REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sn2_1_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 0.000 177.211 177.300 -0.149 0.000 1.155 11 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 11 P CB 0.000 31.830 31.700 0.217 0.000 0.726 12 L N 1.823 122.771 121.223 -0.458 0.000 2.265 12 L HA 0.665 5.004 4.340 -0.000 0.000 0.289 12 L C -0.469 176.252 176.870 -0.247 0.000 1.033 12 L CA -0.177 54.414 54.840 -0.415 0.000 0.814 12 L CB 0.700 42.332 42.059 -0.711 0.000 1.203 12 L HN 0.006 nan 8.230 nan 0.000 0.423 13 M N 4.885 124.394 119.600 -0.152 0.000 2.662 13 M HA 0.746 5.226 4.480 -0.000 0.000 0.310 13 M C -0.845 175.401 176.300 -0.090 0.000 1.204 13 M CA -0.982 54.236 55.300 -0.136 0.000 0.891 13 M CB 2.438 34.965 32.600 -0.122 0.000 1.732 13 M HN 0.400 nan 8.290 nan 0.000 0.467 14 V N -0.541 119.319 119.914 -0.089 0.000 3.040 14 V HA 0.914 5.034 4.120 -0.000 0.000 0.312 14 V C -1.440 174.611 176.094 -0.073 0.000 1.115 14 V CA -0.738 61.543 62.300 -0.031 0.000 0.998 14 V CB 2.158 34.031 31.823 0.083 0.000 1.042 14 V HN 0.830 nan 8.190 nan 0.000 0.433 15 K N 3.137 123.492 120.400 -0.076 0.000 2.687 15 K HA 0.646 4.966 4.320 -0.000 0.000 0.249 15 K C -1.575 174.945 176.600 -0.133 0.000 0.994 15 K CA -0.393 55.837 56.287 -0.095 0.000 0.913 15 K CB 1.012 33.467 32.500 -0.074 0.000 1.202 15 K HN 0.866 nan 8.250 nan 0.000 0.460 16 I N 5.763 126.238 120.570 -0.160 0.000 2.354 16 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 16 I C -0.365 175.634 176.117 -0.197 0.000 0.989 16 I CA -0.929 60.230 61.300 -0.235 0.000 1.188 16 I CB 1.053 38.867 38.000 -0.310 0.000 1.342 16 I HN 0.340 nan 8.210 nan 0.000 0.457 17 L N 5.049 126.172 121.223 -0.167 0.000 2.342 17 L HA 0.473 4.812 4.340 -0.000 0.000 0.271 17 L C -0.458 176.362 176.870 -0.083 0.000 1.008 17 L CA -0.722 54.057 54.840 -0.102 0.000 0.818 17 L CB 2.083 44.112 42.059 -0.049 0.000 1.296 17 L HN 0.537 nan 8.230 nan 0.000 0.427 18 D N 1.556 121.939 120.400 -0.028 0.000 2.329 18 D HA 0.318 4.957 4.640 -0.000 0.000 0.232 18 D C 0.413 176.805 176.300 0.154 0.000 1.088 18 D CA -0.300 53.750 54.000 0.084 0.000 0.835 18 D CB 2.215 43.079 40.800 0.107 0.000 1.078 18 D HN 0.618 nan 8.370 nan 0.000 0.495 19 A N 3.399 126.350 122.820 0.218 0.000 2.167 19 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 19 A C 1.870 179.556 177.584 0.170 0.000 1.151 19 A CA 0.400 52.536 52.037 0.165 0.000 0.735 19 A CB 0.168 19.260 19.000 0.154 0.000 0.802 19 A HN 0.486 nan 8.150 nan 0.000 0.467 20 V N -0.167 119.898 119.914 0.252 0.000 2.426 20 V HA -0.072 4.048 4.120 -0.000 0.000 0.242 20 V C 2.147 178.335 176.094 0.157 0.000 1.036 20 V CA 1.579 64.004 62.300 0.207 0.000 1.044 20 V CB -0.295 31.704 31.823 0.293 0.000 0.688 20 V HN 0.356 nan 8.190 nan 0.000 0.462 21 K N 0.094 120.595 120.400 0.169 0.000 2.361 21 K HA 0.208 4.528 4.320 -0.000 0.000 0.196 21 K C 1.473 178.122 176.600 0.080 0.000 1.039 21 K CA 0.854 57.209 56.287 0.114 0.000 1.001 21 K CB 0.001 32.570 32.500 0.114 0.000 0.795 21 K HN 0.546 nan 8.250 nan 0.000 0.495 22 G N 2.820 111.667 108.800 0.079 0.000 2.221 22 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 22 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 22 G C 0.191 175.114 174.900 0.039 0.000 1.041 22 G CA 1.012 46.144 45.100 0.052 0.000 0.807 22 G HN 0.459 nan 8.290 nan 0.000 0.502 23 T N -3.416 111.162 114.554 0.041 0.000 2.865 23 T HA 0.782 5.132 4.350 -0.000 0.000 0.294 23 T C -3.074 171.629 174.700 0.004 0.000 1.119 23 T CA -1.691 60.423 62.100 0.024 0.000 1.007 23 T CB 3.189 72.076 68.868 0.032 0.000 1.225 23 T HN -0.020 nan 8.240 nan 0.000 0.515 24 P HA 0.407 nan 4.420 nan 0.000 0.270 24 P C -0.994 176.260 177.300 -0.075 0.000 1.223 24 P CA -0.393 62.675 63.100 -0.053 0.000 0.785 24 P CB 0.176 31.850 31.700 -0.043 0.000 0.923 25 A N 2.093 124.801 122.820 -0.186 0.000 2.294 25 A HA 0.579 4.899 4.320 -0.000 0.000 0.316 25 A C 0.642 178.093 177.584 -0.220 0.000 1.359 25 A CA -0.236 51.591 52.037 -0.350 0.000 0.956 25 A CB -0.535 17.955 19.000 -0.850 0.000 1.155 25 A HN 0.573 nan 8.150 nan 0.000 0.544 26 G N 0.440 109.228 108.800 -0.020 0.000 2.448 26 G HA2 0.464 4.424 3.960 -0.000 0.000 0.285 26 G HA3 0.464 4.424 3.960 -0.000 0.000 0.285 26 G C 0.455 175.385 174.900 0.050 0.000 1.176 26 G CA 0.246 45.350 45.100 0.006 0.000 0.852 26 G HN 1.438 nan 8.290 nan 0.000 0.530 27 S N -1.585 114.124 115.700 0.015 0.000 3.698 27 S HA -0.186 4.284 4.470 -0.000 0.000 0.338 27 S C 0.271 174.891 174.600 0.033 0.000 1.089 27 S CA 0.465 58.681 58.200 0.026 0.000 0.991 27 S CB -1.559 61.664 63.200 0.039 0.000 0.909 27 S HN 0.797 nan 8.310 nan 0.000 0.485 28 V N 1.506 121.408 119.914 -0.019 0.000 2.385 28 V HA 0.631 4.751 4.120 -0.000 0.000 0.269 28 V C 0.762 176.849 176.094 -0.013 0.000 1.043 28 V CA -0.061 62.220 62.300 -0.032 0.000 0.906 28 V CB 1.083 32.828 31.823 -0.129 0.000 0.995 28 V HN 0.665 nan 8.190 nan 0.000 0.467 29 A N 6.761 129.576 122.820 -0.008 0.000 2.401 29 A HA 0.748 5.068 4.320 -0.000 0.000 0.259 29 A C -0.479 177.061 177.584 -0.073 0.000 1.103 29 A CA -0.148 51.868 52.037 -0.036 0.000 0.789 29 A CB 0.226 19.208 19.000 -0.029 0.000 1.035 29 A HN 1.080 nan 8.150 nan 0.000 0.491 30 L N 0.131 121.272 121.223 -0.137 0.000 2.409 30 L HA 0.894 5.234 4.340 -0.000 0.000 0.255 30 L C -0.652 176.078 176.870 -0.232 0.000 1.027 30 L CA -0.922 53.755 54.840 -0.273 0.000 0.834 30 L CB 1.901 43.652 42.059 -0.514 0.000 1.426 30 L HN 0.724 nan 8.230 nan 0.000 0.411 31 K N 0.646 120.883 120.400 -0.272 0.000 2.464 31 K HA 0.828 5.147 4.320 -0.000 0.000 0.253 31 K C -1.706 174.773 176.600 -0.201 0.000 0.933 31 K CA -0.836 55.337 56.287 -0.191 0.000 0.801 31 K CB 2.597 35.011 32.500 -0.144 0.000 1.271 31 K HN 0.470 nan 8.250 nan 0.000 0.430 32 V N 1.567 121.410 119.914 -0.119 0.000 2.417 32 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 32 V C -0.542 175.565 176.094 0.022 0.000 1.024 32 V CA -0.576 61.696 62.300 -0.046 0.000 0.861 32 V CB 1.480 33.300 31.823 -0.005 0.000 0.985 32 V HN 0.889 nan 8.190 nan 0.000 0.436 33 S N 3.365 119.088 115.700 0.038 0.000 2.568 33 S HA 0.602 5.072 4.470 -0.000 0.000 0.293 33 S C -0.851 173.876 174.600 0.211 0.000 1.089 33 S CA -0.649 57.611 58.200 0.100 0.000 0.945 33 S CB 2.048 65.237 63.200 -0.017 0.000 1.077 33 S HN 0.802 nan 8.310 nan 0.000 0.485 34 Q N 1.692 121.585 119.800 0.155 0.000 2.333 34 Q HA 0.396 4.736 4.340 -0.000 0.000 0.267 34 Q C -1.085 174.837 176.000 -0.130 0.000 1.012 34 Q CA -0.678 54.998 55.803 -0.212 0.000 0.824 34 Q CB 1.200 29.765 28.738 -0.288 0.000 1.290 34 Q HN 0.544 nan 8.270 nan 0.000 0.449 35 K N 1.971 122.126 120.400 -0.409 0.000 2.401 35 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 35 K C -0.249 176.063 176.600 -0.481 0.000 1.018 35 K CA 0.209 56.046 56.287 -0.749 0.000 0.981 35 K CB 0.638 32.622 32.500 -0.861 0.000 0.933 35 K HN 0.748 nan 8.250 nan 0.000 0.477 36 T N 0.326 114.610 114.554 -0.449 0.000 2.936 36 T HA 0.389 4.738 4.350 -0.000 0.000 0.282 36 T C 1.330 175.872 174.700 -0.264 0.000 1.003 36 T CA -0.369 61.562 62.100 -0.282 0.000 1.005 36 T CB 1.650 70.395 68.868 -0.205 0.000 1.097 36 T HN 0.547 nan 8.240 nan 0.000 0.532 37 A N 1.504 124.214 122.820 -0.184 0.000 1.903 37 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 37 A C 1.886 179.380 177.584 -0.149 0.000 1.191 37 A CA 2.099 54.047 52.037 -0.150 0.000 0.638 37 A CB -1.169 17.766 19.000 -0.107 0.000 0.823 37 A HN 0.997 nan 8.150 nan 0.000 0.451 38 D N -1.814 118.500 120.400 -0.144 0.000 2.336 38 D HA 0.240 4.880 4.640 -0.000 0.000 0.229 38 D C 1.094 177.298 176.300 -0.161 0.000 1.061 38 D CA 0.962 54.887 54.000 -0.126 0.000 0.875 38 D CB -0.697 40.046 40.800 -0.095 0.000 0.904 38 D HN 0.994 nan 8.370 nan 0.000 0.525 39 G N -0.478 108.178 108.800 -0.240 0.000 2.132 39 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.234 39 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.234 39 G C 0.556 175.201 174.900 -0.425 0.000 0.989 39 G CA -0.019 44.891 45.100 -0.317 0.000 0.676 39 G HN 0.780 nan 8.290 nan 0.000 0.522 40 G N -1.403 107.160 108.800 -0.395 0.000 2.531 40 G HA2 0.603 4.563 3.960 -0.000 0.000 0.281 40 G HA3 0.603 4.563 3.960 -0.000 0.000 0.281 40 G C -0.546 173.988 174.900 -0.611 0.000 1.382 40 G CA -0.859 44.027 45.100 -0.356 0.000 1.045 40 G HN 0.407 nan 8.290 nan 0.000 0.533 41 W N -1.823 119.437 121.300 -0.067 0.000 2.915 41 W HA 0.573 5.233 4.660 -0.000 0.000 0.337 41 W C -0.192 176.286 176.519 -0.068 0.000 1.102 41 W CA -0.629 56.668 57.345 -0.080 0.000 1.224 41 W CB 2.496 31.916 29.460 -0.068 0.000 1.416 41 W HN 0.540 nan 8.180 nan 0.000 0.503 42 T N 2.284 116.947 114.554 0.181 0.000 2.824 42 T HA 0.254 4.604 4.350 -0.000 0.000 0.282 42 T C -0.876 173.883 174.700 0.099 0.000 0.993 42 T CA -0.547 61.609 62.100 0.094 0.000 0.967 42 T CB 1.201 70.087 68.868 0.029 0.000 0.960 42 T HN 0.479 nan 8.240 nan 0.000 0.441 43 Q N 4.289 124.128 119.800 0.065 0.000 2.296 43 Q HA 0.353 4.693 4.340 -0.000 0.000 0.262 43 Q C 0.940 176.968 176.000 0.047 0.000 0.981 43 Q CA -0.216 55.613 55.803 0.043 0.000 0.905 43 Q CB 0.503 29.249 28.738 0.013 0.000 1.186 43 Q HN 0.851 nan 8.270 nan 0.000 0.399 44 I N 0.646 121.254 120.570 0.064 0.000 3.939 44 I HA 0.597 4.767 4.170 -0.000 0.000 0.313 44 I C 0.137 176.279 176.117 0.041 0.000 1.274 44 I CA -0.235 61.109 61.300 0.074 0.000 1.301 44 I CB 0.822 38.908 38.000 0.144 0.000 1.105 44 I HN 0.424 nan 8.210 nan 0.000 0.427 45 A N 0.902 123.730 122.820 0.014 0.000 2.599 45 A HA 0.698 5.018 4.320 -0.000 0.000 0.294 45 A C -0.389 177.168 177.584 -0.047 0.000 1.055 45 A CA 0.086 52.113 52.037 -0.017 0.000 0.683 45 A CB 0.877 19.861 19.000 -0.027 0.000 1.278 45 A HN 0.314 nan 8.150 nan 0.000 0.412 46 T N -1.388 113.134 114.554 -0.052 0.000 2.887 46 T HA 0.987 5.336 4.350 -0.000 0.000 0.292 46 T C 0.046 174.704 174.700 -0.070 0.000 1.087 46 T CA -0.153 61.904 62.100 -0.072 0.000 1.009 46 T CB 1.737 70.569 68.868 -0.059 0.000 1.203 46 T HN 2.524 nan 8.240 nan 0.000 0.518 47 G N -0.574 108.178 108.800 -0.080 0.000 2.349 47 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 47 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 47 G C -2.132 172.728 174.900 -0.067 0.000 1.380 47 G CA -0.436 44.623 45.100 -0.068 0.000 0.811 47 G HN 1.077 nan 8.290 nan 0.000 0.519 48 V N 0.798 120.681 119.914 -0.052 0.000 2.686 48 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 48 V C 0.611 176.680 176.094 -0.042 0.000 1.065 48 V CA -0.263 62.013 62.300 -0.041 0.000 0.894 48 V CB 1.775 33.583 31.823 -0.025 0.000 1.004 48 V HN 1.319 nan 8.190 nan 0.000 0.424 49 T N 0.659 115.186 114.554 -0.044 0.000 2.932 49 T HA 0.280 4.630 4.350 -0.000 0.000 0.312 49 T C 0.003 174.681 174.700 -0.036 0.000 1.071 49 T CA -0.536 61.530 62.100 -0.055 0.000 1.128 49 T CB 0.637 69.463 68.868 -0.071 0.000 0.984 49 T HN 0.820 nan 8.240 nan 0.000 0.549 50 D N 1.643 122.024 120.400 -0.031 0.000 2.398 50 D HA 0.386 5.026 4.640 -0.000 0.000 0.264 50 D C 1.535 177.832 176.300 -0.004 0.000 1.263 50 D CA -0.341 53.659 54.000 -0.000 0.000 1.037 50 D CB -0.170 40.652 40.800 0.037 0.000 1.101 50 D HN 0.586 nan 8.370 nan 0.000 0.551 51 A N -1.105 121.721 122.820 0.009 0.000 2.121 51 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 51 A C 1.820 179.405 177.584 0.001 0.000 1.154 51 A CA 1.826 53.867 52.037 0.007 0.000 0.679 51 A CB -1.207 17.800 19.000 0.012 0.000 0.795 51 A HN 0.697 nan 8.150 nan 0.000 0.458 52 T N -4.740 109.817 114.554 0.005 0.000 3.122 52 T HA 0.406 4.756 4.350 -0.000 0.000 0.250 52 T C 1.250 175.930 174.700 -0.033 0.000 1.067 52 T CA 0.973 63.074 62.100 0.001 0.000 0.966 52 T CB -0.094 68.795 68.868 0.035 0.000 1.002 52 T HN 1.617 nan 8.240 nan 0.000 0.542 53 G N 0.924 109.690 108.800 -0.056 0.000 2.147 53 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 53 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 53 G C -0.334 174.502 174.900 -0.106 0.000 1.005 53 G CA 0.230 45.272 45.100 -0.096 0.000 0.713 53 G HN 0.682 nan 8.290 nan 0.000 0.515 54 E N -1.130 118.998 120.200 -0.120 0.000 2.339 54 E HA 0.778 5.128 4.350 -0.000 0.000 0.262 54 E C -0.327 176.112 176.600 -0.269 0.000 0.934 54 E CA -1.123 55.144 56.400 -0.221 0.000 0.802 54 E CB 1.960 31.468 29.700 -0.320 0.000 1.275 54 E HN 0.203 nan 8.360 nan 0.000 0.427 55 I N 1.743 122.097 120.570 -0.360 0.000 2.497 55 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 55 I C -1.009 174.887 176.117 -0.369 0.000 1.060 55 I CA -0.586 60.547 61.300 -0.278 0.000 1.071 55 I CB 1.175 39.081 38.000 -0.158 0.000 1.216 55 I HN 0.434 nan 8.210 nan 0.000 0.442 56 H N 5.574 124.613 119.070 -0.052 0.000 2.511 56 H HA 0.316 4.872 4.556 0.000 0.000 0.346 56 H C 0.063 175.356 175.328 -0.058 0.000 1.128 56 H CA -0.229 55.785 56.048 -0.057 0.000 1.342 56 H CB 0.567 30.301 29.762 -0.046 0.000 1.470 56 H HN 0.476 nan 8.280 nan 0.000 0.546 57 N N 1.501 120.228 118.700 0.046 0.000 2.714 57 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 57 N C 0.689 176.178 175.510 -0.036 0.000 1.024 57 N CA 0.281 53.330 53.050 -0.002 0.000 0.726 57 N CB -0.981 37.516 38.487 0.017 0.000 0.908 57 N HN 0.451 nan 8.380 nan 0.000 0.542 58 L N 0.005 121.181 121.223 -0.078 0.000 2.027 58 L HA 0.172 4.511 4.340 -0.000 0.000 0.206 58 L C 1.226 178.045 176.870 -0.085 0.000 1.074 58 L CA 1.672 56.454 54.840 -0.097 0.000 0.745 58 L CB 0.001 41.975 42.059 -0.142 0.000 0.898 58 L HN 0.539 nan 8.230 nan 0.000 0.433 59 I N -5.722 114.787 120.570 -0.101 0.000 3.352 59 I HA 0.525 4.695 4.170 -0.000 0.000 0.316 59 I C -0.566 175.524 176.117 -0.045 0.000 1.214 59 I CA -0.443 60.819 61.300 -0.065 0.000 0.934 59 I CB 1.688 39.639 38.000 -0.081 0.000 1.310 59 I HN -0.039 nan 8.210 nan 0.000 0.475 60 T N -1.892 112.668 114.554 0.010 0.000 2.949 60 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 60 T C 0.522 175.279 174.700 0.095 0.000 1.034 60 T CA -0.404 61.719 62.100 0.038 0.000 1.018 60 T CB 2.029 70.923 68.868 0.044 0.000 1.135 60 T HN 0.716 nan 8.240 nan 0.000 0.532 61 E N 0.265 120.532 120.200 0.111 0.000 2.049 61 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 61 E C 2.265 178.959 176.600 0.157 0.000 1.007 61 E CA 1.452 57.949 56.400 0.162 0.000 0.809 61 E CB -0.226 29.553 29.700 0.132 0.000 0.749 61 E HN 0.497 nan 8.360 nan 0.000 0.450 62 Q N 0.117 119.983 119.800 0.109 0.000 2.170 62 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 62 Q C 1.977 178.043 176.000 0.111 0.000 0.976 62 Q CA 1.206 57.063 55.803 0.091 0.000 0.858 62 Q CB -0.121 28.655 28.738 0.064 0.000 0.907 62 Q HN 0.428 nan 8.270 nan 0.000 0.433 63 Q N -1.251 118.628 119.800 0.130 0.000 2.472 63 Q HA -0.049 4.291 4.340 -0.000 0.000 0.208 63 Q C -0.399 175.758 176.000 0.261 0.000 0.958 63 Q CA 0.092 55.987 55.803 0.153 0.000 0.932 63 Q CB 0.275 29.085 28.738 0.119 0.000 1.007 63 Q HN 0.071 nan 8.270 nan 0.000 0.508 64 F N 2.018 121.997 119.950 0.048 0.000 2.530 64 F HA 0.407 4.934 4.527 -0.000 0.000 0.318 64 F C -2.459 173.375 175.800 0.057 0.000 1.356 64 F CA -2.926 55.078 58.000 0.006 0.000 1.135 64 F CB 0.930 39.872 39.000 -0.096 0.000 1.315 64 F HN -0.057 nan 8.300 nan 0.000 0.549 65 P HA 0.323 nan 4.420 nan 0.000 0.279 65 P C -0.547 176.663 177.300 -0.150 0.000 1.276 65 P CA -0.418 62.639 63.100 -0.072 0.000 0.801 65 P CB 1.124 32.824 31.700 0.001 0.000 1.127 66 A N 0.008 122.768 122.820 -0.100 0.000 2.561 66 A HA 0.472 4.792 4.320 -0.000 0.000 0.234 66 A C 0.798 178.322 177.584 -0.100 0.000 1.055 66 A CA 1.222 53.205 52.037 -0.089 0.000 0.756 66 A CB -1.355 17.663 19.000 0.030 0.000 0.986 66 A HN 0.932 nan 8.150 nan 0.000 0.505 67 G N -0.620 108.092 108.800 -0.146 0.000 2.359 67 G HA2 0.435 4.395 3.960 -0.000 0.000 0.293 67 G HA3 0.435 4.395 3.960 -0.000 0.000 0.293 67 G C -1.267 173.457 174.900 -0.294 0.000 1.300 67 G CA -0.259 44.700 45.100 -0.235 0.000 0.888 67 G HN 1.246 nan 8.290 nan 0.000 0.541 68 V N 0.776 120.460 119.914 -0.384 0.000 2.465 68 V HA 0.633 4.753 4.120 -0.000 0.000 0.279 68 V C -0.622 175.196 176.094 -0.460 0.000 1.045 68 V CA -0.215 61.894 62.300 -0.319 0.000 0.938 68 V CB 0.718 32.413 31.823 -0.214 0.000 0.986 68 V HN 0.579 nan 8.190 nan 0.000 0.467 69 Y N 3.490 123.529 120.300 -0.434 0.000 2.562 69 Y HA 0.710 5.260 4.550 -0.000 0.000 0.343 69 Y C 0.256 176.010 175.900 -0.243 0.000 1.025 69 Y CA -0.947 56.953 58.100 -0.333 0.000 1.082 69 Y CB 1.776 39.886 38.460 -0.583 0.000 1.264 69 Y HN 0.484 nan 8.280 nan 0.000 0.478 70 R N 1.309 121.818 120.500 0.015 0.000 2.532 70 R HA 0.752 5.092 4.340 -0.000 0.000 0.297 70 R C -2.411 173.832 176.300 -0.094 0.000 0.984 70 R CA -0.595 55.402 56.100 -0.171 0.000 0.884 70 R CB 1.402 31.208 30.300 -0.824 0.000 1.182 70 R HN 0.568 nan 8.270 nan 0.000 0.442 71 V N 4.222 124.131 119.914 -0.009 0.000 2.378 71 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 71 V C -0.390 175.530 176.094 -0.291 0.000 1.016 71 V CA -0.682 61.514 62.300 -0.174 0.000 0.840 71 V CB 1.569 33.307 31.823 -0.141 0.000 0.994 71 V HN 0.783 nan 8.190 nan 0.000 0.431 72 E N 4.428 124.401 120.200 -0.379 0.000 2.134 72 E HA 0.490 4.839 4.350 -0.000 0.000 0.278 72 E C -1.451 174.913 176.600 -0.394 0.000 0.959 72 E CA -0.336 55.898 56.400 -0.277 0.000 0.783 72 E CB 1.603 31.174 29.700 -0.214 0.000 1.095 72 E HN 0.514 nan 8.360 nan 0.000 0.399 73 F N 1.511 121.379 119.950 -0.137 0.000 2.427 73 F HA 0.128 4.654 4.527 -0.000 0.000 0.346 73 F C 0.729 176.451 175.800 -0.131 0.000 1.120 73 F CA -0.966 56.944 58.000 -0.151 0.000 1.033 73 F CB 1.066 39.940 39.000 -0.210 0.000 1.126 73 F HN 0.292 nan 8.300 nan 0.000 0.462 74 D N 2.204 122.639 120.400 0.058 0.000 2.551 74 D HA 0.028 4.668 4.640 -0.000 0.000 0.223 74 D C 1.349 177.682 176.300 0.054 0.000 1.144 74 D CA 0.101 54.122 54.000 0.035 0.000 1.025 74 D CB 0.314 41.121 40.800 0.012 0.000 1.085 74 D HN 0.656 nan 8.370 nan 0.000 0.506 75 T N -0.640 113.950 114.554 0.059 0.000 3.023 75 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 75 T C 1.758 176.593 174.700 0.226 0.000 1.093 75 T CA 0.500 62.649 62.100 0.082 0.000 1.129 75 T CB 0.138 69.046 68.868 0.068 0.000 0.899 75 T HN 0.216 nan 8.240 nan 0.000 0.491 76 K N 1.383 121.898 120.400 0.192 0.000 2.057 76 K HA 0.062 4.382 4.320 -0.000 0.000 0.207 76 K C 2.592 179.291 176.600 0.165 0.000 1.049 76 K CA 1.158 57.567 56.287 0.203 0.000 0.931 76 K CB -0.542 32.021 32.500 0.105 0.000 0.714 76 K HN 0.405 nan 8.250 nan 0.000 0.440 77 A N 0.244 123.125 122.820 0.103 0.000 1.930 77 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 77 A C 2.015 179.626 177.584 0.044 0.000 1.175 77 A CA 1.282 53.357 52.037 0.064 0.000 0.627 77 A CB -0.802 18.223 19.000 0.041 0.000 0.815 77 A HN 0.575 nan 8.150 nan 0.000 0.443 78 Y N -1.050 119.193 120.300 -0.095 0.000 2.145 78 Y HA -0.251 4.298 4.550 -0.000 0.000 0.286 78 Y C 2.077 177.827 175.900 -0.250 0.000 1.145 78 Y CA 1.845 59.800 58.100 -0.242 0.000 1.148 78 Y CB -0.473 37.731 38.460 -0.427 0.000 0.981 78 Y HN 0.455 nan 8.280 nan 0.000 0.507 79 W N 0.062 121.368 121.300 0.010 0.000 2.381 79 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 79 W C 2.541 179.007 176.519 -0.089 0.000 1.205 79 W CA 1.667 58.976 57.345 -0.059 0.000 1.285 79 W CB -0.735 28.774 29.460 0.081 0.000 1.133 79 W HN -0.115 nan 8.180 nan 0.000 0.521 80 T N 0.248 114.901 114.554 0.165 0.000 2.699 80 T HA -0.297 4.052 4.350 -0.000 0.000 0.268 80 T C 1.425 176.131 174.700 0.010 0.000 1.036 80 T CA 1.828 63.977 62.100 0.083 0.000 1.147 80 T CB -0.638 68.266 68.868 0.060 0.000 0.862 80 T HN 0.071 nan 8.240 nan 0.000 0.446 81 N N 0.573 119.235 118.700 -0.064 0.000 2.381 81 N HA -0.052 4.687 4.740 -0.000 0.000 0.182 81 N C 1.728 177.153 175.510 -0.142 0.000 1.025 81 N CA 0.749 53.736 53.050 -0.105 0.000 0.888 81 N CB -0.134 38.273 38.487 -0.134 0.000 0.965 81 N HN 0.299 nan 8.380 nan 0.000 0.438 82 Q N -1.120 118.565 119.800 -0.190 0.000 2.392 82 Q HA 0.269 4.608 4.340 -0.000 0.000 0.203 82 Q C 0.632 176.637 176.000 0.009 0.000 0.917 82 Q CA 0.609 56.326 55.803 -0.144 0.000 0.939 82 Q CB 0.204 28.790 28.738 -0.254 0.000 1.063 82 Q HN 0.354 nan 8.270 nan 0.000 0.516 83 G N -0.897 107.926 108.800 0.039 0.000 2.144 83 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 83 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 83 G C -0.001 174.955 174.900 0.094 0.000 0.988 83 G CA 0.237 45.372 45.100 0.058 0.000 0.659 83 G HN 0.254 nan 8.290 nan 0.000 0.522 84 S N -0.006 115.787 115.700 0.156 0.000 2.621 84 S HA 0.792 5.262 4.470 -0.000 0.000 0.302 84 S C 0.206 174.893 174.600 0.144 0.000 1.093 84 S CA 0.102 58.389 58.200 0.145 0.000 1.017 84 S CB 1.865 65.160 63.200 0.157 0.000 1.077 84 S HN 1.041 nan 8.310 nan 0.000 0.517 85 T N 1.205 115.827 114.554 0.112 0.000 2.756 85 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 85 T C -2.687 172.058 174.700 0.076 0.000 0.985 85 T CA -1.774 60.392 62.100 0.109 0.000 0.955 85 T CB 0.880 69.814 68.868 0.111 0.000 0.930 85 T HN 0.305 nan 8.240 nan 0.000 0.451 86 P HA 0.333 nan 4.420 nan 0.000 0.280 86 P C 0.208 177.266 177.300 -0.403 0.000 1.272 86 P CA -0.895 62.086 63.100 -0.198 0.000 0.819 86 P CB 1.167 32.892 31.700 0.042 0.000 1.122 87 F N 0.492 119.900 119.950 -0.904 0.000 2.188 87 F HA 0.095 4.622 4.527 -0.000 0.000 0.289 87 F C 0.913 176.426 175.800 -0.480 0.000 1.082 87 F CA 0.824 58.238 58.000 -0.978 0.000 1.282 87 F CB -0.872 37.322 39.000 -1.344 0.000 1.060 87 F HN 0.270 nan 8.300 nan 0.000 0.493 88 H N 0.256 119.205 119.070 -0.203 0.000 2.652 88 H HA 0.160 4.716 4.556 -0.000 0.000 0.349 88 H C 1.089 176.350 175.328 -0.112 0.000 1.099 88 H CA 0.404 56.365 56.048 -0.145 0.000 1.417 88 H CB 1.093 30.987 29.762 0.219 0.000 1.457 88 H HN 0.124 nan 8.280 nan 0.000 0.568 89 E N 1.784 121.969 120.200 -0.025 0.000 2.216 89 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 89 E C -0.299 176.327 176.600 0.044 0.000 0.988 89 E CA 0.356 56.746 56.400 -0.017 0.000 0.834 89 E CB 0.525 30.193 29.700 -0.055 0.000 0.772 89 E HN 0.287 nan 8.360 nan 0.000 0.479 90 V N -1.458 118.506 119.914 0.083 0.000 3.300 90 V HA 0.665 4.785 4.120 -0.000 0.000 0.289 90 V C -1.994 174.119 176.094 0.032 0.000 1.533 90 V CA -0.445 61.886 62.300 0.051 0.000 1.059 90 V CB 1.764 33.598 31.823 0.018 0.000 1.161 90 V HN 0.018 nan 8.190 nan 0.000 0.462 91 A N 2.790 125.565 122.820 -0.076 0.000 2.319 91 A HA 0.885 5.205 4.320 -0.000 0.000 0.310 91 A C -0.704 176.887 177.584 0.012 0.000 1.152 91 A CA -0.484 51.389 52.037 -0.274 0.000 0.783 91 A CB 0.971 19.400 19.000 -0.952 0.000 1.184 91 A HN 0.819 nan 8.150 nan 0.000 0.474 92 E N 1.061 121.309 120.200 0.080 0.000 2.183 92 E HA 0.545 4.895 4.350 -0.000 0.000 0.271 92 E C -1.222 175.482 176.600 0.174 0.000 0.919 92 E CA -0.746 55.714 56.400 0.100 0.000 0.781 92 E CB 2.489 32.209 29.700 0.033 0.000 1.140 92 E HN 0.343 nan 8.360 nan 0.000 0.402 93 V N 3.577 123.619 119.914 0.213 0.000 2.376 93 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 93 V C -0.659 175.638 176.094 0.338 0.000 1.015 93 V CA -0.753 61.715 62.300 0.279 0.000 0.834 93 V CB 1.514 33.534 31.823 0.328 0.000 1.001 93 V HN 0.409 nan 8.190 nan 0.000 0.428 94 V N 6.866 126.974 119.914 0.323 0.000 2.448 94 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 94 V C -0.533 175.803 176.094 0.402 0.000 1.025 94 V CA -0.543 61.937 62.300 0.301 0.000 0.859 94 V CB 1.268 33.214 31.823 0.205 0.000 0.988 94 V HN 0.815 nan 8.190 nan 0.000 0.431 95 F N 1.033 121.083 119.950 0.167 0.000 2.668 95 F HA 0.653 5.180 4.527 -0.000 0.000 0.309 95 F C -0.957 174.905 175.800 0.104 0.000 1.117 95 F CA -1.069 57.012 58.000 0.134 0.000 0.951 95 F CB 1.493 40.572 39.000 0.133 0.000 1.323 95 F HN 0.359 nan 8.300 nan 0.000 0.451 96 D N 1.869 122.345 120.400 0.127 0.000 2.308 96 D HA 0.532 5.172 4.640 -0.000 0.000 0.251 96 D C -0.757 175.459 176.300 -0.140 0.000 1.127 96 D CA 0.247 54.195 54.000 -0.087 0.000 0.876 96 D CB 1.851 42.619 40.800 -0.054 0.000 1.176 96 D HN 0.939 nan 8.370 nan 0.000 0.446 97 A N 3.830 126.442 122.820 -0.347 0.000 2.318 97 A HA 0.485 4.805 4.320 -0.000 0.000 0.324 97 A C -0.936 176.350 177.584 -0.495 0.000 1.170 97 A CA -0.586 51.195 52.037 -0.428 0.000 0.810 97 A CB 0.498 19.069 19.000 -0.714 0.000 1.198 97 A HN 0.739 nan 8.150 nan 0.000 0.484 98 H N 3.153 122.338 119.070 0.192 0.000 2.348 98 H HA 0.289 4.845 4.556 -0.000 0.000 0.232 98 H C -2.250 173.216 175.328 0.230 0.000 1.419 98 H CA -1.499 54.644 56.048 0.158 0.000 1.416 98 H CB 0.962 30.823 29.762 0.165 0.000 1.510 98 H HN 0.500 nan 8.280 nan 0.000 0.507 99 P HA 0.025 nan 4.420 nan 0.000 0.249 99 P C -0.549 176.853 177.300 0.171 0.000 1.593 99 P CA -0.278 62.996 63.100 0.291 0.000 0.896 99 P CB -0.059 31.772 31.700 0.219 0.000 1.581 100 E N 0.811 121.092 120.200 0.134 0.000 2.292 100 E HA 0.369 4.719 4.350 -0.000 0.000 0.265 100 E C 1.562 178.166 176.600 0.007 0.000 1.093 100 E CA 0.923 57.359 56.400 0.061 0.000 0.922 100 E CB -0.494 29.238 29.700 0.052 0.000 1.001 100 E HN 0.314 nan 8.360 nan 0.000 0.444 101 G N 3.347 112.115 108.800 -0.053 0.000 2.972 101 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.265 101 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.265 101 G C 0.727 175.458 174.900 -0.282 0.000 1.506 101 G CA 0.093 45.059 45.100 -0.224 0.000 1.016 101 G HN 0.646 nan 8.290 nan 0.000 0.563 102 H N 1.411 120.451 119.070 -0.049 0.000 2.516 102 H HA 0.169 4.725 4.556 -0.000 0.000 0.284 102 H C 1.782 176.949 175.328 -0.268 0.000 0.999 102 H CA 0.613 56.557 56.048 -0.172 0.000 1.303 102 H CB 0.027 29.689 29.762 -0.167 0.000 1.452 102 H HN 0.507 nan 8.280 nan 0.000 0.530 103 R N 2.159 122.664 120.500 0.008 0.000 3.491 103 R HA -0.122 4.218 4.340 -0.000 0.000 0.269 103 R C -0.824 175.538 176.300 0.103 0.000 0.661 103 R CA 0.487 56.589 56.100 0.004 0.000 1.041 103 R CB -0.483 29.869 30.300 0.087 0.000 0.934 103 R HN 0.445 nan 8.270 nan 0.000 0.360 104 H N 2.388 121.469 119.070 0.019 0.000 2.533 104 H HA 0.284 4.840 4.556 -0.000 0.000 0.343 104 H C -1.051 174.218 175.328 -0.099 0.000 1.160 104 H CA -0.937 55.154 56.048 0.071 0.000 1.218 104 H CB 1.268 31.055 29.762 0.041 0.000 1.566 104 H HN 0.426 nan 8.280 nan 0.000 0.522 105 Y N 0.590 120.977 120.300 0.145 0.000 2.350 105 Y HA 0.264 4.814 4.550 -0.000 0.000 0.338 105 Y C -0.160 175.703 175.900 -0.062 0.000 0.961 105 Y CA -0.688 57.431 58.100 0.031 0.000 1.100 105 Y CB 2.138 40.617 38.460 0.031 0.000 1.179 105 Y HN 0.517 nan 8.280 nan 0.000 0.454 106 T N 5.335 119.912 114.554 0.038 0.000 2.786 106 T HA 0.493 4.843 4.350 -0.000 0.000 0.283 106 T C -0.494 174.182 174.700 -0.039 0.000 0.992 106 T CA -0.663 61.428 62.100 -0.015 0.000 0.954 106 T CB 0.309 69.162 68.868 -0.025 0.000 0.934 106 T HN 0.368 nan 8.240 nan 0.000 0.440 107 L N 3.213 124.408 121.223 -0.048 0.000 2.259 107 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 107 L C 0.578 177.413 176.870 -0.059 0.000 1.051 107 L CA -0.888 53.921 54.840 -0.052 0.000 0.824 107 L CB 0.636 42.704 42.059 0.015 0.000 1.206 107 L HN 0.642 nan 8.230 nan 0.000 0.429 108 A N 4.652 127.428 122.820 -0.075 0.000 2.309 108 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 108 A C -0.838 176.663 177.584 -0.137 0.000 1.165 108 A CA -0.382 51.598 52.037 -0.094 0.000 0.821 108 A CB 1.207 20.170 19.000 -0.062 0.000 1.102 108 A HN 0.578 nan 8.150 nan 0.000 0.500 109 L N 2.814 123.918 121.223 -0.199 0.000 2.476 109 L HA 0.623 4.962 4.340 -0.000 0.000 0.269 109 L C -1.566 175.195 176.870 -0.182 0.000 0.965 109 L CA -0.448 54.236 54.840 -0.261 0.000 0.845 109 L CB 1.850 43.551 42.059 -0.595 0.000 1.259 109 L HN 0.635 nan 8.230 nan 0.000 0.403 110 L N 5.968 127.148 121.223 -0.071 0.000 2.280 110 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 110 L C -1.462 175.457 176.870 0.082 0.000 1.023 110 L CA -0.083 54.754 54.840 -0.005 0.000 0.819 110 L CB 1.125 43.197 42.059 0.022 0.000 1.212 110 L HN 0.572 nan 8.230 nan 0.000 0.420 111 L N 4.425 125.718 121.223 0.117 0.000 2.307 111 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 111 L C -0.072 177.130 176.870 0.553 0.000 1.023 111 L CA -0.352 54.686 54.840 0.329 0.000 0.810 111 L CB 1.721 43.936 42.059 0.261 0.000 1.231 111 L HN 0.608 nan 8.230 nan 0.000 0.423 112 S N 1.960 117.944 115.700 0.474 0.000 2.599 112 S HA 0.438 4.908 4.470 -0.000 0.000 0.287 112 S C -2.055 172.389 174.600 -0.260 0.000 1.105 112 S CA -1.025 57.280 58.200 0.175 0.000 0.899 112 S CB 2.362 65.621 63.200 0.099 0.000 1.100 112 S HN 0.354 nan 8.310 nan 0.000 0.482 113 P HA -0.029 nan 4.420 nan 0.000 0.216 113 P C 0.203 177.387 177.300 -0.194 0.000 1.150 113 P CA 1.390 63.926 63.100 -0.940 0.000 0.843 113 P CB 0.080 31.446 31.700 -0.557 0.000 0.787 114 F N -1.781 118.086 119.950 -0.139 0.000 2.735 114 F HA 0.400 4.927 4.527 -0.000 0.000 0.304 114 F C 0.635 176.478 175.800 0.072 0.000 1.119 114 F CA -0.061 57.926 58.000 -0.021 0.000 1.280 114 F CB 0.459 39.376 39.000 -0.139 0.000 0.994 114 F HN -0.252 nan 8.300 nan 0.000 0.520 115 S N 0.056 115.929 115.700 0.288 0.000 2.543 115 S HA 0.607 5.077 4.470 -0.000 0.000 0.274 115 S C -1.769 172.968 174.600 0.228 0.000 1.149 115 S CA -0.468 57.862 58.200 0.217 0.000 0.866 115 S CB 0.762 64.021 63.200 0.099 0.000 1.111 115 S HN 0.175 nan 8.310 nan 0.000 0.457 116 Y N -0.402 119.917 120.300 0.032 0.000 2.562 116 Y HA 0.822 5.372 4.550 -0.000 0.000 0.345 116 Y C -0.737 175.141 175.900 -0.038 0.000 1.045 116 Y CA -0.916 57.170 58.100 -0.023 0.000 1.028 116 Y CB 1.319 39.721 38.460 -0.098 0.000 1.297 116 Y HN 0.422 nan 8.280 nan 0.000 0.463 117 T N 2.047 116.694 114.554 0.155 0.000 2.812 117 T HA 0.433 4.783 4.350 -0.000 0.000 0.282 117 T C -0.868 173.890 174.700 0.097 0.000 0.990 117 T CA -0.644 61.500 62.100 0.073 0.000 0.960 117 T CB 1.232 70.120 68.868 0.033 0.000 0.948 117 T HN 0.833 nan 8.240 nan 0.000 0.438 118 T N 2.868 117.480 114.554 0.096 0.000 2.770 118 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 118 T C -0.516 174.199 174.700 0.025 0.000 0.988 118 T CA -0.311 61.822 62.100 0.054 0.000 0.957 118 T CB 0.506 69.443 68.868 0.116 0.000 0.930 118 T HN 0.556 nan 8.240 nan 0.000 0.443 119 T N 3.357 117.907 114.554 -0.007 0.000 2.901 119 T HA 0.834 5.184 4.350 -0.000 0.000 0.293 119 T C -0.835 173.849 174.700 -0.026 0.000 1.084 119 T CA -0.806 61.289 62.100 -0.007 0.000 1.008 119 T CB 1.719 70.581 68.868 -0.010 0.000 1.170 119 T HN 0.906 nan 8.240 nan 0.000 0.509 120 A N 1.111 123.918 122.820 -0.021 0.000 2.386 120 A HA 0.795 5.115 4.320 -0.000 0.000 0.311 120 A C -1.084 176.484 177.584 -0.027 0.000 1.068 120 A CA -0.681 51.335 52.037 -0.036 0.000 0.743 120 A CB 1.329 20.305 19.000 -0.039 0.000 1.258 120 A HN 0.648 nan 8.150 nan 0.000 0.429 121 V N 2.581 122.473 119.914 -0.038 0.000 2.378 121 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 121 V C -0.597 175.443 176.094 -0.090 0.000 1.016 121 V CA -0.453 61.820 62.300 -0.046 0.000 0.840 121 V CB 1.279 33.081 31.823 -0.033 0.000 0.994 121 V HN 0.640 nan 8.190 nan 0.000 0.431 122 V N 4.313 124.149 119.914 -0.130 0.000 2.409 122 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 122 V C 0.467 176.452 176.094 -0.182 0.000 1.020 122 V CA -0.504 61.627 62.300 -0.281 0.000 0.848 122 V CB 1.988 33.603 31.823 -0.345 0.000 0.990 122 V HN 0.968 nan 8.190 nan 0.000 0.430 123 S N 3.858 119.457 115.700 -0.167 0.000 2.603 123 S HA 0.535 5.005 4.470 -0.000 0.000 0.268 123 S C 0.450 174.998 174.600 -0.087 0.000 1.317 123 S CA -0.128 58.015 58.200 -0.094 0.000 1.012 123 S CB 1.351 64.511 63.200 -0.066 0.000 0.926 123 S HN 1.007 nan 8.310 nan 0.000 0.539 124 S N 0.965 116.633 115.700 -0.052 0.000 2.666 124 S HA 0.725 5.195 4.470 -0.000 0.000 0.279 124 S C 0.503 175.107 174.600 0.007 0.000 1.149 124 S CA -0.267 57.920 58.200 -0.022 0.000 1.020 124 S CB 0.004 63.195 63.200 -0.016 0.000 1.127 124 S HN 1.544 nan 8.310 nan 0.000 0.537 125 V N 0.000 119.945 119.914 0.052 0.000 2.409 125 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 125 V CA 0.000 62.406 62.300 0.176 0.000 1.235 125 V CB 0.000 31.934 31.823 0.185 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556