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 2utg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GICPRFAHVI ENLLLGTPSS YETSLKEFEP DDTMKDAGMQ MKKVLDSLPQ DATA SEQUENCE TTRENIMKLT EKIVKSPLCM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.945 174.900 0.074 0.000 0.000 1 G CA 0.000 45.131 45.100 0.052 0.000 0.000 2 I N 1.365 121.974 120.570 0.065 0.000 2.734 2 I HA 0.072 4.242 4.170 0.000 0.000 0.301 2 I C 1.273 177.457 176.117 0.112 0.000 1.127 2 I CA -0.364 60.983 61.300 0.078 0.000 2.292 2 I CB -0.477 37.552 38.000 0.048 0.000 1.590 2 I HN 0.315 nan 8.210 nan 0.000 1.053 3 C N 7.295 126.692 119.300 0.162 0.000 2.592 3 C HA 0.095 4.555 4.460 0.000 0.000 0.408 3 C C -0.436 174.673 174.990 0.198 0.000 1.436 3 C CA -0.898 58.221 59.018 0.168 0.000 1.595 3 C CB 0.247 28.100 27.740 0.189 0.000 2.487 3 C HN 0.516 nan 8.230 nan 0.000 0.610 4 P HA -0.084 nan 4.420 nan 0.000 0.215 4 P C 1.594 179.023 177.300 0.214 0.000 1.157 4 P CA 1.618 64.805 63.100 0.145 0.000 0.863 4 P CB -0.066 31.689 31.700 0.091 0.000 0.787 5 R N -1.740 118.911 120.500 0.251 0.000 2.117 5 R HA -0.175 4.165 4.340 0.000 0.000 0.243 5 R C 2.226 178.825 176.300 0.497 0.000 1.143 5 R CA 1.319 57.644 56.100 0.374 0.000 0.968 5 R CB -1.059 29.486 30.300 0.408 0.000 0.863 5 R HN 0.209 nan 8.270 nan 0.000 0.444 6 F N 1.324 121.387 119.950 0.188 0.000 2.163 6 F HA 0.008 4.536 4.527 0.001 0.000 0.297 6 F C 2.288 178.133 175.800 0.075 0.000 1.094 6 F CA 0.834 58.875 58.000 0.068 0.000 1.290 6 F CB -0.656 38.342 39.000 -0.003 0.000 1.017 6 F HN -0.038 nan 8.300 nan 0.000 0.483 7 A N -0.395 122.462 122.820 0.062 0.000 1.978 7 A HA -0.283 4.037 4.320 0.000 0.000 0.220 7 A C 2.413 179.996 177.584 -0.002 0.000 1.170 7 A CA 1.914 53.902 52.037 -0.081 0.000 0.636 7 A CB -1.477 17.534 19.000 0.017 0.000 0.810 7 A HN 0.695 nan 8.150 nan 0.000 0.448 8 H N -0.245 118.853 119.070 0.047 0.000 2.326 8 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 8 H C 1.979 177.355 175.328 0.080 0.000 1.081 8 H CA 2.058 58.150 56.048 0.074 0.000 1.334 8 H CB -0.103 29.727 29.762 0.112 0.000 1.385 8 H HN 0.234 nan 8.280 nan 0.000 0.504 9 V N 1.546 121.494 119.914 0.057 0.000 2.295 9 V HA -0.255 3.866 4.120 0.000 0.000 0.246 9 V C 2.925 179.016 176.094 -0.005 0.000 1.049 9 V CA 1.853 64.185 62.300 0.052 0.000 1.024 9 V CB -0.537 31.408 31.823 0.203 0.000 0.648 9 V HN 0.361 nan 8.190 nan 0.000 0.447 10 I N -0.248 120.218 120.570 -0.174 0.000 2.286 10 I HA -0.244 3.926 4.170 0.000 0.000 0.248 10 I C 2.490 178.516 176.117 -0.153 0.000 1.115 10 I CA 1.551 62.714 61.300 -0.228 0.000 1.392 10 I CB -0.366 37.359 38.000 -0.457 0.000 1.065 10 I HN 0.385 nan 8.210 nan 0.000 0.418 11 E N 0.736 120.859 120.200 -0.127 0.000 2.072 11 E HA -0.194 4.156 4.350 0.000 0.000 0.191 11 E C 1.850 178.398 176.600 -0.088 0.000 0.985 11 E CA 1.347 57.691 56.400 -0.094 0.000 0.801 11 E CB -0.097 29.564 29.700 -0.065 0.000 0.750 11 E HN 0.501 nan 8.360 nan 0.000 0.452 12 N N 0.551 119.195 118.700 -0.094 0.000 2.142 12 N HA -0.143 4.597 4.740 0.000 0.000 0.186 12 N C 1.700 177.177 175.510 -0.054 0.000 1.023 12 N CA 0.514 53.541 53.050 -0.039 0.000 0.852 12 N CB -0.108 38.362 38.487 -0.029 0.000 0.998 12 N HN 0.024 nan 8.380 nan 0.000 0.424 13 L N 0.267 121.415 121.223 -0.127 0.000 2.013 13 L HA -0.126 4.214 4.340 0.000 0.000 0.212 13 L C 1.458 178.170 176.870 -0.263 0.000 1.073 13 L CA 1.628 56.221 54.840 -0.412 0.000 0.753 13 L CB -0.324 41.527 42.059 -0.346 0.000 0.890 13 L HN 0.174 nan 8.230 nan 0.000 0.432 14 L N -1.741 119.385 121.223 -0.162 0.000 2.249 14 L HA 0.010 4.350 4.340 0.000 0.000 0.207 14 L C 1.966 178.783 176.870 -0.090 0.000 1.090 14 L CA 0.980 55.746 54.840 -0.123 0.000 0.802 14 L CB -0.875 41.121 42.059 -0.105 0.000 0.947 14 L HN 0.295 nan 8.230 nan 0.000 0.453 15 L N -1.894 119.284 121.223 -0.077 0.000 2.717 15 L HA 0.355 4.695 4.340 0.000 0.000 0.239 15 L C 1.440 178.289 176.870 -0.036 0.000 1.086 15 L CA 0.293 55.103 54.840 -0.050 0.000 0.897 15 L CB -0.793 41.241 42.059 -0.042 0.000 1.214 15 L HN 0.088 nan 8.230 nan 0.000 0.508 16 G N -0.340 108.437 108.800 -0.037 0.000 2.570 16 G HA2 0.361 4.321 3.960 0.000 0.000 0.276 16 G HA3 0.361 4.321 3.960 0.000 0.000 0.276 16 G C 0.023 174.920 174.900 -0.005 0.000 1.346 16 G CA 0.493 45.588 45.100 -0.008 0.000 1.034 16 G HN 0.223 nan 8.290 nan 0.000 0.512 17 T N -2.636 111.932 114.554 0.023 0.000 2.936 17 T HA 0.520 4.871 4.350 0.000 0.000 0.282 17 T C -1.728 173.008 174.700 0.059 0.000 1.003 17 T CA -1.496 60.621 62.100 0.029 0.000 1.005 17 T CB 2.269 71.154 68.868 0.028 0.000 1.097 17 T HN 0.136 nan 8.240 nan 0.000 0.532 18 P HA -0.039 nan 4.420 nan 0.000 0.218 18 P C 1.740 179.119 177.300 0.132 0.000 1.149 18 P CA 0.931 64.105 63.100 0.124 0.000 0.817 18 P CB -0.061 31.688 31.700 0.081 0.000 0.785 19 S N -0.175 115.572 115.700 0.078 0.000 2.377 19 S HA -0.105 4.365 4.470 0.000 0.000 0.223 19 S C 2.155 176.791 174.600 0.059 0.000 1.030 19 S CA 1.648 59.883 58.200 0.059 0.000 0.970 19 S CB -1.048 62.176 63.200 0.040 0.000 0.830 19 S HN 0.243 nan 8.310 nan 0.000 0.473 20 S N 0.363 116.104 115.700 0.069 0.000 2.353 20 S HA -0.222 4.248 4.470 0.000 0.000 0.222 20 S C 1.839 176.485 174.600 0.077 0.000 1.035 20 S CA 1.512 59.751 58.200 0.064 0.000 1.025 20 S CB -1.248 61.984 63.200 0.054 0.000 0.902 20 S HN 0.730 nan 8.310 nan 0.000 0.440 21 Y N 2.180 122.469 120.300 -0.018 0.000 2.109 21 Y HA -0.017 4.533 4.550 0.000 0.000 0.285 21 Y C 2.604 178.513 175.900 0.015 0.000 1.131 21 Y CA 1.936 60.026 58.100 -0.018 0.000 1.121 21 Y CB -0.883 37.562 38.460 -0.024 0.000 0.987 21 Y HN 0.414 nan 8.280 nan 0.000 0.495 22 E N -0.626 119.445 120.200 -0.216 0.000 2.108 22 E HA -0.273 4.077 4.350 0.000 0.000 0.203 22 E C 1.943 178.461 176.600 -0.136 0.000 1.022 22 E CA 2.513 58.785 56.400 -0.212 0.000 0.823 22 E CB -0.204 29.462 29.700 -0.057 0.000 0.744 22 E HN 0.587 nan 8.360 nan 0.000 0.456 23 T N -0.079 114.444 114.554 -0.050 0.000 2.708 23 T HA -0.133 4.218 4.350 0.000 0.000 0.266 23 T C 2.029 176.740 174.700 0.019 0.000 1.037 23 T CA 1.330 63.428 62.100 -0.002 0.000 1.146 23 T CB -0.288 68.602 68.868 0.036 0.000 0.865 23 T HN 0.108 nan 8.240 nan 0.000 0.435 24 S N 1.351 117.062 115.700 0.018 0.000 2.420 24 S HA -0.072 4.399 4.470 0.000 0.000 0.237 24 S C 1.891 176.581 174.600 0.151 0.000 1.023 24 S CA 0.675 58.950 58.200 0.126 0.000 0.991 24 S CB -0.458 62.758 63.200 0.027 0.000 0.792 24 S HN 0.159 nan 8.310 nan 0.000 0.488 25 L N 1.850 123.074 121.223 0.002 0.000 1.994 25 L HA -0.061 4.279 4.340 0.000 0.000 0.208 25 L C 2.348 179.296 176.870 0.131 0.000 1.071 25 L CA 1.699 56.556 54.840 0.029 0.000 0.745 25 L CB -0.648 41.312 42.059 -0.164 0.000 0.892 25 L HN 0.155 nan 8.230 nan 0.000 0.431 26 K N 0.139 120.567 120.400 0.045 0.000 2.147 26 K HA -0.195 4.125 4.320 0.000 0.000 0.205 26 K C 1.685 178.268 176.600 -0.028 0.000 1.049 26 K CA 1.464 57.756 56.287 0.009 0.000 0.936 26 K CB -0.247 32.248 32.500 -0.008 0.000 0.722 26 K HN 0.638 nan 8.250 nan 0.000 0.446 27 E N -0.425 119.719 120.200 -0.094 0.000 2.482 27 E HA -0.075 4.275 4.350 0.000 0.000 0.196 27 E C 1.095 177.462 176.600 -0.388 0.000 1.047 27 E CA 0.471 56.718 56.400 -0.255 0.000 0.869 27 E CB -0.208 29.282 29.700 -0.350 0.000 0.836 27 E HN 0.201 nan 8.360 nan 0.000 0.520 28 F N 1.535 121.487 119.950 0.004 0.000 2.754 28 F HA 0.185 4.712 4.527 -0.000 0.000 0.297 28 F C 0.075 175.869 175.800 -0.010 0.000 1.122 28 F CA 0.364 58.364 58.000 -0.002 0.000 1.400 28 F CB 0.107 39.107 39.000 0.001 0.000 1.117 28 F HN -0.087 nan 8.300 nan 0.000 0.587 29 E N -0.896 119.354 120.200 0.084 0.000 2.637 29 E HA -0.191 4.159 4.350 0.000 0.000 0.265 29 E C -2.118 174.516 176.600 0.056 0.000 1.073 29 E CA 0.040 56.468 56.400 0.047 0.000 0.778 29 E CB -2.328 27.385 29.700 0.022 0.000 1.362 29 E HN 0.263 nan 8.360 nan 0.000 0.413 30 P HA -0.168 nan 4.420 nan 0.000 0.269 30 P C 0.200 177.517 177.300 0.028 0.000 1.185 30 P CA 0.580 63.710 63.100 0.051 0.000 0.769 30 P CB 0.630 32.353 31.700 0.037 0.000 0.809 31 D N 0.302 120.715 120.400 0.021 0.000 2.377 31 D HA -0.061 4.579 4.640 0.000 0.000 0.245 31 D C 1.170 177.478 176.300 0.013 0.000 1.196 31 D CA -0.284 53.725 54.000 0.015 0.000 0.962 31 D CB 0.700 41.508 40.800 0.013 0.000 1.127 31 D HN 0.469 nan 8.370 nan 0.000 0.471 32 D N 0.148 120.554 120.400 0.011 0.000 2.092 32 D HA -0.238 4.402 4.640 0.000 0.000 0.193 32 D C 1.603 177.911 176.300 0.013 0.000 0.994 32 D CA 2.639 56.645 54.000 0.010 0.000 0.828 32 D CB -0.323 40.483 40.800 0.009 0.000 0.963 32 D HN 0.521 nan 8.370 nan 0.000 0.450 33 T N -0.374 114.188 114.554 0.013 0.000 2.746 33 T HA -0.198 4.152 4.350 0.000 0.000 0.267 33 T C 2.441 177.152 174.700 0.019 0.000 1.039 33 T CA 2.214 64.322 62.100 0.015 0.000 1.142 33 T CB -0.493 68.382 68.868 0.012 0.000 0.866 33 T HN 0.222 nan 8.240 nan 0.000 0.444 34 M N 0.470 120.081 119.600 0.018 0.000 2.080 34 M HA -0.013 4.467 4.480 0.000 0.000 0.260 34 M C 2.718 179.035 176.300 0.028 0.000 1.068 34 M CA 1.904 57.217 55.300 0.022 0.000 1.109 34 M CB -0.486 32.125 32.600 0.019 0.000 1.342 34 M HN 0.204 nan 8.290 nan 0.000 0.405 35 K N 0.232 120.644 120.400 0.019 0.000 2.097 35 K HA -0.164 4.156 4.320 0.000 0.000 0.205 35 K C 1.838 178.457 176.600 0.032 0.000 1.050 35 K CA 1.137 57.432 56.287 0.014 0.000 0.938 35 K CB -0.113 32.388 32.500 0.003 0.000 0.718 35 K HN 0.269 nan 8.250 nan 0.000 0.442 36 D N 0.472 120.891 120.400 0.033 0.000 2.092 36 D HA -0.171 4.469 4.640 0.000 0.000 0.193 36 D C 1.697 178.027 176.300 0.051 0.000 0.994 36 D CA 1.485 55.507 54.000 0.038 0.000 0.828 36 D CB 0.061 40.877 40.800 0.027 0.000 0.963 36 D HN 0.200 nan 8.370 nan 0.000 0.450 37 A N 0.738 123.587 122.820 0.047 0.000 1.873 37 A HA -0.126 4.194 4.320 0.000 0.000 0.218 37 A C 2.451 180.083 177.584 0.080 0.000 1.193 37 A CA 2.703 54.770 52.037 0.051 0.000 0.629 37 A CB -1.393 17.631 19.000 0.040 0.000 0.826 37 A HN 0.390 nan 8.150 nan 0.000 0.447 38 G N -0.808 108.064 108.800 0.119 0.000 2.459 38 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 38 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 38 G C 1.525 176.609 174.900 0.307 0.000 1.183 38 G CA 1.404 46.651 45.100 0.245 0.000 0.776 38 G HN 0.407 nan 8.290 nan 0.000 0.552 39 M N -0.014 119.721 119.600 0.226 0.000 2.296 39 M HA -0.001 4.479 4.480 0.000 0.000 0.265 39 M C 2.451 178.809 176.300 0.098 0.000 1.064 39 M CA 0.964 56.383 55.300 0.198 0.000 1.109 39 M CB -0.817 31.861 32.600 0.129 0.000 1.396 39 M HN 0.364 nan 8.290 nan 0.000 0.430 40 Q N 0.458 120.300 119.800 0.070 0.000 2.079 40 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 40 Q C 2.176 178.184 176.000 0.013 0.000 0.974 40 Q CA 1.434 57.258 55.803 0.035 0.000 0.840 40 Q CB -0.021 28.733 28.738 0.027 0.000 0.898 40 Q HN 0.464 nan 8.270 nan 0.000 0.430 41 M N 0.241 119.849 119.600 0.014 0.000 2.065 41 M HA -0.264 4.217 4.480 0.000 0.000 0.259 41 M C 2.001 178.253 176.300 -0.080 0.000 1.069 41 M CA 1.945 57.232 55.300 -0.021 0.000 1.110 41 M CB -0.083 32.511 32.600 -0.009 0.000 1.328 41 M HN -0.036 nan 8.290 nan 0.000 0.405 42 K N 0.848 121.177 120.400 -0.118 0.000 2.057 42 K HA -0.185 4.135 4.320 0.000 0.000 0.207 42 K C 1.994 178.536 176.600 -0.097 0.000 1.049 42 K CA 1.646 57.811 56.287 -0.203 0.000 0.931 42 K CB -0.506 31.887 32.500 -0.179 0.000 0.714 42 K HN 0.164 nan 8.250 nan 0.000 0.440 43 K N 0.751 121.126 120.400 -0.042 0.000 2.032 43 K HA -0.115 4.205 4.320 0.000 0.000 0.209 43 K C 1.992 178.574 176.600 -0.031 0.000 1.048 43 K CA 2.005 58.278 56.287 -0.023 0.000 0.927 43 K CB -0.578 31.921 32.500 -0.002 0.000 0.712 43 K HN 0.217 nan 8.250 nan 0.000 0.441 44 V N -0.882 119.012 119.914 -0.033 0.000 2.548 44 V HA -0.132 3.988 4.120 0.000 0.000 0.249 44 V C 2.445 178.514 176.094 -0.042 0.000 1.055 44 V CA 1.163 63.444 62.300 -0.032 0.000 1.065 44 V CB -0.605 31.203 31.823 -0.025 0.000 0.681 44 V HN 0.139 nan 8.190 nan 0.000 0.462 45 L N 0.296 121.482 121.223 -0.062 0.000 2.109 45 L HA -0.058 4.282 4.340 0.000 0.000 0.207 45 L C 2.463 179.292 176.870 -0.067 0.000 1.086 45 L CA 1.751 56.547 54.840 -0.073 0.000 0.760 45 L CB -0.794 41.203 42.059 -0.104 0.000 0.910 45 L HN 0.303 nan 8.230 nan 0.000 0.437 46 D N -0.492 119.867 120.400 -0.069 0.000 2.312 46 D HA -0.123 4.518 4.640 0.000 0.000 0.211 46 D C 2.272 178.550 176.300 -0.037 0.000 0.964 46 D CA 1.333 55.301 54.000 -0.054 0.000 0.877 46 D CB 0.009 40.780 40.800 -0.048 0.000 0.924 46 D HN 0.301 nan 8.370 nan 0.000 0.515 47 S N -0.162 115.518 115.700 -0.034 0.000 2.555 47 S HA -0.051 4.419 4.470 0.000 0.000 0.230 47 S C 0.886 175.471 174.600 -0.024 0.000 0.978 47 S CA -0.144 58.041 58.200 -0.024 0.000 0.934 47 S CB -0.068 63.120 63.200 -0.021 0.000 0.766 47 S HN -0.066 nan 8.310 nan 0.000 0.533 48 L N 2.577 123.783 121.223 -0.029 0.000 2.436 48 L HA 0.513 4.853 4.340 0.000 0.000 0.265 48 L C -2.126 174.728 176.870 -0.025 0.000 1.168 48 L CA -2.297 52.527 54.840 -0.027 0.000 0.815 48 L CB -0.289 41.751 42.059 -0.032 0.000 1.109 48 L HN 0.078 nan 8.230 nan 0.000 0.462 49 P HA -0.012 nan 4.420 nan 0.000 0.268 49 P C 0.340 177.626 177.300 -0.023 0.000 1.208 49 P CA -0.113 62.975 63.100 -0.020 0.000 0.777 49 P CB 0.468 32.158 31.700 -0.016 0.000 0.875 50 Q N 1.490 121.277 119.800 -0.021 0.000 2.084 50 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 50 Q C 1.607 177.594 176.000 -0.022 0.000 0.978 50 Q CA 2.514 58.304 55.803 -0.022 0.000 0.844 50 Q CB -0.509 28.217 28.738 -0.019 0.000 0.898 50 Q HN 0.652 nan 8.270 nan 0.000 0.426 51 T N -2.298 112.245 114.554 -0.019 0.000 2.803 51 T HA -0.127 4.223 4.350 0.000 0.000 0.269 51 T C 1.806 176.493 174.700 -0.021 0.000 1.052 51 T CA 1.684 63.773 62.100 -0.018 0.000 1.136 51 T CB -0.657 68.202 68.868 -0.014 0.000 0.864 51 T HN 0.202 nan 8.240 nan 0.000 0.467 52 T N 1.842 116.383 114.554 -0.022 0.000 2.668 52 T HA -0.020 4.330 4.350 0.000 0.000 0.262 52 T C 2.181 176.863 174.700 -0.030 0.000 1.045 52 T CA 1.321 63.407 62.100 -0.024 0.000 1.152 52 T CB -0.292 68.561 68.868 -0.024 0.000 0.864 52 T HN 0.425 nan 8.240 nan 0.000 0.419 53 R N 0.711 121.190 120.500 -0.035 0.000 2.127 53 R HA -0.103 4.237 4.340 0.000 0.000 0.238 53 R C 2.496 178.771 176.300 -0.042 0.000 1.134 53 R CA 1.267 57.340 56.100 -0.044 0.000 0.975 53 R CB -0.162 30.107 30.300 -0.051 0.000 0.865 53 R HN 0.323 nan 8.270 nan 0.000 0.447 54 E N 0.367 120.546 120.200 -0.034 0.000 2.072 54 E HA -0.090 4.260 4.350 0.000 0.000 0.190 54 E C 1.440 178.023 176.600 -0.029 0.000 0.982 54 E CA 0.980 57.362 56.400 -0.030 0.000 0.803 54 E CB -0.018 29.668 29.700 -0.023 0.000 0.755 54 E HN 0.181 nan 8.360 nan 0.000 0.453 55 N N -0.030 118.654 118.700 -0.026 0.000 2.364 55 N HA -0.092 4.648 4.740 0.000 0.000 0.183 55 N C 1.589 177.083 175.510 -0.027 0.000 1.022 55 N CA 0.738 53.774 53.050 -0.024 0.000 0.883 55 N CB -0.035 38.440 38.487 -0.021 0.000 0.965 55 N HN 0.279 nan 8.380 nan 0.000 0.438 56 I N -0.305 120.244 120.570 -0.034 0.000 2.500 56 I HA -0.169 4.001 4.170 0.000 0.000 0.252 56 I C 2.108 178.198 176.117 -0.046 0.000 1.142 56 I CA 0.512 61.788 61.300 -0.040 0.000 1.451 56 I CB -0.045 37.928 38.000 -0.046 0.000 1.093 56 I HN 0.042 nan 8.210 nan 0.000 0.430 57 M N 1.179 120.752 119.600 -0.046 0.000 2.067 57 M HA -0.187 4.293 4.480 0.000 0.000 0.260 57 M C 2.143 178.420 176.300 -0.038 0.000 1.069 57 M CA 1.945 57.215 55.300 -0.049 0.000 1.117 57 M CB -0.370 32.203 32.600 -0.045 0.000 1.334 57 M HN -0.066 nan 8.290 nan 0.000 0.407 58 K N -0.526 119.856 120.400 -0.030 0.000 2.009 58 K HA -0.187 4.133 4.320 0.000 0.000 0.210 58 K C 1.930 178.517 176.600 -0.023 0.000 1.049 58 K CA 1.742 58.016 56.287 -0.023 0.000 0.929 58 K CB -0.820 31.669 32.500 -0.018 0.000 0.714 58 K HN 0.328 nan 8.250 nan 0.000 0.440 59 L N 1.498 122.706 121.223 -0.025 0.000 2.083 59 L HA -0.172 4.168 4.340 0.000 0.000 0.209 59 L C 2.007 178.862 176.870 -0.024 0.000 1.083 59 L CA 1.927 56.754 54.840 -0.022 0.000 0.752 59 L CB -0.774 41.271 42.059 -0.023 0.000 0.899 59 L HN 0.113 nan 8.230 nan 0.000 0.433 60 T N -0.616 113.917 114.554 -0.035 0.000 2.643 60 T HA -0.212 4.138 4.350 0.000 0.000 0.264 60 T C 1.720 176.400 174.700 -0.033 0.000 1.045 60 T CA 1.638 63.712 62.100 -0.043 0.000 1.155 60 T CB -0.310 68.516 68.868 -0.070 0.000 0.863 60 T HN 0.310 nan 8.240 nan 0.000 0.420 61 E N 0.847 121.028 120.200 -0.032 0.000 2.169 61 E HA -0.183 4.167 4.350 0.000 0.000 0.202 61 E C 2.053 178.645 176.600 -0.012 0.000 1.016 61 E CA 1.269 57.656 56.400 -0.022 0.000 0.817 61 E CB -0.177 29.511 29.700 -0.019 0.000 0.736 61 E HN 0.462 nan 8.360 nan 0.000 0.462 62 K N -0.123 120.269 120.400 -0.014 0.000 2.097 62 K HA -0.085 4.235 4.320 0.000 0.000 0.205 62 K C 1.839 178.437 176.600 -0.004 0.000 1.050 62 K CA 1.195 57.477 56.287 -0.008 0.000 0.938 62 K CB -0.030 32.465 32.500 -0.008 0.000 0.718 62 K HN 0.141 nan 8.250 nan 0.000 0.442 63 I N 0.685 121.252 120.570 -0.005 0.000 2.480 63 I HA -0.169 4.001 4.170 0.000 0.000 0.251 63 I C 2.103 178.225 176.117 0.008 0.000 1.124 63 I CA 0.583 61.883 61.300 0.001 0.000 1.444 63 I CB 0.098 38.098 38.000 0.001 0.000 1.098 63 I HN 0.057 nan 8.210 nan 0.000 0.428 64 V N -1.844 118.074 119.914 0.006 0.000 2.719 64 V HA -0.031 4.089 4.120 0.000 0.000 0.252 64 V C 1.738 177.842 176.094 0.017 0.000 1.065 64 V CA 1.169 63.480 62.300 0.018 0.000 1.086 64 V CB -0.681 31.151 31.823 0.014 0.000 0.700 64 V HN 0.300 nan 8.190 nan 0.000 0.467 65 K N 2.055 122.461 120.400 0.010 0.000 2.387 65 K HA 0.260 4.580 4.320 0.000 0.000 0.198 65 K C 0.817 177.422 176.600 0.008 0.000 1.022 65 K CA 0.504 56.797 56.287 0.009 0.000 1.128 65 K CB 0.358 32.862 32.500 0.006 0.000 0.853 65 K HN 0.706 nan 8.250 nan 0.000 0.523 66 S N 0.500 116.205 115.700 0.008 0.000 2.601 66 S HA 0.189 4.659 4.470 0.000 0.000 0.271 66 S C -1.954 172.651 174.600 0.008 0.000 1.305 66 S CA -1.238 56.966 58.200 0.007 0.000 1.022 66 S CB 1.426 64.630 63.200 0.006 0.000 0.940 66 S HN -0.210 nan 8.310 nan 0.000 0.525 67 P HA -0.231 nan 4.420 nan 0.000 0.225 67 P C 1.287 178.592 177.300 0.009 0.000 1.154 67 P CA 1.616 64.720 63.100 0.007 0.000 0.933 67 P CB -0.175 31.528 31.700 0.006 0.000 0.790 68 L N -2.565 118.664 121.223 0.008 0.000 2.549 68 L HA -0.152 4.188 4.340 0.000 0.000 0.230 68 L C 1.737 178.614 176.870 0.012 0.000 1.162 68 L CA 1.005 55.851 54.840 0.009 0.000 0.834 68 L CB -0.815 41.249 42.059 0.008 0.000 0.947 68 L HN 0.170 nan 8.230 nan 0.000 0.452 69 C N -1.411 117.898 119.300 0.014 0.000 3.403 69 C HA 0.198 4.658 4.460 0.000 0.000 0.317 69 C C 1.437 176.439 174.990 0.019 0.000 1.346 69 C CA -0.655 58.374 59.018 0.019 0.000 1.743 69 C CB -0.195 27.558 27.740 0.022 0.000 2.308 69 C HN 0.414 nan 8.230 nan 0.000 0.675 70 M N 0.000 119.609 119.600 0.015 0.000 2.572 70 M HA 0.000 4.480 4.480 0.000 0.000 0.227 70 M CA 0.000 55.309 55.300 0.015 0.000 0.988 70 M CB 0.000 32.608 32.600 0.013 0.000 1.302 70 M HN 0.000 nan 8.290 nan 0.000 0.411