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_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 0.000 174.640 174.990 -0.583 0.000 1.270 10 C CA 0.000 58.877 59.018 -0.235 0.000 1.963 10 C CB 0.000 27.658 27.740 -0.136 0.000 2.134 11 P HA 0.109 nan 4.420 nan 0.000 0.227 11 P C -0.018 176.956 177.300 -0.543 0.000 1.161 11 P CA 0.530 63.117 63.100 -0.854 0.000 0.788 11 P CB 0.476 31.910 31.700 -0.443 0.000 0.822 12 L N -0.102 120.804 121.223 -0.528 0.000 2.446 12 L HA 0.495 4.836 4.340 0.000 0.000 0.268 12 L C -0.846 175.896 176.870 -0.212 0.000 0.975 12 L CA -0.690 53.895 54.840 -0.424 0.000 0.848 12 L CB 1.316 42.953 42.059 -0.704 0.000 1.225 12 L HN -0.249 nan 8.230 nan 0.000 0.410 13 M N 4.555 124.098 119.600 -0.096 0.000 2.716 13 M HA 0.812 5.292 4.480 0.000 0.000 0.307 13 M C -0.766 175.534 176.300 0.001 0.000 1.223 13 M CA -0.995 54.287 55.300 -0.031 0.000 0.871 13 M CB 2.457 35.058 32.600 0.002 0.000 1.739 13 M HN 0.391 nan 8.290 nan 0.000 0.475 14 V N -0.512 119.416 119.914 0.024 0.000 2.962 14 V HA 0.900 5.021 4.120 0.000 0.000 0.313 14 V C -1.404 174.698 176.094 0.013 0.000 1.099 14 V CA -0.746 61.584 62.300 0.050 0.000 0.971 14 V CB 2.088 33.997 31.823 0.143 0.000 1.028 14 V HN 0.826 nan 8.190 nan 0.000 0.430 15 K N 3.410 123.798 120.400 -0.020 0.000 2.668 15 K HA 0.680 5.001 4.320 0.000 0.000 0.246 15 K C -1.539 175.000 176.600 -0.102 0.000 0.976 15 K CA -0.397 55.862 56.287 -0.047 0.000 0.902 15 K CB 1.104 33.585 32.500 -0.032 0.000 1.172 15 K HN 0.867 nan 8.250 nan 0.000 0.452 16 I N 5.952 126.444 120.570 -0.130 0.000 2.378 16 I HA 0.435 4.606 4.170 0.000 0.000 0.291 16 I C -0.502 175.512 176.117 -0.172 0.000 0.992 16 I CA -1.051 60.125 61.300 -0.206 0.000 1.154 16 I CB 1.258 39.087 38.000 -0.286 0.000 1.315 16 I HN 0.364 nan 8.210 nan 0.000 0.448 17 L N 4.708 125.843 121.223 -0.147 0.000 2.342 17 L HA 0.509 4.849 4.340 0.000 0.000 0.271 17 L C -0.516 176.315 176.870 -0.064 0.000 1.008 17 L CA -0.728 54.061 54.840 -0.086 0.000 0.818 17 L CB 2.097 44.135 42.059 -0.035 0.000 1.296 17 L HN 0.521 nan 8.230 nan 0.000 0.427 18 D N 1.258 121.655 120.400 -0.005 0.000 2.392 18 D HA 0.351 4.991 4.640 0.000 0.000 0.228 18 D C 0.336 176.738 176.300 0.169 0.000 1.074 18 D CA -0.334 53.732 54.000 0.110 0.000 0.838 18 D CB 2.233 43.115 40.800 0.136 0.000 1.067 18 D HN 0.615 nan 8.370 nan 0.000 0.511 19 A N 3.346 126.304 122.820 0.231 0.000 2.208 19 A HA 0.064 4.384 4.320 0.000 0.000 0.209 19 A C 1.794 179.482 177.584 0.174 0.000 1.161 19 A CA 0.307 52.445 52.037 0.169 0.000 0.782 19 A CB 0.190 19.280 19.000 0.151 0.000 0.816 19 A HN 0.479 nan 8.150 nan 0.000 0.477 20 V N -0.305 119.762 119.914 0.255 0.000 2.426 20 V HA -0.092 4.028 4.120 0.000 0.000 0.242 20 V C 2.211 178.399 176.094 0.156 0.000 1.036 20 V CA 1.874 64.297 62.300 0.206 0.000 1.044 20 V CB -0.329 31.669 31.823 0.291 0.000 0.688 20 V HN 0.482 nan 8.190 nan 0.000 0.462 21 K N -0.152 120.350 120.400 0.169 0.000 2.284 21 K HA 0.255 4.575 4.320 0.000 0.000 0.198 21 K C 1.340 177.989 176.600 0.082 0.000 1.048 21 K CA 0.754 57.109 56.287 0.114 0.000 0.987 21 K CB 0.340 32.909 32.500 0.114 0.000 0.800 21 K HN 0.517 nan 8.250 nan 0.000 0.486 22 G N 2.743 111.594 108.800 0.084 0.000 2.182 22 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 22 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 22 G C 0.062 174.987 174.900 0.042 0.000 1.042 22 G CA 0.598 45.732 45.100 0.057 0.000 0.775 22 G HN 0.411 nan 8.290 nan 0.000 0.501 23 T N -3.014 111.567 114.554 0.046 0.000 2.901 23 T HA 0.792 5.142 4.350 0.000 0.000 0.293 23 T C -2.979 171.727 174.700 0.010 0.000 1.084 23 T CA -1.888 60.228 62.100 0.027 0.000 1.008 23 T CB 3.238 72.126 68.868 0.034 0.000 1.170 23 T HN -0.014 nan 8.240 nan 0.000 0.509 24 P HA 0.382 nan 4.420 nan 0.000 0.270 24 P C -0.926 176.335 177.300 -0.065 0.000 1.223 24 P CA -0.400 62.672 63.100 -0.047 0.000 0.785 24 P CB 0.161 31.834 31.700 -0.045 0.000 0.923 25 A N 2.156 124.878 122.820 -0.163 0.000 2.366 25 A HA 0.561 4.882 4.320 0.000 0.000 0.322 25 A C 0.714 178.181 177.584 -0.196 0.000 1.397 25 A CA -0.204 51.652 52.037 -0.301 0.000 0.984 25 A CB -0.666 17.883 19.000 -0.751 0.000 1.149 25 A HN 0.576 nan 8.150 nan 0.000 0.540 26 G N 0.515 109.305 108.800 -0.017 0.000 2.476 26 G HA2 0.452 4.412 3.960 0.000 0.000 0.269 26 G HA3 0.452 4.412 3.960 0.000 0.000 0.269 26 G C 0.511 175.435 174.900 0.040 0.000 1.195 26 G CA 0.288 45.386 45.100 -0.003 0.000 0.843 26 G HN 1.440 nan 8.290 nan 0.000 0.545 27 S N -1.631 114.068 115.700 -0.000 0.000 3.698 27 S HA -0.187 4.284 4.470 0.000 0.000 0.338 27 S C 0.334 174.950 174.600 0.027 0.000 1.089 27 S CA 0.510 58.717 58.200 0.013 0.000 0.991 27 S CB -1.608 61.607 63.200 0.026 0.000 0.909 27 S HN 0.785 nan 8.310 nan 0.000 0.485 28 V N 1.344 121.241 119.914 -0.029 0.000 2.406 28 V HA 0.642 4.762 4.120 0.000 0.000 0.272 28 V C 0.742 176.824 176.094 -0.020 0.000 1.043 28 V CA -0.068 62.206 62.300 -0.044 0.000 0.915 28 V CB 1.192 32.920 31.823 -0.157 0.000 0.988 28 V HN 0.651 nan 8.190 nan 0.000 0.466 29 A N 6.598 129.411 122.820 -0.013 0.000 2.363 29 A HA 0.810 5.130 4.320 0.000 0.000 0.270 29 A C -0.515 177.025 177.584 -0.072 0.000 1.121 29 A CA -0.253 51.761 52.037 -0.038 0.000 0.800 29 A CB 0.359 19.340 19.000 -0.032 0.000 1.052 29 A HN 1.055 nan 8.150 nan 0.000 0.493 30 L N -0.517 120.624 121.223 -0.137 0.000 2.415 30 L HA 0.882 5.223 4.340 0.000 0.000 0.256 30 L C -0.648 176.082 176.870 -0.234 0.000 1.010 30 L CA -0.827 53.847 54.840 -0.277 0.000 0.826 30 L CB 1.904 43.661 42.059 -0.503 0.000 1.405 30 L HN 0.647 nan 8.230 nan 0.000 0.410 31 K N 0.967 121.201 120.400 -0.277 0.000 2.427 31 K HA 0.826 5.146 4.320 0.000 0.000 0.252 31 K C -1.874 174.598 176.600 -0.212 0.000 0.931 31 K CA -0.740 55.430 56.287 -0.195 0.000 0.793 31 K CB 2.484 34.892 32.500 -0.154 0.000 1.211 31 K HN 0.628 nan 8.250 nan 0.000 0.426 32 V N 2.625 122.462 119.914 -0.128 0.000 2.417 32 V HA 0.449 4.569 4.120 0.000 0.000 0.291 32 V C -0.659 175.440 176.094 0.008 0.000 1.024 32 V CA -0.604 61.660 62.300 -0.059 0.000 0.861 32 V CB 1.530 33.347 31.823 -0.011 0.000 0.985 32 V HN 0.811 nan 8.190 nan 0.000 0.436 33 S N 3.468 119.183 115.700 0.026 0.000 2.542 33 S HA 0.567 5.038 4.470 0.000 0.000 0.293 33 S C -0.848 173.878 174.600 0.211 0.000 1.089 33 S CA -0.658 57.596 58.200 0.090 0.000 0.961 33 S CB 2.072 65.265 63.200 -0.011 0.000 1.062 33 S HN 0.788 nan 8.310 nan 0.000 0.483 34 Q N 1.595 121.491 119.800 0.159 0.000 2.293 34 Q HA 0.385 4.725 4.340 0.000 0.000 0.261 34 Q C -0.853 175.125 176.000 -0.037 0.000 0.960 34 Q CA -0.679 55.031 55.803 -0.154 0.000 0.882 34 Q CB 1.072 29.609 28.738 -0.336 0.000 1.275 34 Q HN 0.549 nan 8.270 nan 0.000 0.445 35 K N 1.908 122.135 120.400 -0.288 0.000 2.401 35 K HA 0.085 4.405 4.320 0.000 0.000 0.278 35 K C -0.296 176.029 176.600 -0.457 0.000 1.018 35 K CA 0.145 56.008 56.287 -0.707 0.000 0.981 35 K CB 0.576 32.560 32.500 -0.860 0.000 0.933 35 K HN 0.725 nan 8.250 nan 0.000 0.477 36 T N 0.518 114.814 114.554 -0.429 0.000 2.897 36 T HA 0.364 4.714 4.350 0.000 0.000 0.278 36 T C 1.320 175.868 174.700 -0.254 0.000 0.981 36 T CA -0.361 61.577 62.100 -0.270 0.000 0.973 36 T CB 1.552 70.303 68.868 -0.194 0.000 1.092 36 T HN 0.545 nan 8.240 nan 0.000 0.543 37 A N 0.953 123.666 122.820 -0.178 0.000 1.978 37 A HA -0.104 4.216 4.320 0.000 0.000 0.220 37 A C 1.870 179.367 177.584 -0.145 0.000 1.170 37 A CA 1.845 53.794 52.037 -0.146 0.000 0.636 37 A CB -0.984 17.954 19.000 -0.104 0.000 0.810 37 A HN 0.972 nan 8.150 nan 0.000 0.448 38 D N -2.156 118.154 120.400 -0.149 0.000 2.328 38 D HA 0.261 4.901 4.640 0.000 0.000 0.221 38 D C 1.077 177.274 176.300 -0.172 0.000 1.072 38 D CA 0.859 54.780 54.000 -0.132 0.000 0.850 38 D CB -0.557 40.182 40.800 -0.102 0.000 0.922 38 D HN 0.823 nan 8.370 nan 0.000 0.516 39 G N -0.554 108.094 108.800 -0.253 0.000 2.141 39 G HA2 -0.160 3.800 3.960 0.000 0.000 0.242 39 G HA3 -0.160 3.800 3.960 0.000 0.000 0.242 39 G C 0.609 175.235 174.900 -0.457 0.000 0.982 39 G CA 0.091 44.987 45.100 -0.339 0.000 0.662 39 G HN 0.783 nan 8.290 nan 0.000 0.527 40 G N -1.343 107.214 108.800 -0.404 0.000 2.543 40 G HA2 0.588 4.548 3.960 0.000 0.000 0.267 40 G HA3 0.588 4.548 3.960 0.000 0.000 0.267 40 G C -0.517 174.023 174.900 -0.600 0.000 1.406 40 G CA -0.761 44.119 45.100 -0.367 0.000 1.048 40 G HN 0.428 nan 8.290 nan 0.000 0.548 41 W N -1.980 119.283 121.300 -0.062 0.000 3.022 41 W HA 0.565 5.225 4.660 0.000 0.000 0.335 41 W C -0.283 176.198 176.519 -0.063 0.000 1.133 41 W CA -0.635 56.665 57.345 -0.074 0.000 1.219 41 W CB 2.512 31.936 29.460 -0.061 0.000 1.409 41 W HN 0.546 nan 8.180 nan 0.000 0.507 42 T N 2.301 116.973 114.554 0.196 0.000 2.848 42 T HA 0.253 4.604 4.350 0.000 0.000 0.285 42 T C -0.892 173.869 174.700 0.102 0.000 0.995 42 T CA -0.536 61.625 62.100 0.102 0.000 0.970 42 T CB 1.230 70.120 68.868 0.037 0.000 0.976 42 T HN 0.482 nan 8.240 nan 0.000 0.441 43 Q N 4.419 124.259 119.800 0.067 0.000 2.296 43 Q HA 0.388 4.728 4.340 0.000 0.000 0.262 43 Q C 0.835 176.863 176.000 0.046 0.000 0.981 43 Q CA -0.221 55.608 55.803 0.043 0.000 0.905 43 Q CB 0.535 29.281 28.738 0.014 0.000 1.186 43 Q HN 0.857 nan 8.270 nan 0.000 0.399 44 I N 0.271 120.877 120.570 0.059 0.000 4.323 44 I HA 0.632 4.802 4.170 0.000 0.000 0.328 44 I C -0.035 176.105 176.117 0.037 0.000 1.310 44 I CA -0.320 61.020 61.300 0.068 0.000 1.186 44 I CB 0.916 38.995 38.000 0.131 0.000 1.130 44 I HN 0.434 nan 8.210 nan 0.000 0.411 45 A N 1.148 123.974 122.820 0.010 0.000 2.599 45 A HA 0.691 5.011 4.320 0.000 0.000 0.294 45 A C -0.427 177.128 177.584 -0.048 0.000 1.055 45 A CA 0.090 52.115 52.037 -0.019 0.000 0.683 45 A CB 0.974 19.957 19.000 -0.028 0.000 1.278 45 A HN 0.321 nan 8.150 nan 0.000 0.412 46 T N -1.222 113.301 114.554 -0.053 0.000 2.883 46 T HA 0.971 5.321 4.350 0.000 0.000 0.296 46 T C 0.014 174.674 174.700 -0.068 0.000 1.117 46 T CA -0.108 61.949 62.100 -0.072 0.000 1.006 46 T CB 1.766 70.597 68.868 -0.061 0.000 1.191 46 T HN 2.452 nan 8.240 nan 0.000 0.508 47 G N -0.352 108.400 108.800 -0.079 0.000 2.488 47 G HA2 0.573 4.533 3.960 0.000 0.000 0.301 47 G HA3 0.573 4.533 3.960 0.000 0.000 0.301 47 G C -2.061 172.799 174.900 -0.067 0.000 1.339 47 G CA -0.513 44.547 45.100 -0.067 0.000 0.803 47 G HN 1.103 nan 8.290 nan 0.000 0.482 48 V N 0.670 120.549 119.914 -0.058 0.000 2.686 48 V HA 0.600 4.720 4.120 0.000 0.000 0.306 48 V C 0.510 176.569 176.094 -0.057 0.000 1.065 48 V CA -0.385 61.884 62.300 -0.050 0.000 0.894 48 V CB 1.704 33.504 31.823 -0.039 0.000 1.004 48 V HN 1.284 nan 8.190 nan 0.000 0.424 49 T N 0.530 115.050 114.554 -0.056 0.000 2.932 49 T HA 0.299 4.649 4.350 0.000 0.000 0.312 49 T C -0.027 174.626 174.700 -0.079 0.000 1.071 49 T CA -0.500 61.556 62.100 -0.073 0.000 1.128 49 T CB 0.634 69.455 68.868 -0.079 0.000 0.984 49 T HN 0.830 nan 8.240 nan 0.000 0.549 50 D N 1.646 121.981 120.400 -0.109 0.000 2.425 50 D HA 0.415 5.055 4.640 0.000 0.000 0.274 50 D C 1.481 177.735 176.300 -0.077 0.000 1.242 50 D CA -0.409 53.531 54.000 -0.100 0.000 1.060 50 D CB -0.172 40.540 40.800 -0.146 0.000 1.112 50 D HN 0.577 nan 8.370 nan 0.000 0.561 51 A N -1.156 121.627 122.820 -0.061 0.000 2.172 51 A HA -0.014 4.306 4.320 0.000 0.000 0.216 51 A C 1.784 179.342 177.584 -0.043 0.000 1.154 51 A CA 1.679 53.692 52.037 -0.040 0.000 0.701 51 A CB -1.161 17.822 19.000 -0.027 0.000 0.789 51 A HN 0.682 nan 8.150 nan 0.000 0.465 52 T N -4.856 109.662 114.554 -0.061 0.000 3.086 52 T HA 0.406 4.756 4.350 0.000 0.000 0.250 52 T C 1.237 175.899 174.700 -0.063 0.000 1.074 52 T CA 0.997 63.067 62.100 -0.051 0.000 0.988 52 T CB -0.065 68.778 68.868 -0.041 0.000 0.988 52 T HN 1.608 nan 8.240 nan 0.000 0.530 53 G N 0.885 109.636 108.800 -0.081 0.000 2.147 53 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 53 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 53 G C -0.360 174.491 174.900 -0.082 0.000 1.005 53 G CA 0.161 45.204 45.100 -0.096 0.000 0.713 53 G HN 0.682 nan 8.290 nan 0.000 0.515 54 E N -1.042 119.098 120.200 -0.099 0.000 2.320 54 E HA 0.771 5.121 4.350 0.000 0.000 0.264 54 E C -0.296 176.215 176.600 -0.148 0.000 0.923 54 E CA -1.115 55.227 56.400 -0.096 0.000 0.796 54 E CB 1.998 31.646 29.700 -0.087 0.000 1.262 54 E HN 0.201 nan 8.360 nan 0.000 0.428 55 I N 1.691 122.205 120.570 -0.092 0.000 2.468 55 I HA 0.232 4.403 4.170 0.000 0.000 0.284 55 I C -0.670 175.458 176.117 0.019 0.000 1.038 55 I CA -0.501 60.745 61.300 -0.089 0.000 1.083 55 I CB 1.191 39.158 38.000 -0.056 0.000 1.223 55 I HN 0.409 nan 8.210 nan 0.000 0.443 56 H N 5.197 124.244 119.070 -0.039 0.000 2.582 56 H HA 0.220 4.776 4.556 0.000 0.000 0.345 56 H C 0.053 175.352 175.328 -0.048 0.000 1.104 56 H CA -0.411 55.613 56.048 -0.041 0.000 1.390 56 H CB 0.597 30.341 29.762 -0.029 0.000 1.461 56 H HN 0.561 nan 8.280 nan 0.000 0.551 57 N N 1.295 120.034 118.700 0.065 0.000 2.738 57 N HA -0.218 4.522 4.740 0.000 0.000 0.249 57 N C 0.566 176.063 175.510 -0.022 0.000 1.047 57 N CA -0.103 52.947 53.050 -0.000 0.000 0.707 57 N CB -0.495 37.999 38.487 0.011 0.000 0.937 57 N HN 0.395 nan 8.380 nan 0.000 0.545 58 L N 0.303 121.498 121.223 -0.046 0.000 2.017 58 L HA 0.179 4.520 4.340 0.000 0.000 0.208 58 L C 0.954 177.780 176.870 -0.073 0.000 1.073 58 L CA 1.792 56.591 54.840 -0.067 0.000 0.745 58 L CB 0.014 42.014 42.059 -0.098 0.000 0.894 58 L HN 0.469 nan 8.230 nan 0.000 0.432 59 I N -5.729 114.780 120.570 -0.103 0.000 3.195 59 I HA 0.475 4.645 4.170 0.000 0.000 0.313 59 I C -0.311 175.759 176.117 -0.079 0.000 1.237 59 I CA -0.505 60.748 61.300 -0.078 0.000 0.963 59 I CB 1.674 39.621 38.000 -0.089 0.000 1.278 59 I HN -0.022 nan 8.210 nan 0.000 0.460 60 T N -1.936 112.603 114.554 -0.025 0.000 2.936 60 T HA 0.418 4.768 4.350 0.000 0.000 0.282 60 T C 0.591 175.308 174.700 0.028 0.000 1.003 60 T CA -0.358 61.737 62.100 -0.009 0.000 1.005 60 T CB 1.880 70.758 68.868 0.017 0.000 1.097 60 T HN 0.782 nan 8.240 nan 0.000 0.532 61 E N -0.289 119.940 120.200 0.048 0.000 2.150 61 E HA -0.171 4.179 4.350 0.000 0.000 0.193 61 E C 2.156 178.841 176.600 0.143 0.000 0.985 61 E CA 0.874 57.345 56.400 0.118 0.000 0.814 61 E CB -0.031 29.748 29.700 0.131 0.000 0.752 61 E HN 0.764 nan 8.360 nan 0.000 0.466 62 Q N 0.629 120.490 119.800 0.101 0.000 2.170 62 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 62 Q C 1.590 177.655 176.000 0.108 0.000 0.976 62 Q CA 1.190 57.048 55.803 0.091 0.000 0.858 62 Q CB 0.179 28.956 28.738 0.064 0.000 0.907 62 Q HN 0.297 nan 8.270 nan 0.000 0.433 63 Q N -1.126 118.747 119.800 0.122 0.000 2.444 63 Q HA -0.013 4.328 4.340 0.000 0.000 0.206 63 Q C -0.396 175.762 176.000 0.263 0.000 0.948 63 Q CA 0.039 55.934 55.803 0.153 0.000 0.946 63 Q CB 0.396 29.206 28.738 0.120 0.000 1.027 63 Q HN 0.178 nan 8.270 nan 0.000 0.513 64 F N 2.363 122.338 119.950 0.042 0.000 2.542 64 F HA 0.335 4.862 4.527 0.000 0.000 0.323 64 F C -2.433 173.417 175.800 0.084 0.000 1.411 64 F CA -3.005 54.999 58.000 0.006 0.000 1.124 64 F CB 0.861 39.787 39.000 -0.123 0.000 1.331 64 F HN -0.101 nan 8.300 nan 0.000 0.560 65 P HA 0.249 nan 4.420 nan 0.000 0.274 65 P C -0.402 176.825 177.300 -0.122 0.000 1.256 65 P CA -0.330 62.752 63.100 -0.030 0.000 0.795 65 P CB 0.910 32.620 31.700 0.016 0.000 1.038 66 A N 0.422 123.200 122.820 -0.070 0.000 2.531 66 A HA 0.484 4.804 4.320 0.000 0.000 0.236 66 A C 0.802 178.346 177.584 -0.067 0.000 1.062 66 A CA 1.130 53.136 52.037 -0.052 0.000 0.760 66 A CB -1.187 17.851 19.000 0.064 0.000 0.995 66 A HN 0.923 nan 8.150 nan 0.000 0.501 67 G N -0.672 108.068 108.800 -0.100 0.000 2.356 67 G HA2 0.433 4.393 3.960 0.000 0.000 0.300 67 G HA3 0.433 4.393 3.960 0.000 0.000 0.300 67 G C -1.160 173.556 174.900 -0.307 0.000 1.331 67 G CA -0.314 44.660 45.100 -0.210 0.000 0.905 67 G HN 1.247 nan 8.290 nan 0.000 0.587 68 V N 0.839 120.524 119.914 -0.382 0.000 2.488 68 V HA 0.555 4.676 4.120 0.000 0.000 0.277 68 V C -0.484 175.309 176.094 -0.503 0.000 1.046 68 V CA 0.008 62.107 62.300 -0.335 0.000 0.986 68 V CB 0.357 32.058 31.823 -0.203 0.000 0.989 68 V HN 0.560 nan 8.190 nan 0.000 0.475 69 Y N 3.477 123.540 120.300 -0.395 0.000 2.562 69 Y HA 0.699 5.249 4.550 0.000 0.000 0.343 69 Y C 0.263 176.066 175.900 -0.161 0.000 1.025 69 Y CA -1.006 56.935 58.100 -0.265 0.000 1.082 69 Y CB 1.737 39.912 38.460 -0.476 0.000 1.264 69 Y HN 0.481 nan 8.280 nan 0.000 0.478 70 R N 1.509 122.030 120.500 0.034 0.000 2.502 70 R HA 0.730 5.070 4.340 0.000 0.000 0.300 70 R C -2.354 173.882 176.300 -0.106 0.000 0.984 70 R CA -0.570 55.435 56.100 -0.158 0.000 0.882 70 R CB 1.282 31.118 30.300 -0.774 0.000 1.180 70 R HN 0.586 nan 8.270 nan 0.000 0.444 71 V N 4.251 124.149 119.914 -0.027 0.000 2.384 71 V HA 0.317 4.437 4.120 0.000 0.000 0.287 71 V C -0.339 175.570 176.094 -0.308 0.000 1.020 71 V CA -0.650 61.526 62.300 -0.205 0.000 0.850 71 V CB 1.560 33.260 31.823 -0.204 0.000 0.987 71 V HN 0.787 nan 8.190 nan 0.000 0.436 72 E N 4.268 124.230 120.200 -0.397 0.000 2.151 72 E HA 0.528 4.878 4.350 0.000 0.000 0.275 72 E C -1.465 174.902 176.600 -0.389 0.000 0.936 72 E CA -0.350 55.886 56.400 -0.273 0.000 0.777 72 E CB 1.632 31.204 29.700 -0.213 0.000 1.108 72 E HN 0.526 nan 8.360 nan 0.000 0.401 73 F N 1.479 121.343 119.950 -0.144 0.000 2.458 73 F HA 0.146 4.673 4.527 0.000 0.000 0.336 73 F C 0.699 176.418 175.800 -0.135 0.000 1.114 73 F CA -0.964 56.941 58.000 -0.158 0.000 0.987 73 F CB 1.136 40.001 39.000 -0.224 0.000 1.130 73 F HN 0.311 nan 8.300 nan 0.000 0.458 74 D N 2.089 122.522 120.400 0.053 0.000 2.608 74 D HA 0.024 4.664 4.640 0.000 0.000 0.224 74 D C 1.416 177.747 176.300 0.051 0.000 1.123 74 D CA 0.114 54.134 54.000 0.034 0.000 1.030 74 D CB 0.224 41.030 40.800 0.010 0.000 1.093 74 D HN 0.659 nan 8.370 nan 0.000 0.497 75 T N -0.869 113.718 114.554 0.055 0.000 2.904 75 T HA -0.143 4.208 4.350 0.000 0.000 0.267 75 T C 1.814 176.647 174.700 0.221 0.000 1.059 75 T CA 0.709 62.853 62.100 0.074 0.000 1.137 75 T CB 0.064 68.981 68.868 0.082 0.000 0.879 75 T HN 0.233 nan 8.240 nan 0.000 0.467 76 K N 1.524 122.046 120.400 0.202 0.000 2.032 76 K HA -0.012 4.308 4.320 0.000 0.000 0.209 76 K C 2.602 179.307 176.600 0.176 0.000 1.048 76 K CA 1.302 57.718 56.287 0.215 0.000 0.927 76 K CB -0.611 31.961 32.500 0.120 0.000 0.712 76 K HN 0.412 nan 8.250 nan 0.000 0.441 77 A N 0.205 123.090 122.820 0.109 0.000 1.898 77 A HA -0.186 4.134 4.320 0.000 0.000 0.216 77 A C 2.040 179.654 177.584 0.051 0.000 1.181 77 A CA 1.374 53.452 52.037 0.070 0.000 0.620 77 A CB -0.885 18.141 19.000 0.043 0.000 0.819 77 A HN 0.580 nan 8.150 nan 0.000 0.442 78 Y N -0.940 119.301 120.300 -0.100 0.000 2.128 78 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 78 Y C 2.118 177.878 175.900 -0.234 0.000 1.154 78 Y CA 2.037 59.989 58.100 -0.247 0.000 1.149 78 Y CB -0.506 37.686 38.460 -0.448 0.000 0.976 78 Y HN 0.469 nan 8.280 nan 0.000 0.505 79 W N -0.240 121.103 121.300 0.071 0.000 2.418 79 W HA -0.140 4.521 4.660 0.001 0.000 0.292 79 W C 2.524 179.019 176.519 -0.040 0.000 1.213 79 W CA 1.453 58.798 57.345 0.001 0.000 1.283 79 W CB -0.670 28.868 29.460 0.129 0.000 1.119 79 W HN -0.100 nan 8.180 nan 0.000 0.542 80 T N 0.322 114.993 114.554 0.195 0.000 2.652 80 T HA -0.306 4.044 4.350 0.000 0.000 0.267 80 T C 1.458 176.176 174.700 0.030 0.000 1.039 80 T CA 1.861 64.025 62.100 0.106 0.000 1.153 80 T CB -0.743 68.174 68.868 0.081 0.000 0.863 80 T HN 0.094 nan 8.240 nan 0.000 0.428 81 N N 0.875 119.552 118.700 -0.037 0.000 2.149 81 N HA -0.124 4.616 4.740 0.000 0.000 0.188 81 N C 1.855 177.295 175.510 -0.118 0.000 1.019 81 N CA 1.124 54.121 53.050 -0.089 0.000 0.857 81 N CB -0.211 38.197 38.487 -0.133 0.000 0.997 81 N HN 0.290 nan 8.380 nan 0.000 0.426 82 Q N -0.888 118.810 119.800 -0.170 0.000 2.488 82 Q HA 0.098 4.438 4.340 0.000 0.000 0.211 82 Q C 0.962 176.971 176.000 0.015 0.000 0.967 82 Q CA 0.937 56.671 55.803 -0.115 0.000 0.926 82 Q CB -0.058 28.602 28.738 -0.130 0.000 0.992 82 Q HN 0.560 nan 8.270 nan 0.000 0.506 83 G N 0.547 109.372 108.800 0.041 0.000 2.141 83 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 83 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 83 G C 0.202 175.154 174.900 0.088 0.000 0.982 83 G CA 0.422 45.554 45.100 0.055 0.000 0.662 83 G HN 0.313 nan 8.290 nan 0.000 0.527 84 S N -0.887 114.903 115.700 0.149 0.000 2.758 84 S HA 0.786 5.256 4.470 0.000 0.000 0.292 84 S C 0.152 174.840 174.600 0.147 0.000 1.131 84 S CA -0.109 58.179 58.200 0.148 0.000 0.997 84 S CB 1.666 64.986 63.200 0.200 0.000 1.111 84 S HN 0.326 nan 8.310 nan 0.000 0.552 85 T N 3.986 118.610 114.554 0.118 0.000 2.842 85 T HA 0.470 4.820 4.350 0.000 0.000 0.308 85 T C -2.549 172.284 174.700 0.221 0.000 1.041 85 T CA -1.051 61.147 62.100 0.164 0.000 0.964 85 T CB 1.101 70.062 68.868 0.155 0.000 0.972 85 T HN 0.347 nan 8.240 nan 0.000 0.460 86 P HA 0.347 nan 4.420 nan 0.000 0.282 86 P C 0.315 177.532 177.300 -0.138 0.000 1.259 86 P CA -0.758 62.368 63.100 0.044 0.000 0.826 86 P CB 1.281 33.111 31.700 0.217 0.000 1.064 87 F N 1.553 121.065 119.950 -0.730 0.000 2.188 87 F HA 0.109 4.636 4.527 0.000 0.000 0.289 87 F C 0.829 176.338 175.800 -0.485 0.000 1.082 87 F CA 0.819 58.176 58.000 -1.070 0.000 1.282 87 F CB -0.851 37.096 39.000 -1.755 0.000 1.060 87 F HN 0.285 nan 8.300 nan 0.000 0.493 88 H N 0.308 119.182 119.070 -0.328 0.000 2.652 88 H HA 0.163 4.720 4.556 0.001 0.000 0.349 88 H C 1.078 176.308 175.328 -0.163 0.000 1.099 88 H CA 0.470 56.350 56.048 -0.281 0.000 1.417 88 H CB 1.107 30.970 29.762 0.169 0.000 1.457 88 H HN 0.140 nan 8.280 nan 0.000 0.568 89 E N 1.667 121.832 120.200 -0.057 0.000 2.216 89 E HA 0.063 4.413 4.350 0.000 0.000 0.192 89 E C -0.350 176.275 176.600 0.041 0.000 0.988 89 E CA 0.319 56.702 56.400 -0.028 0.000 0.834 89 E CB 0.540 30.199 29.700 -0.067 0.000 0.772 89 E HN 0.277 nan 8.360 nan 0.000 0.479 90 V N -1.331 118.633 119.914 0.084 0.000 3.278 90 V HA 0.663 4.784 4.120 0.000 0.000 0.288 90 V C -1.991 174.142 176.094 0.065 0.000 1.514 90 V CA -0.444 61.893 62.300 0.062 0.000 1.051 90 V CB 1.716 33.551 31.823 0.021 0.000 1.163 90 V HN 0.023 nan 8.190 nan 0.000 0.458 91 A N 3.096 125.895 122.820 -0.035 0.000 2.291 91 A HA 0.875 5.195 4.320 0.000 0.000 0.311 91 A C -0.611 176.998 177.584 0.042 0.000 1.224 91 A CA -0.455 51.450 52.037 -0.220 0.000 0.821 91 A CB 0.789 19.266 19.000 -0.872 0.000 1.172 91 A HN 0.824 nan 8.150 nan 0.000 0.494 92 E N 1.316 121.579 120.200 0.105 0.000 2.171 92 E HA 0.513 4.863 4.350 0.000 0.000 0.271 92 E C -1.243 175.464 176.600 0.177 0.000 0.916 92 E CA -0.681 55.787 56.400 0.113 0.000 0.774 92 E CB 2.409 32.136 29.700 0.044 0.000 1.128 92 E HN 0.365 nan 8.360 nan 0.000 0.403 93 V N 3.896 123.938 119.914 0.214 0.000 2.350 93 V HA 0.289 4.410 4.120 0.000 0.000 0.285 93 V C -0.511 175.768 176.094 0.308 0.000 1.014 93 V CA -0.769 61.690 62.300 0.264 0.000 0.831 93 V CB 1.410 33.419 31.823 0.310 0.000 1.000 93 V HN 0.406 nan 8.190 nan 0.000 0.433 94 V N 6.661 126.752 119.914 0.295 0.000 2.448 94 V HA 0.726 4.846 4.120 0.000 0.000 0.295 94 V C -0.560 175.760 176.094 0.375 0.000 1.025 94 V CA -0.567 61.903 62.300 0.282 0.000 0.859 94 V CB 1.230 33.175 31.823 0.205 0.000 0.988 94 V HN 0.813 nan 8.190 nan 0.000 0.431 95 F N 1.121 121.147 119.950 0.127 0.000 2.665 95 F HA 0.687 5.215 4.527 0.000 0.000 0.308 95 F C -1.101 174.722 175.800 0.038 0.000 1.112 95 F CA -1.379 56.666 58.000 0.075 0.000 0.972 95 F CB 1.450 40.475 39.000 0.043 0.000 1.295 95 F HN 0.396 nan 8.300 nan 0.000 0.440 96 D N 2.594 123.003 120.400 0.014 0.000 2.336 96 D HA 0.510 5.150 4.640 0.000 0.000 0.249 96 D C -0.401 175.664 176.300 -0.391 0.000 1.213 96 D CA 0.196 54.091 54.000 -0.174 0.000 0.870 96 D CB 1.389 42.169 40.800 -0.033 0.000 1.076 96 D HN 0.954 nan 8.370 nan 0.000 0.483 97 A N 4.303 126.864 122.820 -0.431 0.000 2.328 97 A HA 0.410 4.730 4.320 0.000 0.000 0.284 97 A C -0.656 176.682 177.584 -0.410 0.000 1.160 97 A CA -0.429 51.341 52.037 -0.445 0.000 0.818 97 A CB 0.180 18.794 19.000 -0.642 0.000 1.087 97 A HN 0.769 nan 8.150 nan 0.000 0.504 98 H N 3.618 122.857 119.070 0.282 0.000 2.675 98 H HA 0.292 4.848 4.556 0.000 0.000 0.258 98 H C -2.000 173.509 175.328 0.301 0.000 1.271 98 H CA -1.548 54.633 56.048 0.221 0.000 1.462 98 H CB 1.180 31.060 29.762 0.196 0.000 1.467 98 H HN 0.560 nan 8.280 nan 0.000 0.501 99 P HA -0.077 nan 4.420 nan 0.000 0.245 99 P C 0.157 177.592 177.300 0.225 0.000 1.206 99 P CA 0.208 63.523 63.100 0.359 0.000 0.781 99 P CB 0.509 32.406 31.700 0.328 0.000 0.994 100 E N 1.323 121.618 120.200 0.159 0.000 2.481 100 E HA 0.035 4.385 4.350 0.000 0.000 0.263 100 E C 0.645 177.245 176.600 0.000 0.000 0.992 100 E CA 0.826 57.276 56.400 0.083 0.000 0.938 100 E CB -0.595 29.143 29.700 0.063 0.000 0.933 100 E HN 0.192 nan 8.360 nan 0.000 0.453 101 G N 3.873 112.639 108.800 -0.057 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 0.223 174.726 174.900 -0.661 0.000 1.060 101 G CA 1.156 46.081 45.100 -0.292 0.000 0.833 101 G HN 1.643 nan 8.290 nan 0.000 0.498 102 H N -4.062 115.033 119.070 0.040 0.000 2.677 102 H HA -0.153 4.403 4.556 0.000 0.000 0.321 102 H C 0.463 175.724 175.328 -0.111 0.000 1.171 102 H CA 1.314 57.348 56.048 -0.023 0.000 1.139 102 H CB -1.564 28.147 29.762 -0.086 0.000 1.515 102 H HN 0.662 nan 8.280 nan 0.000 0.423 103 R N 1.586 122.108 120.500 0.036 0.000 2.265 103 R HA 0.515 4.855 4.340 0.000 0.000 0.319 103 R C -0.341 176.128 176.300 0.281 0.000 1.006 103 R CA -0.660 55.453 56.100 0.023 0.000 0.880 103 R CB 0.574 30.872 30.300 -0.003 0.000 1.077 103 R HN 0.476 nan 8.270 nan 0.000 0.454 104 H N 1.640 120.698 119.070 -0.020 0.000 2.621 104 H HA 0.401 4.958 4.556 0.000 0.000 0.360 104 H C -0.786 174.460 175.328 -0.136 0.000 1.163 104 H CA -0.631 55.435 56.048 0.031 0.000 1.194 104 H CB 1.020 30.800 29.762 0.030 0.000 1.649 104 H HN 0.449 nan 8.280 nan 0.000 0.532 105 Y N -0.083 120.281 120.300 0.105 0.000 2.393 105 Y HA 0.395 4.945 4.550 0.000 0.000 0.341 105 Y C 0.214 176.080 175.900 -0.058 0.000 0.988 105 Y CA -0.454 57.649 58.100 0.006 0.000 1.078 105 Y CB 1.915 40.362 38.460 -0.021 0.000 1.203 105 Y HN 0.428 nan 8.280 nan 0.000 0.453 106 T N 5.026 119.620 114.554 0.066 0.000 2.809 106 T HA 0.455 4.805 4.350 0.000 0.000 0.284 106 T C -0.593 174.107 174.700 -0.000 0.000 0.992 106 T CA -0.683 61.430 62.100 0.022 0.000 0.957 106 T CB 0.350 69.223 68.868 0.009 0.000 0.942 106 T HN 0.365 nan 8.240 nan 0.000 0.439 107 L N 3.237 124.456 121.223 -0.007 0.000 2.268 107 L HA 0.584 4.924 4.340 0.000 0.000 0.289 107 L C 0.653 177.501 176.870 -0.036 0.000 1.064 107 L CA -0.818 54.010 54.840 -0.021 0.000 0.824 107 L CB 0.526 42.618 42.059 0.056 0.000 1.202 107 L HN 0.656 nan 8.230 nan 0.000 0.433 108 A N 4.796 127.582 122.820 -0.057 0.000 2.309 108 A HA 0.669 4.990 4.320 0.000 0.000 0.298 108 A C -0.796 176.709 177.584 -0.132 0.000 1.165 108 A CA -0.365 51.624 52.037 -0.079 0.000 0.821 108 A CB 1.049 20.020 19.000 -0.047 0.000 1.102 108 A HN 0.564 nan 8.150 nan 0.000 0.500 109 L N 2.921 124.026 121.223 -0.197 0.000 2.406 109 L HA 0.613 4.953 4.340 0.000 0.000 0.272 109 L C -1.395 175.370 176.870 -0.175 0.000 0.980 109 L CA -0.491 54.186 54.840 -0.272 0.000 0.831 109 L CB 1.820 43.506 42.059 -0.621 0.000 1.253 109 L HN 0.636 nan 8.230 nan 0.000 0.406 110 L N 6.037 127.220 121.223 -0.066 0.000 2.280 110 L HA 0.616 4.956 4.340 0.000 0.000 0.287 110 L C -1.422 175.503 176.870 0.091 0.000 1.023 110 L CA -0.072 54.771 54.840 0.004 0.000 0.819 110 L CB 1.058 43.137 42.059 0.033 0.000 1.212 110 L HN 0.543 nan 8.230 nan 0.000 0.420 111 L N 4.472 125.771 121.223 0.127 0.000 2.307 111 L HA 0.664 5.004 4.340 0.000 0.000 0.284 111 L C -0.048 177.158 176.870 0.561 0.000 1.023 111 L CA -0.317 54.730 54.840 0.345 0.000 0.810 111 L CB 1.670 43.893 42.059 0.274 0.000 1.231 111 L HN 0.593 nan 8.230 nan 0.000 0.423 112 S N 2.234 118.212 115.700 0.463 0.000 2.570 112 S HA 0.444 4.914 4.470 0.000 0.000 0.286 112 S C -2.013 172.428 174.600 -0.264 0.000 1.099 112 S CA -1.015 57.272 58.200 0.145 0.000 0.913 112 S CB 2.432 65.683 63.200 0.086 0.000 1.085 112 S HN 0.346 nan 8.310 nan 0.000 0.480 113 P HA -0.040 nan 4.420 nan 0.000 0.216 113 P C 0.291 177.531 177.300 -0.101 0.000 1.153 113 P CA 1.390 63.936 63.100 -0.924 0.000 0.858 113 P CB 0.094 31.450 31.700 -0.575 0.000 0.789 114 F N -1.607 118.243 119.950 -0.166 0.000 2.708 114 F HA 0.409 4.936 4.527 0.000 0.000 0.300 114 F C 0.624 176.423 175.800 -0.001 0.000 1.118 114 F CA -0.062 57.902 58.000 -0.061 0.000 1.307 114 F CB 0.302 39.206 39.000 -0.159 0.000 0.986 114 F HN -0.243 nan 8.300 nan 0.000 0.522 115 S N -0.002 115.834 115.700 0.226 0.000 2.542 115 S HA 0.596 5.066 4.470 0.000 0.000 0.276 115 S C -1.725 173.020 174.600 0.242 0.000 1.148 115 S CA -0.459 57.855 58.200 0.189 0.000 0.886 115 S CB 0.718 63.967 63.200 0.082 0.000 1.109 115 S HN 0.164 nan 8.310 nan 0.000 0.458 116 Y N -0.275 120.079 120.300 0.090 0.000 2.562 116 Y HA 0.825 5.375 4.550 0.001 0.000 0.345 116 Y C -0.723 175.164 175.900 -0.021 0.000 1.045 116 Y CA -0.927 57.176 58.100 0.006 0.000 1.028 116 Y CB 1.254 39.667 38.460 -0.078 0.000 1.297 116 Y HN 0.400 nan 8.280 nan 0.000 0.463 117 T N 2.045 116.715 114.554 0.193 0.000 2.792 117 T HA 0.409 4.760 4.350 0.000 0.000 0.280 117 T C -0.788 173.980 174.700 0.114 0.000 0.990 117 T CA -0.647 61.514 62.100 0.102 0.000 0.960 117 T CB 1.170 70.068 68.868 0.050 0.000 0.939 117 T HN 0.832 nan 8.240 nan 0.000 0.439 118 T N 2.908 117.531 114.554 0.115 0.000 2.772 118 T HA 0.602 4.952 4.350 0.000 0.000 0.288 118 T C -0.463 174.255 174.700 0.030 0.000 0.994 118 T CA -0.304 61.831 62.100 0.059 0.000 0.951 118 T CB 0.364 69.300 68.868 0.113 0.000 0.933 118 T HN 0.529 nan 8.240 nan 0.000 0.447 119 T N 3.679 118.232 114.554 -0.002 0.000 2.907 119 T HA 0.806 5.157 4.350 0.000 0.000 0.292 119 T C -0.774 173.915 174.700 -0.018 0.000 1.043 119 T CA -0.734 61.365 62.100 -0.001 0.000 1.003 119 T CB 1.684 70.550 68.868 -0.003 0.000 1.084 119 T HN 0.891 nan 8.240 nan 0.000 0.483 120 A N 1.516 124.330 122.820 -0.010 0.000 2.355 120 A HA 0.792 5.112 4.320 0.000 0.000 0.317 120 A C -0.957 176.622 177.584 -0.008 0.000 1.094 120 A CA -0.648 51.380 52.037 -0.016 0.000 0.764 120 A CB 1.170 20.163 19.000 -0.010 0.000 1.230 120 A HN 0.648 nan 8.150 nan 0.000 0.448 121 V N 2.773 122.675 119.914 -0.019 0.000 2.409 121 V HA 0.429 4.549 4.120 0.000 0.000 0.291 121 V C -0.408 175.630 176.094 -0.092 0.000 1.020 121 V CA -0.509 61.769 62.300 -0.037 0.000 0.848 121 V CB 1.398 33.205 31.823 -0.026 0.000 0.990 121 V HN 0.638 nan 8.190 nan 0.000 0.430 122 V N 4.792 124.625 119.914 -0.136 0.000 2.370 122 V HA 0.692 4.813 4.120 0.000 0.000 0.283 122 V C 0.162 176.164 176.094 -0.152 0.000 1.023 122 V CA -0.201 61.939 62.300 -0.267 0.000 0.857 122 V CB 1.781 33.409 31.823 -0.326 0.000 0.985 122 V HN 1.021 nan 8.190 nan 0.000 0.443 123 S N 2.039 117.659 115.700 -0.133 0.000 2.570 123 S HA 0.436 4.907 4.470 0.000 0.000 0.286 123 S C 0.452 175.008 174.600 -0.075 0.000 1.099 123 S CA -0.061 58.095 58.200 -0.074 0.000 0.913 123 S CB 1.911 65.086 63.200 -0.041 0.000 1.085 123 S HN 0.843 nan 8.310 nan 0.000 0.480 124 S N 1.105 116.778 115.700 -0.044 0.000 2.671 124 S HA 0.306 4.777 4.470 0.000 0.000 0.220 124 S C 1.068 175.677 174.600 0.016 0.000 0.951 124 S CA -0.012 58.193 58.200 0.009 0.000 0.932 124 S CB -1.757 61.470 63.200 0.046 0.000 0.777 124 S HN 2.208 nan 8.310 nan 0.000 0.508 125 V N 0.000 119.877 119.914 -0.061 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 125 V CB 0.000 31.714 31.823 -0.182 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556