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_I 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 0.000 177.528 177.584 -0.094 0.000 0.000 401 A CA 0.000 52.000 52.037 -0.061 0.000 0.000 401 A CB 0.000 18.972 19.000 -0.047 0.000 0.000 404 c N 1.112 119.588 118.600 -0.207 0.000 2.466 404 c HA 0.576 5.146 4.570 -0.000 0.000 0.278 404 c C 1.174 175.157 174.090 -0.179 0.000 1.288 404 c CA 0.727 56.938 56.329 -0.196 0.000 1.722 404 c CB -0.646 41.661 42.510 -0.338 0.000 2.017 404 c HN 0.691 nan 8.230 nan 0.000 0.488 405 A N -0.407 122.240 122.820 -0.287 0.000 2.604 405 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 405 A C -1.077 176.379 177.584 -0.213 0.000 1.067 405 A CA -0.447 51.473 52.037 -0.195 0.000 0.683 405 A CB 1.060 19.972 19.000 -0.146 0.000 1.281 405 A HN 0.292 nan 8.150 nan 0.000 0.407 406 K N 1.010 121.327 120.400 -0.138 0.000 2.565 406 K HA 0.640 4.960 4.320 -0.000 0.000 0.249 406 K C -0.258 176.288 176.600 -0.091 0.000 0.958 406 K CA 0.261 56.470 56.287 -0.130 0.000 0.806 406 K CB 1.849 34.285 32.500 -0.106 0.000 1.194 406 K HN 1.991 nan 8.250 nan 0.000 0.434 407 G N 2.293 111.039 108.800 -0.090 0.000 2.327 407 G HA2 0.111 4.071 3.960 -0.000 0.000 0.291 407 G HA3 0.111 4.071 3.960 -0.000 0.000 0.291 407 G C -1.679 173.192 174.900 -0.048 0.000 1.290 407 G CA -0.923 44.143 45.100 -0.057 0.000 0.857 407 G HN 0.322 nan 8.290 nan 0.000 0.520 408 K N -0.130 120.256 120.400 -0.024 0.000 2.168 408 K HA 0.440 4.760 4.320 -0.000 0.000 0.258 408 K C 0.308 176.898 176.600 -0.017 0.000 1.010 408 K CA -0.406 55.878 56.287 -0.005 0.000 0.929 408 K CB 1.086 33.592 32.500 0.010 0.000 0.998 408 K HN 0.428 nan 8.250 nan 0.000 0.479 409 I N 2.033 122.605 120.570 0.004 0.000 2.379 409 I HA -0.019 4.151 4.170 -0.000 0.000 0.290 409 I C 1.793 177.906 176.117 -0.007 0.000 1.063 409 I CA 0.150 61.442 61.300 -0.013 0.000 1.351 409 I CB 0.700 38.725 38.000 0.041 0.000 1.410 409 I HN 0.667 nan 8.210 nan 0.000 0.505 410 E N 6.399 126.560 120.200 -0.065 0.000 2.072 410 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 410 E C -0.399 176.264 176.600 0.104 0.000 0.982 410 E CA 0.994 57.389 56.400 -0.008 0.000 0.803 410 E CB 0.436 30.102 29.700 -0.056 0.000 0.755 410 E HN 0.540 nan 8.360 nan 0.000 0.453 411 F N -1.605 118.365 119.950 0.034 0.000 2.770 411 F HA 0.457 4.984 4.527 -0.000 0.000 0.313 411 F C -1.287 174.518 175.800 0.008 0.000 1.154 411 F CA -1.193 56.823 58.000 0.027 0.000 0.923 411 F CB 0.750 39.758 39.000 0.013 0.000 1.301 411 F HN -0.178 nan 8.300 nan 0.000 0.449 412 S N 1.111 117.030 115.700 0.364 0.000 2.632 412 S HA 0.833 5.303 4.470 -0.000 0.000 0.289 412 S C -1.517 173.148 174.600 0.107 0.000 1.115 412 S CA -0.903 57.344 58.200 0.078 0.000 0.889 412 S CB 2.421 65.622 63.200 0.001 0.000 1.116 412 S HN 1.052 nan 8.310 nan 0.000 0.486 413 K N 0.704 120.966 120.400 -0.230 0.000 2.553 413 K HA 0.362 4.682 4.320 -0.000 0.000 0.250 413 K C -2.289 174.208 176.600 -0.172 0.000 0.953 413 K CA -0.632 55.610 56.287 -0.075 0.000 0.800 413 K CB 1.669 34.219 32.500 0.082 0.000 1.243 413 K HN 0.762 nan 8.250 nan 0.000 0.435 414 Y N 4.491 124.787 120.300 -0.006 0.000 2.341 414 Y HA 0.358 4.908 4.550 -0.000 0.000 0.340 414 Y C -0.570 175.396 175.900 0.109 0.000 0.997 414 Y CA -0.343 57.872 58.100 0.191 0.000 1.149 414 Y CB 0.723 39.370 38.460 0.311 0.000 1.171 414 Y HN 0.564 nan 8.280 nan 0.000 0.494 415 N N 4.468 123.080 118.700 -0.146 0.000 2.482 415 N HA 0.055 4.795 4.740 -0.000 0.000 0.279 415 N C 0.743 176.209 175.510 -0.074 0.000 1.182 415 N CA -0.374 52.632 53.050 -0.075 0.000 0.969 415 N CB 1.200 39.621 38.487 -0.110 0.000 1.201 415 N HN 0.869 nan 8.380 nan 0.000 0.523 416 E N 0.245 120.449 120.200 0.007 0.000 2.204 416 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 416 E C -0.088 176.509 176.600 -0.005 0.000 0.990 416 E CA 1.194 57.619 56.400 0.042 0.000 0.821 416 E CB 0.092 29.808 29.700 0.027 0.000 0.750 416 E HN 0.556 nan 8.360 nan 0.000 0.477 417 D N -0.484 119.873 120.400 -0.071 0.000 2.324 417 D HA -0.072 4.568 4.640 -0.000 0.000 0.235 417 D C -0.061 176.188 176.300 -0.086 0.000 1.095 417 D CA 0.047 54.002 54.000 -0.075 0.000 0.871 417 D CB -0.163 40.570 40.800 -0.112 0.000 0.906 417 D HN 0.090 nan 8.370 nan 0.000 0.522 418 N N -0.505 118.100 118.700 -0.158 0.000 2.850 418 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 418 N C -0.313 175.065 175.510 -0.221 0.000 1.060 418 N CA 1.351 54.250 53.050 -0.252 0.000 0.825 418 N CB -2.149 36.327 38.487 -0.018 0.000 1.132 418 N HN 0.635 nan 8.380 nan 0.000 0.564 419 T N -2.501 111.951 114.554 -0.170 0.000 2.881 419 T HA 0.676 5.026 4.350 -0.000 0.000 0.278 419 T C -0.230 174.506 174.700 0.061 0.000 0.982 419 T CA -0.653 61.462 62.100 0.024 0.000 0.989 419 T CB 1.941 70.848 68.868 0.065 0.000 1.058 419 T HN 0.119 nan 8.240 nan 0.000 0.529 420 F N 0.429 120.412 119.950 0.055 0.000 2.529 420 F HA 0.554 5.081 4.527 -0.000 0.000 0.320 420 F C -0.472 175.470 175.800 0.237 0.000 1.118 420 F CA -0.472 57.590 58.000 0.103 0.000 0.915 420 F CB 2.166 41.241 39.000 0.125 0.000 1.161 420 F HN 0.738 nan 8.300 nan 0.000 0.445 421 T N 5.635 120.088 114.554 -0.167 0.000 2.823 421 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 421 T C -0.905 173.724 174.700 -0.119 0.000 0.998 421 T CA -0.575 61.542 62.100 0.030 0.000 0.994 421 T CB 1.406 70.331 68.868 0.095 0.000 0.960 421 T HN 0.545 nan 8.240 nan 0.000 0.448 422 V N 0.601 120.532 119.914 0.029 0.000 2.876 422 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 422 V C -0.759 175.200 176.094 -0.224 0.000 1.085 422 V CA -1.196 61.047 62.300 -0.096 0.000 0.945 422 V CB 2.051 33.914 31.823 0.067 0.000 1.017 422 V HN 0.798 nan 8.190 nan 0.000 0.428 423 K N 2.580 122.678 120.400 -0.502 0.000 2.394 423 K HA 0.767 5.087 4.320 -0.000 0.000 0.260 423 K C -1.716 174.735 176.600 -0.249 0.000 0.967 423 K CA -0.513 55.486 56.287 -0.480 0.000 0.855 423 K CB 1.829 33.755 32.500 -0.956 0.000 1.101 423 K HN 0.755 nan 8.250 nan 0.000 0.433 424 V N 2.928 122.787 119.914 -0.091 0.000 2.531 424 V HA 0.216 4.336 4.120 -0.000 0.000 0.301 424 V C -0.012 176.075 176.094 -0.013 0.000 1.034 424 V CA -0.799 61.465 62.300 -0.060 0.000 0.865 424 V CB 1.565 33.332 31.823 -0.093 0.000 0.995 424 V HN 0.985 nan 8.190 nan 0.000 0.424 425 S N 3.554 119.237 115.700 -0.029 0.000 3.682 425 S HA -0.192 4.278 4.470 -0.000 0.000 0.354 425 S C 1.444 176.041 174.600 -0.006 0.000 1.034 425 S CA 1.384 59.576 58.200 -0.013 0.000 1.084 425 S CB -1.323 61.873 63.200 -0.007 0.000 0.903 425 S HN 2.322 nan 8.310 nan 0.000 0.470 426 G N -0.096 108.692 108.800 -0.021 0.000 2.189 426 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 426 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 426 G C -0.023 174.852 174.900 -0.043 0.000 0.975 426 G CA 0.852 45.940 45.100 -0.020 0.000 0.644 426 G HN 0.750 nan 8.290 nan 0.000 0.537 427 R N 0.199 120.665 120.500 -0.057 0.000 2.711 427 R HA 0.558 4.898 4.340 -0.000 0.000 0.284 427 R C -0.465 175.658 176.300 -0.295 0.000 0.968 427 R CA -0.751 55.247 56.100 -0.169 0.000 0.924 427 R CB 1.499 31.703 30.300 -0.159 0.000 1.162 427 R HN 0.350 nan 8.270 nan 0.000 0.465 428 E N 1.762 121.717 120.200 -0.408 0.000 2.231 428 E HA 0.303 4.653 4.350 -0.000 0.000 0.277 428 E C -1.199 175.077 176.600 -0.540 0.000 0.999 428 E CA -0.382 55.826 56.400 -0.320 0.000 0.827 428 E CB 1.348 30.986 29.700 -0.103 0.000 1.101 428 E HN 0.362 nan 8.360 nan 0.000 0.393 429 Y N 1.426 121.762 120.300 0.059 0.000 2.553 429 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 429 Y C -0.532 175.593 175.900 0.374 0.000 1.019 429 Y CA -1.068 57.119 58.100 0.145 0.000 1.032 429 Y CB 1.391 39.814 38.460 -0.062 0.000 1.284 429 Y HN 0.513 nan 8.280 nan 0.000 0.466 430 W N 0.257 121.834 121.300 0.461 0.000 2.962 430 W HA 0.815 5.475 4.660 -0.000 0.000 0.341 430 W C -1.717 174.805 176.519 0.006 0.000 1.155 430 W CA -1.158 56.338 57.345 0.250 0.000 1.165 430 W CB 1.604 31.126 29.460 0.103 0.000 1.435 430 W HN 0.578 nan 8.180 nan 0.000 0.546 431 T N 0.754 115.337 114.554 0.047 0.000 2.916 431 T HA 0.230 4.580 4.350 -0.000 0.000 0.305 431 T C -0.003 174.763 174.700 0.110 0.000 1.119 431 T CA -0.445 61.447 62.100 -0.348 0.000 1.008 431 T CB 1.048 69.379 68.868 -0.894 0.000 1.129 431 T HN 0.504 nan 8.240 nan 0.000 0.480 432 N N 1.853 120.615 118.700 0.103 0.000 2.236 432 N HA 0.134 4.874 4.740 -0.000 0.000 0.196 432 N C 0.044 175.625 175.510 0.119 0.000 1.114 432 N CA -0.398 52.761 53.050 0.182 0.000 0.859 432 N CB 0.226 38.859 38.487 0.243 0.000 0.982 432 N HN 0.205 nan 8.380 nan 0.000 0.493 433 R N 1.894 122.392 120.500 -0.004 0.000 2.291 433 R HA 0.014 4.354 4.340 -0.000 0.000 0.333 433 R C 0.872 177.142 176.300 -0.051 0.000 1.082 433 R CA -0.411 55.656 56.100 -0.055 0.000 0.948 433 R CB -0.428 29.773 30.300 -0.165 0.000 1.009 433 R HN 0.516 nan 8.270 nan 0.000 0.460 434 W N 3.823 125.115 121.300 -0.013 0.000 2.468 434 W HA -0.132 4.528 4.660 -0.000 0.000 0.262 434 W C 0.061 176.559 176.519 -0.035 0.000 1.241 434 W CA 0.263 57.600 57.345 -0.013 0.000 1.232 434 W CB -0.805 28.665 29.460 0.017 0.000 1.124 434 W HN 0.365 nan 8.180 nan 0.000 0.597 435 N N 1.704 119.908 118.700 -0.828 0.000 2.188 435 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 435 N C 1.947 177.272 175.510 -0.308 0.000 1.018 435 N CA 1.670 54.316 53.050 -0.673 0.000 0.858 435 N CB -0.946 37.157 38.487 -0.640 0.000 0.989 435 N HN 0.135 nan 8.380 nan 0.000 0.426 436 L N 0.710 121.800 121.223 -0.221 0.000 2.275 436 L HA -0.152 4.187 4.340 -0.000 0.000 0.215 436 L C 2.197 178.995 176.870 -0.119 0.000 1.119 436 L CA 0.908 55.701 54.840 -0.079 0.000 0.790 436 L CB -0.339 41.710 42.059 -0.018 0.000 0.919 436 L HN 0.289 nan 8.230 nan 0.000 0.443 437 Q N 0.225 119.872 119.800 -0.255 0.000 1.985 437 Q HA -0.220 4.120 4.340 -0.000 0.000 0.207 437 Q C -0.455 175.328 176.000 -0.362 0.000 0.996 437 Q CA 2.256 57.714 55.803 -0.575 0.000 0.851 437 Q CB -1.152 27.317 28.738 -0.448 0.000 0.921 437 Q HN 0.429 nan 8.270 nan 0.000 0.418 438 P HA -0.157 nan 4.420 nan 0.000 0.218 438 P C 1.242 178.496 177.300 -0.075 0.000 1.149 438 P CA 1.293 64.337 63.100 -0.092 0.000 0.817 438 P CB -0.068 31.597 31.700 -0.059 0.000 0.785 439 L N -1.069 120.099 121.223 -0.092 0.000 2.056 439 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 439 L C 2.886 179.773 176.870 0.029 0.000 1.078 439 L CA 1.187 55.948 54.840 -0.131 0.000 0.749 439 L CB -1.033 40.922 42.059 -0.175 0.000 0.901 439 L HN -0.096 nan 8.230 nan 0.000 0.433 440 L N -0.524 120.805 121.223 0.176 0.000 2.056 440 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 440 L C 2.749 179.789 176.870 0.282 0.000 1.078 440 L CA 1.234 56.281 54.840 0.344 0.000 0.749 440 L CB -0.457 41.862 42.059 0.432 0.000 0.901 440 L HN 0.367 nan 8.230 nan 0.000 0.433 441 Q N -0.308 119.609 119.800 0.194 0.000 2.119 441 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 441 Q C 2.258 178.336 176.000 0.130 0.000 0.972 441 Q CA 1.843 57.770 55.803 0.207 0.000 0.847 441 Q CB 0.126 28.966 28.738 0.170 0.000 0.903 441 Q HN 0.424 nan 8.270 nan 0.000 0.433 442 S N 0.518 116.257 115.700 0.065 0.000 2.383 442 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 442 S C 1.985 176.616 174.600 0.051 0.000 1.026 442 S CA 0.890 59.107 58.200 0.028 0.000 0.981 442 S CB -0.318 62.859 63.200 -0.040 0.000 0.818 442 S HN 0.568 nan 8.310 nan 0.000 0.472 443 A N 1.506 124.381 122.820 0.091 0.000 1.908 443 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 443 A C 2.136 179.804 177.584 0.141 0.000 1.181 443 A CA 1.861 53.995 52.037 0.161 0.000 0.627 443 A CB -0.736 18.483 19.000 0.366 0.000 0.818 443 A HN 0.588 nan 8.150 nan 0.000 0.445 444 Q N -0.441 119.451 119.800 0.152 0.000 2.079 444 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 444 Q C 1.990 178.050 176.000 0.101 0.000 0.974 444 Q CA 1.274 57.154 55.803 0.130 0.000 0.840 444 Q CB -0.233 28.603 28.738 0.162 0.000 0.898 444 Q HN 0.666 nan 8.270 nan 0.000 0.430 445 L N 0.495 121.775 121.223 0.095 0.000 2.079 445 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 445 L C 2.260 179.162 176.870 0.055 0.000 1.081 445 L CA 1.768 56.651 54.840 0.071 0.000 0.752 445 L CB -0.361 41.734 42.059 0.060 0.000 0.896 445 L HN 0.438 nan 8.230 nan 0.000 0.433 446 T N -4.083 110.502 114.554 0.052 0.000 3.105 446 T HA 0.297 4.647 4.350 -0.000 0.000 0.253 446 T C 1.207 175.933 174.700 0.044 0.000 1.047 446 T CA 0.245 62.369 62.100 0.040 0.000 0.944 446 T CB 0.532 69.417 68.868 0.029 0.000 1.016 446 T HN 0.413 nan 8.240 nan 0.000 0.544 447 G N 2.358 111.190 108.800 0.055 0.000 2.273 447 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 447 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 447 G C 0.023 174.955 174.900 0.052 0.000 1.047 447 G CA 0.291 45.421 45.100 0.050 0.000 0.869 447 G HN 0.614 nan 8.290 nan 0.000 0.502 448 M N 0.087 119.732 119.600 0.074 0.000 2.226 448 M HA 0.295 4.774 4.480 -0.000 0.000 0.324 448 M C 0.824 177.164 176.300 0.067 0.000 1.112 448 M CA 0.349 55.700 55.300 0.084 0.000 1.176 448 M CB 0.475 33.163 32.600 0.147 0.000 1.430 448 M HN 0.091 nan 8.290 nan 0.000 0.462 449 T N 2.485 117.066 114.554 0.045 0.000 2.749 449 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 449 T C -0.204 174.481 174.700 -0.025 0.000 0.936 449 T CA -0.725 61.376 62.100 0.002 0.000 1.060 449 T CB 0.289 69.150 68.868 -0.012 0.000 0.904 449 T HN 0.516 nan 8.240 nan 0.000 0.500 450 V N 1.813 121.677 119.914 -0.083 0.000 2.732 450 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 450 V C -0.093 175.850 176.094 -0.252 0.000 1.053 450 V CA -0.711 61.461 62.300 -0.214 0.000 0.957 450 V CB 1.947 33.619 31.823 -0.252 0.000 1.018 450 V HN 0.748 nan 8.190 nan 0.000 0.452 451 T N 5.407 119.762 114.554 -0.331 0.000 2.864 451 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 451 T C -0.405 174.049 174.700 -0.411 0.000 1.011 451 T CA -0.209 61.706 62.100 -0.308 0.000 0.975 451 T CB 0.806 69.539 68.868 -0.225 0.000 0.962 451 T HN 0.583 nan 8.240 nan 0.000 0.448 452 I N 4.508 124.766 120.570 -0.519 0.000 2.416 452 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 452 I C 0.191 176.003 176.117 -0.509 0.000 1.051 452 I CA -0.493 60.370 61.300 -0.727 0.000 1.375 452 I CB 0.359 37.650 38.000 -1.182 0.000 1.407 452 I HN 0.597 nan 8.210 nan 0.000 0.516 453 I N 5.359 125.717 120.570 -0.355 0.000 2.389 453 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 453 I C 0.202 176.239 176.117 -0.134 0.000 0.999 453 I CA -0.076 61.098 61.300 -0.210 0.000 1.129 453 I CB 1.867 39.781 38.000 -0.142 0.000 1.288 453 I HN 0.602 nan 8.210 nan 0.000 0.444 454 S N 3.500 119.129 115.700 -0.119 0.000 2.661 454 S HA 0.360 4.830 4.470 -0.000 0.000 0.268 454 S C 0.017 174.591 174.600 -0.045 0.000 1.162 454 S CA -0.654 57.510 58.200 -0.061 0.000 0.817 454 S CB 1.514 64.689 63.200 -0.042 0.000 1.141 454 S HN 0.719 nan 8.310 nan 0.000 0.477 455 N N -0.170 118.517 118.700 -0.023 0.000 2.368 455 N HA 0.060 4.800 4.740 -0.000 0.000 0.176 455 N C -0.147 175.365 175.510 0.003 0.000 1.021 455 N CA 0.927 53.970 53.050 -0.012 0.000 0.888 455 N CB 0.198 38.681 38.487 -0.007 0.000 0.995 455 N HN 0.680 nan 8.380 nan 0.000 0.437 456 T N -1.858 112.706 114.554 0.018 0.000 2.772 456 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 456 T C 0.266 175.014 174.700 0.081 0.000 0.994 456 T CA -0.815 61.311 62.100 0.043 0.000 0.951 456 T CB 1.310 70.209 68.868 0.051 0.000 0.933 456 T HN 0.044 nan 8.240 nan 0.000 0.447 457 c N 2.889 121.541 118.600 0.087 0.000 2.855 457 c HA 0.322 4.892 4.570 -0.000 0.000 0.279 457 c C 1.487 175.700 174.090 0.206 0.000 1.270 457 c CA -0.529 55.897 56.329 0.162 0.000 1.702 457 c CB -1.685 40.867 42.510 0.070 0.000 1.949 457 c HN 1.003 nan 8.230 nan 0.000 0.618 458 S N 0.726 116.489 115.700 0.104 0.000 2.564 458 S HA 0.269 4.739 4.470 -0.000 0.000 0.278 458 S C 0.114 174.665 174.600 -0.082 0.000 1.333 458 S CA -0.085 58.130 58.200 0.026 0.000 1.048 458 S CB 0.825 64.038 63.200 0.022 0.000 0.900 458 S HN 0.410 nan 8.310 nan 0.000 0.505 459 S N 2.119 117.714 115.700 -0.176 0.000 2.573 459 S HA 0.383 4.853 4.470 -0.000 0.000 0.297 459 S C 1.570 176.060 174.600 -0.184 0.000 1.280 459 S CA 0.886 58.886 58.200 -0.333 0.000 1.061 459 S CB -0.802 62.277 63.200 -0.203 0.000 0.812 459 S HN 2.202 nan 8.310 nan 0.000 0.500 460 G N 3.254 111.941 108.800 -0.188 0.000 2.194 460 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 460 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 460 G C 0.224 175.277 174.900 0.255 0.000 0.987 460 G CA 0.168 45.311 45.100 0.072 0.000 0.635 460 G HN 0.948 nan 8.290 nan 0.000 0.520 461 S N 0.542 116.300 115.700 0.097 0.000 2.592 461 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 461 S C 0.954 175.462 174.600 -0.154 0.000 1.326 461 S CA 0.172 58.448 58.200 0.127 0.000 1.024 461 S CB 1.456 64.743 63.200 0.144 0.000 0.921 461 S HN 1.238 nan 8.310 nan 0.000 0.527 462 G N 0.443 108.939 108.800 -0.507 0.000 2.504 462 G HA2 0.648 4.607 3.960 -0.000 0.000 0.288 462 G HA3 0.648 4.607 3.960 -0.000 0.000 0.288 462 G C -0.846 173.817 174.900 -0.396 0.000 1.182 462 G CA -0.619 43.727 45.100 -1.258 0.000 0.894 462 G HN 0.615 nan 8.290 nan 0.000 0.521 463 F N -2.159 117.469 119.950 -0.537 0.000 2.693 463 F HA 0.712 5.239 4.527 -0.000 0.000 0.309 463 F C -0.073 175.589 175.800 -0.230 0.000 1.129 463 F CA -0.999 56.821 58.000 -0.300 0.000 0.948 463 F CB 1.782 40.624 39.000 -0.263 0.000 1.315 463 F HN 0.724 nan 8.300 nan 0.000 0.447 464 A N 1.118 123.854 122.820 -0.140 0.000 2.596 464 A HA 0.444 4.764 4.320 -0.000 0.000 0.276 464 A C -0.600 176.974 177.584 -0.018 0.000 0.962 464 A CA -0.046 51.871 52.037 -0.199 0.000 1.010 464 A CB -0.165 18.735 19.000 -0.166 0.000 1.220 464 A HN 0.777 nan 8.150 nan 0.000 0.549 465 E N -0.127 120.149 120.200 0.126 0.000 2.263 465 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 465 E C -1.943 174.683 176.600 0.043 0.000 0.884 465 E CA -0.438 55.995 56.400 0.055 0.000 0.766 465 E CB 2.577 32.274 29.700 -0.005 0.000 1.196 465 E HN 0.322 nan 8.360 nan 0.000 0.416 466 V N 3.696 123.577 119.914 -0.055 0.000 2.969 466 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 466 V C -1.830 174.027 176.094 -0.395 0.000 1.192 466 V CA -0.449 61.689 62.300 -0.270 0.000 0.962 466 V CB 2.035 33.660 31.823 -0.329 0.000 1.045 466 V HN 0.786 nan 8.190 nan 0.000 0.428 467 Q N 4.554 124.093 119.800 -0.435 0.000 2.322 467 Q HA 0.587 4.927 4.340 -0.000 0.000 0.265 467 Q C -1.949 173.809 176.000 -0.404 0.000 0.985 467 Q CA -0.597 55.021 55.803 -0.308 0.000 0.849 467 Q CB 1.602 30.249 28.738 -0.152 0.000 1.274 467 Q HN 0.706 nan 8.270 nan 0.000 0.449 468 F N 3.241 123.174 119.950 -0.029 0.000 2.391 468 F HA 0.436 4.963 4.527 -0.000 0.000 0.359 468 F C 0.485 176.271 175.800 -0.023 0.000 1.122 468 F CA -0.595 57.391 58.000 -0.023 0.000 1.120 468 F CB 0.860 39.852 39.000 -0.014 0.000 1.142 468 F HN 0.473 nan 8.300 nan 0.000 0.483 469 N N 0.000 118.772 118.700 0.120 0.000 1.763 469 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 469 N CA 0.000 53.089 53.050 0.065 0.000 0.885 469 N CB 0.000 38.496 38.487 0.015 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667