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 1mol_1_B DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.815 174.900 -0.142 0.000 0.946 1 G CA 0.000 44.989 45.100 -0.185 0.000 0.502 2 E N -0.668 119.405 120.200 -0.212 0.000 2.212 2 E HA 0.569 4.919 4.350 0.000 0.000 0.268 2 E C -1.664 174.817 176.600 -0.198 0.000 0.902 2 E CA -0.879 55.495 56.400 -0.043 0.000 0.779 2 E CB 1.890 31.636 29.700 0.077 0.000 1.172 2 E HN 0.421 nan 8.360 nan 0.000 0.409 3 W N 2.747 124.081 121.300 0.057 0.000 2.785 3 W HA 0.323 4.983 4.660 0.000 0.000 0.333 3 W C -0.345 176.205 176.519 0.051 0.000 1.062 3 W CA -0.449 56.925 57.345 0.048 0.000 1.233 3 W CB 1.588 31.072 29.460 0.041 0.000 1.413 3 W HN 0.460 nan 8.180 nan 0.000 0.489 4 E N 1.487 121.875 120.200 0.314 0.000 2.433 4 E HA 0.655 5.005 4.350 0.000 0.000 0.278 4 E C -1.594 175.130 176.600 0.207 0.000 0.976 4 E CA -1.054 55.472 56.400 0.210 0.000 0.793 4 E CB 2.025 31.809 29.700 0.140 0.000 1.311 4 E HN 0.365 nan 8.360 nan 0.000 0.460 5 I N 2.415 123.079 120.570 0.157 0.000 2.353 5 I HA 0.318 4.488 4.170 0.000 0.000 0.293 5 I C 0.146 176.342 176.117 0.132 0.000 0.992 5 I CA -0.728 60.661 61.300 0.148 0.000 1.268 5 I CB 1.046 39.112 38.000 0.112 0.000 1.387 5 I HN 0.460 nan 8.210 nan 0.000 0.478 6 I N 1.885 122.546 120.570 0.152 0.000 2.707 6 I HA 0.573 4.743 4.170 0.000 0.000 0.309 6 I C -0.693 175.496 176.117 0.120 0.000 1.001 6 I CA -0.933 60.447 61.300 0.133 0.000 1.129 6 I CB 1.324 39.426 38.000 0.171 0.000 1.308 6 I HN 0.307 nan 8.210 nan 0.000 0.466 7 D N 3.581 124.038 120.400 0.096 0.000 2.344 7 D HA 0.249 4.889 4.640 0.000 0.000 0.244 7 D C 0.510 176.871 176.300 0.102 0.000 1.134 7 D CA 0.052 54.104 54.000 0.086 0.000 0.930 7 D CB 1.696 42.534 40.800 0.063 0.000 1.175 7 D HN 0.670 nan 8.370 nan 0.000 0.437 8 I N -1.559 119.067 120.570 0.093 0.000 3.585 8 I HA 0.348 4.518 4.170 0.000 0.000 0.325 8 I C 0.891 177.067 176.117 0.097 0.000 1.370 8 I CA -0.519 60.842 61.300 0.102 0.000 1.298 8 I CB 0.045 38.104 38.000 0.098 0.000 1.387 8 I HN 0.134 nan 8.210 nan 0.000 0.466 9 G N 2.502 111.362 108.800 0.100 0.000 2.546 9 G HA2 0.306 4.266 3.960 0.000 0.000 0.239 9 G HA3 0.306 4.266 3.960 0.000 0.000 0.239 9 G C -1.545 173.417 174.900 0.104 0.000 1.476 9 G CA -0.753 44.402 45.100 0.092 0.000 1.064 9 G HN 0.211 nan 8.290 nan 0.000 0.561 10 P HA -0.113 nan 4.420 nan 0.000 0.216 10 P C 1.625 178.984 177.300 0.098 0.000 1.150 10 P CA 0.812 63.967 63.100 0.091 0.000 0.837 10 P CB -0.004 31.744 31.700 0.080 0.000 0.786 11 F N 0.950 120.884 119.950 -0.027 0.000 2.102 11 F HA -0.206 4.321 4.527 0.000 0.000 0.298 11 F C 2.215 177.958 175.800 -0.096 0.000 1.105 11 F CA 2.305 60.263 58.000 -0.070 0.000 1.239 11 F CB -1.202 37.750 39.000 -0.080 0.000 0.991 11 F HN -0.043 nan 8.300 nan 0.000 0.474 12 T N -2.300 112.248 114.554 -0.010 0.000 2.904 12 T HA -0.146 4.204 4.350 0.000 0.000 0.267 12 T C 1.804 176.449 174.700 -0.092 0.000 1.059 12 T CA 0.949 62.973 62.100 -0.128 0.000 1.137 12 T CB -0.421 68.474 68.868 0.045 0.000 0.879 12 T HN 0.230 nan 8.240 nan 0.000 0.467 13 Q N 1.572 121.381 119.800 0.015 0.000 2.096 13 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 13 Q C 2.241 178.170 176.000 -0.118 0.000 0.982 13 Q CA 1.727 57.595 55.803 0.108 0.000 0.850 13 Q CB -0.884 27.966 28.738 0.188 0.000 0.901 13 Q HN 0.625 nan 8.270 nan 0.000 0.422 14 N N 0.214 118.801 118.700 -0.188 0.000 2.244 14 N HA -0.066 4.674 4.740 0.000 0.000 0.183 14 N C 1.672 176.984 175.510 -0.330 0.000 1.016 14 N CA 0.602 53.494 53.050 -0.263 0.000 0.866 14 N CB -0.115 38.235 38.487 -0.230 0.000 0.980 14 N HN 0.165 nan 8.380 nan 0.000 0.430 15 L N -0.722 120.249 121.223 -0.420 0.000 2.046 15 L HA -0.022 4.319 4.340 0.000 0.000 0.208 15 L C 2.356 179.118 176.870 -0.180 0.000 1.077 15 L CA 1.295 55.916 54.840 -0.366 0.000 0.747 15 L CB -0.820 40.908 42.059 -0.552 0.000 0.896 15 L HN 0.295 nan 8.230 nan 0.000 0.432 16 G N -0.192 108.481 108.800 -0.212 0.000 2.418 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 16 G C 1.654 176.212 174.900 -0.570 0.000 1.158 16 G CA 0.771 45.769 45.100 -0.170 0.000 0.771 16 G HN 0.282 nan 8.290 nan 0.000 0.545 17 K N -0.366 119.363 120.400 -1.118 0.000 2.063 17 K HA -0.138 4.182 4.320 0.000 0.000 0.208 17 K C 2.163 178.563 176.600 -0.333 0.000 1.048 17 K CA 1.327 57.073 56.287 -0.902 0.000 0.928 17 K CB -0.349 31.705 32.500 -0.742 0.000 0.713 17 K HN 0.271 nan 8.250 nan 0.000 0.442 18 F N 1.392 121.157 119.950 -0.308 0.000 2.095 18 F HA -0.184 4.344 4.527 0.000 0.000 0.298 18 F C 2.036 177.763 175.800 -0.123 0.000 1.104 18 F CA 1.664 59.552 58.000 -0.187 0.000 1.232 18 F CB -0.640 38.254 39.000 -0.178 0.000 0.987 18 F HN 0.103 nan 8.300 nan 0.000 0.475 19 A N -0.013 122.714 122.820 -0.154 0.000 1.908 19 A HA -0.153 4.167 4.320 0.000 0.000 0.218 19 A C 2.298 179.795 177.584 -0.145 0.000 1.181 19 A CA 2.239 54.222 52.037 -0.090 0.000 0.627 19 A CB -1.420 17.688 19.000 0.181 0.000 0.818 19 A HN 0.308 nan 8.150 nan 0.000 0.445 20 V N 0.442 120.305 119.914 -0.086 0.000 2.379 20 V HA -0.191 3.929 4.120 0.000 0.000 0.245 20 V C 2.104 178.050 176.094 -0.248 0.000 1.044 20 V CA 2.085 64.305 62.300 -0.132 0.000 1.036 20 V CB -0.782 31.083 31.823 0.069 0.000 0.664 20 V HN 0.483 nan 8.190 nan 0.000 0.453 21 D N -0.181 120.067 120.400 -0.253 0.000 2.117 21 D HA -0.137 4.503 4.640 0.000 0.000 0.197 21 D C 2.269 178.379 176.300 -0.318 0.000 0.987 21 D CA 1.002 54.857 54.000 -0.241 0.000 0.829 21 D CB -0.107 40.568 40.800 -0.209 0.000 0.961 21 D HN 0.400 nan 8.370 nan 0.000 0.460 22 E N 0.655 120.565 120.200 -0.483 0.000 2.051 22 E HA -0.176 4.174 4.350 0.000 0.000 0.192 22 E C 2.035 178.419 176.600 -0.361 0.000 0.991 22 E CA 0.757 56.881 56.400 -0.460 0.000 0.799 22 E CB -0.200 29.114 29.700 -0.643 0.000 0.748 22 E HN 0.262 nan 8.360 nan 0.000 0.449 23 E N 1.275 121.197 120.200 -0.464 0.000 2.110 23 E HA -0.133 4.217 4.350 0.000 0.000 0.193 23 E C 1.634 178.009 176.600 -0.375 0.000 0.988 23 E CA 0.928 56.999 56.400 -0.547 0.000 0.804 23 E CB -0.205 28.758 29.700 -1.229 0.000 0.745 23 E HN 0.072 nan 8.360 nan 0.000 0.458 24 N N 0.480 118.991 118.700 -0.315 0.000 2.272 24 N HA -0.124 4.616 4.740 0.000 0.000 0.185 24 N C 1.151 176.568 175.510 -0.155 0.000 1.014 24 N CA 0.940 53.870 53.050 -0.200 0.000 0.870 24 N CB -0.058 38.337 38.487 -0.154 0.000 0.975 24 N HN 0.262 nan 8.380 nan 0.000 0.433 25 K N -0.026 120.275 120.400 -0.165 0.000 2.366 25 K HA 0.124 4.444 4.320 0.000 0.000 0.198 25 K C 1.597 178.131 176.600 -0.110 0.000 1.044 25 K CA 0.431 56.645 56.287 -0.122 0.000 0.973 25 K CB 0.319 32.747 32.500 -0.120 0.000 0.767 25 K HN 0.221 nan 8.250 nan 0.000 0.475 26 I N -0.839 119.652 120.570 -0.133 0.000 2.628 26 I HA 0.021 4.191 4.170 0.000 0.000 0.255 26 I C 1.480 177.534 176.117 -0.105 0.000 1.119 26 I CA 0.720 61.953 61.300 -0.111 0.000 1.448 26 I CB 0.178 38.105 38.000 -0.120 0.000 1.133 26 I HN 0.336 nan 8.210 nan 0.000 0.438 27 G N 0.527 109.257 108.800 -0.118 0.000 2.195 27 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 27 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 27 G C 1.095 175.920 174.900 -0.125 0.000 0.984 27 G CA 0.373 45.412 45.100 -0.101 0.000 0.633 27 G HN 0.249 nan 8.290 nan 0.000 0.525 28 Q N -0.798 118.898 119.800 -0.173 0.000 2.234 28 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 28 Q C 1.113 176.818 176.000 -0.493 0.000 0.980 28 Q CA 1.431 57.048 55.803 -0.310 0.000 0.869 28 Q CB -0.093 28.440 28.738 -0.342 0.000 0.912 28 Q HN 0.774 nan 8.270 nan 0.000 0.436 29 Y N -1.189 119.057 120.300 -0.089 0.000 2.696 29 Y HA 0.321 4.872 4.550 0.000 0.000 0.260 29 Y C 1.129 177.005 175.900 -0.041 0.000 1.165 29 Y CA 0.186 58.260 58.100 -0.044 0.000 1.189 29 Y CB 0.614 39.011 38.460 -0.104 0.000 1.180 29 Y HN 0.149 nan 8.280 nan 0.000 0.538 30 G N 1.566 110.374 108.800 0.014 0.000 2.562 30 G HA2 -0.341 3.619 3.960 0.000 0.000 0.250 30 G HA3 -0.341 3.619 3.960 0.000 0.000 0.250 30 G C -0.473 174.427 174.900 0.000 0.000 1.269 30 G CA -0.261 44.847 45.100 0.013 0.000 0.919 30 G HN 0.391 nan 8.290 nan 0.000 0.574 31 R N -0.185 120.319 120.500 0.008 0.000 2.294 31 R HA 0.713 5.053 4.340 0.000 0.000 0.319 31 R C -0.216 176.090 176.300 0.011 0.000 0.984 31 R CA -0.552 55.542 56.100 -0.009 0.000 0.861 31 R CB 0.426 30.724 30.300 -0.003 0.000 1.104 31 R HN 0.583 nan 8.270 nan 0.000 0.451 32 L N 3.169 124.385 121.223 -0.012 0.000 2.334 32 L HA 0.535 4.875 4.340 0.000 0.000 0.273 32 L C -0.260 176.641 176.870 0.051 0.000 1.013 32 L CA -0.966 53.889 54.840 0.025 0.000 0.816 32 L CB 2.448 44.489 42.059 -0.030 0.000 1.278 32 L HN 0.687 nan 8.230 nan 0.000 0.431 33 T N 2.007 116.615 114.554 0.091 0.000 2.770 33 T HA 0.302 4.653 4.350 0.000 0.000 0.283 33 T C -0.412 174.386 174.700 0.164 0.000 0.988 33 T CA -0.308 61.857 62.100 0.108 0.000 0.957 33 T CB 0.604 69.516 68.868 0.074 0.000 0.930 33 T HN 0.246 nan 8.240 nan 0.000 0.443 34 F N 3.778 123.759 119.950 0.052 0.000 2.563 34 F HA 0.205 4.732 4.527 0.000 0.000 0.363 34 F C 0.828 176.677 175.800 0.082 0.000 1.123 34 F CA 0.139 58.185 58.000 0.077 0.000 1.307 34 F CB 0.377 39.408 39.000 0.053 0.000 1.115 34 F HN 0.647 nan 8.300 nan 0.000 0.592 35 N N 2.896 121.198 118.700 -0.664 0.000 2.905 35 N HA 0.199 4.939 4.740 0.000 0.000 0.237 35 N C -1.151 173.723 175.510 -1.061 0.000 1.017 35 N CA -0.267 52.418 53.050 -0.607 0.000 1.127 35 N CB 0.240 38.587 38.487 -0.232 0.000 1.608 35 N HN 0.586 nan 8.380 nan 0.000 0.522 36 K N -0.163 119.748 120.400 -0.815 0.000 2.625 36 K HA 0.408 4.728 4.320 0.000 0.000 0.284 36 K C -1.867 174.780 176.600 0.079 0.000 0.984 36 K CA -0.748 55.295 56.287 -0.406 0.000 0.865 36 K CB 1.756 34.183 32.500 -0.121 0.000 1.468 36 K HN -0.235 nan 8.250 nan 0.000 0.407 37 V N 2.852 122.918 119.914 0.253 0.000 2.481 37 V HA 0.474 4.594 4.120 0.000 0.000 0.286 37 V C 0.314 176.517 176.094 0.181 0.000 1.042 37 V CA -0.613 61.836 62.300 0.247 0.000 0.928 37 V CB 1.080 33.046 31.823 0.239 0.000 0.986 37 V HN 0.729 nan 8.190 nan 0.000 0.462 38 I N 1.896 122.565 120.570 0.166 0.000 3.133 38 I HA 0.701 4.871 4.170 0.000 0.000 0.311 38 I C 0.019 176.196 176.117 0.100 0.000 1.072 38 I CA -1.336 60.037 61.300 0.121 0.000 1.015 38 I CB 1.797 39.859 38.000 0.104 0.000 1.233 38 I HN 0.398 nan 8.210 nan 0.000 0.473 39 R N 1.672 122.204 120.500 0.055 0.000 2.615 39 R HA 0.396 4.736 4.340 0.000 0.000 0.270 39 R C -2.313 173.974 176.300 -0.021 0.000 1.081 39 R CA -1.268 54.861 56.100 0.048 0.000 1.154 39 R CB 0.143 30.460 30.300 0.029 0.000 1.063 39 R HN 0.518 nan 8.270 nan 0.000 0.519 40 P HA 0.089 nan 4.420 nan 0.000 0.282 40 P C -0.861 176.560 177.300 0.202 0.000 1.249 40 P CA -0.452 62.713 63.100 0.109 0.000 0.806 40 P CB 1.123 32.876 31.700 0.089 0.000 0.984 41 C N 5.360 124.768 119.300 0.181 0.000 2.298 41 C HA 0.611 5.071 4.460 0.000 0.000 0.323 41 C C 0.019 175.147 174.990 0.230 0.000 1.284 41 C CA -0.592 58.553 59.018 0.210 0.000 1.577 41 C CB -0.825 27.030 27.740 0.191 0.000 2.249 41 C HN 0.541 nan 8.230 nan 0.000 0.497 42 M N 5.393 125.150 119.600 0.263 0.000 2.404 42 M HA 0.433 4.913 4.480 0.000 0.000 0.338 42 M C -0.460 176.051 176.300 0.350 0.000 1.150 42 M CA -0.234 55.252 55.300 0.311 0.000 1.016 42 M CB 1.861 34.660 32.600 0.332 0.000 1.672 42 M HN 0.650 nan 8.290 nan 0.000 0.448 43 K N 3.237 123.816 120.400 0.298 0.000 2.426 43 K HA 0.377 4.697 4.320 0.000 0.000 0.254 43 K C -1.409 175.145 176.600 -0.076 0.000 0.936 43 K CA -0.587 55.745 56.287 0.076 0.000 0.801 43 K CB 1.853 34.410 32.500 0.095 0.000 1.139 43 K HN 0.639 nan 8.250 nan 0.000 0.424 44 K N 3.069 123.230 120.400 -0.397 0.000 2.265 44 K HA 0.248 4.569 4.320 0.000 0.000 0.267 44 K C -1.127 175.225 176.600 -0.413 0.000 0.994 44 K CA -0.398 55.431 56.287 -0.763 0.000 0.860 44 K CB 1.512 33.234 32.500 -1.296 0.000 1.099 44 K HN 0.535 nan 8.250 nan 0.000 0.448 45 T N 5.089 119.461 114.554 -0.305 0.000 2.806 45 T HA 0.393 4.743 4.350 0.000 0.000 0.290 45 T C -0.033 174.446 174.700 -0.369 0.000 0.966 45 T CA -0.384 61.546 62.100 -0.283 0.000 1.060 45 T CB 0.399 69.164 68.868 -0.172 0.000 0.927 45 T HN 0.438 nan 8.240 nan 0.000 0.485 46 I N 3.194 123.472 120.570 -0.487 0.000 2.404 46 I HA 0.394 4.565 4.170 0.000 0.000 0.293 46 I C -0.863 174.973 176.117 -0.467 0.000 0.992 46 I CA -0.893 60.209 61.300 -0.330 0.000 1.149 46 I CB 1.206 39.046 38.000 -0.267 0.000 1.315 46 I HN 0.556 nan 8.210 nan 0.000 0.446 47 Y N 3.500 123.675 120.300 -0.208 0.000 2.361 47 Y HA 0.246 4.796 4.550 0.000 0.000 0.332 47 Y C 1.104 176.912 175.900 -0.152 0.000 1.101 47 Y CA -0.415 57.567 58.100 -0.196 0.000 1.137 47 Y CB 1.505 39.870 38.460 -0.157 0.000 1.207 47 Y HN 0.552 nan 8.280 nan 0.000 0.463 48 E N 1.910 122.101 120.200 -0.015 0.000 2.076 48 E HA -0.053 4.297 4.350 0.000 0.000 0.190 48 E C -0.558 176.043 176.600 0.001 0.000 0.979 48 E CA 1.356 57.738 56.400 -0.030 0.000 0.807 48 E CB 0.211 29.877 29.700 -0.058 0.000 0.761 48 E HN 0.868 nan 8.360 nan 0.000 0.454 49 N N -2.128 116.585 118.700 0.022 0.000 3.378 49 N HA 0.002 4.742 4.740 0.000 0.000 0.294 49 N C -0.015 175.496 175.510 0.001 0.000 1.544 49 N CA -0.310 52.742 53.050 0.003 0.000 0.872 49 N CB -0.123 38.358 38.487 -0.010 0.000 1.670 49 N HN -0.111 nan 8.380 nan 0.000 0.551 50 E N -0.602 119.576 120.200 -0.037 0.000 2.401 50 E HA -0.090 4.261 4.350 0.000 0.000 0.199 50 E C 0.493 177.073 176.600 -0.034 0.000 1.023 50 E CA 1.047 57.404 56.400 -0.071 0.000 0.859 50 E CB 0.121 29.780 29.700 -0.069 0.000 0.780 50 E HN 0.475 nan 8.360 nan 0.000 0.523 51 R N -0.018 120.478 120.500 -0.006 0.000 2.121 51 R HA 0.158 4.498 4.340 0.000 0.000 0.206 51 R C 0.562 176.863 176.300 0.002 0.000 1.094 51 R CA 0.511 56.610 56.100 -0.001 0.000 1.055 51 R CB 0.271 30.567 30.300 -0.007 0.000 0.964 51 R HN -0.056 nan 8.270 nan 0.000 0.473 52 E N 0.347 120.539 120.200 -0.012 0.000 2.207 52 E HA 0.359 4.709 4.350 0.000 0.000 0.270 52 E C -0.969 175.520 176.600 -0.185 0.000 0.927 52 E CA -0.508 55.829 56.400 -0.105 0.000 0.799 52 E CB 1.110 30.760 29.700 -0.082 0.000 1.172 52 E HN 0.007 nan 8.360 nan 0.000 0.404 53 I N 4.253 124.505 120.570 -0.530 0.000 2.474 53 I HA 0.154 4.324 4.170 0.000 0.000 0.287 53 I C 1.035 176.769 176.117 -0.638 0.000 1.048 53 I CA -0.223 60.572 61.300 -0.842 0.000 1.383 53 I CB 1.120 38.369 38.000 -1.252 0.000 1.412 53 I HN 0.558 nan 8.210 nan 0.000 0.531 54 K N 4.097 124.210 120.400 -0.478 0.000 2.128 54 K HA 0.300 4.621 4.320 0.000 0.000 0.202 54 K C 0.407 176.842 176.600 -0.275 0.000 1.050 54 K CA 0.945 57.068 56.287 -0.273 0.000 0.966 54 K CB 0.197 32.581 32.500 -0.194 0.000 0.759 54 K HN 0.863 nan 8.250 nan 0.000 0.454 55 G N -2.303 106.204 108.800 -0.489 0.000 2.325 55 G HA2 0.359 4.320 3.960 0.000 0.000 0.295 55 G HA3 0.359 4.320 3.960 0.000 0.000 0.295 55 G C -1.752 172.681 174.900 -0.778 0.000 1.274 55 G CA -0.829 43.970 45.100 -0.503 0.000 0.857 55 G HN -0.017 nan 8.290 nan 0.000 0.499 56 Y N -0.391 119.808 120.300 -0.167 0.000 2.609 56 Y HA 0.741 5.291 4.550 0.000 0.000 0.342 56 Y C -0.048 175.637 175.900 -0.358 0.000 1.058 56 Y CA -0.843 57.055 58.100 -0.336 0.000 1.055 56 Y CB 2.528 40.720 38.460 -0.447 0.000 1.292 56 Y HN 0.528 nan 8.280 nan 0.000 0.476 57 E N 0.650 120.655 120.200 -0.324 0.000 2.314 57 E HA 0.490 4.840 4.350 0.000 0.000 0.272 57 E C -1.993 174.408 176.600 -0.331 0.000 0.884 57 E CA -0.944 55.323 56.400 -0.222 0.000 0.753 57 E CB 2.430 32.057 29.700 -0.123 0.000 1.213 57 E HN 0.485 nan 8.360 nan 0.000 0.432 58 Y N 0.697 121.055 120.300 0.097 0.000 2.425 58 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 58 Y C -0.227 175.740 175.900 0.112 0.000 0.969 58 Y CA -0.893 57.275 58.100 0.114 0.000 1.052 58 Y CB 1.917 40.427 38.460 0.083 0.000 1.215 58 Y HN 0.255 nan 8.280 nan 0.000 0.451 59 Q N 3.982 123.952 119.800 0.283 0.000 2.348 59 Q HA 0.540 4.880 4.340 0.000 0.000 0.265 59 Q C -1.309 174.752 176.000 0.102 0.000 0.998 59 Q CA -0.783 55.112 55.803 0.154 0.000 0.831 59 Q CB 1.852 30.675 28.738 0.142 0.000 1.251 59 Q HN 0.401 nan 8.270 nan 0.000 0.456 60 L N 2.054 123.278 121.223 0.002 0.000 2.319 60 L HA 0.506 4.846 4.340 0.000 0.000 0.267 60 L C -0.753 175.997 176.870 -0.200 0.000 1.011 60 L CA -0.862 53.978 54.840 0.000 0.000 0.818 60 L CB 0.851 42.932 42.059 0.036 0.000 1.316 60 L HN 0.611 nan 8.230 nan 0.000 0.432 61 Y N 0.754 121.043 120.300 -0.018 0.000 2.334 61 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 61 Y C 0.006 175.863 175.900 -0.072 0.000 0.960 61 Y CA -0.587 57.458 58.100 -0.091 0.000 1.164 61 Y CB 1.907 40.299 38.460 -0.114 0.000 1.155 61 Y HN 0.164 nan 8.280 nan 0.000 0.478 62 V N 4.367 124.294 119.914 0.022 0.000 2.487 62 V HA 0.294 4.414 4.120 0.000 0.000 0.298 62 V C -1.040 175.104 176.094 0.083 0.000 1.028 62 V CA -1.357 61.014 62.300 0.119 0.000 0.860 62 V CB 1.235 33.170 31.823 0.188 0.000 0.991 62 V HN 0.468 nan 8.190 nan 0.000 0.427 63 Y N 2.819 123.194 120.300 0.124 0.000 2.350 63 Y HA 0.692 5.242 4.550 0.000 0.000 0.340 63 Y C 0.485 176.445 175.900 0.099 0.000 1.006 63 Y CA -0.268 57.879 58.100 0.078 0.000 1.166 63 Y CB 1.639 40.085 38.460 -0.024 0.000 1.168 63 Y HN 0.797 nan 8.280 nan 0.000 0.502 64 A N 1.861 124.923 122.820 0.404 0.000 2.408 64 A HA 0.579 4.899 4.320 0.000 0.000 0.295 64 A C 0.127 177.894 177.584 0.305 0.000 1.040 64 A CA -0.610 51.618 52.037 0.318 0.000 0.707 64 A CB 0.697 19.902 19.000 0.342 0.000 1.235 64 A HN 0.801 nan 8.150 nan 0.000 0.418 65 S N 2.542 118.351 115.700 0.182 0.000 3.614 65 S HA -0.156 4.315 4.470 0.000 0.000 0.360 65 S C 0.188 174.877 174.600 0.147 0.000 1.023 65 S CA 1.181 59.469 58.200 0.146 0.000 1.114 65 S CB -1.421 61.877 63.200 0.164 0.000 0.907 65 S HN 1.132 nan 8.310 nan 0.000 0.470 66 D N -1.345 119.129 120.400 0.122 0.000 3.039 66 D HA -0.174 4.466 4.640 0.000 0.000 0.222 66 D C 0.156 176.570 176.300 0.190 0.000 1.179 66 D CA 1.775 55.830 54.000 0.093 0.000 0.880 66 D CB -0.670 40.141 40.800 0.020 0.000 1.115 66 D HN 0.667 nan 8.370 nan 0.000 0.416 67 K N -0.317 120.230 120.400 0.245 0.000 2.267 67 K HA 0.622 4.942 4.320 0.000 0.000 0.246 67 K C -0.355 176.188 176.600 -0.095 0.000 0.954 67 K CA -1.016 55.305 56.287 0.057 0.000 0.824 67 K CB 2.282 34.751 32.500 -0.052 0.000 1.167 67 K HN -0.108 nan 8.250 nan 0.000 0.431 68 L N 2.367 123.314 121.223 -0.460 0.000 2.307 68 L HA 0.530 4.870 4.340 0.000 0.000 0.284 68 L C -1.558 174.838 176.870 -0.790 0.000 1.023 68 L CA -0.050 54.406 54.840 -0.640 0.000 0.810 68 L CB 0.461 42.087 42.059 -0.721 0.000 1.231 68 L HN 0.441 nan 8.230 nan 0.000 0.423 69 F N 3.531 123.288 119.950 -0.322 0.000 2.593 69 F HA 0.634 5.161 4.527 0.000 0.000 0.320 69 F C 0.113 175.612 175.800 -0.502 0.000 1.060 69 F CA -0.882 56.838 58.000 -0.466 0.000 0.940 69 F CB 1.465 39.982 39.000 -0.805 0.000 1.268 69 F HN 0.214 nan 8.300 nan 0.000 0.475 70 R N 1.623 121.916 120.500 -0.345 0.000 2.294 70 R HA 0.759 5.100 4.340 0.000 0.000 0.319 70 R C -1.010 175.050 176.300 -0.399 0.000 0.984 70 R CA -0.615 55.220 56.100 -0.443 0.000 0.861 70 R CB 1.421 31.486 30.300 -0.392 0.000 1.104 70 R HN 0.742 nan 8.270 nan 0.000 0.451 71 A N 3.376 126.007 122.820 -0.315 0.000 2.343 71 A HA 0.472 4.792 4.320 0.000 0.000 0.316 71 A C -1.050 176.528 177.584 -0.011 0.000 1.104 71 A CA -0.804 51.140 52.037 -0.155 0.000 0.768 71 A CB 1.164 20.117 19.000 -0.079 0.000 1.213 71 A HN 0.520 nan 8.150 nan 0.000 0.456 72 D N 1.805 122.245 120.400 0.067 0.000 2.278 72 D HA 0.601 5.241 4.640 0.000 0.000 0.245 72 D C -0.680 175.723 176.300 0.171 0.000 1.052 72 D CA 0.270 54.339 54.000 0.116 0.000 0.834 72 D CB 1.781 42.644 40.800 0.104 0.000 1.194 72 D HN 0.426 nan 8.370 nan 0.000 0.481 73 I N 1.030 121.733 120.570 0.222 0.000 2.608 73 I HA 0.227 4.397 4.170 0.000 0.000 0.295 73 I C 0.234 176.496 176.117 0.242 0.000 1.049 73 I CA -0.703 60.756 61.300 0.264 0.000 1.063 73 I CB 2.016 40.191 38.000 0.290 0.000 1.248 73 I HN 0.260 nan 8.210 nan 0.000 0.424 74 S N 3.860 119.666 115.700 0.176 0.000 2.593 74 S HA 0.665 5.135 4.470 0.000 0.000 0.297 74 S C -0.766 173.909 174.600 0.124 0.000 1.112 74 S CA -0.660 57.612 58.200 0.121 0.000 1.043 74 S CB 2.224 65.464 63.200 0.067 0.000 1.054 74 S HN 0.695 nan 8.310 nan 0.000 0.516 75 E N 0.357 120.643 120.200 0.142 0.000 2.275 75 E HA 0.318 4.669 4.350 0.000 0.000 0.270 75 E C -1.939 174.729 176.600 0.114 0.000 0.882 75 E CA -0.536 55.959 56.400 0.159 0.000 0.758 75 E CB 1.767 31.685 29.700 0.363 0.000 1.195 75 E HN 0.735 nan 8.360 nan 0.000 0.419 76 D N 2.401 122.838 120.400 0.061 0.000 2.256 76 D HA 0.050 4.690 4.640 0.000 0.000 0.250 76 D C 0.403 176.746 176.300 0.072 0.000 1.093 76 D CA -0.110 53.910 54.000 0.035 0.000 0.882 76 D CB 0.728 41.535 40.800 0.012 0.000 1.185 76 D HN 0.487 nan 8.370 nan 0.000 0.437 77 Y N 3.825 124.071 120.300 -0.090 0.000 2.200 77 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 77 Y C 1.625 177.518 175.900 -0.012 0.000 1.137 77 Y CA 1.596 59.659 58.100 -0.062 0.000 1.163 77 Y CB 0.227 38.563 38.460 -0.206 0.000 0.988 77 Y HN 0.395 nan 8.280 nan 0.000 0.518 78 K N -1.025 119.373 120.400 -0.005 0.000 2.076 78 K HA -0.070 4.250 4.320 0.000 0.000 0.204 78 K C 1.966 178.514 176.600 -0.088 0.000 1.051 78 K CA 1.744 57.987 56.287 -0.074 0.000 0.949 78 K CB -0.249 32.265 32.500 0.022 0.000 0.726 78 K HN 0.458 nan 8.250 nan 0.000 0.443 79 T N -1.963 112.562 114.554 -0.048 0.000 3.057 79 T HA 0.093 4.443 4.350 0.000 0.000 0.254 79 T C 0.711 175.382 174.700 -0.049 0.000 1.094 79 T CA -0.196 61.880 62.100 -0.041 0.000 1.088 79 T CB -0.011 68.845 68.868 -0.020 0.000 0.934 79 T HN 0.167 nan 8.240 nan 0.000 0.497 80 R N 0.619 121.090 120.500 -0.049 0.000 3.946 80 R HA -0.114 4.226 4.340 0.000 0.000 0.329 80 R C 0.720 176.990 176.300 -0.050 0.000 1.209 80 R CA 0.383 56.464 56.100 -0.031 0.000 0.909 80 R CB -2.394 27.879 30.300 -0.045 0.000 1.355 80 R HN 0.638 nan 8.270 nan 0.000 0.539 81 G N 0.544 109.316 108.800 -0.046 0.000 2.503 81 G HA2 0.493 4.453 3.960 0.000 0.000 0.257 81 G HA3 0.493 4.453 3.960 0.000 0.000 0.257 81 G C -0.155 174.685 174.900 -0.099 0.000 1.214 81 G CA -0.519 44.541 45.100 -0.067 0.000 0.839 81 G HN 0.109 nan 8.290 nan 0.000 0.559 82 R N 0.247 120.632 120.500 -0.192 0.000 2.795 82 R HA 0.550 4.891 4.340 0.000 0.000 0.275 82 R C -0.794 175.497 176.300 -0.014 0.000 0.981 82 R CA -0.927 54.992 56.100 -0.302 0.000 0.917 82 R CB 2.345 32.027 30.300 -1.030 0.000 1.202 82 R HN 0.278 nan 8.270 nan 0.000 0.469 83 K N 2.027 122.516 120.400 0.149 0.000 2.482 83 K HA 0.292 4.612 4.320 0.000 0.000 0.251 83 K C -1.373 175.438 176.600 0.352 0.000 0.936 83 K CA -0.993 55.459 56.287 0.274 0.000 0.791 83 K CB 2.243 34.830 32.500 0.145 0.000 1.213 83 K HN 0.307 nan 8.250 nan 0.000 0.428 84 L N 4.974 126.387 121.223 0.316 0.000 2.315 84 L HA 0.184 4.525 4.340 0.000 0.000 0.283 84 L C 0.744 177.705 176.870 0.151 0.000 1.089 84 L CA 0.367 55.338 54.840 0.218 0.000 0.833 84 L CB 0.173 42.267 42.059 0.058 0.000 1.170 84 L HN 0.694 nan 8.230 nan 0.000 0.442 85 L N 4.398 125.712 121.223 0.152 0.000 2.202 85 L HA 0.243 4.583 4.340 0.000 0.000 0.205 85 L C 0.638 177.576 176.870 0.112 0.000 1.083 85 L CA 0.400 55.309 54.840 0.115 0.000 0.790 85 L CB -0.243 41.880 42.059 0.107 0.000 0.942 85 L HN 0.600 nan 8.230 nan 0.000 0.452 86 R N -1.121 119.459 120.500 0.134 0.000 2.629 86 R HA 0.437 4.777 4.340 0.000 0.000 0.266 86 R C -1.903 174.516 176.300 0.199 0.000 1.051 86 R CA -0.584 55.601 56.100 0.142 0.000 0.895 86 R CB 2.200 32.559 30.300 0.097 0.000 1.246 86 R HN -0.210 nan 8.270 nan 0.000 0.459 87 F N 1.564 121.543 119.950 0.048 0.000 2.617 87 F HA 0.482 5.010 4.527 0.000 0.000 0.325 87 F C -1.389 174.466 175.800 0.091 0.000 1.179 87 F CA -0.279 57.732 58.000 0.017 0.000 0.965 87 F CB 1.811 40.790 39.000 -0.035 0.000 1.232 87 F HN 0.530 nan 8.300 nan 0.000 0.461 88 N N 2.989 121.700 118.700 0.018 0.000 2.329 88 N HA 0.885 5.625 4.740 0.000 0.000 0.282 88 N C -0.593 175.004 175.510 0.144 0.000 1.198 88 N CA -0.588 52.568 53.050 0.176 0.000 0.790 88 N CB 2.447 40.997 38.487 0.105 0.000 1.579 88 N HN 0.918 nan 8.380 nan 0.000 0.475 89 G N 0.429 109.363 108.800 0.223 0.000 2.368 89 G HA2 0.126 4.086 3.960 0.000 0.000 0.269 89 G HA3 0.126 4.086 3.960 0.000 0.000 0.269 89 G C -3.054 171.878 174.900 0.053 0.000 1.291 89 G CA -0.775 44.315 45.100 -0.016 0.000 0.903 89 G HN 0.387 nan 8.290 nan 0.000 0.483 90 P HA 0.476 nan 4.420 nan 0.000 0.267 90 P C -0.514 176.615 177.300 -0.285 0.000 1.200 90 P CA -0.248 62.528 63.100 -0.541 0.000 0.772 90 P CB 1.359 32.816 31.700 -0.404 0.000 0.855 91 V N 4.000 123.731 119.914 -0.305 0.000 2.864 91 V HA 0.454 4.574 4.120 0.000 0.000 0.314 91 V C -2.220 173.807 176.094 -0.112 0.000 1.073 91 V CA -2.261 59.952 62.300 -0.144 0.000 0.956 91 V CB 1.942 33.694 31.823 -0.119 0.000 1.023 91 V HN 0.534 nan 8.190 nan 0.000 0.435 92 P HA 0.268 nan 4.420 nan 0.000 0.269 92 P C -2.720 174.537 177.300 -0.071 0.000 1.209 92 P CA -0.995 62.074 63.100 -0.052 0.000 0.776 92 P CB -0.305 31.376 31.700 -0.032 0.000 0.876 93 P HA 0.088 nan 4.420 nan 0.000 0.265 93 P C -1.999 175.181 177.300 -0.200 0.000 1.193 93 P CA -0.678 62.334 63.100 -0.147 0.000 0.765 93 P CB -0.780 30.879 31.700 -0.068 0.000 0.823 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 62.879 63.100 -0.369 0.000 0.800 94 P CB 0.000 31.236 31.700 -0.774 0.000 0.726