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 1yij_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 Q N 1.476 121.267 119.800 -0.015 0.000 2.205 2 Q HA 0.810 5.150 4.340 0.000 0.000 0.249 2 Q C -1.323 174.654 176.000 -0.039 0.000 0.948 2 Q CA -0.465 55.317 55.803 -0.035 0.000 0.895 2 Q CB 2.543 31.277 28.738 -0.007 0.000 1.249 2 Q HN 0.856 nan 8.270 nan 0.000 0.458 3 M N 2.228 121.790 119.600 -0.063 0.000 2.322 3 M HA 0.328 4.808 4.480 0.000 0.000 0.285 3 M C -2.729 173.641 176.300 0.116 0.000 1.119 3 M CA -1.726 53.566 55.300 -0.013 0.000 0.953 3 M CB 2.801 35.349 32.600 -0.086 0.000 1.701 3 M HN 0.196 nan 8.290 nan 0.000 0.479 4 P HA 0.063 nan 4.420 nan 0.000 0.267 4 P C -0.508 177.046 177.300 0.423 0.000 1.205 4 P CA 0.135 63.401 63.100 0.277 0.000 0.765 4 P CB 0.938 32.801 31.700 0.271 0.000 0.828 5 R N 4.276 124.984 120.500 0.348 0.000 2.152 5 R HA -0.057 4.283 4.340 0.000 0.000 0.232 5 R C 0.509 176.913 176.300 0.172 0.000 1.117 5 R CA 1.489 57.753 56.100 0.272 0.000 0.981 5 R CB 0.073 30.446 30.300 0.121 0.000 0.870 5 R HN 0.494 nan 8.270 nan 0.000 0.451 6 R N -1.171 119.449 120.500 0.200 0.000 2.771 6 R HA 0.452 4.792 4.340 0.000 0.000 0.274 6 R C -1.389 175.064 176.300 0.254 0.000 0.987 6 R CA -0.632 55.528 56.100 0.100 0.000 0.908 6 R CB 1.995 32.328 30.300 0.055 0.000 1.213 6 R HN 0.097 nan 8.270 nan 0.000 0.468 7 F N -1.965 118.077 119.950 0.153 0.000 2.793 7 F HA 0.381 4.908 4.527 0.000 0.000 0.316 7 F C -1.756 174.155 175.800 0.184 0.000 1.147 7 F CA -1.369 56.721 58.000 0.150 0.000 0.930 7 F CB 0.877 39.963 39.000 0.144 0.000 1.277 7 F HN 0.210 nan 8.300 nan 0.000 0.443 8 N N 1.342 120.307 118.700 0.442 0.000 2.514 8 N HA 0.569 5.309 4.740 0.000 0.000 0.277 8 N C -0.535 175.253 175.510 0.463 0.000 1.126 8 N CA 0.307 53.575 53.050 0.363 0.000 0.978 8 N CB 1.703 40.378 38.487 0.313 0.000 1.106 8 N HN 0.899 nan 8.380 nan 0.000 0.461 9 T N 0.383 115.078 114.554 0.234 0.000 2.722 9 T HA 0.122 4.472 4.350 0.000 0.000 0.314 9 T C -1.600 172.776 174.700 -0.539 0.000 1.675 9 T CA -0.655 61.411 62.100 -0.055 0.000 1.003 9 T CB 0.004 68.981 68.868 0.182 0.000 1.602 9 T HN 0.315 nan 8.240 nan 0.000 0.496 10 Y N 1.709 121.458 120.300 -0.919 0.000 2.526 10 Y HA 0.443 4.993 4.550 0.000 0.000 0.330 10 Y C 0.448 176.107 175.900 -0.402 0.000 1.156 10 Y CA -0.078 57.614 58.100 -0.681 0.000 1.419 10 Y CB 0.301 38.508 38.460 -0.421 0.000 1.250 10 Y HN 0.725 nan 8.280 nan 0.000 0.540 11 C N 10.738 129.623 119.300 -0.693 0.000 2.239 11 C HA 0.409 4.869 4.460 0.000 0.000 0.323 11 C C -1.120 173.389 174.990 -0.802 0.000 1.205 11 C CA -2.345 56.431 59.018 -0.402 0.000 1.584 11 C CB 0.049 27.752 27.740 -0.062 0.000 2.201 11 C HN 0.835 nan 8.230 nan 0.000 0.475 12 P HA -0.144 nan 4.420 nan 0.000 0.225 12 P C 0.856 177.913 177.300 -0.404 0.000 1.148 12 P CA 1.582 64.401 63.100 -0.469 0.000 0.779 12 P CB 0.004 31.442 31.700 -0.437 0.000 0.780 13 H N -1.212 117.779 119.070 -0.133 0.000 2.344 13 H HA 0.085 4.641 4.556 0.000 0.000 0.307 13 H C 2.292 177.566 175.328 -0.090 0.000 1.057 13 H CA 0.661 56.667 56.048 -0.069 0.000 1.373 13 H CB -1.021 28.721 29.762 -0.033 0.000 1.421 13 H HN 0.171 nan 8.280 nan 0.000 0.532 14 C N 0.746 120.032 119.300 -0.024 0.000 2.435 14 C HA -0.048 4.412 4.460 0.000 0.000 0.279 14 C C 1.389 176.317 174.990 -0.104 0.000 1.321 14 C CA 0.645 59.627 59.018 -0.060 0.000 1.752 14 C CB -0.867 26.825 27.740 -0.080 0.000 1.959 14 C HN 0.713 nan 8.230 nan 0.000 0.500 15 N N 1.395 119.944 118.700 -0.252 0.000 2.815 15 N HA -0.164 4.576 4.740 0.000 0.000 0.249 15 N C -0.556 174.876 175.510 -0.129 0.000 1.114 15 N CA 1.431 54.355 53.050 -0.210 0.000 0.717 15 N CB -1.184 37.309 38.487 0.010 0.000 1.074 15 N HN 0.896 nan 8.380 nan 0.000 0.555 16 E N -1.223 118.812 120.200 -0.276 0.000 2.378 16 E HA 0.243 4.594 4.350 0.000 0.000 0.283 16 E C -1.207 175.391 176.600 -0.003 0.000 0.979 16 E CA -0.842 55.554 56.400 -0.007 0.000 0.795 16 E CB 0.416 30.137 29.700 0.035 0.000 1.221 16 E HN 0.159 nan 8.360 nan 0.000 0.428 17 H N 1.285 120.387 119.070 0.053 0.000 3.094 17 H HA 0.168 4.724 4.556 0.000 0.000 0.320 17 H C -0.468 174.910 175.328 0.084 0.000 1.000 17 H CA 1.192 57.302 56.048 0.102 0.000 1.413 17 H CB 0.636 30.483 29.762 0.140 0.000 1.405 17 H HN 0.418 nan 8.280 nan 0.000 0.586 18 Q N 1.002 120.907 119.800 0.175 0.000 2.575 18 Q HA 0.152 4.492 4.340 0.000 0.000 0.290 18 Q C -0.934 175.156 176.000 0.150 0.000 0.963 18 Q CA -0.934 54.933 55.803 0.107 0.000 0.783 18 Q CB 2.304 31.030 28.738 -0.021 0.000 1.467 18 Q HN 0.692 nan 8.270 nan 0.000 0.402 19 E N 1.287 121.518 120.200 0.052 0.000 2.299 19 E HA 0.072 4.422 4.350 0.000 0.000 0.272 19 E C -1.126 175.429 176.600 -0.076 0.000 1.043 19 E CA 0.181 56.604 56.400 0.039 0.000 0.895 19 E CB 0.410 30.119 29.700 0.015 0.000 1.011 19 E HN 0.372 nan 8.360 nan 0.000 0.432 20 H N 2.421 121.367 119.070 -0.206 0.000 2.567 20 H HA 0.299 4.855 4.556 0.000 0.000 0.345 20 H C -0.529 174.631 175.328 -0.281 0.000 1.169 20 H CA -0.701 55.220 56.048 -0.212 0.000 1.227 20 H CB 1.372 31.019 29.762 -0.192 0.000 1.607 20 H HN 0.511 nan 8.280 nan 0.000 0.534 21 E N 1.415 121.568 120.200 -0.078 0.000 2.195 21 E HA 0.472 4.822 4.350 0.000 0.000 0.271 21 E C -1.287 175.230 176.600 -0.137 0.000 0.923 21 E CA -0.904 55.430 56.400 -0.110 0.000 0.790 21 E CB 1.355 30.995 29.700 -0.099 0.000 1.155 21 E HN 0.314 nan 8.360 nan 0.000 0.402 22 V N 3.685 123.517 119.914 -0.136 0.000 2.398 22 V HA 0.389 4.509 4.120 0.000 0.000 0.286 22 V C -0.142 175.775 176.094 -0.295 0.000 1.026 22 V CA -0.558 61.638 62.300 -0.174 0.000 0.868 22 V CB 1.263 33.147 31.823 0.102 0.000 0.982 22 V HN 0.707 nan 8.190 nan 0.000 0.443 23 E N 3.444 123.485 120.200 -0.265 0.000 2.317 23 E HA 0.460 4.810 4.350 0.000 0.000 0.270 23 E C -1.017 175.504 176.600 -0.132 0.000 0.885 23 E CA -0.958 55.272 56.400 -0.284 0.000 0.760 23 E CB 2.062 31.639 29.700 -0.205 0.000 1.227 23 E HN 0.593 nan 8.360 nan 0.000 0.434 24 K N 1.923 122.276 120.400 -0.079 0.000 2.322 24 K HA 0.190 4.510 4.320 0.000 0.000 0.283 24 K C -0.571 176.013 176.600 -0.026 0.000 1.042 24 K CA -0.469 55.826 56.287 0.015 0.000 0.958 24 K CB 1.275 33.819 32.500 0.073 0.000 0.984 24 K HN 0.282 nan 8.250 nan 0.000 0.473 25 V N 5.125 125.028 119.914 -0.019 0.000 2.434 25 V HA -0.044 4.076 4.120 0.000 0.000 0.281 25 V C 0.730 176.816 176.094 -0.013 0.000 1.005 25 V CA 0.382 62.672 62.300 -0.016 0.000 1.089 25 V CB -0.469 31.351 31.823 -0.005 0.000 0.978 25 V HN 0.624 nan 8.190 nan 0.000 0.474 26 R N 3.425 123.914 120.500 -0.018 0.000 2.340 26 R HA 0.286 4.626 4.340 0.000 0.000 0.300 26 R C 0.392 176.687 176.300 -0.008 0.000 1.069 26 R CA -0.294 55.797 56.100 -0.014 0.000 0.984 26 R CB 0.757 31.045 30.300 -0.020 0.000 1.003 26 R HN 0.703 nan 8.270 nan 0.000 0.459 27 S N 1.381 117.079 115.700 -0.005 0.000 2.525 27 S HA 0.070 4.540 4.470 0.000 0.000 0.285 27 S C 0.621 175.221 174.600 -0.000 0.000 1.283 27 S CA -0.431 57.769 58.200 -0.000 0.000 1.072 27 S CB 1.051 64.251 63.200 0.001 0.000 0.867 27 S HN 0.721 nan 8.310 nan 0.000 0.492 28 G N 2.094 110.896 108.800 0.003 0.000 2.572 28 G HA2 0.361 4.321 3.960 0.000 0.000 0.261 28 G HA3 0.361 4.321 3.960 0.000 0.000 0.261 28 G C -0.181 174.722 174.900 0.005 0.000 1.197 28 G CA -0.629 44.473 45.100 0.004 0.000 0.870 28 G HN 0.641 nan 8.290 nan 0.000 0.548 29 R N -0.055 120.447 120.500 0.003 0.000 2.457 29 R HA 0.225 4.565 4.340 0.000 0.000 0.284 29 R C 0.238 176.541 176.300 0.006 0.000 1.024 29 R CA -0.378 55.724 56.100 0.003 0.000 1.025 29 R CB 0.708 31.008 30.300 0.000 0.000 1.063 29 R HN 0.611 nan 8.270 nan 0.000 0.493 30 Q N 0.468 120.272 119.800 0.006 0.000 2.306 30 Q HA 0.076 4.416 4.340 0.000 0.000 0.241 30 Q C 0.866 176.869 176.000 0.005 0.000 0.948 30 Q CA 0.036 55.844 55.803 0.009 0.000 0.886 30 Q CB 1.569 30.312 28.738 0.009 0.000 1.227 30 Q HN 0.775 nan 8.270 nan 0.000 0.457 31 T N -2.601 111.957 114.554 0.007 0.000 3.044 31 T HA 0.156 4.506 4.350 0.000 0.000 0.255 31 T C 1.238 175.937 174.700 -0.002 0.000 1.073 31 T CA 0.425 62.527 62.100 0.004 0.000 1.125 31 T CB 0.043 68.917 68.868 0.009 0.000 0.908 31 T HN 0.945 nan 8.240 nan 0.000 0.480 32 G N 1.414 110.212 108.800 -0.003 0.000 2.147 32 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 32 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 32 G C 0.475 175.364 174.900 -0.019 0.000 1.005 32 G CA 0.526 45.616 45.100 -0.017 0.000 0.713 32 G HN 0.553 nan 8.290 nan 0.000 0.515 33 M N -1.417 118.181 119.600 -0.003 0.000 2.300 33 M HA 0.257 4.737 4.480 0.000 0.000 0.313 33 M C 0.851 177.168 176.300 0.028 0.000 0.988 33 M CA -0.198 55.104 55.300 0.004 0.000 1.012 33 M CB 0.573 33.180 32.600 0.011 0.000 1.586 33 M HN 0.014 nan 8.290 nan 0.000 0.562 34 K N 0.110 120.532 120.400 0.038 0.000 2.276 34 K HA -0.058 4.262 4.320 0.000 0.000 0.259 34 K C 0.336 177.001 176.600 0.107 0.000 1.001 34 K CA -0.003 56.337 56.287 0.089 0.000 0.927 34 K CB 0.271 32.827 32.500 0.095 0.000 0.969 34 K HN 0.179 nan 8.250 nan 0.000 0.490 35 W N 2.549 123.860 121.300 0.018 0.000 2.305 35 W HA -0.263 4.397 4.660 0.000 0.000 0.308 35 W C 1.422 177.962 176.519 0.035 0.000 1.226 35 W CA 1.427 58.785 57.345 0.023 0.000 1.253 35 W CB -0.270 29.207 29.460 0.029 0.000 1.146 35 W HN 0.629 nan 8.180 nan 0.000 0.507 36 I N 1.386 121.886 120.570 -0.118 0.000 2.286 36 I HA -0.304 3.866 4.170 0.000 0.000 0.248 36 I C 1.975 177.900 176.117 -0.319 0.000 1.115 36 I CA 2.162 63.260 61.300 -0.338 0.000 1.392 36 I CB -0.706 37.307 38.000 0.021 0.000 1.065 36 I HN -0.008 nan 8.210 nan 0.000 0.418 37 D N 0.223 120.507 120.400 -0.195 0.000 2.144 37 D HA -0.162 4.478 4.640 0.000 0.000 0.200 37 D C 2.260 178.398 176.300 -0.270 0.000 0.978 37 D CA 1.107 54.994 54.000 -0.188 0.000 0.833 37 D CB -0.207 40.535 40.800 -0.098 0.000 0.961 37 D HN 0.446 nan 8.370 nan 0.000 0.470 38 R N 0.586 120.915 120.500 -0.284 0.000 2.115 38 R HA -0.056 4.284 4.340 0.000 0.000 0.226 38 R C 2.343 178.415 176.300 -0.379 0.000 1.100 38 R CA 0.576 56.515 56.100 -0.267 0.000 0.980 38 R CB -0.191 30.005 30.300 -0.173 0.000 0.875 38 R HN 0.241 nan 8.270 nan 0.000 0.445 39 Q N 1.186 120.631 119.800 -0.592 0.000 2.119 39 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 39 Q C 2.204 177.795 176.000 -0.681 0.000 0.972 39 Q CA 1.239 56.709 55.803 -0.555 0.000 0.847 39 Q CB 0.087 28.390 28.738 -0.725 0.000 0.903 39 Q HN 0.206 nan 8.270 nan 0.000 0.433 40 R N 0.301 120.209 120.500 -0.988 0.000 2.073 40 R HA -0.173 4.167 4.340 0.000 0.000 0.234 40 R C 1.814 177.657 176.300 -0.762 0.000 1.134 40 R CA 1.915 57.099 56.100 -1.526 0.000 0.952 40 R CB -0.012 29.685 30.300 -1.004 0.000 0.850 40 R HN 0.342 nan 8.270 nan 0.000 0.433 41 E N -0.257 119.667 120.200 -0.461 0.000 2.047 41 E HA -0.176 4.174 4.350 0.000 0.000 0.191 41 E C 2.260 178.725 176.600 -0.225 0.000 0.987 41 E CA 0.854 57.087 56.400 -0.278 0.000 0.799 41 E CB -0.108 29.473 29.700 -0.197 0.000 0.752 41 E HN 0.272 nan 8.360 nan 0.000 0.449 42 R N 0.774 121.142 120.500 -0.221 0.000 2.082 42 R HA -0.111 4.229 4.340 0.000 0.000 0.234 42 R C 1.568 177.803 176.300 -0.109 0.000 1.136 42 R CA 1.554 57.572 56.100 -0.136 0.000 0.935 42 R CB -0.127 30.107 30.300 -0.111 0.000 0.842 42 R HN 0.096 nan 8.270 nan 0.000 0.430 43 N N 0.068 118.688 118.700 -0.133 0.000 2.521 43 N HA -0.006 4.734 4.740 0.000 0.000 0.188 43 N C -0.471 175.028 175.510 -0.017 0.000 1.146 43 N CA 0.399 53.431 53.050 -0.029 0.000 0.893 43 N CB 0.450 38.998 38.487 0.102 0.000 0.975 43 N HN -0.022 nan 8.380 nan 0.000 0.451 44 S N -0.367 115.270 115.700 -0.105 0.000 2.475 44 S HA 0.708 5.178 4.470 0.000 0.000 0.281 44 S C 0.721 175.300 174.600 -0.035 0.000 1.198 44 S CA -0.604 57.562 58.200 -0.056 0.000 1.063 44 S CB 1.657 64.787 63.200 -0.116 0.000 0.972 44 S HN 0.405 nan 8.310 nan 0.000 0.486 45 G N 1.875 110.672 108.800 -0.005 0.000 2.933 45 G HA2 0.523 4.483 3.960 0.000 0.000 0.203 45 G HA3 0.523 4.483 3.960 0.000 0.000 0.203 45 G C -0.860 174.041 174.900 0.002 0.000 1.170 45 G CA -0.843 44.254 45.100 -0.006 0.000 0.880 45 G HN 0.614 nan 8.290 nan 0.000 0.573 46 I N 2.030 122.602 120.570 0.003 0.000 2.648 46 I HA 0.385 4.555 4.170 0.000 0.000 0.284 46 I C 1.293 177.416 176.117 0.010 0.000 1.153 46 I CA 1.455 62.758 61.300 0.005 0.000 1.426 46 I CB 0.219 38.221 38.000 0.004 0.000 1.381 46 I HN 1.201 nan 8.210 nan 0.000 0.571 47 G N 5.158 113.963 108.800 0.009 0.000 2.642 47 G HA2 -0.311 3.649 3.960 0.000 0.000 0.231 47 G HA3 -0.311 3.649 3.960 0.000 0.000 0.231 47 G C -0.238 174.673 174.900 0.018 0.000 1.338 47 G CA -0.239 44.868 45.100 0.012 0.000 0.883 47 G HN 0.877 nan 8.290 nan 0.000 0.570 48 N N 0.610 119.321 118.700 0.019 0.000 2.407 48 N HA 0.268 5.008 4.740 0.000 0.000 0.250 48 N C 0.488 176.021 175.510 0.039 0.000 1.236 48 N CA 0.711 53.776 53.050 0.024 0.000 0.879 48 N CB 0.419 38.917 38.487 0.017 0.000 1.088 48 N HN 0.428 nan 8.380 nan 0.000 0.450 49 D N 2.521 122.956 120.400 0.058 0.000 2.427 49 D HA 0.192 4.832 4.640 0.000 0.000 0.224 49 D C 1.255 177.620 176.300 0.109 0.000 1.157 49 D CA 0.515 54.578 54.000 0.105 0.000 0.828 49 D CB -0.380 40.508 40.800 0.147 0.000 0.974 49 D HN 0.767 nan 8.370 nan 0.000 0.498 50 G N 3.008 111.831 108.800 0.039 0.000 2.583 50 G HA2 -0.454 3.506 3.960 0.000 0.000 0.292 50 G HA3 -0.454 3.506 3.960 0.000 0.000 0.292 50 G C 1.216 176.064 174.900 -0.086 0.000 1.203 50 G CA 0.783 45.872 45.100 -0.018 0.000 0.987 50 G HN 0.394 nan 8.290 nan 0.000 0.554 51 K N -0.121 120.141 120.400 -0.230 0.000 2.113 51 K HA -0.009 4.311 4.320 0.000 0.000 0.208 51 K C 2.246 178.629 176.600 -0.362 0.000 1.047 51 K CA 2.458 58.529 56.287 -0.361 0.000 0.928 51 K CB -0.401 31.758 32.500 -0.567 0.000 0.716 51 K HN 0.454 nan 8.250 nan 0.000 0.446 52 F N 1.595 121.530 119.950 -0.025 0.000 2.771 52 F HA 0.044 4.571 4.527 0.000 0.000 0.299 52 F C 1.578 177.364 175.800 -0.024 0.000 1.177 52 F CA 0.145 58.126 58.000 -0.032 0.000 1.450 52 F CB 0.269 39.240 39.000 -0.047 0.000 1.114 52 F HN 0.024 nan 8.300 nan 0.000 0.587 53 S N -1.094 114.653 115.700 0.078 0.000 2.540 53 S HA 0.102 4.572 4.470 0.000 0.000 0.218 53 S C 0.763 175.376 174.600 0.021 0.000 0.977 53 S CA -0.268 57.963 58.200 0.052 0.000 0.918 53 S CB 0.097 63.318 63.200 0.036 0.000 0.806 53 S HN 0.158 nan 8.310 nan 0.000 0.496 54 K N 1.714 122.114 120.400 -0.000 0.000 2.168 54 K HA 0.406 4.726 4.320 0.000 0.000 0.258 54 K C -0.098 176.504 176.600 0.004 0.000 1.010 54 K CA -0.303 55.978 56.287 -0.010 0.000 0.929 54 K CB 0.963 33.441 32.500 -0.035 0.000 0.998 54 K HN 0.108 nan 8.250 nan 0.000 0.479 55 V N -1.139 118.776 119.914 0.002 0.000 3.046 55 V HA 0.485 4.606 4.120 0.000 0.000 0.316 55 V C -2.450 173.646 176.094 0.003 0.000 1.104 55 V CA -2.320 59.984 62.300 0.006 0.000 1.006 55 V CB 0.747 32.574 31.823 0.006 0.000 1.058 55 V HN 0.635 nan 8.190 nan 0.000 0.440 56 P HA 0.218 nan 4.420 nan 0.000 0.263 56 P C 0.683 177.984 177.300 0.002 0.000 1.168 56 P CA 1.120 64.222 63.100 0.004 0.000 0.759 56 P CB 0.066 31.769 31.700 0.006 0.000 0.782 57 G N 1.518 110.319 108.800 0.001 0.000 2.522 57 G HA2 0.428 4.388 3.960 0.000 0.000 0.223 57 G HA3 0.428 4.388 3.960 0.000 0.000 0.223 57 G C 0.446 175.346 174.900 -0.000 0.000 1.565 57 G CA 0.128 45.227 45.100 -0.000 0.000 1.053 57 G HN 0.703 nan 8.290 nan 0.000 0.547 58 G N -2.026 106.774 108.800 -0.000 0.000 3.212 58 G HA2 0.557 4.517 3.960 0.000 0.000 0.188 58 G HA3 0.557 4.517 3.960 0.000 0.000 0.188 58 G C -1.429 173.470 174.900 -0.001 0.000 1.254 58 G CA -0.371 44.728 45.100 -0.000 0.000 0.957 58 G HN 0.439 nan 8.290 nan 0.000 0.596 59 D N -0.301 120.098 120.400 -0.001 0.000 2.671 59 D HA 0.421 5.061 4.640 0.000 0.000 0.232 59 D C -0.840 175.459 176.300 -0.002 0.000 1.114 59 D CA -0.511 53.487 54.000 -0.003 0.000 0.858 59 D CB 2.862 43.659 40.800 -0.004 0.000 1.544 59 D HN 0.100 nan 8.370 nan 0.000 0.471 60 K N 1.854 122.252 120.400 -0.003 0.000 2.144 60 K HA 0.275 4.595 4.320 0.000 0.000 0.270 60 K C -1.325 175.273 176.600 -0.003 0.000 1.005 60 K CA -1.452 54.834 56.287 -0.002 0.000 0.932 60 K CB 0.810 33.309 32.500 -0.003 0.000 1.021 60 K HN 0.058 nan 8.250 nan 0.000 0.462 61 P HA -0.137 nan 4.420 nan 0.000 0.217 61 P C -0.501 176.797 177.300 -0.004 0.000 1.148 61 P CA 1.241 64.341 63.100 -0.001 0.000 0.834 61 P CB 0.275 31.976 31.700 0.002 0.000 0.783 62 T N 0.334 114.885 114.554 -0.006 0.000 2.952 62 T HA 0.320 4.670 4.350 0.000 0.000 0.305 62 T C -0.357 174.330 174.700 -0.021 0.000 1.064 62 T CA -0.836 61.257 62.100 -0.013 0.000 1.008 62 T CB 2.405 71.270 68.868 -0.005 0.000 1.078 62 T HN -0.156 nan 8.240 nan 0.000 0.459 63 K N 1.989 122.366 120.400 -0.037 0.000 2.095 63 K HA 0.519 4.839 4.320 0.000 0.000 0.252 63 K C 0.164 176.714 176.600 -0.084 0.000 0.977 63 K CA -0.757 55.500 56.287 -0.049 0.000 0.900 63 K CB 1.695 34.165 32.500 -0.051 0.000 1.060 63 K HN 0.460 nan 8.250 nan 0.000 0.449 64 K N 0.574 120.921 120.400 -0.089 0.000 2.117 64 K HA 0.172 4.492 4.320 0.000 0.000 0.240 64 K C -0.010 176.448 176.600 -0.237 0.000 1.031 64 K CA -0.278 55.922 56.287 -0.146 0.000 0.909 64 K CB 0.498 32.949 32.500 -0.082 0.000 1.097 64 K HN 0.351 nan 8.250 nan 0.000 0.492 65 T N 1.620 115.926 114.554 -0.414 0.000 2.752 65 T HA 0.015 4.365 4.350 0.000 0.000 0.295 65 T C -0.612 173.933 174.700 -0.259 0.000 0.923 65 T CA 0.114 61.905 62.100 -0.516 0.000 1.112 65 T CB 0.109 68.267 68.868 -1.184 0.000 0.884 65 T HN 0.346 nan 8.240 nan 0.000 0.525 66 D N 4.902 125.204 120.400 -0.162 0.000 2.485 66 D HA 0.385 5.025 4.640 0.000 0.000 0.256 66 D C -0.497 175.779 176.300 -0.039 0.000 1.141 66 D CA -0.314 53.647 54.000 -0.066 0.000 0.942 66 D CB -0.110 40.662 40.800 -0.047 0.000 1.003 66 D HN 0.384 nan 8.370 nan 0.000 0.507 67 L N 1.395 122.609 121.223 -0.015 0.000 2.303 67 L HA 0.587 4.927 4.340 0.000 0.000 0.266 67 L C 0.390 177.238 176.870 -0.036 0.000 1.011 67 L CA -1.076 53.733 54.840 -0.052 0.000 0.818 67 L CB 2.007 43.972 42.059 -0.157 0.000 1.326 67 L HN -0.120 nan 8.230 nan 0.000 0.435 68 K N 0.840 121.155 120.400 -0.142 0.000 2.292 68 K HA 0.494 4.814 4.320 0.000 0.000 0.257 68 K C -1.803 174.655 176.600 -0.237 0.000 0.940 68 K CA -0.659 55.582 56.287 -0.076 0.000 0.811 68 K CB 1.933 34.404 32.500 -0.049 0.000 1.120 68 K HN 0.287 nan 8.250 nan 0.000 0.428 69 Y N 1.981 122.170 120.300 -0.186 0.000 2.402 69 Y HA 0.291 4.841 4.550 0.000 0.000 0.332 69 Y C 0.130 176.025 175.900 -0.008 0.000 0.960 69 Y CA -0.751 57.233 58.100 -0.193 0.000 1.228 69 Y CB 1.020 39.136 38.460 -0.574 0.000 1.120 69 Y HN 0.193 nan 8.280 nan 0.000 0.491 70 R N 1.989 122.561 120.500 0.119 0.000 2.207 70 R HA 0.290 4.630 4.340 0.000 0.000 0.334 70 R C -0.565 175.711 176.300 -0.040 0.000 1.013 70 R CA -0.591 55.555 56.100 0.077 0.000 0.858 70 R CB 1.101 31.391 30.300 -0.016 0.000 1.094 70 R HN 0.749 nan 8.270 nan 0.000 0.457 71 C N 3.910 123.120 119.300 -0.150 0.000 2.663 71 C HA 0.116 4.576 4.460 0.000 0.000 0.398 71 C C 2.039 176.845 174.990 -0.307 0.000 1.356 71 C CA -0.332 58.331 59.018 -0.591 0.000 1.629 71 C CB -0.942 26.583 27.740 -0.359 0.000 2.402 71 C HN 1.023 nan 8.230 nan 0.000 0.598 72 G N 3.646 112.265 108.800 -0.302 0.000 2.516 72 G HA2 -0.231 3.729 3.960 0.000 0.000 0.221 72 G HA3 -0.231 3.729 3.960 0.000 0.000 0.221 72 G C 1.391 176.221 174.900 -0.116 0.000 1.107 72 G CA 1.340 46.345 45.100 -0.158 0.000 0.747 72 G HN 0.919 nan 8.290 nan 0.000 0.567 73 E N -0.757 119.366 120.200 -0.129 0.000 2.134 73 E HA -0.060 4.290 4.350 0.000 0.000 0.194 73 E C 2.525 179.084 176.600 -0.068 0.000 0.937 73 E CA 0.758 57.109 56.400 -0.082 0.000 0.874 73 E CB -0.356 29.303 29.700 -0.068 0.000 0.853 73 E HN 0.347 nan 8.360 nan 0.000 0.471 74 C N -0.354 118.902 119.300 -0.072 0.000 2.500 74 C HA 0.519 4.979 4.460 0.000 0.000 0.273 74 C C 1.966 176.923 174.990 -0.055 0.000 1.428 74 C CA 0.287 59.273 59.018 -0.053 0.000 1.766 74 C CB -0.783 26.935 27.740 -0.037 0.000 1.817 74 C HN 0.687 nan 8.230 nan 0.000 0.543 75 G N 0.705 109.467 108.800 -0.063 0.000 2.212 75 G HA2 -0.248 3.712 3.960 0.000 0.000 0.266 75 G HA3 -0.248 3.712 3.960 0.000 0.000 0.266 75 G C 0.034 174.911 174.900 -0.038 0.000 0.978 75 G CA 0.529 45.596 45.100 -0.054 0.000 0.632 75 G HN 0.722 nan 8.290 nan 0.000 0.537 76 K N 0.797 121.179 120.400 -0.031 0.000 2.185 76 K HA 0.679 4.999 4.320 0.000 0.000 0.271 76 K C 0.521 177.201 176.600 0.134 0.000 1.013 76 K CA 0.175 56.447 56.287 -0.025 0.000 0.943 76 K CB 1.506 33.878 32.500 -0.214 0.000 0.998 76 K HN 0.461 nan 8.250 nan 0.000 0.468 77 A N 2.331 125.243 122.820 0.154 0.000 2.288 77 A HA 0.529 4.849 4.320 0.000 0.000 0.328 77 A C -0.815 177.014 177.584 0.408 0.000 1.123 77 A CA -0.581 51.600 52.037 0.240 0.000 0.861 77 A CB 0.696 19.763 19.000 0.113 0.000 1.272 77 A HN 0.964 nan 8.150 nan 0.000 0.490 78 H N -0.934 118.306 119.070 0.283 0.000 3.016 78 H HA 0.675 5.231 4.556 0.000 0.000 0.362 78 H C -2.062 173.400 175.328 0.224 0.000 1.233 78 H CA -0.914 55.264 56.048 0.216 0.000 1.124 78 H CB 0.639 30.444 29.762 0.072 0.000 1.850 78 H HN 0.509 nan 8.280 nan 0.000 0.549 79 L N 1.544 122.864 121.223 0.163 0.000 2.334 79 L HA 0.655 4.995 4.340 0.000 0.000 0.272 79 L C 0.381 177.324 176.870 0.122 0.000 1.020 79 L CA -0.875 54.048 54.840 0.140 0.000 0.812 79 L CB 1.771 43.909 42.059 0.132 0.000 1.264 79 L HN 0.517 nan 8.230 nan 0.000 0.439 80 R N -0.001 120.568 120.500 0.116 0.000 2.888 80 R HA 0.375 4.715 4.340 0.000 0.000 0.264 80 R C -0.972 175.411 176.300 0.140 0.000 1.045 80 R CA -1.006 55.135 56.100 0.070 0.000 0.962 80 R CB 2.035 32.277 30.300 -0.098 0.000 1.210 80 R HN 0.534 nan 8.270 nan 0.000 0.479 81 E N -0.000 120.279 120.200 0.132 0.000 2.404 81 E HA 0.165 4.515 4.350 0.000 0.000 0.261 81 E C -0.319 176.419 176.600 0.229 0.000 1.074 81 E CA -0.015 56.472 56.400 0.145 0.000 0.917 81 E CB 0.903 30.678 29.700 0.127 0.000 0.965 81 E HN 0.659 nan 8.360 nan 0.000 0.433 82 G N 2.184 111.083 108.800 0.165 0.000 2.552 82 G HA2 0.519 4.479 3.960 0.000 0.000 0.324 82 G HA3 0.519 4.479 3.960 0.000 0.000 0.324 82 G C -1.653 173.378 174.900 0.218 0.000 1.217 82 G CA -0.753 44.405 45.100 0.097 0.000 0.989 82 G HN 0.654 nan 8.290 nan 0.000 0.490 83 W N -0.683 120.638 121.300 0.035 0.000 3.032 83 W HA 0.697 5.357 4.660 0.000 0.000 0.335 83 W C -0.230 176.295 176.519 0.011 0.000 1.154 83 W CA -1.593 55.763 57.345 0.018 0.000 1.204 83 W CB 1.085 30.552 29.460 0.012 0.000 1.416 83 W HN 0.466 nan 8.180 nan 0.000 0.521 84 R N 2.345 122.903 120.500 0.097 0.000 2.502 84 R HA 0.400 4.740 4.340 0.000 0.000 0.292 84 R C -0.378 175.941 176.300 0.031 0.000 0.998 84 R CA 0.742 56.852 56.100 0.016 0.000 1.056 84 R CB 0.310 30.644 30.300 0.057 0.000 0.939 84 R HN 0.647 nan 8.270 nan 0.000 0.411 85 A N 2.032 124.810 122.820 -0.070 0.000 2.497 85 A HA 0.385 4.705 4.320 0.000 0.000 0.280 85 A C 0.845 178.401 177.584 -0.047 0.000 1.065 85 A CA -0.390 51.626 52.037 -0.035 0.000 0.781 85 A CB 1.473 20.406 19.000 -0.112 0.000 1.289 85 A HN 0.792 nan 8.150 nan 0.000 0.415 86 G N 1.105 109.898 108.800 -0.012 0.000 2.505 86 G HA2 -0.046 3.914 3.960 0.000 0.000 0.220 86 G HA3 -0.046 3.914 3.960 0.000 0.000 0.220 86 G C 0.834 175.717 174.900 -0.029 0.000 1.145 86 G CA 1.439 46.529 45.100 -0.016 0.000 0.761 86 G HN 0.841 nan 8.290 nan 0.000 0.571 87 R N -1.592 118.889 120.500 -0.031 0.000 2.668 87 R HA 0.580 4.920 4.340 0.000 0.000 0.272 87 R C -2.357 173.904 176.300 -0.065 0.000 1.019 87 R CA -0.852 55.223 56.100 -0.042 0.000 0.894 87 R CB 1.545 31.830 30.300 -0.024 0.000 1.228 87 R HN 0.116 nan 8.270 nan 0.000 0.460 88 L N 2.338 123.499 121.223 -0.103 0.000 2.439 88 L HA 0.485 4.825 4.340 0.000 0.000 0.270 88 L C -1.489 175.238 176.870 -0.237 0.000 0.972 88 L CA -0.049 54.677 54.840 -0.190 0.000 0.836 88 L CB 2.017 43.913 42.059 -0.272 0.000 1.255 88 L HN 0.660 nan 8.230 nan 0.000 0.404 89 E N 4.386 124.435 120.200 -0.253 0.000 2.248 89 E HA 0.459 4.809 4.350 0.000 0.000 0.267 89 E C -1.439 175.010 176.600 -0.252 0.000 0.877 89 E CA -0.635 55.668 56.400 -0.162 0.000 0.759 89 E CB 1.978 31.661 29.700 -0.029 0.000 1.182 89 E HN 0.310 nan 8.360 nan 0.000 0.418 90 F N 1.125 121.095 119.950 0.032 0.000 2.371 90 F HA 0.209 4.736 4.527 0.000 0.000 0.329 90 F C 0.810 176.635 175.800 0.043 0.000 1.107 90 F CA -0.577 57.449 58.000 0.044 0.000 1.137 90 F CB 0.856 39.876 39.000 0.035 0.000 1.214 90 F HN 0.171 nan 8.300 nan 0.000 0.536 91 Q N 2.757 122.695 119.800 0.231 0.000 2.398 91 Q HA 0.336 4.676 4.340 0.000 0.000 0.251 91 Q C -0.584 175.503 176.000 0.146 0.000 0.999 91 Q CA -0.439 55.452 55.803 0.147 0.000 0.874 91 Q CB 1.366 30.168 28.738 0.107 0.000 1.215 91 Q HN 0.708 nan 8.270 nan 0.000 0.470 92 E N 0.000 120.268 120.200 0.114 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.449 56.400 0.081 0.000 0.976 92 E CB 0.000 29.744 29.700 0.073 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440