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 3nrl_1_B DATA FIRST_RESID 5 DATA SEQUENCE REGTLFYDTE TGRYDIRFDL ESFYGGLHCG ECFDVKVKDV WVPVRIEXGD DATA SEQUENCE DWYLVGLNVS RLDGLRVR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.290 176.300 -0.017 0.000 0.893 5 R CA 0.000 55.983 56.100 -0.196 0.000 0.921 5 R CB 0.000 29.940 30.300 -0.600 0.000 0.687 6 E N 0.654 120.878 120.200 0.040 0.000 2.242 6 E HA 0.708 5.058 4.350 0.001 0.000 0.275 6 E C 0.044 176.748 176.600 0.173 0.000 1.002 6 E CA -0.657 55.771 56.400 0.047 0.000 0.841 6 E CB 2.085 31.774 29.700 -0.018 0.000 1.109 6 E HN 0.679 nan 8.360 nan 0.000 0.394 7 G N 0.312 109.133 108.800 0.035 0.000 2.634 7 G HA2 0.456 4.416 3.960 0.001 0.000 0.309 7 G HA3 0.456 4.416 3.960 0.001 0.000 0.309 7 G C -1.195 173.632 174.900 -0.122 0.000 1.299 7 G CA -0.583 44.470 45.100 -0.078 0.000 0.798 7 G HN 0.468 nan 8.290 nan 0.000 0.490 8 T N -1.763 112.712 114.554 -0.131 0.000 2.841 8 T HA 0.633 4.983 4.350 0.001 0.000 0.283 8 T C -0.862 173.844 174.700 0.011 0.000 1.000 8 T CA -0.588 61.488 62.100 -0.040 0.000 0.977 8 T CB 1.904 70.779 68.868 0.012 0.000 0.979 8 T HN 0.730 nan 8.240 nan 0.000 0.446 9 L N 4.513 125.738 121.223 0.003 0.000 2.305 9 L HA 0.775 5.115 4.340 0.001 0.000 0.281 9 L C -0.924 176.093 176.870 0.245 0.000 1.085 9 L CA -0.470 54.369 54.840 -0.002 0.000 0.813 9 L CB -0.094 41.911 42.059 -0.091 0.000 1.157 9 L HN 0.798 nan 8.230 nan 0.000 0.436 10 F N 3.408 123.437 119.950 0.133 0.000 2.645 10 F HA 0.420 4.947 4.527 0.000 0.000 0.310 10 F C -1.705 174.131 175.800 0.060 0.000 1.102 10 F CA -1.331 56.769 58.000 0.167 0.000 0.952 10 F CB 0.746 39.785 39.000 0.065 0.000 1.326 10 F HN 0.432 nan 8.300 nan 0.000 0.456 11 Y N 2.409 122.603 120.300 -0.177 0.000 2.393 11 Y HA 0.344 4.895 4.550 0.002 0.000 0.338 11 Y C -0.357 175.375 175.900 -0.280 0.000 1.029 11 Y CA -0.466 57.218 58.100 -0.693 0.000 1.239 11 Y CB 0.498 38.623 38.460 -0.558 0.000 1.170 11 Y HN 0.723 nan 8.280 nan 0.000 0.515 12 D N 4.230 124.074 120.400 -0.926 0.000 2.428 12 D HA 0.062 4.703 4.640 0.001 0.000 0.221 12 D C 1.091 176.965 176.300 -0.710 0.000 1.123 12 D CA 0.064 53.717 54.000 -0.577 0.000 0.869 12 D CB 0.842 41.331 40.800 -0.518 0.000 1.032 12 D HN 0.735 nan 8.370 nan 0.000 0.506 13 T N 0.626 114.914 114.554 -0.444 0.000 2.977 13 T HA -0.149 4.201 4.350 0.001 0.000 0.271 13 T C 1.160 175.739 174.700 -0.201 0.000 1.105 13 T CA 0.953 62.879 62.100 -0.290 0.000 1.116 13 T CB -0.135 68.693 68.868 -0.067 0.000 0.878 13 T HN 0.457 nan 8.240 nan 0.000 0.509 14 E N 1.040 121.120 120.200 -0.199 0.000 2.285 14 E HA -0.018 4.332 4.350 0.001 0.000 0.194 14 E C 2.047 178.560 176.600 -0.145 0.000 0.997 14 E CA 1.394 57.708 56.400 -0.143 0.000 0.845 14 E CB 0.021 29.639 29.700 -0.135 0.000 0.782 14 E HN 0.864 nan 8.360 nan 0.000 0.491 15 T N -4.734 109.695 114.554 -0.209 0.000 2.986 15 T HA 0.313 4.663 4.350 0.001 0.000 0.264 15 T C 1.481 176.090 174.700 -0.151 0.000 0.964 15 T CA 0.264 62.265 62.100 -0.165 0.000 0.895 15 T CB 0.968 69.730 68.868 -0.176 0.000 1.163 15 T HN 0.184 nan 8.240 nan 0.000 0.517 16 G N 1.962 110.598 108.800 -0.273 0.000 2.148 16 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 16 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 16 G C 0.070 174.980 174.900 0.017 0.000 0.981 16 G CA 0.221 45.250 45.100 -0.118 0.000 0.670 16 G HN 0.745 nan 8.290 nan 0.000 0.528 17 R N -1.553 118.755 120.500 -0.320 0.000 2.902 17 R HA 0.674 5.014 4.340 0.001 0.000 0.258 17 R C -0.650 175.187 176.300 -0.772 0.000 1.071 17 R CA -0.950 54.881 56.100 -0.448 0.000 1.024 17 R CB 0.952 31.011 30.300 -0.402 0.000 1.184 17 R HN 0.108 nan 8.270 nan 0.000 0.492 18 Y N -0.062 119.750 120.300 -0.814 0.000 2.320 18 Y HA 0.210 4.760 4.550 0.000 0.000 0.324 18 Y C 0.194 175.703 175.900 -0.652 0.000 1.190 18 Y CA 0.433 58.149 58.100 -0.639 0.000 1.215 18 Y CB 1.240 39.368 38.460 -0.552 0.000 1.221 18 Y HN 0.504 nan 8.280 nan 0.000 0.486 19 D N 1.009 120.982 120.400 -0.712 0.000 2.592 19 D HA 0.532 5.172 4.640 0.001 0.000 0.263 19 D C -1.437 174.496 176.300 -0.612 0.000 1.132 19 D CA -0.466 53.148 54.000 -0.644 0.000 0.996 19 D CB 1.635 41.992 40.800 -0.738 0.000 1.442 19 D HN 0.391 nan 8.370 nan 0.000 0.486 20 I N 1.165 121.544 120.570 -0.319 0.000 2.465 20 I HA 0.382 4.552 4.170 0.001 0.000 0.291 20 I C -0.028 175.961 176.117 -0.214 0.000 1.014 20 I CA -0.875 60.204 61.300 -0.368 0.000 1.093 20 I CB 1.983 39.505 38.000 -0.797 0.000 1.267 20 I HN 0.102 nan 8.210 nan 0.000 0.431 21 R N 5.201 125.668 120.500 -0.054 0.000 2.215 21 R HA 0.341 4.682 4.340 0.001 0.000 0.336 21 R C -0.396 175.671 176.300 -0.389 0.000 0.996 21 R CA -0.273 55.702 56.100 -0.208 0.000 0.847 21 R CB 0.624 30.839 30.300 -0.141 0.000 1.127 21 R HN 0.516 nan 8.270 nan 0.000 0.465 22 F N 1.110 120.958 119.950 -0.169 0.000 2.262 22 F HA 0.165 4.693 4.527 0.001 0.000 0.292 22 F C 0.772 176.478 175.800 -0.158 0.000 1.081 22 F CA 0.663 58.583 58.000 -0.134 0.000 1.355 22 F CB 0.278 39.219 39.000 -0.097 0.000 1.069 22 F HN 0.412 nan 8.300 nan 0.000 0.506 23 D N -1.530 118.836 120.400 -0.057 0.000 2.714 23 D HA 0.179 4.819 4.640 0.001 0.000 0.278 23 D C 1.017 177.193 176.300 -0.207 0.000 1.102 23 D CA -0.521 53.421 54.000 -0.096 0.000 1.108 23 D CB 1.385 42.152 40.800 -0.056 0.000 1.444 23 D HN -0.139 nan 8.370 nan 0.000 0.568 24 L N 0.545 121.685 121.223 -0.138 0.000 2.043 24 L HA -0.167 4.173 4.340 0.001 0.000 0.212 24 L C 1.039 177.798 176.870 -0.184 0.000 1.075 24 L CA 2.072 56.832 54.840 -0.133 0.000 0.752 24 L CB -0.030 41.989 42.059 -0.066 0.000 0.891 24 L HN 0.295 nan 8.230 nan 0.000 0.432 25 E N -1.031 119.063 120.200 -0.177 0.000 2.995 25 E HA 0.258 4.608 4.350 0.001 0.000 0.203 25 E C -0.460 176.026 176.600 -0.189 0.000 0.980 25 E CA 0.043 56.374 56.400 -0.116 0.000 1.172 25 E CB 0.491 30.213 29.700 0.036 0.000 1.088 25 E HN 0.228 nan 8.360 nan 0.000 0.463 26 S N 0.381 115.811 115.700 -0.451 0.000 2.478 26 S HA 0.698 5.168 4.470 0.001 0.000 0.312 26 S C -0.999 173.320 174.600 -0.468 0.000 1.094 26 S CA -0.442 57.619 58.200 -0.231 0.000 1.081 26 S CB 0.285 63.466 63.200 -0.031 0.000 1.007 26 S HN 0.013 nan 8.310 nan 0.000 0.475 27 F N 2.998 123.053 119.950 0.176 0.000 2.577 27 F HA 0.426 4.953 4.527 0.000 0.000 0.318 27 F C 0.607 176.546 175.800 0.232 0.000 1.065 27 F CA -0.933 57.163 58.000 0.160 0.000 0.929 27 F CB 0.964 40.042 39.000 0.130 0.000 1.237 27 F HN 0.682 nan 8.300 nan 0.000 0.468 28 Y N 1.670 122.099 120.300 0.215 0.000 2.242 28 Y HA 0.173 4.723 4.550 0.001 0.000 0.291 28 Y C 1.695 177.681 175.900 0.144 0.000 1.137 28 Y CA 1.675 59.913 58.100 0.229 0.000 1.181 28 Y CB -0.199 38.297 38.460 0.060 0.000 0.989 28 Y HN 0.748 nan 8.280 nan 0.000 0.527 29 G N -1.413 107.415 108.800 0.047 0.000 2.159 29 G HA2 0.156 4.116 3.960 0.001 0.000 0.170 29 G HA3 0.156 4.116 3.960 0.001 0.000 0.170 29 G C 0.392 175.243 174.900 -0.081 0.000 1.007 29 G CA 0.073 45.124 45.100 -0.081 0.000 0.672 29 G HN 1.336 nan 8.290 nan 0.000 0.507 30 G N -0.787 108.001 108.800 -0.019 0.000 3.355 30 G HA2 0.204 4.164 3.960 0.001 0.000 0.686 30 G HA3 0.204 4.164 3.960 0.001 0.000 0.686 30 G C -0.291 174.690 174.900 0.135 0.000 1.097 30 G CA -0.256 44.816 45.100 -0.047 0.000 0.881 30 G HN 1.123 nan 8.290 nan 0.000 0.550 31 L N 2.305 123.537 121.223 0.014 0.000 2.371 31 L HA 0.593 4.934 4.340 0.001 0.000 0.272 31 L C 0.759 177.645 176.870 0.027 0.000 1.124 31 L CA -0.781 54.123 54.840 0.106 0.000 0.816 31 L CB 0.993 42.997 42.059 -0.092 0.000 1.129 31 L HN 0.662 nan 8.230 nan 0.000 0.448 32 H N -0.253 118.867 119.070 0.084 0.000 2.616 32 H HA 0.317 4.873 4.556 0.001 0.000 0.353 32 H C -0.516 174.932 175.328 0.200 0.000 1.170 32 H CA -0.742 55.397 56.048 0.151 0.000 1.212 32 H CB 1.330 31.174 29.762 0.137 0.000 1.653 32 H HN 0.578 nan 8.280 nan 0.000 0.537 33 C N 1.825 121.352 119.300 0.379 0.000 2.538 33 C HA 0.323 4.784 4.460 0.001 0.000 0.408 33 C C 1.845 176.948 174.990 0.188 0.000 1.421 33 C CA 1.736 60.930 59.018 0.292 0.000 1.642 33 C CB -1.106 26.766 27.740 0.220 0.000 2.553 33 C HN 1.118 nan 8.230 nan 0.000 0.604 34 G N 2.575 111.446 108.800 0.118 0.000 2.213 34 G HA2 -0.172 3.789 3.960 0.001 0.000 0.236 34 G HA3 -0.172 3.789 3.960 0.001 0.000 0.236 34 G C -0.083 174.858 174.900 0.069 0.000 0.991 34 G CA 0.036 45.180 45.100 0.073 0.000 0.629 34 G HN 0.796 nan 8.290 nan 0.000 0.517 35 E N 0.968 121.237 120.200 0.115 0.000 2.360 35 E HA 0.430 4.781 4.350 0.001 0.000 0.269 35 E C 0.878 177.523 176.600 0.074 0.000 1.022 35 E CA 0.238 56.715 56.400 0.129 0.000 0.887 35 E CB 0.899 30.720 29.700 0.202 0.000 0.990 35 E HN 0.688 nan 8.360 nan 0.000 0.426 36 C N 2.064 121.393 119.300 0.048 0.000 2.454 36 C HA 0.938 5.398 4.460 0.001 0.000 0.336 36 C C -0.492 174.530 174.990 0.053 0.000 1.189 36 C CA -0.889 58.075 59.018 -0.091 0.000 1.877 36 C CB -0.466 27.225 27.740 -0.082 0.000 2.348 36 C HN 0.777 nan 8.230 nan 0.000 0.508 37 F N -1.197 118.704 119.950 -0.082 0.000 2.978 37 F HA 0.633 5.160 4.527 0.000 0.000 0.324 37 F C -1.414 174.334 175.800 -0.086 0.000 1.157 37 F CA -0.912 57.025 58.000 -0.104 0.000 0.879 37 F CB 0.350 39.261 39.000 -0.149 0.000 1.364 37 F HN 0.448 nan 8.300 nan 0.000 0.465 38 D N 1.145 121.633 120.400 0.147 0.000 2.198 38 D HA 0.612 5.253 4.640 0.001 0.000 0.247 38 D C -0.952 175.425 176.300 0.129 0.000 1.010 38 D CA -0.307 53.726 54.000 0.055 0.000 0.880 38 D CB 2.721 43.510 40.800 -0.018 0.000 1.209 38 D HN 0.439 nan 8.370 nan 0.000 0.451 39 V N 1.969 121.945 119.914 0.103 0.000 2.555 39 V HA 0.223 4.344 4.120 0.001 0.000 0.302 39 V C -0.142 176.031 176.094 0.130 0.000 1.038 39 V CA -0.864 61.506 62.300 0.117 0.000 0.887 39 V CB 1.867 33.750 31.823 0.100 0.000 0.991 39 V HN 0.311 nan 8.190 nan 0.000 0.434 40 K N 3.318 123.794 120.400 0.127 0.000 2.316 40 K HA 0.506 4.826 4.320 0.001 0.000 0.289 40 K C -0.799 175.885 176.600 0.141 0.000 1.070 40 K CA 0.037 56.444 56.287 0.199 0.000 0.928 40 K CB 1.085 33.699 32.500 0.189 0.000 1.039 40 K HN 0.434 nan 8.250 nan 0.000 0.480 41 V N 5.389 125.386 119.914 0.138 0.000 2.409 41 V HA 0.299 4.419 4.120 0.001 0.000 0.290 41 V C 0.303 176.442 176.094 0.075 0.000 1.017 41 V CA -0.843 61.510 62.300 0.088 0.000 0.841 41 V CB 1.003 32.869 31.823 0.071 0.000 1.003 41 V HN 0.778 nan 8.190 nan 0.000 0.426 42 K N 2.774 123.211 120.400 0.062 0.000 2.679 42 K HA -0.204 4.116 4.320 0.001 0.000 0.152 42 K C 0.143 176.773 176.600 0.051 0.000 1.072 42 K CA 1.841 58.154 56.287 0.044 0.000 0.373 42 K CB -0.840 31.677 32.500 0.028 0.000 0.710 42 K HN 0.782 nan 8.250 nan 0.000 0.730 43 D N 1.123 121.538 120.400 0.024 0.000 2.891 43 D HA 0.339 4.980 4.640 0.001 0.000 0.312 43 D C -0.729 175.533 176.300 -0.064 0.000 1.354 43 D CA 0.069 54.068 54.000 -0.002 0.000 0.838 43 D CB 0.613 41.399 40.800 -0.024 0.000 1.117 43 D HN 0.046 nan 8.370 nan 0.000 0.473 44 V N 0.472 120.381 119.914 -0.008 0.000 2.925 44 V HA 0.381 4.501 4.120 0.001 0.000 0.311 44 V C -1.016 175.174 176.094 0.159 0.000 1.104 44 V CA -0.914 61.357 62.300 -0.047 0.000 0.954 44 V CB 2.905 34.720 31.823 -0.014 0.000 1.022 44 V HN 0.073 nan 8.190 nan 0.000 0.427 45 W N 2.688 123.998 121.300 0.016 0.000 2.314 45 W HA 0.639 5.299 4.660 -0.000 0.000 0.310 45 W C -0.492 176.034 176.519 0.012 0.000 1.075 45 W CA -1.137 56.221 57.345 0.022 0.000 1.253 45 W CB 1.193 30.669 29.460 0.027 0.000 1.238 45 W HN 0.223 nan 8.180 nan 0.000 0.440 46 V N 6.649 126.692 119.914 0.215 0.000 2.370 46 V HA 0.284 4.404 4.120 0.001 0.000 0.279 46 V C -1.647 174.478 176.094 0.052 0.000 1.029 46 V CA -2.116 60.248 62.300 0.106 0.000 0.870 46 V CB 1.392 33.255 31.823 0.065 0.000 0.984 46 V HN 0.216 nan 8.190 nan 0.000 0.451 47 P HA 0.293 nan 4.420 nan 0.000 0.276 47 P C -0.700 176.529 177.300 -0.119 0.000 1.235 47 P CA 0.166 63.242 63.100 -0.040 0.000 0.772 47 P CB 1.572 33.266 31.700 -0.010 0.000 0.871 48 V N 1.167 120.923 119.914 -0.263 0.000 3.167 48 V HA 0.762 4.883 4.120 0.001 0.000 0.310 48 V C -0.711 175.094 176.094 -0.481 0.000 1.207 48 V CA -1.314 60.772 62.300 -0.356 0.000 1.059 48 V CB 2.543 34.101 31.823 -0.441 0.000 1.079 48 V HN 0.532 nan 8.190 nan 0.000 0.446 49 R N 1.037 121.301 120.500 -0.394 0.000 2.533 49 R HA 0.655 4.996 4.340 0.001 0.000 0.288 49 R C -1.622 174.502 176.300 -0.292 0.000 1.039 49 R CA -0.687 55.223 56.100 -0.317 0.000 0.909 49 R CB 2.070 32.272 30.300 -0.162 0.000 1.195 49 R HN 1.016 nan 8.270 nan 0.000 0.438 50 I N 3.500 123.945 120.570 -0.209 0.000 2.428 50 I HA 0.276 4.446 4.170 0.001 0.000 0.289 50 I C -0.549 175.527 176.117 -0.068 0.000 1.019 50 I CA 0.030 61.267 61.300 -0.106 0.000 1.351 50 I CB 0.728 38.778 38.000 0.082 0.000 1.412 50 I HN 0.677 nan 8.210 nan 0.000 0.513 54 D N 0.660 121.025 120.400 -0.057 0.000 2.234 54 D HA 0.200 4.840 4.640 0.001 0.000 0.205 54 D C 0.084 176.342 176.300 -0.070 0.000 0.962 54 D CA 1.401 55.363 54.000 -0.063 0.000 0.855 54 D CB 0.659 41.425 40.800 -0.056 0.000 0.951 54 D HN 0.289 nan 8.370 nan 0.000 0.500 55 D N -2.298 118.077 120.400 -0.042 0.000 2.665 55 D HA 0.137 4.777 4.640 0.001 0.000 0.287 55 D C -1.374 174.965 176.300 0.065 0.000 1.266 55 D CA -0.706 53.268 54.000 -0.043 0.000 0.830 55 D CB 0.492 41.321 40.800 0.047 0.000 1.356 55 D HN -0.224 nan 8.370 nan 0.000 0.437 56 W N 1.144 122.574 121.300 0.217 0.000 2.193 56 W HA 0.366 5.026 4.660 -0.000 0.000 0.338 56 W C -0.105 176.534 176.519 0.201 0.000 1.310 56 W CA 0.305 57.771 57.345 0.202 0.000 1.243 56 W CB 0.179 29.808 29.460 0.281 0.000 1.165 56 W HN 0.261 nan 8.180 nan 0.000 0.566 57 Y N -0.391 120.061 120.300 0.253 0.000 2.638 57 Y HA 0.713 5.264 4.550 0.001 0.000 0.335 57 Y C -1.683 174.261 175.900 0.074 0.000 1.155 57 Y CA -2.061 56.099 58.100 0.101 0.000 1.046 57 Y CB 0.807 39.300 38.460 0.055 0.000 1.303 57 Y HN 0.191 nan 8.280 nan 0.000 0.460 58 L N 3.081 124.337 121.223 0.055 0.000 2.313 58 L HA 0.617 4.957 4.340 0.001 0.000 0.283 58 L C -0.783 176.091 176.870 0.007 0.000 1.013 58 L CA -1.410 53.378 54.840 -0.087 0.000 0.816 58 L CB 1.829 43.841 42.059 -0.079 0.000 1.236 58 L HN 0.550 nan 8.230 nan 0.000 0.419 59 V N 2.870 122.730 119.914 -0.090 0.000 2.455 59 V HA 0.471 4.592 4.120 0.001 0.000 0.273 59 V C 0.982 177.051 176.094 -0.043 0.000 1.045 59 V CA 0.967 63.272 62.300 0.009 0.000 0.976 59 V CB 0.683 32.497 31.823 -0.015 0.000 0.993 59 V HN 1.131 nan 8.190 nan 0.000 0.475 60 G N 4.558 113.355 108.800 -0.004 0.000 2.255 60 G HA2 -0.130 3.831 3.960 0.001 0.000 0.196 60 G HA3 -0.130 3.831 3.960 0.001 0.000 0.196 60 G C -0.621 174.272 174.900 -0.011 0.000 0.998 60 G CA 0.102 45.189 45.100 -0.023 0.000 0.656 60 G HN 0.842 nan 8.290 nan 0.000 0.490 61 L N 1.208 122.432 121.223 0.002 0.000 2.639 61 L HA 0.529 4.869 4.340 0.001 0.000 0.264 61 L C -1.140 175.750 176.870 0.033 0.000 0.948 61 L CA -0.702 54.146 54.840 0.013 0.000 0.912 61 L CB 1.226 43.286 42.059 0.002 0.000 1.294 61 L HN 0.194 nan 8.230 nan 0.000 0.412 62 N N 4.158 122.877 118.700 0.031 0.000 2.469 62 N HA 0.483 5.223 4.740 0.001 0.000 0.239 62 N C -1.186 174.342 175.510 0.029 0.000 1.053 62 N CA -0.235 52.835 53.050 0.034 0.000 0.937 62 N CB 1.754 40.254 38.487 0.022 0.000 1.163 62 N HN 0.358 nan 8.380 nan 0.000 0.509 63 V N 2.223 122.157 119.914 0.034 0.000 2.823 63 V HA 0.199 4.319 4.120 0.001 0.000 0.312 63 V C 1.245 177.357 176.094 0.031 0.000 1.072 63 V CA -0.398 61.920 62.300 0.030 0.000 0.937 63 V CB 1.965 33.804 31.823 0.028 0.000 1.013 63 V HN 0.748 nan 8.190 nan 0.000 0.430 64 S N 5.434 121.150 115.700 0.027 0.000 2.370 64 S HA -0.077 4.394 4.470 0.001 0.000 0.226 64 S C 0.683 175.304 174.600 0.035 0.000 1.033 64 S CA 1.218 59.434 58.200 0.027 0.000 1.011 64 S CB -0.241 62.974 63.200 0.025 0.000 0.852 64 S HN 0.996 nan 8.310 nan 0.000 0.457 65 R N -1.218 119.303 120.500 0.036 0.000 2.643 65 R HA 0.564 4.905 4.340 0.001 0.000 0.269 65 R C -0.674 175.637 176.300 0.018 0.000 1.037 65 R CA -0.909 55.216 56.100 0.042 0.000 0.894 65 R CB 0.678 31.014 30.300 0.060 0.000 1.238 65 R HN 0.029 nan 8.270 nan 0.000 0.459 66 L N 0.711 121.910 121.223 -0.039 0.000 2.341 66 L HA 0.056 4.396 4.340 0.001 0.000 0.214 66 L C 0.095 176.944 176.870 -0.034 0.000 1.115 66 L CA 1.113 55.857 54.840 -0.160 0.000 0.820 66 L CB -0.412 41.282 42.059 -0.608 0.000 0.944 66 L HN 0.645 nan 8.230 nan 0.000 0.452 67 D N 0.758 121.239 120.400 0.136 0.000 2.531 67 D HA 0.172 4.812 4.640 0.001 0.000 0.239 67 D C 1.345 177.735 176.300 0.150 0.000 1.144 67 D CA 1.198 55.343 54.000 0.241 0.000 0.869 67 D CB 0.618 41.564 40.800 0.243 0.000 1.160 67 D HN 0.330 nan 8.370 nan 0.000 0.484 68 G N 2.058 110.956 108.800 0.163 0.000 2.179 68 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 68 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 68 G C 0.476 175.418 174.900 0.071 0.000 0.977 68 G CA -0.240 44.924 45.100 0.108 0.000 0.641 68 G HN 0.496 nan 8.290 nan 0.000 0.533 69 L N 0.610 121.869 121.223 0.059 0.000 2.461 69 L HA 0.309 4.650 4.340 0.001 0.000 0.272 69 L C 1.363 178.249 176.870 0.026 0.000 1.197 69 L CA -0.231 54.635 54.840 0.043 0.000 0.836 69 L CB 0.378 42.462 42.059 0.041 0.000 1.105 69 L HN 0.152 nan 8.230 nan 0.000 0.477 70 R N 2.045 122.563 120.500 0.030 0.000 2.308 70 R HA 0.512 4.852 4.340 0.001 0.000 0.305 70 R C -0.586 175.711 176.300 -0.006 0.000 1.053 70 R CA -0.375 55.730 56.100 0.010 0.000 0.957 70 R CB 1.458 31.777 30.300 0.033 0.000 1.022 70 R HN 0.527 nan 8.270 nan 0.000 0.461 71 V N 0.100 119.975 119.914 -0.065 0.000 3.167 71 V HA 0.786 4.907 4.120 0.001 0.000 0.310 71 V C -0.641 175.364 176.094 -0.148 0.000 1.207 71 V CA -1.129 61.121 62.300 -0.084 0.000 1.059 71 V CB 2.269 33.995 31.823 -0.162 0.000 1.079 71 V HN 0.983 nan 8.190 nan 0.000 0.446 72 R N 0.000 120.401 120.500 -0.165 0.000 0.000 72 R HA 0.000 4.340 4.340 0.001 0.000 0.000 72 R CA 0.000 55.971 56.100 -0.214 0.000 0.000 72 R CB 0.000 29.967 30.300 -0.554 0.000 0.000 72 R HN 0.000 nan 8.270 nan 0.000 0.000