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 1oo2_1_D DATA FIRST_RESID 9 DATA SEQUENCE RCPLMVKILD AVKGTPAGSV ALKVSQKTAD GGWTQIATGV TDATGEIHNL DATA SEQUENCE ITEQQFPAGV YRVEFDTKAY WTNQGSTPFH EVAEVVFDAH PEGHGHYTLA DATA SEQUENCE LLLSPFSYTT TAVVSS 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.320 176.300 0.033 0.000 0.893 9 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 9 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 10 C N 2.792 122.101 119.300 0.016 0.000 2.482 10 C HA 0.276 4.870 4.460 0.224 0.000 0.378 10 C C -0.673 174.393 174.990 0.127 0.000 1.284 10 C CA -1.261 57.785 59.018 0.048 0.000 1.826 10 C CB 1.263 29.016 27.740 0.022 0.000 2.473 10 C HN 0.510 nan 8.230 nan 0.000 0.562 11 P HA -0.047 nan 4.420 nan 0.000 0.219 11 P C 0.040 177.326 177.300 -0.023 0.000 1.150 11 P CA 1.015 64.183 63.100 0.113 0.000 0.814 11 P CB 0.316 32.046 31.700 0.051 0.000 0.787 12 L N -0.498 120.595 121.223 -0.217 0.000 2.404 12 L HA 0.492 4.966 4.340 0.224 0.000 0.272 12 L C -0.800 176.011 176.870 -0.100 0.000 0.980 12 L CA -0.770 53.936 54.840 -0.224 0.000 0.836 12 L CB 1.383 43.110 42.059 -0.554 0.000 1.238 12 L HN -0.236 nan 8.230 nan 0.000 0.408 13 M N 4.952 124.540 119.600 -0.020 0.000 2.644 13 M HA 0.807 5.421 4.480 0.224 0.000 0.304 13 M C -0.799 175.504 176.300 0.006 0.000 1.215 13 M CA -1.027 54.266 55.300 -0.012 0.000 0.871 13 M CB 2.453 35.059 32.600 0.010 0.000 1.740 13 M HN 0.403 nan 8.290 nan 0.000 0.464 14 V N -0.552 119.365 119.914 0.004 0.000 3.001 14 V HA 0.922 5.176 4.120 0.224 0.000 0.314 14 V C -1.378 174.712 176.094 -0.006 0.000 1.099 14 V CA -0.751 61.575 62.300 0.043 0.000 0.989 14 V CB 2.114 34.026 31.823 0.149 0.000 1.040 14 V HN 0.846 nan 8.190 nan 0.000 0.434 15 K N 3.360 123.745 120.400 -0.025 0.000 2.668 15 K HA 0.664 5.118 4.320 0.224 0.000 0.246 15 K C -1.662 174.879 176.600 -0.099 0.000 0.976 15 K CA -0.403 55.851 56.287 -0.054 0.000 0.902 15 K CB 1.053 33.529 32.500 -0.041 0.000 1.172 15 K HN 0.745 nan 8.250 nan 0.000 0.452 16 I N 5.728 126.223 120.570 -0.124 0.000 2.354 16 I HA 0.449 4.753 4.170 0.224 0.000 0.292 16 I C -0.347 175.671 176.117 -0.164 0.000 0.989 16 I CA -0.912 60.270 61.300 -0.196 0.000 1.188 16 I CB 0.899 38.742 38.000 -0.262 0.000 1.342 16 I HN 0.569 nan 8.210 nan 0.000 0.457 17 L N 4.593 125.731 121.223 -0.142 0.000 2.342 17 L HA 0.505 4.979 4.340 0.224 0.000 0.271 17 L C -0.224 176.609 176.870 -0.061 0.000 1.008 17 L CA -0.737 54.054 54.840 -0.082 0.000 0.818 17 L CB 2.356 44.393 42.059 -0.037 0.000 1.296 17 L HN 0.472 nan 8.230 nan 0.000 0.427 18 D N 1.441 121.839 120.400 -0.003 0.000 2.373 18 D HA 0.351 5.126 4.640 0.224 0.000 0.227 18 D C 0.297 176.694 176.300 0.162 0.000 1.091 18 D CA -0.295 53.767 54.000 0.104 0.000 0.840 18 D CB 2.234 43.115 40.800 0.134 0.000 1.060 18 D HN 0.626 nan 8.370 nan 0.000 0.502 19 A N 3.354 126.306 122.820 0.221 0.000 2.251 19 A HA 0.087 4.541 4.320 0.224 0.000 0.209 19 A C 1.753 179.439 177.584 0.170 0.000 1.187 19 A CA 0.207 52.342 52.037 0.163 0.000 0.823 19 A CB 0.246 19.330 19.000 0.141 0.000 0.846 19 A HN 0.475 nan 8.150 nan 0.000 0.486 20 V N -0.443 119.622 119.914 0.251 0.000 2.426 20 V HA -0.082 4.172 4.120 0.224 0.000 0.242 20 V C 2.231 178.422 176.094 0.161 0.000 1.036 20 V CA 1.969 64.395 62.300 0.210 0.000 1.044 20 V CB -0.332 31.673 31.823 0.304 0.000 0.688 20 V HN 0.470 nan 8.190 nan 0.000 0.462 21 K N 0.033 120.538 120.400 0.175 0.000 2.262 21 K HA 0.245 4.699 4.320 0.224 0.000 0.200 21 K C 1.288 177.940 176.600 0.086 0.000 1.049 21 K CA 0.708 57.068 56.287 0.121 0.000 0.979 21 K CB 0.118 32.691 32.500 0.123 0.000 0.773 21 K HN 0.518 nan 8.250 nan 0.000 0.474 22 G N 2.215 111.067 108.800 0.086 0.000 2.225 22 G HA2 -0.264 3.830 3.960 0.224 0.000 0.264 22 G HA3 -0.264 3.830 3.960 0.224 0.000 0.264 22 G C 0.030 174.958 174.900 0.045 0.000 1.060 22 G CA 0.668 45.803 45.100 0.058 0.000 0.833 22 G HN 0.418 nan 8.290 nan 0.000 0.498 23 T N -3.592 110.991 114.554 0.048 0.000 2.841 23 T HA 0.767 5.251 4.350 0.224 0.000 0.296 23 T C -3.166 171.544 174.700 0.015 0.000 1.166 23 T CA -1.660 60.459 62.100 0.031 0.000 1.007 23 T CB 2.952 71.841 68.868 0.035 0.000 1.253 23 T HN -0.014 nan 8.240 nan 0.000 0.511 24 P HA 0.391 nan 4.420 nan 0.000 0.268 24 P C -0.901 176.373 177.300 -0.044 0.000 1.208 24 P CA -0.318 62.762 63.100 -0.034 0.000 0.777 24 P CB 0.157 31.838 31.700 -0.031 0.000 0.875 25 A N 2.614 125.355 122.820 -0.132 0.000 2.391 25 A HA 0.562 5.016 4.320 0.224 0.000 0.316 25 A C 0.723 178.214 177.584 -0.154 0.000 1.381 25 A CA -0.119 51.777 52.037 -0.235 0.000 0.998 25 A CB -0.631 17.958 19.000 -0.684 0.000 1.147 25 A HN 0.583 nan 8.150 nan 0.000 0.545 26 G N 0.273 109.078 108.800 0.008 0.000 2.451 26 G HA2 0.468 4.562 3.960 0.224 0.000 0.303 26 G HA3 0.468 4.562 3.960 0.224 0.000 0.303 26 G C 0.491 175.426 174.900 0.057 0.000 1.166 26 G CA 0.219 45.324 45.100 0.008 0.000 0.884 26 G HN 1.409 nan 8.290 nan 0.000 0.514 27 S N -1.891 113.818 115.700 0.015 0.000 3.586 27 S HA -0.193 4.412 4.470 0.224 0.000 0.309 27 S C 0.372 174.996 174.600 0.040 0.000 1.195 27 S CA 0.533 58.749 58.200 0.026 0.000 0.895 27 S CB -1.704 61.519 63.200 0.038 0.000 0.983 27 S HN 0.826 nan 8.310 nan 0.000 0.563 28 V N 1.552 121.458 119.914 -0.014 0.000 2.432 28 V HA 0.613 4.868 4.120 0.224 0.000 0.271 28 V C 0.787 176.867 176.094 -0.024 0.000 1.046 28 V CA 0.037 62.313 62.300 -0.040 0.000 0.945 28 V CB 0.957 32.684 31.823 -0.159 0.000 0.992 28 V HN 0.628 nan 8.190 nan 0.000 0.471 29 A N 6.650 129.461 122.820 -0.015 0.000 2.354 29 A HA 0.798 5.252 4.320 0.224 0.000 0.269 29 A C -0.463 177.081 177.584 -0.067 0.000 1.109 29 A CA -0.245 51.769 52.037 -0.037 0.000 0.800 29 A CB 0.382 19.364 19.000 -0.029 0.000 1.045 29 A HN 1.028 nan 8.150 nan 0.000 0.489 30 L N -0.702 120.448 121.223 -0.122 0.000 2.403 30 L HA 0.868 5.342 4.340 0.224 0.000 0.253 30 L C -0.729 176.019 176.870 -0.204 0.000 1.045 30 L CA -0.919 53.781 54.840 -0.233 0.000 0.845 30 L CB 1.668 43.459 42.059 -0.447 0.000 1.447 30 L HN 0.568 nan 8.230 nan 0.000 0.411 31 K N 0.554 120.809 120.400 -0.241 0.000 2.427 31 K HA 0.791 5.245 4.320 0.224 0.000 0.252 31 K C -1.600 174.891 176.600 -0.183 0.000 0.931 31 K CA -0.877 55.309 56.287 -0.169 0.000 0.793 31 K CB 2.851 35.273 32.500 -0.129 0.000 1.211 31 K HN 0.444 nan 8.250 nan 0.000 0.426 32 V N 1.941 121.791 119.914 -0.107 0.000 2.398 32 V HA 0.391 4.645 4.120 0.224 0.000 0.286 32 V C -0.464 175.653 176.094 0.039 0.000 1.026 32 V CA -0.581 61.693 62.300 -0.043 0.000 0.868 32 V CB 1.530 33.344 31.823 -0.015 0.000 0.982 32 V HN 0.777 nan 8.190 nan 0.000 0.443 33 S N 3.519 119.264 115.700 0.075 0.000 2.568 33 S HA 0.588 5.192 4.470 0.224 0.000 0.293 33 S C -0.806 173.962 174.600 0.280 0.000 1.089 33 S CA -0.663 57.634 58.200 0.162 0.000 0.945 33 S CB 2.035 65.303 63.200 0.113 0.000 1.077 33 S HN 0.797 nan 8.310 nan 0.000 0.485 34 Q N 1.635 121.548 119.800 0.189 0.000 2.316 34 Q HA 0.391 4.865 4.340 0.224 0.000 0.264 34 Q C -0.993 174.882 176.000 -0.208 0.000 0.987 34 Q CA -0.680 55.018 55.803 -0.175 0.000 0.852 34 Q CB 1.133 29.740 28.738 -0.219 0.000 1.287 34 Q HN 0.546 nan 8.270 nan 0.000 0.448 35 K N 2.126 122.186 120.400 -0.566 0.000 2.350 35 K HA 0.133 4.588 4.320 0.224 0.000 0.279 35 K C -0.277 175.986 176.600 -0.562 0.000 1.027 35 K CA 0.109 55.826 56.287 -0.950 0.000 0.969 35 K CB 0.658 32.527 32.500 -1.052 0.000 0.954 35 K HN 0.765 nan 8.250 nan 0.000 0.474 36 T N 0.280 114.537 114.554 -0.495 0.000 2.923 36 T HA 0.383 4.867 4.350 0.224 0.000 0.281 36 T C 1.320 175.858 174.700 -0.271 0.000 0.995 36 T CA -0.336 61.582 62.100 -0.303 0.000 0.985 36 T CB 1.544 70.281 68.868 -0.218 0.000 1.114 36 T HN 0.526 nan 8.240 nan 0.000 0.548 37 A N 0.938 123.645 122.820 -0.188 0.000 1.948 37 A HA -0.104 4.350 4.320 0.224 0.000 0.220 37 A C 1.698 179.194 177.584 -0.147 0.000 1.177 37 A CA 2.062 54.009 52.037 -0.151 0.000 0.636 37 A CB -1.217 17.718 19.000 -0.108 0.000 0.815 37 A HN 0.986 nan 8.150 nan 0.000 0.449 38 D N -3.125 117.187 120.400 -0.146 0.000 2.328 38 D HA 0.354 5.128 4.640 0.224 0.000 0.221 38 D C 1.048 177.256 176.300 -0.154 0.000 1.072 38 D CA 0.819 54.745 54.000 -0.123 0.000 0.850 38 D CB -0.294 40.450 40.800 -0.093 0.000 0.922 38 D HN 0.755 nan 8.370 nan 0.000 0.516 39 G N -1.074 107.586 108.800 -0.234 0.000 2.176 39 G HA2 -0.146 3.948 3.960 0.224 0.000 0.232 39 G HA3 -0.146 3.948 3.960 0.224 0.000 0.232 39 G C 0.671 175.329 174.900 -0.403 0.000 0.986 39 G CA -0.110 44.810 45.100 -0.301 0.000 0.643 39 G HN 0.769 nan 8.290 nan 0.000 0.522 40 G N -1.163 107.429 108.800 -0.347 0.000 2.508 40 G HA2 0.490 4.585 3.960 0.224 0.000 0.278 40 G HA3 0.490 4.585 3.960 0.224 0.000 0.278 40 G C -0.455 174.086 174.900 -0.599 0.000 1.389 40 G CA -0.566 44.352 45.100 -0.302 0.000 1.050 40 G HN 0.401 nan 8.290 nan 0.000 0.522 41 W N -1.615 119.646 121.300 -0.065 0.000 2.739 41 W HA 0.548 5.340 4.660 0.220 0.000 0.331 41 W C -0.066 176.414 176.519 -0.065 0.000 1.049 41 W CA -0.599 56.700 57.345 -0.077 0.000 1.234 41 W CB 2.370 31.791 29.460 -0.066 0.000 1.404 41 W HN 0.525 nan 8.180 nan 0.000 0.477 42 T N 2.969 117.610 114.554 0.145 0.000 2.807 42 T HA 0.233 4.718 4.350 0.224 0.000 0.279 42 T C -0.628 174.135 174.700 0.105 0.000 0.993 42 T CA -0.539 61.613 62.100 0.087 0.000 0.970 42 T CB 1.123 70.004 68.868 0.022 0.000 0.950 42 T HN 0.481 nan 8.240 nan 0.000 0.441 43 Q N 4.382 124.227 119.800 0.075 0.000 2.297 43 Q HA 0.306 4.781 4.340 0.224 0.000 0.267 43 Q C 0.860 176.891 176.000 0.052 0.000 1.006 43 Q CA -0.160 55.676 55.803 0.055 0.000 0.896 43 Q CB 0.467 29.219 28.738 0.023 0.000 1.186 43 Q HN 0.864 nan 8.270 nan 0.000 0.392 44 I N 0.304 120.914 120.570 0.066 0.000 4.181 44 I HA 0.602 4.907 4.170 0.224 0.000 0.331 44 I C 0.022 176.162 176.117 0.038 0.000 1.312 44 I CA -0.334 61.007 61.300 0.068 0.000 1.146 44 I CB 0.853 38.929 38.000 0.126 0.000 1.074 44 I HN 0.416 nan 8.210 nan 0.000 0.402 45 A N 1.076 123.904 122.820 0.013 0.000 2.608 45 A HA 0.741 5.195 4.320 0.224 0.000 0.292 45 A C -0.441 177.117 177.584 -0.042 0.000 1.066 45 A CA 0.023 52.050 52.037 -0.017 0.000 0.676 45 A CB 1.069 20.051 19.000 -0.031 0.000 1.277 45 A HN 0.302 nan 8.150 nan 0.000 0.413 46 T N -1.470 113.055 114.554 -0.048 0.000 2.883 46 T HA 0.955 5.439 4.350 0.224 0.000 0.296 46 T C -0.057 174.604 174.700 -0.066 0.000 1.117 46 T CA -0.248 61.813 62.100 -0.064 0.000 1.006 46 T CB 1.779 70.617 68.868 -0.050 0.000 1.191 46 T HN 2.404 nan 8.240 nan 0.000 0.508 47 G N -0.381 108.373 108.800 -0.077 0.000 2.523 47 G HA2 0.558 4.652 3.960 0.224 0.000 0.291 47 G HA3 0.558 4.652 3.960 0.224 0.000 0.291 47 G C -2.079 172.780 174.900 -0.070 0.000 1.450 47 G CA -0.643 44.414 45.100 -0.071 0.000 0.790 47 G HN 0.975 nan 8.290 nan 0.000 0.496 48 V N 0.937 120.815 119.914 -0.060 0.000 2.588 48 V HA 0.610 4.864 4.120 0.224 0.000 0.304 48 V C 0.675 176.733 176.094 -0.060 0.000 1.042 48 V CA -0.404 61.866 62.300 -0.050 0.000 0.877 48 V CB 1.667 33.469 31.823 -0.034 0.000 0.996 48 V HN 1.239 nan 8.190 nan 0.000 0.425 49 T N 0.781 115.298 114.554 -0.061 0.000 2.932 49 T HA 0.241 4.725 4.350 0.224 0.000 0.312 49 T C 0.005 174.663 174.700 -0.070 0.000 1.071 49 T CA -0.511 61.541 62.100 -0.081 0.000 1.128 49 T CB 0.609 69.426 68.868 -0.085 0.000 0.984 49 T HN 0.834 nan 8.240 nan 0.000 0.549 50 D N 1.566 121.912 120.400 -0.090 0.000 2.440 50 D HA 0.387 5.162 4.640 0.224 0.000 0.269 50 D C 1.419 177.696 176.300 -0.038 0.000 1.249 50 D CA -0.397 53.570 54.000 -0.055 0.000 1.055 50 D CB -0.076 40.693 40.800 -0.053 0.000 1.104 50 D HN 0.591 nan 8.370 nan 0.000 0.561 51 A N -1.198 121.613 122.820 -0.015 0.000 2.209 51 A HA 0.011 4.465 4.320 0.224 0.000 0.212 51 A C 1.713 179.291 177.584 -0.009 0.000 1.158 51 A CA 1.551 53.584 52.037 -0.006 0.000 0.742 51 A CB -1.113 17.890 19.000 0.005 0.000 0.790 51 A HN 0.681 nan 8.150 nan 0.000 0.472 52 T N -4.922 109.624 114.554 -0.014 0.000 3.122 52 T HA 0.414 4.898 4.350 0.224 0.000 0.250 52 T C 1.229 175.905 174.700 -0.040 0.000 1.067 52 T CA 0.946 63.039 62.100 -0.011 0.000 0.966 52 T CB -0.026 68.855 68.868 0.021 0.000 1.002 52 T HN 1.571 nan 8.240 nan 0.000 0.542 53 G N 0.824 109.585 108.800 -0.064 0.000 2.143 53 G HA2 -0.198 3.896 3.960 0.224 0.000 0.248 53 G HA3 -0.198 3.896 3.960 0.224 0.000 0.248 53 G C -0.334 174.506 174.900 -0.101 0.000 0.991 53 G CA 0.169 45.214 45.100 -0.090 0.000 0.689 53 G HN 0.670 nan 8.290 nan 0.000 0.522 54 E N -1.200 118.917 120.200 -0.139 0.000 2.339 54 E HA 0.760 5.244 4.350 0.224 0.000 0.262 54 E C -0.441 175.971 176.600 -0.313 0.000 0.934 54 E CA -1.113 55.158 56.400 -0.216 0.000 0.802 54 E CB 1.937 31.474 29.700 -0.272 0.000 1.275 54 E HN 0.198 nan 8.360 nan 0.000 0.427 55 I N 2.222 122.595 120.570 -0.328 0.000 2.468 55 I HA 0.210 4.515 4.170 0.224 0.000 0.284 55 I C -0.599 175.337 176.117 -0.302 0.000 1.038 55 I CA -0.716 60.402 61.300 -0.303 0.000 1.083 55 I CB 0.865 38.772 38.000 -0.155 0.000 1.223 55 I HN 0.334 nan 8.210 nan 0.000 0.443 56 H N 5.363 124.413 119.070 -0.033 0.000 2.551 56 H HA 0.139 4.828 4.556 0.221 0.000 0.358 56 H C 0.449 175.755 175.328 -0.037 0.000 1.151 56 H CA -0.185 55.843 56.048 -0.035 0.000 1.374 56 H CB 0.656 30.401 29.762 -0.029 0.000 1.473 56 H HN 0.741 nan 8.280 nan 0.000 0.574 57 N N 0.322 119.076 118.700 0.089 0.000 2.686 57 N HA -0.224 4.650 4.740 0.224 0.000 0.261 57 N C 0.380 175.883 175.510 -0.011 0.000 1.001 57 N CA 0.521 53.587 53.050 0.025 0.000 0.764 57 N CB -1.524 36.979 38.487 0.026 0.000 0.898 57 N HN 0.518 nan 8.380 nan 0.000 0.544 58 L N -0.414 120.784 121.223 -0.041 0.000 2.027 58 L HA 0.232 4.706 4.340 0.224 0.000 0.206 58 L C 1.123 177.947 176.870 -0.077 0.000 1.074 58 L CA 1.559 56.356 54.840 -0.073 0.000 0.745 58 L CB -0.188 41.808 42.059 -0.105 0.000 0.898 58 L HN 0.675 nan 8.230 nan 0.000 0.433 59 I N -3.731 116.780 120.570 -0.100 0.000 3.074 59 I HA 0.468 4.773 4.170 0.224 0.000 0.310 59 I C -0.184 175.901 176.117 -0.053 0.000 1.153 59 I CA -0.314 60.936 61.300 -0.082 0.000 0.993 59 I CB 0.627 38.546 38.000 -0.135 0.000 1.237 59 I HN 0.107 nan 8.210 nan 0.000 0.443 60 T N -0.512 114.041 114.554 -0.002 0.000 2.912 60 T HA 0.465 4.949 4.350 0.224 0.000 0.280 60 T C 0.755 175.499 174.700 0.073 0.000 0.989 60 T CA -0.181 61.936 62.100 0.028 0.000 0.995 60 T CB 1.471 70.362 68.868 0.037 0.000 1.077 60 T HN 0.691 nan 8.240 nan 0.000 0.531 61 E N 0.308 120.564 120.200 0.095 0.000 2.118 61 E HA -0.202 4.282 4.350 0.224 0.000 0.195 61 E C 2.207 178.899 176.600 0.154 0.000 0.992 61 E CA 1.388 57.878 56.400 0.150 0.000 0.804 61 E CB -0.168 29.613 29.700 0.135 0.000 0.741 61 E HN 0.671 nan 8.360 nan 0.000 0.458 62 Q N 0.555 120.420 119.800 0.109 0.000 2.226 62 Q HA -0.141 4.333 4.340 0.224 0.000 0.204 62 Q C 1.472 177.539 176.000 0.111 0.000 0.975 62 Q CA 1.082 56.941 55.803 0.094 0.000 0.866 62 Q CB 0.000 28.779 28.738 0.067 0.000 0.915 62 Q HN 0.315 nan 8.270 nan 0.000 0.440 63 Q N -1.062 118.816 119.800 0.131 0.000 2.403 63 Q HA 0.081 4.555 4.340 0.224 0.000 0.203 63 Q C -0.488 175.676 176.000 0.273 0.000 0.932 63 Q CA -0.029 55.867 55.803 0.156 0.000 0.945 63 Q CB 0.408 29.215 28.738 0.115 0.000 1.045 63 Q HN 0.190 nan 8.270 nan 0.000 0.511 64 F N 2.210 122.185 119.950 0.041 0.000 2.564 64 F HA 0.351 4.997 4.527 0.198 0.000 0.329 64 F C -2.555 173.276 175.800 0.053 0.000 1.458 64 F CA -3.108 54.896 58.000 0.005 0.000 1.117 64 F CB 0.865 39.811 39.000 -0.089 0.000 1.383 64 F HN -0.099 nan 8.300 nan 0.000 0.571 65 P HA 0.314 nan 4.420 nan 0.000 0.276 65 P C -0.405 176.796 177.300 -0.165 0.000 1.261 65 P CA -0.384 62.679 63.100 -0.062 0.000 0.800 65 P CB 0.867 32.567 31.700 0.000 0.000 1.066 66 A N 0.226 122.962 122.820 -0.141 0.000 2.555 66 A HA 0.468 4.922 4.320 0.224 0.000 0.233 66 A C 0.808 178.292 177.584 -0.167 0.000 1.060 66 A CA 1.220 53.153 52.037 -0.173 0.000 0.759 66 A CB -1.264 17.719 19.000 -0.028 0.000 0.995 66 A HN 0.920 nan 8.150 nan 0.000 0.506 67 G N -0.800 107.855 108.800 -0.242 0.000 2.341 67 G HA2 0.452 4.547 3.960 0.224 0.000 0.293 67 G HA3 0.452 4.547 3.960 0.224 0.000 0.293 67 G C -1.247 173.442 174.900 -0.350 0.000 1.298 67 G CA -0.233 44.687 45.100 -0.301 0.000 0.868 67 G HN 1.274 nan 8.290 nan 0.000 0.540 68 V N 0.657 120.316 119.914 -0.425 0.000 2.465 68 V HA 0.637 4.892 4.120 0.224 0.000 0.279 68 V C -0.666 175.148 176.094 -0.467 0.000 1.045 68 V CA -0.235 61.871 62.300 -0.325 0.000 0.938 68 V CB 0.703 32.415 31.823 -0.185 0.000 0.986 68 V HN 0.580 nan 8.190 nan 0.000 0.467 69 Y N 3.215 123.309 120.300 -0.344 0.000 2.524 69 Y HA 0.690 5.376 4.550 0.226 0.000 0.344 69 Y C 0.234 175.994 175.900 -0.233 0.000 1.012 69 Y CA -0.924 57.023 58.100 -0.255 0.000 1.068 69 Y CB 1.865 40.018 38.460 -0.511 0.000 1.249 69 Y HN 0.499 nan 8.280 nan 0.000 0.468 70 R N 1.679 122.170 120.500 -0.015 0.000 2.476 70 R HA 0.739 5.213 4.340 0.224 0.000 0.305 70 R C -2.345 173.882 176.300 -0.122 0.000 0.965 70 R CA -0.573 55.386 56.100 -0.236 0.000 0.867 70 R CB 1.200 30.980 30.300 -0.866 0.000 1.176 70 R HN 0.571 nan 8.270 nan 0.000 0.447 71 V N 4.005 123.890 119.914 -0.047 0.000 2.357 71 V HA 0.292 4.546 4.120 0.224 0.000 0.284 71 V C -0.294 175.614 176.094 -0.310 0.000 1.018 71 V CA -0.674 61.507 62.300 -0.199 0.000 0.841 71 V CB 1.403 33.109 31.823 -0.196 0.000 0.991 71 V HN 0.780 nan 8.190 nan 0.000 0.437 72 E N 4.228 124.203 120.200 -0.374 0.000 2.113 72 E HA 0.509 4.994 4.350 0.224 0.000 0.273 72 E C -1.469 174.929 176.600 -0.336 0.000 0.924 72 E CA -0.525 55.718 56.400 -0.261 0.000 0.764 72 E CB 0.822 30.405 29.700 -0.194 0.000 1.104 72 E HN 0.537 nan 8.360 nan 0.000 0.406 73 F N 2.860 122.725 119.950 -0.141 0.000 2.415 73 F HA 0.171 4.832 4.527 0.223 0.000 0.348 73 F C 0.633 176.351 175.800 -0.137 0.000 1.119 73 F CA -0.887 57.020 58.000 -0.156 0.000 1.069 73 F CB 1.089 39.960 39.000 -0.215 0.000 1.124 73 F HN 0.380 nan 8.300 nan 0.000 0.472 74 D N 2.440 122.868 120.400 0.046 0.000 2.558 74 D HA 0.023 4.797 4.640 0.224 0.000 0.221 74 D C 1.351 177.674 176.300 0.039 0.000 1.143 74 D CA 0.044 54.060 54.000 0.026 0.000 1.010 74 D CB 0.356 41.160 40.800 0.006 0.000 1.068 74 D HN 0.659 nan 8.370 nan 0.000 0.511 75 T N -0.343 114.237 114.554 0.043 0.000 2.985 75 T HA -0.111 4.373 4.350 0.224 0.000 0.266 75 T C 1.750 176.568 174.700 0.195 0.000 1.076 75 T CA 0.615 62.752 62.100 0.061 0.000 1.135 75 T CB 0.108 69.019 68.868 0.072 0.000 0.890 75 T HN 0.255 nan 8.240 nan 0.000 0.480 76 K N 1.476 121.981 120.400 0.174 0.000 2.057 76 K HA 0.096 4.550 4.320 0.224 0.000 0.206 76 K C 2.560 179.259 176.600 0.165 0.000 1.050 76 K CA 1.102 57.511 56.287 0.203 0.000 0.935 76 K CB -0.556 32.012 32.500 0.114 0.000 0.715 76 K HN 0.389 nan 8.250 nan 0.000 0.439 77 A N 0.207 123.086 122.820 0.098 0.000 1.969 77 A HA -0.166 4.288 4.320 0.224 0.000 0.218 77 A C 1.983 179.592 177.584 0.041 0.000 1.169 77 A CA 1.134 53.208 52.037 0.062 0.000 0.635 77 A CB -0.787 18.234 19.000 0.036 0.000 0.810 77 A HN 0.576 nan 8.150 nan 0.000 0.445 78 Y N -0.965 119.266 120.300 -0.115 0.000 2.128 78 Y HA -0.280 4.405 4.550 0.225 0.000 0.284 78 Y C 2.068 177.801 175.900 -0.278 0.000 1.154 78 Y CA 2.015 59.952 58.100 -0.273 0.000 1.149 78 Y CB -0.420 37.758 38.460 -0.470 0.000 0.976 78 Y HN 0.477 nan 8.280 nan 0.000 0.505 79 W N -0.548 120.790 121.300 0.064 0.000 2.409 79 W HA -0.118 4.676 4.660 0.224 0.000 0.299 79 W C 2.576 179.072 176.519 -0.039 0.000 1.203 79 W CA 1.349 58.692 57.345 -0.003 0.000 1.298 79 W CB -0.770 28.751 29.460 0.102 0.000 1.127 79 W HN -0.173 nan 8.180 nan 0.000 0.528 80 T N 0.923 115.604 114.554 0.212 0.000 2.699 80 T HA -0.237 4.247 4.350 0.224 0.000 0.268 80 T C 1.364 176.089 174.700 0.043 0.000 1.036 80 T CA 1.850 64.017 62.100 0.112 0.000 1.147 80 T CB -0.454 68.462 68.868 0.081 0.000 0.862 80 T HN 0.079 nan 8.240 nan 0.000 0.446 81 N N 0.913 119.599 118.700 -0.024 0.000 2.270 81 N HA -0.025 4.849 4.740 0.224 0.000 0.181 81 N C 2.016 177.471 175.510 -0.091 0.000 1.016 81 N CA 0.683 53.691 53.050 -0.070 0.000 0.870 81 N CB -0.275 38.141 38.487 -0.118 0.000 0.979 81 N HN 0.388 nan 8.380 nan 0.000 0.431 82 Q N -0.555 119.166 119.800 -0.133 0.000 2.230 82 Q HA 0.081 4.555 4.340 0.224 0.000 0.202 82 Q C 0.856 176.874 176.000 0.030 0.000 0.963 82 Q CA 1.090 56.835 55.803 -0.096 0.000 0.866 82 Q CB 0.119 28.779 28.738 -0.130 0.000 0.931 82 Q HN 0.508 nan 8.270 nan 0.000 0.452 83 G N 0.275 109.118 108.800 0.072 0.000 2.148 83 G HA2 -0.164 3.930 3.960 0.224 0.000 0.157 83 G HA3 -0.164 3.930 3.960 0.224 0.000 0.157 83 G C -0.067 174.896 174.900 0.105 0.000 1.012 83 G CA 0.199 45.343 45.100 0.074 0.000 0.677 83 G HN 0.185 nan 8.290 nan 0.000 0.506 84 S N 0.049 115.850 115.700 0.168 0.000 2.482 84 S HA 0.708 5.312 4.470 0.224 0.000 0.303 84 S C 0.208 174.895 174.600 0.144 0.000 1.091 84 S CA 0.404 58.690 58.200 0.143 0.000 1.057 84 S CB 1.640 64.917 63.200 0.128 0.000 1.031 84 S HN 1.000 nan 8.310 nan 0.000 0.485 85 T N 5.340 119.963 114.554 0.115 0.000 2.728 85 T HA 0.547 5.031 4.350 0.224 0.000 0.296 85 T C -2.434 172.313 174.700 0.078 0.000 0.940 85 T CA -1.647 60.522 62.100 0.114 0.000 1.013 85 T CB 0.588 69.525 68.868 0.115 0.000 0.912 85 T HN 0.371 nan 8.240 nan 0.000 0.484 86 P HA 0.289 nan 4.420 nan 0.000 0.283 86 P C 0.260 177.321 177.300 -0.398 0.000 1.278 86 P CA -0.817 62.167 63.100 -0.194 0.000 0.834 86 P CB 1.046 32.781 31.700 0.058 0.000 1.150 87 F N 0.603 120.007 119.950 -0.910 0.000 2.262 87 F HA 0.091 4.752 4.527 0.223 0.000 0.292 87 F C 0.823 176.353 175.800 -0.449 0.000 1.081 87 F CA 0.851 58.271 58.000 -0.966 0.000 1.355 87 F CB -0.609 37.558 39.000 -1.388 0.000 1.069 87 F HN 0.279 nan 8.300 nan 0.000 0.506 88 H N 0.576 119.520 119.070 -0.210 0.000 2.511 88 H HA 0.187 4.878 4.556 0.225 0.000 0.346 88 H C 1.218 176.487 175.328 -0.098 0.000 1.128 88 H CA -0.134 55.822 56.048 -0.154 0.000 1.342 88 H CB 0.793 30.661 29.762 0.177 0.000 1.470 88 H HN 0.054 nan 8.280 nan 0.000 0.546 89 E N 1.185 121.392 120.200 0.012 0.000 2.107 89 E HA -0.010 4.475 4.350 0.224 0.000 0.191 89 E C 0.296 176.929 176.600 0.055 0.000 0.982 89 E CA 0.862 57.267 56.400 0.009 0.000 0.809 89 E CB 0.302 29.986 29.700 -0.027 0.000 0.756 89 E HN 0.422 nan 8.360 nan 0.000 0.459 90 V N -4.445 115.518 119.914 0.082 0.000 3.282 90 V HA 0.753 5.007 4.120 0.224 0.000 0.295 90 V C -1.485 174.606 176.094 -0.005 0.000 1.451 90 V CA -0.959 61.364 62.300 0.039 0.000 1.062 90 V CB 1.674 33.503 31.823 0.010 0.000 1.128 90 V HN -0.069 nan 8.190 nan 0.000 0.456 91 A N 0.967 123.715 122.820 -0.121 0.000 2.291 91 A HA 0.883 5.337 4.320 0.224 0.000 0.311 91 A C -0.483 177.093 177.584 -0.012 0.000 1.224 91 A CA -0.445 51.394 52.037 -0.331 0.000 0.821 91 A CB 0.753 19.154 19.000 -0.998 0.000 1.172 91 A HN 0.945 nan 8.150 nan 0.000 0.494 92 E N 0.985 121.211 120.200 0.044 0.000 2.183 92 E HA 0.560 5.044 4.350 0.224 0.000 0.271 92 E C -1.168 175.514 176.600 0.138 0.000 0.919 92 E CA -0.638 55.804 56.400 0.069 0.000 0.781 92 E CB 2.460 32.157 29.700 -0.006 0.000 1.140 92 E HN 0.357 nan 8.360 nan 0.000 0.402 93 V N 3.507 123.531 119.914 0.183 0.000 2.444 93 V HA 0.346 4.600 4.120 0.224 0.000 0.294 93 V C -0.686 175.579 176.094 0.285 0.000 1.022 93 V CA -0.808 61.642 62.300 0.250 0.000 0.850 93 V CB 1.607 33.625 31.823 0.324 0.000 0.992 93 V HN 0.411 nan 8.190 nan 0.000 0.426 94 V N 6.431 126.509 119.914 0.274 0.000 2.495 94 V HA 0.752 5.006 4.120 0.224 0.000 0.298 94 V C -0.605 175.713 176.094 0.373 0.000 1.031 94 V CA -0.574 61.868 62.300 0.238 0.000 0.871 94 V CB 1.322 33.224 31.823 0.131 0.000 0.988 94 V HN 0.839 nan 8.190 nan 0.000 0.432 95 F N 0.939 120.978 119.950 0.148 0.000 2.665 95 F HA 0.657 5.314 4.527 0.216 0.000 0.308 95 F C -1.130 174.733 175.800 0.104 0.000 1.112 95 F CA -1.245 56.831 58.000 0.126 0.000 0.972 95 F CB 1.343 40.414 39.000 0.119 0.000 1.295 95 F HN 0.377 nan 8.300 nan 0.000 0.440 96 D N 2.244 122.734 120.400 0.149 0.000 2.317 96 D HA 0.559 5.333 4.640 0.224 0.000 0.252 96 D C -0.563 175.724 176.300 -0.022 0.000 1.174 96 D CA 0.376 54.367 54.000 -0.014 0.000 0.866 96 D CB 1.534 42.369 40.800 0.058 0.000 1.127 96 D HN 0.967 nan 8.370 nan 0.000 0.467 97 A N 4.352 126.994 122.820 -0.296 0.000 2.324 97 A HA 0.540 4.994 4.320 0.224 0.000 0.330 97 A C -0.701 176.507 177.584 -0.627 0.000 1.165 97 A CA -0.610 51.184 52.037 -0.405 0.000 0.813 97 A CB 0.935 19.534 19.000 -0.669 0.000 1.197 97 A HN 0.690 nan 8.150 nan 0.000 0.484 98 H N 2.677 121.826 119.070 0.132 0.000 2.448 98 H HA 0.219 4.904 4.556 0.216 0.000 0.237 98 H C -2.319 173.101 175.328 0.154 0.000 1.391 98 H CA -1.285 54.819 56.048 0.093 0.000 1.477 98 H CB 0.818 30.646 29.762 0.110 0.000 1.520 98 H HN 0.470 nan 8.280 nan 0.000 0.502 99 P HA -0.081 nan 4.420 nan 0.000 0.236 99 P C 0.785 178.158 177.300 0.121 0.000 1.177 99 P CA 0.382 63.605 63.100 0.205 0.000 0.773 99 P CB 0.447 32.227 31.700 0.134 0.000 0.878 100 E N 1.482 121.733 120.200 0.085 0.000 2.465 100 E HA 0.092 4.576 4.350 0.224 0.000 0.260 100 E C 0.712 177.316 176.600 0.007 0.000 0.980 100 E CA 0.809 57.233 56.400 0.041 0.000 0.927 100 E CB -0.505 29.214 29.700 0.031 0.000 0.934 100 E HN 0.243 nan 8.360 nan 0.000 0.459 101 G N 3.900 112.656 108.800 -0.073 0.000 2.142 101 G HA2 -0.271 3.823 3.960 0.224 0.000 0.225 101 G HA3 -0.271 3.823 3.960 0.224 0.000 0.225 101 G C 0.018 174.849 174.900 -0.115 0.000 1.015 101 G CA 0.115 45.122 45.100 -0.155 0.000 0.716 101 G HN 0.846 nan 8.290 nan 0.000 0.508 102 H N -2.459 116.572 119.070 -0.065 0.000 2.826 102 H HA -0.135 4.443 4.556 0.037 0.000 0.306 102 H C 1.323 176.411 175.328 -0.399 0.000 1.235 102 H CA 1.518 57.431 56.048 -0.225 0.000 1.150 102 H CB -1.674 28.082 29.762 -0.009 0.000 1.409 102 H HN 1.575 nan 8.280 nan 0.000 0.420 103 G N 0.804 109.532 108.800 -0.120 0.000 2.351 103 G HA2 0.387 4.481 3.960 0.224 0.000 0.287 103 G HA3 0.387 4.481 3.960 0.224 0.000 0.287 103 G C -0.290 174.479 174.900 -0.219 0.000 1.159 103 G CA -0.462 44.561 45.100 -0.128 0.000 0.929 103 G HN 0.378 nan 8.290 nan 0.000 0.435 104 H N 0.924 119.962 119.070 -0.053 0.000 2.479 104 H HA 0.490 5.193 4.556 0.245 0.000 0.335 104 H C -1.166 174.027 175.328 -0.225 0.000 1.142 104 H CA -0.297 55.754 56.048 0.005 0.000 1.234 104 H CB 1.477 31.241 29.762 0.003 0.000 1.503 104 H HN 0.525 nan 8.280 nan 0.000 0.510 105 Y N 0.613 121.012 120.300 0.166 0.000 2.350 105 Y HA 0.377 5.052 4.550 0.208 0.000 0.338 105 Y C -0.186 175.707 175.900 -0.011 0.000 0.961 105 Y CA -0.707 57.425 58.100 0.053 0.000 1.100 105 Y CB 1.891 40.390 38.460 0.064 0.000 1.179 105 Y HN 0.571 nan 8.280 nan 0.000 0.454 106 T N 5.401 119.993 114.554 0.062 0.000 2.786 106 T HA 0.517 5.001 4.350 0.224 0.000 0.283 106 T C -0.542 174.153 174.700 -0.008 0.000 0.992 106 T CA -0.688 61.425 62.100 0.022 0.000 0.954 106 T CB 0.402 69.271 68.868 0.002 0.000 0.934 106 T HN 0.370 nan 8.240 nan 0.000 0.440 107 L N 3.013 124.235 121.223 -0.001 0.000 2.255 107 L HA 0.700 5.174 4.340 0.224 0.000 0.289 107 L C 0.520 177.381 176.870 -0.016 0.000 1.046 107 L CA -0.924 53.913 54.840 -0.005 0.000 0.816 107 L CB 0.810 42.915 42.059 0.077 0.000 1.197 107 L HN 0.649 nan 8.230 nan 0.000 0.427 108 A N 5.436 128.227 122.820 -0.048 0.000 2.303 108 A HA 0.818 5.272 4.320 0.224 0.000 0.317 108 A C -0.665 176.841 177.584 -0.130 0.000 1.149 108 A CA -0.448 51.543 52.037 -0.076 0.000 0.822 108 A CB 1.253 20.224 19.000 -0.049 0.000 1.131 108 A HN 0.718 nan 8.150 nan 0.000 0.493 109 L N 2.658 123.770 121.223 -0.186 0.000 2.528 109 L HA 0.429 4.903 4.340 0.224 0.000 0.267 109 L C -1.819 174.946 176.870 -0.175 0.000 0.961 109 L CA -0.694 53.988 54.840 -0.264 0.000 0.866 109 L CB 1.840 43.537 42.059 -0.604 0.000 1.248 109 L HN 0.741 nan 8.230 nan 0.000 0.404 110 L N 5.683 126.864 121.223 -0.069 0.000 2.305 110 L HA 0.583 5.057 4.340 0.224 0.000 0.284 110 L C -1.256 175.659 176.870 0.074 0.000 1.013 110 L CA -0.039 54.797 54.840 -0.007 0.000 0.819 110 L CB 1.436 43.508 42.059 0.022 0.000 1.227 110 L HN 0.444 nan 8.230 nan 0.000 0.417 111 L N 4.509 125.799 121.223 0.112 0.000 2.307 111 L HA 0.674 5.148 4.340 0.224 0.000 0.284 111 L C -0.096 177.081 176.870 0.512 0.000 1.023 111 L CA -0.351 54.676 54.840 0.312 0.000 0.810 111 L CB 1.690 43.901 42.059 0.252 0.000 1.231 111 L HN 0.635 nan 8.230 nan 0.000 0.423 112 S N 2.044 118.002 115.700 0.430 0.000 2.599 112 S HA 0.438 5.042 4.470 0.224 0.000 0.287 112 S C -2.054 172.381 174.600 -0.276 0.000 1.105 112 S CA -1.041 57.248 58.200 0.147 0.000 0.899 112 S CB 2.352 65.597 63.200 0.075 0.000 1.100 112 S HN 0.352 nan 8.310 nan 0.000 0.482 113 P HA -0.020 nan 4.420 nan 0.000 0.216 113 P C 0.248 177.411 177.300 -0.228 0.000 1.150 113 P CA 1.443 63.971 63.100 -0.953 0.000 0.843 113 P CB 0.076 31.441 31.700 -0.558 0.000 0.787 114 F N -2.057 117.807 119.950 -0.144 0.000 2.698 114 F HA 0.334 4.995 4.527 0.224 0.000 0.304 114 F C 0.717 176.553 175.800 0.060 0.000 1.108 114 F CA -0.154 57.833 58.000 -0.021 0.000 1.263 114 F CB 0.730 39.642 39.000 -0.147 0.000 1.013 114 F HN -0.226 nan 8.300 nan 0.000 0.532 115 S N -0.068 115.792 115.700 0.266 0.000 2.537 115 S HA 0.577 5.181 4.470 0.224 0.000 0.271 115 S C -1.633 173.098 174.600 0.218 0.000 1.148 115 S CA -0.460 57.864 58.200 0.207 0.000 0.868 115 S CB 0.897 64.150 63.200 0.088 0.000 1.115 115 S HN 0.187 nan 8.310 nan 0.000 0.461 116 Y N -0.268 120.056 120.300 0.040 0.000 2.553 116 Y HA 0.808 5.493 4.550 0.224 0.000 0.347 116 Y C -0.499 175.382 175.900 -0.031 0.000 1.019 116 Y CA -0.953 57.131 58.100 -0.027 0.000 1.032 116 Y CB 1.269 39.654 38.460 -0.124 0.000 1.284 116 Y HN 0.405 nan 8.280 nan 0.000 0.466 117 T N 2.241 116.876 114.554 0.135 0.000 2.797 117 T HA 0.504 4.989 4.350 0.224 0.000 0.279 117 T C -0.804 173.951 174.700 0.091 0.000 0.991 117 T CA -0.548 61.594 62.100 0.069 0.000 0.979 117 T CB 1.353 70.240 68.868 0.033 0.000 0.943 117 T HN 0.812 nan 8.240 nan 0.000 0.444 118 T N 2.195 116.802 114.554 0.089 0.000 2.886 118 T HA 0.739 5.223 4.350 0.224 0.000 0.292 118 T C -0.560 174.155 174.700 0.025 0.000 1.012 118 T CA -0.521 61.603 62.100 0.040 0.000 0.982 118 T CB 1.269 70.172 68.868 0.057 0.000 1.018 118 T HN 0.800 nan 8.240 nan 0.000 0.451 119 T N 1.034 115.587 114.554 -0.003 0.000 2.906 119 T HA 0.862 5.346 4.350 0.224 0.000 0.295 119 T C -0.784 173.907 174.700 -0.015 0.000 1.075 119 T CA -0.741 61.359 62.100 -0.001 0.000 1.005 119 T CB 1.650 70.516 68.868 -0.003 0.000 1.136 119 T HN 0.882 nan 8.240 nan 0.000 0.498 120 A N 1.320 124.133 122.820 -0.012 0.000 2.355 120 A HA 0.800 5.254 4.320 0.224 0.000 0.324 120 A C -0.813 176.760 177.584 -0.019 0.000 1.117 120 A CA -0.816 51.203 52.037 -0.028 0.000 0.785 120 A CB 1.723 20.697 19.000 -0.043 0.000 1.254 120 A HN 0.955 nan 8.150 nan 0.000 0.453 121 V N 2.376 122.274 119.914 -0.027 0.000 2.378 121 V HA 0.456 4.710 4.120 0.224 0.000 0.288 121 V C -0.609 175.444 176.094 -0.068 0.000 1.016 121 V CA -0.429 61.851 62.300 -0.034 0.000 0.840 121 V CB 1.371 33.178 31.823 -0.027 0.000 0.994 121 V HN 0.648 nan 8.190 nan 0.000 0.431 122 V N 4.367 124.224 119.914 -0.096 0.000 2.448 122 V HA 0.512 4.766 4.120 0.224 0.000 0.295 122 V C 0.485 176.497 176.094 -0.136 0.000 1.025 122 V CA -0.440 61.728 62.300 -0.219 0.000 0.859 122 V CB 2.034 33.711 31.823 -0.243 0.000 0.988 122 V HN 0.978 nan 8.190 nan 0.000 0.431 123 S N 3.965 119.595 115.700 -0.118 0.000 2.624 123 S HA 0.659 5.263 4.470 0.224 0.000 0.263 123 S C 0.067 174.665 174.600 -0.004 0.000 1.287 123 S CA -0.297 57.899 58.200 -0.007 0.000 0.990 123 S CB 1.677 64.953 63.200 0.126 0.000 0.950 123 S HN 0.685 nan 8.310 nan 0.000 0.561 124 S N 0.000 115.720 115.700 0.033 0.000 2.498 124 S HA 0.000 4.604 4.470 0.224 0.000 0.327 124 S CA 0.000 58.219 58.200 0.032 0.000 1.107 124 S CB 0.000 63.210 63.200 0.017 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517