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 2qex_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 Q N 1.904 121.696 119.800 -0.015 0.000 2.227 2 Q HA 0.773 5.113 4.340 -0.000 0.000 0.245 2 Q C -1.272 174.721 176.000 -0.013 0.000 0.926 2 Q CA -0.239 55.547 55.803 -0.029 0.000 0.895 2 Q CB 2.252 30.984 28.738 -0.009 0.000 1.230 2 Q HN 0.889 nan 8.270 nan 0.000 0.450 3 M N 2.704 122.298 119.600 -0.010 0.000 2.284 3 M HA 0.324 4.804 4.480 -0.000 0.000 0.281 3 M C -2.713 173.694 176.300 0.179 0.000 1.083 3 M CA -1.752 53.585 55.300 0.062 0.000 0.965 3 M CB 2.755 35.411 32.600 0.093 0.000 1.717 3 M HN 0.197 nan 8.290 nan 0.000 0.479 4 P HA 0.064 nan 4.420 nan 0.000 0.267 4 P C -0.441 177.050 177.300 0.319 0.000 1.209 4 P CA 0.124 63.339 63.100 0.191 0.000 0.763 4 P CB 0.880 32.651 31.700 0.118 0.000 0.816 5 R N 4.220 124.879 120.500 0.266 0.000 2.193 5 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 5 R C 0.471 176.863 176.300 0.153 0.000 1.110 5 R CA 1.438 57.626 56.100 0.147 0.000 0.988 5 R CB 0.077 30.410 30.300 0.055 0.000 0.871 5 R HN 0.493 nan 8.270 nan 0.000 0.458 6 R N -1.012 119.634 120.500 0.243 0.000 2.626 6 R HA 0.381 4.721 4.340 -0.000 0.000 0.274 6 R C -1.412 175.123 176.300 0.393 0.000 1.031 6 R CA -0.595 55.647 56.100 0.236 0.000 0.898 6 R CB 1.894 32.261 30.300 0.112 0.000 1.222 6 R HN 0.121 nan 8.270 nan 0.000 0.455 7 F N -1.411 118.619 119.950 0.135 0.000 2.807 7 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 7 F C -1.620 174.281 175.800 0.167 0.000 1.162 7 F CA -1.363 56.719 58.000 0.136 0.000 0.910 7 F CB 1.273 40.353 39.000 0.134 0.000 1.314 7 F HN 0.198 nan 8.300 nan 0.000 0.454 8 N N 1.218 120.045 118.700 0.211 0.000 2.479 8 N HA 0.531 5.271 4.740 -0.000 0.000 0.285 8 N C -0.864 174.722 175.510 0.126 0.000 1.075 8 N CA 0.015 53.145 53.050 0.133 0.000 0.967 8 N CB 1.826 40.438 38.487 0.208 0.000 1.137 8 N HN 0.839 nan 8.380 nan 0.000 0.472 9 T N 0.507 115.031 114.554 -0.050 0.000 2.770 9 T HA 0.096 4.446 4.350 -0.000 0.000 0.323 9 T C -1.595 172.763 174.700 -0.569 0.000 1.683 9 T CA -0.654 61.300 62.100 -0.243 0.000 1.024 9 T CB 0.238 68.974 68.868 -0.221 0.000 1.557 9 T HN 0.345 nan 8.240 nan 0.000 0.494 10 Y N 2.100 121.811 120.300 -0.981 0.000 2.632 10 Y HA 0.399 4.949 4.550 -0.000 0.000 0.329 10 Y C 0.520 176.146 175.900 -0.457 0.000 1.174 10 Y CA 0.013 57.654 58.100 -0.766 0.000 1.469 10 Y CB 0.174 38.318 38.460 -0.526 0.000 1.242 10 Y HN 0.730 nan 8.280 nan 0.000 0.540 11 C N 10.863 129.768 119.300 -0.657 0.000 2.239 11 C HA 0.412 4.872 4.460 -0.000 0.000 0.323 11 C C -1.122 173.359 174.990 -0.848 0.000 1.205 11 C CA -2.350 56.422 59.018 -0.410 0.000 1.584 11 C CB 0.008 27.731 27.740 -0.029 0.000 2.201 11 C HN 0.837 nan 8.230 nan 0.000 0.475 12 P HA -0.135 nan 4.420 nan 0.000 0.228 12 P C 0.865 177.869 177.300 -0.493 0.000 1.151 12 P CA 1.528 64.255 63.100 -0.621 0.000 0.770 12 P CB -0.020 31.365 31.700 -0.525 0.000 0.786 13 H N -0.943 118.015 119.070 -0.186 0.000 2.344 13 H HA 0.083 4.639 4.556 -0.000 0.000 0.307 13 H C 2.250 177.513 175.328 -0.110 0.000 1.057 13 H CA 0.910 56.899 56.048 -0.099 0.000 1.373 13 H CB -0.908 28.824 29.762 -0.049 0.000 1.421 13 H HN 0.192 nan 8.280 nan 0.000 0.532 14 C N 0.501 119.779 119.300 -0.037 0.000 2.467 14 C HA 0.010 4.470 4.460 -0.000 0.000 0.279 14 C C 1.242 176.174 174.990 -0.096 0.000 1.347 14 C CA 0.222 59.206 59.018 -0.057 0.000 1.748 14 C CB -0.681 27.021 27.740 -0.063 0.000 1.977 14 C HN 0.674 nan 8.230 nan 0.000 0.501 15 N N 1.674 120.234 118.700 -0.235 0.000 2.861 15 N HA -0.144 4.596 4.740 -0.000 0.000 0.247 15 N C -0.494 174.976 175.510 -0.067 0.000 1.117 15 N CA 1.369 54.298 53.050 -0.202 0.000 0.703 15 N CB -1.090 37.388 38.487 -0.014 0.000 1.052 15 N HN 0.908 nan 8.380 nan 0.000 0.555 16 E N -1.184 118.925 120.200 -0.151 0.000 2.378 16 E HA 0.240 4.590 4.350 -0.000 0.000 0.283 16 E C -1.234 175.415 176.600 0.080 0.000 0.979 16 E CA -0.797 55.648 56.400 0.075 0.000 0.795 16 E CB 0.569 30.305 29.700 0.060 0.000 1.221 16 E HN 0.128 nan 8.360 nan 0.000 0.428 17 H N 1.254 120.369 119.070 0.076 0.000 3.001 17 H HA 0.200 4.756 4.556 -0.000 0.000 0.334 17 H C -0.356 175.009 175.328 0.061 0.000 1.034 17 H CA 0.950 57.052 56.048 0.090 0.000 1.420 17 H CB 0.663 30.492 29.762 0.112 0.000 1.405 17 H HN 0.379 nan 8.280 nan 0.000 0.593 18 Q N 1.022 120.906 119.800 0.140 0.000 2.575 18 Q HA 0.153 4.493 4.340 -0.000 0.000 0.290 18 Q C -0.831 175.235 176.000 0.109 0.000 0.963 18 Q CA -0.935 54.917 55.803 0.083 0.000 0.783 18 Q CB 2.516 31.244 28.738 -0.016 0.000 1.467 18 Q HN 0.683 nan 8.270 nan 0.000 0.402 19 E N 1.419 121.631 120.200 0.019 0.000 2.299 19 E HA 0.076 4.426 4.350 -0.000 0.000 0.272 19 E C -1.153 175.388 176.600 -0.099 0.000 1.043 19 E CA 0.202 56.603 56.400 0.002 0.000 0.895 19 E CB 0.448 30.146 29.700 -0.003 0.000 1.011 19 E HN 0.388 nan 8.360 nan 0.000 0.432 20 H N 2.420 121.361 119.070 -0.215 0.000 2.529 20 H HA 0.268 4.824 4.556 -0.000 0.000 0.348 20 H C -0.567 174.670 175.328 -0.151 0.000 1.152 20 H CA -0.695 55.246 56.048 -0.180 0.000 1.202 20 H CB 1.423 31.066 29.762 -0.198 0.000 1.562 20 H HN 0.480 nan 8.280 nan 0.000 0.515 21 E N 2.155 122.356 120.200 0.001 0.000 2.166 21 E HA 0.386 4.736 4.350 -0.000 0.000 0.275 21 E C -1.152 175.402 176.600 -0.078 0.000 0.941 21 E CA -0.808 55.571 56.400 -0.036 0.000 0.784 21 E CB 1.250 30.907 29.700 -0.072 0.000 1.115 21 E HN 0.312 nan 8.360 nan 0.000 0.399 22 V N 4.395 124.234 119.914 -0.125 0.000 2.394 22 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 22 V C 0.069 175.871 176.094 -0.487 0.000 1.031 22 V CA -0.395 61.745 62.300 -0.266 0.000 0.881 22 V CB 1.271 33.055 31.823 -0.065 0.000 0.982 22 V HN 0.707 nan 8.190 nan 0.000 0.451 23 E N 3.584 123.563 120.200 -0.368 0.000 2.369 23 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 23 E C -1.149 175.367 176.600 -0.140 0.000 0.909 23 E CA -1.003 55.210 56.400 -0.312 0.000 0.775 23 E CB 2.209 31.787 29.700 -0.203 0.000 1.270 23 E HN 0.571 nan 8.360 nan 0.000 0.445 24 K N 1.787 122.164 120.400 -0.039 0.000 2.248 24 K HA 0.246 4.566 4.320 -0.000 0.000 0.281 24 K C -0.726 175.867 176.600 -0.012 0.000 1.054 24 K CA -0.586 55.717 56.287 0.028 0.000 0.903 24 K CB 1.549 34.109 32.500 0.101 0.000 1.077 24 K HN 0.275 nan 8.250 nan 0.000 0.474 25 V N 5.247 125.150 119.914 -0.019 0.000 2.486 25 V HA -0.082 4.038 4.120 -0.000 0.000 0.290 25 V C 0.836 176.925 176.094 -0.009 0.000 0.991 25 V CA 0.527 62.817 62.300 -0.016 0.000 1.142 25 V CB -0.631 31.186 31.823 -0.010 0.000 0.926 25 V HN 0.637 nan 8.190 nan 0.000 0.472 26 R N 3.186 123.680 120.500 -0.009 0.000 2.531 26 R HA 0.345 4.685 4.340 -0.000 0.000 0.273 26 R C 0.288 176.586 176.300 -0.003 0.000 1.070 26 R CA -0.447 55.650 56.100 -0.006 0.000 1.112 26 R CB 0.802 31.098 30.300 -0.007 0.000 1.049 26 R HN 0.648 nan 8.270 nan 0.000 0.508 27 S N 0.703 116.403 115.700 -0.001 0.000 2.505 27 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 27 S C 0.311 174.913 174.600 0.003 0.000 1.274 27 S CA -0.611 57.590 58.200 0.002 0.000 1.053 27 S CB 1.312 64.513 63.200 0.003 0.000 0.919 27 S HN 0.697 nan 8.310 nan 0.000 0.490 28 G N 2.707 111.511 108.800 0.006 0.000 2.390 28 G HA2 0.327 4.287 3.960 -0.000 0.000 0.270 28 G HA3 0.327 4.287 3.960 -0.000 0.000 0.270 28 G C -0.061 174.843 174.900 0.008 0.000 1.211 28 G CA -0.652 44.452 45.100 0.006 0.000 0.842 28 G HN 0.617 nan 8.290 nan 0.000 0.519 29 R N 0.752 121.256 120.500 0.006 0.000 2.734 29 R HA 0.086 4.426 4.340 -0.000 0.000 0.266 29 R C 0.329 176.635 176.300 0.009 0.000 1.044 29 R CA 0.214 56.318 56.100 0.006 0.000 1.128 29 R CB 0.454 30.757 30.300 0.004 0.000 1.010 29 R HN 0.579 nan 8.270 nan 0.000 0.461 30 Q N 0.139 119.945 119.800 0.010 0.000 2.256 30 Q HA 0.076 4.416 4.340 -0.000 0.000 0.254 30 Q C 1.030 177.036 176.000 0.009 0.000 0.916 30 Q CA -0.184 55.626 55.803 0.013 0.000 0.932 30 Q CB 1.722 30.468 28.738 0.014 0.000 1.207 30 Q HN 0.742 nan 8.270 nan 0.000 0.426 31 T N -1.436 113.125 114.554 0.012 0.000 2.985 31 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 31 T C 1.303 176.006 174.700 0.005 0.000 1.076 31 T CA 0.534 62.639 62.100 0.009 0.000 1.135 31 T CB -0.098 68.778 68.868 0.013 0.000 0.890 31 T HN 0.954 nan 8.240 nan 0.000 0.480 32 G N 1.281 110.085 108.800 0.006 0.000 2.176 32 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 32 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 32 G C 0.427 175.323 174.900 -0.007 0.000 1.024 32 G CA 0.513 45.610 45.100 -0.004 0.000 0.755 32 G HN 0.569 nan 8.290 nan 0.000 0.507 33 M N -1.349 118.256 119.600 0.007 0.000 2.416 33 M HA 0.261 4.741 4.480 -0.000 0.000 0.337 33 M C 0.800 177.121 176.300 0.036 0.000 1.074 33 M CA -0.153 55.154 55.300 0.012 0.000 0.968 33 M CB 0.603 33.211 32.600 0.015 0.000 1.472 33 M HN 0.043 nan 8.290 nan 0.000 0.539 34 K N -0.414 120.015 120.400 0.048 0.000 2.107 34 K HA 0.032 4.352 4.320 -0.000 0.000 0.251 34 K C 0.301 176.978 176.600 0.128 0.000 1.012 34 K CA -0.176 56.172 56.287 0.102 0.000 0.920 34 K CB 0.454 33.021 32.500 0.112 0.000 1.033 34 K HN 0.170 nan 8.250 nan 0.000 0.478 35 W N 1.851 123.163 121.300 0.020 0.000 2.325 35 W HA -0.241 4.419 4.660 0.000 0.000 0.299 35 W C 1.406 177.948 176.519 0.039 0.000 1.215 35 W CA 1.330 58.690 57.345 0.025 0.000 1.244 35 W CB -0.158 29.319 29.460 0.028 0.000 1.140 35 W HN 0.613 nan 8.180 nan 0.000 0.523 36 I N 1.290 121.879 120.570 0.031 0.000 2.286 36 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 36 I C 1.975 177.959 176.117 -0.221 0.000 1.115 36 I CA 2.089 63.287 61.300 -0.169 0.000 1.392 36 I CB -0.705 37.374 38.000 0.131 0.000 1.065 36 I HN 0.017 nan 8.210 nan 0.000 0.418 37 D N -0.032 120.286 120.400 -0.136 0.000 2.178 37 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 37 D C 2.221 178.379 176.300 -0.236 0.000 0.974 37 D CA 0.951 54.864 54.000 -0.146 0.000 0.841 37 D CB -0.064 40.692 40.800 -0.073 0.000 0.953 37 D HN 0.430 nan 8.370 nan 0.000 0.478 38 R N 0.564 120.900 120.500 -0.273 0.000 2.093 38 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 38 R C 2.359 178.423 176.300 -0.394 0.000 1.101 38 R CA 0.519 56.450 56.100 -0.281 0.000 0.979 38 R CB -0.125 30.046 30.300 -0.214 0.000 0.877 38 R HN 0.178 nan 8.270 nan 0.000 0.441 39 Q N 0.822 120.264 119.800 -0.597 0.000 2.167 39 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 39 Q C 2.111 177.711 176.000 -0.666 0.000 0.970 39 Q CA 1.285 56.748 55.803 -0.567 0.000 0.855 39 Q CB 0.096 28.405 28.738 -0.715 0.000 0.911 39 Q HN 0.179 nan 8.270 nan 0.000 0.438 40 R N 0.329 120.298 120.500 -0.884 0.000 2.073 40 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 40 R C 1.861 177.732 176.300 -0.715 0.000 1.134 40 R CA 1.853 57.159 56.100 -1.323 0.000 0.952 40 R CB 0.025 29.823 30.300 -0.836 0.000 0.850 40 R HN 0.318 nan 8.270 nan 0.000 0.433 41 E N -0.229 119.710 120.200 -0.435 0.000 2.047 41 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 41 E C 2.279 178.743 176.600 -0.226 0.000 0.987 41 E CA 0.933 57.171 56.400 -0.272 0.000 0.799 41 E CB -0.067 29.517 29.700 -0.192 0.000 0.752 41 E HN 0.321 nan 8.360 nan 0.000 0.449 42 R N 0.735 121.100 120.500 -0.225 0.000 2.082 42 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 42 R C 1.761 177.988 176.300 -0.122 0.000 1.136 42 R CA 1.503 57.515 56.100 -0.147 0.000 0.935 42 R CB -0.226 29.998 30.300 -0.126 0.000 0.842 42 R HN 0.101 nan 8.270 nan 0.000 0.430 43 N N 0.036 118.645 118.700 -0.151 0.000 2.521 43 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 43 N C -0.439 175.047 175.510 -0.040 0.000 1.146 43 N CA 0.444 53.463 53.050 -0.053 0.000 0.893 43 N CB 0.456 38.985 38.487 0.070 0.000 0.975 43 N HN -0.031 nan 8.380 nan 0.000 0.451 44 S N -0.338 115.290 115.700 -0.119 0.000 2.438 44 S HA 0.727 5.197 4.470 -0.000 0.000 0.293 44 S C 0.708 175.280 174.600 -0.047 0.000 1.141 44 S CA -0.615 57.542 58.200 -0.072 0.000 1.080 44 S CB 1.718 64.841 63.200 -0.129 0.000 0.978 44 S HN 0.406 nan 8.310 nan 0.000 0.479 45 G N 1.915 110.705 108.800 -0.016 0.000 2.894 45 G HA2 0.459 4.419 3.960 -0.000 0.000 0.164 45 G HA3 0.459 4.419 3.960 -0.000 0.000 0.164 45 G C -0.903 173.995 174.900 -0.004 0.000 1.180 45 G CA -0.829 44.263 45.100 -0.014 0.000 0.997 45 G HN 0.607 nan 8.290 nan 0.000 0.572 46 I N 2.404 122.973 120.570 -0.002 0.000 2.598 46 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 46 I C 1.265 177.386 176.117 0.007 0.000 1.140 46 I CA 1.598 62.899 61.300 0.002 0.000 1.420 46 I CB -0.055 37.945 38.000 0.001 0.000 1.387 46 I HN 1.212 nan 8.210 nan 0.000 0.553 47 G N 5.460 114.265 108.800 0.007 0.000 2.568 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 47 G C -0.299 174.611 174.900 0.016 0.000 1.321 47 G CA -0.342 44.764 45.100 0.011 0.000 0.893 47 G HN 0.803 nan 8.290 nan 0.000 0.569 48 N N 0.984 119.696 118.700 0.019 0.000 2.492 48 N HA 0.366 5.106 4.740 -0.000 0.000 0.260 48 N C 0.090 175.624 175.510 0.039 0.000 1.215 48 N CA 0.552 53.617 53.050 0.025 0.000 0.923 48 N CB 0.518 39.017 38.487 0.019 0.000 1.092 48 N HN 0.420 nan 8.380 nan 0.000 0.448 49 D N 2.636 123.072 120.400 0.059 0.000 2.755 49 D HA 0.221 4.861 4.640 -0.000 0.000 0.257 49 D C 1.216 177.590 176.300 0.123 0.000 1.291 49 D CA 0.204 54.267 54.000 0.106 0.000 0.836 49 D CB -0.298 40.584 40.800 0.136 0.000 1.059 49 D HN 0.770 nan 8.370 nan 0.000 0.486 50 G N 3.112 111.943 108.800 0.051 0.000 2.634 50 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.309 50 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.309 50 G C 1.259 176.118 174.900 -0.068 0.000 1.265 50 G CA 0.951 46.047 45.100 -0.006 0.000 0.998 50 G HN 0.424 nan 8.290 nan 0.000 0.551 51 K N -0.267 120.007 120.400 -0.211 0.000 2.113 51 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 51 K C 2.222 178.633 176.600 -0.315 0.000 1.047 51 K CA 2.413 58.501 56.287 -0.332 0.000 0.928 51 K CB -0.412 31.774 32.500 -0.523 0.000 0.716 51 K HN 0.445 nan 8.250 nan 0.000 0.446 52 F N 1.599 121.538 119.950 -0.019 0.000 2.805 52 F HA 0.049 4.576 4.527 -0.000 0.000 0.301 52 F C 1.502 177.290 175.800 -0.020 0.000 1.196 52 F CA 0.069 58.053 58.000 -0.026 0.000 1.439 52 F CB 0.248 39.224 39.000 -0.040 0.000 1.117 52 F HN 0.024 nan 8.300 nan 0.000 0.581 53 S N -1.218 114.534 115.700 0.087 0.000 2.540 53 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 53 S C 0.747 175.362 174.600 0.025 0.000 1.008 53 S CA -0.337 57.897 58.200 0.056 0.000 0.939 53 S CB 0.201 63.426 63.200 0.042 0.000 0.865 53 S HN 0.148 nan 8.310 nan 0.000 0.499 54 K N 1.880 122.284 120.400 0.005 0.000 2.168 54 K HA 0.415 4.735 4.320 -0.000 0.000 0.258 54 K C -0.115 176.489 176.600 0.007 0.000 1.010 54 K CA -0.308 55.976 56.287 -0.006 0.000 0.929 54 K CB 0.965 33.447 32.500 -0.030 0.000 0.998 54 K HN 0.111 nan 8.250 nan 0.000 0.479 55 V N -1.169 118.748 119.914 0.004 0.000 2.960 55 V HA 0.446 4.566 4.120 -0.000 0.000 0.315 55 V C -2.412 173.684 176.094 0.004 0.000 1.087 55 V CA -2.375 59.930 62.300 0.008 0.000 0.982 55 V CB 0.698 32.526 31.823 0.007 0.000 1.039 55 V HN 0.634 nan 8.190 nan 0.000 0.437 56 P HA 0.139 nan 4.420 nan 0.000 0.262 56 P C 0.865 178.166 177.300 0.001 0.000 1.151 56 P CA 1.303 64.406 63.100 0.005 0.000 0.757 56 P CB 0.066 31.769 31.700 0.006 0.000 0.754 57 G N 1.781 110.581 108.800 0.000 0.000 2.434 57 G HA2 0.361 4.321 3.960 -0.000 0.000 0.150 57 G HA3 0.361 4.321 3.960 -0.000 0.000 0.150 57 G C 0.474 175.373 174.900 -0.001 0.000 1.744 57 G CA 0.489 45.588 45.100 -0.001 0.000 0.973 57 G HN 0.777 nan 8.290 nan 0.000 0.397 58 G N -2.202 106.597 108.800 -0.001 0.000 3.085 58 G HA2 0.536 4.496 3.960 -0.000 0.000 0.264 58 G HA3 0.536 4.496 3.960 -0.000 0.000 0.264 58 G C -1.859 173.039 174.900 -0.003 0.000 1.206 58 G CA -0.276 44.823 45.100 -0.002 0.000 0.809 58 G HN 0.413 nan 8.290 nan 0.000 0.592 59 D N -0.041 120.357 120.400 -0.004 0.000 2.819 59 D HA 0.468 5.108 4.640 -0.000 0.000 0.232 59 D C -0.875 175.422 176.300 -0.005 0.000 1.160 59 D CA -0.488 53.508 54.000 -0.005 0.000 0.858 59 D CB 2.917 43.713 40.800 -0.007 0.000 1.610 59 D HN 0.152 nan 8.370 nan 0.000 0.481 60 K N 1.691 122.088 120.400 -0.007 0.000 2.144 60 K HA 0.337 4.657 4.320 -0.000 0.000 0.270 60 K C -1.392 175.204 176.600 -0.008 0.000 1.005 60 K CA -1.550 54.733 56.287 -0.006 0.000 0.932 60 K CB 0.805 33.301 32.500 -0.006 0.000 1.021 60 K HN 0.063 nan 8.250 nan 0.000 0.462 61 P HA -0.058 nan 4.420 nan 0.000 0.220 61 P C -0.591 176.703 177.300 -0.011 0.000 1.148 61 P CA 0.872 63.968 63.100 -0.007 0.000 0.803 61 P CB 0.415 32.114 31.700 -0.003 0.000 0.782 62 T N 0.522 115.068 114.554 -0.013 0.000 3.105 62 T HA 0.260 4.610 4.350 -0.000 0.000 0.321 62 T C -0.528 174.155 174.700 -0.029 0.000 1.135 62 T CA -0.834 61.254 62.100 -0.021 0.000 1.053 62 T CB 2.272 71.131 68.868 -0.014 0.000 1.133 62 T HN -0.145 nan 8.240 nan 0.000 0.463 63 K N 2.294 122.666 120.400 -0.047 0.000 2.095 63 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 63 K C 0.179 176.722 176.600 -0.094 0.000 0.977 63 K CA -0.803 55.449 56.287 -0.058 0.000 0.900 63 K CB 1.789 34.253 32.500 -0.060 0.000 1.060 63 K HN 0.458 nan 8.250 nan 0.000 0.449 64 K N 0.711 121.054 120.400 -0.095 0.000 2.140 64 K HA 0.168 4.488 4.320 -0.000 0.000 0.237 64 K C -0.075 176.374 176.600 -0.251 0.000 1.045 64 K CA -0.208 55.989 56.287 -0.150 0.000 0.896 64 K CB 0.373 32.830 32.500 -0.073 0.000 1.122 64 K HN 0.448 nan 8.250 nan 0.000 0.503 65 T N 0.998 115.300 114.554 -0.420 0.000 2.780 65 T HA 0.060 4.410 4.350 -0.000 0.000 0.294 65 T C -0.511 174.046 174.700 -0.238 0.000 0.949 65 T CA -0.394 61.409 62.100 -0.495 0.000 1.074 65 T CB 0.605 68.824 68.868 -1.081 0.000 0.910 65 T HN 0.360 nan 8.240 nan 0.000 0.501 66 D N 3.719 124.023 120.400 -0.159 0.000 2.493 66 D HA 0.407 5.047 4.640 -0.000 0.000 0.235 66 D C -0.561 175.708 176.300 -0.051 0.000 1.117 66 D CA -0.353 53.606 54.000 -0.068 0.000 0.930 66 D CB -0.104 40.665 40.800 -0.052 0.000 1.010 66 D HN 0.410 nan 8.370 nan 0.000 0.514 67 L N 1.680 122.885 121.223 -0.030 0.000 2.303 67 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 67 L C 0.292 177.101 176.870 -0.102 0.000 1.011 67 L CA -1.048 53.736 54.840 -0.093 0.000 0.818 67 L CB 2.093 44.038 42.059 -0.190 0.000 1.326 67 L HN -0.096 nan 8.230 nan 0.000 0.435 68 K N 1.187 121.449 120.400 -0.229 0.000 2.463 68 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 68 K C -1.818 174.597 176.600 -0.308 0.000 0.942 68 K CA -0.593 55.600 56.287 -0.156 0.000 0.814 68 K CB 1.742 34.188 32.500 -0.090 0.000 1.122 68 K HN 0.297 nan 8.250 nan 0.000 0.425 69 Y N 2.267 122.457 120.300 -0.182 0.000 2.454 69 Y HA 0.282 4.832 4.550 0.000 0.000 0.345 69 Y C 0.332 176.231 175.900 -0.001 0.000 0.970 69 Y CA -0.634 57.362 58.100 -0.172 0.000 1.204 69 Y CB 0.859 39.021 38.460 -0.496 0.000 1.122 69 Y HN 0.185 nan 8.280 nan 0.000 0.514 70 R N 2.213 122.790 120.500 0.128 0.000 2.255 70 R HA 0.348 4.688 4.340 -0.000 0.000 0.326 70 R C -0.654 175.591 176.300 -0.092 0.000 0.986 70 R CA -0.650 55.487 56.100 0.063 0.000 0.847 70 R CB 1.240 31.526 30.300 -0.023 0.000 1.111 70 R HN 0.747 nan 8.270 nan 0.000 0.452 71 C N 2.887 122.040 119.300 -0.246 0.000 2.653 71 C HA 0.182 4.642 4.460 -0.000 0.000 0.421 71 C C 2.036 176.836 174.990 -0.317 0.000 1.334 71 C CA -0.106 58.532 59.018 -0.634 0.000 1.885 71 C CB -0.124 27.367 27.740 -0.414 0.000 2.645 71 C HN 1.019 nan 8.230 nan 0.000 0.601 72 G N 2.715 111.332 108.800 -0.306 0.000 2.484 72 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 72 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 72 G C 1.408 176.239 174.900 -0.114 0.000 1.130 72 G CA 1.002 46.007 45.100 -0.159 0.000 0.784 72 G HN 0.906 nan 8.290 nan 0.000 0.543 73 E N -0.674 119.452 120.200 -0.122 0.000 2.192 73 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 73 E C 2.531 179.089 176.600 -0.070 0.000 0.922 73 E CA 0.697 57.050 56.400 -0.079 0.000 0.924 73 E CB -0.020 29.643 29.700 -0.062 0.000 0.911 73 E HN 0.398 nan 8.360 nan 0.000 0.478 74 C N -0.408 118.847 119.300 -0.075 0.000 2.481 74 C HA 0.438 4.898 4.460 -0.000 0.000 0.275 74 C C 1.844 176.795 174.990 -0.065 0.000 1.419 74 C CA 0.281 59.264 59.018 -0.058 0.000 1.773 74 C CB -0.872 26.844 27.740 -0.041 0.000 1.862 74 C HN 0.619 nan 8.230 nan 0.000 0.530 75 G N 0.843 109.597 108.800 -0.076 0.000 2.155 75 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 75 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 75 G C -0.032 174.835 174.900 -0.055 0.000 0.983 75 G CA 0.643 45.702 45.100 -0.068 0.000 0.676 75 G HN 0.751 nan 8.290 nan 0.000 0.528 76 K N 0.055 120.427 120.400 -0.046 0.000 2.095 76 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 76 K C 0.305 176.963 176.600 0.097 0.000 0.977 76 K CA -0.017 56.241 56.287 -0.048 0.000 0.900 76 K CB 1.691 34.041 32.500 -0.250 0.000 1.060 76 K HN 0.474 nan 8.250 nan 0.000 0.449 77 A N 1.834 124.727 122.820 0.122 0.000 2.356 77 A HA 0.498 4.818 4.320 -0.000 0.000 0.323 77 A C -1.085 176.702 177.584 0.339 0.000 1.119 77 A CA -0.704 51.454 52.037 0.202 0.000 0.790 77 A CB 0.765 19.817 19.000 0.087 0.000 1.273 77 A HN 0.922 nan 8.150 nan 0.000 0.452 78 H N 0.365 119.594 119.070 0.266 0.000 2.865 78 H HA 0.751 5.307 4.556 0.000 0.000 0.372 78 H C -1.850 173.620 175.328 0.237 0.000 1.173 78 H CA -0.968 55.209 56.048 0.215 0.000 1.147 78 H CB 0.944 30.763 29.762 0.095 0.000 1.805 78 H HN 0.499 nan 8.280 nan 0.000 0.553 79 L N 1.565 122.913 121.223 0.208 0.000 2.334 79 L HA 0.628 4.968 4.340 -0.000 0.000 0.270 79 L C 0.428 177.427 176.870 0.215 0.000 1.018 79 L CA -0.884 54.068 54.840 0.187 0.000 0.811 79 L CB 1.652 43.801 42.059 0.149 0.000 1.271 79 L HN 0.540 nan 8.230 nan 0.000 0.443 80 R N -0.074 120.562 120.500 0.226 0.000 2.888 80 R HA 0.367 4.707 4.340 -0.000 0.000 0.264 80 R C -1.073 175.341 176.300 0.190 0.000 1.045 80 R CA -1.005 55.200 56.100 0.175 0.000 0.962 80 R CB 2.022 32.373 30.300 0.085 0.000 1.210 80 R HN 0.530 nan 8.270 nan 0.000 0.479 81 E N 0.076 120.377 120.200 0.167 0.000 2.373 81 E HA 0.188 4.538 4.350 -0.000 0.000 0.267 81 E C -0.308 176.442 176.600 0.250 0.000 1.032 81 E CA -0.138 56.361 56.400 0.165 0.000 0.889 81 E CB 0.905 30.686 29.700 0.134 0.000 0.984 81 E HN 0.665 nan 8.360 nan 0.000 0.425 82 G N 2.861 111.769 108.800 0.180 0.000 2.511 82 G HA2 0.458 4.418 3.960 -0.000 0.000 0.316 82 G HA3 0.458 4.418 3.960 -0.000 0.000 0.316 82 G C -1.567 173.481 174.900 0.247 0.000 1.210 82 G CA -0.719 44.462 45.100 0.134 0.000 0.969 82 G HN 0.673 nan 8.290 nan 0.000 0.492 83 W N -0.461 120.864 121.300 0.041 0.000 2.998 83 W HA 0.671 5.331 4.660 -0.000 0.000 0.335 83 W C -0.225 176.303 176.519 0.014 0.000 1.110 83 W CA -1.613 55.747 57.345 0.024 0.000 1.230 83 W CB 1.061 30.534 29.460 0.022 0.000 1.405 83 W HN 0.450 nan 8.180 nan 0.000 0.493 84 R N 2.660 123.210 120.500 0.083 0.000 2.486 84 R HA 0.366 4.706 4.340 -0.000 0.000 0.303 84 R C -0.277 176.028 176.300 0.008 0.000 0.958 84 R CA 0.831 56.932 56.100 0.002 0.000 1.077 84 R CB 0.206 30.531 30.300 0.043 0.000 0.921 84 R HN 0.630 nan 8.270 nan 0.000 0.406 85 A N 1.949 124.711 122.820 -0.097 0.000 2.429 85 A HA 0.436 4.756 4.320 -0.000 0.000 0.289 85 A C 0.818 178.360 177.584 -0.071 0.000 1.043 85 A CA -0.486 51.510 52.037 -0.067 0.000 0.722 85 A CB 1.728 20.628 19.000 -0.168 0.000 1.243 85 A HN 0.774 nan 8.150 nan 0.000 0.415 86 G N 0.688 109.469 108.800 -0.031 0.000 2.471 86 G HA2 0.203 4.163 3.960 -0.000 0.000 0.219 86 G HA3 0.203 4.163 3.960 -0.000 0.000 0.219 86 G C 0.721 175.591 174.900 -0.050 0.000 1.125 86 G CA 1.159 46.239 45.100 -0.035 0.000 0.775 86 G HN 0.920 nan 8.290 nan 0.000 0.548 87 R N -1.829 118.634 120.500 -0.061 0.000 2.664 87 R HA 0.505 4.845 4.340 -0.000 0.000 0.260 87 R C -2.531 173.703 176.300 -0.110 0.000 1.062 87 R CA -0.808 55.245 56.100 -0.080 0.000 0.902 87 R CB 0.975 31.241 30.300 -0.057 0.000 1.258 87 R HN 0.056 nan 8.270 nan 0.000 0.465 88 L N 2.282 123.405 121.223 -0.167 0.000 2.438 88 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 88 L C -1.479 175.168 176.870 -0.372 0.000 0.972 88 L CA -0.017 54.662 54.840 -0.268 0.000 0.831 88 L CB 2.115 43.965 42.059 -0.348 0.000 1.273 88 L HN 0.691 nan 8.230 nan 0.000 0.405 89 E N 4.675 124.655 120.200 -0.366 0.000 2.241 89 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 89 E C -1.383 175.025 176.600 -0.320 0.000 0.882 89 E CA -0.510 55.702 56.400 -0.314 0.000 0.769 89 E CB 1.615 31.244 29.700 -0.119 0.000 1.185 89 E HN 0.336 nan 8.360 nan 0.000 0.415 90 F N 1.442 121.405 119.950 0.023 0.000 2.418 90 F HA 0.150 4.677 4.527 -0.000 0.000 0.341 90 F C 0.968 176.786 175.800 0.031 0.000 1.120 90 F CA -0.336 57.684 58.000 0.033 0.000 1.232 90 F CB 0.637 39.656 39.000 0.032 0.000 1.175 90 F HN 0.209 nan 8.300 nan 0.000 0.569 91 Q N 2.732 122.673 119.800 0.234 0.000 2.368 91 Q HA 0.363 4.703 4.340 -0.000 0.000 0.256 91 Q C -0.658 175.423 176.000 0.135 0.000 0.980 91 Q CA -0.578 55.309 55.803 0.140 0.000 0.887 91 Q CB 1.377 30.175 28.738 0.100 0.000 1.221 91 Q HN 0.676 nan 8.270 nan 0.000 0.458 92 E N 0.000 120.263 120.200 0.105 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.447 56.400 0.078 0.000 0.976 92 E CB 0.000 29.741 29.700 0.068 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440