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 2b9n_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQTE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.507 177.584 -0.128 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 3 H N -0.228 118.841 119.070 -0.001 0.000 3.681 3 H HA 0.746 5.302 4.556 0.000 0.000 0.332 3 H C -0.369 174.958 175.328 -0.002 0.000 1.668 3 H CA -0.469 55.578 56.048 -0.002 0.000 1.170 3 H CB 0.797 30.558 29.762 -0.002 0.000 1.645 3 H HN 0.369 nan 8.280 nan 0.000 0.703 4 K N 0.252 120.752 120.400 0.166 0.000 2.400 4 K HA 0.491 4.811 4.320 0.000 0.000 0.246 4 K C -0.966 175.671 176.600 0.062 0.000 0.995 4 K CA -0.769 55.565 56.287 0.078 0.000 0.840 4 K CB 1.955 34.486 32.500 0.052 0.000 1.293 4 K HN 0.376 nan 8.250 nan 0.000 0.445 5 K N -0.369 120.052 120.400 0.036 0.000 2.502 5 K HA 0.552 4.872 4.320 0.000 0.000 0.252 5 K C 0.144 176.753 176.600 0.015 0.000 1.043 5 K CA -1.060 55.240 56.287 0.022 0.000 0.999 5 K CB 1.299 33.809 32.500 0.017 0.000 1.343 5 K HN 0.687 nan 8.250 nan 0.000 0.513 6 G N -0.991 107.814 108.800 0.009 0.000 3.247 6 G HA2 0.287 4.247 3.960 0.000 0.000 0.199 6 G HA3 0.287 4.247 3.960 0.000 0.000 0.199 6 G C -0.126 174.777 174.900 0.004 0.000 1.172 6 G CA -0.598 44.505 45.100 0.006 0.000 0.844 6 G HN 0.288 nan 8.290 nan 0.000 0.619 7 V N 0.224 120.139 119.914 0.002 0.000 3.676 7 V HA -0.207 3.913 4.120 0.000 0.000 0.172 7 V C 1.392 177.487 176.094 0.003 0.000 0.558 7 V CA 1.775 64.076 62.300 0.002 0.000 1.026 7 V CB -1.365 30.459 31.823 0.001 0.000 1.133 7 V HN 1.408 nan 8.190 nan 0.000 0.994 8 G N -1.008 107.795 108.800 0.004 0.000 4.424 8 G HA2 0.364 4.324 3.960 0.000 0.000 0.287 8 G HA3 0.364 4.324 3.960 0.000 0.000 0.287 8 G C 0.873 175.775 174.900 0.004 0.000 1.023 8 G CA 0.965 46.068 45.100 0.004 0.000 0.790 8 G HN 0.879 nan 8.290 nan 0.000 0.468 9 S N 1.645 117.347 115.700 0.003 0.000 2.456 9 S HA -0.402 4.068 4.470 0.000 0.000 0.359 9 S C 1.569 176.171 174.600 0.003 0.000 1.227 9 S CA 2.340 60.541 58.200 0.003 0.000 1.598 9 S CB -1.752 61.450 63.200 0.002 0.000 1.444 9 S HN 2.073 nan 8.310 nan 0.000 0.483 10 S N 1.111 116.813 115.700 0.003 0.000 4.536 10 S HA -0.112 4.358 4.470 0.000 0.000 0.236 10 S C -0.188 174.413 174.600 0.003 0.000 0.535 10 S CA 1.005 59.207 58.200 0.003 0.000 1.258 10 S CB -1.207 61.994 63.200 0.003 0.000 2.224 10 S HN 0.869 nan 8.310 nan 0.000 0.323 11 K N 1.470 121.871 120.400 0.003 0.000 3.200 11 K HA 0.176 4.496 4.320 0.000 0.000 0.179 11 K C -0.384 176.217 176.600 0.002 0.000 1.153 11 K CA -0.736 55.552 56.287 0.002 0.000 0.836 11 K CB 0.460 32.961 32.500 0.003 0.000 1.051 11 K HN 0.568 nan 8.250 nan 0.000 0.594 12 N N 0.808 119.509 118.700 0.002 0.000 2.142 12 N HA -0.113 4.627 4.740 0.000 0.000 0.235 12 N C 0.391 175.902 175.510 0.001 0.000 1.248 12 N CA 1.099 54.150 53.050 0.001 0.000 0.855 12 N CB 0.419 38.907 38.487 0.001 0.000 1.079 12 N HN 0.542 nan 8.380 nan 0.000 0.454 13 G N -0.966 107.835 108.800 0.001 0.000 2.511 13 G HA2 0.650 4.610 3.960 0.000 0.000 0.318 13 G HA3 0.650 4.610 3.960 0.000 0.000 0.318 13 G C -0.108 174.793 174.900 0.001 0.000 1.210 13 G CA -0.544 44.557 45.100 0.001 0.000 0.969 13 G HN 0.593 nan 8.290 nan 0.000 0.484 14 R N -0.403 120.097 120.500 0.001 0.000 2.745 14 R HA 0.708 5.048 4.340 0.000 0.000 0.214 14 R C -1.055 175.245 176.300 0.001 0.000 1.456 14 R CA -0.936 55.164 56.100 0.001 0.000 0.974 14 R CB -0.577 29.723 30.300 -0.000 0.000 2.210 14 R HN 0.311 nan 8.270 nan 0.000 0.520 15 D N -1.186 119.214 120.400 0.001 0.000 2.272 15 D HA 0.535 5.175 4.640 0.000 0.000 0.247 15 D C -0.363 175.938 176.300 0.001 0.000 0.990 15 D CA -0.329 53.672 54.000 0.001 0.000 0.931 15 D CB 1.735 42.535 40.800 -0.000 0.000 1.195 15 D HN 0.683 nan 8.370 nan 0.000 0.477 16 S N 0.480 116.180 115.700 0.001 0.000 3.516 16 S HA 0.670 5.140 4.470 0.000 0.000 0.288 16 S C -0.663 173.937 174.600 -0.001 0.000 1.051 16 S CA -0.558 57.642 58.200 0.001 0.000 1.109 16 S CB 1.301 64.502 63.200 0.003 0.000 1.338 16 S HN 0.309 nan 8.310 nan 0.000 0.743 17 N N 1.817 120.515 118.700 -0.003 0.000 3.884 17 N HA 0.238 4.978 4.740 0.000 0.000 0.110 17 N C -3.075 172.426 175.510 -0.014 0.000 0.959 17 N CA -0.307 52.739 53.050 -0.006 0.000 2.629 17 N CB 0.137 38.618 38.487 -0.009 0.000 1.472 17 N HN 0.651 nan 8.380 nan 0.000 0.776 18 P HA 0.579 nan 4.420 nan 0.000 0.276 18 P C -0.385 176.898 177.300 -0.028 0.000 1.261 18 P CA -0.092 62.987 63.100 -0.035 0.000 0.800 18 P CB 1.744 33.425 31.700 -0.032 0.000 1.066 19 K N -1.696 118.678 120.400 -0.043 0.000 2.842 19 K HA 0.184 4.504 4.320 0.000 0.000 0.293 19 K C -0.749 175.822 176.600 -0.047 0.000 1.068 19 K CA -0.517 55.792 56.287 0.037 0.000 0.827 19 K CB 0.490 33.009 32.500 0.032 0.000 1.524 19 K HN 0.213 nan 8.250 nan 0.000 0.368 20 Y N 0.822 121.081 120.300 -0.070 0.000 2.467 20 Y HA 0.337 4.887 4.550 0.000 0.000 0.250 20 Y C 0.322 176.159 175.900 -0.105 0.000 1.155 20 Y CA -0.451 57.605 58.100 -0.075 0.000 1.249 20 Y CB 0.097 38.521 38.460 -0.060 0.000 1.146 20 Y HN 0.349 nan 8.280 nan 0.000 0.524 21 L N 0.716 121.950 121.223 0.019 0.000 4.459 21 L HA -0.323 4.017 4.340 0.000 0.000 0.554 21 L C 1.489 178.286 176.870 -0.122 0.000 1.098 21 L CA 1.694 56.491 54.840 -0.071 0.000 0.521 21 L CB -0.178 41.834 42.059 -0.078 0.000 0.599 21 L HN 0.695 nan 8.230 nan 0.000 1.090 22 G N 1.276 109.931 108.800 -0.242 0.000 2.184 22 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 22 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 22 G C 0.493 175.128 174.900 -0.442 0.000 0.975 22 G CA 0.096 44.980 45.100 -0.361 0.000 0.642 22 G HN 0.760 nan 8.290 nan 0.000 0.536 23 V N -0.792 118.947 119.914 -0.291 0.000 2.320 23 V HA -0.274 3.846 4.120 0.000 0.000 0.139 23 V C 1.189 177.403 176.094 0.199 0.000 2.523 23 V CA 2.107 64.354 62.300 -0.088 0.000 1.714 23 V CB -0.027 31.700 31.823 -0.161 0.000 1.241 23 V HN 0.701 nan 8.190 nan 0.000 0.460 24 K N 1.599 122.278 120.400 0.464 0.000 2.264 24 K HA 0.578 4.898 4.320 0.000 0.000 0.277 24 K C -0.259 176.601 176.600 0.434 0.000 1.067 24 K CA -0.096 56.441 56.287 0.416 0.000 0.900 24 K CB 0.560 33.201 32.500 0.234 0.000 1.124 24 K HN 0.592 nan 8.250 nan 0.000 0.469 25 K N 1.885 122.560 120.400 0.457 0.000 3.269 25 K HA -0.109 4.211 4.320 0.000 0.000 0.283 25 K C -1.109 175.664 176.600 0.288 0.000 1.207 25 K CA 0.248 56.744 56.287 0.349 0.000 0.821 25 K CB -1.558 30.978 32.500 0.061 0.000 1.366 25 K HN 0.332 nan 8.250 nan 0.000 0.476 26 F N -0.512 119.523 119.950 0.141 0.000 2.790 26 F HA 0.566 5.093 4.527 0.000 0.000 0.337 26 F C 1.359 170.652 175.800 -10.844 0.000 1.163 26 F CA -0.895 56.166 58.000 -1.565 0.000 0.997 26 F CB 0.604 39.153 39.000 -0.752 0.000 1.437 26 F HN 0.027 nan 8.300 nan 0.000 0.512 27 G N 0.645 107.794 108.800 -2.752 0.000 2.305 27 G HA2 0.385 4.345 3.960 0.000 0.000 0.281 27 G HA3 0.385 4.345 3.960 0.000 0.000 0.281 27 G C 0.197 174.995 174.900 -0.170 0.000 1.085 27 G CA 0.007 45.429 45.100 0.536 0.000 1.211 27 G HN 0.907 nan 8.290 nan 0.000 0.421 28 G N 2.142 111.488 108.800 0.911 0.000 2.358 28 G HA2 0.466 4.426 3.960 0.000 0.000 0.273 28 G HA3 0.466 4.426 3.960 0.000 0.000 0.273 28 G C -0.258 174.753 174.900 0.185 0.000 1.215 28 G CA -0.329 44.961 45.100 0.317 0.000 0.910 28 G HN 0.451 nan 8.290 nan 0.000 0.467 29 E N 2.151 122.389 120.200 0.064 0.000 2.218 29 E HA 0.138 4.488 4.350 0.000 0.000 0.263 29 E C 0.161 176.769 176.600 0.013 0.000 0.879 29 E CA -0.864 55.560 56.400 0.041 0.000 0.762 29 E CB 1.970 31.679 29.700 0.015 0.000 1.166 29 E HN 0.190 nan 8.360 nan 0.000 0.415 30 V N 4.014 123.936 119.914 0.013 0.000 2.848 30 V HA -0.122 3.998 4.120 0.000 0.000 0.220 30 V C 0.124 176.205 176.094 -0.022 0.000 1.118 30 V CA 0.835 63.129 62.300 -0.010 0.000 1.282 30 V CB -1.413 30.404 31.823 -0.010 0.000 1.159 30 V HN 0.303 nan 8.190 nan 0.000 0.502 31 V N 2.956 122.851 119.914 -0.031 0.000 3.204 31 V HA 0.354 4.474 4.120 0.000 0.000 0.298 31 V C -0.272 175.790 176.094 -0.053 0.000 1.328 31 V CA -1.884 60.392 62.300 -0.040 0.000 1.035 31 V CB 2.319 34.120 31.823 -0.037 0.000 1.095 31 V HN 0.461 nan 8.190 nan 0.000 0.442 32 K N 1.802 122.167 120.400 -0.059 0.000 2.326 32 K HA -0.144 4.176 4.320 0.000 0.000 0.245 32 K C 0.796 177.351 176.600 -0.076 0.000 1.229 32 K CA 0.952 57.195 56.287 -0.073 0.000 1.238 32 K CB -0.844 31.613 32.500 -0.072 0.000 0.730 32 K HN 0.916 nan 8.250 nan 0.000 0.524 33 A N 4.170 126.943 122.820 -0.079 0.000 3.187 33 A HA 0.284 4.604 4.320 0.000 0.000 0.172 33 A C 0.972 178.509 177.584 -0.078 0.000 1.530 33 A CA 0.912 52.908 52.037 -0.068 0.000 0.741 33 A CB -0.548 18.413 19.000 -0.064 0.000 1.079 33 A HN 0.659 nan 8.150 nan 0.000 0.486 34 G N -0.497 108.249 108.800 -0.089 0.000 2.377 34 G HA2 0.459 4.419 3.960 0.000 0.000 0.299 34 G HA3 0.459 4.419 3.960 0.000 0.000 0.299 34 G C -0.798 173.995 174.900 -0.178 0.000 1.150 34 G CA -0.294 44.736 45.100 -0.117 0.000 0.847 34 G HN 0.514 nan 8.290 nan 0.000 0.501 35 N N 1.011 119.583 118.700 -0.213 0.000 2.295 35 N HA 0.501 5.241 4.740 0.000 0.000 0.293 35 N C -0.296 175.060 175.510 -0.256 0.000 1.040 35 N CA -0.719 52.198 53.050 -0.222 0.000 0.840 35 N CB 1.650 40.042 38.487 -0.159 0.000 1.468 35 N HN 0.195 nan 8.380 nan 0.000 0.478 36 I N 3.769 124.199 120.570 -0.234 0.000 3.464 36 I HA 0.139 4.309 4.170 0.000 0.000 0.351 36 I C -1.269 174.787 176.117 -0.101 0.000 1.203 36 I CA 0.188 61.386 61.300 -0.170 0.000 0.945 36 I CB -0.260 37.616 38.000 -0.206 0.000 2.620 36 I HN 0.470 nan 8.210 nan 0.000 0.817 37 L N 0.052 121.154 121.223 -0.202 0.000 3.096 37 L HA 0.232 4.572 4.340 0.000 0.000 0.242 37 L C 0.775 177.127 176.870 -0.864 0.000 0.957 37 L CA -0.249 54.484 54.840 -0.178 0.000 1.141 37 L CB 1.514 43.635 42.059 0.104 0.000 1.584 37 L HN -0.275 nan 8.230 nan 0.000 0.570 38 V N 1.960 121.811 119.914 -0.105 0.000 2.270 38 V HA -0.251 3.869 4.120 0.000 0.000 0.196 38 V C 2.249 178.335 176.094 -0.014 0.000 0.926 38 V CA 1.967 64.207 62.300 -0.099 0.000 1.068 38 V CB -0.498 31.361 31.823 0.061 0.000 0.681 38 V HN 1.064 nan 8.190 nan 0.000 0.475 39 R N 0.984 121.703 120.500 0.365 0.000 2.669 39 R HA -0.362 3.978 4.340 0.000 0.000 0.208 39 R C 0.793 177.256 176.300 0.272 0.000 0.814 39 R CA 1.850 58.171 56.100 0.369 0.000 0.840 39 R CB -1.335 29.212 30.300 0.410 0.000 0.675 39 R HN 0.762 nan 8.270 nan 0.000 0.490 40 Q N -0.030 119.662 119.800 -0.179 0.000 2.730 40 Q HA -0.185 4.155 4.340 0.000 0.000 0.377 40 Q C -0.611 175.335 176.000 -0.091 0.000 1.616 40 Q CA 1.895 57.367 55.803 -0.552 0.000 0.766 40 Q CB -0.040 28.390 28.738 -0.514 0.000 1.350 40 Q HN 0.488 nan 8.270 nan 0.000 0.593 41 R N 1.120 121.561 120.500 -0.098 0.000 2.576 41 R HA 0.335 4.675 4.340 0.000 0.000 0.283 41 R C 0.324 176.578 176.300 -0.078 0.000 1.493 41 R CA -0.093 55.985 56.100 -0.037 0.000 1.170 41 R CB 1.201 31.517 30.300 0.026 0.000 1.189 41 R HN 0.736 nan 8.270 nan 0.000 0.542 42 G N 0.903 109.646 108.800 -0.095 0.000 2.492 42 G HA2 -0.055 3.905 3.960 0.000 0.000 0.353 42 G HA3 -0.055 3.905 3.960 0.000 0.000 0.353 42 G C 0.257 175.094 174.900 -0.105 0.000 1.297 42 G CA 0.738 45.773 45.100 -0.107 0.000 1.192 42 G HN 0.455 nan 8.290 nan 0.000 0.677 43 T N -2.313 112.163 114.554 -0.130 0.000 2.626 43 T HA 0.482 4.832 4.350 0.000 0.000 0.285 43 T C -1.447 173.093 174.700 -0.268 0.000 1.194 43 T CA -0.618 61.386 62.100 -0.160 0.000 1.112 43 T CB 0.582 69.378 68.868 -0.120 0.000 1.714 43 T HN 0.407 nan 8.240 nan 0.000 0.457 44 K N 1.538 121.727 120.400 -0.351 0.000 2.464 44 K HA 0.579 4.899 4.320 0.000 0.000 0.252 44 K C -0.700 175.588 176.600 -0.520 0.000 1.000 44 K CA -0.397 55.426 56.287 -0.772 0.000 0.951 44 K CB 0.579 32.502 32.500 -0.962 0.000 1.183 44 K HN 0.571 nan 8.250 nan 0.000 0.445 45 F N -0.768 119.121 119.950 -0.102 0.000 2.183 45 F HA -0.372 4.155 4.527 0.000 0.000 0.318 45 F C 0.353 176.153 175.800 0.000 0.000 0.541 45 F CA 0.311 58.302 58.000 -0.015 0.000 0.912 45 F CB -1.110 37.897 39.000 0.012 0.000 4.135 45 F HN 0.267 nan 8.300 nan 0.000 0.137 46 K N 0.785 121.360 120.400 0.292 0.000 2.399 46 K HA 0.849 5.169 4.320 0.000 0.000 0.247 46 K C -0.460 176.203 176.600 0.105 0.000 1.036 46 K CA -0.017 56.371 56.287 0.169 0.000 0.977 46 K CB 0.979 33.588 32.500 0.180 0.000 1.272 46 K HN 0.813 nan 8.250 nan 0.000 0.501 47 A N -1.032 121.826 122.820 0.064 0.000 2.475 47 A HA 0.663 4.983 4.320 0.000 0.000 0.301 47 A C 0.238 177.830 177.584 0.014 0.000 1.059 47 A CA -0.188 51.868 52.037 0.032 0.000 0.710 47 A CB 1.634 20.640 19.000 0.010 0.000 1.288 47 A HN 0.622 nan 8.150 nan 0.000 0.408 48 G N 0.107 108.913 108.800 0.011 0.000 3.215 48 G HA2 0.348 4.308 3.960 0.000 0.000 0.236 48 G HA3 0.348 4.308 3.960 0.000 0.000 0.236 48 G C -0.059 174.842 174.900 0.002 0.000 1.029 48 G CA -0.068 45.028 45.100 -0.007 0.000 0.909 48 G HN 0.761 nan 8.290 nan 0.000 0.543 49 Q N 0.908 120.714 119.800 0.010 0.000 2.288 49 Q HA 0.652 4.992 4.340 0.000 0.000 0.258 49 Q C 0.053 176.059 176.000 0.009 0.000 0.957 49 Q CA -0.695 55.115 55.803 0.012 0.000 0.919 49 Q CB 1.624 30.370 28.738 0.015 0.000 1.185 49 Q HN 0.232 nan 8.270 nan 0.000 0.408 50 G N -0.108 108.699 108.800 0.011 0.000 2.667 50 G HA2 0.333 4.293 3.960 0.000 0.000 0.294 50 G HA3 0.333 4.293 3.960 0.000 0.000 0.294 50 G C -0.542 174.367 174.900 0.015 0.000 1.467 50 G CA -1.002 44.106 45.100 0.013 0.000 0.852 50 G HN 0.395 nan 8.290 nan 0.000 0.521 51 V N 1.486 121.410 119.914 0.016 0.000 3.429 51 V HA 0.075 4.195 4.120 0.000 0.000 0.272 51 V C 1.850 177.954 176.094 0.017 0.000 1.252 51 V CA 2.275 64.585 62.300 0.016 0.000 1.219 51 V CB -0.832 31.001 31.823 0.016 0.000 0.976 51 V HN 0.972 nan 8.190 nan 0.000 0.544 52 G N -2.550 106.260 108.800 0.018 0.000 2.881 52 G HA2 0.408 4.368 3.960 0.000 0.000 0.198 52 G HA3 0.408 4.368 3.960 0.000 0.000 0.198 52 G C 0.728 175.636 174.900 0.015 0.000 1.081 52 G CA 0.779 45.890 45.100 0.018 0.000 0.787 52 G HN 0.267 nan 8.290 nan 0.000 0.622 53 M N -1.826 117.782 119.600 0.014 0.000 1.419 53 M HA -0.056 4.424 4.480 0.000 0.000 0.569 53 M C 1.659 177.966 176.300 0.011 0.000 2.224 53 M CA 0.639 55.947 55.300 0.013 0.000 0.520 53 M CB -1.123 31.485 32.600 0.013 0.000 4.348 53 M HN 0.308 nan 8.290 nan 0.000 0.655 54 G N 2.416 111.222 108.800 0.009 0.000 2.519 54 G HA2 0.311 4.271 3.960 0.000 0.000 0.161 54 G HA3 0.311 4.271 3.960 0.000 0.000 0.161 54 G C 0.099 174.996 174.900 -0.005 0.000 1.671 54 G CA 0.959 46.062 45.100 0.005 0.000 1.028 54 G HN 0.707 nan 8.290 nan 0.000 0.486 55 R N -1.622 118.858 120.500 -0.032 0.000 2.728 55 R HA 0.509 4.849 4.340 0.000 0.000 0.274 55 R C -2.366 173.830 176.300 -0.173 0.000 1.030 55 R CA -0.859 55.206 56.100 -0.059 0.000 0.876 55 R CB 1.465 31.750 30.300 -0.024 0.000 1.259 55 R HN 0.422 nan 8.270 nan 0.000 0.468 56 D N 0.864 121.156 120.400 -0.181 0.000 2.757 56 D HA 0.309 4.949 4.640 0.000 0.000 0.249 56 D C -1.267 174.901 176.300 -0.221 0.000 1.168 56 D CA -0.384 53.432 54.000 -0.307 0.000 0.870 56 D CB 1.315 42.052 40.800 -0.106 0.000 1.411 56 D HN 0.620 nan 8.370 nan 0.000 0.525 57 H N -0.078 119.041 119.070 0.083 0.000 2.472 57 H HA 0.521 5.077 4.556 0.000 0.000 0.335 57 H C 0.582 175.990 175.328 0.132 0.000 1.136 57 H CA -0.807 55.297 56.048 0.093 0.000 1.264 57 H CB 1.300 31.099 29.762 0.062 0.000 1.486 57 H HN 0.129 nan 8.280 nan 0.000 0.517 58 T N 0.277 115.012 114.554 0.303 0.000 3.584 58 T HA 0.159 4.509 4.350 0.000 0.000 0.259 58 T C 0.196 175.153 174.700 0.429 0.000 1.009 58 T CA -0.701 61.609 62.100 0.351 0.000 1.103 58 T CB -1.037 68.017 68.868 0.310 0.000 1.099 58 T HN 0.601 nan 8.240 nan 0.000 0.539 59 L N 1.959 123.330 121.223 0.246 0.000 8.101 59 L HA -0.114 4.226 4.340 0.000 0.000 0.502 59 L C -0.816 175.948 176.870 -0.177 0.000 1.775 59 L CA 0.762 55.611 54.840 0.016 0.000 0.419 59 L CB -1.459 40.523 42.059 -0.128 0.000 1.408 59 L HN 0.506 nan 8.230 nan 0.000 0.235 60 F N -0.162 119.856 119.950 0.113 0.000 2.630 60 F HA 0.617 5.144 4.527 0.000 0.000 0.325 60 F C -0.008 175.871 175.800 0.132 0.000 1.184 60 F CA -0.579 57.490 58.000 0.114 0.000 1.011 60 F CB 1.518 40.595 39.000 0.128 0.000 1.268 60 F HN -0.066 nan 8.300 nan 0.000 0.480 61 A N 4.027 126.994 122.820 0.245 0.000 2.374 61 A HA 0.963 5.283 4.320 0.000 0.000 0.305 61 A C -1.646 176.039 177.584 0.168 0.000 1.053 61 A CA -0.350 51.825 52.037 0.231 0.000 0.726 61 A CB 1.303 20.451 19.000 0.246 0.000 1.229 61 A HN 0.617 nan 8.150 nan 0.000 0.431 62 L N 0.288 121.583 121.223 0.120 0.000 2.693 62 L HA 0.464 4.804 4.340 0.000 0.000 0.252 62 L C 1.947 178.813 176.870 -0.007 0.000 1.063 62 L CA 0.559 55.438 54.840 0.066 0.000 1.056 62 L CB 0.095 42.191 42.059 0.061 0.000 1.592 62 L HN 0.920 nan 8.230 nan 0.000 0.368 63 S N -0.338 115.349 115.700 -0.022 0.000 2.489 63 S HA -0.146 4.324 4.470 0.000 0.000 0.261 63 S C 0.242 174.744 174.600 -0.164 0.000 1.059 63 S CA 1.760 59.919 58.200 -0.069 0.000 1.372 63 S CB -0.375 62.795 63.200 -0.049 0.000 1.253 63 S HN 0.688 nan 8.310 nan 0.000 0.432 64 D N -1.772 118.540 120.400 -0.146 0.000 2.838 64 D HA 0.669 5.309 4.640 0.000 0.000 0.334 64 D C 0.117 176.341 176.300 -0.127 0.000 1.315 64 D CA 0.127 54.004 54.000 -0.204 0.000 0.917 64 D CB 1.276 41.946 40.800 -0.217 0.000 1.435 64 D HN 0.550 nan 8.370 nan 0.000 0.517 65 G N -0.474 108.248 108.800 -0.131 0.000 3.234 65 G HA2 0.718 4.678 3.960 0.000 0.000 0.159 65 G HA3 0.718 4.678 3.960 0.000 0.000 0.159 65 G C -1.241 173.598 174.900 -0.102 0.000 1.175 65 G CA -0.222 44.823 45.100 -0.091 0.000 0.900 65 G HN 0.267 nan 8.290 nan 0.000 0.621 66 K N -0.891 119.447 120.400 -0.103 0.000 2.578 66 K HA 0.485 4.805 4.320 0.000 0.000 0.269 66 K C 0.153 176.662 176.600 -0.152 0.000 0.941 66 K CA -0.524 55.688 56.287 -0.125 0.000 0.847 66 K CB 1.299 33.724 32.500 -0.125 0.000 1.397 66 K HN 0.652 nan 8.250 nan 0.000 0.422 67 V N -1.732 118.069 119.914 -0.188 0.000 5.049 67 V HA 0.575 4.695 4.120 0.000 0.000 0.272 67 V C 0.344 176.234 176.094 -0.341 0.000 1.299 67 V CA 0.114 62.284 62.300 -0.217 0.000 0.684 67 V CB 0.208 31.923 31.823 -0.180 0.000 1.251 67 V HN 0.387 nan 8.190 nan 0.000 0.380 68 V N -1.702 117.955 119.914 -0.428 0.000 4.370 68 V HA 0.263 4.383 4.120 0.000 0.000 0.404 68 V C 0.093 175.922 176.094 -0.441 0.000 1.779 68 V CA 0.665 62.630 62.300 -0.560 0.000 1.757 68 V CB 0.180 31.822 31.823 -0.301 0.000 1.041 68 V HN 0.850 nan 8.190 nan 0.000 0.433 69 F N -1.014 118.908 119.950 -0.046 0.000 2.131 69 F HA -0.222 4.305 4.527 0.000 0.000 0.550 69 F C 1.104 176.885 175.800 -0.031 0.000 0.507 69 F CA 1.337 59.315 58.000 -0.036 0.000 1.766 69 F CB -1.283 37.696 39.000 -0.035 0.000 2.541 69 F HN 0.227 nan 8.300 nan 0.000 0.248 70 I N -4.937 115.700 120.570 0.113 0.000 4.078 70 I HA 0.023 4.193 4.170 0.000 0.000 0.265 70 I C 1.244 177.372 176.117 0.019 0.000 1.051 70 I CA 0.520 61.857 61.300 0.061 0.000 1.425 70 I CB -1.031 37.008 38.000 0.066 0.000 2.163 70 I HN 0.012 nan 8.210 nan 0.000 0.466 71 N N 3.955 122.661 118.700 0.011 0.000 2.525 71 N HA -0.224 4.516 4.740 0.000 0.000 0.204 71 N C 1.105 176.594 175.510 -0.035 0.000 1.139 71 N CA 1.972 55.010 53.050 -0.020 0.000 0.680 71 N CB -0.424 38.031 38.487 -0.053 0.000 0.769 71 N HN 0.403 nan 8.380 nan 0.000 0.290 72 K N 0.085 120.443 120.400 -0.069 0.000 2.303 72 K HA -0.270 4.050 4.320 0.000 0.000 0.196 72 K C 0.840 177.426 176.600 -0.024 0.000 0.688 72 K CA 2.133 58.386 56.287 -0.057 0.000 1.007 72 K CB -1.073 31.364 32.500 -0.105 0.000 0.582 72 K HN 0.878 nan 8.250 nan 0.000 0.876 73 G N 1.045 109.826 108.800 -0.032 0.000 2.315 73 G HA2 0.021 3.981 3.960 0.000 0.000 0.197 73 G HA3 0.021 3.981 3.960 0.000 0.000 0.197 73 G C -1.084 173.805 174.900 -0.018 0.000 2.750 73 G CA -0.520 44.571 45.100 -0.014 0.000 0.960 73 G HN 0.200 nan 8.290 nan 0.000 0.557 74 K N 0.126 120.511 120.400 -0.026 0.000 2.585 74 K HA 0.061 4.381 4.320 0.000 0.000 0.271 74 K C 1.442 178.027 176.600 -0.026 0.000 0.994 74 K CA 1.365 57.631 56.287 -0.034 0.000 1.085 74 K CB 0.429 32.914 32.500 -0.024 0.000 0.802 74 K HN 0.716 nan 8.250 nan 0.000 0.476 75 G N 0.341 109.116 108.800 -0.042 0.000 2.599 75 G HA2 0.471 4.431 3.960 0.000 0.000 0.264 75 G HA3 0.471 4.431 3.960 0.000 0.000 0.264 75 G C 0.348 175.215 174.900 -0.055 0.000 1.200 75 G CA 0.208 45.289 45.100 -0.032 0.000 0.896 75 G HN 0.719 nan 8.290 nan 0.000 0.536 76 A N -0.755 122.035 122.820 -0.050 0.000 2.836 76 A HA 0.077 4.397 4.320 0.000 0.000 0.206 76 A C 1.342 178.891 177.584 -0.057 0.000 2.193 76 A CA -0.173 51.792 52.037 -0.120 0.000 1.435 76 A CB -0.405 18.580 19.000 -0.025 0.000 0.911 76 A HN 0.430 nan 8.150 nan 0.000 0.430 77 R N 1.590 122.143 120.500 0.087 0.000 4.510 77 R HA 0.252 4.592 4.340 0.000 0.000 0.170 77 R C -0.415 175.984 176.300 0.164 0.000 1.906 77 R CA -0.168 56.038 56.100 0.175 0.000 1.492 77 R CB -1.852 28.517 30.300 0.116 0.000 1.383 77 R HN 0.473 nan 8.270 nan 0.000 0.823 78 F N 0.696 120.611 119.950 -0.059 0.000 1.885 78 F HA -0.291 4.236 4.527 0.000 0.000 0.129 78 F C 1.621 176.987 175.800 -0.723 0.000 0.448 78 F CA 1.046 58.337 58.000 -1.181 0.000 0.629 78 F CB -0.053 37.996 39.000 -1.584 0.000 0.764 78 F HN 0.315 nan 8.300 nan 0.000 0.668 79 I N -1.121 119.004 120.570 -0.742 0.000 2.112 79 I HA -0.112 4.058 4.170 0.000 0.000 0.306 79 I C 0.747 176.867 176.117 0.005 0.000 1.540 79 I CA 0.301 61.501 61.300 -0.167 0.000 0.669 79 I CB -0.598 37.425 38.000 0.038 0.000 2.277 79 I HN 0.633 nan 8.210 nan 0.000 0.653 80 S N 1.850 117.544 115.700 -0.010 0.000 2.399 80 S HA -0.146 4.324 4.470 0.000 0.000 0.235 80 S C 0.801 175.455 174.600 0.090 0.000 1.063 80 S CA 2.253 60.565 58.200 0.186 0.000 1.070 80 S CB -0.075 63.215 63.200 0.150 0.000 0.904 80 S HN 0.500 nan 8.310 nan 0.000 0.456 81 I N -0.662 119.916 120.570 0.012 0.000 7.714 81 I HA -0.105 4.065 4.170 0.000 0.000 0.310 81 I C 0.602 176.692 176.117 -0.046 0.000 1.850 81 I CA 0.230 61.510 61.300 -0.034 0.000 2.033 81 I CB -1.205 36.753 38.000 -0.070 0.000 3.700 81 I HN 0.201 nan 8.210 nan 0.000 0.176 82 E N 2.513 122.675 120.200 -0.065 0.000 2.284 82 E HA -0.141 4.210 4.350 0.000 0.000 0.200 82 E C 1.396 177.964 176.600 -0.053 0.000 1.008 82 E CA 1.481 57.847 56.400 -0.057 0.000 0.829 82 E CB -0.037 29.624 29.700 -0.065 0.000 0.744 82 E HN 0.677 nan 8.360 nan 0.000 0.491 83 A N 0.505 123.283 122.820 -0.070 0.000 2.728 83 A HA 0.405 4.725 4.320 0.000 0.000 0.258 83 A C 1.008 178.575 177.584 -0.028 0.000 1.454 83 A CA 0.531 52.531 52.037 -0.063 0.000 1.146 83 A CB -0.239 18.695 19.000 -0.110 0.000 0.985 83 A HN 0.200 nan 8.150 nan 0.000 0.603 84 A N -0.831 121.983 122.820 -0.010 0.000 2.622 84 A HA 0.343 4.663 4.320 0.000 0.000 0.283 84 A C 0.665 178.257 177.584 0.013 0.000 0.998 84 A CA -0.247 51.800 52.037 0.017 0.000 0.985 84 A CB 0.111 19.138 19.000 0.045 0.000 1.236 84 A HN 0.551 nan 8.150 nan 0.000 0.559 85 Q N 0.207 120.007 119.800 -0.001 0.000 2.286 85 Q HA 0.318 4.658 4.340 0.000 0.000 0.169 85 Q C 0.311 176.312 176.000 0.001 0.000 1.082 85 Q CA 0.142 55.943 55.803 -0.003 0.000 1.101 85 Q CB -0.126 28.605 28.738 -0.013 0.000 1.877 85 Q HN 0.426 nan 8.270 nan 0.000 0.561 86 T N 0.436 114.989 114.554 -0.002 0.000 2.775 86 T HA 0.066 4.416 4.350 0.000 0.000 0.287 86 T C 0.310 175.010 174.700 -0.000 0.000 0.909 86 T CA -0.682 61.418 62.100 0.000 0.000 1.081 86 T CB -0.160 68.707 68.868 -0.002 0.000 0.891 86 T HN 0.577 nan 8.240 nan 0.000 0.544 87 E N 0.000 120.202 120.200 0.003 0.000 2.725 87 E HA 0.000 4.350 4.350 0.000 0.000 0.291 87 E CA 0.000 56.401 56.400 0.003 0.000 0.976 87 E CB 0.000 29.702 29.700 0.004 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440