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_D 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 -0.046 0.000 0.000 404 c N 1.026 119.504 118.600 -0.202 0.000 2.453 404 c HA 0.483 5.052 4.570 -0.002 0.000 0.277 404 c C 1.247 175.240 174.090 -0.161 0.000 1.262 404 c CA 0.851 57.067 56.329 -0.188 0.000 1.718 404 c CB -0.668 41.643 42.510 -0.332 0.000 2.031 404 c HN 0.684 nan 8.230 nan 0.000 0.480 405 A N -0.622 122.036 122.820 -0.269 0.000 2.606 405 A HA 0.732 5.051 4.320 -0.002 0.000 0.293 405 A C -1.005 176.459 177.584 -0.200 0.000 1.082 405 A CA -0.461 51.472 52.037 -0.174 0.000 0.685 405 A CB 1.152 20.088 19.000 -0.107 0.000 1.284 405 A HN 0.313 nan 8.150 nan 0.000 0.408 406 K N 0.678 120.999 120.400 -0.131 0.000 2.581 406 K HA 0.605 4.924 4.320 -0.002 0.000 0.249 406 K C -0.345 176.204 176.600 -0.086 0.000 0.966 406 K CA 0.284 56.495 56.287 -0.125 0.000 0.811 406 K CB 1.827 34.265 32.500 -0.104 0.000 1.223 406 K HN 2.049 nan 8.250 nan 0.000 0.438 407 G N 2.314 111.063 108.800 -0.086 0.000 2.333 407 G HA2 0.114 4.073 3.960 -0.002 0.000 0.288 407 G HA3 0.114 4.073 3.960 -0.002 0.000 0.288 407 G C -1.671 173.201 174.900 -0.046 0.000 1.286 407 G CA -0.911 44.157 45.100 -0.053 0.000 0.865 407 G HN 0.324 nan 8.290 nan 0.000 0.506 408 K N -0.218 120.168 120.400 -0.023 0.000 2.138 408 K HA 0.474 4.793 4.320 -0.002 0.000 0.251 408 K C 0.214 176.804 176.600 -0.017 0.000 1.015 408 K CA -0.425 55.859 56.287 -0.005 0.000 0.917 408 K CB 1.068 33.576 32.500 0.012 0.000 1.021 408 K HN 0.426 nan 8.250 nan 0.000 0.485 409 I N 1.941 122.513 120.570 0.004 0.000 2.337 409 I HA -0.008 4.161 4.170 -0.002 0.000 0.291 409 I C 1.794 177.910 176.117 -0.003 0.000 1.046 409 I CA 0.109 61.402 61.300 -0.012 0.000 1.324 409 I CB 0.817 38.842 38.000 0.042 0.000 1.409 409 I HN 0.666 nan 8.210 nan 0.000 0.494 410 E N 6.359 126.524 120.200 -0.058 0.000 2.046 410 E HA -0.103 4.246 4.350 -0.002 0.000 0.190 410 E C -0.344 176.327 176.600 0.118 0.000 0.982 410 E CA 1.110 57.512 56.400 0.003 0.000 0.800 410 E CB 0.417 30.094 29.700 -0.039 0.000 0.756 410 E HN 0.536 nan 8.360 nan 0.000 0.449 411 F N -1.474 118.495 119.950 0.032 0.000 2.713 411 F HA 0.516 5.041 4.527 -0.002 0.000 0.311 411 F C -1.173 174.632 175.800 0.010 0.000 1.141 411 F CA -1.181 56.835 58.000 0.027 0.000 0.939 411 F CB 0.949 39.957 39.000 0.013 0.000 1.325 411 F HN -0.173 nan 8.300 nan 0.000 0.453 412 S N 0.982 116.899 115.700 0.361 0.000 2.632 412 S HA 0.821 5.290 4.470 -0.002 0.000 0.289 412 S C -1.501 173.147 174.600 0.081 0.000 1.115 412 S CA -0.908 57.331 58.200 0.064 0.000 0.889 412 S CB 2.370 65.593 63.200 0.038 0.000 1.116 412 S HN 1.065 nan 8.310 nan 0.000 0.486 413 K N 0.639 120.863 120.400 -0.293 0.000 2.535 413 K HA 0.363 4.682 4.320 -0.002 0.000 0.251 413 K C -2.305 174.163 176.600 -0.219 0.000 0.942 413 K CA -0.642 55.584 56.287 -0.102 0.000 0.798 413 K CB 1.726 34.273 32.500 0.077 0.000 1.267 413 K HN 0.768 nan 8.250 nan 0.000 0.434 414 Y N 4.309 124.603 120.300 -0.010 0.000 2.341 414 Y HA 0.369 4.918 4.550 -0.002 0.000 0.340 414 Y C -0.635 175.331 175.900 0.110 0.000 0.997 414 Y CA -0.335 57.883 58.100 0.197 0.000 1.149 414 Y CB 0.784 39.429 38.460 0.309 0.000 1.171 414 Y HN 0.557 nan 8.280 nan 0.000 0.494 415 N N 4.641 123.236 118.700 -0.174 0.000 2.489 415 N HA 0.060 4.799 4.740 -0.002 0.000 0.284 415 N C 0.730 176.191 175.510 -0.081 0.000 1.158 415 N CA -0.398 52.602 53.050 -0.083 0.000 0.965 415 N CB 1.297 39.720 38.487 -0.108 0.000 1.195 415 N HN 0.874 nan 8.380 nan 0.000 0.506 416 E N 0.319 120.527 120.200 0.013 0.000 2.209 416 E HA -0.216 4.133 4.350 -0.002 0.000 0.196 416 E C -0.137 176.464 176.600 0.002 0.000 0.993 416 E CA 1.307 57.735 56.400 0.047 0.000 0.819 416 E CB 0.105 29.823 29.700 0.030 0.000 0.745 416 E HN 0.561 nan 8.360 nan 0.000 0.477 417 D N -0.714 119.648 120.400 -0.063 0.000 2.319 417 D HA -0.049 4.590 4.640 -0.002 0.000 0.230 417 D C -0.007 176.248 176.300 -0.075 0.000 1.094 417 D CA 0.003 53.963 54.000 -0.066 0.000 0.856 417 D CB -0.077 40.661 40.800 -0.103 0.000 0.915 417 D HN 0.090 nan 8.370 nan 0.000 0.517 418 N N -0.602 118.011 118.700 -0.145 0.000 2.878 418 N HA -0.147 4.592 4.740 -0.002 0.000 0.247 418 N C -0.287 175.110 175.510 -0.189 0.000 1.021 418 N CA 1.364 54.284 53.050 -0.217 0.000 0.873 418 N CB -2.059 36.424 38.487 -0.006 0.000 1.128 418 N HN 0.627 nan 8.380 nan 0.000 0.571 419 T N -2.388 112.080 114.554 -0.142 0.000 2.881 419 T HA 0.661 5.010 4.350 -0.002 0.000 0.278 419 T C -0.204 174.539 174.700 0.072 0.000 0.982 419 T CA -0.623 61.505 62.100 0.046 0.000 0.989 419 T CB 1.873 70.802 68.868 0.102 0.000 1.058 419 T HN 0.113 nan 8.240 nan 0.000 0.529 420 F N 0.368 120.354 119.950 0.059 0.000 2.529 420 F HA 0.565 5.092 4.527 -0.001 0.000 0.320 420 F C -0.354 175.588 175.800 0.237 0.000 1.118 420 F CA -0.481 57.582 58.000 0.105 0.000 0.915 420 F CB 2.192 41.272 39.000 0.133 0.000 1.161 420 F HN 0.736 nan 8.300 nan 0.000 0.445 421 T N 5.455 119.909 114.554 -0.167 0.000 2.855 421 T HA 0.684 5.033 4.350 -0.002 0.000 0.281 421 T C -0.927 173.695 174.700 -0.130 0.000 1.007 421 T CA -0.556 61.560 62.100 0.027 0.000 1.009 421 T CB 1.487 70.408 68.868 0.088 0.000 0.983 421 T HN 0.546 nan 8.240 nan 0.000 0.455 422 V N 0.370 120.298 119.914 0.023 0.000 2.962 422 V HA 0.772 4.891 4.120 -0.002 0.000 0.313 422 V C -0.886 175.066 176.094 -0.236 0.000 1.099 422 V CA -1.205 61.033 62.300 -0.103 0.000 0.971 422 V CB 2.130 33.995 31.823 0.071 0.000 1.028 422 V HN 0.795 nan 8.190 nan 0.000 0.430 423 K N 2.089 122.200 120.400 -0.481 0.000 2.450 423 K HA 0.787 5.106 4.320 -0.002 0.000 0.257 423 K C -1.841 174.615 176.600 -0.240 0.000 0.953 423 K CA -0.523 55.480 56.287 -0.472 0.000 0.844 423 K CB 1.930 33.861 32.500 -0.949 0.000 1.103 423 K HN 0.759 nan 8.250 nan 0.000 0.429 424 V N 2.827 122.685 119.914 -0.092 0.000 2.577 424 V HA 0.232 4.351 4.120 -0.002 0.000 0.303 424 V C -0.137 175.950 176.094 -0.011 0.000 1.042 424 V CA -0.840 61.425 62.300 -0.058 0.000 0.872 424 V CB 1.574 33.346 31.823 -0.085 0.000 0.998 424 V HN 0.974 nan 8.190 nan 0.000 0.423 425 S N 3.544 119.228 115.700 -0.027 0.000 3.706 425 S HA -0.182 4.287 4.470 -0.002 0.000 0.363 425 S C 1.472 176.068 174.600 -0.008 0.000 0.999 425 S CA 1.383 59.576 58.200 -0.011 0.000 1.143 425 S CB -1.290 61.908 63.200 -0.003 0.000 0.902 425 S HN 2.361 nan 8.310 nan 0.000 0.476 426 G N -0.044 108.742 108.800 -0.023 0.000 2.196 426 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.268 426 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.268 426 G C 0.024 174.894 174.900 -0.051 0.000 0.975 426 G CA 0.995 46.081 45.100 -0.024 0.000 0.648 426 G HN 0.748 nan 8.290 nan 0.000 0.538 427 R N 0.238 120.696 120.500 -0.070 0.000 2.664 427 R HA 0.575 4.914 4.340 -0.002 0.000 0.286 427 R C -0.353 175.762 176.300 -0.309 0.000 0.967 427 R CA -0.707 55.280 56.100 -0.189 0.000 0.933 427 R CB 1.367 31.549 30.300 -0.196 0.000 1.146 427 R HN 0.365 nan 8.270 nan 0.000 0.468 428 E N 1.530 121.474 120.200 -0.427 0.000 2.204 428 E HA 0.330 4.679 4.350 -0.002 0.000 0.276 428 E C -1.263 174.992 176.600 -0.575 0.000 0.974 428 E CA -0.482 55.717 56.400 -0.336 0.000 0.815 428 E CB 1.496 31.123 29.700 -0.121 0.000 1.119 428 E HN 0.363 nan 8.360 nan 0.000 0.393 429 Y N 1.213 121.543 120.300 0.049 0.000 2.534 429 Y HA 0.389 4.939 4.550 -0.001 0.000 0.345 429 Y C -0.618 175.501 175.900 0.364 0.000 1.031 429 Y CA -1.101 57.084 58.100 0.142 0.000 1.022 429 Y CB 1.324 39.751 38.460 -0.055 0.000 1.292 429 Y HN 0.511 nan 8.280 nan 0.000 0.459 430 W N 0.450 122.022 121.300 0.453 0.000 2.882 430 W HA 0.834 5.494 4.660 -0.000 0.000 0.345 430 W C -1.657 174.850 176.519 -0.021 0.000 1.125 430 W CA -1.197 56.295 57.345 0.244 0.000 1.167 430 W CB 1.618 31.137 29.460 0.097 0.000 1.431 430 W HN 0.569 nan 8.180 nan 0.000 0.543 431 T N 1.007 115.557 114.554 -0.007 0.000 2.933 431 T HA 0.211 4.559 4.350 -0.002 0.000 0.305 431 T C -0.022 174.728 174.700 0.083 0.000 1.092 431 T CA -0.478 61.380 62.100 -0.403 0.000 1.008 431 T CB 0.890 69.203 68.868 -0.925 0.000 1.102 431 T HN 0.492 nan 8.240 nan 0.000 0.469 432 N N 2.161 120.906 118.700 0.075 0.000 2.235 432 N HA 0.133 4.872 4.740 -0.002 0.000 0.209 432 N C -0.026 175.532 175.510 0.080 0.000 1.122 432 N CA -0.421 52.728 53.050 0.164 0.000 0.845 432 N CB 0.228 38.851 38.487 0.226 0.000 1.004 432 N HN 0.177 nan 8.380 nan 0.000 0.499 433 R N 1.776 122.246 120.500 -0.051 0.000 2.248 433 R HA 0.055 4.393 4.340 -0.002 0.000 0.337 433 R C 0.917 177.155 176.300 -0.104 0.000 1.085 433 R CA -0.491 55.527 56.100 -0.138 0.000 0.934 433 R CB -0.415 29.756 30.300 -0.216 0.000 1.034 433 R HN 0.502 nan 8.270 nan 0.000 0.465 434 W N 3.591 124.885 121.300 -0.011 0.000 2.392 434 W HA -0.149 4.509 4.660 -0.002 0.000 0.279 434 W C 0.138 176.637 176.519 -0.033 0.000 1.225 434 W CA 0.367 57.705 57.345 -0.011 0.000 1.233 434 W CB -0.732 28.740 29.460 0.019 0.000 1.122 434 W HN 0.354 nan 8.180 nan 0.000 0.561 435 N N 1.774 120.093 118.700 -0.635 0.000 2.223 435 N HA -0.144 4.595 4.740 -0.002 0.000 0.185 435 N C 1.941 177.339 175.510 -0.187 0.000 1.016 435 N CA 1.833 54.606 53.050 -0.461 0.000 0.863 435 N CB -0.897 37.267 38.487 -0.538 0.000 0.983 435 N HN 0.172 nan 8.380 nan 0.000 0.429 436 L N 0.586 121.718 121.223 -0.152 0.000 2.201 436 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 436 L C 2.207 179.031 176.870 -0.076 0.000 1.105 436 L CA 0.901 55.718 54.840 -0.038 0.000 0.775 436 L CB -0.351 41.711 42.059 0.005 0.000 0.913 436 L HN 0.278 nan 8.230 nan 0.000 0.440 437 Q N 0.263 119.945 119.800 -0.196 0.000 1.998 437 Q HA -0.234 4.104 4.340 -0.002 0.000 0.209 437 Q C -0.487 175.313 176.000 -0.332 0.000 1.002 437 Q CA 2.323 57.808 55.803 -0.530 0.000 0.858 437 Q CB -1.263 27.230 28.738 -0.408 0.000 0.932 437 Q HN 0.432 nan 8.270 nan 0.000 0.416 438 P HA -0.163 nan 4.420 nan 0.000 0.218 438 P C 1.271 178.544 177.300 -0.044 0.000 1.149 438 P CA 1.308 64.371 63.100 -0.062 0.000 0.817 438 P CB -0.095 31.594 31.700 -0.018 0.000 0.785 439 L N -1.139 120.053 121.223 -0.052 0.000 2.056 439 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 439 L C 2.882 179.795 176.870 0.072 0.000 1.078 439 L CA 1.214 56.003 54.840 -0.086 0.000 0.749 439 L CB -0.997 40.993 42.059 -0.114 0.000 0.901 439 L HN -0.089 nan 8.230 nan 0.000 0.433 440 L N -0.562 120.779 121.223 0.197 0.000 2.027 440 L HA -0.231 4.108 4.340 -0.002 0.000 0.206 440 L C 2.753 179.790 176.870 0.278 0.000 1.074 440 L CA 1.302 56.347 54.840 0.341 0.000 0.745 440 L CB -0.515 41.790 42.059 0.409 0.000 0.898 440 L HN 0.366 nan 8.230 nan 0.000 0.433 441 Q N -0.263 119.655 119.800 0.196 0.000 2.124 441 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 441 Q C 2.236 178.319 176.000 0.140 0.000 0.977 441 Q CA 1.908 57.838 55.803 0.212 0.000 0.850 441 Q CB 0.108 28.953 28.738 0.177 0.000 0.901 441 Q HN 0.436 nan 8.270 nan 0.000 0.429 442 S N 0.487 116.236 115.700 0.082 0.000 2.368 442 S HA -0.129 4.340 4.470 -0.002 0.000 0.224 442 S C 2.004 176.647 174.600 0.070 0.000 1.029 442 S CA 0.944 59.171 58.200 0.045 0.000 0.988 442 S CB -0.371 62.816 63.200 -0.021 0.000 0.838 442 S HN 0.584 nan 8.310 nan 0.000 0.462 443 A N 1.512 124.400 122.820 0.114 0.000 1.883 443 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 443 A C 2.143 179.816 177.584 0.148 0.000 1.186 443 A CA 2.000 54.144 52.037 0.179 0.000 0.624 443 A CB -0.830 18.397 19.000 0.378 0.000 0.822 443 A HN 0.600 nan 8.150 nan 0.000 0.444 444 Q N -0.530 119.365 119.800 0.159 0.000 2.020 444 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 444 Q C 2.069 178.134 176.000 0.107 0.000 0.982 444 Q CA 1.550 57.434 55.803 0.135 0.000 0.838 444 Q CB -0.277 28.563 28.738 0.169 0.000 0.899 444 Q HN 0.633 nan 8.270 nan 0.000 0.423 445 L N 0.524 121.810 121.223 0.104 0.000 2.081 445 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 445 L C 2.404 179.310 176.870 0.061 0.000 1.080 445 L CA 1.919 56.806 54.840 0.080 0.000 0.754 445 L CB -0.327 41.775 42.059 0.071 0.000 0.893 445 L HN 0.550 nan 8.230 nan 0.000 0.433 446 T N -5.042 109.548 114.554 0.059 0.000 3.040 446 T HA 0.250 4.599 4.350 -0.002 0.000 0.250 446 T C 1.258 175.986 174.700 0.047 0.000 1.058 446 T CA 0.401 62.529 62.100 0.046 0.000 0.988 446 T CB 0.763 69.652 68.868 0.035 0.000 0.993 446 T HN 0.435 nan 8.240 nan 0.000 0.519 447 G N 1.897 110.732 108.800 0.058 0.000 2.132 447 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.228 447 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.228 447 G C 0.043 174.975 174.900 0.054 0.000 1.000 447 G CA 0.059 45.189 45.100 0.051 0.000 0.693 447 G HN 0.570 nan 8.290 nan 0.000 0.515 448 M N 0.621 120.266 119.600 0.075 0.000 2.232 448 M HA 0.290 4.768 4.480 -0.002 0.000 0.321 448 M C 0.743 177.081 176.300 0.065 0.000 1.101 448 M CA 0.732 56.084 55.300 0.085 0.000 1.181 448 M CB 0.238 32.929 32.600 0.152 0.000 1.432 448 M HN 0.102 nan 8.290 nan 0.000 0.457 449 T N 2.314 116.895 114.554 0.044 0.000 2.771 449 T HA 0.475 4.824 4.350 -0.002 0.000 0.291 449 T C -0.260 174.422 174.700 -0.031 0.000 0.954 449 T CA -0.759 61.341 62.100 0.000 0.000 1.045 449 T CB 0.565 69.426 68.868 -0.011 0.000 0.917 449 T HN 0.533 nan 8.240 nan 0.000 0.484 450 V N 1.634 121.491 119.914 -0.095 0.000 2.881 450 V HA 0.888 5.007 4.120 -0.002 0.000 0.316 450 V C -0.289 175.652 176.094 -0.254 0.000 1.070 450 V CA -0.674 61.489 62.300 -0.227 0.000 0.976 450 V CB 2.159 33.803 31.823 -0.298 0.000 1.038 450 V HN 0.749 nan 8.190 nan 0.000 0.446 451 T N 5.280 119.635 114.554 -0.332 0.000 2.906 451 T HA 0.534 4.883 4.350 -0.002 0.000 0.302 451 T C -0.454 174.002 174.700 -0.407 0.000 1.002 451 T CA -0.193 61.724 62.100 -0.305 0.000 0.988 451 T CB 0.680 69.415 68.868 -0.221 0.000 0.972 451 T HN 0.605 nan 8.240 nan 0.000 0.447 452 I N 4.446 124.704 120.570 -0.520 0.000 2.471 452 I HA 0.325 4.494 4.170 -0.002 0.000 0.286 452 I C 0.254 176.066 176.117 -0.508 0.000 1.079 452 I CA -0.447 60.415 61.300 -0.730 0.000 1.398 452 I CB 0.194 37.481 38.000 -1.187 0.000 1.403 452 I HN 0.599 nan 8.210 nan 0.000 0.530 453 I N 5.493 125.854 120.570 -0.350 0.000 2.389 453 I HA 0.413 4.582 4.170 -0.002 0.000 0.288 453 I C 0.229 176.266 176.117 -0.134 0.000 0.999 453 I CA -0.060 61.116 61.300 -0.208 0.000 1.129 453 I CB 1.799 39.713 38.000 -0.142 0.000 1.288 453 I HN 0.607 nan 8.210 nan 0.000 0.444 454 S N 3.619 119.247 115.700 -0.121 0.000 2.672 454 S HA 0.386 4.855 4.470 -0.002 0.000 0.271 454 S C 0.025 174.597 174.600 -0.047 0.000 1.171 454 S CA -0.640 57.521 58.200 -0.065 0.000 0.817 454 S CB 1.584 64.753 63.200 -0.051 0.000 1.150 454 S HN 0.709 nan 8.310 nan 0.000 0.478 455 N N -0.252 118.433 118.700 -0.025 0.000 2.402 455 N HA 0.085 4.824 4.740 -0.002 0.000 0.174 455 N C -0.262 175.250 175.510 0.004 0.000 1.027 455 N CA 0.802 53.844 53.050 -0.012 0.000 0.891 455 N CB 0.270 38.752 38.487 -0.007 0.000 1.016 455 N HN 0.683 nan 8.380 nan 0.000 0.439 456 T N -1.850 112.715 114.554 0.019 0.000 2.770 456 T HA 0.372 4.721 4.350 -0.002 0.000 0.283 456 T C 0.214 174.965 174.700 0.085 0.000 0.988 456 T CA -0.803 61.325 62.100 0.046 0.000 0.957 456 T CB 1.332 70.234 68.868 0.056 0.000 0.930 456 T HN 0.035 nan 8.240 nan 0.000 0.443 457 c N 2.914 121.568 118.600 0.090 0.000 2.974 457 c HA 0.355 4.924 4.570 -0.002 0.000 0.282 457 c C 1.474 175.684 174.090 0.199 0.000 1.292 457 c CA -0.540 55.887 56.329 0.164 0.000 1.710 457 c CB -1.741 40.813 42.510 0.073 0.000 2.036 457 c HN 1.006 nan 8.230 nan 0.000 0.629 458 S N 0.629 116.393 115.700 0.108 0.000 2.565 458 S HA 0.307 4.776 4.470 -0.002 0.000 0.276 458 S C 0.115 174.676 174.600 -0.065 0.000 1.326 458 S CA -0.083 58.136 58.200 0.032 0.000 1.045 458 S CB 0.876 64.092 63.200 0.026 0.000 0.918 458 S HN 0.400 nan 8.310 nan 0.000 0.505 459 S N 2.035 117.637 115.700 -0.164 0.000 2.561 459 S HA 0.369 4.838 4.470 -0.002 0.000 0.294 459 S C 1.596 176.092 174.600 -0.173 0.000 1.294 459 S CA 0.942 58.950 58.200 -0.320 0.000 1.055 459 S CB -0.834 62.245 63.200 -0.201 0.000 0.819 459 S HN 2.304 nan 8.310 nan 0.000 0.503 460 G N 3.050 111.744 108.800 -0.177 0.000 2.176 460 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.253 460 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.253 460 G C 0.213 175.283 174.900 0.284 0.000 0.979 460 G CA 0.267 45.420 45.100 0.088 0.000 0.641 460 G HN 0.935 nan 8.290 nan 0.000 0.530 461 S N 0.089 115.872 115.700 0.138 0.000 2.617 461 S HA 0.635 5.103 4.470 -0.002 0.000 0.269 461 S C 0.905 175.431 174.600 -0.123 0.000 1.292 461 S CA 0.094 58.397 58.200 0.173 0.000 1.010 461 S CB 1.552 64.851 63.200 0.166 0.000 0.944 461 S HN 1.229 nan 8.310 nan 0.000 0.536 462 G N 0.366 108.896 108.800 -0.449 0.000 2.476 462 G HA2 0.639 4.598 3.960 -0.002 0.000 0.286 462 G HA3 0.639 4.598 3.960 -0.002 0.000 0.286 462 G C -0.894 173.741 174.900 -0.441 0.000 1.177 462 G CA -0.601 43.741 45.100 -1.264 0.000 0.870 462 G HN 0.581 nan 8.290 nan 0.000 0.528 463 F N -1.613 117.994 119.950 -0.572 0.000 2.645 463 F HA 0.738 5.263 4.527 -0.002 0.000 0.310 463 F C -0.021 175.626 175.800 -0.255 0.000 1.102 463 F CA -1.094 56.710 58.000 -0.326 0.000 0.952 463 F CB 1.932 40.756 39.000 -0.293 0.000 1.326 463 F HN 0.687 nan 8.300 nan 0.000 0.456 464 A N 1.171 123.889 122.820 -0.171 0.000 2.596 464 A HA 0.430 4.749 4.320 -0.002 0.000 0.276 464 A C -0.581 176.984 177.584 -0.032 0.000 0.962 464 A CA -0.058 51.849 52.037 -0.216 0.000 1.010 464 A CB -0.197 18.689 19.000 -0.190 0.000 1.220 464 A HN 0.788 nan 8.150 nan 0.000 0.549 465 E N -0.178 120.087 120.200 0.107 0.000 2.275 465 E HA 0.570 4.918 4.350 -0.002 0.000 0.270 465 E C -1.930 174.688 176.600 0.030 0.000 0.882 465 E CA -0.476 55.951 56.400 0.044 0.000 0.758 465 E CB 2.618 32.311 29.700 -0.012 0.000 1.195 465 E HN 0.350 nan 8.360 nan 0.000 0.419 466 V N 3.591 123.469 119.914 -0.059 0.000 2.969 466 V HA 0.380 4.499 4.120 -0.002 0.000 0.304 466 V C -1.777 174.101 176.094 -0.361 0.000 1.192 466 V CA -0.462 61.678 62.300 -0.266 0.000 0.962 466 V CB 2.023 33.644 31.823 -0.337 0.000 1.045 466 V HN 0.800 nan 8.190 nan 0.000 0.428 467 Q N 4.057 123.617 119.800 -0.401 0.000 2.282 467 Q HA 0.643 4.982 4.340 -0.002 0.000 0.260 467 Q C -1.947 173.813 176.000 -0.401 0.000 0.964 467 Q CA -0.584 55.059 55.803 -0.267 0.000 0.880 467 Q CB 1.702 30.356 28.738 -0.140 0.000 1.286 467 Q HN 0.707 nan 8.270 nan 0.000 0.445 468 F N 2.697 122.630 119.950 -0.029 0.000 2.444 468 F HA 0.490 5.016 4.527 -0.002 0.000 0.342 468 F C 0.367 176.155 175.800 -0.021 0.000 1.121 468 F CA -0.702 57.285 58.000 -0.022 0.000 0.997 468 F CB 1.350 40.343 39.000 -0.012 0.000 1.130 468 F HN 0.469 nan 8.300 nan 0.000 0.454 469 N N 0.000 118.781 118.700 0.135 0.000 1.763 469 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 469 N CA 0.000 53.094 53.050 0.073 0.000 0.885 469 N CB 0.000 38.502 38.487 0.025 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667