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 1sn2_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKILDA VKGTPAGSVA LKVSQKTADG GWTQIATGVT DATGEIHNLI DATA SEQUENCE TEQQFPAGVY RVEFDTKAYW TNQGSTPFHE VAEVVFDAHP EGHRHYTLAL DATA SEQUENCE LLSPFSYTTT AVVSSV 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.639 174.990 -0.584 0.000 1.270 10 C CA 0.000 58.882 59.018 -0.226 0.000 1.963 10 C CB 0.000 27.662 27.740 -0.130 0.000 2.134 11 P HA 0.102 nan 4.420 nan 0.000 0.227 11 P C 0.001 176.960 177.300 -0.568 0.000 1.161 11 P CA 0.560 63.162 63.100 -0.830 0.000 0.788 11 P CB 0.518 31.927 31.700 -0.486 0.000 0.822 12 L N 0.108 121.001 121.223 -0.549 0.000 2.406 12 L HA 0.495 4.836 4.340 0.000 0.000 0.270 12 L C -0.791 175.953 176.870 -0.211 0.000 0.982 12 L CA -0.775 53.804 54.840 -0.435 0.000 0.843 12 L CB 1.357 43.004 42.059 -0.686 0.000 1.225 12 L HN -0.233 nan 8.230 nan 0.000 0.412 13 M N 4.637 124.181 119.600 -0.094 0.000 2.664 13 M HA 0.792 5.273 4.480 0.000 0.000 0.314 13 M C -0.682 175.620 176.300 0.004 0.000 1.200 13 M CA -0.989 54.293 55.300 -0.030 0.000 0.916 13 M CB 2.407 35.006 32.600 -0.001 0.000 1.717 13 M HN 0.405 nan 8.290 nan 0.000 0.470 14 V N -0.413 119.519 119.914 0.030 0.000 3.001 14 V HA 0.903 5.023 4.120 0.000 0.000 0.314 14 V C -1.336 174.771 176.094 0.021 0.000 1.099 14 V CA -0.741 61.594 62.300 0.058 0.000 0.989 14 V CB 2.088 34.006 31.823 0.159 0.000 1.040 14 V HN 0.833 nan 8.190 nan 0.000 0.434 15 K N 3.266 123.658 120.400 -0.014 0.000 2.668 15 K HA 0.652 4.973 4.320 0.000 0.000 0.246 15 K C -1.540 175.000 176.600 -0.099 0.000 0.976 15 K CA -0.374 55.888 56.287 -0.042 0.000 0.902 15 K CB 0.991 33.474 32.500 -0.029 0.000 1.172 15 K HN 0.862 nan 8.250 nan 0.000 0.452 16 I N 5.841 126.334 120.570 -0.127 0.000 2.354 16 I HA 0.436 4.606 4.170 0.000 0.000 0.292 16 I C -0.428 175.585 176.117 -0.173 0.000 0.989 16 I CA -1.029 60.146 61.300 -0.208 0.000 1.188 16 I CB 1.183 39.012 38.000 -0.286 0.000 1.342 16 I HN 0.349 nan 8.210 nan 0.000 0.457 17 L N 4.704 125.837 121.223 -0.149 0.000 2.342 17 L HA 0.502 4.842 4.340 0.000 0.000 0.271 17 L C -0.526 176.303 176.870 -0.069 0.000 1.008 17 L CA -0.755 54.033 54.840 -0.087 0.000 0.818 17 L CB 2.113 44.151 42.059 -0.035 0.000 1.296 17 L HN 0.526 nan 8.230 nan 0.000 0.427 18 D N 1.295 121.689 120.400 -0.010 0.000 2.329 18 D HA 0.347 4.987 4.640 0.000 0.000 0.232 18 D C 0.356 176.757 176.300 0.168 0.000 1.088 18 D CA -0.320 53.741 54.000 0.102 0.000 0.835 18 D CB 2.233 43.108 40.800 0.125 0.000 1.078 18 D HN 0.618 nan 8.370 nan 0.000 0.495 19 A N 3.361 126.321 122.820 0.234 0.000 2.208 19 A HA 0.063 4.383 4.320 0.000 0.000 0.209 19 A C 1.811 179.501 177.584 0.176 0.000 1.161 19 A CA 0.309 52.450 52.037 0.172 0.000 0.782 19 A CB 0.192 19.285 19.000 0.155 0.000 0.816 19 A HN 0.481 nan 8.150 nan 0.000 0.477 20 V N -0.325 119.744 119.914 0.259 0.000 2.426 20 V HA -0.086 4.035 4.120 0.000 0.000 0.242 20 V C 2.223 178.413 176.094 0.160 0.000 1.036 20 V CA 1.828 64.254 62.300 0.210 0.000 1.044 20 V CB -0.337 31.665 31.823 0.297 0.000 0.688 20 V HN 0.467 nan 8.190 nan 0.000 0.462 21 K N -0.142 120.363 120.400 0.175 0.000 2.314 21 K HA 0.224 4.544 4.320 0.000 0.000 0.198 21 K C 1.309 177.959 176.600 0.084 0.000 1.045 21 K CA 0.734 57.091 56.287 0.118 0.000 0.988 21 K CB 0.278 32.848 32.500 0.118 0.000 0.783 21 K HN 0.531 nan 8.250 nan 0.000 0.484 22 G N 2.729 111.580 108.800 0.085 0.000 2.212 22 G HA2 -0.245 3.716 3.960 0.000 0.000 0.255 22 G HA3 -0.245 3.716 3.960 0.000 0.000 0.255 22 G C 0.051 174.977 174.900 0.043 0.000 1.062 22 G CA 0.654 45.789 45.100 0.057 0.000 0.815 22 G HN 0.412 nan 8.290 nan 0.000 0.497 23 T N -3.292 111.290 114.554 0.046 0.000 2.865 23 T HA 0.796 5.146 4.350 0.000 0.000 0.294 23 T C -3.131 171.574 174.700 0.009 0.000 1.119 23 T CA -1.800 60.316 62.100 0.027 0.000 1.007 23 T CB 3.148 72.035 68.868 0.032 0.000 1.225 23 T HN -0.008 nan 8.240 nan 0.000 0.515 24 P HA 0.422 nan 4.420 nan 0.000 0.270 24 P C -0.993 176.270 177.300 -0.062 0.000 1.223 24 P CA -0.432 62.640 63.100 -0.046 0.000 0.785 24 P CB 0.184 31.859 31.700 -0.043 0.000 0.923 25 A N 2.243 124.970 122.820 -0.156 0.000 2.366 25 A HA 0.577 4.897 4.320 0.000 0.000 0.322 25 A C 0.682 178.157 177.584 -0.181 0.000 1.397 25 A CA -0.235 51.638 52.037 -0.273 0.000 0.984 25 A CB -0.597 17.955 19.000 -0.746 0.000 1.149 25 A HN 0.578 nan 8.150 nan 0.000 0.540 26 G N 0.371 109.162 108.800 -0.014 0.000 2.476 26 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 26 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 26 G C 0.507 175.431 174.900 0.041 0.000 1.177 26 G CA 0.265 45.362 45.100 -0.005 0.000 0.870 26 G HN 1.427 nan 8.290 nan 0.000 0.528 27 S N -1.776 113.925 115.700 0.003 0.000 3.635 27 S HA -0.188 4.282 4.470 0.000 0.000 0.328 27 S C 0.349 174.966 174.600 0.029 0.000 1.135 27 S CA 0.534 58.743 58.200 0.016 0.000 0.942 27 S CB -1.617 61.600 63.200 0.028 0.000 0.930 27 S HN 0.794 nan 8.310 nan 0.000 0.512 28 V N 1.418 121.318 119.914 -0.022 0.000 2.432 28 V HA 0.636 4.757 4.120 0.000 0.000 0.271 28 V C 0.742 176.827 176.094 -0.015 0.000 1.046 28 V CA -0.046 62.232 62.300 -0.036 0.000 0.945 28 V CB 1.134 32.870 31.823 -0.145 0.000 0.992 28 V HN 0.631 nan 8.190 nan 0.000 0.471 29 A N 6.650 129.464 122.820 -0.009 0.000 2.363 29 A HA 0.798 5.118 4.320 0.000 0.000 0.270 29 A C -0.513 177.029 177.584 -0.071 0.000 1.121 29 A CA -0.243 51.773 52.037 -0.036 0.000 0.800 29 A CB 0.333 19.316 19.000 -0.029 0.000 1.052 29 A HN 1.043 nan 8.150 nan 0.000 0.493 30 L N -0.513 120.629 121.223 -0.136 0.000 2.415 30 L HA 0.897 5.237 4.340 0.000 0.000 0.256 30 L C -0.643 176.089 176.870 -0.230 0.000 1.010 30 L CA -0.874 53.800 54.840 -0.276 0.000 0.826 30 L CB 1.863 43.614 42.059 -0.514 0.000 1.405 30 L HN 0.638 nan 8.230 nan 0.000 0.410 31 K N 0.827 121.065 120.400 -0.270 0.000 2.468 31 K HA 0.822 5.143 4.320 0.000 0.000 0.252 31 K C -1.876 174.606 176.600 -0.197 0.000 0.932 31 K CA -0.706 55.469 56.287 -0.186 0.000 0.794 31 K CB 2.399 34.812 32.500 -0.146 0.000 1.241 31 K HN 0.626 nan 8.250 nan 0.000 0.428 32 V N 2.698 122.544 119.914 -0.114 0.000 2.398 32 V HA 0.469 4.589 4.120 0.000 0.000 0.286 32 V C -0.571 175.539 176.094 0.027 0.000 1.026 32 V CA -0.601 61.675 62.300 -0.040 0.000 0.868 32 V CB 1.510 33.338 31.823 0.008 0.000 0.982 32 V HN 0.816 nan 8.190 nan 0.000 0.443 33 S N 3.333 119.066 115.700 0.055 0.000 2.568 33 S HA 0.593 5.063 4.470 0.000 0.000 0.293 33 S C -0.866 173.872 174.600 0.228 0.000 1.089 33 S CA -0.665 57.607 58.200 0.121 0.000 0.945 33 S CB 2.113 65.338 63.200 0.042 0.000 1.077 33 S HN 0.792 nan 8.310 nan 0.000 0.485 34 Q N 1.378 121.273 119.800 0.157 0.000 2.312 34 Q HA 0.414 4.754 4.340 0.000 0.000 0.263 34 Q C -1.010 174.934 176.000 -0.095 0.000 0.995 34 Q CA -0.716 54.979 55.803 -0.180 0.000 0.853 34 Q CB 1.199 29.715 28.738 -0.370 0.000 1.300 34 Q HN 0.547 nan 8.270 nan 0.000 0.448 35 K N 1.863 122.034 120.400 -0.383 0.000 2.412 35 K HA 0.109 4.429 4.320 0.000 0.000 0.281 35 K C -0.280 176.019 176.600 -0.503 0.000 1.027 35 K CA 0.092 55.906 56.287 -0.788 0.000 0.989 35 K CB 0.614 32.568 32.500 -0.910 0.000 0.935 35 K HN 0.724 nan 8.250 nan 0.000 0.475 36 T N 0.557 114.835 114.554 -0.460 0.000 2.862 36 T HA 0.353 4.704 4.350 0.000 0.000 0.276 36 T C 1.295 175.835 174.700 -0.268 0.000 0.974 36 T CA -0.343 61.584 62.100 -0.289 0.000 0.966 36 T CB 1.524 70.267 68.868 -0.208 0.000 1.072 36 T HN 0.534 nan 8.240 nan 0.000 0.538 37 A N 0.727 123.435 122.820 -0.187 0.000 2.076 37 A HA -0.059 4.262 4.320 0.000 0.000 0.220 37 A C 1.798 179.294 177.584 -0.148 0.000 1.160 37 A CA 1.676 53.621 52.037 -0.153 0.000 0.653 37 A CB -0.901 18.033 19.000 -0.110 0.000 0.801 37 A HN 0.957 nan 8.150 nan 0.000 0.455 38 D N -2.495 117.812 120.400 -0.155 0.000 2.340 38 D HA 0.282 4.923 4.640 0.000 0.000 0.217 38 D C 1.045 177.241 176.300 -0.172 0.000 1.081 38 D CA 0.756 54.675 54.000 -0.135 0.000 0.842 38 D CB -0.476 40.262 40.800 -0.103 0.000 0.934 38 D HN 0.742 nan 8.370 nan 0.000 0.511 39 G N -0.516 108.130 108.800 -0.257 0.000 2.157 39 G HA2 -0.161 3.799 3.960 0.000 0.000 0.248 39 G HA3 -0.161 3.799 3.960 0.000 0.000 0.248 39 G C 0.638 175.264 174.900 -0.457 0.000 0.979 39 G CA 0.053 44.951 45.100 -0.337 0.000 0.650 39 G HN 0.776 nan 8.290 nan 0.000 0.529 40 G N -1.326 107.231 108.800 -0.405 0.000 2.510 40 G HA2 0.554 4.514 3.960 0.000 0.000 0.280 40 G HA3 0.554 4.514 3.960 0.000 0.000 0.280 40 G C -0.472 174.048 174.900 -0.633 0.000 1.386 40 G CA -0.683 44.200 45.100 -0.360 0.000 1.047 40 G HN 0.423 nan 8.290 nan 0.000 0.527 41 W N -1.981 119.281 121.300 -0.064 0.000 2.915 41 W HA 0.561 5.221 4.660 0.000 0.000 0.337 41 W C -0.207 176.273 176.519 -0.065 0.000 1.102 41 W CA -0.638 56.661 57.345 -0.077 0.000 1.224 41 W CB 2.471 31.893 29.460 -0.063 0.000 1.416 41 W HN 0.547 nan 8.180 nan 0.000 0.503 42 T N 2.284 116.944 114.554 0.176 0.000 2.824 42 T HA 0.256 4.606 4.350 0.000 0.000 0.282 42 T C -0.832 173.928 174.700 0.100 0.000 0.993 42 T CA -0.542 61.614 62.100 0.093 0.000 0.967 42 T CB 1.185 70.069 68.868 0.027 0.000 0.960 42 T HN 0.482 nan 8.240 nan 0.000 0.441 43 Q N 4.396 124.237 119.800 0.068 0.000 2.296 43 Q HA 0.356 4.696 4.340 0.000 0.000 0.262 43 Q C 0.909 176.939 176.000 0.049 0.000 0.981 43 Q CA -0.192 55.640 55.803 0.047 0.000 0.905 43 Q CB 0.498 29.247 28.738 0.019 0.000 1.186 43 Q HN 0.855 nan 8.270 nan 0.000 0.399 44 I N 0.416 121.025 120.570 0.064 0.000 4.187 44 I HA 0.617 4.788 4.170 0.000 0.000 0.326 44 I C 0.084 176.226 176.117 0.041 0.000 1.302 44 I CA -0.295 61.049 61.300 0.072 0.000 1.196 44 I CB 0.830 38.912 38.000 0.136 0.000 1.095 44 I HN 0.435 nan 8.210 nan 0.000 0.411 45 A N 1.072 123.902 122.820 0.017 0.000 2.599 45 A HA 0.691 5.011 4.320 0.000 0.000 0.294 45 A C -0.415 177.144 177.584 -0.041 0.000 1.055 45 A CA 0.086 52.116 52.037 -0.013 0.000 0.683 45 A CB 0.949 19.936 19.000 -0.021 0.000 1.278 45 A HN 0.316 nan 8.150 nan 0.000 0.412 46 T N -1.345 113.181 114.554 -0.047 0.000 2.883 46 T HA 0.975 5.326 4.350 0.000 0.000 0.296 46 T C 0.006 174.667 174.700 -0.064 0.000 1.117 46 T CA -0.141 61.919 62.100 -0.066 0.000 1.006 46 T CB 1.750 70.585 68.868 -0.055 0.000 1.191 46 T HN 2.478 nan 8.240 nan 0.000 0.508 47 G N -0.439 108.316 108.800 -0.075 0.000 2.441 47 G HA2 0.561 4.522 3.960 0.000 0.000 0.294 47 G HA3 0.561 4.522 3.960 0.000 0.000 0.294 47 G C -2.073 172.788 174.900 -0.064 0.000 1.393 47 G CA -0.508 44.554 45.100 -0.064 0.000 0.796 47 G HN 1.095 nan 8.290 nan 0.000 0.494 48 V N 0.615 120.497 119.914 -0.054 0.000 2.760 48 V HA 0.633 4.754 4.120 0.000 0.000 0.309 48 V C 0.536 176.598 176.094 -0.052 0.000 1.077 48 V CA -0.384 61.888 62.300 -0.047 0.000 0.910 48 V CB 1.747 33.549 31.823 -0.036 0.000 1.008 48 V HN 1.285 nan 8.190 nan 0.000 0.424 49 T N 0.363 114.887 114.554 -0.050 0.000 2.926 49 T HA 0.334 4.684 4.350 0.000 0.000 0.307 49 T C -0.054 174.601 174.700 -0.074 0.000 1.059 49 T CA -0.557 61.504 62.100 -0.065 0.000 1.122 49 T CB 0.720 69.547 68.868 -0.068 0.000 0.972 49 T HN 0.837 nan 8.240 nan 0.000 0.545 50 D N 1.606 121.944 120.400 -0.103 0.000 2.440 50 D HA 0.394 5.034 4.640 0.000 0.000 0.269 50 D C 1.488 177.742 176.300 -0.076 0.000 1.249 50 D CA -0.398 53.541 54.000 -0.101 0.000 1.055 50 D CB -0.085 40.622 40.800 -0.155 0.000 1.104 50 D HN 0.580 nan 8.370 nan 0.000 0.561 51 A N -1.061 121.722 122.820 -0.062 0.000 2.172 51 A HA -0.040 4.280 4.320 0.000 0.000 0.216 51 A C 1.808 179.367 177.584 -0.042 0.000 1.154 51 A CA 1.784 53.797 52.037 -0.040 0.000 0.701 51 A CB -1.195 17.788 19.000 -0.028 0.000 0.789 51 A HN 0.699 nan 8.150 nan 0.000 0.465 52 T N -4.866 109.653 114.554 -0.059 0.000 3.086 52 T HA 0.406 4.756 4.350 0.000 0.000 0.250 52 T C 1.235 175.902 174.700 -0.055 0.000 1.074 52 T CA 0.993 63.065 62.100 -0.046 0.000 0.988 52 T CB -0.064 68.783 68.868 -0.035 0.000 0.988 52 T HN 1.629 nan 8.240 nan 0.000 0.530 53 G N 0.954 109.710 108.800 -0.073 0.000 2.147 53 G HA2 -0.192 3.769 3.960 0.000 0.000 0.244 53 G HA3 -0.192 3.769 3.960 0.000 0.000 0.244 53 G C -0.368 174.491 174.900 -0.068 0.000 1.005 53 G CA 0.159 45.207 45.100 -0.086 0.000 0.713 53 G HN 0.684 nan 8.290 nan 0.000 0.515 54 E N -1.106 119.048 120.200 -0.076 0.000 2.339 54 E HA 0.774 5.124 4.350 0.000 0.000 0.262 54 E C -0.367 176.173 176.600 -0.102 0.000 0.934 54 E CA -1.124 55.240 56.400 -0.059 0.000 0.802 54 E CB 2.048 31.730 29.700 -0.031 0.000 1.275 54 E HN 0.200 nan 8.360 nan 0.000 0.427 55 I N 1.539 122.082 120.570 -0.045 0.000 2.468 55 I HA 0.233 4.403 4.170 0.000 0.000 0.285 55 I C -0.637 175.516 176.117 0.060 0.000 1.039 55 I CA -0.489 60.779 61.300 -0.053 0.000 1.074 55 I CB 1.314 39.291 38.000 -0.039 0.000 1.228 55 I HN 0.396 nan 8.210 nan 0.000 0.436 56 H N 5.210 124.258 119.070 -0.037 0.000 2.525 56 H HA 0.240 4.796 4.556 0.000 0.000 0.339 56 H C 0.015 175.316 175.328 -0.046 0.000 1.109 56 H CA -0.507 55.518 56.048 -0.038 0.000 1.352 56 H CB 0.639 30.384 29.762 -0.028 0.000 1.461 56 H HN 0.568 nan 8.280 nan 0.000 0.533 57 N N 1.288 120.024 118.700 0.060 0.000 2.738 57 N HA -0.221 4.519 4.740 0.000 0.000 0.249 57 N C 0.547 176.044 175.510 -0.021 0.000 1.047 57 N CA -0.136 52.914 53.050 -0.001 0.000 0.707 57 N CB -0.485 38.009 38.487 0.012 0.000 0.937 57 N HN 0.391 nan 8.380 nan 0.000 0.545 58 L N 0.321 121.516 121.223 -0.046 0.000 2.027 58 L HA 0.200 4.540 4.340 0.000 0.000 0.206 58 L C 0.934 177.762 176.870 -0.071 0.000 1.074 58 L CA 1.755 56.556 54.840 -0.064 0.000 0.745 58 L CB 0.040 42.042 42.059 -0.094 0.000 0.898 58 L HN 0.470 nan 8.230 nan 0.000 0.433 59 I N -5.528 114.981 120.570 -0.102 0.000 3.102 59 I HA 0.467 4.637 4.170 0.000 0.000 0.310 59 I C -0.375 175.691 176.117 -0.085 0.000 1.246 59 I CA -0.568 60.685 61.300 -0.079 0.000 0.979 59 I CB 1.699 39.645 38.000 -0.090 0.000 1.267 59 I HN -0.035 nan 8.210 nan 0.000 0.451 60 T N -1.759 112.777 114.554 -0.031 0.000 2.927 60 T HA 0.407 4.757 4.350 0.000 0.000 0.281 60 T C 0.618 175.327 174.700 0.016 0.000 0.998 60 T CA -0.406 61.684 62.100 -0.017 0.000 1.019 60 T CB 1.898 70.773 68.868 0.011 0.000 1.061 60 T HN 0.782 nan 8.240 nan 0.000 0.518 61 E N -0.122 120.095 120.200 0.029 0.000 2.110 61 E HA -0.217 4.133 4.350 0.000 0.000 0.193 61 E C 2.148 178.827 176.600 0.131 0.000 0.988 61 E CA 1.122 57.579 56.400 0.096 0.000 0.804 61 E CB -0.056 29.709 29.700 0.107 0.000 0.745 61 E HN 0.792 nan 8.360 nan 0.000 0.458 62 Q N 0.701 120.557 119.800 0.093 0.000 2.124 62 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 62 Q C 1.555 177.618 176.000 0.105 0.000 0.977 62 Q CA 1.286 57.142 55.803 0.087 0.000 0.850 62 Q CB 0.153 28.928 28.738 0.061 0.000 0.901 62 Q HN 0.299 nan 8.270 nan 0.000 0.429 63 Q N -1.087 118.783 119.800 0.118 0.000 2.415 63 Q HA 0.001 4.341 4.340 0.000 0.000 0.206 63 Q C -0.492 175.665 176.000 0.261 0.000 0.946 63 Q CA -0.029 55.863 55.803 0.148 0.000 0.951 63 Q CB 0.391 29.198 28.738 0.115 0.000 1.026 63 Q HN 0.182 nan 8.270 nan 0.000 0.510 64 F N 2.336 122.310 119.950 0.040 0.000 2.542 64 F HA 0.337 4.864 4.527 0.000 0.000 0.323 64 F C -2.456 173.392 175.800 0.079 0.000 1.411 64 F CA -2.931 55.074 58.000 0.008 0.000 1.124 64 F CB 0.920 39.848 39.000 -0.119 0.000 1.331 64 F HN -0.092 nan 8.300 nan 0.000 0.560 65 P HA 0.285 nan 4.420 nan 0.000 0.276 65 P C -0.460 176.770 177.300 -0.117 0.000 1.261 65 P CA -0.368 62.718 63.100 -0.024 0.000 0.800 65 P CB 0.999 32.710 31.700 0.018 0.000 1.066 66 A N 0.358 123.136 122.820 -0.070 0.000 2.561 66 A HA 0.473 4.794 4.320 0.000 0.000 0.234 66 A C 0.801 178.339 177.584 -0.077 0.000 1.055 66 A CA 1.173 53.176 52.037 -0.057 0.000 0.756 66 A CB -1.245 17.789 19.000 0.057 0.000 0.986 66 A HN 0.919 nan 8.150 nan 0.000 0.505 67 G N -0.452 108.277 108.800 -0.118 0.000 2.337 67 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 67 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 67 G C -1.247 173.461 174.900 -0.320 0.000 1.335 67 G CA -0.255 44.708 45.100 -0.229 0.000 0.875 67 G HN 1.191 nan 8.290 nan 0.000 0.579 68 V N 0.689 120.360 119.914 -0.404 0.000 2.498 68 V HA 0.604 4.724 4.120 0.000 0.000 0.279 68 V C -0.652 175.130 176.094 -0.520 0.000 1.048 68 V CA -0.106 61.982 62.300 -0.353 0.000 0.967 68 V CB 0.593 32.285 31.823 -0.218 0.000 0.988 68 V HN 0.566 nan 8.190 nan 0.000 0.473 69 Y N 3.407 123.469 120.300 -0.396 0.000 2.524 69 Y HA 0.685 5.236 4.550 0.000 0.000 0.344 69 Y C 0.213 176.019 175.900 -0.155 0.000 1.012 69 Y CA -0.931 57.005 58.100 -0.273 0.000 1.068 69 Y CB 1.828 39.976 38.460 -0.519 0.000 1.249 69 Y HN 0.480 nan 8.280 nan 0.000 0.468 70 R N 1.683 122.230 120.500 0.078 0.000 2.476 70 R HA 0.753 5.093 4.340 0.000 0.000 0.305 70 R C -2.299 173.963 176.300 -0.065 0.000 0.965 70 R CA -0.596 55.434 56.100 -0.116 0.000 0.867 70 R CB 1.300 31.171 30.300 -0.715 0.000 1.176 70 R HN 0.581 nan 8.270 nan 0.000 0.447 71 V N 4.193 124.109 119.914 0.004 0.000 2.384 71 V HA 0.326 4.446 4.120 0.000 0.000 0.287 71 V C -0.399 175.530 176.094 -0.275 0.000 1.020 71 V CA -0.666 61.531 62.300 -0.172 0.000 0.850 71 V CB 1.602 33.323 31.823 -0.169 0.000 0.987 71 V HN 0.795 nan 8.190 nan 0.000 0.436 72 E N 4.250 124.223 120.200 -0.378 0.000 2.133 72 E HA 0.534 4.884 4.350 0.000 0.000 0.274 72 E C -1.506 174.871 176.600 -0.372 0.000 0.930 72 E CA -0.359 55.886 56.400 -0.258 0.000 0.770 72 E CB 1.716 31.293 29.700 -0.204 0.000 1.104 72 E HN 0.528 nan 8.360 nan 0.000 0.403 73 F N 1.501 121.368 119.950 -0.138 0.000 2.444 73 F HA 0.149 4.676 4.527 0.000 0.000 0.342 73 F C 0.678 176.400 175.800 -0.129 0.000 1.121 73 F CA -0.963 56.945 58.000 -0.153 0.000 0.997 73 F CB 1.144 40.011 39.000 -0.221 0.000 1.130 73 F HN 0.311 nan 8.300 nan 0.000 0.454 74 D N 2.165 122.599 120.400 0.056 0.000 2.608 74 D HA 0.023 4.663 4.640 0.000 0.000 0.224 74 D C 1.408 177.742 176.300 0.057 0.000 1.123 74 D CA 0.121 54.143 54.000 0.038 0.000 1.030 74 D CB 0.254 41.063 40.800 0.015 0.000 1.093 74 D HN 0.657 nan 8.370 nan 0.000 0.497 75 T N -0.845 113.747 114.554 0.062 0.000 2.951 75 T HA -0.124 4.226 4.350 0.000 0.000 0.268 75 T C 1.787 176.625 174.700 0.230 0.000 1.073 75 T CA 0.643 62.794 62.100 0.085 0.000 1.134 75 T CB 0.122 69.041 68.868 0.086 0.000 0.884 75 T HN 0.227 nan 8.240 nan 0.000 0.479 76 K N 1.465 121.985 120.400 0.200 0.000 2.026 76 K HA 0.042 4.362 4.320 0.000 0.000 0.208 76 K C 2.621 179.326 176.600 0.176 0.000 1.048 76 K CA 1.187 57.601 56.287 0.212 0.000 0.929 76 K CB -0.590 31.981 32.500 0.118 0.000 0.713 76 K HN 0.393 nan 8.250 nan 0.000 0.439 77 A N 0.357 123.243 122.820 0.112 0.000 1.902 77 A HA -0.198 4.122 4.320 0.000 0.000 0.217 77 A C 2.043 179.660 177.584 0.056 0.000 1.181 77 A CA 1.449 53.529 52.037 0.072 0.000 0.623 77 A CB -0.958 18.070 19.000 0.046 0.000 0.818 77 A HN 0.567 nan 8.150 nan 0.000 0.443 78 Y N -0.895 119.352 120.300 -0.089 0.000 2.081 78 Y HA -0.314 4.237 4.550 0.000 0.000 0.280 78 Y C 2.154 177.923 175.900 -0.217 0.000 1.163 78 Y CA 2.132 60.091 58.100 -0.235 0.000 1.135 78 Y CB -0.594 37.602 38.460 -0.439 0.000 0.970 78 Y HN 0.475 nan 8.280 nan 0.000 0.498 79 W N -0.465 120.864 121.300 0.048 0.000 2.418 79 W HA -0.129 4.532 4.660 0.001 0.000 0.292 79 W C 2.540 179.028 176.519 -0.051 0.000 1.213 79 W CA 1.409 58.742 57.345 -0.021 0.000 1.283 79 W CB -0.656 28.878 29.460 0.122 0.000 1.119 79 W HN -0.100 nan 8.180 nan 0.000 0.542 80 T N 0.208 114.881 114.554 0.199 0.000 2.684 80 T HA -0.290 4.060 4.350 0.000 0.000 0.267 80 T C 1.414 176.134 174.700 0.033 0.000 1.036 80 T CA 1.867 64.033 62.100 0.110 0.000 1.148 80 T CB -0.600 68.318 68.868 0.084 0.000 0.863 80 T HN 0.115 nan 8.240 nan 0.000 0.436 81 N N 0.639 119.316 118.700 -0.038 0.000 2.309 81 N HA -0.084 4.656 4.740 0.000 0.000 0.182 81 N C 1.811 177.250 175.510 -0.118 0.000 1.018 81 N CA 0.787 53.784 53.050 -0.088 0.000 0.876 81 N CB -0.092 38.319 38.487 -0.126 0.000 0.972 81 N HN 0.237 nan 8.380 nan 0.000 0.434 82 Q N -0.677 119.028 119.800 -0.159 0.000 2.482 82 Q HA 0.139 4.479 4.340 0.000 0.000 0.209 82 Q C 0.888 176.903 176.000 0.026 0.000 0.961 82 Q CA 0.793 56.535 55.803 -0.101 0.000 0.945 82 Q CB 0.064 28.738 28.738 -0.107 0.000 1.012 82 Q HN 0.509 nan 8.270 nan 0.000 0.515 83 G N 1.022 109.848 108.800 0.044 0.000 2.136 83 G HA2 -0.258 3.703 3.960 0.000 0.000 0.242 83 G HA3 -0.258 3.703 3.960 0.000 0.000 0.242 83 G C 0.272 175.224 174.900 0.087 0.000 0.989 83 G CA 0.618 45.752 45.100 0.056 0.000 0.682 83 G HN 0.388 nan 8.290 nan 0.000 0.522 84 S N -1.340 114.448 115.700 0.147 0.000 2.745 84 S HA 0.810 5.280 4.470 0.000 0.000 0.292 84 S C 0.271 174.953 174.600 0.136 0.000 1.127 84 S CA 0.585 58.868 58.200 0.138 0.000 1.007 84 S CB 1.458 64.764 63.200 0.177 0.000 1.165 84 S HN 0.492 nan 8.310 nan 0.000 0.544 85 T N 3.798 118.417 114.554 0.108 0.000 2.864 85 T HA 0.506 4.857 4.350 0.000 0.000 0.310 85 T C -2.664 172.162 174.700 0.211 0.000 1.040 85 T CA -0.889 61.305 62.100 0.157 0.000 0.977 85 T CB 1.453 70.411 68.868 0.150 0.000 0.976 85 T HN 0.481 nan 8.240 nan 0.000 0.459 86 P HA 0.336 nan 4.420 nan 0.000 0.282 86 P C 0.308 177.527 177.300 -0.136 0.000 1.259 86 P CA -0.726 62.398 63.100 0.039 0.000 0.826 86 P CB 1.282 33.109 31.700 0.211 0.000 1.064 87 F N 1.694 121.194 119.950 -0.751 0.000 2.188 87 F HA 0.109 4.636 4.527 0.000 0.000 0.289 87 F C 0.840 176.350 175.800 -0.483 0.000 1.082 87 F CA 0.796 58.149 58.000 -1.078 0.000 1.282 87 F CB -0.930 36.993 39.000 -1.794 0.000 1.060 87 F HN 0.287 nan 8.300 nan 0.000 0.493 88 H N 0.347 119.221 119.070 -0.326 0.000 2.652 88 H HA 0.162 4.718 4.556 0.001 0.000 0.349 88 H C 1.050 176.284 175.328 -0.157 0.000 1.099 88 H CA 0.487 56.366 56.048 -0.282 0.000 1.417 88 H CB 1.047 30.895 29.762 0.143 0.000 1.457 88 H HN 0.146 nan 8.280 nan 0.000 0.568 89 E N 1.655 121.825 120.200 -0.051 0.000 2.299 89 E HA 0.083 4.433 4.350 0.000 0.000 0.193 89 E C -0.432 176.190 176.600 0.038 0.000 0.998 89 E CA 0.251 56.635 56.400 -0.027 0.000 0.851 89 E CB 0.560 30.219 29.700 -0.067 0.000 0.795 89 E HN 0.281 nan 8.360 nan 0.000 0.492 90 V N -1.193 118.769 119.914 0.079 0.000 3.234 90 V HA 0.634 4.754 4.120 0.000 0.000 0.280 90 V C -1.997 174.133 176.094 0.059 0.000 1.580 90 V CA -0.426 61.908 62.300 0.058 0.000 1.032 90 V CB 1.674 33.508 31.823 0.018 0.000 1.203 90 V HN 0.024 nan 8.190 nan 0.000 0.459 91 A N 3.441 126.241 122.820 -0.034 0.000 2.273 91 A HA 0.883 5.203 4.320 0.000 0.000 0.315 91 A C -0.585 177.023 177.584 0.039 0.000 1.256 91 A CA -0.449 51.461 52.037 -0.212 0.000 0.851 91 A CB 0.773 19.262 19.000 -0.852 0.000 1.172 91 A HN 0.827 nan 8.150 nan 0.000 0.508 92 E N 1.249 121.508 120.200 0.099 0.000 2.187 92 E HA 0.524 4.875 4.350 0.000 0.000 0.268 92 E C -1.253 175.449 176.600 0.169 0.000 0.896 92 E CA -0.705 55.760 56.400 0.107 0.000 0.766 92 E CB 2.452 32.173 29.700 0.034 0.000 1.142 92 E HN 0.356 nan 8.360 nan 0.000 0.408 93 V N 3.718 123.758 119.914 0.210 0.000 2.350 93 V HA 0.297 4.417 4.120 0.000 0.000 0.285 93 V C -0.576 175.706 176.094 0.313 0.000 1.014 93 V CA -0.775 61.681 62.300 0.260 0.000 0.831 93 V CB 1.456 33.458 31.823 0.298 0.000 1.000 93 V HN 0.411 nan 8.190 nan 0.000 0.433 94 V N 6.728 126.822 119.914 0.299 0.000 2.409 94 V HA 0.709 4.829 4.120 0.000 0.000 0.291 94 V C -0.533 175.791 176.094 0.383 0.000 1.020 94 V CA -0.570 61.903 62.300 0.288 0.000 0.848 94 V CB 1.203 33.144 31.823 0.196 0.000 0.990 94 V HN 0.812 nan 8.190 nan 0.000 0.430 95 F N 0.961 120.985 119.950 0.123 0.000 2.654 95 F HA 0.712 5.239 4.527 0.000 0.000 0.308 95 F C -1.006 174.814 175.800 0.033 0.000 1.108 95 F CA -1.129 56.914 58.000 0.073 0.000 0.957 95 F CB 1.620 40.646 39.000 0.043 0.000 1.309 95 F HN 0.377 nan 8.300 nan 0.000 0.446 96 D N 2.557 122.960 120.400 0.006 0.000 2.339 96 D HA 0.493 5.134 4.640 0.000 0.000 0.241 96 D C -0.361 175.691 176.300 -0.414 0.000 1.183 96 D CA 0.168 54.050 54.000 -0.198 0.000 0.859 96 D CB 1.450 42.211 40.800 -0.066 0.000 1.067 96 D HN 0.937 nan 8.370 nan 0.000 0.484 97 A N 4.250 126.797 122.820 -0.455 0.000 2.363 97 A HA 0.398 4.718 4.320 0.000 0.000 0.270 97 A C -0.620 176.703 177.584 -0.435 0.000 1.121 97 A CA -0.341 51.410 52.037 -0.477 0.000 0.800 97 A CB 0.160 18.714 19.000 -0.744 0.000 1.052 97 A HN 0.776 nan 8.150 nan 0.000 0.493 98 H N 3.402 122.630 119.070 0.263 0.000 2.675 98 H HA 0.300 4.856 4.556 0.000 0.000 0.258 98 H C -2.093 173.413 175.328 0.296 0.000 1.271 98 H CA -1.452 54.722 56.048 0.211 0.000 1.462 98 H CB 1.223 31.099 29.762 0.189 0.000 1.467 98 H HN 0.563 nan 8.280 nan 0.000 0.501 99 P HA -0.046 nan 4.420 nan 0.000 0.261 99 P C 0.042 177.476 177.300 0.224 0.000 1.268 99 P CA 0.071 63.389 63.100 0.363 0.000 0.833 99 P CB 0.502 32.425 31.700 0.371 0.000 1.231 100 E N 1.069 121.364 120.200 0.158 0.000 2.437 100 E HA 0.084 4.435 4.350 0.000 0.000 0.263 100 E C 0.646 177.249 176.600 0.004 0.000 1.030 100 E CA 0.637 57.087 56.400 0.084 0.000 0.934 100 E CB -0.489 29.249 29.700 0.062 0.000 0.943 100 E HN 0.164 nan 8.360 nan 0.000 0.444 101 G N 3.665 112.432 108.800 -0.056 0.000 2.225 101 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 101 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 101 G C 0.212 174.716 174.900 -0.660 0.000 1.060 101 G CA 1.151 46.073 45.100 -0.296 0.000 0.833 101 G HN 1.592 nan 8.290 nan 0.000 0.498 102 H N -4.052 115.054 119.070 0.060 0.000 2.604 102 H HA -0.156 4.401 4.556 0.000 0.000 0.321 102 H C 0.493 175.786 175.328 -0.059 0.000 1.132 102 H CA 1.294 57.352 56.048 0.016 0.000 1.129 102 H CB -1.538 28.190 29.762 -0.058 0.000 1.526 102 H HN 0.649 nan 8.280 nan 0.000 0.415 103 R N 1.657 122.199 120.500 0.071 0.000 2.254 103 R HA 0.490 4.830 4.340 0.000 0.000 0.318 103 R C -0.314 176.171 176.300 0.308 0.000 1.031 103 R CA -0.643 55.488 56.100 0.051 0.000 0.905 103 R CB 0.511 30.815 30.300 0.006 0.000 1.050 103 R HN 0.476 nan 8.270 nan 0.000 0.456 104 H N 1.694 120.754 119.070 -0.016 0.000 2.573 104 H HA 0.397 4.953 4.556 0.000 0.000 0.351 104 H C -0.733 174.520 175.328 -0.126 0.000 1.163 104 H CA -0.622 55.447 56.048 0.036 0.000 1.205 104 H CB 0.957 30.734 29.762 0.026 0.000 1.605 104 H HN 0.440 nan 8.280 nan 0.000 0.525 105 Y N -0.081 120.284 120.300 0.108 0.000 2.393 105 Y HA 0.389 4.940 4.550 0.000 0.000 0.341 105 Y C 0.267 176.136 175.900 -0.052 0.000 0.988 105 Y CA -0.473 57.635 58.100 0.014 0.000 1.078 105 Y CB 1.848 40.303 38.460 -0.007 0.000 1.203 105 Y HN 0.432 nan 8.280 nan 0.000 0.453 106 T N 5.016 119.613 114.554 0.070 0.000 2.809 106 T HA 0.472 4.822 4.350 0.000 0.000 0.284 106 T C -0.574 174.126 174.700 -0.001 0.000 0.992 106 T CA -0.689 61.425 62.100 0.024 0.000 0.957 106 T CB 0.337 69.210 68.868 0.009 0.000 0.942 106 T HN 0.360 nan 8.240 nan 0.000 0.439 107 L N 3.197 124.415 121.223 -0.009 0.000 2.268 107 L HA 0.613 4.953 4.340 0.000 0.000 0.289 107 L C 0.588 177.436 176.870 -0.036 0.000 1.064 107 L CA -0.848 53.977 54.840 -0.025 0.000 0.824 107 L CB 0.597 42.684 42.059 0.048 0.000 1.202 107 L HN 0.652 nan 8.230 nan 0.000 0.433 108 A N 4.718 127.502 122.820 -0.060 0.000 2.309 108 A HA 0.715 5.036 4.320 0.000 0.000 0.298 108 A C -0.852 176.650 177.584 -0.137 0.000 1.165 108 A CA -0.386 51.602 52.037 -0.081 0.000 0.821 108 A CB 1.169 20.140 19.000 -0.048 0.000 1.102 108 A HN 0.558 nan 8.150 nan 0.000 0.500 109 L N 2.749 123.851 121.223 -0.201 0.000 2.439 109 L HA 0.604 4.945 4.340 0.000 0.000 0.270 109 L C -1.424 175.339 176.870 -0.177 0.000 0.972 109 L CA -0.485 54.191 54.840 -0.273 0.000 0.836 109 L CB 1.862 43.551 42.059 -0.617 0.000 1.255 109 L HN 0.635 nan 8.230 nan 0.000 0.404 110 L N 6.045 127.228 121.223 -0.066 0.000 2.276 110 L HA 0.601 4.941 4.340 0.000 0.000 0.286 110 L C -1.415 175.509 176.870 0.090 0.000 1.024 110 L CA -0.076 54.767 54.840 0.005 0.000 0.826 110 L CB 0.997 43.077 42.059 0.035 0.000 1.211 110 L HN 0.530 nan 8.230 nan 0.000 0.422 111 L N 4.453 125.747 121.223 0.119 0.000 2.295 111 L HA 0.656 4.997 4.340 0.000 0.000 0.285 111 L C 0.011 177.220 176.870 0.566 0.000 1.035 111 L CA -0.280 54.759 54.840 0.333 0.000 0.806 111 L CB 1.570 43.770 42.059 0.236 0.000 1.214 111 L HN 0.603 nan 8.230 nan 0.000 0.426 112 S N 2.301 118.292 115.700 0.486 0.000 2.599 112 S HA 0.442 4.912 4.470 0.000 0.000 0.287 112 S C -2.024 172.441 174.600 -0.225 0.000 1.105 112 S CA -1.034 57.274 58.200 0.180 0.000 0.899 112 S CB 2.367 65.624 63.200 0.096 0.000 1.100 112 S HN 0.347 nan 8.310 nan 0.000 0.482 113 P HA -0.027 nan 4.420 nan 0.000 0.216 113 P C 0.299 177.529 177.300 -0.117 0.000 1.150 113 P CA 1.341 63.882 63.100 -0.932 0.000 0.843 113 P CB 0.089 31.413 31.700 -0.626 0.000 0.787 114 F N -1.644 118.211 119.950 -0.158 0.000 2.668 114 F HA 0.398 4.925 4.527 0.000 0.000 0.301 114 F C 0.641 176.452 175.800 0.018 0.000 1.106 114 F CA -0.013 57.953 58.000 -0.056 0.000 1.289 114 F CB 0.374 39.282 39.000 -0.153 0.000 1.006 114 F HN -0.245 nan 8.300 nan 0.000 0.535 115 S N -0.112 115.727 115.700 0.232 0.000 2.542 115 S HA 0.595 5.065 4.470 0.000 0.000 0.276 115 S C -1.756 172.996 174.600 0.253 0.000 1.148 115 S CA -0.455 57.866 58.200 0.203 0.000 0.886 115 S CB 0.749 64.005 63.200 0.095 0.000 1.109 115 S HN 0.157 nan 8.310 nan 0.000 0.458 116 Y N -0.360 120.000 120.300 0.099 0.000 2.588 116 Y HA 0.816 5.367 4.550 0.001 0.000 0.343 116 Y C -0.767 175.123 175.900 -0.017 0.000 1.065 116 Y CA -0.923 57.184 58.100 0.012 0.000 1.038 116 Y CB 1.221 39.638 38.460 -0.071 0.000 1.297 116 Y HN 0.398 nan 8.280 nan 0.000 0.467 117 T N 2.117 116.795 114.554 0.207 0.000 2.792 117 T HA 0.434 4.784 4.350 0.000 0.000 0.280 117 T C -0.826 173.947 174.700 0.122 0.000 0.990 117 T CA -0.622 61.545 62.100 0.111 0.000 0.960 117 T CB 1.155 70.056 68.868 0.055 0.000 0.939 117 T HN 0.835 nan 8.240 nan 0.000 0.439 118 T N 2.873 117.498 114.554 0.120 0.000 2.770 118 T HA 0.641 4.991 4.350 0.000 0.000 0.283 118 T C -0.492 174.227 174.700 0.032 0.000 0.988 118 T CA -0.294 61.842 62.100 0.061 0.000 0.957 118 T CB 0.527 69.465 68.868 0.116 0.000 0.930 118 T HN 0.538 nan 8.240 nan 0.000 0.443 119 T N 3.407 117.960 114.554 -0.002 0.000 2.901 119 T HA 0.828 5.178 4.350 0.000 0.000 0.293 119 T C -0.881 173.808 174.700 -0.019 0.000 1.084 119 T CA -0.758 61.342 62.100 -0.000 0.000 1.008 119 T CB 1.704 70.570 68.868 -0.002 0.000 1.170 119 T HN 0.913 nan 8.240 nan 0.000 0.509 120 A N 1.201 124.015 122.820 -0.010 0.000 2.386 120 A HA 0.801 5.121 4.320 0.000 0.000 0.311 120 A C -1.066 176.514 177.584 -0.007 0.000 1.068 120 A CA -0.651 51.377 52.037 -0.015 0.000 0.743 120 A CB 1.265 20.262 19.000 -0.006 0.000 1.258 120 A HN 0.638 nan 8.150 nan 0.000 0.429 121 V N 2.478 122.382 119.914 -0.017 0.000 2.409 121 V HA 0.449 4.570 4.120 0.000 0.000 0.291 121 V C -0.382 175.658 176.094 -0.090 0.000 1.020 121 V CA -0.533 61.746 62.300 -0.036 0.000 0.848 121 V CB 1.380 33.188 31.823 -0.026 0.000 0.990 121 V HN 0.641 nan 8.190 nan 0.000 0.430 122 V N 4.669 124.503 119.914 -0.134 0.000 2.398 122 V HA 0.708 4.829 4.120 0.000 0.000 0.286 122 V C 0.151 176.154 176.094 -0.152 0.000 1.026 122 V CA -0.200 61.940 62.300 -0.268 0.000 0.868 122 V CB 1.852 33.482 31.823 -0.322 0.000 0.982 122 V HN 1.032 nan 8.190 nan 0.000 0.443 123 S N 1.889 117.507 115.700 -0.137 0.000 2.549 123 S HA 0.416 4.886 4.470 0.000 0.000 0.280 123 S C 0.438 174.991 174.600 -0.079 0.000 1.109 123 S CA -0.046 58.108 58.200 -0.078 0.000 0.905 123 S CB 1.892 65.064 63.200 -0.048 0.000 1.081 123 S HN 0.852 nan 8.310 nan 0.000 0.477 124 S N 1.300 116.972 115.700 -0.047 0.000 2.631 124 S HA 0.299 4.770 4.470 0.000 0.000 0.217 124 S C 1.071 175.675 174.600 0.008 0.000 0.958 124 S CA 0.027 58.233 58.200 0.011 0.000 0.920 124 S CB -1.705 61.525 63.200 0.051 0.000 0.776 124 S HN 2.236 nan 8.310 nan 0.000 0.517 125 V N 0.000 119.868 119.914 -0.076 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 125 V CB 0.000 31.681 31.823 -0.237 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556