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 1dnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.093 174.090 0.005 0.000 1.270 1 c CA 0.000 56.333 56.329 0.006 0.000 1.963 1 c CB 0.000 42.514 42.510 0.007 0.000 2.134 2 P HA 0.087 nan 4.420 nan 0.000 0.267 2 P C 0.899 178.199 177.300 0.000 0.000 1.195 2 P CA 0.239 63.341 63.100 0.004 0.000 0.773 2 P CB 0.717 32.420 31.700 0.005 0.000 0.837 3 E N 0.524 120.724 120.200 -0.001 0.000 2.077 3 E HA -0.199 4.175 4.350 0.041 0.000 0.193 3 E C 0.574 177.170 176.600 -0.007 0.000 0.989 3 E CA 1.053 57.451 56.400 -0.003 0.000 0.800 3 E CB 0.236 29.934 29.700 -0.003 0.000 0.746 3 E HN 0.509 nan 8.360 nan 0.000 0.452 4 Q N -0.103 119.691 119.800 -0.011 0.000 2.456 4 Q HA 0.265 4.630 4.340 0.041 0.000 0.283 4 Q C -1.992 173.993 176.000 -0.025 0.000 1.084 4 Q CA -0.772 55.019 55.803 -0.020 0.000 0.801 4 Q CB 1.851 30.574 28.738 -0.025 0.000 1.434 4 Q HN 0.115 nan 8.270 nan 0.000 0.419 5 D N 0.405 120.780 120.400 -0.042 0.000 2.609 5 D HA 0.229 4.893 4.640 0.041 0.000 0.239 5 D C -0.629 175.595 176.300 -0.127 0.000 1.229 5 D CA -0.685 53.281 54.000 -0.057 0.000 0.808 5 D CB 1.329 42.116 40.800 -0.023 0.000 1.448 5 D HN 0.515 nan 8.370 nan 0.000 0.433 6 K N -1.089 119.170 120.400 -0.235 0.000 2.399 6 K HA 0.184 4.528 4.320 0.041 0.000 0.196 6 K C -0.637 175.537 176.600 -0.711 0.000 1.103 6 K CA 0.127 56.115 56.287 -0.499 0.000 0.986 6 K CB 0.432 32.525 32.500 -0.680 0.000 0.952 6 K HN 0.377 nan 8.250 nan 0.000 0.541 7 Y N 0.348 120.653 120.300 0.009 0.000 2.576 7 Y HA 0.416 4.990 4.550 0.041 0.000 0.346 7 Y C -0.267 175.639 175.900 0.010 0.000 1.018 7 Y CA -1.307 56.799 58.100 0.010 0.000 1.050 7 Y CB 1.009 39.474 38.460 0.009 0.000 1.280 7 Y HN -0.276 nan 8.280 nan 0.000 0.474 8 R N 0.512 121.125 120.500 0.188 0.000 2.643 8 R HA 0.279 4.644 4.340 0.041 0.000 0.270 8 R C 0.203 176.561 176.300 0.097 0.000 1.061 8 R CA -0.048 56.115 56.100 0.106 0.000 1.107 8 R CB 0.330 30.680 30.300 0.084 0.000 0.999 8 R HN 0.819 nan 8.270 nan 0.000 0.460 9 T N -1.078 113.514 114.554 0.063 0.000 2.788 9 T HA 0.144 4.518 4.350 0.041 0.000 0.287 9 T C 1.531 176.251 174.700 0.033 0.000 1.007 9 T CA -0.868 61.260 62.100 0.047 0.000 1.005 9 T CB 0.653 69.541 68.868 0.033 0.000 1.012 9 T HN 0.296 nan 8.240 nan 0.000 0.530 10 I N 1.446 122.028 120.570 0.020 0.000 2.333 10 I HA -0.087 4.108 4.170 0.041 0.000 0.246 10 I C 2.876 178.998 176.117 0.008 0.000 1.106 10 I CA 1.815 63.121 61.300 0.010 0.000 1.411 10 I CB -1.567 36.434 38.000 0.001 0.000 1.082 10 I HN 0.968 nan 8.210 nan 0.000 0.420 11 T N -1.966 112.592 114.554 0.007 0.000 3.055 11 T HA 0.128 4.503 4.350 0.041 0.000 0.265 11 T C 1.647 176.350 174.700 0.005 0.000 1.111 11 T CA 0.961 63.062 62.100 0.003 0.000 1.118 11 T CB 0.080 68.948 68.868 -0.001 0.000 0.909 11 T HN 0.470 nan 8.240 nan 0.000 0.501 12 G N 0.895 109.703 108.800 0.013 0.000 2.213 12 G HA2 -0.265 3.720 3.960 0.041 0.000 0.236 12 G HA3 -0.265 3.720 3.960 0.041 0.000 0.236 12 G C 0.029 174.938 174.900 0.016 0.000 0.991 12 G CA 0.065 45.175 45.100 0.017 0.000 0.629 12 G HN 0.777 nan 8.290 nan 0.000 0.517 13 M N 0.943 120.550 119.600 0.011 0.000 2.250 13 M HA 0.439 4.944 4.480 0.041 0.000 0.337 13 M C 1.593 177.902 176.300 0.015 0.000 1.161 13 M CA 1.469 56.775 55.300 0.010 0.000 1.088 13 M CB 0.011 32.616 32.600 0.007 0.000 1.639 13 M HN 1.028 nan 8.290 nan 0.000 0.447 14 c N 2.528 121.136 118.600 0.013 0.000 4.933 14 c HA -0.192 4.402 4.570 0.041 0.000 0.249 14 c C 2.042 176.142 174.090 0.016 0.000 1.406 14 c CA 0.733 57.071 56.329 0.014 0.000 1.505 14 c CB -3.221 39.297 42.510 0.014 0.000 1.870 14 c HN 1.058 nan 8.230 nan 0.000 0.651 15 N N 1.690 120.402 118.700 0.019 0.000 2.120 15 N HA -0.111 4.654 4.740 0.041 0.000 0.188 15 N C 0.391 175.913 175.510 0.020 0.000 1.024 15 N CA 1.456 54.519 53.050 0.022 0.000 0.852 15 N CB -0.124 38.380 38.487 0.027 0.000 1.003 15 N HN 0.814 nan 8.380 nan 0.000 0.424 16 N N 0.593 119.305 118.700 0.020 0.000 2.501 16 N HA 0.110 4.874 4.740 0.041 0.000 0.245 16 N C 0.443 175.963 175.510 0.016 0.000 0.974 16 N CA -0.247 52.815 53.050 0.020 0.000 0.941 16 N CB 1.078 39.580 38.487 0.024 0.000 1.122 16 N HN -0.027 nan 8.380 nan 0.000 0.507 17 R N 2.306 122.814 120.500 0.013 0.000 2.083 17 R HA 0.009 4.374 4.340 0.041 0.000 0.237 17 R C 1.876 178.182 176.300 0.010 0.000 1.137 17 R CA 1.676 57.782 56.100 0.010 0.000 0.951 17 R CB -0.035 30.270 30.300 0.008 0.000 0.851 17 R HN 0.571 nan 8.270 nan 0.000 0.434 18 R N -1.183 119.324 120.500 0.012 0.000 2.115 18 R HA 0.056 4.420 4.340 0.041 0.000 0.230 18 R C 0.407 176.715 176.300 0.013 0.000 1.111 18 R CA 1.128 57.235 56.100 0.012 0.000 0.976 18 R CB 0.036 30.344 30.300 0.013 0.000 0.870 18 R HN -0.029 nan 8.270 nan 0.000 0.445 19 S N 0.334 116.043 115.700 0.015 0.000 2.216 19 S HA 0.230 4.725 4.470 0.041 0.000 0.156 19 S C -2.063 172.546 174.600 0.014 0.000 1.665 19 S CA -1.389 56.820 58.200 0.015 0.000 1.262 19 S CB 1.135 64.347 63.200 0.020 0.000 1.207 19 S HN 0.007 nan 8.310 nan 0.000 0.427 20 P HA -0.090 nan 4.420 nan 0.000 0.229 20 P C 1.134 178.438 177.300 0.007 0.000 1.150 20 P CA 1.047 64.153 63.100 0.010 0.000 0.765 20 P CB -0.337 31.367 31.700 0.008 0.000 0.783 21 T N -4.081 110.476 114.554 0.005 0.000 3.060 21 T HA 0.149 4.524 4.350 0.041 0.000 0.249 21 T C 0.888 175.588 174.700 0.001 0.000 1.079 21 T CA -0.249 61.850 62.100 -0.001 0.000 1.013 21 T CB -0.630 68.233 68.868 -0.008 0.000 0.975 21 T HN -0.035 nan 8.240 nan 0.000 0.518 22 L N 2.249 123.478 121.223 0.011 0.000 2.562 22 L HA 0.400 4.765 4.340 0.041 0.000 0.271 22 L C 1.662 178.544 176.870 0.020 0.000 1.167 22 L CA 0.964 55.816 54.840 0.019 0.000 0.917 22 L CB -0.208 41.869 42.059 0.031 0.000 1.187 22 L HN 0.610 nan 8.230 nan 0.000 0.482 23 G N 2.258 111.068 108.800 0.016 0.000 2.195 23 G HA2 -0.253 3.732 3.960 0.041 0.000 0.246 23 G HA3 -0.253 3.732 3.960 0.041 0.000 0.246 23 G C 0.408 175.311 174.900 0.005 0.000 0.984 23 G CA -0.011 45.100 45.100 0.019 0.000 0.633 23 G HN 0.903 nan 8.290 nan 0.000 0.525 24 A N 0.443 123.260 122.820 -0.005 0.000 2.351 24 A HA 0.745 5.090 4.320 0.041 0.000 0.257 24 A C 1.052 178.616 177.584 -0.032 0.000 1.087 24 A CA 0.944 52.974 52.037 -0.012 0.000 0.798 24 A CB 0.407 19.401 19.000 -0.010 0.000 1.033 24 A HN 1.945 nan 8.150 nan 0.000 0.488 25 S N 1.555 117.237 115.700 -0.029 0.000 2.585 25 S HA 0.291 4.786 4.470 0.041 0.000 0.273 25 S C 0.221 174.785 174.600 -0.060 0.000 1.339 25 S CA -0.164 58.010 58.200 -0.043 0.000 1.028 25 S CB 0.229 63.416 63.200 -0.021 0.000 0.906 25 S HN 0.819 nan 8.310 nan 0.000 0.528 26 N N 0.931 119.579 118.700 -0.087 0.000 2.756 26 N HA -0.121 4.644 4.740 0.041 0.000 0.248 26 N C -0.936 174.509 175.510 -0.108 0.000 1.062 26 N CA 0.692 53.685 53.050 -0.095 0.000 0.696 26 N CB -0.841 37.613 38.487 -0.055 0.000 0.946 26 N HN 0.608 nan 8.380 nan 0.000 0.548 27 R N -0.330 120.078 120.500 -0.154 0.000 2.837 27 R HA 0.729 5.094 4.340 0.041 0.000 0.271 27 R C 0.023 176.186 176.300 -0.228 0.000 0.993 27 R CA -0.545 55.470 56.100 -0.141 0.000 0.931 27 R CB 1.114 31.352 30.300 -0.103 0.000 1.206 27 R HN 0.175 nan 8.270 nan 0.000 0.474 28 A N 1.716 124.440 122.820 -0.160 0.000 2.445 28 A HA 0.408 4.753 4.320 0.041 0.000 0.242 28 A C -0.239 177.252 177.584 -0.156 0.000 1.075 28 A CA -0.085 51.856 52.037 -0.159 0.000 0.777 28 A CB -0.113 18.862 19.000 -0.041 0.000 1.013 28 A HN 0.494 nan 8.150 nan 0.000 0.493 29 F N 0.630 120.549 119.950 -0.051 0.000 2.490 29 F HA 0.298 4.851 4.527 0.043 0.000 0.336 29 F C 0.980 176.734 175.800 -0.076 0.000 1.178 29 F CA 0.435 58.388 58.000 -0.080 0.000 1.301 29 F CB 0.698 39.632 39.000 -0.109 0.000 1.175 29 F HN 0.384 nan 8.300 nan 0.000 0.593 30 V N 3.421 123.401 119.914 0.109 0.000 2.743 30 V HA 0.432 4.576 4.120 0.041 0.000 0.301 30 V C -0.249 175.813 176.094 -0.054 0.000 1.057 30 V CA -0.776 61.546 62.300 0.037 0.000 1.006 30 V CB 1.235 33.089 31.823 0.051 0.000 1.024 30 V HN 0.586 nan 8.190 nan 0.000 0.473 31 R N 4.535 125.043 120.500 0.013 0.000 2.393 31 R HA 0.242 4.607 4.340 0.041 0.000 0.310 31 R C -0.236 176.160 176.300 0.160 0.000 0.968 31 R CA -0.449 55.655 56.100 0.007 0.000 0.867 31 R CB 1.372 31.704 30.300 0.053 0.000 1.124 31 R HN 0.842 nan 8.270 nan 0.000 0.450 32 W N 2.154 123.460 121.300 0.011 0.000 2.942 32 W HA 0.249 4.933 4.660 0.040 0.000 0.263 32 W C 0.306 176.827 176.519 0.004 0.000 1.296 32 W CA 0.172 57.522 57.345 0.008 0.000 1.504 32 W CB 0.093 29.554 29.460 0.001 0.000 1.096 32 W HN 0.298 nan 8.180 nan 0.000 0.639 33 L N -0.420 120.924 121.223 0.200 0.000 2.415 33 L HA 0.373 4.737 4.340 0.041 0.000 0.256 33 L C -2.246 174.667 176.870 0.071 0.000 1.010 33 L CA -1.973 52.935 54.840 0.113 0.000 0.826 33 L CB 2.010 44.122 42.059 0.088 0.000 1.405 33 L HN -0.507 nan 8.230 nan 0.000 0.410 34 P HA 0.207 nan 4.420 nan 0.000 0.271 34 P C -0.761 176.548 177.300 0.013 0.000 1.218 34 P CA -0.252 62.877 63.100 0.047 0.000 0.780 34 P CB 0.764 32.495 31.700 0.052 0.000 0.901 35 A N 2.455 125.277 122.820 0.004 0.000 2.425 35 A HA 0.169 4.513 4.320 0.041 0.000 0.242 35 A C 0.006 177.508 177.584 -0.137 0.000 1.077 35 A CA -0.043 51.925 52.037 -0.115 0.000 0.781 35 A CB -0.016 18.938 19.000 -0.077 0.000 1.020 35 A HN 0.580 nan 8.150 nan 0.000 0.494 36 E N 0.683 120.700 120.200 -0.304 0.000 2.331 36 E HA 0.405 4.779 4.350 0.041 0.000 0.243 36 E C -1.833 174.611 176.600 -0.260 0.000 0.925 36 E CA -0.019 56.309 56.400 -0.119 0.000 0.760 36 E CB 1.152 30.874 29.700 0.036 0.000 1.254 36 E HN 0.606 nan 8.360 nan 0.000 0.419 37 Y N 0.472 120.727 120.300 -0.075 0.000 2.549 37 Y HA 0.142 4.715 4.550 0.037 0.000 0.339 37 Y C 1.629 177.175 175.900 -0.591 0.000 1.053 37 Y CA -0.859 57.037 58.100 -0.340 0.000 1.105 37 Y CB 1.298 39.576 38.460 -0.304 0.000 1.258 37 Y HN 0.445 nan 8.280 nan 0.000 0.478 38 E N 0.568 120.330 120.200 -0.731 0.000 2.070 38 E HA -0.250 4.124 4.350 0.041 0.000 0.197 38 E C 0.531 176.967 176.600 -0.272 0.000 1.004 38 E CA 2.007 57.988 56.400 -0.698 0.000 0.805 38 E CB 0.094 29.507 29.700 -0.477 0.000 0.744 38 E HN 0.841 nan 8.360 nan 0.000 0.451 39 D N -2.206 118.023 120.400 -0.285 0.000 2.340 39 D HA 0.102 4.767 4.640 0.041 0.000 0.217 39 D C 1.195 177.473 176.300 -0.037 0.000 1.081 39 D CA 0.714 54.596 54.000 -0.197 0.000 0.842 39 D CB 0.540 41.089 40.800 -0.418 0.000 0.934 39 D HN 0.332 nan 8.370 nan 0.000 0.511 40 G N 0.599 109.395 108.800 -0.007 0.000 2.284 40 G HA2 -0.366 3.619 3.960 0.041 0.000 0.247 40 G HA3 -0.366 3.619 3.960 0.041 0.000 0.247 40 G C 0.647 175.703 174.900 0.261 0.000 1.012 40 G CA 0.520 45.713 45.100 0.154 0.000 0.618 40 G HN 0.528 nan 8.290 nan 0.000 0.521 41 F N -2.184 117.765 119.950 -0.002 0.000 2.856 41 F HA 0.695 5.251 4.527 0.047 0.000 0.338 41 F C 1.479 176.992 175.800 -0.477 0.000 1.005 41 F CA 1.004 58.951 58.000 -0.089 0.000 1.155 41 F CB 0.075 39.018 39.000 -0.095 0.000 1.010 41 F HN 0.314 nan 8.300 nan 0.000 0.587 42 S N -0.100 114.823 115.700 -1.296 0.000 3.552 42 S HA 0.422 4.916 4.470 0.041 0.000 0.251 42 S C 0.090 173.984 174.600 -1.178 0.000 1.119 42 S CA -0.206 57.209 58.200 -1.307 0.000 0.830 42 S CB -0.556 62.095 63.200 -0.915 0.000 0.946 42 S HN 0.113 nan 8.310 nan 0.000 0.470 43 L N 4.497 125.158 121.223 -0.936 0.000 2.455 43 L HA 0.330 4.694 4.340 0.041 0.000 0.272 43 L C -2.200 174.477 176.870 -0.322 0.000 1.174 43 L CA -1.444 52.953 54.840 -0.739 0.000 0.869 43 L CB 0.353 41.944 42.059 -0.779 0.000 1.130 43 L HN 0.313 nan 8.230 nan 0.000 0.474 44 P HA 0.049 nan 4.420 nan 0.000 0.277 44 P C -1.057 176.277 177.300 0.056 0.000 1.240 44 P CA -0.423 62.730 63.100 0.089 0.000 0.798 44 P CB 0.531 32.333 31.700 0.169 0.000 0.979 45 Y N 0.637 121.013 120.300 0.126 0.000 2.632 45 Y HA 0.267 4.837 4.550 0.034 0.000 0.329 45 Y C 1.997 177.972 175.900 0.126 0.000 1.174 45 Y CA 2.045 60.209 58.100 0.107 0.000 1.469 45 Y CB -0.073 38.423 38.460 0.060 0.000 1.242 45 Y HN 0.806 nan 8.280 nan 0.000 0.540 46 G N 2.626 111.605 108.800 0.298 0.000 2.201 46 G HA2 -0.258 3.727 3.960 0.041 0.000 0.212 46 G HA3 -0.258 3.727 3.960 0.041 0.000 0.212 46 G C 0.927 175.935 174.900 0.181 0.000 0.994 46 G CA 0.116 45.336 45.100 0.200 0.000 0.644 46 G HN 0.774 nan 8.290 nan 0.000 0.508 47 W N 1.671 122.985 121.300 0.024 0.000 2.408 47 W HA 0.147 4.828 4.660 0.035 0.000 0.311 47 W C 0.201 176.716 176.519 -0.006 0.000 1.190 47 W CA 1.926 59.266 57.345 -0.008 0.000 1.321 47 W CB -0.181 29.250 29.460 -0.048 0.000 1.143 47 W HN 0.171 nan 8.180 nan 0.000 0.501 48 T N 2.971 117.690 114.554 0.274 0.000 2.767 48 T HA 0.259 4.634 4.350 0.041 0.000 0.288 48 T C -2.459 172.290 174.700 0.081 0.000 0.963 48 T CA -1.047 61.149 62.100 0.159 0.000 1.019 48 T CB 1.360 70.344 68.868 0.194 0.000 0.923 48 T HN -0.190 nan 8.240 nan 0.000 0.468 49 P HA 0.232 nan 4.420 nan 0.000 0.263 49 P C 1.093 178.417 177.300 0.040 0.000 1.195 49 P CA 0.831 63.943 63.100 0.020 0.000 0.762 49 P CB 0.311 32.008 31.700 -0.005 0.000 0.799 50 G N 1.677 110.503 108.800 0.044 0.000 2.225 50 G HA2 -0.229 3.755 3.960 0.041 0.000 0.254 50 G HA3 -0.229 3.755 3.960 0.041 0.000 0.254 50 G C 0.109 175.046 174.900 0.062 0.000 0.988 50 G CA -0.141 44.985 45.100 0.044 0.000 0.625 50 G HN 0.524 nan 8.290 nan 0.000 0.527 51 V N 2.114 122.083 119.914 0.090 0.000 2.387 51 V HA 0.438 4.582 4.120 0.041 0.000 0.260 51 V C 0.870 177.058 176.094 0.156 0.000 1.054 51 V CA -0.184 62.190 62.300 0.122 0.000 0.967 51 V CB 1.026 32.933 31.823 0.141 0.000 1.036 51 V HN 0.319 nan 8.190 nan 0.000 0.481 52 K N 3.479 123.950 120.400 0.118 0.000 2.120 52 K HA 0.420 4.764 4.320 0.041 0.000 0.245 52 K C 0.281 176.947 176.600 0.110 0.000 1.024 52 K CA -0.336 56.007 56.287 0.094 0.000 0.906 52 K CB 0.400 32.920 32.500 0.033 0.000 1.051 52 K HN 0.617 nan 8.250 nan 0.000 0.491 53 R N 1.618 122.108 120.500 -0.017 0.000 2.388 53 R HA 0.170 4.534 4.340 0.041 0.000 0.314 53 R C -0.835 175.408 176.300 -0.096 0.000 0.959 53 R CA -0.019 55.918 56.100 -0.271 0.000 0.851 53 R CB -0.066 29.817 30.300 -0.694 0.000 1.168 53 R HN 0.852 nan 8.270 nan 0.000 0.472 54 N N 3.112 121.790 118.700 -0.037 0.000 2.727 54 N HA -0.240 4.524 4.740 0.041 0.000 0.249 54 N C 0.473 176.041 175.510 0.097 0.000 1.048 54 N CA 0.843 53.915 53.050 0.037 0.000 0.714 54 N CB -0.553 37.951 38.487 0.028 0.000 0.959 54 N HN 1.103 nan 8.380 nan 0.000 0.544 55 G N -1.889 106.908 108.800 -0.005 0.000 2.176 55 G HA2 -0.296 3.688 3.960 0.041 0.000 0.253 55 G HA3 -0.296 3.688 3.960 0.041 0.000 0.253 55 G C -0.069 174.542 174.900 -0.482 0.000 0.979 55 G CA 0.483 45.457 45.100 -0.211 0.000 0.641 55 G HN 0.394 nan 8.290 nan 0.000 0.530 56 F N 1.675 121.604 119.950 -0.035 0.000 2.588 56 F HA 0.610 5.144 4.527 0.011 0.000 0.314 56 F C -1.986 173.796 175.800 -0.030 0.000 1.069 56 F CA -2.279 55.703 58.000 -0.031 0.000 0.931 56 F CB 2.327 41.304 39.000 -0.039 0.000 1.260 56 F HN -0.169 nan 8.300 nan 0.000 0.465 57 P HA 0.062 nan 4.420 nan 0.000 0.268 57 P C -0.592 176.762 177.300 0.089 0.000 1.205 57 P CA -0.042 63.118 63.100 0.100 0.000 0.771 57 P CB 1.152 32.901 31.700 0.082 0.000 0.858 58 V N 2.948 122.906 119.914 0.073 0.000 2.479 58 V HA 0.145 4.290 4.120 0.041 0.000 0.281 58 V C 1.174 177.298 176.094 0.050 0.000 1.031 58 V CA -0.081 62.255 62.300 0.058 0.000 1.038 58 V CB -0.063 31.823 31.823 0.106 0.000 0.981 58 V HN 0.698 nan 8.190 nan 0.000 0.478 59 A N 6.479 129.317 122.820 0.030 0.000 2.454 59 A HA 0.513 4.857 4.320 0.041 0.000 0.260 59 A C -0.226 177.374 177.584 0.027 0.000 1.106 59 A CA -0.492 51.559 52.037 0.024 0.000 0.780 59 A CB -0.097 18.906 19.000 0.006 0.000 1.044 59 A HN 0.703 nan 8.150 nan 0.000 0.498 60 L N 2.554 123.793 121.223 0.026 0.000 2.559 60 L HA 0.085 4.449 4.340 0.041 0.000 0.274 60 L C 1.783 178.666 176.870 0.021 0.000 1.205 60 L CA 1.248 56.103 54.840 0.024 0.000 0.907 60 L CB 0.049 42.118 42.059 0.017 0.000 1.153 60 L HN 0.877 nan 8.230 nan 0.000 0.490 61 A N 4.007 126.842 122.820 0.025 0.000 1.948 61 A HA -0.228 4.116 4.320 0.041 0.000 0.220 61 A C 2.282 179.877 177.584 0.018 0.000 1.177 61 A CA 1.747 53.797 52.037 0.022 0.000 0.636 61 A CB -0.376 18.639 19.000 0.026 0.000 0.815 61 A HN 0.795 nan 8.150 nan 0.000 0.449 62 R N 0.085 120.595 120.500 0.017 0.000 2.115 62 R HA 0.060 4.425 4.340 0.041 0.000 0.230 62 R C 2.046 178.354 176.300 0.014 0.000 1.111 62 R CA 1.742 57.850 56.100 0.014 0.000 0.976 62 R CB -0.798 29.509 30.300 0.010 0.000 0.870 62 R HN 0.386 nan 8.270 nan 0.000 0.445 63 A N -0.270 122.558 122.820 0.013 0.000 1.873 63 A HA -0.046 4.299 4.320 0.041 0.000 0.215 63 A C 2.252 179.843 177.584 0.013 0.000 1.186 63 A CA 1.577 53.621 52.037 0.012 0.000 0.616 63 A CB -0.665 18.343 19.000 0.012 0.000 0.823 63 A HN 0.157 nan 8.150 nan 0.000 0.442 64 V N -0.307 119.614 119.914 0.012 0.000 2.343 64 V HA -0.223 3.921 4.120 0.041 0.000 0.247 64 V C 2.798 178.902 176.094 0.016 0.000 1.051 64 V CA 2.326 64.632 62.300 0.010 0.000 1.036 64 V CB -0.876 30.951 31.823 0.006 0.000 0.654 64 V HN 0.648 nan 8.190 nan 0.000 0.451 65 S N 0.276 115.988 115.700 0.020 0.000 2.356 65 S HA -0.221 4.273 4.470 0.041 0.000 0.223 65 S C 1.958 176.576 174.600 0.031 0.000 1.032 65 S CA 1.890 60.107 58.200 0.028 0.000 1.005 65 S CB -0.440 62.776 63.200 0.026 0.000 0.867 65 S HN 0.642 nan 8.310 nan 0.000 0.449 66 N N 1.243 119.957 118.700 0.023 0.000 2.120 66 N HA -0.050 4.714 4.740 0.041 0.000 0.188 66 N C 1.677 177.203 175.510 0.026 0.000 1.024 66 N CA 1.349 54.412 53.050 0.022 0.000 0.852 66 N CB -0.395 38.100 38.487 0.015 0.000 1.003 66 N HN 0.479 nan 8.380 nan 0.000 0.424 67 E N -0.230 119.983 120.200 0.022 0.000 2.250 67 E HA 0.131 4.505 4.350 0.041 0.000 0.192 67 E C 1.803 178.418 176.600 0.025 0.000 0.986 67 E CA 0.365 56.778 56.400 0.021 0.000 0.849 67 E CB 0.420 30.128 29.700 0.014 0.000 0.797 67 E HN 0.454 nan 8.360 nan 0.000 0.482 68 I N -0.608 119.979 120.570 0.027 0.000 3.718 68 I HA -0.036 4.159 4.170 0.041 0.000 0.297 68 I C 1.952 178.096 176.117 0.044 0.000 1.220 68 I CA 0.214 61.530 61.300 0.026 0.000 1.381 68 I CB 0.398 38.404 38.000 0.011 0.000 1.238 68 I HN -0.155 nan 8.210 nan 0.000 0.448 69 V N 0.750 120.698 119.914 0.056 0.000 2.446 69 V HA -0.023 4.121 4.120 0.041 0.000 0.244 69 V C 1.481 177.673 176.094 0.163 0.000 1.039 69 V CA 0.530 62.883 62.300 0.088 0.000 1.045 69 V CB -0.539 31.328 31.823 0.073 0.000 0.681 69 V HN 0.305 nan 8.190 nan 0.000 0.459 70 R N 1.242 121.817 120.500 0.126 0.000 2.538 70 R HA 0.143 4.507 4.340 0.041 0.000 0.282 70 R C -0.725 175.705 176.300 0.218 0.000 1.009 70 R CA 0.280 56.455 56.100 0.126 0.000 1.063 70 R CB 0.099 30.431 30.300 0.052 0.000 0.945 70 R HN 0.415 nan 8.270 nan 0.000 0.414 71 F N 2.510 122.463 119.950 0.005 0.000 2.668 71 F HA 0.570 5.120 4.527 0.038 0.000 0.309 71 F C -2.819 172.984 175.800 0.006 0.000 1.117 71 F CA -2.949 55.054 58.000 0.005 0.000 0.951 71 F CB 0.644 39.647 39.000 0.006 0.000 1.323 71 F HN 0.392 nan 8.300 nan 0.000 0.451 72 P HA 0.260 nan 4.420 nan 0.000 0.271 72 P C 0.511 177.615 177.300 -0.326 0.000 1.233 72 P CA -0.089 62.919 63.100 -0.154 0.000 0.764 72 P CB 1.200 32.908 31.700 0.014 0.000 0.825 73 T N 0.717 115.036 114.554 -0.393 0.000 2.803 73 T HA -0.179 4.195 4.350 0.041 0.000 0.269 73 T C 1.213 175.866 174.700 -0.079 0.000 1.052 73 T CA 1.816 63.714 62.100 -0.337 0.000 1.136 73 T CB -0.500 68.229 68.868 -0.230 0.000 0.864 73 T HN 0.618 nan 8.240 nan 0.000 0.467 74 D N 0.788 121.169 120.400 -0.031 0.000 2.371 74 D HA -0.081 4.583 4.640 0.041 0.000 0.221 74 D C 1.773 178.121 176.300 0.080 0.000 0.986 74 D CA 0.499 54.514 54.000 0.025 0.000 0.899 74 D CB -0.254 40.553 40.800 0.011 0.000 0.902 74 D HN 0.233 nan 8.370 nan 0.000 0.530 75 Q N 0.061 119.951 119.800 0.150 0.000 2.408 75 Q HA 0.166 4.531 4.340 0.041 0.000 0.205 75 Q C 0.963 177.117 176.000 0.258 0.000 0.919 75 Q CA -0.337 55.590 55.803 0.206 0.000 0.932 75 Q CB 0.440 29.341 28.738 0.272 0.000 1.058 75 Q HN 0.431 nan 8.270 nan 0.000 0.517 76 L N 2.237 123.679 121.223 0.365 0.000 2.653 76 L HA -0.074 4.290 4.340 0.041 0.000 0.288 76 L C -0.548 176.400 176.870 0.130 0.000 1.243 76 L CA 0.793 55.822 54.840 0.316 0.000 0.906 76 L CB 0.507 42.730 42.059 0.274 0.000 1.154 76 L HN -0.052 nan 8.230 nan 0.000 0.498 77 T N 6.175 120.766 114.554 0.062 0.000 2.770 77 T HA 0.422 4.796 4.350 0.041 0.000 0.297 77 T C -2.191 172.526 174.700 0.028 0.000 0.997 77 T CA -0.891 61.224 62.100 0.026 0.000 0.949 77 T CB 0.999 69.859 68.868 -0.013 0.000 0.941 77 T HN 0.486 nan 8.240 nan 0.000 0.457 78 P HA 0.199 nan 4.420 nan 0.000 0.271 78 P C -0.411 176.897 177.300 0.014 0.000 1.220 78 P CA -0.504 62.614 63.100 0.029 0.000 0.768 78 P CB 0.466 32.182 31.700 0.027 0.000 0.848 79 D N 2.301 122.710 120.400 0.015 0.000 2.338 79 D HA -0.012 4.653 4.640 0.041 0.000 0.255 79 D C 0.762 177.052 176.300 -0.016 0.000 1.237 79 D CA 0.240 54.237 54.000 -0.004 0.000 0.883 79 D CB 0.671 41.470 40.800 -0.002 0.000 1.087 79 D HN 0.313 nan 8.370 nan 0.000 0.485 80 Q N 2.230 122.017 119.800 -0.022 0.000 2.437 80 Q HA -0.094 4.271 4.340 0.041 0.000 0.210 80 Q C 0.466 176.440 176.000 -0.043 0.000 0.972 80 Q CA 0.866 56.654 55.803 -0.025 0.000 0.903 80 Q CB 0.402 29.127 28.738 -0.023 0.000 0.967 80 Q HN 0.590 nan 8.270 nan 0.000 0.486 81 E N -0.329 119.832 120.200 -0.065 0.000 2.660 81 E HA 0.147 4.522 4.350 0.041 0.000 0.216 81 E C -0.445 176.060 176.600 -0.158 0.000 0.986 81 E CA -0.094 56.246 56.400 -0.099 0.000 1.037 81 E CB 0.845 30.482 29.700 -0.105 0.000 1.041 81 E HN -0.031 nan 8.360 nan 0.000 0.480 82 R N 0.804 121.223 120.500 -0.134 0.000 2.604 82 R HA 0.309 4.673 4.340 0.041 0.000 0.281 82 R C -0.388 175.896 176.300 -0.025 0.000 1.020 82 R CA -0.505 55.489 56.100 -0.175 0.000 0.899 82 R CB 1.791 31.924 30.300 -0.278 0.000 1.205 82 R HN 0.072 nan 8.270 nan 0.000 0.450 83 S N 1.045 116.759 115.700 0.023 0.000 2.669 83 S HA 0.213 4.707 4.470 0.041 0.000 0.270 83 S C 1.043 175.727 174.600 0.140 0.000 1.225 83 S CA -0.718 57.523 58.200 0.069 0.000 0.991 83 S CB 1.012 64.247 63.200 0.059 0.000 0.987 83 S HN 0.491 nan 8.310 nan 0.000 0.552 84 L N 0.571 121.860 121.223 0.110 0.000 2.362 84 L HA 0.165 4.530 4.340 0.041 0.000 0.219 84 L C 2.130 179.079 176.870 0.131 0.000 1.134 84 L CA 1.360 56.270 54.840 0.117 0.000 0.807 84 L CB -1.211 40.895 42.059 0.079 0.000 0.927 84 L HN 0.913 nan 8.230 nan 0.000 0.447 85 M N -1.829 117.855 119.600 0.140 0.000 2.296 85 M HA -0.192 4.312 4.480 0.041 0.000 0.265 85 M C 1.921 178.354 176.300 0.222 0.000 1.064 85 M CA 1.467 56.860 55.300 0.155 0.000 1.109 85 M CB -0.661 32.014 32.600 0.126 0.000 1.396 85 M HN 0.297 nan 8.290 nan 0.000 0.430 86 F N 0.075 120.070 119.950 0.074 0.000 2.171 86 F HA -0.193 4.359 4.527 0.041 0.000 0.300 86 F C 2.133 177.996 175.800 0.105 0.000 1.090 86 F CA 1.782 59.830 58.000 0.081 0.000 1.293 86 F CB -0.476 38.549 39.000 0.041 0.000 1.013 86 F HN 0.253 nan 8.300 nan 0.000 0.486 87 M N 0.246 119.873 119.600 0.044 0.000 2.099 87 M HA -0.181 4.323 4.480 0.041 0.000 0.262 87 M C 2.166 178.430 176.300 -0.059 0.000 1.067 87 M CA 1.772 57.031 55.300 -0.069 0.000 1.124 87 M CB -0.979 31.639 32.600 0.030 0.000 1.353 87 M HN 0.279 nan 8.290 nan 0.000 0.410 88 Q N -0.114 119.699 119.800 0.021 0.000 2.124 88 Q HA -0.203 4.162 4.340 0.041 0.000 0.202 88 Q C 1.843 177.844 176.000 0.002 0.000 0.977 88 Q CA 2.033 57.841 55.803 0.008 0.000 0.850 88 Q CB -0.842 27.926 28.738 0.049 0.000 0.901 88 Q HN 0.711 nan 8.270 nan 0.000 0.429 89 W N -0.078 121.167 121.300 -0.091 0.000 2.388 89 W HA -0.054 4.631 4.660 0.041 0.000 0.294 89 W C 1.603 178.041 176.519 -0.135 0.000 1.212 89 W CA 1.528 58.821 57.345 -0.087 0.000 1.271 89 W CB -0.462 28.972 29.460 -0.045 0.000 1.126 89 W HN 0.296 nan 8.180 nan 0.000 0.535 90 G N 0.468 109.231 108.800 -0.062 0.000 2.440 90 G HA2 -0.371 3.614 3.960 0.041 0.000 0.218 90 G HA3 -0.371 3.614 3.960 0.041 0.000 0.218 90 G C 1.445 176.205 174.900 -0.232 0.000 1.154 90 G CA 1.207 46.210 45.100 -0.161 0.000 0.767 90 G HN 0.425 nan 8.290 nan 0.000 0.552 91 Q N -0.589 119.052 119.800 -0.265 0.000 2.083 91 Q HA -0.004 4.360 4.340 0.041 0.000 0.198 91 Q C 2.476 178.113 176.000 -0.604 0.000 0.969 91 Q CA 1.006 56.572 55.803 -0.394 0.000 0.838 91 Q CB -0.205 28.324 28.738 -0.348 0.000 0.900 91 Q HN 0.395 nan 8.270 nan 0.000 0.436 92 L N 0.712 121.630 121.223 -0.509 0.000 2.046 92 L HA -0.171 4.194 4.340 0.041 0.000 0.208 92 L C 2.176 178.752 176.870 -0.490 0.000 1.077 92 L CA 1.377 55.908 54.840 -0.515 0.000 0.747 92 L CB -0.551 41.167 42.059 -0.569 0.000 0.896 92 L HN 0.385 nan 8.230 nan 0.000 0.432 93 L N -0.519 120.364 121.223 -0.566 0.000 2.056 93 L HA -0.197 4.167 4.340 0.041 0.000 0.207 93 L C 2.243 179.015 176.870 -0.163 0.000 1.078 93 L CA 2.087 56.697 54.840 -0.384 0.000 0.749 93 L CB -1.093 40.777 42.059 -0.315 0.000 0.901 93 L HN 0.486 nan 8.230 nan 0.000 0.433 94 D N -0.951 119.360 120.400 -0.148 0.000 2.123 94 D HA -0.283 4.382 4.640 0.041 0.000 0.196 94 D C 1.652 178.036 176.300 0.141 0.000 0.992 94 D CA 1.641 55.638 54.000 -0.006 0.000 0.833 94 D CB -0.146 40.644 40.800 -0.017 0.000 0.954 94 D HN 0.680 nan 8.370 nan 0.000 0.455 95 H N -0.904 118.119 119.070 -0.078 0.000 2.563 95 H HA -0.044 4.536 4.556 0.040 0.000 0.272 95 H C 1.079 176.367 175.328 -0.068 0.000 1.005 95 H CA 0.267 56.275 56.048 -0.067 0.000 1.171 95 H CB 0.497 30.195 29.762 -0.106 0.000 1.351 95 H HN 0.125 nan 8.280 nan 0.000 0.602 96 D N 0.179 120.602 120.400 0.039 0.000 2.338 96 D HA -0.014 4.651 4.640 0.041 0.000 0.208 96 D C 1.940 178.261 176.300 0.035 0.000 0.997 96 D CA 0.248 54.250 54.000 0.004 0.000 0.880 96 D CB 0.476 41.251 40.800 -0.042 0.000 0.980 96 D HN 0.310 nan 8.370 nan 0.000 0.509 97 L N 0.141 121.397 121.223 0.055 0.000 2.130 97 L HA 0.182 4.546 4.340 0.041 0.000 0.200 97 L C 0.497 177.435 176.870 0.114 0.000 1.075 97 L CA 0.648 55.533 54.840 0.075 0.000 0.768 97 L CB -0.102 41.996 42.059 0.066 0.000 0.933 97 L HN 0.023 nan 8.230 nan 0.000 0.451 98 D N -1.589 118.901 120.400 0.150 0.000 2.753 98 D HA 0.336 5.001 4.640 0.041 0.000 0.224 98 D C -1.562 174.899 176.300 0.268 0.000 1.213 98 D CA -0.387 53.742 54.000 0.215 0.000 0.833 98 D CB 3.085 44.047 40.800 0.271 0.000 1.607 98 D HN -0.163 nan 8.370 nan 0.000 0.463 99 F N 0.894 120.890 119.950 0.077 0.000 2.653 99 F HA 0.305 4.857 4.527 0.042 0.000 0.327 99 F C -1.232 174.611 175.800 0.072 0.000 1.195 99 F CA -0.381 57.634 58.000 0.025 0.000 0.993 99 F CB 2.101 41.068 39.000 -0.055 0.000 1.259 99 F HN 0.216 nan 8.300 nan 0.000 0.478 100 T N 7.829 122.114 114.554 -0.449 0.000 2.811 100 T HA 0.344 4.718 4.350 0.041 0.000 0.309 100 T C -2.373 171.917 174.700 -0.682 0.000 1.005 100 T CA -1.026 60.888 62.100 -0.311 0.000 0.955 100 T CB 0.465 69.319 68.868 -0.024 0.000 0.970 100 T HN 0.355 nan 8.240 nan 0.000 0.496 101 P HA 0.310 nan 4.420 nan 0.000 0.269 101 P C -0.373 176.790 177.300 -0.227 0.000 1.215 101 P CA -0.272 62.557 63.100 -0.452 0.000 0.780 101 P CB 1.315 32.892 31.700 -0.205 0.000 0.898 102 E N 0.688 120.805 120.200 -0.138 0.000 2.416 102 E HA 0.461 4.835 4.350 0.041 0.000 0.273 102 E C -2.146 174.442 176.600 -0.020 0.000 0.935 102 E CA -1.708 54.655 56.400 -0.062 0.000 0.784 102 E CB 1.023 30.699 29.700 -0.041 0.000 1.301 102 E HN 0.486 nan 8.360 nan 0.000 0.454 103 P HA 0.276 nan 4.420 nan 0.000 0.278 103 P C -0.977 176.332 177.300 0.015 0.000 1.238 103 P CA -0.363 62.740 63.100 0.004 0.000 0.794 103 P CB 0.970 32.673 31.700 0.005 0.000 0.955 104 A N 0.000 122.831 122.820 0.019 0.000 2.254 104 A HA 0.000 4.344 4.320 0.041 0.000 0.244 104 A CA 0.000 52.051 52.037 0.023 0.000 0.836 104 A CB 0.000 19.013 19.000 0.022 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486