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 3abk_1_H DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.591 176.600 -0.014 0.000 0.988 7 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 7 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 8 I N -0.708 119.863 120.570 0.001 0.000 5.449 8 I HA -0.175 3.995 4.170 -0.000 0.000 0.275 8 I C -0.131 176.010 176.117 0.039 0.000 1.813 8 I CA 0.189 61.485 61.300 -0.006 0.000 2.037 8 I CB -0.426 37.541 38.000 -0.055 0.000 3.344 8 I HN 0.104 nan 8.210 nan 0.000 0.169 9 K N 0.643 121.085 120.400 0.070 0.000 2.772 9 K HA 0.614 4.934 4.320 -0.000 0.000 0.312 9 K C 1.125 177.800 176.600 0.124 0.000 0.981 9 K CA 0.563 56.929 56.287 0.131 0.000 1.289 9 K CB 0.221 32.793 32.500 0.119 0.000 1.516 9 K HN 0.235 nan 8.250 nan 0.000 0.674 10 N N -1.281 117.496 118.700 0.129 0.000 3.049 10 N HA -0.235 4.505 4.740 -0.000 0.000 0.243 10 N C -1.348 174.249 175.510 0.145 0.000 1.053 10 N CA 0.328 53.445 53.050 0.111 0.000 0.869 10 N CB -1.653 36.880 38.487 0.077 0.000 1.114 10 N HN 0.491 nan 8.380 nan 0.000 0.547 11 Y N 2.666 123.011 120.300 0.074 0.000 2.852 11 Y HA -0.163 4.387 4.550 -0.000 0.000 0.343 11 Y C 1.877 177.787 175.900 0.017 0.000 1.280 11 Y CA 1.377 59.514 58.100 0.061 0.000 1.604 11 Y CB 0.449 38.916 38.460 0.011 0.000 1.216 11 Y HN 0.136 nan 8.280 nan 0.000 0.541 12 Q N 2.772 122.383 119.800 -0.315 0.000 2.240 12 Q HA 0.099 4.439 4.340 -0.000 0.000 0.194 12 Q C 0.442 176.130 176.000 -0.519 0.000 0.982 12 Q CA 0.982 56.618 55.803 -0.279 0.000 0.842 12 Q CB 0.397 29.034 28.738 -0.169 0.000 0.941 12 Q HN 0.647 nan 8.270 nan 0.000 0.516 13 T N -1.181 112.951 114.554 -0.704 0.000 2.696 13 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 13 T C -1.682 172.593 174.700 -0.709 0.000 1.095 13 T CA -0.336 61.377 62.100 -0.646 0.000 1.026 13 T CB 1.410 70.148 68.868 -0.217 0.000 1.390 13 T HN 0.256 nan 8.240 nan 0.000 0.513 14 A N 3.321 125.981 122.820 -0.267 0.000 2.524 14 A HA 0.520 4.840 4.320 -0.000 0.000 0.250 14 A C -1.948 175.642 177.584 0.010 0.000 1.078 14 A CA -0.645 51.347 52.037 -0.074 0.000 0.761 14 A CB -0.676 18.337 19.000 0.021 0.000 1.012 14 A HN 0.634 nan 8.150 nan 0.000 0.500 15 P HA 0.220 nan 4.420 nan 0.000 0.274 15 P C -0.054 177.392 177.300 0.244 0.000 1.246 15 P CA -0.501 62.716 63.100 0.195 0.000 0.795 15 P CB 0.355 32.223 31.700 0.280 0.000 1.006 16 F N 1.293 121.312 119.950 0.114 0.000 2.629 16 F HA 0.019 4.546 4.527 -0.000 0.000 0.377 16 F C 0.330 176.231 175.800 0.170 0.000 1.101 16 F CA 0.558 58.634 58.000 0.127 0.000 1.301 16 F CB 0.187 39.242 39.000 0.092 0.000 1.062 16 F HN 0.158 nan 8.300 nan 0.000 0.583 17 D N 3.951 124.009 120.400 -0.570 0.000 2.492 17 D HA 0.135 4.775 4.640 -0.000 0.000 0.248 17 D C 0.495 176.308 176.300 -0.811 0.000 1.101 17 D CA -0.109 53.659 54.000 -0.387 0.000 0.840 17 D CB 1.884 42.740 40.800 0.092 0.000 1.209 17 D HN 0.610 nan 8.370 nan 0.000 0.524 18 S N 3.580 118.909 115.700 -0.618 0.000 2.481 18 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 18 S C 1.546 175.971 174.600 -0.291 0.000 0.996 18 S CA 0.277 58.227 58.200 -0.417 0.000 0.942 18 S CB -0.025 63.158 63.200 -0.027 0.000 0.768 18 S HN 0.497 nan 8.310 nan 0.000 0.520 19 R N 0.139 120.403 120.500 -0.394 0.000 2.189 19 R HA 0.103 4.443 4.340 -0.000 0.000 0.223 19 R C -0.331 175.519 176.300 -0.750 0.000 1.092 19 R CA 0.917 56.627 56.100 -0.651 0.000 0.989 19 R CB -0.227 29.421 30.300 -1.087 0.000 0.876 19 R HN 0.516 nan 8.270 nan 0.000 0.457 20 F N 0.431 120.331 119.950 -0.085 0.000 2.622 20 F HA 0.286 4.813 4.527 -0.000 0.000 0.338 20 F C -1.817 173.963 175.800 -0.034 0.000 1.334 20 F CA -1.874 56.114 58.000 -0.019 0.000 1.179 20 F CB 1.860 40.870 39.000 0.017 0.000 1.471 20 F HN -0.152 nan 8.300 nan 0.000 0.576 21 P HA 0.103 nan 4.420 nan 0.000 0.261 21 P C -0.256 177.193 177.300 0.249 0.000 1.268 21 P CA 0.453 63.696 63.100 0.238 0.000 0.833 21 P CB 0.555 32.415 31.700 0.267 0.000 1.231 22 N N -0.293 118.525 118.700 0.197 0.000 2.776 22 N HA 0.179 4.919 4.740 -0.000 0.000 0.319 22 N C 1.286 176.882 175.510 0.143 0.000 1.316 22 N CA -0.544 52.600 53.050 0.157 0.000 0.890 22 N CB 0.515 39.081 38.487 0.131 0.000 1.165 22 N HN -0.103 nan 8.380 nan 0.000 0.596 23 Q N -0.080 119.787 119.800 0.111 0.000 2.123 23 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 23 Q C -0.107 175.949 176.000 0.093 0.000 0.966 23 Q CA 0.838 56.696 55.803 0.093 0.000 0.845 23 Q CB -0.068 28.713 28.738 0.071 0.000 0.907 23 Q HN 0.352 nan 8.270 nan 0.000 0.439 24 N N 1.116 119.877 118.700 0.102 0.000 2.411 24 N HA -0.029 4.711 4.740 -0.000 0.000 0.259 24 N C -0.117 175.465 175.510 0.119 0.000 1.103 24 N CA 0.323 53.436 53.050 0.105 0.000 0.954 24 N CB 0.858 39.406 38.487 0.103 0.000 1.085 24 N HN -0.005 nan 8.380 nan 0.000 0.485 25 Q N 2.186 122.047 119.800 0.101 0.000 2.198 25 Q HA 0.116 4.456 4.340 -0.000 0.000 0.209 25 Q C 0.726 176.772 176.000 0.078 0.000 0.848 25 Q CA 0.064 55.909 55.803 0.070 0.000 0.974 25 Q CB 0.277 29.045 28.738 0.050 0.000 1.115 25 Q HN 0.626 nan 8.270 nan 0.000 0.494 26 T N 0.579 115.230 114.554 0.161 0.000 2.788 26 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 26 T C 1.849 176.693 174.700 0.240 0.000 1.044 26 T CA 1.436 63.722 62.100 0.309 0.000 1.139 26 T CB 0.099 69.127 68.868 0.267 0.000 0.867 26 T HN 0.183 nan 8.240 nan 0.000 0.454 27 R N 1.508 122.060 120.500 0.086 0.000 2.119 27 R HA 0.076 4.416 4.340 -0.000 0.000 0.222 27 R C 2.268 178.346 176.300 -0.370 0.000 1.088 27 R CA 0.912 57.046 56.100 0.058 0.000 0.984 27 R CB -0.478 29.933 30.300 0.185 0.000 0.884 27 R HN 0.174 nan 8.270 nan 0.000 0.447 28 N N 0.226 118.421 118.700 -0.842 0.000 2.069 28 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 28 N C 1.791 177.174 175.510 -0.211 0.000 1.031 28 N CA 1.643 54.082 53.050 -1.019 0.000 0.852 28 N CB -0.722 37.384 38.487 -0.635 0.000 1.018 28 N HN 0.420 nan 8.380 nan 0.000 0.423 29 c N 0.474 119.110 118.600 0.060 0.000 2.432 29 c HA -0.050 4.520 4.570 -0.000 0.000 0.277 29 c C 2.618 176.974 174.090 0.443 0.000 1.249 29 c CA 0.807 57.314 56.329 0.297 0.000 1.725 29 c CB -1.843 40.886 42.510 0.366 0.000 2.028 29 c HN 0.666 nan 8.230 nan 0.000 0.477 30 W N 1.089 122.518 121.300 0.215 0.000 2.355 30 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 30 W C 2.419 178.967 176.519 0.049 0.000 1.206 30 W CA 1.748 59.142 57.345 0.081 0.000 1.284 30 W CB -0.710 28.747 29.460 -0.005 0.000 1.145 30 W HN 0.446 nan 8.180 nan 0.000 0.502 31 Q N 1.277 121.093 119.800 0.027 0.000 2.030 31 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 31 Q C 1.916 177.900 176.000 -0.026 0.000 0.986 31 Q CA 2.417 58.192 55.803 -0.048 0.000 0.843 31 Q CB -1.130 27.713 28.738 0.175 0.000 0.904 31 Q HN 0.259 nan 8.270 nan 0.000 0.420 32 N N -0.865 117.901 118.700 0.109 0.000 2.205 32 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 32 N C 1.632 177.266 175.510 0.206 0.000 1.015 32 N CA 1.366 54.539 53.050 0.206 0.000 0.862 32 N CB -0.354 38.320 38.487 0.312 0.000 0.986 32 N HN 0.369 nan 8.380 nan 0.000 0.429 33 Y N 1.853 122.152 120.300 -0.001 0.000 2.181 33 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 33 Y C 2.277 178.077 175.900 -0.166 0.000 1.146 33 Y CA 1.208 59.172 58.100 -0.226 0.000 1.164 33 Y CB -0.280 38.059 38.460 -0.203 0.000 0.982 33 Y HN -0.037 nan 8.280 nan 0.000 0.515 34 L N -0.476 120.592 121.223 -0.259 0.000 2.044 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.205 34 L C 2.120 178.810 176.870 -0.299 0.000 1.075 34 L CA 1.429 56.043 54.840 -0.377 0.000 0.747 34 L CB -0.608 41.130 42.059 -0.535 0.000 0.903 34 L HN 0.146 nan 8.230 nan 0.000 0.435 35 D N -0.120 120.088 120.400 -0.321 0.000 2.123 35 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 35 D C 1.867 177.900 176.300 -0.445 0.000 0.992 35 D CA 1.306 54.983 54.000 -0.539 0.000 0.833 35 D CB -0.303 39.883 40.800 -1.022 0.000 0.954 35 D HN 0.187 nan 8.370 nan 0.000 0.455 36 F N 1.154 120.913 119.950 -0.319 0.000 2.069 36 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 36 F C 2.263 177.873 175.800 -0.316 0.000 1.113 36 F CA 1.774 59.682 58.000 -0.154 0.000 1.214 36 F CB -0.530 38.439 39.000 -0.052 0.000 0.978 36 F HN 0.040 nan 8.300 nan 0.000 0.474 37 H N -0.800 117.983 119.070 -0.478 0.000 2.495 37 H HA 0.063 4.619 4.556 -0.000 0.000 0.287 37 H C 2.324 177.381 175.328 -0.452 0.000 1.033 37 H CA 1.235 56.922 56.048 -0.601 0.000 1.307 37 H CB -0.066 29.345 29.762 -0.585 0.000 1.401 37 H HN 0.197 nan 8.280 nan 0.000 0.555 38 R N -0.524 119.816 120.500 -0.267 0.000 2.057 38 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 38 R C 2.539 178.714 176.300 -0.208 0.000 1.136 38 R CA 1.289 57.266 56.100 -0.204 0.000 0.952 38 R CB -0.763 29.424 30.300 -0.188 0.000 0.848 38 R HN 0.359 nan 8.270 nan 0.000 0.430 39 c N 1.460 119.922 118.600 -0.231 0.000 2.398 39 c HA -0.174 4.396 4.570 -0.000 0.000 0.276 39 c C 2.603 176.547 174.090 -0.244 0.000 1.222 39 c CA 1.647 57.873 56.329 -0.171 0.000 1.746 39 c CB -0.851 41.628 42.510 -0.051 0.000 2.039 39 c HN 0.601 nan 8.230 nan 0.000 0.470 40 E N -0.069 119.855 120.200 -0.461 0.000 2.268 40 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 40 E C 2.219 178.662 176.600 -0.261 0.000 0.995 40 E CA 0.962 57.094 56.400 -0.448 0.000 0.836 40 E CB -0.302 28.912 29.700 -0.810 0.000 0.763 40 E HN 0.691 nan 8.360 nan 0.000 0.491 41 K N 0.266 120.532 120.400 -0.223 0.000 2.007 41 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 41 K C 2.161 178.699 176.600 -0.104 0.000 1.047 41 K CA 1.019 57.223 56.287 -0.138 0.000 0.937 41 K CB -0.203 32.226 32.500 -0.119 0.000 0.718 41 K HN 0.172 nan 8.250 nan 0.000 0.438 42 A N 1.562 124.321 122.820 -0.102 0.000 1.892 42 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 42 A C 2.045 179.592 177.584 -0.062 0.000 1.188 42 A CA 1.686 53.680 52.037 -0.071 0.000 0.631 42 A CB -0.396 18.566 19.000 -0.063 0.000 0.822 42 A HN 0.242 nan 8.150 nan 0.000 0.447 43 M N -0.909 118.646 119.600 -0.074 0.000 2.214 43 M HA -0.048 4.432 4.480 -0.000 0.000 0.257 43 M C 2.204 178.472 176.300 -0.054 0.000 1.125 43 M CA 1.977 57.243 55.300 -0.057 0.000 1.099 43 M CB -2.250 30.314 32.600 -0.059 0.000 1.209 43 M HN 0.442 nan 8.290 nan 0.000 0.448 44 T N 1.849 116.365 114.554 -0.063 0.000 2.674 44 T HA -0.340 4.010 4.350 -0.000 0.000 0.244 44 T C 1.727 176.404 174.700 -0.039 0.000 1.199 44 T CA 2.855 64.925 62.100 -0.050 0.000 1.119 44 T CB -1.165 67.666 68.868 -0.061 0.000 0.825 44 T HN 0.545 nan 8.240 nan 0.000 0.476 45 A N 1.986 124.781 122.820 -0.043 0.000 1.837 45 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 45 A C 1.995 179.563 177.584 -0.027 0.000 1.210 45 A CA 1.721 53.738 52.037 -0.033 0.000 0.632 45 A CB -0.522 18.457 19.000 -0.036 0.000 0.843 45 A HN 0.362 nan 8.150 nan 0.000 0.448 46 K N 0.065 120.448 120.400 -0.028 0.000 2.678 46 K HA -0.057 4.263 4.320 -0.000 0.000 0.194 46 K C 1.151 177.740 176.600 -0.018 0.000 1.031 46 K CA 0.776 57.050 56.287 -0.021 0.000 0.961 46 K CB -1.506 30.981 32.500 -0.021 0.000 0.793 46 K HN 0.978 nan 8.250 nan 0.000 0.492 47 G N 0.723 109.512 108.800 -0.019 0.000 2.269 47 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.277 47 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.277 47 G C 0.694 175.586 174.900 -0.014 0.000 1.008 47 G CA 0.631 45.722 45.100 -0.015 0.000 0.774 47 G HN 0.568 nan 8.290 nan 0.000 0.511 48 G N -0.742 108.048 108.800 -0.017 0.000 2.514 48 G HA2 0.446 4.406 3.960 -0.000 0.000 0.245 48 G HA3 0.446 4.406 3.960 -0.000 0.000 0.245 48 G C -0.292 174.600 174.900 -0.014 0.000 1.488 48 G CA 0.446 45.538 45.100 -0.014 0.000 1.063 48 G HN 0.516 nan 8.290 nan 0.000 0.557 49 D N -2.042 118.351 120.400 -0.011 0.000 2.593 49 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 49 D C 1.160 177.457 176.300 -0.004 0.000 1.140 49 D CA -0.653 53.344 54.000 -0.006 0.000 0.855 49 D CB 1.925 42.725 40.800 0.000 0.000 1.267 49 D HN 0.012 nan 8.370 nan 0.000 0.532 50 V N 3.026 122.936 119.914 -0.006 0.000 2.660 50 V HA -0.255 3.865 4.120 -0.000 0.000 0.257 50 V C 2.381 178.502 176.094 0.045 0.000 1.088 50 V CA 2.202 64.501 62.300 -0.002 0.000 1.106 50 V CB -0.923 30.902 31.823 0.003 0.000 0.686 50 V HN 0.757 nan 8.190 nan 0.000 0.481 51 S N 1.058 116.781 115.700 0.039 0.000 2.419 51 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 51 S C 1.895 176.526 174.600 0.052 0.000 1.019 51 S CA 1.634 59.862 58.200 0.046 0.000 0.982 51 S CB -0.704 62.512 63.200 0.026 0.000 0.789 51 S HN 0.634 nan 8.310 nan 0.000 0.490 52 V N -0.654 119.287 119.914 0.044 0.000 2.970 52 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 52 V C 2.255 178.399 176.094 0.084 0.000 1.100 52 V CA 0.900 63.227 62.300 0.045 0.000 1.122 52 V CB -1.893 29.952 31.823 0.035 0.000 0.721 52 V HN 0.668 nan 8.190 nan 0.000 0.483 53 c N 0.229 118.907 118.600 0.130 0.000 2.562 53 c HA 0.106 4.676 4.570 -0.000 0.000 0.266 53 c C 2.529 176.835 174.090 0.360 0.000 1.382 53 c CA 0.607 57.096 56.329 0.267 0.000 1.742 53 c CB -0.856 41.741 42.510 0.145 0.000 1.812 53 c HN 0.669 nan 8.230 nan 0.000 0.559 54 E N 0.948 121.262 120.200 0.189 0.000 2.097 54 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 54 E C 1.948 178.547 176.600 -0.001 0.000 1.000 54 E CA 1.400 57.847 56.400 0.079 0.000 0.804 54 E CB -0.392 29.324 29.700 0.027 0.000 0.740 54 E HN 0.777 nan 8.360 nan 0.000 0.454 55 W N 0.110 121.279 121.300 -0.219 0.000 2.338 55 W HA -0.282 4.378 4.660 -0.000 0.000 0.304 55 W C 1.366 177.757 176.519 -0.213 0.000 1.212 55 W CA 1.684 58.857 57.345 -0.286 0.000 1.264 55 W CB -0.539 28.693 29.460 -0.381 0.000 1.142 55 W HN 0.221 nan 8.180 nan 0.000 0.512 56 Y N 0.032 120.426 120.300 0.157 0.000 2.242 56 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 56 Y C 2.859 178.731 175.900 -0.046 0.000 1.137 56 Y CA 1.570 59.739 58.100 0.115 0.000 1.181 56 Y CB -0.852 37.802 38.460 0.322 0.000 0.989 56 Y HN -0.141 nan 8.280 nan 0.000 0.527 57 R N 0.368 120.792 120.500 -0.126 0.000 2.081 57 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 57 R C 2.275 178.126 176.300 -0.748 0.000 1.131 57 R CA 1.037 56.688 56.100 -0.748 0.000 0.960 57 R CB 0.069 29.821 30.300 -0.914 0.000 0.856 57 R HN 0.168 nan 8.270 nan 0.000 0.436 58 R N 0.058 120.168 120.500 -0.651 0.000 2.061 58 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 58 R C 2.339 178.237 176.300 -0.669 0.000 1.140 58 R CA 1.245 56.829 56.100 -0.860 0.000 0.940 58 R CB -1.190 28.282 30.300 -1.381 0.000 0.839 58 R HN 0.130 nan 8.270 nan 0.000 0.429 59 V N 1.633 121.186 119.914 -0.602 0.000 2.250 59 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 59 V C 2.377 178.440 176.094 -0.052 0.000 1.060 59 V CA 2.353 64.492 62.300 -0.268 0.000 1.030 59 V CB -0.959 30.683 31.823 -0.301 0.000 0.643 59 V HN 0.404 nan 8.190 nan 0.000 0.445 60 Y N 0.698 120.970 120.300 -0.047 0.000 2.314 60 Y HA -0.012 4.538 4.550 -0.000 0.000 0.293 60 Y C 2.280 178.200 175.900 0.034 0.000 1.129 60 Y CA 1.129 59.271 58.100 0.069 0.000 1.201 60 Y CB -0.605 37.985 38.460 0.216 0.000 0.999 60 Y HN -0.006 nan 8.280 nan 0.000 0.541 61 K N 0.814 120.828 120.400 -0.644 0.000 2.057 61 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 61 K C 2.262 178.760 176.600 -0.170 0.000 1.049 61 K CA 1.317 57.338 56.287 -0.442 0.000 0.931 61 K CB -0.613 31.567 32.500 -0.533 0.000 0.714 61 K HN 0.419 nan 8.250 nan 0.000 0.440 62 S N 1.363 116.985 115.700 -0.129 0.000 2.370 62 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 62 S C 2.023 176.605 174.600 -0.029 0.000 1.033 62 S CA 1.066 59.245 58.200 -0.035 0.000 1.011 62 S CB -0.083 63.143 63.200 0.044 0.000 0.852 62 S HN 0.206 nan 8.310 nan 0.000 0.457 63 L N -0.002 121.222 121.223 0.001 0.000 2.316 63 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 63 L C 0.418 177.262 176.870 -0.043 0.000 1.070 63 L CA 0.017 54.857 54.840 0.000 0.000 0.820 63 L CB -0.169 41.917 42.059 0.046 0.000 0.992 63 L HN 0.238 nan 8.230 nan 0.000 0.466 64 c N 1.649 120.269 118.600 0.034 0.000 2.499 64 c HA 0.325 4.895 4.570 -0.000 0.000 0.386 64 c C -1.780 172.172 174.090 -0.231 0.000 1.293 64 c CA -1.492 54.818 56.329 -0.033 0.000 1.884 64 c CB -0.079 42.587 42.510 0.260 0.000 2.509 64 c HN 0.086 nan 8.230 nan 0.000 0.566 65 P HA 0.043 nan 4.420 nan 0.000 0.264 65 P C 0.870 177.989 177.300 -0.302 0.000 1.179 65 P CA 0.437 63.198 63.100 -0.564 0.000 0.763 65 P CB 0.404 31.441 31.700 -1.105 0.000 0.806 66 I N 1.404 121.868 120.570 -0.177 0.000 2.286 66 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 66 I C 2.068 178.148 176.117 -0.062 0.000 1.115 66 I CA 1.990 63.245 61.300 -0.075 0.000 1.392 66 I CB -0.448 37.520 38.000 -0.054 0.000 1.065 66 I HN 0.400 nan 8.210 nan 0.000 0.418 67 S N -0.598 115.057 115.700 -0.076 0.000 2.453 67 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 67 S C 1.570 176.169 174.600 -0.002 0.000 1.005 67 S CA 0.238 58.433 58.200 -0.008 0.000 0.949 67 S CB -0.497 62.723 63.200 0.033 0.000 0.774 67 S HN 0.437 nan 8.310 nan 0.000 0.510 68 W N 1.880 122.937 121.300 -0.405 0.000 2.444 68 W HA 0.204 4.864 4.660 -0.000 0.000 0.308 68 W C 2.524 178.427 176.519 -1.028 0.000 1.183 68 W CA -0.512 56.314 57.345 -0.865 0.000 1.340 68 W CB -1.281 27.539 29.460 -1.065 0.000 1.138 68 W HN 0.112 nan 8.180 nan 0.000 0.510 69 V N 0.236 119.961 119.914 -0.314 0.000 2.282 69 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 69 V C 2.475 178.618 176.094 0.081 0.000 1.057 69 V CA 2.435 64.733 62.300 -0.003 0.000 1.032 69 V CB -1.545 30.437 31.823 0.265 0.000 0.645 69 V HN 0.277 nan 8.190 nan 0.000 0.447 70 S N -0.719 115.003 115.700 0.037 0.000 2.368 70 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 70 S C 2.045 176.683 174.600 0.062 0.000 1.029 70 S CA 2.244 60.486 58.200 0.069 0.000 0.988 70 S CB -0.423 62.804 63.200 0.045 0.000 0.838 70 S HN 0.679 nan 8.310 nan 0.000 0.462 71 T N 0.993 115.540 114.554 -0.012 0.000 2.746 71 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 71 T C 1.321 176.133 174.700 0.187 0.000 1.039 71 T CA 1.270 63.384 62.100 0.024 0.000 1.142 71 T CB -0.352 68.464 68.868 -0.088 0.000 0.866 71 T HN 0.538 nan 8.240 nan 0.000 0.444 72 W N 1.967 123.299 121.300 0.052 0.000 2.381 72 W HA 0.021 4.681 4.660 -0.000 0.000 0.301 72 W C 1.963 178.532 176.519 0.082 0.000 1.205 72 W CA 0.151 57.562 57.345 0.109 0.000 1.285 72 W CB -1.149 28.190 29.460 -0.201 0.000 1.133 72 W HN 0.304 nan 8.180 nan 0.000 0.521 73 D N 0.288 120.881 120.400 0.321 0.000 2.104 73 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 73 D C 1.524 177.910 176.300 0.143 0.000 0.994 73 D CA 1.704 55.829 54.000 0.207 0.000 0.830 73 D CB -0.610 40.318 40.800 0.214 0.000 0.959 73 D HN 0.084 nan 8.370 nan 0.000 0.452 74 D N 0.359 120.846 120.400 0.145 0.000 2.144 74 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 74 D C 2.161 178.535 176.300 0.123 0.000 0.984 74 D CA 0.703 54.770 54.000 0.112 0.000 0.834 74 D CB -0.168 40.689 40.800 0.094 0.000 0.955 74 D HN 0.226 nan 8.370 nan 0.000 0.465 75 R N 0.314 120.925 120.500 0.185 0.000 2.090 75 R HA 0.077 4.417 4.340 -0.000 0.000 0.228 75 R C 2.446 178.865 176.300 0.198 0.000 1.110 75 R CA 0.602 56.832 56.100 0.216 0.000 0.973 75 R CB 0.021 30.514 30.300 0.322 0.000 0.869 75 R HN 0.145 nan 8.270 nan 0.000 0.440 76 R N 0.521 121.100 120.500 0.132 0.000 2.080 76 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 76 R C 2.368 178.684 176.300 0.027 0.000 1.137 76 R CA 1.623 57.722 56.100 -0.001 0.000 0.943 76 R CB -0.527 29.630 30.300 -0.239 0.000 0.846 76 R HN 0.202 nan 8.270 nan 0.000 0.431 77 A N 1.039 123.881 122.820 0.037 0.000 1.978 77 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 77 A C 1.979 179.590 177.584 0.046 0.000 1.170 77 A CA 1.546 53.606 52.037 0.038 0.000 0.636 77 A CB -0.381 18.647 19.000 0.047 0.000 0.810 77 A HN 0.436 nan 8.150 nan 0.000 0.448 78 E N -1.316 118.921 120.200 0.063 0.000 2.371 78 E HA 0.179 4.529 4.350 -0.000 0.000 0.194 78 E C 1.153 177.789 176.600 0.059 0.000 1.012 78 E CA 0.588 57.024 56.400 0.059 0.000 0.860 78 E CB -0.180 29.561 29.700 0.068 0.000 0.811 78 E HN 0.717 nan 8.360 nan 0.000 0.502 79 G N 1.104 109.946 108.800 0.071 0.000 2.143 79 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 79 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 79 G C 0.732 175.685 174.900 0.087 0.000 0.991 79 G CA 0.859 46.001 45.100 0.071 0.000 0.689 79 G HN 0.422 nan 8.290 nan 0.000 0.522 80 T N -2.517 112.105 114.554 0.113 0.000 3.182 80 T HA 0.528 4.878 4.350 -0.000 0.000 0.277 80 T C 0.429 175.214 174.700 0.142 0.000 1.013 80 T CA -0.227 61.932 62.100 0.098 0.000 0.900 80 T CB 0.114 69.026 68.868 0.074 0.000 1.098 80 T HN 0.760 nan 8.240 nan 0.000 0.543 81 F N 4.846 124.818 119.950 0.037 0.000 2.506 81 F HA 0.383 4.910 4.527 -0.000 0.000 0.371 81 F C -1.035 174.788 175.800 0.037 0.000 1.078 81 F CA -2.247 55.781 58.000 0.048 0.000 1.195 81 F CB 1.306 40.326 39.000 0.035 0.000 1.099 81 F HN -0.053 nan 8.300 nan 0.000 0.548 82 P HA 0.123 nan 4.420 nan 0.000 0.236 82 P C 0.425 177.547 177.300 -0.297 0.000 1.177 82 P CA 0.354 63.264 63.100 -0.317 0.000 0.773 82 P CB 0.144 31.674 31.700 -0.283 0.000 0.878 83 G N 0.524 108.987 108.800 -0.562 0.000 2.504 83 G HA2 0.320 4.280 3.960 -0.000 0.000 0.288 83 G HA3 0.320 4.280 3.960 -0.000 0.000 0.288 83 G C -0.903 174.040 174.900 0.071 0.000 1.182 83 G CA -0.533 44.501 45.100 -0.111 0.000 0.894 83 G HN 0.069 nan 8.290 nan 0.000 0.521 84 K N 0.377 120.809 120.400 0.052 0.000 2.227 84 K HA 0.559 4.879 4.320 -0.000 0.000 0.280 84 K C -0.494 176.119 176.600 0.021 0.000 1.041 84 K CA -0.367 55.947 56.287 0.045 0.000 0.905 84 K CB 0.529 33.037 32.500 0.013 0.000 1.068 84 K HN 0.375 nan 8.250 nan 0.000 0.470 85 I N 0.000 120.582 120.570 0.020 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.270 61.300 -0.049 0.000 1.566 85 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494