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 1sn5_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 0.000 174.633 174.990 -0.595 0.000 1.270 10 C CA 0.000 58.866 59.018 -0.253 0.000 1.963 10 C CB 0.000 27.650 27.740 -0.150 0.000 2.134 11 P HA 0.114 nan 4.420 nan 0.000 0.235 11 P C -0.057 176.950 177.300 -0.487 0.000 1.177 11 P CA 0.493 63.134 63.100 -0.766 0.000 0.785 11 P CB 0.468 31.962 31.700 -0.343 0.000 0.885 12 L N 0.037 120.954 121.223 -0.510 0.000 2.415 12 L HA 0.487 4.828 4.340 0.000 0.000 0.268 12 L C -0.706 176.044 176.870 -0.200 0.000 0.984 12 L CA -0.727 53.868 54.840 -0.409 0.000 0.853 12 L CB 1.186 42.828 42.059 -0.696 0.000 1.215 12 L HN -0.241 nan 8.230 nan 0.000 0.419 13 M N 4.292 123.841 119.600 -0.085 0.000 2.705 13 M HA 0.812 5.292 4.480 0.000 0.000 0.311 13 M C -0.703 175.599 176.300 0.003 0.000 1.214 13 M CA -0.969 54.317 55.300 -0.024 0.000 0.920 13 M CB 2.390 34.996 32.600 0.011 0.000 1.687 13 M HN 0.393 nan 8.290 nan 0.000 0.481 14 V N -0.534 119.394 119.914 0.024 0.000 2.962 14 V HA 0.897 5.018 4.120 0.000 0.000 0.313 14 V C -1.442 174.655 176.094 0.005 0.000 1.099 14 V CA -0.764 61.562 62.300 0.043 0.000 0.971 14 V CB 2.118 34.022 31.823 0.135 0.000 1.028 14 V HN 0.819 nan 8.190 nan 0.000 0.430 15 K N 3.371 123.752 120.400 -0.031 0.000 2.716 15 K HA 0.645 4.965 4.320 0.000 0.000 0.249 15 K C -1.550 174.982 176.600 -0.113 0.000 1.004 15 K CA -0.376 55.877 56.287 -0.056 0.000 0.968 15 K CB 0.965 33.444 32.500 -0.035 0.000 1.214 15 K HN 0.866 nan 8.250 nan 0.000 0.476 16 I N 5.883 126.366 120.570 -0.146 0.000 2.354 16 I HA 0.421 4.592 4.170 0.000 0.000 0.292 16 I C -0.362 175.645 176.117 -0.183 0.000 0.989 16 I CA -1.030 60.134 61.300 -0.225 0.000 1.188 16 I CB 1.118 38.931 38.000 -0.311 0.000 1.342 16 I HN 0.354 nan 8.210 nan 0.000 0.457 17 L N 4.827 125.958 121.223 -0.154 0.000 2.342 17 L HA 0.494 4.834 4.340 0.000 0.000 0.271 17 L C -0.442 176.386 176.870 -0.070 0.000 1.008 17 L CA -0.726 54.059 54.840 -0.091 0.000 0.818 17 L CB 2.039 44.075 42.059 -0.038 0.000 1.296 17 L HN 0.529 nan 8.230 nan 0.000 0.427 18 D N 1.425 121.819 120.400 -0.010 0.000 2.373 18 D HA 0.331 4.971 4.640 0.000 0.000 0.227 18 D C 0.420 176.822 176.300 0.170 0.000 1.091 18 D CA -0.335 53.730 54.000 0.108 0.000 0.840 18 D CB 2.207 43.089 40.800 0.137 0.000 1.060 18 D HN 0.622 nan 8.370 nan 0.000 0.502 19 A N 3.332 126.288 122.820 0.227 0.000 2.206 19 A HA 0.037 4.358 4.320 0.000 0.000 0.211 19 A C 1.796 179.482 177.584 0.171 0.000 1.158 19 A CA 0.412 52.550 52.037 0.167 0.000 0.761 19 A CB 0.182 19.273 19.000 0.151 0.000 0.801 19 A HN 0.482 nan 8.150 nan 0.000 0.473 20 V N -0.347 119.718 119.914 0.250 0.000 2.492 20 V HA -0.080 4.041 4.120 0.000 0.000 0.241 20 V C 2.146 178.333 176.094 0.156 0.000 1.041 20 V CA 1.763 64.184 62.300 0.202 0.000 1.057 20 V CB -0.305 31.687 31.823 0.281 0.000 0.711 20 V HN 0.477 nan 8.190 nan 0.000 0.468 21 K N 0.058 120.560 120.400 0.171 0.000 2.323 21 K HA 0.245 4.566 4.320 0.000 0.000 0.197 21 K C 1.336 177.986 176.600 0.083 0.000 1.043 21 K CA 0.738 57.095 56.287 0.116 0.000 0.997 21 K CB 0.330 32.900 32.500 0.118 0.000 0.807 21 K HN 0.510 nan 8.250 nan 0.000 0.497 22 G N 2.966 111.816 108.800 0.084 0.000 2.225 22 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 22 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 22 G C 0.087 175.013 174.900 0.043 0.000 1.060 22 G CA 0.763 45.897 45.100 0.057 0.000 0.833 22 G HN 0.430 nan 8.290 nan 0.000 0.498 23 T N -3.256 111.325 114.554 0.046 0.000 2.883 23 T HA 0.791 5.141 4.350 0.000 0.000 0.296 23 T C -3.060 171.645 174.700 0.007 0.000 1.117 23 T CA -1.820 60.295 62.100 0.026 0.000 1.006 23 T CB 3.250 72.138 68.868 0.033 0.000 1.191 23 T HN -0.013 nan 8.240 nan 0.000 0.508 24 P HA 0.419 nan 4.420 nan 0.000 0.270 24 P C -0.998 176.259 177.300 -0.072 0.000 1.223 24 P CA -0.441 62.628 63.100 -0.052 0.000 0.785 24 P CB 0.203 31.873 31.700 -0.049 0.000 0.923 25 A N 2.149 124.867 122.820 -0.170 0.000 2.366 25 A HA 0.578 4.898 4.320 0.000 0.000 0.322 25 A C 0.668 178.126 177.584 -0.210 0.000 1.397 25 A CA -0.238 51.618 52.037 -0.301 0.000 0.984 25 A CB -0.593 17.951 19.000 -0.761 0.000 1.149 25 A HN 0.577 nan 8.150 nan 0.000 0.540 26 G N 0.392 109.169 108.800 -0.039 0.000 2.476 26 G HA2 0.455 4.416 3.960 0.000 0.000 0.286 26 G HA3 0.455 4.416 3.960 0.000 0.000 0.286 26 G C 0.515 175.432 174.900 0.029 0.000 1.177 26 G CA 0.257 45.346 45.100 -0.018 0.000 0.870 26 G HN 1.424 nan 8.290 nan 0.000 0.528 27 S N -1.783 113.914 115.700 -0.004 0.000 3.587 27 S HA -0.188 4.282 4.470 0.000 0.000 0.337 27 S C 0.363 174.977 174.600 0.025 0.000 1.119 27 S CA 0.538 58.744 58.200 0.011 0.000 0.976 27 S CB -1.569 61.646 63.200 0.026 0.000 0.922 27 S HN 0.767 nan 8.310 nan 0.000 0.503 28 V N 1.496 121.391 119.914 -0.032 0.000 2.432 28 V HA 0.607 4.728 4.120 0.000 0.000 0.271 28 V C 0.769 176.851 176.094 -0.020 0.000 1.046 28 V CA -0.026 62.246 62.300 -0.048 0.000 0.945 28 V CB 1.048 32.773 31.823 -0.162 0.000 0.992 28 V HN 0.641 nan 8.190 nan 0.000 0.471 29 A N 6.738 129.550 122.820 -0.012 0.000 2.388 29 A HA 0.772 5.092 4.320 0.000 0.000 0.257 29 A C -0.481 177.061 177.584 -0.070 0.000 1.095 29 A CA -0.214 51.801 52.037 -0.037 0.000 0.791 29 A CB 0.288 19.268 19.000 -0.033 0.000 1.029 29 A HN 1.044 nan 8.150 nan 0.000 0.489 30 L N -0.515 120.629 121.223 -0.132 0.000 2.415 30 L HA 0.898 5.239 4.340 0.000 0.000 0.256 30 L C -0.637 176.094 176.870 -0.232 0.000 1.010 30 L CA -0.846 53.830 54.840 -0.273 0.000 0.826 30 L CB 1.927 43.700 42.059 -0.476 0.000 1.405 30 L HN 0.646 nan 8.230 nan 0.000 0.410 31 K N 0.964 121.195 120.400 -0.281 0.000 2.468 31 K HA 0.819 5.139 4.320 0.000 0.000 0.252 31 K C -1.914 174.560 176.600 -0.209 0.000 0.932 31 K CA -0.713 55.457 56.287 -0.195 0.000 0.794 31 K CB 2.453 34.860 32.500 -0.156 0.000 1.241 31 K HN 0.625 nan 8.250 nan 0.000 0.428 32 V N 2.712 122.554 119.914 -0.119 0.000 2.417 32 V HA 0.454 4.574 4.120 0.000 0.000 0.291 32 V C -0.632 175.479 176.094 0.028 0.000 1.024 32 V CA -0.594 61.681 62.300 -0.042 0.000 0.861 32 V CB 1.554 33.381 31.823 0.007 0.000 0.985 32 V HN 0.814 nan 8.190 nan 0.000 0.436 33 S N 3.468 119.200 115.700 0.053 0.000 2.568 33 S HA 0.579 5.050 4.470 0.000 0.000 0.293 33 S C -0.849 173.890 174.600 0.232 0.000 1.089 33 S CA -0.638 57.632 58.200 0.117 0.000 0.945 33 S CB 2.069 65.281 63.200 0.020 0.000 1.077 33 S HN 0.788 nan 8.310 nan 0.000 0.485 34 Q N 1.579 121.473 119.800 0.156 0.000 2.312 34 Q HA 0.391 4.731 4.340 0.000 0.000 0.263 34 Q C -0.951 174.997 176.000 -0.087 0.000 0.995 34 Q CA -0.687 55.010 55.803 -0.176 0.000 0.853 34 Q CB 1.145 29.662 28.738 -0.369 0.000 1.300 34 Q HN 0.542 nan 8.270 nan 0.000 0.448 35 K N 1.939 122.113 120.400 -0.377 0.000 2.401 35 K HA 0.103 4.423 4.320 0.000 0.000 0.278 35 K C -0.245 176.059 176.600 -0.494 0.000 1.018 35 K CA 0.092 55.902 56.287 -0.796 0.000 0.981 35 K CB 0.616 32.542 32.500 -0.957 0.000 0.933 35 K HN 0.735 nan 8.250 nan 0.000 0.477 36 T N 0.479 114.764 114.554 -0.447 0.000 2.881 36 T HA 0.342 4.693 4.350 0.000 0.000 0.278 36 T C 1.319 175.862 174.700 -0.260 0.000 0.982 36 T CA -0.324 61.608 62.100 -0.280 0.000 0.989 36 T CB 1.559 70.308 68.868 -0.198 0.000 1.058 36 T HN 0.544 nan 8.240 nan 0.000 0.529 37 A N 0.860 123.571 122.820 -0.182 0.000 2.024 37 A HA -0.100 4.220 4.320 0.000 0.000 0.220 37 A C 1.911 179.408 177.584 -0.145 0.000 1.164 37 A CA 1.835 53.783 52.037 -0.149 0.000 0.643 37 A CB -0.946 17.990 19.000 -0.107 0.000 0.806 37 A HN 0.977 nan 8.150 nan 0.000 0.451 38 D N -2.385 117.925 120.400 -0.150 0.000 2.339 38 D HA 0.252 4.892 4.640 0.000 0.000 0.217 38 D C 1.104 177.306 176.300 -0.163 0.000 1.050 38 D CA 0.993 54.915 54.000 -0.130 0.000 0.856 38 D CB -0.347 40.393 40.800 -0.099 0.000 0.922 38 D HN 0.796 nan 8.370 nan 0.000 0.518 39 G N -0.433 108.220 108.800 -0.244 0.000 2.159 39 G HA2 -0.150 3.810 3.960 0.000 0.000 0.227 39 G HA3 -0.150 3.810 3.960 0.000 0.000 0.227 39 G C 0.623 175.261 174.900 -0.437 0.000 0.986 39 G CA 0.058 44.969 45.100 -0.314 0.000 0.651 39 G HN 0.767 nan 8.290 nan 0.000 0.523 40 G N -1.238 107.328 108.800 -0.391 0.000 2.531 40 G HA2 0.562 4.522 3.960 0.000 0.000 0.281 40 G HA3 0.562 4.522 3.960 0.000 0.000 0.281 40 G C -0.571 173.967 174.900 -0.603 0.000 1.382 40 G CA -0.728 44.157 45.100 -0.357 0.000 1.045 40 G HN 0.419 nan 8.290 nan 0.000 0.533 41 W N -1.843 119.419 121.300 -0.063 0.000 2.998 41 W HA 0.560 5.220 4.660 0.000 0.000 0.335 41 W C -0.222 176.259 176.519 -0.064 0.000 1.110 41 W CA -0.621 56.679 57.345 -0.075 0.000 1.230 41 W CB 2.483 31.907 29.460 -0.062 0.000 1.405 41 W HN 0.542 nan 8.180 nan 0.000 0.493 42 T N 2.514 117.174 114.554 0.178 0.000 2.824 42 T HA 0.260 4.611 4.350 0.000 0.000 0.282 42 T C -0.818 173.942 174.700 0.100 0.000 0.993 42 T CA -0.534 61.623 62.100 0.095 0.000 0.967 42 T CB 1.240 70.126 68.868 0.031 0.000 0.960 42 T HN 0.483 nan 8.240 nan 0.000 0.441 43 Q N 4.270 124.110 119.800 0.067 0.000 2.288 43 Q HA 0.381 4.721 4.340 0.000 0.000 0.258 43 Q C 0.788 176.818 176.000 0.049 0.000 0.957 43 Q CA -0.242 55.589 55.803 0.046 0.000 0.919 43 Q CB 0.564 29.312 28.738 0.017 0.000 1.185 43 Q HN 0.855 nan 8.270 nan 0.000 0.408 44 I N 0.439 121.048 120.570 0.065 0.000 4.187 44 I HA 0.623 4.794 4.170 0.000 0.000 0.326 44 I C 0.053 176.196 176.117 0.042 0.000 1.302 44 I CA -0.274 61.069 61.300 0.073 0.000 1.196 44 I CB 0.922 39.005 38.000 0.137 0.000 1.095 44 I HN 0.437 nan 8.210 nan 0.000 0.411 45 A N 0.975 123.805 122.820 0.017 0.000 2.608 45 A HA 0.725 5.045 4.320 0.000 0.000 0.292 45 A C -0.458 177.101 177.584 -0.042 0.000 1.066 45 A CA 0.074 52.103 52.037 -0.013 0.000 0.676 45 A CB 0.944 19.931 19.000 -0.022 0.000 1.277 45 A HN 0.306 nan 8.150 nan 0.000 0.413 46 T N -1.361 113.164 114.554 -0.049 0.000 2.896 46 T HA 0.953 5.304 4.350 0.000 0.000 0.297 46 T C -0.019 174.642 174.700 -0.065 0.000 1.108 46 T CA -0.159 61.901 62.100 -0.068 0.000 1.004 46 T CB 1.775 70.609 68.868 -0.056 0.000 1.159 46 T HN 2.386 nan 8.240 nan 0.000 0.499 47 G N -0.363 108.391 108.800 -0.077 0.000 2.550 47 G HA2 0.589 4.549 3.960 0.000 0.000 0.293 47 G HA3 0.589 4.549 3.960 0.000 0.000 0.293 47 G C -2.065 172.796 174.900 -0.065 0.000 1.402 47 G CA -0.642 44.419 45.100 -0.065 0.000 0.784 47 G HN 1.042 nan 8.290 nan 0.000 0.482 48 V N 0.761 120.642 119.914 -0.056 0.000 2.686 48 V HA 0.578 4.698 4.120 0.000 0.000 0.306 48 V C 0.528 176.587 176.094 -0.058 0.000 1.065 48 V CA -0.403 61.867 62.300 -0.050 0.000 0.894 48 V CB 1.698 33.498 31.823 -0.038 0.000 1.004 48 V HN 1.275 nan 8.190 nan 0.000 0.424 49 T N 0.654 115.174 114.554 -0.058 0.000 2.932 49 T HA 0.296 4.646 4.350 0.000 0.000 0.312 49 T C -0.040 174.610 174.700 -0.084 0.000 1.071 49 T CA -0.462 61.590 62.100 -0.079 0.000 1.128 49 T CB 0.689 69.506 68.868 -0.086 0.000 0.984 49 T HN 0.826 nan 8.240 nan 0.000 0.549 50 D N 1.420 121.752 120.400 -0.115 0.000 2.478 50 D HA 0.431 5.071 4.640 0.000 0.000 0.274 50 D C 1.485 177.736 176.300 -0.082 0.000 1.234 50 D CA -0.438 53.500 54.000 -0.104 0.000 1.069 50 D CB -0.097 40.614 40.800 -0.149 0.000 1.113 50 D HN 0.582 nan 8.370 nan 0.000 0.571 51 A N -1.099 121.683 122.820 -0.063 0.000 2.172 51 A HA -0.032 4.288 4.320 0.000 0.000 0.216 51 A C 1.782 179.338 177.584 -0.046 0.000 1.154 51 A CA 1.814 53.825 52.037 -0.042 0.000 0.701 51 A CB -1.189 17.795 19.000 -0.027 0.000 0.789 51 A HN 0.691 nan 8.150 nan 0.000 0.465 52 T N -4.821 109.694 114.554 -0.066 0.000 3.086 52 T HA 0.406 4.756 4.350 0.000 0.000 0.250 52 T C 1.232 175.891 174.700 -0.068 0.000 1.074 52 T CA 0.983 63.050 62.100 -0.054 0.000 0.988 52 T CB -0.099 68.743 68.868 -0.043 0.000 0.988 52 T HN 1.622 nan 8.240 nan 0.000 0.530 53 G N 0.958 109.704 108.800 -0.089 0.000 2.176 53 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 53 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 53 G C -0.350 174.493 174.900 -0.095 0.000 1.024 53 G CA 0.232 45.269 45.100 -0.105 0.000 0.755 53 G HN 0.685 nan 8.290 nan 0.000 0.507 54 E N -1.133 118.998 120.200 -0.115 0.000 2.339 54 E HA 0.777 5.127 4.350 0.000 0.000 0.262 54 E C -0.273 176.224 176.600 -0.172 0.000 0.934 54 E CA -1.125 55.206 56.400 -0.116 0.000 0.802 54 E CB 1.975 31.608 29.700 -0.112 0.000 1.275 54 E HN 0.190 nan 8.360 nan 0.000 0.427 55 I N 1.500 122.001 120.570 -0.115 0.000 2.468 55 I HA 0.251 4.422 4.170 0.000 0.000 0.285 55 I C -0.713 175.409 176.117 0.008 0.000 1.039 55 I CA -0.494 60.743 61.300 -0.104 0.000 1.074 55 I CB 1.374 39.340 38.000 -0.057 0.000 1.228 55 I HN 0.414 nan 8.210 nan 0.000 0.436 56 H N 5.063 124.111 119.070 -0.037 0.000 2.481 56 H HA 0.262 4.818 4.556 0.000 0.000 0.339 56 H C 0.005 175.306 175.328 -0.045 0.000 1.131 56 H CA -0.559 55.466 56.048 -0.038 0.000 1.301 56 H CB 0.751 30.497 29.762 -0.028 0.000 1.476 56 H HN 0.559 nan 8.280 nan 0.000 0.529 57 N N 1.194 119.938 118.700 0.073 0.000 2.725 57 N HA -0.224 4.516 4.740 0.000 0.000 0.251 57 N C 0.664 176.165 175.510 -0.016 0.000 1.031 57 N CA -0.017 53.036 53.050 0.005 0.000 0.720 57 N CB -0.485 38.010 38.487 0.014 0.000 0.930 57 N HN 0.401 nan 8.380 nan 0.000 0.543 58 L N 0.257 121.458 121.223 -0.037 0.000 2.017 58 L HA 0.155 4.496 4.340 0.000 0.000 0.208 58 L C 0.939 177.767 176.870 -0.071 0.000 1.073 58 L CA 1.802 56.605 54.840 -0.061 0.000 0.745 58 L CB 0.041 42.045 42.059 -0.091 0.000 0.894 58 L HN 0.451 nan 8.230 nan 0.000 0.432 59 I N -5.707 114.802 120.570 -0.102 0.000 3.195 59 I HA 0.479 4.649 4.170 0.000 0.000 0.313 59 I C -0.355 175.714 176.117 -0.080 0.000 1.237 59 I CA -0.435 60.818 61.300 -0.079 0.000 0.963 59 I CB 1.655 39.598 38.000 -0.094 0.000 1.278 59 I HN -0.010 nan 8.210 nan 0.000 0.460 60 T N -1.943 112.595 114.554 -0.026 0.000 2.936 60 T HA 0.422 4.772 4.350 0.000 0.000 0.282 60 T C 0.594 175.310 174.700 0.028 0.000 1.003 60 T CA -0.359 61.735 62.100 -0.009 0.000 1.005 60 T CB 1.874 70.752 68.868 0.018 0.000 1.097 60 T HN 0.785 nan 8.240 nan 0.000 0.532 61 E N -0.186 120.041 120.200 0.045 0.000 2.110 61 E HA -0.192 4.158 4.350 0.000 0.000 0.193 61 E C 2.132 178.819 176.600 0.144 0.000 0.988 61 E CA 1.013 57.482 56.400 0.115 0.000 0.804 61 E CB -0.045 29.730 29.700 0.124 0.000 0.745 61 E HN 0.784 nan 8.360 nan 0.000 0.458 62 Q N 0.662 120.523 119.800 0.102 0.000 2.170 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 62 Q C 1.493 177.560 176.000 0.112 0.000 0.976 62 Q CA 1.183 57.042 55.803 0.093 0.000 0.858 62 Q CB 0.178 28.955 28.738 0.065 0.000 0.907 62 Q HN 0.287 nan 8.270 nan 0.000 0.433 63 Q N -1.103 118.773 119.800 0.128 0.000 2.365 63 Q HA 0.015 4.355 4.340 0.000 0.000 0.203 63 Q C -0.548 175.622 176.000 0.283 0.000 0.929 63 Q CA -0.050 55.849 55.803 0.160 0.000 0.948 63 Q CB 0.448 29.260 28.738 0.124 0.000 1.043 63 Q HN 0.171 nan 8.270 nan 0.000 0.505 64 F N 2.247 122.230 119.950 0.056 0.000 2.564 64 F HA 0.339 4.866 4.527 0.000 0.000 0.329 64 F C -2.469 173.389 175.800 0.097 0.000 1.458 64 F CA -2.971 55.047 58.000 0.031 0.000 1.117 64 F CB 0.905 39.848 39.000 -0.095 0.000 1.383 64 F HN -0.096 nan 8.300 nan 0.000 0.571 65 P HA 0.251 nan 4.420 nan 0.000 0.274 65 P C -0.356 176.876 177.300 -0.114 0.000 1.256 65 P CA -0.313 62.775 63.100 -0.019 0.000 0.795 65 P CB 0.913 32.627 31.700 0.022 0.000 1.038 66 A N 0.395 123.176 122.820 -0.065 0.000 2.561 66 A HA 0.477 4.797 4.320 0.000 0.000 0.234 66 A C 0.802 178.350 177.584 -0.060 0.000 1.055 66 A CA 1.137 53.145 52.037 -0.048 0.000 0.756 66 A CB -1.174 17.861 19.000 0.058 0.000 0.986 66 A HN 0.922 nan 8.150 nan 0.000 0.505 67 G N -0.746 108.002 108.800 -0.087 0.000 2.356 67 G HA2 0.443 4.403 3.960 0.000 0.000 0.300 67 G HA3 0.443 4.403 3.960 0.000 0.000 0.300 67 G C -1.218 173.515 174.900 -0.280 0.000 1.331 67 G CA -0.292 44.688 45.100 -0.200 0.000 0.905 67 G HN 1.237 nan 8.290 nan 0.000 0.587 68 V N 0.871 120.564 119.914 -0.368 0.000 2.461 68 V HA 0.557 4.677 4.120 0.000 0.000 0.275 68 V C -0.570 175.251 176.094 -0.456 0.000 1.047 68 V CA -0.074 62.036 62.300 -0.316 0.000 0.955 68 V CB 0.368 32.069 31.823 -0.205 0.000 0.988 68 V HN 0.551 nan 8.190 nan 0.000 0.471 69 Y N 3.532 123.594 120.300 -0.397 0.000 2.524 69 Y HA 0.681 5.231 4.550 0.000 0.000 0.344 69 Y C 0.281 176.109 175.900 -0.119 0.000 1.012 69 Y CA -0.976 56.979 58.100 -0.243 0.000 1.068 69 Y CB 1.709 39.897 38.460 -0.452 0.000 1.249 69 Y HN 0.480 nan 8.280 nan 0.000 0.468 70 R N 1.633 122.183 120.500 0.083 0.000 2.476 70 R HA 0.735 5.075 4.340 0.000 0.000 0.305 70 R C -2.277 173.970 176.300 -0.087 0.000 0.965 70 R CA -0.589 55.426 56.100 -0.141 0.000 0.867 70 R CB 1.223 31.046 30.300 -0.795 0.000 1.176 70 R HN 0.586 nan 8.270 nan 0.000 0.447 71 V N 4.368 124.272 119.914 -0.016 0.000 2.357 71 V HA 0.301 4.422 4.120 0.000 0.000 0.284 71 V C -0.351 175.549 176.094 -0.323 0.000 1.018 71 V CA -0.657 61.523 62.300 -0.200 0.000 0.841 71 V CB 1.516 33.221 31.823 -0.196 0.000 0.991 71 V HN 0.792 nan 8.190 nan 0.000 0.437 72 E N 4.347 124.307 120.200 -0.401 0.000 2.156 72 E HA 0.529 4.879 4.350 0.000 0.000 0.279 72 E C -1.435 174.917 176.600 -0.413 0.000 0.965 72 E CA -0.336 55.890 56.400 -0.290 0.000 0.789 72 E CB 1.596 31.166 29.700 -0.218 0.000 1.098 72 E HN 0.527 nan 8.360 nan 0.000 0.397 73 F N 1.416 121.278 119.950 -0.147 0.000 2.458 73 F HA 0.146 4.674 4.527 0.000 0.000 0.336 73 F C 0.718 176.436 175.800 -0.137 0.000 1.114 73 F CA -0.969 56.934 58.000 -0.161 0.000 0.987 73 F CB 1.139 40.002 39.000 -0.228 0.000 1.130 73 F HN 0.312 nan 8.300 nan 0.000 0.458 74 D N 2.004 122.435 120.400 0.052 0.000 2.713 74 D HA 0.022 4.662 4.640 0.000 0.000 0.229 74 D C 1.438 177.766 176.300 0.047 0.000 1.136 74 D CA 0.117 54.135 54.000 0.031 0.000 1.010 74 D CB 0.186 40.992 40.800 0.009 0.000 1.084 74 D HN 0.660 nan 8.370 nan 0.000 0.495 75 T N -1.122 113.462 114.554 0.049 0.000 2.951 75 T HA -0.138 4.212 4.350 0.000 0.000 0.268 75 T C 1.805 176.630 174.700 0.208 0.000 1.073 75 T CA 0.687 62.824 62.100 0.062 0.000 1.134 75 T CB 0.071 68.978 68.868 0.064 0.000 0.884 75 T HN 0.217 nan 8.240 nan 0.000 0.479 76 K N 1.443 121.958 120.400 0.192 0.000 2.063 76 K HA 0.004 4.324 4.320 0.000 0.000 0.208 76 K C 2.593 179.294 176.600 0.168 0.000 1.048 76 K CA 1.277 57.688 56.287 0.207 0.000 0.928 76 K CB -0.585 31.984 32.500 0.114 0.000 0.713 76 K HN 0.424 nan 8.250 nan 0.000 0.442 77 A N 0.141 123.023 122.820 0.103 0.000 1.930 77 A HA -0.175 4.145 4.320 0.000 0.000 0.217 77 A C 2.005 179.614 177.584 0.043 0.000 1.175 77 A CA 1.235 53.310 52.037 0.064 0.000 0.627 77 A CB -0.802 18.222 19.000 0.039 0.000 0.815 77 A HN 0.563 nan 8.150 nan 0.000 0.443 78 Y N -0.881 119.356 120.300 -0.106 0.000 2.097 78 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 78 Y C 2.107 177.863 175.900 -0.240 0.000 1.152 78 Y CA 1.990 59.936 58.100 -0.257 0.000 1.136 78 Y CB -0.533 37.646 38.460 -0.468 0.000 0.975 78 Y HN 0.468 nan 8.280 nan 0.000 0.498 79 W N -0.306 121.016 121.300 0.037 0.000 2.409 79 W HA -0.138 4.523 4.660 0.001 0.000 0.299 79 W C 2.534 179.021 176.519 -0.053 0.000 1.203 79 W CA 1.445 58.774 57.345 -0.026 0.000 1.298 79 W CB -0.721 28.803 29.460 0.107 0.000 1.127 79 W HN -0.114 nan 8.180 nan 0.000 0.528 80 T N 0.307 114.976 114.554 0.191 0.000 2.684 80 T HA -0.304 4.046 4.350 0.000 0.000 0.267 80 T C 1.426 176.145 174.700 0.032 0.000 1.036 80 T CA 1.888 64.051 62.100 0.104 0.000 1.148 80 T CB -0.680 68.235 68.868 0.078 0.000 0.863 80 T HN 0.104 nan 8.240 nan 0.000 0.436 81 N N 0.643 119.323 118.700 -0.034 0.000 2.223 81 N HA -0.101 4.640 4.740 0.000 0.000 0.185 81 N C 1.881 177.325 175.510 -0.111 0.000 1.016 81 N CA 0.887 53.887 53.050 -0.082 0.000 0.863 81 N CB -0.147 38.265 38.487 -0.125 0.000 0.983 81 N HN 0.233 nan 8.380 nan 0.000 0.429 82 Q N -0.739 118.970 119.800 -0.151 0.000 2.436 82 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 82 Q C 0.956 176.968 176.000 0.020 0.000 0.965 82 Q CA 0.955 56.697 55.803 -0.102 0.000 0.910 82 Q CB -0.065 28.620 28.738 -0.088 0.000 0.980 82 Q HN 0.524 nan 8.270 nan 0.000 0.491 83 G N 0.492 109.318 108.800 0.043 0.000 2.132 83 G HA2 -0.214 3.747 3.960 0.000 0.000 0.234 83 G HA3 -0.214 3.747 3.960 0.000 0.000 0.234 83 G C 0.175 175.126 174.900 0.085 0.000 0.989 83 G CA 0.421 45.553 45.100 0.053 0.000 0.676 83 G HN 0.301 nan 8.290 nan 0.000 0.522 84 S N -0.951 114.835 115.700 0.142 0.000 2.767 84 S HA 0.806 5.276 4.470 0.000 0.000 0.300 84 S C 0.141 174.822 174.600 0.136 0.000 1.123 84 S CA -0.140 58.143 58.200 0.139 0.000 0.992 84 S CB 1.666 64.976 63.200 0.184 0.000 1.138 84 S HN 0.342 nan 8.310 nan 0.000 0.550 85 T N 3.877 118.497 114.554 0.109 0.000 2.842 85 T HA 0.507 4.857 4.350 0.000 0.000 0.308 85 T C -2.640 172.171 174.700 0.186 0.000 1.041 85 T CA -1.082 61.110 62.100 0.155 0.000 0.964 85 T CB 1.140 70.107 68.868 0.164 0.000 0.972 85 T HN 0.305 nan 8.240 nan 0.000 0.460 86 P HA 0.369 nan 4.420 nan 0.000 0.284 86 P C 0.294 177.462 177.300 -0.220 0.000 1.258 86 P CA -0.826 62.263 63.100 -0.019 0.000 0.824 86 P CB 1.077 32.892 31.700 0.191 0.000 1.038 87 F N 1.716 121.167 119.950 -0.833 0.000 2.164 87 F HA 0.088 4.616 4.527 0.000 0.000 0.287 87 F C 0.757 176.265 175.800 -0.488 0.000 1.086 87 F CA 0.883 58.219 58.000 -1.106 0.000 1.249 87 F CB -0.856 37.091 39.000 -1.754 0.000 1.059 87 F HN 0.276 nan 8.300 nan 0.000 0.490 88 H N 0.450 119.340 119.070 -0.300 0.000 2.732 88 H HA 0.143 4.699 4.556 0.001 0.000 0.351 88 H C 1.121 176.359 175.328 -0.151 0.000 1.090 88 H CA 0.499 56.396 56.048 -0.251 0.000 1.431 88 H CB 0.989 30.859 29.762 0.180 0.000 1.447 88 H HN 0.157 nan 8.280 nan 0.000 0.582 89 E N 1.750 121.918 120.200 -0.053 0.000 2.208 89 E HA 0.037 4.387 4.350 0.000 0.000 0.193 89 E C -0.316 176.308 176.600 0.040 0.000 0.988 89 E CA 0.400 56.783 56.400 -0.027 0.000 0.828 89 E CB 0.487 30.149 29.700 -0.064 0.000 0.763 89 E HN 0.286 nan 8.360 nan 0.000 0.478 90 V N -1.375 118.589 119.914 0.083 0.000 3.236 90 V HA 0.646 4.767 4.120 0.000 0.000 0.287 90 V C -1.989 174.143 176.094 0.062 0.000 1.491 90 V CA -0.439 61.897 62.300 0.059 0.000 1.037 90 V CB 1.727 33.560 31.823 0.017 0.000 1.160 90 V HN 0.027 nan 8.190 nan 0.000 0.453 91 A N 3.342 126.138 122.820 -0.040 0.000 2.287 91 A HA 0.883 5.203 4.320 0.000 0.000 0.317 91 A C -0.595 177.004 177.584 0.026 0.000 1.220 91 A CA -0.453 51.450 52.037 -0.222 0.000 0.835 91 A CB 0.845 19.321 19.000 -0.872 0.000 1.180 91 A HN 0.826 nan 8.150 nan 0.000 0.500 92 E N 1.230 121.484 120.200 0.090 0.000 2.187 92 E HA 0.531 4.881 4.350 0.000 0.000 0.268 92 E C -1.318 175.381 176.600 0.164 0.000 0.896 92 E CA -0.682 55.778 56.400 0.100 0.000 0.766 92 E CB 2.458 32.179 29.700 0.034 0.000 1.142 92 E HN 0.368 nan 8.360 nan 0.000 0.408 93 V N 3.781 123.813 119.914 0.196 0.000 2.407 93 V HA 0.305 4.425 4.120 0.000 0.000 0.291 93 V C -0.601 175.674 176.094 0.301 0.000 1.018 93 V CA -0.756 61.693 62.300 0.248 0.000 0.842 93 V CB 1.526 33.520 31.823 0.286 0.000 0.996 93 V HN 0.404 nan 8.190 nan 0.000 0.426 94 V N 6.695 126.788 119.914 0.298 0.000 2.448 94 V HA 0.728 4.848 4.120 0.000 0.000 0.295 94 V C -0.575 175.754 176.094 0.392 0.000 1.025 94 V CA -0.558 61.919 62.300 0.294 0.000 0.859 94 V CB 1.235 33.180 31.823 0.204 0.000 0.988 94 V HN 0.808 nan 8.190 nan 0.000 0.431 95 F N 1.105 121.125 119.950 0.117 0.000 2.654 95 F HA 0.720 5.247 4.527 0.000 0.000 0.308 95 F C -1.109 174.710 175.800 0.031 0.000 1.108 95 F CA -1.522 56.514 58.000 0.061 0.000 0.957 95 F CB 1.447 40.453 39.000 0.009 0.000 1.309 95 F HN 0.393 nan 8.300 nan 0.000 0.446 96 D N 2.200 122.595 120.400 -0.009 0.000 2.316 96 D HA 0.535 5.175 4.640 0.000 0.000 0.245 96 D C -0.493 175.558 176.300 -0.416 0.000 1.171 96 D CA 0.113 53.999 54.000 -0.190 0.000 0.856 96 D CB 1.454 42.237 40.800 -0.029 0.000 1.090 96 D HN 0.966 nan 8.370 nan 0.000 0.476 97 A N 4.238 126.779 122.820 -0.465 0.000 2.328 97 A HA 0.433 4.753 4.320 0.000 0.000 0.284 97 A C -0.689 176.646 177.584 -0.415 0.000 1.160 97 A CA -0.441 51.325 52.037 -0.452 0.000 0.818 97 A CB 0.183 18.798 19.000 -0.641 0.000 1.087 97 A HN 0.775 nan 8.150 nan 0.000 0.504 98 H N 3.520 122.781 119.070 0.318 0.000 2.541 98 H HA 0.291 4.847 4.556 0.000 0.000 0.246 98 H C -2.029 173.472 175.328 0.289 0.000 1.341 98 H CA -1.554 54.631 56.048 0.229 0.000 1.469 98 H CB 1.138 31.014 29.762 0.191 0.000 1.472 98 H HN 0.553 nan 8.280 nan 0.000 0.503 99 P HA -0.081 nan 4.420 nan 0.000 0.245 99 P C 0.155 177.576 177.300 0.201 0.000 1.206 99 P CA 0.238 63.535 63.100 0.327 0.000 0.781 99 P CB 0.511 32.395 31.700 0.308 0.000 0.994 100 E N 1.257 121.544 120.200 0.146 0.000 2.442 100 E HA 0.068 4.419 4.350 0.000 0.000 0.262 100 E C 0.674 177.273 176.600 -0.001 0.000 1.004 100 E CA 0.726 57.172 56.400 0.077 0.000 0.928 100 E CB -0.565 29.169 29.700 0.058 0.000 0.937 100 E HN 0.190 nan 8.360 nan 0.000 0.446 101 G N 3.663 112.432 108.800 -0.052 0.000 2.212 101 G HA2 -0.311 3.649 3.960 0.000 0.000 0.255 101 G HA3 -0.311 3.649 3.960 0.000 0.000 0.255 101 G C 0.212 174.744 174.900 -0.614 0.000 1.062 101 G CA 1.088 46.025 45.100 -0.272 0.000 0.815 101 G HN 1.637 nan 8.290 nan 0.000 0.497 102 H N -3.837 115.264 119.070 0.051 0.000 2.604 102 H HA -0.151 4.405 4.556 0.000 0.000 0.321 102 H C 0.453 175.742 175.328 -0.065 0.000 1.132 102 H CA 1.330 57.386 56.048 0.014 0.000 1.129 102 H CB -1.514 28.215 29.762 -0.055 0.000 1.526 102 H HN 0.656 nan 8.280 nan 0.000 0.415 103 R N 1.590 122.123 120.500 0.055 0.000 2.312 103 R HA 0.501 4.841 4.340 0.000 0.000 0.311 103 R C -0.351 176.108 176.300 0.265 0.000 1.004 103 R CA -0.676 55.435 56.100 0.018 0.000 0.902 103 R CB 0.548 30.824 30.300 -0.041 0.000 1.073 103 R HN 0.488 nan 8.270 nan 0.000 0.457 104 H N 1.704 120.744 119.070 -0.051 0.000 2.573 104 H HA 0.389 4.945 4.556 0.000 0.000 0.351 104 H C -0.756 174.478 175.328 -0.156 0.000 1.163 104 H CA -0.597 55.451 56.048 0.000 0.000 1.205 104 H CB 0.967 30.740 29.762 0.018 0.000 1.605 104 H HN 0.458 nan 8.280 nan 0.000 0.525 105 Y N -0.053 120.320 120.300 0.121 0.000 2.377 105 Y HA 0.391 4.941 4.550 0.000 0.000 0.339 105 Y C 0.251 176.129 175.900 -0.038 0.000 1.011 105 Y CA -0.455 57.660 58.100 0.026 0.000 1.093 105 Y CB 1.867 40.330 38.460 0.004 0.000 1.201 105 Y HN 0.435 nan 8.280 nan 0.000 0.455 106 T N 4.975 119.585 114.554 0.092 0.000 2.815 106 T HA 0.439 4.790 4.350 0.000 0.000 0.289 106 T C -0.562 174.143 174.700 0.008 0.000 1.000 106 T CA -0.696 61.426 62.100 0.036 0.000 0.958 106 T CB 0.308 69.188 68.868 0.020 0.000 0.944 106 T HN 0.365 nan 8.240 nan 0.000 0.442 107 L N 3.249 124.467 121.223 -0.009 0.000 2.295 107 L HA 0.572 4.912 4.340 0.000 0.000 0.288 107 L C 0.689 177.532 176.870 -0.046 0.000 1.079 107 L CA -0.775 54.047 54.840 -0.030 0.000 0.830 107 L CB 0.361 42.443 42.059 0.039 0.000 1.200 107 L HN 0.651 nan 8.230 nan 0.000 0.438 108 A N 4.755 127.537 122.820 -0.063 0.000 2.309 108 A HA 0.701 5.022 4.320 0.000 0.000 0.298 108 A C -0.799 176.704 177.584 -0.136 0.000 1.165 108 A CA -0.374 51.612 52.037 -0.084 0.000 0.821 108 A CB 1.133 20.104 19.000 -0.049 0.000 1.102 108 A HN 0.548 nan 8.150 nan 0.000 0.500 109 L N 2.636 123.740 121.223 -0.199 0.000 2.439 109 L HA 0.595 4.936 4.340 0.000 0.000 0.270 109 L C -1.420 175.346 176.870 -0.174 0.000 0.972 109 L CA -0.464 54.214 54.840 -0.271 0.000 0.836 109 L CB 1.863 43.556 42.059 -0.610 0.000 1.255 109 L HN 0.637 nan 8.230 nan 0.000 0.404 110 L N 5.978 127.163 121.223 -0.062 0.000 2.294 110 L HA 0.608 4.949 4.340 0.000 0.000 0.283 110 L C -1.430 175.496 176.870 0.094 0.000 1.015 110 L CA -0.088 54.756 54.840 0.006 0.000 0.831 110 L CB 1.046 43.126 42.059 0.034 0.000 1.217 110 L HN 0.519 nan 8.230 nan 0.000 0.420 111 L N 4.474 125.771 121.223 0.123 0.000 2.296 111 L HA 0.651 4.991 4.340 0.000 0.000 0.286 111 L C -0.005 177.202 176.870 0.562 0.000 1.023 111 L CA -0.280 54.764 54.840 0.340 0.000 0.812 111 L CB 1.545 43.759 42.059 0.258 0.000 1.223 111 L HN 0.596 nan 8.230 nan 0.000 0.421 112 S N 2.461 118.439 115.700 0.463 0.000 2.599 112 S HA 0.456 4.927 4.470 0.000 0.000 0.294 112 S C -1.998 172.466 174.600 -0.227 0.000 1.094 112 S CA -1.084 57.215 58.200 0.164 0.000 0.931 112 S CB 2.342 65.592 63.200 0.083 0.000 1.093 112 S HN 0.345 nan 8.310 nan 0.000 0.488 113 P HA -0.035 nan 4.420 nan 0.000 0.216 113 P C 0.277 177.485 177.300 -0.153 0.000 1.153 113 P CA 1.386 63.926 63.100 -0.933 0.000 0.858 113 P CB 0.087 31.436 31.700 -0.585 0.000 0.789 114 F N -1.613 118.240 119.950 -0.162 0.000 2.708 114 F HA 0.407 4.934 4.527 0.000 0.000 0.300 114 F C 0.570 176.364 175.800 -0.010 0.000 1.118 114 F CA 0.009 57.969 58.000 -0.066 0.000 1.307 114 F CB 0.379 39.284 39.000 -0.157 0.000 0.986 114 F HN -0.246 nan 8.300 nan 0.000 0.522 115 S N 0.010 115.840 115.700 0.218 0.000 2.556 115 S HA 0.565 5.035 4.470 0.000 0.000 0.280 115 S C -1.734 173.012 174.600 0.243 0.000 1.141 115 S CA -0.477 57.836 58.200 0.187 0.000 0.883 115 S CB 0.623 63.873 63.200 0.083 0.000 1.103 115 S HN 0.171 nan 8.310 nan 0.000 0.453 116 Y N -0.129 120.231 120.300 0.100 0.000 2.562 116 Y HA 0.830 5.380 4.550 0.000 0.000 0.345 116 Y C -0.699 175.190 175.900 -0.018 0.000 1.045 116 Y CA -0.918 57.189 58.100 0.011 0.000 1.028 116 Y CB 1.256 39.673 38.460 -0.071 0.000 1.297 116 Y HN 0.389 nan 8.280 nan 0.000 0.463 117 T N 2.184 116.859 114.554 0.201 0.000 2.792 117 T HA 0.428 4.778 4.350 0.000 0.000 0.280 117 T C -0.787 173.987 174.700 0.124 0.000 0.990 117 T CA -0.629 61.536 62.100 0.107 0.000 0.960 117 T CB 1.159 70.059 68.868 0.052 0.000 0.939 117 T HN 0.835 nan 8.240 nan 0.000 0.439 118 T N 2.780 117.407 114.554 0.121 0.000 2.770 118 T HA 0.634 4.984 4.350 0.000 0.000 0.283 118 T C -0.530 174.189 174.700 0.031 0.000 0.988 118 T CA -0.309 61.829 62.100 0.063 0.000 0.957 118 T CB 0.526 69.464 68.868 0.117 0.000 0.930 118 T HN 0.533 nan 8.240 nan 0.000 0.443 119 T N 3.496 118.048 114.554 -0.003 0.000 2.906 119 T HA 0.814 5.165 4.350 0.000 0.000 0.295 119 T C -0.884 173.805 174.700 -0.018 0.000 1.075 119 T CA -0.741 61.359 62.100 -0.001 0.000 1.005 119 T CB 1.696 70.564 68.868 -0.002 0.000 1.136 119 T HN 0.917 nan 8.240 nan 0.000 0.498 120 A N 1.431 124.247 122.820 -0.006 0.000 2.371 120 A HA 0.807 5.127 4.320 0.000 0.000 0.311 120 A C -1.038 176.554 177.584 0.014 0.000 1.068 120 A CA -0.647 51.388 52.037 -0.004 0.000 0.744 120 A CB 1.229 20.230 19.000 0.002 0.000 1.239 120 A HN 0.645 nan 8.150 nan 0.000 0.435 121 V N 2.513 122.433 119.914 0.009 0.000 2.409 121 V HA 0.461 4.581 4.120 0.000 0.000 0.291 121 V C -0.474 175.589 176.094 -0.052 0.000 1.020 121 V CA -0.534 61.760 62.300 -0.011 0.000 0.848 121 V CB 1.495 33.312 31.823 -0.010 0.000 0.990 121 V HN 0.640 nan 8.190 nan 0.000 0.430 122 V N 4.572 124.428 119.914 -0.097 0.000 2.357 122 V HA 0.649 4.769 4.120 0.000 0.000 0.284 122 V C 0.196 176.208 176.094 -0.137 0.000 1.018 122 V CA -0.246 61.917 62.300 -0.228 0.000 0.841 122 V CB 1.616 33.274 31.823 -0.274 0.000 0.991 122 V HN 1.011 nan 8.190 nan 0.000 0.437 123 S N 2.248 117.875 115.700 -0.121 0.000 2.600 123 S HA 0.472 4.942 4.470 0.000 0.000 0.300 123 S C 0.723 175.275 174.600 -0.081 0.000 1.087 123 S CA -0.004 58.152 58.200 -0.073 0.000 0.965 123 S CB 1.937 65.112 63.200 -0.041 0.000 1.089 123 S HN 0.820 nan 8.310 nan 0.000 0.496 124 S N 0.945 116.615 115.700 -0.050 0.000 2.558 124 S HA 0.257 4.727 4.470 0.000 0.000 0.217 124 S C 1.103 175.711 174.600 0.013 0.000 0.975 124 S CA 0.108 58.309 58.200 0.001 0.000 0.912 124 S CB -1.574 61.650 63.200 0.040 0.000 0.776 124 S HN 2.251 nan 8.310 nan 0.000 0.526 125 V N 0.000 119.875 119.914 -0.065 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 125 V CB 0.000 31.691 31.823 -0.220 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556