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 1sn0_1_C DATA FIRST_RESID 11 DATA SEQUENCE PLMVKILDAV KGTPAGSVAL KVSQKTADGG WTQIATGVTD ATGEIHNLIT DATA SEQUENCE EQQFPAGVYR VEFDTKAYWT NQGSTPFHEV AEVVFDAHPE GHRHYTLALL DATA SEQUENCE LSPFSYTTTA VVSSV 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.195 177.300 -0.174 0.000 1.155 11 P CA 0.000 63.113 63.100 0.021 0.000 0.800 11 P CB 0.000 31.796 31.700 0.160 0.000 0.726 12 L N 1.811 122.759 121.223 -0.459 0.000 2.287 12 L HA 0.698 5.038 4.340 -0.000 0.000 0.287 12 L C -0.548 176.169 176.870 -0.255 0.000 1.022 12 L CA -0.292 54.295 54.840 -0.423 0.000 0.814 12 L CB 0.963 42.591 42.059 -0.719 0.000 1.217 12 L HN 0.011 nan 8.230 nan 0.000 0.420 13 M N 5.063 124.566 119.600 -0.162 0.000 2.644 13 M HA 0.736 5.216 4.480 -0.000 0.000 0.304 13 M C -0.959 175.283 176.300 -0.096 0.000 1.215 13 M CA -1.012 54.201 55.300 -0.145 0.000 0.871 13 M CB 2.497 35.017 32.600 -0.133 0.000 1.740 13 M HN 0.417 nan 8.290 nan 0.000 0.464 14 V N -0.318 119.540 119.914 -0.094 0.000 2.962 14 V HA 0.900 5.019 4.120 -0.000 0.000 0.313 14 V C -1.461 174.585 176.094 -0.080 0.000 1.099 14 V CA -0.708 61.569 62.300 -0.037 0.000 0.971 14 V CB 2.141 34.018 31.823 0.090 0.000 1.028 14 V HN 0.835 nan 8.190 nan 0.000 0.430 15 K N 3.661 124.009 120.400 -0.086 0.000 2.668 15 K HA 0.664 4.984 4.320 -0.000 0.000 0.246 15 K C -1.514 175.001 176.600 -0.140 0.000 0.976 15 K CA -0.461 55.766 56.287 -0.100 0.000 0.902 15 K CB 1.063 33.516 32.500 -0.078 0.000 1.172 15 K HN 0.869 nan 8.250 nan 0.000 0.452 16 I N 5.897 126.369 120.570 -0.163 0.000 2.339 16 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 16 I C -0.419 175.579 176.117 -0.198 0.000 0.994 16 I CA -0.928 60.229 61.300 -0.238 0.000 1.191 16 I CB 1.091 38.905 38.000 -0.309 0.000 1.343 16 I HN 0.338 nan 8.210 nan 0.000 0.458 17 L N 5.063 126.185 121.223 -0.168 0.000 2.342 17 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 17 L C -0.403 176.416 176.870 -0.085 0.000 1.008 17 L CA -0.704 54.074 54.840 -0.102 0.000 0.818 17 L CB 2.071 44.100 42.059 -0.049 0.000 1.296 17 L HN 0.536 nan 8.230 nan 0.000 0.427 18 D N 1.649 122.032 120.400 -0.029 0.000 2.373 18 D HA 0.300 4.940 4.640 -0.000 0.000 0.227 18 D C 0.434 176.826 176.300 0.152 0.000 1.091 18 D CA -0.274 53.775 54.000 0.081 0.000 0.840 18 D CB 2.177 43.043 40.800 0.110 0.000 1.060 18 D HN 0.621 nan 8.370 nan 0.000 0.502 19 A N 3.409 126.356 122.820 0.212 0.000 2.206 19 A HA 0.030 4.350 4.320 -0.000 0.000 0.211 19 A C 1.868 179.554 177.584 0.170 0.000 1.158 19 A CA 0.374 52.509 52.037 0.162 0.000 0.761 19 A CB 0.179 19.267 19.000 0.147 0.000 0.801 19 A HN 0.488 nan 8.150 nan 0.000 0.473 20 V N -0.238 119.827 119.914 0.251 0.000 2.426 20 V HA -0.072 4.048 4.120 -0.000 0.000 0.242 20 V C 2.194 178.383 176.094 0.158 0.000 1.036 20 V CA 1.586 64.011 62.300 0.208 0.000 1.044 20 V CB -0.283 31.715 31.823 0.292 0.000 0.688 20 V HN 0.351 nan 8.190 nan 0.000 0.462 21 K N 0.055 120.556 120.400 0.170 0.000 2.314 21 K HA 0.208 4.528 4.320 -0.000 0.000 0.198 21 K C 1.516 178.165 176.600 0.081 0.000 1.045 21 K CA 0.887 57.242 56.287 0.114 0.000 0.988 21 K CB -0.087 32.481 32.500 0.113 0.000 0.783 21 K HN 0.548 nan 8.250 nan 0.000 0.484 22 G N 2.662 111.510 108.800 0.079 0.000 2.198 22 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 22 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 22 G C 0.197 175.120 174.900 0.039 0.000 1.042 22 G CA 0.940 46.071 45.100 0.052 0.000 0.791 22 G HN 0.460 nan 8.290 nan 0.000 0.502 23 T N -3.286 111.293 114.554 0.042 0.000 2.865 23 T HA 0.786 5.136 4.350 -0.000 0.000 0.294 23 T C -3.063 171.642 174.700 0.008 0.000 1.119 23 T CA -1.775 60.341 62.100 0.026 0.000 1.007 23 T CB 3.166 72.053 68.868 0.033 0.000 1.225 23 T HN -0.022 nan 8.240 nan 0.000 0.515 24 P HA 0.379 nan 4.420 nan 0.000 0.269 24 P C -0.941 176.321 177.300 -0.063 0.000 1.217 24 P CA -0.338 62.734 63.100 -0.047 0.000 0.783 24 P CB 0.150 31.827 31.700 -0.038 0.000 0.898 25 A N 2.398 125.116 122.820 -0.169 0.000 2.366 25 A HA 0.571 4.891 4.320 -0.000 0.000 0.322 25 A C 0.706 178.177 177.584 -0.188 0.000 1.397 25 A CA -0.188 51.661 52.037 -0.312 0.000 0.984 25 A CB -0.598 17.916 19.000 -0.810 0.000 1.149 25 A HN 0.576 nan 8.150 nan 0.000 0.540 26 G N 0.319 109.119 108.800 0.001 0.000 2.476 26 G HA2 0.460 4.420 3.960 -0.000 0.000 0.286 26 G HA3 0.460 4.420 3.960 -0.000 0.000 0.286 26 G C 0.489 175.426 174.900 0.062 0.000 1.177 26 G CA 0.222 45.331 45.100 0.016 0.000 0.870 26 G HN 1.411 nan 8.290 nan 0.000 0.528 27 S N -1.891 113.824 115.700 0.025 0.000 3.635 27 S HA -0.187 4.283 4.470 -0.000 0.000 0.328 27 S C 0.291 174.914 174.600 0.039 0.000 1.135 27 S CA 0.530 58.749 58.200 0.031 0.000 0.942 27 S CB -1.599 61.624 63.200 0.039 0.000 0.930 27 S HN 0.787 nan 8.310 nan 0.000 0.512 28 V N 1.480 121.391 119.914 -0.006 0.000 2.406 28 V HA 0.635 4.755 4.120 -0.000 0.000 0.272 28 V C 0.754 176.842 176.094 -0.010 0.000 1.043 28 V CA -0.085 62.203 62.300 -0.020 0.000 0.915 28 V CB 1.080 32.833 31.823 -0.116 0.000 0.988 28 V HN 0.644 nan 8.190 nan 0.000 0.466 29 A N 6.683 129.498 122.820 -0.009 0.000 2.388 29 A HA 0.766 5.086 4.320 -0.000 0.000 0.257 29 A C -0.465 177.069 177.584 -0.083 0.000 1.095 29 A CA -0.152 51.861 52.037 -0.040 0.000 0.791 29 A CB 0.261 19.241 19.000 -0.033 0.000 1.029 29 A HN 1.078 nan 8.150 nan 0.000 0.489 30 L N -0.114 121.017 121.223 -0.152 0.000 2.479 30 L HA 0.889 5.229 4.340 -0.000 0.000 0.255 30 L C -0.656 176.066 176.870 -0.246 0.000 1.026 30 L CA -0.918 53.743 54.840 -0.299 0.000 0.842 30 L CB 1.944 43.659 42.059 -0.573 0.000 1.444 30 L HN 0.728 nan 8.230 nan 0.000 0.409 31 K N 0.519 120.749 120.400 -0.284 0.000 2.498 31 K HA 0.812 5.131 4.320 -0.000 0.000 0.254 31 K C -1.747 174.730 176.600 -0.204 0.000 0.933 31 K CA -0.829 55.341 56.287 -0.195 0.000 0.806 31 K CB 2.616 35.028 32.500 -0.146 0.000 1.301 31 K HN 0.456 nan 8.250 nan 0.000 0.432 32 V N 1.827 121.669 119.914 -0.120 0.000 2.384 32 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 32 V C -0.561 175.546 176.094 0.023 0.000 1.020 32 V CA -0.515 61.758 62.300 -0.044 0.000 0.850 32 V CB 1.436 33.260 31.823 0.001 0.000 0.987 32 V HN 0.887 nan 8.190 nan 0.000 0.436 33 S N 3.631 119.351 115.700 0.033 0.000 2.566 33 S HA 0.597 5.067 4.470 -0.000 0.000 0.298 33 S C -0.790 173.940 174.600 0.216 0.000 1.083 33 S CA -0.639 57.620 58.200 0.099 0.000 0.978 33 S CB 2.043 65.238 63.200 -0.008 0.000 1.073 33 S HN 0.793 nan 8.310 nan 0.000 0.491 34 Q N 1.564 121.464 119.800 0.167 0.000 2.333 34 Q HA 0.392 4.732 4.340 -0.000 0.000 0.267 34 Q C -1.074 174.857 176.000 -0.115 0.000 1.012 34 Q CA -0.685 55.013 55.803 -0.175 0.000 0.824 34 Q CB 1.171 29.741 28.738 -0.279 0.000 1.290 34 Q HN 0.534 nan 8.270 nan 0.000 0.449 35 K N 2.043 122.192 120.400 -0.417 0.000 2.368 35 K HA 0.114 4.434 4.320 -0.000 0.000 0.282 35 K C -0.299 176.005 176.600 -0.493 0.000 1.035 35 K CA 0.130 55.949 56.287 -0.779 0.000 0.973 35 K CB 0.625 32.602 32.500 -0.872 0.000 0.957 35 K HN 0.728 nan 8.250 nan 0.000 0.474 36 T N 0.663 114.945 114.554 -0.454 0.000 2.927 36 T HA 0.372 4.721 4.350 -0.000 0.000 0.281 36 T C 1.394 175.936 174.700 -0.263 0.000 0.998 36 T CA -0.365 61.565 62.100 -0.284 0.000 1.019 36 T CB 1.659 70.403 68.868 -0.207 0.000 1.061 36 T HN 0.565 nan 8.240 nan 0.000 0.518 37 A N 1.806 124.516 122.820 -0.184 0.000 1.896 37 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 37 A C 1.878 179.372 177.584 -0.151 0.000 1.206 37 A CA 2.257 54.205 52.037 -0.149 0.000 0.647 37 A CB -1.278 17.658 19.000 -0.107 0.000 0.828 37 A HN 1.018 nan 8.150 nan 0.000 0.455 38 D N -1.680 118.634 120.400 -0.143 0.000 2.338 38 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 38 D C 1.084 177.290 176.300 -0.158 0.000 1.095 38 D CA 1.025 54.950 54.000 -0.125 0.000 0.888 38 D CB -0.743 40.000 40.800 -0.095 0.000 0.899 38 D HN 1.081 nan 8.370 nan 0.000 0.525 39 G N -0.702 107.958 108.800 -0.233 0.000 2.157 39 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.248 39 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.248 39 G C 0.584 175.235 174.900 -0.414 0.000 0.979 39 G CA 0.027 44.947 45.100 -0.300 0.000 0.650 39 G HN 0.793 nan 8.290 nan 0.000 0.529 40 G N -1.377 107.195 108.800 -0.381 0.000 2.532 40 G HA2 0.571 4.531 3.960 -0.000 0.000 0.291 40 G HA3 0.571 4.531 3.960 -0.000 0.000 0.291 40 G C -0.498 174.037 174.900 -0.608 0.000 1.349 40 G CA -0.807 44.080 45.100 -0.355 0.000 1.038 40 G HN 0.369 nan 8.290 nan 0.000 0.518 41 W N -1.802 119.458 121.300 -0.067 0.000 2.844 41 W HA 0.584 5.244 4.660 -0.000 0.000 0.340 41 W C -0.093 176.384 176.519 -0.070 0.000 1.093 41 W CA -0.602 56.695 57.345 -0.080 0.000 1.212 41 W CB 2.516 31.935 29.460 -0.067 0.000 1.422 41 W HN 0.518 nan 8.180 nan 0.000 0.515 42 T N 2.331 116.994 114.554 0.181 0.000 2.848 42 T HA 0.229 4.579 4.350 -0.000 0.000 0.285 42 T C -0.867 173.892 174.700 0.098 0.000 0.995 42 T CA -0.559 61.597 62.100 0.093 0.000 0.970 42 T CB 1.111 69.994 68.868 0.025 0.000 0.976 42 T HN 0.467 nan 8.240 nan 0.000 0.441 43 Q N 4.127 123.966 119.800 0.065 0.000 2.296 43 Q HA 0.336 4.676 4.340 -0.000 0.000 0.262 43 Q C 0.976 177.004 176.000 0.046 0.000 0.981 43 Q CA -0.135 55.694 55.803 0.043 0.000 0.905 43 Q CB 0.477 29.224 28.738 0.015 0.000 1.186 43 Q HN 0.844 nan 8.270 nan 0.000 0.399 44 I N 0.502 121.109 120.570 0.061 0.000 4.139 44 I HA 0.598 4.768 4.170 -0.000 0.000 0.320 44 I C 0.128 176.270 176.117 0.042 0.000 1.290 44 I CA -0.259 61.084 61.300 0.071 0.000 1.253 44 I CB 0.854 38.936 38.000 0.137 0.000 1.122 44 I HN 0.414 nan 8.210 nan 0.000 0.421 45 A N 0.961 123.790 122.820 0.016 0.000 2.599 45 A HA 0.704 5.023 4.320 -0.000 0.000 0.294 45 A C -0.415 177.142 177.584 -0.045 0.000 1.055 45 A CA 0.075 52.104 52.037 -0.014 0.000 0.683 45 A CB 0.896 19.883 19.000 -0.022 0.000 1.278 45 A HN 0.311 nan 8.150 nan 0.000 0.412 46 T N -1.390 113.133 114.554 -0.052 0.000 2.901 46 T HA 0.980 5.329 4.350 -0.000 0.000 0.293 46 T C 0.051 174.708 174.700 -0.072 0.000 1.084 46 T CA -0.176 61.880 62.100 -0.073 0.000 1.008 46 T CB 1.763 70.595 68.868 -0.060 0.000 1.170 46 T HN 2.476 nan 8.240 nan 0.000 0.509 47 G N -0.583 108.167 108.800 -0.084 0.000 2.430 47 G HA2 0.554 4.514 3.960 -0.000 0.000 0.300 47 G HA3 0.554 4.514 3.960 -0.000 0.000 0.300 47 G C -2.127 172.731 174.900 -0.070 0.000 1.330 47 G CA -0.494 44.563 45.100 -0.071 0.000 0.813 47 G HN 1.090 nan 8.290 nan 0.000 0.487 48 V N 0.699 120.581 119.914 -0.054 0.000 2.733 48 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 48 V C 0.540 176.610 176.094 -0.039 0.000 1.084 48 V CA -0.281 61.994 62.300 -0.041 0.000 0.905 48 V CB 1.781 33.588 31.823 -0.025 0.000 1.010 48 V HN 1.348 nan 8.190 nan 0.000 0.424 49 T N 0.569 115.100 114.554 -0.038 0.000 2.932 49 T HA 0.305 4.654 4.350 -0.000 0.000 0.312 49 T C -0.026 174.657 174.700 -0.027 0.000 1.071 49 T CA -0.453 61.619 62.100 -0.046 0.000 1.128 49 T CB 0.683 69.515 68.868 -0.060 0.000 0.984 49 T HN 0.828 nan 8.240 nan 0.000 0.549 50 D N 1.539 121.927 120.400 -0.020 0.000 2.440 50 D HA 0.431 5.071 4.640 -0.000 0.000 0.269 50 D C 1.530 177.831 176.300 0.001 0.000 1.249 50 D CA -0.378 53.625 54.000 0.006 0.000 1.055 50 D CB -0.102 40.723 40.800 0.042 0.000 1.104 50 D HN 0.580 nan 8.370 nan 0.000 0.561 51 A N -1.024 121.804 122.820 0.013 0.000 2.125 51 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 51 A C 1.840 179.427 177.584 0.005 0.000 1.156 51 A CA 1.882 53.925 52.037 0.011 0.000 0.671 51 A CB -1.231 17.778 19.000 0.014 0.000 0.794 51 A HN 0.704 nan 8.150 nan 0.000 0.459 52 T N -4.434 110.126 114.554 0.010 0.000 3.144 52 T HA 0.400 4.750 4.350 -0.000 0.000 0.249 52 T C 1.231 175.915 174.700 -0.027 0.000 1.089 52 T CA 0.956 63.059 62.100 0.005 0.000 0.989 52 T CB -0.242 68.648 68.868 0.037 0.000 0.992 52 T HN 1.630 nan 8.240 nan 0.000 0.540 53 G N 0.936 109.708 108.800 -0.047 0.000 2.198 53 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 53 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 53 G C -0.332 174.509 174.900 -0.097 0.000 1.025 53 G CA 0.316 45.364 45.100 -0.086 0.000 0.769 53 G HN 0.691 nan 8.290 nan 0.000 0.507 54 E N -1.207 118.928 120.200 -0.108 0.000 2.339 54 E HA 0.781 5.131 4.350 -0.000 0.000 0.262 54 E C -0.273 176.175 176.600 -0.253 0.000 0.934 54 E CA -1.140 55.137 56.400 -0.206 0.000 0.802 54 E CB 1.926 31.447 29.700 -0.297 0.000 1.275 54 E HN 0.204 nan 8.360 nan 0.000 0.427 55 I N 1.598 121.957 120.570 -0.351 0.000 2.500 55 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 55 I C -1.043 174.847 176.117 -0.378 0.000 1.063 55 I CA -0.625 60.510 61.300 -0.275 0.000 1.062 55 I CB 1.290 39.197 38.000 -0.154 0.000 1.223 55 I HN 0.432 nan 8.210 nan 0.000 0.435 56 H N 5.645 124.685 119.070 -0.051 0.000 2.487 56 H HA 0.334 4.890 4.556 0.000 0.000 0.333 56 H C -0.040 175.254 175.328 -0.057 0.000 1.114 56 H CA -0.253 55.762 56.048 -0.056 0.000 1.310 56 H CB 0.626 30.360 29.762 -0.045 0.000 1.462 56 H HN 0.486 nan 8.280 nan 0.000 0.516 57 N N 1.611 120.335 118.700 0.041 0.000 2.727 57 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 57 N C 0.648 176.138 175.510 -0.034 0.000 1.040 57 N CA 0.272 53.322 53.050 -0.001 0.000 0.712 57 N CB -1.032 37.467 38.487 0.020 0.000 0.912 57 N HN 0.445 nan 8.380 nan 0.000 0.545 58 L N 0.104 121.281 121.223 -0.077 0.000 2.027 58 L HA 0.195 4.534 4.340 -0.000 0.000 0.206 58 L C 1.192 178.014 176.870 -0.079 0.000 1.074 58 L CA 1.676 56.461 54.840 -0.093 0.000 0.745 58 L CB 0.005 41.980 42.059 -0.140 0.000 0.898 58 L HN 0.518 nan 8.230 nan 0.000 0.433 59 I N -5.187 115.325 120.570 -0.097 0.000 3.191 59 I HA 0.516 4.686 4.170 -0.000 0.000 0.313 59 I C -0.382 175.711 176.117 -0.041 0.000 1.193 59 I CA -0.455 60.810 61.300 -0.058 0.000 0.968 59 I CB 1.725 39.683 38.000 -0.070 0.000 1.262 59 I HN 0.012 nan 8.210 nan 0.000 0.456 60 T N -1.377 113.187 114.554 0.016 0.000 2.948 60 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 60 T C 0.611 175.370 174.700 0.099 0.000 1.019 60 T CA -0.315 61.811 62.100 0.043 0.000 1.013 60 T CB 1.865 70.762 68.868 0.048 0.000 1.117 60 T HN 0.720 nan 8.240 nan 0.000 0.533 61 E N 0.148 120.417 120.200 0.116 0.000 2.085 61 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 61 E C 2.216 178.913 176.600 0.162 0.000 0.994 61 E CA 1.316 57.817 56.400 0.168 0.000 0.801 61 E CB -0.219 29.563 29.700 0.137 0.000 0.743 61 E HN 0.495 nan 8.360 nan 0.000 0.453 62 Q N -0.043 119.825 119.800 0.114 0.000 2.297 62 Q HA -0.088 4.251 4.340 -0.000 0.000 0.204 62 Q C 1.732 177.800 176.000 0.114 0.000 0.962 62 Q CA 0.952 56.812 55.803 0.095 0.000 0.879 62 Q CB 0.077 28.855 28.738 0.066 0.000 0.947 62 Q HN 0.426 nan 8.270 nan 0.000 0.462 63 Q N -1.271 118.613 119.800 0.140 0.000 2.425 63 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 63 Q C -0.467 175.699 176.000 0.277 0.000 0.933 63 Q CA -0.032 55.868 55.803 0.162 0.000 0.939 63 Q CB 0.400 29.213 28.738 0.125 0.000 1.044 63 Q HN 0.054 nan 8.270 nan 0.000 0.513 64 F N 2.176 122.162 119.950 0.059 0.000 2.471 64 F HA 0.418 4.945 4.527 -0.000 0.000 0.318 64 F C -2.506 173.336 175.800 0.070 0.000 1.308 64 F CA -2.983 55.029 58.000 0.020 0.000 1.162 64 F CB 0.922 39.875 39.000 -0.078 0.000 1.383 64 F HN -0.063 nan 8.300 nan 0.000 0.552 65 P HA 0.340 nan 4.420 nan 0.000 0.281 65 P C -0.513 176.714 177.300 -0.121 0.000 1.264 65 P CA -0.433 62.635 63.100 -0.053 0.000 0.824 65 P CB 1.079 32.785 31.700 0.011 0.000 1.092 66 A N 0.523 123.288 122.820 -0.092 0.000 2.586 66 A HA 0.450 4.769 4.320 -0.000 0.000 0.231 66 A C 0.825 178.362 177.584 -0.079 0.000 1.055 66 A CA 1.310 53.301 52.037 -0.077 0.000 0.756 66 A CB -1.363 17.659 19.000 0.035 0.000 0.988 66 A HN 0.942 nan 8.150 nan 0.000 0.509 67 G N -0.826 107.903 108.800 -0.118 0.000 2.368 67 G HA2 0.431 4.391 3.960 -0.000 0.000 0.302 67 G HA3 0.431 4.391 3.960 -0.000 0.000 0.302 67 G C -1.183 173.549 174.900 -0.279 0.000 1.329 67 G CA -0.302 44.666 45.100 -0.220 0.000 0.935 67 G HN 1.305 nan 8.290 nan 0.000 0.590 68 V N 0.831 120.522 119.914 -0.373 0.000 2.465 68 V HA 0.619 4.739 4.120 -0.000 0.000 0.279 68 V C -0.552 175.274 176.094 -0.447 0.000 1.045 68 V CA -0.154 61.960 62.300 -0.310 0.000 0.938 68 V CB 0.651 32.348 31.823 -0.209 0.000 0.986 68 V HN 0.576 nan 8.190 nan 0.000 0.467 69 Y N 3.506 123.543 120.300 -0.438 0.000 2.562 69 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 69 Y C 0.251 176.011 175.900 -0.234 0.000 1.025 69 Y CA -1.015 56.896 58.100 -0.316 0.000 1.082 69 Y CB 1.702 39.842 38.460 -0.533 0.000 1.264 69 Y HN 0.472 nan 8.280 nan 0.000 0.478 70 R N 1.345 121.858 120.500 0.021 0.000 2.532 70 R HA 0.747 5.087 4.340 -0.000 0.000 0.297 70 R C -2.403 173.841 176.300 -0.094 0.000 0.984 70 R CA -0.592 55.403 56.100 -0.176 0.000 0.884 70 R CB 1.412 31.195 30.300 -0.861 0.000 1.182 70 R HN 0.580 nan 8.270 nan 0.000 0.442 71 V N 4.268 124.183 119.914 0.003 0.000 2.378 71 V HA 0.321 4.441 4.120 -0.000 0.000 0.288 71 V C -0.369 175.575 176.094 -0.251 0.000 1.016 71 V CA -0.692 61.518 62.300 -0.150 0.000 0.840 71 V CB 1.579 33.336 31.823 -0.110 0.000 0.994 71 V HN 0.778 nan 8.190 nan 0.000 0.431 72 E N 4.282 124.270 120.200 -0.353 0.000 2.156 72 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 72 E C -1.480 174.883 176.600 -0.395 0.000 0.965 72 E CA -0.365 55.882 56.400 -0.255 0.000 0.789 72 E CB 1.766 31.345 29.700 -0.201 0.000 1.098 72 E HN 0.508 nan 8.360 nan 0.000 0.397 73 F N 1.395 121.261 119.950 -0.141 0.000 2.458 73 F HA 0.135 4.661 4.527 -0.000 0.000 0.336 73 F C 0.610 176.329 175.800 -0.134 0.000 1.114 73 F CA -0.968 56.939 58.000 -0.156 0.000 0.987 73 F CB 1.201 40.070 39.000 -0.219 0.000 1.130 73 F HN 0.291 nan 8.300 nan 0.000 0.458 74 D N 2.112 122.542 120.400 0.050 0.000 2.558 74 D HA 0.040 4.680 4.640 -0.000 0.000 0.221 74 D C 1.334 177.663 176.300 0.048 0.000 1.143 74 D CA 0.110 54.128 54.000 0.031 0.000 1.010 74 D CB 0.410 41.215 40.800 0.008 0.000 1.068 74 D HN 0.668 nan 8.370 nan 0.000 0.511 75 T N -0.343 114.242 114.554 0.052 0.000 2.985 75 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 75 T C 1.799 176.625 174.700 0.211 0.000 1.076 75 T CA 0.579 62.719 62.100 0.067 0.000 1.135 75 T CB 0.112 69.019 68.868 0.065 0.000 0.890 75 T HN 0.216 nan 8.240 nan 0.000 0.480 76 K N 1.395 121.912 120.400 0.194 0.000 2.032 76 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 76 K C 2.628 179.329 176.600 0.167 0.000 1.048 76 K CA 1.302 57.713 56.287 0.206 0.000 0.927 76 K CB -0.592 31.976 32.500 0.112 0.000 0.712 76 K HN 0.421 nan 8.250 nan 0.000 0.441 77 A N 0.236 123.117 122.820 0.103 0.000 1.902 77 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 77 A C 2.034 179.645 177.584 0.045 0.000 1.181 77 A CA 1.448 53.523 52.037 0.064 0.000 0.623 77 A CB -0.875 18.150 19.000 0.041 0.000 0.818 77 A HN 0.573 nan 8.150 nan 0.000 0.443 78 Y N -0.961 119.278 120.300 -0.101 0.000 2.128 78 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 78 Y C 2.132 177.882 175.900 -0.250 0.000 1.154 78 Y CA 1.994 59.946 58.100 -0.247 0.000 1.149 78 Y CB -0.530 37.664 38.460 -0.443 0.000 0.976 78 Y HN 0.465 nan 8.280 nan 0.000 0.505 79 W N 0.014 121.344 121.300 0.049 0.000 2.381 79 W HA -0.170 4.489 4.660 -0.000 0.000 0.301 79 W C 2.545 179.023 176.519 -0.069 0.000 1.205 79 W CA 1.641 58.972 57.345 -0.025 0.000 1.285 79 W CB -0.762 28.759 29.460 0.102 0.000 1.133 79 W HN -0.090 nan 8.180 nan 0.000 0.521 80 T N 0.235 114.896 114.554 0.178 0.000 2.665 80 T HA -0.298 4.051 4.350 -0.000 0.000 0.268 80 T C 1.433 176.142 174.700 0.015 0.000 1.035 80 T CA 1.836 63.989 62.100 0.090 0.000 1.151 80 T CB -0.692 68.216 68.868 0.067 0.000 0.862 80 T HN 0.068 nan 8.240 nan 0.000 0.438 81 N N 0.653 119.319 118.700 -0.056 0.000 2.309 81 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 81 N C 1.775 177.207 175.510 -0.129 0.000 1.018 81 N CA 0.829 53.821 53.050 -0.096 0.000 0.876 81 N CB -0.196 38.215 38.487 -0.126 0.000 0.972 81 N HN 0.294 nan 8.380 nan 0.000 0.434 82 Q N -1.030 118.659 119.800 -0.187 0.000 2.444 82 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 82 Q C 0.735 176.742 176.000 0.012 0.000 0.948 82 Q CA 0.661 56.381 55.803 -0.139 0.000 0.946 82 Q CB -0.008 28.591 28.738 -0.230 0.000 1.027 82 Q HN 0.398 nan 8.270 nan 0.000 0.513 83 G N -1.053 107.770 108.800 0.038 0.000 2.157 83 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.248 83 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.248 83 G C 0.104 175.062 174.900 0.096 0.000 0.979 83 G CA 0.302 45.438 45.100 0.058 0.000 0.650 83 G HN 0.286 nan 8.290 nan 0.000 0.529 84 S N 0.184 115.981 115.700 0.161 0.000 2.651 84 S HA 0.750 5.220 4.470 -0.000 0.000 0.291 84 S C 0.294 174.986 174.600 0.152 0.000 1.141 84 S CA 0.187 58.480 58.200 0.155 0.000 1.027 84 S CB 1.693 65.003 63.200 0.185 0.000 1.043 84 S HN 0.934 nan 8.310 nan 0.000 0.530 85 T N 1.615 116.238 114.554 0.115 0.000 2.756 85 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 85 T C -2.684 172.065 174.700 0.082 0.000 0.985 85 T CA -1.693 60.476 62.100 0.114 0.000 0.955 85 T CB 0.862 69.801 68.868 0.118 0.000 0.930 85 T HN 0.308 nan 8.240 nan 0.000 0.451 86 P HA 0.364 nan 4.420 nan 0.000 0.283 86 P C 0.239 177.323 177.300 -0.359 0.000 1.278 86 P CA -0.945 62.044 63.100 -0.185 0.000 0.834 86 P CB 1.274 33.005 31.700 0.050 0.000 1.150 87 F N 0.644 120.074 119.950 -0.866 0.000 2.147 87 F HA 0.078 4.605 4.527 -0.000 0.000 0.291 87 F C 0.898 176.417 175.800 -0.469 0.000 1.093 87 F CA 0.912 58.337 58.000 -0.957 0.000 1.263 87 F CB -0.848 37.334 39.000 -1.363 0.000 1.036 87 F HN 0.277 nan 8.300 nan 0.000 0.481 88 H N 0.102 119.070 119.070 -0.170 0.000 2.652 88 H HA 0.173 4.729 4.556 -0.000 0.000 0.349 88 H C 1.046 176.321 175.328 -0.090 0.000 1.099 88 H CA 0.354 56.328 56.048 -0.124 0.000 1.417 88 H CB 1.057 30.970 29.762 0.252 0.000 1.457 88 H HN 0.107 nan 8.280 nan 0.000 0.568 89 E N 1.529 121.728 120.200 -0.001 0.000 2.299 89 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 89 E C -0.387 176.246 176.600 0.054 0.000 0.998 89 E CA 0.270 56.668 56.400 -0.004 0.000 0.851 89 E CB 0.548 30.220 29.700 -0.047 0.000 0.795 89 E HN 0.285 nan 8.360 nan 0.000 0.492 90 V N -1.381 118.591 119.914 0.097 0.000 3.279 90 V HA 0.647 4.766 4.120 -0.000 0.000 0.281 90 V C -2.023 174.103 176.094 0.054 0.000 1.601 90 V CA -0.424 61.913 62.300 0.062 0.000 1.044 90 V CB 1.682 33.520 31.823 0.025 0.000 1.205 90 V HN 0.005 nan 8.190 nan 0.000 0.464 91 A N 3.049 125.830 122.820 -0.065 0.000 2.291 91 A HA 0.882 5.202 4.320 -0.000 0.000 0.311 91 A C -0.666 176.922 177.584 0.007 0.000 1.224 91 A CA -0.468 51.407 52.037 -0.269 0.000 0.821 91 A CB 0.902 19.321 19.000 -0.968 0.000 1.172 91 A HN 0.822 nan 8.150 nan 0.000 0.494 92 E N 1.172 121.422 120.200 0.083 0.000 2.171 92 E HA 0.530 4.879 4.350 -0.000 0.000 0.271 92 E C -1.208 175.491 176.600 0.165 0.000 0.916 92 E CA -0.703 55.755 56.400 0.097 0.000 0.774 92 E CB 2.459 32.179 29.700 0.033 0.000 1.128 92 E HN 0.347 nan 8.360 nan 0.000 0.403 93 V N 3.814 123.851 119.914 0.205 0.000 2.350 93 V HA 0.296 4.416 4.120 -0.000 0.000 0.285 93 V C -0.635 175.661 176.094 0.336 0.000 1.014 93 V CA -0.737 61.725 62.300 0.271 0.000 0.831 93 V CB 1.518 33.529 31.823 0.313 0.000 1.000 93 V HN 0.410 nan 8.190 nan 0.000 0.433 94 V N 6.858 126.967 119.914 0.326 0.000 2.487 94 V HA 0.729 4.849 4.120 -0.000 0.000 0.298 94 V C -0.592 175.743 176.094 0.401 0.000 1.028 94 V CA -0.546 61.934 62.300 0.300 0.000 0.860 94 V CB 1.334 33.278 31.823 0.201 0.000 0.991 94 V HN 0.812 nan 8.190 nan 0.000 0.427 95 F N 1.122 121.168 119.950 0.160 0.000 2.678 95 F HA 0.678 5.205 4.527 -0.000 0.000 0.308 95 F C -0.991 174.864 175.800 0.091 0.000 1.118 95 F CA -1.369 56.704 58.000 0.123 0.000 0.959 95 F CB 1.216 40.284 39.000 0.114 0.000 1.305 95 F HN 0.311 nan 8.300 nan 0.000 0.443 96 D N 2.209 122.674 120.400 0.107 0.000 2.317 96 D HA 0.508 5.148 4.640 -0.000 0.000 0.252 96 D C -0.365 175.815 176.300 -0.200 0.000 1.174 96 D CA 0.267 54.203 54.000 -0.106 0.000 0.866 96 D CB 1.735 42.499 40.800 -0.060 0.000 1.127 96 D HN 0.914 nan 8.370 nan 0.000 0.467 97 A N 3.025 125.621 122.820 -0.373 0.000 2.317 97 A HA 0.497 4.817 4.320 -0.000 0.000 0.327 97 A C -0.745 176.524 177.584 -0.525 0.000 1.178 97 A CA -0.650 51.106 52.037 -0.467 0.000 0.817 97 A CB 0.410 18.973 19.000 -0.728 0.000 1.189 97 A HN 0.666 nan 8.150 nan 0.000 0.489 98 H N 2.832 121.994 119.070 0.153 0.000 2.448 98 H HA 0.308 4.863 4.556 -0.000 0.000 0.237 98 H C -2.347 173.118 175.328 0.229 0.000 1.391 98 H CA -1.527 54.608 56.048 0.145 0.000 1.477 98 H CB 0.911 30.770 29.762 0.162 0.000 1.520 98 H HN 0.468 nan 8.280 nan 0.000 0.502 99 P HA 0.030 nan 4.420 nan 0.000 0.253 99 P C -0.551 176.852 177.300 0.171 0.000 1.508 99 P CA -0.224 63.048 63.100 0.286 0.000 0.883 99 P CB 0.003 31.822 31.700 0.198 0.000 1.519 100 E N 0.716 120.997 120.200 0.135 0.000 2.290 100 E HA 0.464 4.813 4.350 -0.000 0.000 0.277 100 E C 1.433 178.050 176.600 0.028 0.000 1.035 100 E CA 0.406 56.845 56.400 0.065 0.000 0.873 100 E CB -0.148 29.585 29.700 0.056 0.000 1.029 100 E HN 0.221 nan 8.360 nan 0.000 0.419 101 G N 2.693 111.466 108.800 -0.045 0.000 2.601 101 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 101 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 101 G C 0.271 175.016 174.900 -0.257 0.000 1.171 101 G CA -0.231 44.771 45.100 -0.163 0.000 1.009 101 G HN 0.681 nan 8.290 nan 0.000 0.589 102 H N 1.184 120.220 119.070 -0.057 0.000 2.575 102 H HA 0.159 4.715 4.556 -0.000 0.000 0.267 102 H C 1.719 176.887 175.328 -0.267 0.000 0.966 102 H CA 0.433 56.379 56.048 -0.170 0.000 1.165 102 H CB 0.333 29.988 29.762 -0.178 0.000 1.433 102 H HN 0.443 nan 8.280 nan 0.000 0.544 103 R N 2.005 122.506 120.500 0.001 0.000 2.614 103 R HA -0.088 4.252 4.340 -0.000 0.000 0.335 103 R C -0.801 175.556 176.300 0.094 0.000 0.859 103 R CA 0.474 56.575 56.100 0.002 0.000 1.123 103 R CB -0.319 30.031 30.300 0.084 0.000 0.887 103 R HN 0.414 nan 8.270 nan 0.000 0.407 104 H N 2.548 121.625 119.070 0.012 0.000 2.499 104 H HA 0.256 4.812 4.556 -0.000 0.000 0.340 104 H C -1.080 174.182 175.328 -0.109 0.000 1.148 104 H CA -0.912 55.169 56.048 0.055 0.000 1.215 104 H CB 1.294 31.075 29.762 0.031 0.000 1.529 104 H HN 0.450 nan 8.280 nan 0.000 0.510 105 Y N 0.869 121.253 120.300 0.140 0.000 2.341 105 Y HA 0.253 4.803 4.550 -0.000 0.000 0.338 105 Y C -0.085 175.773 175.900 -0.070 0.000 0.965 105 Y CA -0.650 57.466 58.100 0.026 0.000 1.108 105 Y CB 2.030 40.508 38.460 0.031 0.000 1.180 105 Y HN 0.522 nan 8.280 nan 0.000 0.458 106 T N 5.368 119.942 114.554 0.033 0.000 2.770 106 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 106 T C -0.428 174.246 174.700 -0.043 0.000 0.988 106 T CA -0.682 61.405 62.100 -0.021 0.000 0.957 106 T CB 0.357 69.205 68.868 -0.032 0.000 0.930 106 T HN 0.373 nan 8.240 nan 0.000 0.443 107 L N 3.188 124.378 121.223 -0.054 0.000 2.259 107 L HA 0.596 4.935 4.340 -0.000 0.000 0.288 107 L C 0.598 177.422 176.870 -0.077 0.000 1.051 107 L CA -0.874 53.927 54.840 -0.064 0.000 0.824 107 L CB 0.538 42.599 42.059 0.004 0.000 1.206 107 L HN 0.653 nan 8.230 nan 0.000 0.429 108 A N 4.638 127.404 122.820 -0.089 0.000 2.301 108 A HA 0.675 4.995 4.320 -0.000 0.000 0.298 108 A C -0.800 176.693 177.584 -0.153 0.000 1.185 108 A CA -0.367 51.606 52.037 -0.106 0.000 0.830 108 A CB 1.041 19.999 19.000 -0.070 0.000 1.112 108 A HN 0.562 nan 8.150 nan 0.000 0.508 109 L N 3.161 124.252 121.223 -0.220 0.000 2.404 109 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 109 L C -1.393 175.361 176.870 -0.193 0.000 0.980 109 L CA -0.528 54.138 54.840 -0.290 0.000 0.836 109 L CB 1.729 43.403 42.059 -0.642 0.000 1.238 109 L HN 0.623 nan 8.230 nan 0.000 0.408 110 L N 6.077 127.251 121.223 -0.081 0.000 2.280 110 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 110 L C -1.383 175.532 176.870 0.075 0.000 1.023 110 L CA -0.056 54.777 54.840 -0.010 0.000 0.819 110 L CB 1.047 43.118 42.059 0.019 0.000 1.212 110 L HN 0.565 nan 8.230 nan 0.000 0.420 111 L N 4.564 125.852 121.223 0.107 0.000 2.307 111 L HA 0.662 5.002 4.340 -0.000 0.000 0.284 111 L C -0.073 177.129 176.870 0.553 0.000 1.023 111 L CA -0.297 54.739 54.840 0.327 0.000 0.810 111 L CB 1.673 43.884 42.059 0.253 0.000 1.231 111 L HN 0.607 nan 8.230 nan 0.000 0.423 112 S N 2.197 118.173 115.700 0.461 0.000 2.599 112 S HA 0.456 4.926 4.470 -0.000 0.000 0.294 112 S C -2.056 172.390 174.600 -0.256 0.000 1.094 112 S CA -1.088 57.215 58.200 0.172 0.000 0.931 112 S CB 2.293 65.546 63.200 0.088 0.000 1.093 112 S HN 0.348 nan 8.310 nan 0.000 0.488 113 P HA -0.017 nan 4.420 nan 0.000 0.216 113 P C 0.218 177.366 177.300 -0.253 0.000 1.150 113 P CA 1.344 63.848 63.100 -0.994 0.000 0.843 113 P CB 0.076 31.401 31.700 -0.624 0.000 0.787 114 F N -1.709 118.145 119.950 -0.159 0.000 2.735 114 F HA 0.396 4.923 4.527 -0.000 0.000 0.304 114 F C 0.626 176.447 175.800 0.033 0.000 1.119 114 F CA -0.022 57.946 58.000 -0.053 0.000 1.280 114 F CB 0.458 39.364 39.000 -0.157 0.000 0.994 114 F HN -0.251 nan 8.300 nan 0.000 0.520 115 S N 0.019 115.868 115.700 0.248 0.000 2.556 115 S HA 0.583 5.053 4.470 -0.000 0.000 0.280 115 S C -1.725 173.000 174.600 0.208 0.000 1.141 115 S CA -0.480 57.835 58.200 0.192 0.000 0.883 115 S CB 0.677 63.929 63.200 0.087 0.000 1.103 115 S HN 0.174 nan 8.310 nan 0.000 0.453 116 Y N -0.263 120.052 120.300 0.025 0.000 2.588 116 Y HA 0.838 5.387 4.550 -0.000 0.000 0.343 116 Y C -0.725 175.147 175.900 -0.047 0.000 1.065 116 Y CA -0.924 57.157 58.100 -0.031 0.000 1.038 116 Y CB 1.352 39.751 38.460 -0.101 0.000 1.297 116 Y HN 0.412 nan 8.280 nan 0.000 0.467 117 T N 1.948 116.602 114.554 0.167 0.000 2.809 117 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 117 T C -0.892 173.865 174.700 0.095 0.000 0.992 117 T CA -0.654 61.493 62.100 0.078 0.000 0.957 117 T CB 1.183 70.072 68.868 0.035 0.000 0.942 117 T HN 0.837 nan 8.240 nan 0.000 0.439 118 T N 2.988 117.599 114.554 0.096 0.000 2.756 118 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 118 T C -0.414 174.296 174.700 0.018 0.000 0.985 118 T CA -0.280 61.847 62.100 0.045 0.000 0.955 118 T CB 0.386 69.313 68.868 0.098 0.000 0.930 118 T HN 0.528 nan 8.240 nan 0.000 0.451 119 T N 3.641 118.185 114.554 -0.016 0.000 2.924 119 T HA 0.812 5.162 4.350 -0.000 0.000 0.291 119 T C -0.783 173.897 174.700 -0.033 0.000 1.045 119 T CA -0.748 61.344 62.100 -0.014 0.000 1.015 119 T CB 1.679 70.537 68.868 -0.017 0.000 1.103 119 T HN 0.882 nan 8.240 nan 0.000 0.496 120 A N 1.426 124.232 122.820 -0.023 0.000 2.371 120 A HA 0.768 5.088 4.320 -0.000 0.000 0.311 120 A C -0.998 176.571 177.584 -0.025 0.000 1.068 120 A CA -0.643 51.374 52.037 -0.035 0.000 0.744 120 A CB 1.184 20.169 19.000 -0.026 0.000 1.239 120 A HN 0.643 nan 8.150 nan 0.000 0.435 121 V N 2.938 122.831 119.914 -0.036 0.000 2.378 121 V HA 0.444 4.564 4.120 -0.000 0.000 0.288 121 V C -0.541 175.500 176.094 -0.090 0.000 1.016 121 V CA -0.455 61.818 62.300 -0.045 0.000 0.840 121 V CB 1.357 33.158 31.823 -0.036 0.000 0.994 121 V HN 0.634 nan 8.190 nan 0.000 0.431 122 V N 4.447 124.283 119.914 -0.130 0.000 2.350 122 V HA 0.423 4.542 4.120 -0.000 0.000 0.285 122 V C 0.461 176.445 176.094 -0.183 0.000 1.014 122 V CA -0.493 61.636 62.300 -0.285 0.000 0.831 122 V CB 1.895 33.508 31.823 -0.350 0.000 1.000 122 V HN 0.972 nan 8.190 nan 0.000 0.433 123 S N 3.809 119.413 115.700 -0.159 0.000 2.580 123 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 123 S C 0.551 175.099 174.600 -0.087 0.000 1.329 123 S CA 0.071 58.219 58.200 -0.087 0.000 1.036 123 S CB 1.465 64.637 63.200 -0.046 0.000 0.919 123 S HN 1.062 nan 8.310 nan 0.000 0.515 124 S N 2.059 117.727 115.700 -0.053 0.000 2.546 124 S HA 0.662 5.131 4.470 -0.000 0.000 0.265 124 S C 0.507 175.108 174.600 0.002 0.000 1.190 124 S CA -0.108 58.077 58.200 -0.025 0.000 1.014 124 S CB -0.238 62.952 63.200 -0.016 0.000 1.087 124 S HN 1.781 nan 8.310 nan 0.000 0.525 125 V N 0.000 119.940 119.914 0.043 0.000 2.409 125 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 125 V CA 0.000 62.394 62.300 0.157 0.000 1.235 125 V CB 0.000 31.928 31.823 0.174 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556