.497 459 S N 2.381 117.986 115.700 -0.159 0.000 2.573 459 S HA 0.373 4.843 4.470 -0.000 0.000 0.297 459 S C 1.568 176.064 174.600 -0.173 0.000 1.280 459 S CA 0.894 58.897 58.200 -0.329 0.000 1.061 459 S CB -0.862 62.212 63.200 -0.211 0.000 0.812 459 S HN 2.266 nan 8.310 nan 0.000 0.500 460 G N 3.273 111.967 108.800 -0.178 0.000 2.176 460 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 460 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 460 G C 0.203 175.272 174.900 0.283 0.000 0.986 460 G CA 0.176 45.327 45.100 0.086 0.000 0.643 460 G HN 0.944 nan 8.290 nan 0.000 0.522 461 S N 0.309 116.091 115.700 0.137 0.000 2.617 461 S HA 0.618 5.088 4.470 -0.000 0.000 0.269 461 S C 0.945 175.437 174.600 -0.180 0.000 1.292 461 S CA 0.121 58.411 58.200 0.150 0.000 1.010 461 S CB 1.507 64.803 63.200 0.161 0.000 0.944 461 S HN 1.226 nan 8.310 nan 0.000 0.536 462 G N 0.360 108.841 108.800 -0.532 0.000 2.504 462 G HA2 0.634 4.594 3.960 -0.000 0.000 0.288 462 G HA3 0.634 4.594 3.960 -0.000 0.000 0.288 462 G C -0.867 173.775 174.900 -0.430 0.000 1.182 462 G CA -0.587 43.733 45.100 -1.300 0.000 0.894 462 G HN 0.610 nan 8.290 nan 0.000 0.521 463 F N -2.111 117.502 119.950 -0.562 0.000 2.678 463 F HA 0.704 5.231 4.527 -0.000 0.000 0.308 463 F C -0.079 175.584 175.800 -0.229 0.000 1.118 463 F CA -1.035 56.779 58.000 -0.311 0.000 0.959 463 F CB 1.796 40.631 39.000 -0.276 0.000 1.305 463 F HN 0.698 nan 8.300 nan 0.000 0.443 464 A N 1.351 124.103 122.820 -0.113 0.000 2.622 464 A HA 0.460 4.779 4.320 -0.000 0.000 0.283 464 A C -0.564 177.028 177.584 0.015 0.000 0.998 464 A CA -0.059 51.879 52.037 -0.164 0.000 0.985 464 A CB -0.140 18.765 19.000 -0.158 0.000 1.236 464 A HN 0.784 nan 8.150 nan 0.000 0.559 465 E N -0.225 120.061 120.200 0.143 0.000 2.275 465 E HA 0.568 4.918 4.350 -0.000 0.000 0.270 465 E C -1.914 174.734 176.600 0.080 0.000 0.882 465 E CA -0.458 55.993 56.400 0.085 0.000 0.758 465 E CB 2.634 32.344 29.700 0.017 0.000 1.195 465 E HN 0.325 nan 8.360 nan 0.000 0.419 466 V N 3.389 123.304 119.914 0.002 0.000 3.048 466 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 466 V C -1.837 174.080 176.094 -0.295 0.000 1.214 466 V CA -0.433 61.742 62.300 -0.208 0.000 0.984 466 V CB 2.069 33.747 31.823 -0.242 0.000 1.054 466 V HN 0.795 nan 8.190 nan 0.000 0.430 467 Q N 3.694 123.258 119.800 -0.392 0.000 2.309 467 Q HA 0.651 4.991 4.340 -0.000 0.000 0.264 467 Q C -2.020 173.715 176.000 -0.442 0.000 1.008 467 Q CA -0.624 55.019 55.803 -0.268 0.000 0.853 467 Q CB 1.923 30.582 28.738 -0.132 0.000 1.314 467 Q HN 0.712 nan 8.270 nan 0.000 0.448 468 F N 2.582 122.529 119.950 -0.005 0.000 2.444 468 F HA 0.485 5.012 4.527 -0.000 0.000 0.342 468 F C 0.359 176.157 175.800 -0.004 0.000 1.121 468 F CA -0.691 57.308 58.000 -0.002 0.000 0.997 468 F CB 1.316 40.322 39.000 0.011 0.000 1.130 468 F HN 0.448 nan 8.300 nan 0.000 0.454 469 N N 0.000 118.786 118.700 0.144 0.000 1.763 469 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 469 N CA 0.000 53.100 53.050 0.083 0.000 0.885 469 N CB 0.000 38.505 38.487 0.031 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667