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 2hci_1_B DATA FIRST_RESID 5 DATA SEQUENCE DccLGYTDRI LHPKFIVGFT RQLANEGcDI NAIIFHTKKK LSVcANPKQT DATA SEQUENCE WVKYIVRLLS KKVKN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.317 176.300 0.029 0.000 2.045 5 D CA 0.000 54.016 54.000 0.026 0.000 0.868 5 D CB 0.000 40.812 40.800 0.020 0.000 0.688 6 c N 1.191 119.805 118.600 0.022 0.000 2.536 6 c HA 0.568 5.138 4.570 0.001 0.000 0.396 6 c C 0.801 174.906 174.090 0.025 0.000 1.279 6 c CA -0.663 55.680 56.329 0.023 0.000 2.148 6 c CB -0.138 42.380 42.510 0.013 0.000 2.584 6 c HN 0.405 nan 8.230 nan 0.000 0.579 7 c N 3.389 122.010 118.600 0.035 0.000 2.632 7 c HA 0.197 4.768 4.570 0.001 0.000 0.415 7 c C 1.570 175.657 174.090 -0.005 0.000 1.332 7 c CA -0.119 56.233 56.329 0.039 0.000 1.874 7 c CB -0.927 41.636 42.510 0.088 0.000 2.596 7 c HN 0.871 nan 8.230 nan 0.000 0.590 8 L N 2.331 123.531 121.223 -0.037 0.000 2.642 8 L HA 0.307 4.648 4.340 0.001 0.000 0.233 8 L C 1.282 178.035 176.870 -0.195 0.000 1.077 8 L CA 0.373 55.157 54.840 -0.094 0.000 0.879 8 L CB -0.257 41.768 42.059 -0.057 0.000 1.151 8 L HN 0.829 nan 8.230 nan 0.000 0.495 9 G N -1.374 107.328 108.800 -0.164 0.000 2.605 9 G HA2 0.567 4.528 3.960 0.001 0.000 0.296 9 G HA3 0.567 4.528 3.960 0.001 0.000 0.296 9 G C -1.828 173.017 174.900 -0.092 0.000 1.304 9 G CA -0.348 44.620 45.100 -0.221 0.000 0.941 9 G HN -0.119 nan 8.290 nan 0.000 0.475 10 Y N -0.412 119.924 120.300 0.059 0.000 2.409 10 Y HA 0.480 5.033 4.550 0.004 0.000 0.339 10 Y C 1.075 177.048 175.900 0.122 0.000 1.033 10 Y CA -1.004 57.148 58.100 0.088 0.000 1.094 10 Y CB 2.368 40.877 38.460 0.082 0.000 1.210 10 Y HN 0.518 nan 8.280 nan 0.000 0.456 11 T N 0.477 115.234 114.554 0.339 0.000 2.932 11 T HA -0.076 4.274 4.350 0.001 0.000 0.312 11 T C 0.676 175.528 174.700 0.255 0.000 1.071 11 T CA 0.078 62.337 62.100 0.265 0.000 1.128 11 T CB 0.364 69.406 68.868 0.290 0.000 0.984 11 T HN 0.826 nan 8.240 nan 0.000 0.549 12 D N 2.007 122.502 120.400 0.159 0.000 2.349 12 D HA 0.093 4.733 4.640 0.001 0.000 0.215 12 D C 0.763 177.079 176.300 0.026 0.000 1.016 12 D CA 0.222 54.286 54.000 0.107 0.000 0.870 12 D CB 0.282 41.120 40.800 0.064 0.000 0.917 12 D HN 0.447 nan 8.370 nan 0.000 0.524 13 R N -0.099 120.407 120.500 0.010 0.000 2.679 13 R HA 0.455 4.796 4.340 0.001 0.000 0.269 13 R C -0.073 175.949 176.300 -0.463 0.000 1.076 13 R CA -0.078 55.938 56.100 -0.140 0.000 1.160 13 R CB 1.200 31.458 30.300 -0.070 0.000 1.054 13 R HN 0.092 nan 8.270 nan 0.000 0.507 14 I N 3.148 123.331 120.570 -0.645 0.000 2.420 14 I HA 0.142 4.313 4.170 0.001 0.000 0.282 14 I C -0.901 174.743 176.117 -0.788 0.000 1.019 14 I CA -0.936 59.628 61.300 -1.227 0.000 1.130 14 I CB 1.344 38.820 38.000 -0.874 0.000 1.262 14 I HN 0.193 nan 8.210 nan 0.000 0.454 15 L N 5.705 126.414 121.223 -0.856 0.000 2.417 15 L HA 0.229 4.570 4.340 0.001 0.000 0.268 15 L C 0.661 177.458 176.870 -0.121 0.000 1.158 15 L CA -0.019 54.667 54.840 -0.256 0.000 0.819 15 L CB -0.077 41.962 42.059 -0.033 0.000 1.112 15 L HN 0.434 nan 8.230 nan 0.000 0.458 16 H N 5.232 124.244 119.070 -0.097 0.000 2.764 16 H HA 0.088 4.645 4.556 0.003 0.000 0.341 16 H C -1.685 173.642 175.328 -0.002 0.000 1.072 16 H CA -1.465 54.551 56.048 -0.052 0.000 1.444 16 H CB 1.354 31.081 29.762 -0.059 0.000 1.458 16 H HN 0.354 nan 8.280 nan 0.000 0.572 17 P HA -0.106 nan 4.420 nan 0.000 0.220 17 P C 0.613 178.016 177.300 0.172 0.000 1.148 17 P CA 1.390 64.511 63.100 0.034 0.000 0.803 17 P CB 0.330 31.959 31.700 -0.117 0.000 0.782 18 K N -1.967 118.685 120.400 0.420 0.000 2.444 18 K HA 0.035 4.356 4.320 0.001 0.000 0.193 18 K C 1.438 178.141 176.600 0.171 0.000 1.024 18 K CA 0.141 56.557 56.287 0.215 0.000 1.077 18 K CB -0.315 32.266 32.500 0.136 0.000 0.833 18 K HN 0.063 nan 8.250 nan 0.000 0.517 19 F N 2.082 122.046 119.950 0.024 0.000 2.743 19 F HA 0.162 4.689 4.527 -0.001 0.000 0.297 19 F C 0.626 176.437 175.800 0.019 0.000 1.131 19 F CA -0.756 57.233 58.000 -0.018 0.000 1.426 19 F CB 0.253 39.242 39.000 -0.019 0.000 1.116 19 F HN -0.165 nan 8.300 nan 0.000 0.583 20 I N -0.780 119.780 120.570 -0.017 0.000 2.428 20 I HA 0.353 4.524 4.170 0.001 0.000 0.296 20 I C 0.840 176.958 176.117 0.001 0.000 0.985 20 I CA -0.534 60.724 61.300 -0.071 0.000 1.260 20 I CB 1.789 39.772 38.000 -0.030 0.000 1.389 20 I HN -0.144 nan 8.210 nan 0.000 0.484 21 V N 2.176 122.103 119.914 0.022 0.000 3.643 21 V HA 0.766 4.887 4.120 0.001 0.000 0.280 21 V C 0.645 176.816 176.094 0.128 0.000 1.351 21 V CA 0.705 63.040 62.300 0.059 0.000 1.073 21 V CB -0.805 31.030 31.823 0.022 0.000 0.863 21 V HN 1.207 nan 8.190 nan 0.000 0.436 22 G N 0.457 109.389 108.800 0.221 0.000 2.325 22 G HA2 0.536 4.496 3.960 0.001 0.000 0.295 22 G HA3 0.536 4.496 3.960 0.001 0.000 0.295 22 G C -1.468 173.643 174.900 0.351 0.000 1.274 22 G CA -0.146 45.112 45.100 0.264 0.000 0.857 22 G HN 1.126 nan 8.290 nan 0.000 0.499 23 F N -2.231 117.766 119.950 0.078 0.000 2.741 23 F HA 0.844 5.372 4.527 0.002 0.000 0.311 23 F C -0.858 174.862 175.800 -0.134 0.000 1.149 23 F CA -1.010 56.821 58.000 -0.282 0.000 0.930 23 F CB 1.468 40.299 39.000 -0.281 0.000 1.312 23 F HN 0.587 nan 8.300 nan 0.000 0.450 24 T N 2.146 116.647 114.554 -0.088 0.000 2.863 24 T HA 0.569 4.919 4.350 0.001 0.000 0.285 24 T C -1.108 173.653 174.700 0.101 0.000 1.009 24 T CA -0.874 61.237 62.100 0.017 0.000 0.989 24 T CB 1.420 70.364 68.868 0.127 0.000 1.004 24 T HN 0.851 nan 8.240 nan 0.000 0.455 25 R N 2.923 123.483 120.500 0.100 0.000 2.346 25 R HA 0.405 4.746 4.340 0.001 0.000 0.311 25 R C -0.779 175.535 176.300 0.024 0.000 0.983 25 R CA -0.690 55.450 56.100 0.066 0.000 0.880 25 R CB 0.809 31.166 30.300 0.095 0.000 1.100 25 R HN 0.769 nan 8.270 nan 0.000 0.453 26 Q N 4.797 124.601 119.800 0.006 0.000 2.325 26 Q HA 0.422 4.762 4.340 0.001 0.000 0.262 26 Q C -1.233 174.775 176.000 0.013 0.000 0.968 26 Q CA -0.628 55.184 55.803 0.014 0.000 0.877 26 Q CB 1.243 29.995 28.738 0.022 0.000 1.253 26 Q HN 0.696 nan 8.270 nan 0.000 0.448 27 L N 2.761 123.992 121.223 0.013 0.000 2.329 27 L HA 0.642 4.982 4.340 0.001 0.000 0.279 27 L C -0.207 176.671 176.870 0.013 0.000 1.014 27 L CA -1.119 53.728 54.840 0.011 0.000 0.814 27 L CB 1.847 43.911 42.059 0.008 0.000 1.257 27 L HN 0.753 nan 8.230 nan 0.000 0.424 28 A N 2.873 125.701 122.820 0.014 0.000 2.544 28 A HA 0.272 4.593 4.320 0.001 0.000 0.301 28 A C 0.619 178.207 177.584 0.008 0.000 1.368 28 A CA 0.258 52.302 52.037 0.012 0.000 1.045 28 A CB -0.429 18.579 19.000 0.014 0.000 1.129 28 A HN 0.987 nan 8.150 nan 0.000 0.540 29 N N 0.948 119.652 118.700 0.006 0.000 2.475 29 N HA -0.088 4.653 4.740 0.001 0.000 0.298 29 N C 0.210 175.723 175.510 0.004 0.000 1.308 29 N CA 0.668 53.721 53.050 0.005 0.000 2.467 29 N CB -0.154 38.336 38.487 0.005 0.000 1.978 29 N HN 0.674 nan 8.380 nan 0.000 1.167 30 E N -0.391 119.813 120.200 0.005 0.000 3.029 30 E HA 0.490 4.841 4.350 0.001 0.000 0.249 30 E C 1.090 177.693 176.600 0.005 0.000 1.089 30 E CA -0.197 56.206 56.400 0.005 0.000 1.089 30 E CB 0.088 29.792 29.700 0.005 0.000 1.428 30 E HN 0.221 nan 8.360 nan 0.000 0.555 31 G N 0.004 108.807 108.800 0.005 0.000 2.479 31 G HA2 -0.205 3.755 3.960 0.001 0.000 0.220 31 G HA3 -0.205 3.755 3.960 0.001 0.000 0.220 31 G C 0.427 175.330 174.900 0.005 0.000 1.115 31 G CA 0.510 45.613 45.100 0.005 0.000 0.757 31 G HN 0.324 nan 8.290 nan 0.000 0.560 32 c N 0.301 118.906 118.600 0.008 0.000 2.422 32 c HA 0.377 4.947 4.570 0.001 0.000 0.364 32 c C 1.431 175.524 174.090 0.006 0.000 1.251 32 c CA -0.441 55.893 56.329 0.008 0.000 2.441 32 c CB 1.380 43.898 42.510 0.013 0.000 2.393 32 c HN 0.548 nan 8.230 nan 0.000 0.606 33 D N 0.355 120.756 120.400 0.002 0.000 2.249 33 D HA 0.114 4.754 4.640 0.001 0.000 0.205 33 D C 0.455 176.756 176.300 0.001 0.000 0.962 33 D CA 0.735 54.734 54.000 -0.002 0.000 0.860 33 D CB 0.008 40.803 40.800 -0.010 0.000 0.955 33 D HN 0.675 nan 8.370 nan 0.000 0.505 34 I N -2.888 117.686 120.570 0.007 0.000 3.042 34 I HA 0.470 4.641 4.170 0.001 0.000 0.310 34 I C -1.167 174.982 176.117 0.052 0.000 1.117 34 I CA -1.270 60.044 61.300 0.023 0.000 1.003 34 I CB 1.926 39.926 38.000 -0.001 0.000 1.228 34 I HN -0.372 nan 8.210 nan 0.000 0.443 35 N N 2.343 121.090 118.700 0.079 0.000 2.518 35 N HA 0.757 5.498 4.740 0.001 0.000 0.283 35 N C -0.782 174.806 175.510 0.130 0.000 1.119 35 N CA -0.186 52.905 53.050 0.069 0.000 0.983 35 N CB 1.732 40.241 38.487 0.037 0.000 1.139 35 N HN 0.891 nan 8.380 nan 0.000 0.465 36 A N 1.490 124.345 122.820 0.059 0.000 2.594 36 A HA 0.566 4.886 4.320 0.001 0.000 0.295 36 A C -1.400 176.117 177.584 -0.111 0.000 1.071 36 A CA -0.618 51.444 52.037 0.043 0.000 0.685 36 A CB 1.115 20.209 19.000 0.155 0.000 1.285 36 A HN 0.429 nan 8.150 nan 0.000 0.405 37 I N 1.755 122.169 120.570 -0.261 0.000 2.336 37 I HA 0.375 4.546 4.170 0.001 0.000 0.292 37 I C -0.588 175.263 176.117 -0.443 0.000 0.991 37 I CA -0.406 60.635 61.300 -0.431 0.000 1.227 37 I CB 0.932 38.477 38.000 -0.760 0.000 1.366 37 I HN 0.478 nan 8.210 nan 0.000 0.466 38 I N 6.849 127.208 120.570 -0.352 0.000 2.330 38 I HA 0.276 4.447 4.170 0.001 0.000 0.286 38 I C -0.225 175.616 176.117 -0.459 0.000 1.025 38 I CA -0.310 60.832 61.300 -0.264 0.000 1.197 38 I CB 0.462 38.406 38.000 -0.093 0.000 1.358 38 I HN 0.262 nan 8.210 nan 0.000 0.467 39 F N 4.813 124.678 119.950 -0.140 0.000 2.443 39 F HA 0.246 4.772 4.527 -0.003 0.000 0.353 39 F C 0.842 176.510 175.800 -0.220 0.000 1.101 39 F CA -0.260 57.646 58.000 -0.158 0.000 1.226 39 F CB 0.445 39.461 39.000 0.026 0.000 1.140 39 F HN 0.398 nan 8.300 nan 0.000 0.557 40 H N 1.221 120.439 119.070 0.247 0.000 2.488 40 H HA 0.301 4.858 4.556 0.002 0.000 0.322 40 H C 0.210 175.522 175.328 -0.027 0.000 1.078 40 H CA -0.652 55.445 56.048 0.082 0.000 1.260 40 H CB 1.223 31.013 29.762 0.045 0.000 1.425 40 H HN 0.619 nan 8.280 nan 0.000 0.471 41 T N -1.079 113.437 114.554 -0.064 0.000 2.938 41 T HA 0.305 4.655 4.350 0.001 0.000 0.285 41 T C 1.062 175.512 174.700 -0.417 0.000 1.028 41 T CA -1.080 60.726 62.100 -0.490 0.000 1.005 41 T CB 1.894 70.214 68.868 -0.913 0.000 1.157 41 T HN 0.430 nan 8.240 nan 0.000 0.550 42 K N -0.143 119.889 120.400 -0.612 0.000 2.439 42 K HA 0.081 4.402 4.320 0.001 0.000 0.197 42 K C 1.603 178.155 176.600 -0.079 0.000 1.041 42 K CA 0.567 56.722 56.287 -0.219 0.000 0.970 42 K CB 0.003 32.456 32.500 -0.078 0.000 0.773 42 K HN 0.496 nan 8.250 nan 0.000 0.479 43 K N 0.741 121.092 120.400 -0.083 0.000 2.458 43 K HA 0.029 4.350 4.320 0.001 0.000 0.194 43 K C -0.075 176.538 176.600 0.021 0.000 1.024 43 K CA 0.109 56.432 56.287 0.060 0.000 1.108 43 K CB 0.167 32.781 32.500 0.190 0.000 0.846 43 K HN -0.023 nan 8.250 nan 0.000 0.518 44 K N 0.984 121.369 120.400 -0.024 0.000 3.117 44 K HA -0.173 4.148 4.320 0.001 0.000 0.269 44 K C -1.005 175.608 176.600 0.021 0.000 1.098 44 K CA 0.271 56.554 56.287 -0.007 0.000 0.785 44 K CB -1.116 31.383 32.500 -0.003 0.000 1.242 44 K HN 0.157 nan 8.250 nan 0.000 0.491 45 L N -0.448 120.796 121.223 0.035 0.000 2.279 45 L HA 0.538 4.878 4.340 0.001 0.000 0.262 45 L C -0.024 176.913 176.870 0.112 0.000 1.019 45 L CA -1.100 53.785 54.840 0.075 0.000 0.823 45 L CB 2.297 44.413 42.059 0.094 0.000 1.358 45 L HN -0.053 nan 8.230 nan 0.000 0.432 46 S N 0.152 115.939 115.700 0.145 0.000 2.513 46 S HA 0.662 5.133 4.470 0.001 0.000 0.299 46 S C -0.823 173.879 174.600 0.170 0.000 1.087 46 S CA -0.535 57.777 58.200 0.186 0.000 1.012 46 S CB 2.264 65.603 63.200 0.231 0.000 1.044 46 S HN 0.229 nan 8.310 nan 0.000 0.485 47 V N 2.167 122.201 119.914 0.201 0.000 2.409 47 V HA 0.330 4.451 4.120 0.001 0.000 0.291 47 V C -0.257 175.972 176.094 0.226 0.000 1.020 47 V CA -0.774 61.672 62.300 0.244 0.000 0.848 47 V CB 1.221 33.248 31.823 0.340 0.000 0.990 47 V HN 1.020 nan 8.190 nan 0.000 0.430 48 c N 4.730 123.448 118.600 0.197 0.000 2.435 48 c HA 0.835 5.405 4.570 0.001 0.000 0.375 48 c C 0.763 174.992 174.090 0.233 0.000 1.281 48 c CA -0.240 56.191 56.329 0.170 0.000 1.963 48 c CB -0.079 42.539 42.510 0.180 0.000 2.490 48 c HN 1.021 nan 8.230 nan 0.000 0.557 49 A N 3.124 125.997 122.820 0.088 0.000 2.498 49 A HA 0.654 4.974 4.320 0.001 0.000 0.298 49 A C -0.595 176.669 177.584 -0.533 0.000 1.075 49 A CA -0.491 51.519 52.037 -0.045 0.000 0.714 49 A CB 0.785 19.781 19.000 -0.007 0.000 1.299 49 A HN 0.765 nan 8.150 nan 0.000 0.407 50 N N 1.627 119.854 118.700 -0.788 0.000 2.405 50 N HA 0.234 4.975 4.740 0.001 0.000 0.260 50 N C -1.927 173.160 175.510 -0.705 0.000 1.152 50 N CA -1.876 50.408 53.050 -1.277 0.000 0.948 50 N CB 1.076 39.099 38.487 -0.774 0.000 1.111 50 N HN 0.171 nan 8.380 nan 0.000 0.485 51 P HA -0.101 nan 4.420 nan 0.000 0.221 51 P C 0.420 177.543 177.300 -0.295 0.000 1.145 51 P CA 1.381 64.254 63.100 -0.377 0.000 0.795 51 P CB 0.306 31.855 31.700 -0.253 0.000 0.775 52 K N -1.129 119.116 120.400 -0.259 0.000 2.459 52 K HA 0.032 4.352 4.320 0.001 0.000 0.193 52 K C 0.864 177.367 176.600 -0.163 0.000 1.030 52 K CA 0.225 56.412 56.287 -0.166 0.000 1.026 52 K CB 0.006 32.444 32.500 -0.102 0.000 0.809 52 K HN 0.365 nan 8.250 nan 0.000 0.504 53 Q N 0.241 119.897 119.800 -0.239 0.000 2.293 53 Q HA 0.060 4.401 4.340 0.001 0.000 0.251 53 Q C 0.740 176.623 176.000 -0.194 0.000 0.930 53 Q CA -0.132 55.558 55.803 -0.188 0.000 0.893 53 Q CB 1.344 29.947 28.738 -0.226 0.000 1.215 53 Q HN 0.016 nan 8.270 nan 0.000 0.425 54 T N 2.213 116.738 114.554 -0.048 0.000 2.746 54 T HA -0.163 4.187 4.350 0.001 0.000 0.267 54 T C 1.408 176.148 174.700 0.066 0.000 1.039 54 T CA 1.594 63.691 62.100 -0.005 0.000 1.142 54 T CB -0.197 68.686 68.868 0.025 0.000 0.866 54 T HN 0.800 nan 8.240 nan 0.000 0.444 55 W N 1.849 123.177 121.300 0.047 0.000 2.363 55 W HA -0.094 4.566 4.660 0.001 0.000 0.296 55 W C 1.421 177.991 176.519 0.086 0.000 1.212 55 W CA 0.487 57.882 57.345 0.084 0.000 1.260 55 W CB -1.328 28.157 29.460 0.042 0.000 1.131 55 W HN 0.088 nan 8.180 nan 0.000 0.530 56 V N 2.372 121.811 119.914 -0.791 0.000 2.307 56 V HA -0.277 3.843 4.120 0.001 0.000 0.245 56 V C 2.707 178.652 176.094 -0.248 0.000 1.045 56 V CA 2.456 64.316 62.300 -0.734 0.000 1.024 56 V CB -0.973 30.321 31.823 -0.881 0.000 0.651 56 V HN 0.063 nan 8.190 nan 0.000 0.449 57 K N -0.958 119.318 120.400 -0.206 0.000 2.097 57 K HA -0.207 4.113 4.320 0.001 0.000 0.206 57 K C 2.245 178.867 176.600 0.037 0.000 1.049 57 K CA 1.787 58.012 56.287 -0.104 0.000 0.933 57 K CB -0.333 32.115 32.500 -0.087 0.000 0.717 57 K HN 0.479 nan 8.250 nan 0.000 0.442 58 Y N 1.663 121.925 120.300 -0.063 0.000 2.184 58 Y HA -0.091 4.459 4.550 -0.001 0.000 0.290 58 Y C 1.840 177.741 175.900 0.001 0.000 1.129 58 Y CA 0.742 58.835 58.100 -0.012 0.000 1.144 58 Y CB -0.335 38.140 38.460 0.025 0.000 0.995 58 Y HN -0.066 nan 8.280 nan 0.000 0.513 59 I N -1.123 119.438 120.570 -0.014 0.000 2.264 59 I HA -0.310 3.861 4.170 0.001 0.000 0.248 59 I C 2.234 178.320 176.117 -0.052 0.000 1.111 59 I CA 1.262 62.494 61.300 -0.114 0.000 1.382 59 I CB -0.461 37.454 38.000 -0.143 0.000 1.060 59 I HN 0.063 nan 8.210 nan 0.000 0.418 60 V N 0.574 120.471 119.914 -0.029 0.000 2.358 60 V HA -0.271 3.849 4.120 0.001 0.000 0.246 60 V C 2.584 178.675 176.094 -0.005 0.000 1.047 60 V CA 1.845 64.090 62.300 -0.093 0.000 1.035 60 V CB -0.651 30.932 31.823 -0.400 0.000 0.658 60 V HN 0.373 nan 8.190 nan 0.000 0.452 61 R N -0.342 120.159 120.500 0.002 0.000 2.092 61 R HA -0.081 4.260 4.340 0.001 0.000 0.231 61 R C 2.196 178.509 176.300 0.021 0.000 1.119 61 R CA 1.380 57.506 56.100 0.042 0.000 0.970 61 R CB -0.302 30.055 30.300 0.095 0.000 0.864 61 R HN 0.445 nan 8.270 nan 0.000 0.440 62 L N 0.012 121.199 121.223 -0.061 0.000 2.046 62 L HA -0.190 4.151 4.340 0.001 0.000 0.208 62 L C 2.254 179.116 176.870 -0.014 0.000 1.077 62 L CA 0.786 55.570 54.840 -0.092 0.000 0.747 62 L CB -0.443 41.464 42.059 -0.253 0.000 0.896 62 L HN 0.254 nan 8.230 nan 0.000 0.432 63 L N -0.220 121.018 121.223 0.024 0.000 2.027 63 L HA -0.202 4.138 4.340 0.001 0.000 0.206 63 L C 2.869 179.797 176.870 0.096 0.000 1.074 63 L CA 2.123 57.013 54.840 0.083 0.000 0.745 63 L CB -0.494 41.665 42.059 0.166 0.000 0.898 63 L HN 0.367 nan 8.230 nan 0.000 0.433 64 S N -1.363 114.408 115.700 0.118 0.000 2.402 64 S HA -0.197 4.274 4.470 0.001 0.000 0.229 64 S C 2.046 176.685 174.600 0.066 0.000 1.021 64 S CA 0.975 59.239 58.200 0.107 0.000 0.974 64 S CB -0.508 62.771 63.200 0.132 0.000 0.800 64 S HN 0.470 nan 8.310 nan 0.000 0.484 65 K N 0.943 121.374 120.400 0.053 0.000 2.057 65 K HA 0.022 4.342 4.320 0.001 0.000 0.206 65 K C 2.342 178.963 176.600 0.034 0.000 1.050 65 K CA 0.973 57.284 56.287 0.040 0.000 0.935 65 K CB -0.139 32.382 32.500 0.035 0.000 0.715 65 K HN 0.295 nan 8.250 nan 0.000 0.439 66 K N 0.789 121.209 120.400 0.033 0.000 2.057 66 K HA -0.108 4.212 4.320 0.001 0.000 0.207 66 K C 2.137 178.756 176.600 0.030 0.000 1.049 66 K CA 1.029 57.334 56.287 0.029 0.000 0.931 66 K CB -0.322 32.196 32.500 0.030 0.000 0.714 66 K HN -0.015 nan 8.250 nan 0.000 0.440 67 V N 1.899 121.836 119.914 0.037 0.000 2.358 67 V HA -0.251 3.869 4.120 0.001 0.000 0.246 67 V C 2.842 178.951 176.094 0.026 0.000 1.047 67 V CA 2.491 64.810 62.300 0.031 0.000 1.035 67 V CB -0.848 30.997 31.823 0.035 0.000 0.658 67 V HN 0.420 nan 8.190 nan 0.000 0.452 68 K N 0.451 120.869 120.400 0.030 0.000 2.103 68 K HA -0.158 4.162 4.320 0.001 0.000 0.207 68 K C 1.213 177.826 176.600 0.021 0.000 1.048 68 K CA 1.639 57.941 56.287 0.025 0.000 0.930 68 K CB -1.681 30.836 32.500 0.028 0.000 0.716 68 K HN 0.794 nan 8.250 nan 0.000 0.444 69 N N 0.000 118.713 118.700 0.021 0.000 0.000 69 N HA 0.000 4.741 4.740 0.001 0.000 0.000 69 N CA 0.000 53.061 53.050 0.018 0.000 0.000 69 N CB 0.000 38.498 38.487 0.019 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000