REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sn5_1_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 0.000 177.191 177.300 -0.181 0.000 1.155 11 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 11 P CB 0.000 31.784 31.700 0.140 0.000 0.726 12 L N 1.713 122.659 121.223 -0.461 0.000 2.298 12 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 12 L C -0.549 176.174 176.870 -0.244 0.000 1.013 12 L CA -0.346 54.244 54.840 -0.416 0.000 0.824 12 L CB 0.982 42.593 42.059 -0.746 0.000 1.221 12 L HN -0.013 nan 8.230 nan 0.000 0.418 13 M N 4.815 124.328 119.600 -0.145 0.000 2.716 13 M HA 0.763 5.243 4.480 -0.000 0.000 0.307 13 M C -0.798 175.453 176.300 -0.082 0.000 1.223 13 M CA -0.972 54.253 55.300 -0.124 0.000 0.871 13 M CB 2.440 34.976 32.600 -0.106 0.000 1.739 13 M HN 0.431 nan 8.290 nan 0.000 0.475 14 V N -0.448 119.417 119.914 -0.082 0.000 3.040 14 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 14 V C -1.561 174.486 176.094 -0.078 0.000 1.115 14 V CA -0.733 61.546 62.300 -0.036 0.000 0.998 14 V CB 2.230 34.101 31.823 0.080 0.000 1.042 14 V HN 0.836 nan 8.190 nan 0.000 0.433 15 K N 3.059 123.406 120.400 -0.089 0.000 2.687 15 K HA 0.643 4.963 4.320 -0.000 0.000 0.249 15 K C -1.579 174.934 176.600 -0.145 0.000 0.994 15 K CA -0.374 55.851 56.287 -0.104 0.000 0.913 15 K CB 0.968 33.421 32.500 -0.078 0.000 1.202 15 K HN 0.861 nan 8.250 nan 0.000 0.460 16 I N 5.859 126.325 120.570 -0.173 0.000 2.339 16 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 16 I C -0.375 175.622 176.117 -0.200 0.000 0.994 16 I CA -0.951 60.202 61.300 -0.244 0.000 1.191 16 I CB 1.055 38.857 38.000 -0.330 0.000 1.343 16 I HN 0.338 nan 8.210 nan 0.000 0.458 17 L N 4.998 126.123 121.223 -0.163 0.000 2.334 17 L HA 0.465 4.804 4.340 -0.000 0.000 0.273 17 L C -0.307 176.518 176.870 -0.076 0.000 1.013 17 L CA -0.710 54.071 54.840 -0.098 0.000 0.816 17 L CB 1.898 43.929 42.059 -0.046 0.000 1.278 17 L HN 0.534 nan 8.230 nan 0.000 0.431 18 D N 1.590 121.976 120.400 -0.022 0.000 2.359 18 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 18 D C 0.510 176.904 176.300 0.157 0.000 1.118 18 D CA -0.264 53.789 54.000 0.089 0.000 0.844 18 D CB 2.141 43.006 40.800 0.109 0.000 1.059 18 D HN 0.624 nan 8.370 nan 0.000 0.493 19 A N 3.429 126.379 122.820 0.216 0.000 2.168 19 A HA -0.005 4.314 4.320 -0.000 0.000 0.215 19 A C 1.940 179.628 177.584 0.173 0.000 1.152 19 A CA 0.510 52.646 52.037 0.165 0.000 0.716 19 A CB 0.130 19.222 19.000 0.154 0.000 0.794 19 A HN 0.493 nan 8.150 nan 0.000 0.465 20 V N -0.206 119.864 119.914 0.259 0.000 2.379 20 V HA -0.079 4.041 4.120 -0.000 0.000 0.243 20 V C 2.150 178.340 176.094 0.160 0.000 1.035 20 V CA 1.637 64.066 62.300 0.214 0.000 1.035 20 V CB -0.299 31.708 31.823 0.306 0.000 0.673 20 V HN 0.358 nan 8.190 nan 0.000 0.457 21 K N 0.007 120.508 120.400 0.169 0.000 2.379 21 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 21 K C 1.481 178.129 176.600 0.079 0.000 1.031 21 K CA 0.824 57.178 56.287 0.112 0.000 1.037 21 K CB 0.065 32.631 32.500 0.109 0.000 0.824 21 K HN 0.536 nan 8.250 nan 0.000 0.516 22 G N 2.807 111.654 108.800 0.078 0.000 2.221 22 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 22 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 22 G C 0.219 175.142 174.900 0.038 0.000 1.041 22 G CA 1.072 46.203 45.100 0.052 0.000 0.807 22 G HN 0.451 nan 8.290 nan 0.000 0.502 23 T N -3.404 111.174 114.554 0.041 0.000 2.887 23 T HA 0.782 5.132 4.350 -0.000 0.000 0.292 23 T C -3.079 171.623 174.700 0.003 0.000 1.087 23 T CA -1.807 60.306 62.100 0.023 0.000 1.009 23 T CB 3.234 72.118 68.868 0.028 0.000 1.203 23 T HN -0.027 nan 8.240 nan 0.000 0.518 24 P HA 0.408 nan 4.420 nan 0.000 0.270 24 P C -0.996 176.257 177.300 -0.078 0.000 1.223 24 P CA -0.401 62.665 63.100 -0.057 0.000 0.785 24 P CB 0.187 31.858 31.700 -0.049 0.000 0.923 25 A N 2.192 124.900 122.820 -0.187 0.000 2.294 25 A HA 0.580 4.900 4.320 -0.000 0.000 0.316 25 A C 0.641 178.088 177.584 -0.228 0.000 1.359 25 A CA -0.204 51.627 52.037 -0.343 0.000 0.956 25 A CB -0.547 17.947 19.000 -0.843 0.000 1.155 25 A HN 0.574 nan 8.150 nan 0.000 0.544 26 G N 0.386 109.163 108.800 -0.038 0.000 2.425 26 G HA2 0.469 4.428 3.960 -0.000 0.000 0.302 26 G HA3 0.469 4.428 3.960 -0.000 0.000 0.302 26 G C 0.436 175.357 174.900 0.035 0.000 1.159 26 G CA 0.195 45.289 45.100 -0.010 0.000 0.865 26 G HN 1.423 nan 8.290 nan 0.000 0.515 27 S N -1.689 114.014 115.700 0.005 0.000 3.698 27 S HA -0.186 4.284 4.470 -0.000 0.000 0.338 27 S C 0.257 174.872 174.600 0.026 0.000 1.089 27 S CA 0.500 58.712 58.200 0.019 0.000 0.991 27 S CB -1.552 61.670 63.200 0.036 0.000 0.909 27 S HN 0.803 nan 8.310 nan 0.000 0.485 28 V N 1.473 121.369 119.914 -0.030 0.000 2.385 28 V HA 0.643 4.762 4.120 -0.000 0.000 0.269 28 V C 0.751 176.836 176.094 -0.016 0.000 1.043 28 V CA -0.124 62.152 62.300 -0.041 0.000 0.906 28 V CB 1.092 32.828 31.823 -0.145 0.000 0.995 28 V HN 0.659 nan 8.190 nan 0.000 0.467 29 A N 6.723 129.537 122.820 -0.010 0.000 2.440 29 A HA 0.732 5.051 4.320 -0.000 0.000 0.251 29 A C -0.446 177.094 177.584 -0.072 0.000 1.089 29 A CA -0.103 51.912 52.037 -0.036 0.000 0.779 29 A CB 0.164 19.147 19.000 -0.029 0.000 1.022 29 A HN 1.080 nan 8.150 nan 0.000 0.492 30 L N 0.095 121.237 121.223 -0.136 0.000 2.409 30 L HA 0.896 5.236 4.340 -0.000 0.000 0.255 30 L C -0.628 176.101 176.870 -0.235 0.000 1.027 30 L CA -0.916 53.759 54.840 -0.275 0.000 0.834 30 L CB 1.944 43.702 42.059 -0.502 0.000 1.426 30 L HN 0.719 nan 8.230 nan 0.000 0.411 31 K N 0.599 120.831 120.400 -0.279 0.000 2.464 31 K HA 0.826 5.146 4.320 -0.000 0.000 0.253 31 K C -1.701 174.775 176.600 -0.207 0.000 0.933 31 K CA -0.846 55.324 56.287 -0.194 0.000 0.801 31 K CB 2.628 35.041 32.500 -0.145 0.000 1.271 31 K HN 0.455 nan 8.250 nan 0.000 0.430 32 V N 1.604 121.446 119.914 -0.120 0.000 2.417 32 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 32 V C -0.557 175.548 176.094 0.018 0.000 1.024 32 V CA -0.555 61.717 62.300 -0.046 0.000 0.861 32 V CB 1.553 33.377 31.823 0.003 0.000 0.985 32 V HN 0.891 nan 8.190 nan 0.000 0.436 33 S N 3.418 119.136 115.700 0.030 0.000 2.566 33 S HA 0.598 5.067 4.470 -0.000 0.000 0.298 33 S C -0.825 173.910 174.600 0.226 0.000 1.083 33 S CA -0.636 57.623 58.200 0.099 0.000 0.978 33 S CB 2.022 65.209 63.200 -0.021 0.000 1.073 33 S HN 0.793 nan 8.310 nan 0.000 0.491 34 Q N 1.564 121.477 119.800 0.188 0.000 2.333 34 Q HA 0.396 4.736 4.340 -0.000 0.000 0.267 34 Q C -1.098 174.854 176.000 -0.080 0.000 1.012 34 Q CA -0.694 55.025 55.803 -0.140 0.000 0.824 34 Q CB 1.163 29.749 28.738 -0.253 0.000 1.290 34 Q HN 0.532 nan 8.270 nan 0.000 0.449 35 K N 2.131 122.309 120.400 -0.370 0.000 2.368 35 K HA 0.108 4.427 4.320 -0.000 0.000 0.282 35 K C -0.186 176.121 176.600 -0.488 0.000 1.035 35 K CA 0.103 55.929 56.287 -0.769 0.000 0.973 35 K CB 0.623 32.582 32.500 -0.902 0.000 0.957 35 K HN 0.727 nan 8.250 nan 0.000 0.474 36 T N 0.663 114.952 114.554 -0.442 0.000 2.881 36 T HA 0.331 4.681 4.350 -0.000 0.000 0.278 36 T C 1.358 175.901 174.700 -0.263 0.000 0.982 36 T CA -0.310 61.623 62.100 -0.279 0.000 0.989 36 T CB 1.549 70.294 68.868 -0.205 0.000 1.058 36 T HN 0.540 nan 8.240 nan 0.000 0.529 37 A N 1.057 123.767 122.820 -0.183 0.000 1.940 37 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 37 A C 1.903 179.397 177.584 -0.150 0.000 1.176 37 A CA 1.806 53.752 52.037 -0.152 0.000 0.631 37 A CB -0.992 17.943 19.000 -0.108 0.000 0.814 37 A HN 0.985 nan 8.150 nan 0.000 0.446 38 D N -1.874 118.437 120.400 -0.150 0.000 2.319 38 D HA 0.244 4.884 4.640 -0.000 0.000 0.230 38 D C 1.072 177.272 176.300 -0.167 0.000 1.094 38 D CA 0.892 54.813 54.000 -0.131 0.000 0.856 38 D CB -0.547 40.193 40.800 -0.100 0.000 0.915 38 D HN 0.816 nan 8.370 nan 0.000 0.517 39 G N -0.461 108.193 108.800 -0.245 0.000 2.157 39 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.248 39 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.248 39 G C 0.589 175.229 174.900 -0.433 0.000 0.979 39 G CA 0.029 44.941 45.100 -0.314 0.000 0.650 39 G HN 0.782 nan 8.290 nan 0.000 0.529 40 G N -1.390 107.169 108.800 -0.402 0.000 2.532 40 G HA2 0.571 4.530 3.960 -0.000 0.000 0.291 40 G HA3 0.571 4.530 3.960 -0.000 0.000 0.291 40 G C -0.536 173.976 174.900 -0.646 0.000 1.349 40 G CA -0.843 44.027 45.100 -0.383 0.000 1.038 40 G HN 0.371 nan 8.290 nan 0.000 0.518 41 W N -1.651 119.609 121.300 -0.066 0.000 2.819 41 W HA 0.575 5.235 4.660 -0.000 0.000 0.337 41 W C -0.057 176.422 176.519 -0.067 0.000 1.077 41 W CA -0.602 56.697 57.345 -0.078 0.000 1.226 41 W CB 2.534 31.955 29.460 -0.065 0.000 1.419 41 W HN 0.525 nan 8.180 nan 0.000 0.502 42 T N 2.490 117.154 114.554 0.183 0.000 2.841 42 T HA 0.237 4.587 4.350 -0.000 0.000 0.283 42 T C -0.830 173.934 174.700 0.107 0.000 1.000 42 T CA -0.557 61.602 62.100 0.099 0.000 0.977 42 T CB 1.214 70.101 68.868 0.031 0.000 0.979 42 T HN 0.473 nan 8.240 nan 0.000 0.446 43 Q N 4.150 123.993 119.800 0.070 0.000 2.296 43 Q HA 0.354 4.694 4.340 -0.000 0.000 0.262 43 Q C 0.903 176.933 176.000 0.050 0.000 0.981 43 Q CA -0.233 55.598 55.803 0.047 0.000 0.905 43 Q CB 0.541 29.290 28.738 0.018 0.000 1.186 43 Q HN 0.847 nan 8.270 nan 0.000 0.399 44 I N 0.460 121.069 120.570 0.065 0.000 4.187 44 I HA 0.610 4.780 4.170 -0.000 0.000 0.326 44 I C 0.090 176.233 176.117 0.043 0.000 1.302 44 I CA -0.202 61.143 61.300 0.075 0.000 1.196 44 I CB 0.840 38.925 38.000 0.141 0.000 1.095 44 I HN 0.437 nan 8.210 nan 0.000 0.411 45 A N 0.914 123.744 122.820 0.017 0.000 2.597 45 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 45 A C -0.423 177.136 177.584 -0.043 0.000 1.057 45 A CA 0.101 52.130 52.037 -0.013 0.000 0.674 45 A CB 0.816 19.804 19.000 -0.021 0.000 1.278 45 A HN 0.327 nan 8.150 nan 0.000 0.416 46 T N -1.587 112.936 114.554 -0.051 0.000 2.865 46 T HA 0.988 5.338 4.350 -0.000 0.000 0.294 46 T C 0.048 174.706 174.700 -0.070 0.000 1.119 46 T CA -0.173 61.884 62.100 -0.071 0.000 1.007 46 T CB 1.671 70.504 68.868 -0.059 0.000 1.225 46 T HN 2.530 nan 8.240 nan 0.000 0.515 47 G N -0.683 108.069 108.800 -0.081 0.000 2.441 47 G HA2 0.544 4.503 3.960 -0.000 0.000 0.294 47 G HA3 0.544 4.503 3.960 -0.000 0.000 0.294 47 G C -2.143 172.716 174.900 -0.069 0.000 1.393 47 G CA -0.465 44.593 45.100 -0.070 0.000 0.796 47 G HN 1.082 nan 8.290 nan 0.000 0.494 48 V N 0.753 120.634 119.914 -0.055 0.000 2.686 48 V HA 0.619 4.738 4.120 -0.000 0.000 0.306 48 V C 0.575 176.639 176.094 -0.049 0.000 1.065 48 V CA -0.300 61.973 62.300 -0.045 0.000 0.894 48 V CB 1.781 33.587 31.823 -0.029 0.000 1.004 48 V HN 1.315 nan 8.190 nan 0.000 0.424 49 T N 0.617 115.140 114.554 -0.051 0.000 2.932 49 T HA 0.292 4.642 4.350 -0.000 0.000 0.312 49 T C -0.011 174.658 174.700 -0.050 0.000 1.071 49 T CA -0.520 61.539 62.100 -0.068 0.000 1.128 49 T CB 0.662 69.479 68.868 -0.084 0.000 0.984 49 T HN 0.823 nan 8.240 nan 0.000 0.549 50 D N 1.570 121.939 120.400 -0.052 0.000 2.440 50 D HA 0.401 5.040 4.640 -0.000 0.000 0.269 50 D C 1.523 177.812 176.300 -0.019 0.000 1.249 50 D CA -0.363 53.627 54.000 -0.018 0.000 1.055 50 D CB -0.148 40.661 40.800 0.016 0.000 1.104 50 D HN 0.580 nan 8.370 nan 0.000 0.561 51 A N -1.070 121.749 122.820 -0.001 0.000 2.121 51 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 51 A C 1.832 179.411 177.584 -0.008 0.000 1.154 51 A CA 1.793 53.830 52.037 -0.001 0.000 0.679 51 A CB -1.218 17.787 19.000 0.008 0.000 0.795 51 A HN 0.700 nan 8.150 nan 0.000 0.458 52 T N -4.266 110.284 114.554 -0.007 0.000 3.188 52 T HA 0.392 4.742 4.350 -0.000 0.000 0.250 52 T C 1.245 175.917 174.700 -0.047 0.000 1.077 52 T CA 0.949 63.042 62.100 -0.012 0.000 0.967 52 T CB -0.349 68.531 68.868 0.020 0.000 1.006 52 T HN 1.607 nan 8.240 nan 0.000 0.552 53 G N 0.823 109.582 108.800 -0.070 0.000 2.179 53 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 53 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 53 G C -0.304 174.524 174.900 -0.120 0.000 1.010 53 G CA 0.361 45.396 45.100 -0.109 0.000 0.736 53 G HN 0.681 nan 8.290 nan 0.000 0.513 54 E N -1.120 118.995 120.200 -0.141 0.000 2.281 54 E HA 0.765 5.115 4.350 -0.000 0.000 0.262 54 E C -0.076 176.344 176.600 -0.300 0.000 0.933 54 E CA -1.062 55.195 56.400 -0.239 0.000 0.809 54 E CB 1.807 31.312 29.700 -0.325 0.000 1.242 54 E HN 0.214 nan 8.360 nan 0.000 0.418 55 I N 1.748 122.100 120.570 -0.364 0.000 2.478 55 I HA 0.271 4.440 4.170 -0.000 0.000 0.287 55 I C -0.913 174.977 176.117 -0.378 0.000 1.042 55 I CA -0.613 60.509 61.300 -0.296 0.000 1.067 55 I CB 1.318 39.222 38.000 -0.160 0.000 1.233 55 I HN 0.457 nan 8.210 nan 0.000 0.431 56 H N 5.547 124.586 119.070 -0.052 0.000 2.487 56 H HA 0.326 4.882 4.556 -0.000 0.000 0.333 56 H C -0.023 175.270 175.328 -0.059 0.000 1.114 56 H CA -0.334 55.679 56.048 -0.058 0.000 1.310 56 H CB 0.688 30.423 29.762 -0.046 0.000 1.462 56 H HN 0.479 nan 8.280 nan 0.000 0.516 57 N N 1.676 120.409 118.700 0.055 0.000 2.714 57 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 57 N C 0.683 176.174 175.510 -0.031 0.000 1.024 57 N CA 0.274 53.325 53.050 0.001 0.000 0.726 57 N CB -0.881 37.615 38.487 0.016 0.000 0.908 57 N HN 0.445 nan 8.380 nan 0.000 0.542 58 L N 0.177 121.358 121.223 -0.070 0.000 2.005 58 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 58 L C 1.246 178.069 176.870 -0.080 0.000 1.072 58 L CA 1.689 56.475 54.840 -0.090 0.000 0.744 58 L CB 0.010 41.989 42.059 -0.133 0.000 0.895 58 L HN 0.512 nan 8.230 nan 0.000 0.433 59 I N -5.325 115.185 120.570 -0.100 0.000 3.279 59 I HA 0.512 4.682 4.170 -0.000 0.000 0.315 59 I C -0.380 175.707 176.117 -0.050 0.000 1.187 59 I CA -0.453 60.808 61.300 -0.065 0.000 0.953 59 I CB 1.705 39.657 38.000 -0.080 0.000 1.279 59 I HN 0.017 nan 8.210 nan 0.000 0.465 60 T N -1.591 112.966 114.554 0.005 0.000 2.937 60 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 60 T C 0.605 175.355 174.700 0.083 0.000 1.012 60 T CA -0.322 61.796 62.100 0.030 0.000 0.997 60 T CB 1.970 70.862 68.868 0.039 0.000 1.136 60 T HN 0.704 nan 8.240 nan 0.000 0.551 61 E N 0.189 120.450 120.200 0.102 0.000 2.070 61 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 61 E C 2.258 178.955 176.600 0.160 0.000 1.004 61 E CA 1.425 57.919 56.400 0.157 0.000 0.805 61 E CB -0.240 29.539 29.700 0.130 0.000 0.744 61 E HN 0.514 nan 8.360 nan 0.000 0.451 62 Q N -0.010 119.857 119.800 0.112 0.000 2.291 62 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 62 Q C 1.758 177.828 176.000 0.116 0.000 0.970 62 Q CA 0.970 56.831 55.803 0.096 0.000 0.876 62 Q CB 0.016 28.794 28.738 0.067 0.000 0.935 62 Q HN 0.435 nan 8.270 nan 0.000 0.455 63 Q N -1.217 118.666 119.800 0.139 0.000 2.444 63 Q HA -0.008 4.331 4.340 -0.000 0.000 0.206 63 Q C -0.461 175.704 176.000 0.275 0.000 0.948 63 Q CA -0.029 55.870 55.803 0.161 0.000 0.946 63 Q CB 0.373 29.184 28.738 0.122 0.000 1.027 63 Q HN 0.059 nan 8.270 nan 0.000 0.513 64 F N 1.996 121.981 119.950 0.058 0.000 2.542 64 F HA 0.401 4.927 4.527 -0.000 0.000 0.323 64 F C -2.501 173.344 175.800 0.076 0.000 1.411 64 F CA -2.837 55.175 58.000 0.020 0.000 1.124 64 F CB 0.992 39.943 39.000 -0.081 0.000 1.331 64 F HN -0.071 nan 8.300 nan 0.000 0.560 65 P HA 0.314 nan 4.420 nan 0.000 0.278 65 P C -0.407 176.831 177.300 -0.103 0.000 1.266 65 P CA -0.341 62.739 63.100 -0.033 0.000 0.807 65 P CB 1.198 32.910 31.700 0.021 0.000 1.094 66 A N 0.409 123.187 122.820 -0.071 0.000 2.586 66 A HA 0.441 4.761 4.320 -0.000 0.000 0.231 66 A C 0.834 178.376 177.584 -0.071 0.000 1.055 66 A CA 1.281 53.283 52.037 -0.058 0.000 0.756 66 A CB -1.355 17.679 19.000 0.056 0.000 0.988 66 A HN 0.958 nan 8.150 nan 0.000 0.509 67 G N -0.889 107.844 108.800 -0.113 0.000 2.368 67 G HA2 0.434 4.394 3.960 -0.000 0.000 0.302 67 G HA3 0.434 4.394 3.960 -0.000 0.000 0.302 67 G C -1.177 173.550 174.900 -0.289 0.000 1.329 67 G CA -0.300 44.666 45.100 -0.224 0.000 0.935 67 G HN 1.329 nan 8.290 nan 0.000 0.590 68 V N 0.775 120.458 119.914 -0.385 0.000 2.465 68 V HA 0.627 4.747 4.120 -0.000 0.000 0.279 68 V C -0.607 175.212 176.094 -0.459 0.000 1.045 68 V CA -0.151 61.962 62.300 -0.311 0.000 0.938 68 V CB 0.626 32.327 31.823 -0.204 0.000 0.986 68 V HN 0.581 nan 8.190 nan 0.000 0.467 69 Y N 3.445 123.493 120.300 -0.420 0.000 2.524 69 Y HA 0.693 5.243 4.550 -0.000 0.000 0.344 69 Y C 0.211 175.898 175.900 -0.355 0.000 1.012 69 Y CA -0.929 56.952 58.100 -0.366 0.000 1.068 69 Y CB 1.850 39.944 38.460 -0.609 0.000 1.249 69 Y HN 0.483 nan 8.280 nan 0.000 0.468 70 R N 1.612 122.072 120.500 -0.066 0.000 2.513 70 R HA 0.772 5.112 4.340 -0.000 0.000 0.301 70 R C -2.323 173.908 176.300 -0.114 0.000 0.968 70 R CA -0.616 55.344 56.100 -0.234 0.000 0.872 70 R CB 1.376 31.137 30.300 -0.898 0.000 1.177 70 R HN 0.579 nan 8.270 nan 0.000 0.444 71 V N 4.213 124.126 119.914 -0.002 0.000 2.409 71 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 71 V C -0.435 175.484 176.094 -0.291 0.000 1.020 71 V CA -0.701 61.500 62.300 -0.165 0.000 0.848 71 V CB 1.640 33.392 31.823 -0.119 0.000 0.990 71 V HN 0.791 nan 8.190 nan 0.000 0.430 72 E N 4.226 124.187 120.200 -0.399 0.000 2.151 72 E HA 0.548 4.897 4.350 -0.000 0.000 0.275 72 E C -1.549 174.798 176.600 -0.421 0.000 0.936 72 E CA -0.408 55.819 56.400 -0.287 0.000 0.777 72 E CB 2.020 31.592 29.700 -0.212 0.000 1.108 72 E HN 0.514 nan 8.360 nan 0.000 0.401 73 F N 1.361 121.228 119.950 -0.137 0.000 2.444 73 F HA 0.137 4.664 4.527 -0.000 0.000 0.342 73 F C 0.606 176.329 175.800 -0.128 0.000 1.121 73 F CA -0.960 56.949 58.000 -0.152 0.000 0.997 73 F CB 1.218 40.089 39.000 -0.214 0.000 1.130 73 F HN 0.301 nan 8.300 nan 0.000 0.454 74 D N 2.132 122.564 120.400 0.053 0.000 2.558 74 D HA 0.034 4.673 4.640 -0.000 0.000 0.221 74 D C 1.363 177.698 176.300 0.059 0.000 1.143 74 D CA 0.103 54.125 54.000 0.037 0.000 1.010 74 D CB 0.357 41.165 40.800 0.014 0.000 1.068 74 D HN 0.660 nan 8.370 nan 0.000 0.511 75 T N -0.450 114.144 114.554 0.067 0.000 2.985 75 T HA -0.114 4.235 4.350 -0.000 0.000 0.266 75 T C 1.790 176.636 174.700 0.243 0.000 1.076 75 T CA 0.620 62.779 62.100 0.097 0.000 1.135 75 T CB 0.073 68.999 68.868 0.096 0.000 0.890 75 T HN 0.236 nan 8.240 nan 0.000 0.480 76 K N 1.454 121.980 120.400 0.209 0.000 2.063 76 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 76 K C 2.573 179.275 176.600 0.169 0.000 1.048 76 K CA 1.251 57.665 56.287 0.212 0.000 0.928 76 K CB -0.578 31.992 32.500 0.116 0.000 0.713 76 K HN 0.419 nan 8.250 nan 0.000 0.442 77 A N 0.121 123.006 122.820 0.108 0.000 1.969 77 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 77 A C 1.996 179.611 177.584 0.050 0.000 1.169 77 A CA 1.213 53.291 52.037 0.068 0.000 0.635 77 A CB -0.755 18.272 19.000 0.045 0.000 0.810 77 A HN 0.575 nan 8.150 nan 0.000 0.445 78 Y N -0.959 119.287 120.300 -0.090 0.000 2.114 78 Y HA -0.250 4.299 4.550 -0.000 0.000 0.284 78 Y C 2.099 177.853 175.900 -0.243 0.000 1.143 78 Y CA 1.900 59.856 58.100 -0.239 0.000 1.135 78 Y CB -0.563 37.641 38.460 -0.427 0.000 0.980 78 Y HN 0.443 nan 8.280 nan 0.000 0.499 79 W N -0.010 121.288 121.300 -0.004 0.000 2.388 79 W HA -0.154 4.506 4.660 -0.000 0.000 0.294 79 W C 2.539 179.004 176.519 -0.090 0.000 1.212 79 W CA 1.573 58.874 57.345 -0.074 0.000 1.271 79 W CB -0.707 28.799 29.460 0.076 0.000 1.126 79 W HN -0.077 nan 8.180 nan 0.000 0.535 80 T N 0.232 114.881 114.554 0.159 0.000 2.684 80 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 80 T C 1.465 176.172 174.700 0.011 0.000 1.036 80 T CA 1.854 64.004 62.100 0.084 0.000 1.148 80 T CB -0.614 68.291 68.868 0.063 0.000 0.863 80 T HN 0.073 nan 8.240 nan 0.000 0.436 81 N N 0.657 119.322 118.700 -0.058 0.000 2.166 81 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 81 N C 1.831 177.265 175.510 -0.128 0.000 1.019 81 N CA 1.023 54.015 53.050 -0.096 0.000 0.856 81 N CB -0.198 38.213 38.487 -0.126 0.000 0.993 81 N HN 0.261 nan 8.380 nan 0.000 0.426 82 Q N -1.000 118.676 119.800 -0.207 0.000 2.435 82 Q HA 0.167 4.506 4.340 -0.000 0.000 0.207 82 Q C 0.741 176.740 176.000 -0.001 0.000 0.956 82 Q CA 0.860 56.568 55.803 -0.158 0.000 0.917 82 Q CB -0.070 28.502 28.738 -0.276 0.000 0.997 82 Q HN 0.443 nan 8.270 nan 0.000 0.497 83 G N -1.167 107.652 108.800 0.033 0.000 2.157 83 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 83 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 83 G C -0.029 174.929 174.900 0.096 0.000 0.982 83 G CA 0.236 45.370 45.100 0.057 0.000 0.650 83 G HN 0.283 nan 8.290 nan 0.000 0.527 84 S N 0.339 116.137 115.700 0.163 0.000 2.593 84 S HA 0.739 5.209 4.470 -0.000 0.000 0.297 84 S C 0.137 174.825 174.600 0.148 0.000 1.112 84 S CA 0.050 58.341 58.200 0.153 0.000 1.043 84 S CB 1.840 65.143 63.200 0.172 0.000 1.054 84 S HN 0.776 nan 8.310 nan 0.000 0.516 85 T N 2.236 116.857 114.554 0.111 0.000 2.743 85 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 85 T C -2.563 172.182 174.700 0.075 0.000 0.972 85 T CA -1.524 60.640 62.100 0.106 0.000 0.967 85 T CB 0.765 69.698 68.868 0.108 0.000 0.926 85 T HN 0.355 nan 8.240 nan 0.000 0.459 86 P HA 0.398 nan 4.420 nan 0.000 0.285 86 P C 0.265 177.319 177.300 -0.410 0.000 1.285 86 P CA -0.982 61.987 63.100 -0.218 0.000 0.854 86 P CB 1.311 33.002 31.700 -0.015 0.000 1.180 87 F N 0.387 119.764 119.950 -0.954 0.000 2.179 87 F HA 0.086 4.612 4.527 -0.000 0.000 0.292 87 F C 0.883 176.377 175.800 -0.510 0.000 1.089 87 F CA 0.880 58.273 58.000 -1.013 0.000 1.295 87 F CB -0.755 37.391 39.000 -1.424 0.000 1.041 87 F HN 0.271 nan 8.300 nan 0.000 0.487 88 H N 0.052 119.035 119.070 -0.146 0.000 2.582 88 H HA 0.177 4.733 4.556 -0.000 0.000 0.345 88 H C 1.034 176.320 175.328 -0.070 0.000 1.104 88 H CA 0.256 56.252 56.048 -0.087 0.000 1.390 88 H CB 1.083 30.996 29.762 0.250 0.000 1.461 88 H HN 0.078 nan 8.280 nan 0.000 0.551 89 E N 1.587 121.800 120.200 0.022 0.000 2.216 89 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 89 E C -0.332 176.305 176.600 0.062 0.000 0.988 89 E CA 0.309 56.715 56.400 0.009 0.000 0.834 89 E CB 0.525 30.203 29.700 -0.035 0.000 0.772 89 E HN 0.291 nan 8.360 nan 0.000 0.479 90 V N -1.466 118.510 119.914 0.104 0.000 3.278 90 V HA 0.662 4.781 4.120 -0.000 0.000 0.288 90 V C -2.015 174.108 176.094 0.049 0.000 1.514 90 V CA -0.437 61.902 62.300 0.065 0.000 1.051 90 V CB 1.652 33.491 31.823 0.027 0.000 1.163 90 V HN 0.004 nan 8.190 nan 0.000 0.458 91 A N 2.983 125.763 122.820 -0.067 0.000 2.291 91 A HA 0.878 5.198 4.320 -0.000 0.000 0.311 91 A C -0.627 176.961 177.584 0.008 0.000 1.224 91 A CA -0.473 51.398 52.037 -0.278 0.000 0.821 91 A CB 0.815 19.261 19.000 -0.922 0.000 1.172 91 A HN 0.835 nan 8.150 nan 0.000 0.494 92 E N 1.196 121.446 120.200 0.082 0.000 2.171 92 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 92 E C -1.190 175.510 176.600 0.167 0.000 0.916 92 E CA -0.717 55.741 56.400 0.097 0.000 0.774 92 E CB 2.432 32.151 29.700 0.031 0.000 1.128 92 E HN 0.337 nan 8.360 nan 0.000 0.403 93 V N 3.808 123.847 119.914 0.208 0.000 2.349 93 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 93 V C -0.607 175.711 176.094 0.373 0.000 1.014 93 V CA -0.762 61.709 62.300 0.286 0.000 0.826 93 V CB 1.373 33.390 31.823 0.323 0.000 1.009 93 V HN 0.413 nan 8.190 nan 0.000 0.431 94 V N 6.849 126.965 119.914 0.337 0.000 2.448 94 V HA 0.739 4.859 4.120 -0.000 0.000 0.295 94 V C -0.468 175.865 176.094 0.398 0.000 1.025 94 V CA -0.502 61.969 62.300 0.286 0.000 0.859 94 V CB 1.174 33.108 31.823 0.184 0.000 0.988 94 V HN 0.802 nan 8.190 nan 0.000 0.431 95 F N 1.369 121.410 119.950 0.152 0.000 2.713 95 F HA 0.786 5.313 4.527 -0.000 0.000 0.311 95 F C -1.221 174.634 175.800 0.092 0.000 1.141 95 F CA -1.679 56.392 58.000 0.118 0.000 0.939 95 F CB 1.061 40.126 39.000 0.108 0.000 1.325 95 F HN 0.407 nan 8.300 nan 0.000 0.453 96 D N 1.488 121.972 120.400 0.140 0.000 2.225 96 D HA 0.563 5.203 4.640 -0.000 0.000 0.248 96 D C -0.626 175.595 176.300 -0.132 0.000 1.096 96 D CA -0.297 53.659 54.000 -0.073 0.000 0.863 96 D CB 1.612 42.379 40.800 -0.055 0.000 1.156 96 D HN 0.945 nan 8.370 nan 0.000 0.450 97 A N 2.208 124.827 122.820 -0.336 0.000 2.342 97 A HA 0.576 4.895 4.320 -0.000 0.000 0.323 97 A C -0.976 176.309 177.584 -0.499 0.000 1.125 97 A CA -0.836 50.928 52.037 -0.455 0.000 0.785 97 A CB 0.499 19.057 19.000 -0.737 0.000 1.221 97 A HN 0.711 nan 8.150 nan 0.000 0.463 98 H N 3.122 122.311 119.070 0.197 0.000 2.423 98 H HA 0.295 4.851 4.556 -0.000 0.000 0.237 98 H C -2.205 173.279 175.328 0.259 0.000 1.391 98 H CA -1.553 54.597 56.048 0.170 0.000 1.453 98 H CB 0.990 30.855 29.762 0.171 0.000 1.484 98 H HN 0.496 nan 8.280 nan 0.000 0.505 99 P HA 0.002 nan 4.420 nan 0.000 0.255 99 P C -0.591 176.827 177.300 0.198 0.000 1.427 99 P CA -0.154 63.147 63.100 0.335 0.000 0.863 99 P CB 0.029 31.901 31.700 0.285 0.000 1.444 100 E N 0.660 120.953 120.200 0.154 0.000 2.257 100 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 100 E C 1.364 177.991 176.600 0.046 0.000 1.049 100 E CA 0.332 56.781 56.400 0.081 0.000 0.876 100 E CB -0.053 29.687 29.700 0.067 0.000 1.035 100 E HN 0.256 nan 8.360 nan 0.000 0.419 101 G N 2.611 111.395 108.800 -0.026 0.000 2.501 101 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 101 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 101 G C 0.056 174.817 174.900 -0.231 0.000 1.158 101 G CA -0.423 44.599 45.100 -0.129 0.000 1.079 101 G HN 0.676 nan 8.290 nan 0.000 0.586 102 H N 1.017 120.054 119.070 -0.054 0.000 2.586 102 H HA 0.181 4.736 4.556 -0.000 0.000 0.273 102 H C 1.584 176.752 175.328 -0.267 0.000 0.997 102 H CA 0.266 56.213 56.048 -0.168 0.000 1.177 102 H CB 0.443 30.093 29.762 -0.186 0.000 1.471 102 H HN 0.389 nan 8.280 nan 0.000 0.538 103 R N 2.015 122.519 120.500 0.008 0.000 2.638 103 R HA -0.052 4.288 4.340 -0.000 0.000 0.351 103 R C -0.782 175.589 176.300 0.118 0.000 0.871 103 R CA 0.359 56.465 56.100 0.010 0.000 1.091 103 R CB -0.327 30.028 30.300 0.093 0.000 0.900 103 R HN 0.414 nan 8.270 nan 0.000 0.405 104 H N 2.746 121.821 119.070 0.008 0.000 2.472 104 H HA 0.223 4.778 4.556 -0.000 0.000 0.338 104 H C -1.045 174.227 175.328 -0.093 0.000 1.133 104 H CA -0.880 55.199 56.048 0.051 0.000 1.216 104 H CB 1.250 31.031 29.762 0.031 0.000 1.497 104 H HN 0.455 nan 8.280 nan 0.000 0.500 105 Y N 1.039 121.425 120.300 0.143 0.000 2.335 105 Y HA 0.246 4.796 4.550 -0.000 0.000 0.338 105 Y C 0.015 175.886 175.900 -0.048 0.000 0.977 105 Y CA -0.634 57.493 58.100 0.045 0.000 1.114 105 Y CB 1.997 40.496 38.460 0.064 0.000 1.182 105 Y HN 0.527 nan 8.280 nan 0.000 0.463 106 T N 5.311 119.900 114.554 0.057 0.000 2.786 106 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 106 T C -0.428 174.255 174.700 -0.029 0.000 0.992 106 T CA -0.697 61.401 62.100 -0.004 0.000 0.954 106 T CB 0.369 69.226 68.868 -0.019 0.000 0.934 106 T HN 0.372 nan 8.240 nan 0.000 0.440 107 L N 3.155 124.350 121.223 -0.045 0.000 2.268 107 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 107 L C 0.611 177.434 176.870 -0.079 0.000 1.064 107 L CA -0.878 53.923 54.840 -0.064 0.000 0.824 107 L CB 0.501 42.562 42.059 0.002 0.000 1.202 107 L HN 0.659 nan 8.230 nan 0.000 0.433 108 A N 4.806 127.573 122.820 -0.089 0.000 2.289 108 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 108 A C -0.772 176.723 177.584 -0.148 0.000 1.208 108 A CA -0.345 51.629 52.037 -0.104 0.000 0.845 108 A CB 0.895 19.855 19.000 -0.066 0.000 1.125 108 A HN 0.567 nan 8.150 nan 0.000 0.517 109 L N 3.139 124.232 121.223 -0.216 0.000 2.381 109 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 109 L C -1.353 175.408 176.870 -0.182 0.000 0.988 109 L CA -0.613 54.059 54.840 -0.279 0.000 0.824 109 L CB 1.869 43.560 42.059 -0.614 0.000 1.263 109 L HN 0.616 nan 8.230 nan 0.000 0.410 110 L N 5.998 127.175 121.223 -0.077 0.000 2.319 110 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 110 L C -1.543 175.378 176.870 0.084 0.000 1.005 110 L CA -0.145 54.693 54.840 -0.003 0.000 0.828 110 L CB 1.262 43.335 42.059 0.024 0.000 1.227 110 L HN 0.549 nan 8.230 nan 0.000 0.415 111 L N 4.288 125.585 121.223 0.123 0.000 2.322 111 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 111 L C -0.104 177.103 176.870 0.562 0.000 1.014 111 L CA -0.329 54.715 54.840 0.339 0.000 0.815 111 L CB 1.837 44.067 42.059 0.284 0.000 1.247 111 L HN 0.601 nan 8.230 nan 0.000 0.421 112 S N 1.891 117.874 115.700 0.471 0.000 2.599 112 S HA 0.449 4.919 4.470 -0.000 0.000 0.287 112 S C -2.088 172.330 174.600 -0.303 0.000 1.105 112 S CA -1.015 57.276 58.200 0.151 0.000 0.899 112 S CB 2.381 65.629 63.200 0.079 0.000 1.100 112 S HN 0.347 nan 8.310 nan 0.000 0.482 113 P HA -0.013 nan 4.420 nan 0.000 0.216 113 P C 0.235 177.387 177.300 -0.247 0.000 1.150 113 P CA 1.343 63.871 63.100 -0.954 0.000 0.843 113 P CB 0.083 31.434 31.700 -0.583 0.000 0.787 114 F N -1.733 118.113 119.950 -0.174 0.000 2.708 114 F HA 0.398 4.925 4.527 -0.000 0.000 0.300 114 F C 0.621 176.426 175.800 0.009 0.000 1.118 114 F CA 0.024 57.978 58.000 -0.075 0.000 1.307 114 F CB 0.450 39.348 39.000 -0.169 0.000 0.986 114 F HN -0.256 nan 8.300 nan 0.000 0.522 115 S N -0.129 115.717 115.700 0.244 0.000 2.542 115 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 115 S C -1.761 172.968 174.600 0.215 0.000 1.148 115 S CA -0.485 57.829 58.200 0.190 0.000 0.886 115 S CB 0.740 63.990 63.200 0.084 0.000 1.109 115 S HN 0.171 nan 8.310 nan 0.000 0.458 116 Y N -0.360 119.970 120.300 0.050 0.000 2.588 116 Y HA 0.823 5.373 4.550 -0.000 0.000 0.343 116 Y C -0.770 175.108 175.900 -0.036 0.000 1.065 116 Y CA -0.925 57.166 58.100 -0.015 0.000 1.038 116 Y CB 1.226 39.635 38.460 -0.084 0.000 1.297 116 Y HN 0.388 nan 8.280 nan 0.000 0.467 117 T N 2.014 116.674 114.554 0.176 0.000 2.812 117 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 117 T C -0.825 173.936 174.700 0.102 0.000 0.990 117 T CA -0.648 61.505 62.100 0.088 0.000 0.960 117 T CB 1.211 70.102 68.868 0.039 0.000 0.948 117 T HN 0.831 nan 8.240 nan 0.000 0.438 118 T N 2.935 117.550 114.554 0.102 0.000 2.770 118 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 118 T C -0.505 174.207 174.700 0.019 0.000 0.988 118 T CA -0.275 61.853 62.100 0.048 0.000 0.957 118 T CB 0.422 69.351 68.868 0.101 0.000 0.930 118 T HN 0.547 nan 8.240 nan 0.000 0.443 119 T N 3.573 118.118 114.554 -0.016 0.000 2.906 119 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 119 T C -0.870 173.809 174.700 -0.035 0.000 1.061 119 T CA -0.734 61.357 62.100 -0.014 0.000 1.000 119 T CB 1.698 70.557 68.868 -0.015 0.000 1.103 119 T HN 0.887 nan 8.240 nan 0.000 0.486 120 A N 1.462 124.268 122.820 -0.023 0.000 2.386 120 A HA 0.801 5.121 4.320 -0.000 0.000 0.311 120 A C -1.010 176.565 177.584 -0.014 0.000 1.068 120 A CA -0.668 51.352 52.037 -0.029 0.000 0.743 120 A CB 1.224 20.211 19.000 -0.022 0.000 1.258 120 A HN 0.654 nan 8.150 nan 0.000 0.429 121 V N 2.377 122.277 119.914 -0.023 0.000 2.409 121 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 121 V C -0.539 175.509 176.094 -0.077 0.000 1.020 121 V CA -0.516 61.763 62.300 -0.035 0.000 0.848 121 V CB 1.381 33.188 31.823 -0.027 0.000 0.990 121 V HN 0.615 nan 8.190 nan 0.000 0.430 122 V N 4.285 124.127 119.914 -0.120 0.000 2.304 122 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 122 V C 0.568 176.551 176.094 -0.185 0.000 1.018 122 V CA -0.493 61.640 62.300 -0.279 0.000 0.814 122 V CB 1.629 33.252 31.823 -0.333 0.000 1.021 122 V HN 1.011 nan 8.190 nan 0.000 0.440 123 S N 3.948 119.560 115.700 -0.148 0.000 2.549 123 S HA 0.295 4.765 4.470 -0.000 0.000 0.286 123 S C 0.669 175.213 174.600 -0.095 0.000 1.314 123 S CA 0.016 58.164 58.200 -0.086 0.000 1.062 123 S CB 1.010 64.183 63.200 -0.045 0.000 0.865 123 S HN 1.023 nan 8.310 nan 0.000 0.498 124 S N 2.862 118.524 115.700 -0.062 0.000 2.596 124 S HA 0.565 5.035 4.470 -0.000 0.000 0.262 124 S C 0.714 175.308 174.600 -0.010 0.000 1.218 124 S CA -0.255 57.924 58.200 -0.034 0.000 0.998 124 S CB -0.310 62.876 63.200 -0.024 0.000 1.060 124 S HN 1.724 nan 8.310 nan 0.000 0.552 125 V N 0.000 119.937 119.914 0.038 0.000 2.409 125 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 125 V CA 0.000 62.401 62.300 0.167 0.000 1.235 125 V CB 0.000 31.926 31.823 0.171 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556