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_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKILDA VKGTPAGSVA LKVSQKTADG GWTQIATGVT DATGEIHNLI DATA SEQUENCE TEQQFPAGVY RVEFDTKAYW TNQGSTPFHE VAEVVFDAHP EGHRHYTLAL DATA SEQUENCE LLSPFSYTTT AVVS 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 0.000 174.814 174.990 -0.293 0.000 1.270 10 C CA 0.000 58.925 59.018 -0.155 0.000 1.963 10 C CB 0.000 27.645 27.740 -0.158 0.000 2.134 11 P HA 0.063 nan 4.420 nan 0.000 0.231 11 P C 0.121 177.352 177.300 -0.115 0.000 1.168 11 P CA 0.651 63.766 63.100 0.024 0.000 0.779 11 P CB 0.703 32.526 31.700 0.204 0.000 0.844 12 L N 0.000 121.018 121.223 -0.343 0.000 2.406 12 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 12 L C -0.804 175.938 176.870 -0.215 0.000 0.982 12 L CA -0.718 53.911 54.840 -0.352 0.000 0.843 12 L CB 1.217 42.848 42.059 -0.714 0.000 1.225 12 L HN -0.244 nan 8.230 nan 0.000 0.412 13 M N 4.740 124.266 119.600 -0.124 0.000 2.662 13 M HA 0.787 5.266 4.480 -0.000 0.000 0.310 13 M C -0.825 175.438 176.300 -0.061 0.000 1.204 13 M CA -1.019 54.218 55.300 -0.105 0.000 0.891 13 M CB 2.483 35.025 32.600 -0.097 0.000 1.732 13 M HN 0.406 nan 8.290 nan 0.000 0.467 14 V N -0.370 119.507 119.914 -0.061 0.000 2.914 14 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 14 V C -1.349 174.708 176.094 -0.061 0.000 1.084 14 V CA -0.735 61.556 62.300 -0.015 0.000 0.963 14 V CB 2.082 33.953 31.823 0.080 0.000 1.025 14 V HN 0.827 nan 8.190 nan 0.000 0.432 15 K N 3.513 123.870 120.400 -0.073 0.000 2.668 15 K HA 0.644 4.964 4.320 -0.000 0.000 0.246 15 K C -1.493 175.027 176.600 -0.133 0.000 0.976 15 K CA -0.424 55.808 56.287 -0.091 0.000 0.902 15 K CB 0.961 33.421 32.500 -0.067 0.000 1.172 15 K HN 0.863 nan 8.250 nan 0.000 0.452 16 I N 5.855 126.328 120.570 -0.160 0.000 2.354 16 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 16 I C -0.381 175.624 176.117 -0.187 0.000 0.989 16 I CA -1.005 60.158 61.300 -0.230 0.000 1.188 16 I CB 1.113 38.929 38.000 -0.307 0.000 1.342 16 I HN 0.340 nan 8.210 nan 0.000 0.457 17 L N 4.932 126.063 121.223 -0.153 0.000 2.342 17 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 17 L C -0.332 176.499 176.870 -0.064 0.000 1.008 17 L CA -0.713 54.075 54.840 -0.088 0.000 0.818 17 L CB 2.034 44.070 42.059 -0.038 0.000 1.296 17 L HN 0.532 nan 8.230 nan 0.000 0.427 18 D N 1.630 122.024 120.400 -0.011 0.000 2.359 18 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 18 D C 0.482 176.878 176.300 0.161 0.000 1.118 18 D CA -0.229 53.833 54.000 0.103 0.000 0.844 18 D CB 2.150 43.025 40.800 0.125 0.000 1.059 18 D HN 0.629 nan 8.370 nan 0.000 0.493 19 A N 3.439 126.390 122.820 0.218 0.000 2.167 19 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 19 A C 1.904 179.590 177.584 0.171 0.000 1.151 19 A CA 0.412 52.547 52.037 0.163 0.000 0.735 19 A CB 0.168 19.255 19.000 0.145 0.000 0.802 19 A HN 0.491 nan 8.150 nan 0.000 0.467 20 V N -0.329 119.738 119.914 0.254 0.000 2.331 20 V HA -0.109 4.011 4.120 -0.000 0.000 0.242 20 V C 2.262 178.450 176.094 0.157 0.000 1.034 20 V CA 1.971 64.395 62.300 0.207 0.000 1.027 20 V CB -0.396 31.602 31.823 0.293 0.000 0.667 20 V HN 0.477 nan 8.190 nan 0.000 0.457 21 K N -0.159 120.343 120.400 0.171 0.000 2.305 21 K HA 0.194 4.514 4.320 -0.000 0.000 0.199 21 K C 1.299 177.948 176.600 0.083 0.000 1.047 21 K CA 0.699 57.054 56.287 0.115 0.000 0.976 21 K CB 0.132 32.700 32.500 0.112 0.000 0.765 21 K HN 0.552 nan 8.250 nan 0.000 0.474 22 G N 2.545 111.395 108.800 0.084 0.000 2.225 22 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 22 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 22 G C 0.037 174.962 174.900 0.042 0.000 1.060 22 G CA 0.716 45.849 45.100 0.057 0.000 0.833 22 G HN 0.416 nan 8.290 nan 0.000 0.498 23 T N -3.110 111.471 114.554 0.045 0.000 2.883 23 T HA 0.778 5.127 4.350 -0.000 0.000 0.296 23 T C -2.997 171.708 174.700 0.009 0.000 1.117 23 T CA -1.846 60.270 62.100 0.027 0.000 1.006 23 T CB 3.335 72.223 68.868 0.034 0.000 1.191 23 T HN -0.016 nan 8.240 nan 0.000 0.508 24 P HA 0.386 nan 4.420 nan 0.000 0.270 24 P C -0.911 176.348 177.300 -0.069 0.000 1.223 24 P CA -0.384 62.686 63.100 -0.050 0.000 0.785 24 P CB 0.183 31.856 31.700 -0.045 0.000 0.923 25 A N 2.278 124.995 122.820 -0.172 0.000 2.316 25 A HA 0.565 4.884 4.320 -0.000 0.000 0.311 25 A C 0.685 178.149 177.584 -0.200 0.000 1.339 25 A CA -0.191 51.660 52.037 -0.310 0.000 0.960 25 A CB -0.598 17.921 19.000 -0.801 0.000 1.152 25 A HN 0.576 nan 8.150 nan 0.000 0.547 26 G N 0.541 109.332 108.800 -0.015 0.000 2.420 26 G HA2 0.462 4.422 3.960 -0.000 0.000 0.284 26 G HA3 0.462 4.422 3.960 -0.000 0.000 0.284 26 G C 0.458 175.385 174.900 0.044 0.000 1.177 26 G CA 0.258 45.359 45.100 0.002 0.000 0.841 26 G HN 1.430 nan 8.290 nan 0.000 0.527 27 S N -1.397 114.307 115.700 0.006 0.000 3.698 27 S HA -0.186 4.284 4.470 -0.000 0.000 0.338 27 S C 0.290 174.906 174.600 0.027 0.000 1.089 27 S CA 0.446 58.656 58.200 0.018 0.000 0.991 27 S CB -1.506 61.714 63.200 0.032 0.000 0.909 27 S HN 0.778 nan 8.310 nan 0.000 0.485 28 V N 1.541 121.437 119.914 -0.029 0.000 2.406 28 V HA 0.623 4.743 4.120 -0.000 0.000 0.272 28 V C 0.749 176.833 176.094 -0.018 0.000 1.043 28 V CA -0.032 62.242 62.300 -0.043 0.000 0.915 28 V CB 1.136 32.870 31.823 -0.147 0.000 0.988 28 V HN 0.665 nan 8.190 nan 0.000 0.466 29 A N 6.846 129.660 122.820 -0.010 0.000 2.409 29 A HA 0.738 5.058 4.320 -0.000 0.000 0.262 29 A C -0.489 177.054 177.584 -0.068 0.000 1.113 29 A CA -0.171 51.845 52.037 -0.035 0.000 0.790 29 A CB 0.194 19.177 19.000 -0.028 0.000 1.046 29 A HN 1.028 nan 8.150 nan 0.000 0.496 30 L N 0.281 121.426 121.223 -0.129 0.000 2.409 30 L HA 0.953 5.293 4.340 -0.000 0.000 0.255 30 L C -0.578 176.153 176.870 -0.232 0.000 1.027 30 L CA -0.929 53.750 54.840 -0.267 0.000 0.834 30 L CB 1.850 43.628 42.059 -0.469 0.000 1.426 30 L HN 0.776 nan 8.230 nan 0.000 0.411 31 K N 0.315 120.546 120.400 -0.281 0.000 2.527 31 K HA 0.849 5.169 4.320 -0.000 0.000 0.260 31 K C -1.918 174.559 176.600 -0.204 0.000 0.937 31 K CA -0.891 55.281 56.287 -0.191 0.000 0.826 31 K CB 2.514 34.931 32.500 -0.139 0.000 1.359 31 K HN 0.481 nan 8.250 nan 0.000 0.434 32 V N 1.657 121.500 119.914 -0.118 0.000 2.448 32 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 32 V C -0.719 175.391 176.094 0.026 0.000 1.025 32 V CA -0.595 61.675 62.300 -0.050 0.000 0.859 32 V CB 1.630 33.441 31.823 -0.021 0.000 0.988 32 V HN 0.889 nan 8.190 nan 0.000 0.431 33 S N 3.364 119.100 115.700 0.061 0.000 2.542 33 S HA 0.608 5.078 4.470 -0.000 0.000 0.293 33 S C -0.835 173.932 174.600 0.277 0.000 1.089 33 S CA -0.642 57.645 58.200 0.145 0.000 0.961 33 S CB 2.052 65.300 63.200 0.080 0.000 1.062 33 S HN 0.794 nan 8.310 nan 0.000 0.483 34 Q N 1.521 121.441 119.800 0.199 0.000 2.312 34 Q HA 0.398 4.738 4.340 -0.000 0.000 0.263 34 Q C -1.005 174.895 176.000 -0.167 0.000 0.995 34 Q CA -0.711 55.007 55.803 -0.142 0.000 0.853 34 Q CB 1.153 29.742 28.738 -0.249 0.000 1.300 34 Q HN 0.531 nan 8.270 nan 0.000 0.448 35 K N 2.187 122.264 120.400 -0.540 0.000 2.379 35 K HA 0.118 4.438 4.320 -0.000 0.000 0.284 35 K C -0.306 175.966 176.600 -0.546 0.000 1.044 35 K CA 0.070 55.800 56.287 -0.930 0.000 0.974 35 K CB 0.590 32.441 32.500 -1.081 0.000 0.962 35 K HN 0.753 nan 8.250 nan 0.000 0.474 36 T N 0.548 114.823 114.554 -0.465 0.000 2.862 36 T HA 0.337 4.687 4.350 -0.000 0.000 0.276 36 T C 1.394 175.936 174.700 -0.263 0.000 0.974 36 T CA -0.316 61.611 62.100 -0.289 0.000 0.966 36 T CB 1.547 70.295 68.868 -0.201 0.000 1.072 36 T HN 0.534 nan 8.240 nan 0.000 0.538 37 A N 1.108 123.818 122.820 -0.184 0.000 1.948 37 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 37 A C 1.708 179.205 177.584 -0.145 0.000 1.177 37 A CA 2.076 54.023 52.037 -0.150 0.000 0.636 37 A CB -1.252 17.683 19.000 -0.108 0.000 0.815 37 A HN 0.991 nan 8.150 nan 0.000 0.449 38 D N -2.692 117.622 120.400 -0.143 0.000 2.319 38 D HA 0.340 4.980 4.640 -0.000 0.000 0.230 38 D C 1.096 177.304 176.300 -0.155 0.000 1.094 38 D CA 0.837 54.763 54.000 -0.123 0.000 0.856 38 D CB -0.483 40.262 40.800 -0.093 0.000 0.915 38 D HN 0.773 nan 8.370 nan 0.000 0.517 39 G N -1.111 107.551 108.800 -0.230 0.000 2.176 39 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.253 39 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.253 39 G C 0.678 175.336 174.900 -0.403 0.000 0.979 39 G CA -0.008 44.915 45.100 -0.295 0.000 0.641 39 G HN 0.802 nan 8.290 nan 0.000 0.530 40 G N -1.272 107.325 108.800 -0.338 0.000 2.563 40 G HA2 0.494 4.454 3.960 -0.000 0.000 0.283 40 G HA3 0.494 4.454 3.960 -0.000 0.000 0.283 40 G C -0.470 174.124 174.900 -0.509 0.000 1.309 40 G CA -0.610 44.314 45.100 -0.293 0.000 1.022 40 G HN 0.367 nan 8.290 nan 0.000 0.501 41 W N -1.563 119.699 121.300 -0.063 0.000 2.702 41 W HA 0.559 5.218 4.660 -0.000 0.000 0.331 41 W C -0.029 176.451 176.519 -0.064 0.000 1.049 41 W CA -0.561 56.739 57.345 -0.075 0.000 1.230 41 W CB 2.472 31.894 29.460 -0.064 0.000 1.408 41 W HN 0.490 nan 8.180 nan 0.000 0.492 42 T N 3.154 117.809 114.554 0.167 0.000 2.812 42 T HA 0.200 4.549 4.350 -0.000 0.000 0.282 42 T C -0.707 174.055 174.700 0.103 0.000 0.990 42 T CA -0.544 61.611 62.100 0.092 0.000 0.960 42 T CB 0.913 69.794 68.868 0.022 0.000 0.948 42 T HN 0.464 nan 8.240 nan 0.000 0.438 43 Q N 4.535 124.379 119.800 0.072 0.000 2.297 43 Q HA 0.298 4.638 4.340 -0.000 0.000 0.267 43 Q C 0.954 176.981 176.000 0.045 0.000 1.006 43 Q CA -0.114 55.718 55.803 0.048 0.000 0.896 43 Q CB 0.420 29.168 28.738 0.017 0.000 1.186 43 Q HN 0.864 nan 8.270 nan 0.000 0.392 44 I N 0.338 120.942 120.570 0.057 0.000 4.181 44 I HA 0.603 4.773 4.170 -0.000 0.000 0.331 44 I C 0.075 176.210 176.117 0.030 0.000 1.312 44 I CA -0.333 61.003 61.300 0.060 0.000 1.146 44 I CB 0.804 38.873 38.000 0.114 0.000 1.074 44 I HN 0.415 nan 8.210 nan 0.000 0.402 45 A N 1.090 123.913 122.820 0.006 0.000 2.597 45 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 45 A C -0.436 177.118 177.584 -0.049 0.000 1.057 45 A CA 0.097 52.120 52.037 -0.024 0.000 0.674 45 A CB 1.020 19.998 19.000 -0.037 0.000 1.278 45 A HN 0.317 nan 8.150 nan 0.000 0.416 46 T N -1.578 112.942 114.554 -0.056 0.000 2.864 46 T HA 0.970 5.320 4.350 -0.000 0.000 0.299 46 T C -0.040 174.617 174.700 -0.071 0.000 1.166 46 T CA -0.100 61.956 62.100 -0.073 0.000 1.007 46 T CB 1.642 70.475 68.868 -0.059 0.000 1.219 46 T HN 2.516 nan 8.240 nan 0.000 0.506 47 G N -0.446 108.306 108.800 -0.080 0.000 2.441 47 G HA2 0.561 4.521 3.960 -0.000 0.000 0.294 47 G HA3 0.561 4.521 3.960 -0.000 0.000 0.294 47 G C -2.112 172.747 174.900 -0.068 0.000 1.393 47 G CA -0.467 44.591 45.100 -0.069 0.000 0.796 47 G HN 1.066 nan 8.290 nan 0.000 0.494 48 V N 0.516 120.397 119.914 -0.056 0.000 2.760 48 V HA 0.668 4.787 4.120 -0.000 0.000 0.309 48 V C 0.510 176.572 176.094 -0.054 0.000 1.077 48 V CA -0.323 61.949 62.300 -0.047 0.000 0.910 48 V CB 1.981 33.785 31.823 -0.031 0.000 1.008 48 V HN 1.286 nan 8.190 nan 0.000 0.424 49 T N 0.256 114.777 114.554 -0.056 0.000 2.918 49 T HA 0.387 4.737 4.350 -0.000 0.000 0.302 49 T C -0.099 174.566 174.700 -0.058 0.000 1.045 49 T CA -0.644 61.411 62.100 -0.075 0.000 1.114 49 T CB 0.854 69.670 68.868 -0.088 0.000 0.965 49 T HN 0.808 nan 8.240 nan 0.000 0.540 50 D N 1.714 122.075 120.400 -0.065 0.000 2.440 50 D HA 0.391 5.031 4.640 -0.000 0.000 0.269 50 D C 1.491 177.775 176.300 -0.026 0.000 1.249 50 D CA -0.408 53.574 54.000 -0.030 0.000 1.055 50 D CB -0.149 40.648 40.800 -0.004 0.000 1.104 50 D HN 0.582 nan 8.370 nan 0.000 0.561 51 A N -1.154 121.663 122.820 -0.006 0.000 2.172 51 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 51 A C 1.769 179.347 177.584 -0.009 0.000 1.154 51 A CA 1.669 53.705 52.037 -0.003 0.000 0.701 51 A CB -1.165 17.839 19.000 0.007 0.000 0.789 51 A HN 0.684 nan 8.150 nan 0.000 0.465 52 T N -4.998 109.549 114.554 -0.013 0.000 3.086 52 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 52 T C 1.254 175.924 174.700 -0.050 0.000 1.074 52 T CA 0.993 63.084 62.100 -0.015 0.000 0.988 52 T CB -0.036 68.841 68.868 0.015 0.000 0.988 52 T HN 1.596 nan 8.240 nan 0.000 0.530 53 G N 0.843 109.598 108.800 -0.074 0.000 2.143 53 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 53 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 53 G C -0.308 174.518 174.900 -0.122 0.000 0.991 53 G CA 0.249 45.285 45.100 -0.108 0.000 0.689 53 G HN 0.674 nan 8.290 nan 0.000 0.522 54 E N -1.132 118.977 120.200 -0.153 0.000 2.339 54 E HA 0.784 5.134 4.350 -0.000 0.000 0.262 54 E C -0.270 176.145 176.600 -0.308 0.000 0.934 54 E CA -1.103 55.149 56.400 -0.246 0.000 0.802 54 E CB 1.885 31.375 29.700 -0.350 0.000 1.275 54 E HN 0.200 nan 8.360 nan 0.000 0.427 55 I N 1.742 122.096 120.570 -0.361 0.000 2.497 55 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 55 I C -0.994 174.926 176.117 -0.328 0.000 1.060 55 I CA -0.550 60.575 61.300 -0.292 0.000 1.071 55 I CB 1.187 39.092 38.000 -0.159 0.000 1.216 55 I HN 0.441 nan 8.210 nan 0.000 0.442 56 H N 4.648 123.689 119.070 -0.049 0.000 2.582 56 H HA 0.260 4.816 4.556 -0.000 0.000 0.345 56 H C 0.070 175.365 175.328 -0.055 0.000 1.104 56 H CA -0.080 55.936 56.048 -0.053 0.000 1.390 56 H CB 0.433 30.171 29.762 -0.041 0.000 1.461 56 H HN 0.533 nan 8.280 nan 0.000 0.551 57 N N 1.007 119.742 118.700 0.058 0.000 2.738 57 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 57 N C 0.523 176.015 175.510 -0.031 0.000 1.047 57 N CA -0.005 53.049 53.050 0.005 0.000 0.707 57 N CB -0.494 38.005 38.487 0.021 0.000 0.937 57 N HN 0.384 nan 8.380 nan 0.000 0.545 58 L N 0.366 121.547 121.223 -0.069 0.000 2.017 58 L HA 0.180 4.520 4.340 -0.000 0.000 0.208 58 L C 0.903 177.718 176.870 -0.092 0.000 1.073 58 L CA 1.790 56.574 54.840 -0.094 0.000 0.745 58 L CB 0.025 42.002 42.059 -0.137 0.000 0.894 58 L HN 0.461 nan 8.230 nan 0.000 0.432 59 I N -5.346 115.154 120.570 -0.116 0.000 3.195 59 I HA 0.517 4.687 4.170 -0.000 0.000 0.313 59 I C -0.416 175.658 176.117 -0.072 0.000 1.237 59 I CA -0.450 60.793 61.300 -0.094 0.000 0.963 59 I CB 1.739 39.652 38.000 -0.144 0.000 1.278 59 I HN -0.006 nan 8.210 nan 0.000 0.460 60 T N -1.908 112.638 114.554 -0.013 0.000 2.948 60 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 60 T C 0.621 175.365 174.700 0.075 0.000 1.019 60 T CA -0.531 61.584 62.100 0.025 0.000 1.013 60 T CB 1.862 70.754 68.868 0.039 0.000 1.117 60 T HN 0.763 nan 8.240 nan 0.000 0.533 61 E N -0.022 120.242 120.200 0.106 0.000 2.118 61 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 61 E C 2.055 178.739 176.600 0.139 0.000 0.992 61 E CA 1.317 57.810 56.400 0.154 0.000 0.804 61 E CB -0.080 29.702 29.700 0.137 0.000 0.741 61 E HN 0.785 nan 8.360 nan 0.000 0.458 62 Q N 0.844 120.704 119.800 0.101 0.000 2.096 62 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 62 Q C 1.801 177.862 176.000 0.103 0.000 0.982 62 Q CA 1.462 57.315 55.803 0.083 0.000 0.850 62 Q CB 0.089 28.864 28.738 0.062 0.000 0.901 62 Q HN 0.331 nan 8.270 nan 0.000 0.422 63 Q N -1.227 118.646 119.800 0.122 0.000 2.444 63 Q HA -0.024 4.316 4.340 -0.000 0.000 0.206 63 Q C -0.241 175.921 176.000 0.269 0.000 0.948 63 Q CA 0.019 55.913 55.803 0.151 0.000 0.946 63 Q CB 0.392 29.197 28.738 0.113 0.000 1.027 63 Q HN 0.186 nan 8.270 nan 0.000 0.513 64 F N 2.504 122.470 119.950 0.027 0.000 2.664 64 F HA 0.328 4.855 4.527 -0.000 0.000 0.322 64 F C -2.381 173.438 175.800 0.032 0.000 1.324 64 F CA -3.193 54.793 58.000 -0.023 0.000 1.154 64 F CB 0.731 39.662 39.000 -0.116 0.000 1.236 64 F HN -0.094 nan 8.300 nan 0.000 0.532 65 P HA 0.241 nan 4.420 nan 0.000 0.276 65 P C -0.380 176.846 177.300 -0.123 0.000 1.261 65 P CA -0.317 62.756 63.100 -0.046 0.000 0.800 65 P CB 1.051 32.754 31.700 0.006 0.000 1.066 66 A N 0.398 123.149 122.820 -0.115 0.000 2.555 66 A HA 0.455 4.775 4.320 -0.000 0.000 0.233 66 A C 0.834 178.343 177.584 -0.126 0.000 1.060 66 A CA 1.230 53.189 52.037 -0.129 0.000 0.759 66 A CB -1.273 17.702 19.000 -0.041 0.000 0.995 66 A HN 0.936 nan 8.150 nan 0.000 0.506 67 G N -0.819 107.876 108.800 -0.175 0.000 2.359 67 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 67 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 67 G C -1.275 173.421 174.900 -0.341 0.000 1.300 67 G CA -0.218 44.714 45.100 -0.281 0.000 0.888 67 G HN 1.287 nan 8.290 nan 0.000 0.541 68 V N 0.654 120.299 119.914 -0.448 0.000 2.439 68 V HA 0.686 4.806 4.120 -0.000 0.000 0.282 68 V C -0.719 175.084 176.094 -0.485 0.000 1.039 68 V CA -0.282 61.812 62.300 -0.344 0.000 0.913 68 V CB 0.824 32.514 31.823 -0.222 0.000 0.983 68 V HN 0.598 nan 8.190 nan 0.000 0.460 69 Y N 3.149 123.244 120.300 -0.342 0.000 2.570 69 Y HA 0.714 5.264 4.550 -0.000 0.000 0.345 69 Y C 0.174 175.977 175.900 -0.161 0.000 1.014 69 Y CA -0.982 56.981 58.100 -0.229 0.000 1.063 69 Y CB 1.918 40.078 38.460 -0.501 0.000 1.272 69 Y HN 0.509 nan 8.280 nan 0.000 0.477 70 R N 1.433 121.957 120.500 0.040 0.000 2.502 70 R HA 0.749 5.088 4.340 -0.000 0.000 0.300 70 R C -2.400 173.845 176.300 -0.092 0.000 0.984 70 R CA -0.564 55.427 56.100 -0.183 0.000 0.882 70 R CB 1.275 31.073 30.300 -0.836 0.000 1.180 70 R HN 0.566 nan 8.270 nan 0.000 0.444 71 V N 3.980 123.885 119.914 -0.015 0.000 2.384 71 V HA 0.321 4.440 4.120 -0.000 0.000 0.287 71 V C -0.285 175.619 176.094 -0.317 0.000 1.020 71 V CA -0.624 61.561 62.300 -0.192 0.000 0.850 71 V CB 1.414 33.139 31.823 -0.163 0.000 0.987 71 V HN 0.782 nan 8.190 nan 0.000 0.436 72 E N 4.086 124.032 120.200 -0.424 0.000 2.145 72 E HA 0.566 4.916 4.350 -0.000 0.000 0.270 72 E C -1.668 174.667 176.600 -0.441 0.000 0.906 72 E CA -0.555 55.658 56.400 -0.312 0.000 0.761 72 E CB 1.081 30.647 29.700 -0.224 0.000 1.116 72 E HN 0.522 nan 8.360 nan 0.000 0.408 73 F N 2.609 122.471 119.950 -0.147 0.000 2.444 73 F HA 0.184 4.711 4.527 -0.000 0.000 0.342 73 F C 0.423 176.145 175.800 -0.130 0.000 1.121 73 F CA -1.005 56.900 58.000 -0.157 0.000 0.997 73 F CB 1.329 40.196 39.000 -0.222 0.000 1.130 73 F HN 0.377 nan 8.300 nan 0.000 0.454 74 D N 2.127 122.559 120.400 0.053 0.000 2.551 74 D HA 0.024 4.664 4.640 -0.000 0.000 0.223 74 D C 1.392 177.730 176.300 0.064 0.000 1.144 74 D CA 0.105 54.129 54.000 0.039 0.000 1.025 74 D CB 0.300 41.109 40.800 0.016 0.000 1.085 74 D HN 0.655 nan 8.370 nan 0.000 0.506 75 T N -0.320 114.280 114.554 0.077 0.000 2.904 75 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 75 T C 1.798 176.653 174.700 0.259 0.000 1.059 75 T CA 0.698 62.870 62.100 0.121 0.000 1.137 75 T CB 0.058 69.008 68.868 0.137 0.000 0.879 75 T HN 0.253 nan 8.240 nan 0.000 0.467 76 K N 1.533 122.061 120.400 0.214 0.000 2.009 76 K HA -0.004 4.316 4.320 -0.000 0.000 0.210 76 K C 2.659 179.364 176.600 0.175 0.000 1.049 76 K CA 1.300 57.717 56.287 0.217 0.000 0.929 76 K CB -0.668 31.903 32.500 0.117 0.000 0.714 76 K HN 0.389 nan 8.250 nan 0.000 0.440 77 A N 0.344 123.229 122.820 0.108 0.000 1.908 77 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 77 A C 2.070 179.680 177.584 0.042 0.000 1.181 77 A CA 1.609 53.685 52.037 0.065 0.000 0.627 77 A CB -0.950 18.076 19.000 0.043 0.000 0.818 77 A HN 0.613 nan 8.150 nan 0.000 0.445 78 Y N -1.119 119.122 120.300 -0.098 0.000 2.128 78 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 78 Y C 2.104 177.839 175.900 -0.275 0.000 1.154 78 Y CA 1.968 59.914 58.100 -0.256 0.000 1.149 78 Y CB -0.495 37.707 38.460 -0.431 0.000 0.976 78 Y HN 0.464 nan 8.280 nan 0.000 0.505 79 W N -0.305 121.008 121.300 0.021 0.000 2.409 79 W HA -0.123 4.537 4.660 0.000 0.000 0.299 79 W C 2.556 179.033 176.519 -0.071 0.000 1.203 79 W CA 1.522 58.840 57.345 -0.045 0.000 1.298 79 W CB -0.735 28.777 29.460 0.088 0.000 1.127 79 W HN -0.140 nan 8.180 nan 0.000 0.528 80 T N 0.249 114.908 114.554 0.175 0.000 2.759 80 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 80 T C 1.619 176.331 174.700 0.019 0.000 1.042 80 T CA 1.661 63.816 62.100 0.092 0.000 1.140 80 T CB -0.525 68.386 68.868 0.071 0.000 0.864 80 T HN 0.230 nan 8.240 nan 0.000 0.455 81 N N 0.449 119.116 118.700 -0.055 0.000 2.331 81 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 81 N C 1.654 177.086 175.510 -0.129 0.000 1.019 81 N CA 0.723 53.714 53.050 -0.098 0.000 0.881 81 N CB 0.028 38.434 38.487 -0.135 0.000 0.972 81 N HN 0.357 nan 8.380 nan 0.000 0.435 82 Q N -0.359 119.330 119.800 -0.186 0.000 2.432 82 Q HA 0.067 4.407 4.340 -0.000 0.000 0.205 82 Q C 0.841 176.848 176.000 0.011 0.000 0.945 82 Q CA 0.863 56.584 55.803 -0.137 0.000 0.924 82 Q CB 0.299 28.916 28.738 -0.203 0.000 1.016 82 Q HN 0.606 nan 8.270 nan 0.000 0.503 83 G N 0.581 109.407 108.800 0.044 0.000 2.159 83 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.227 83 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.227 83 G C 0.070 175.031 174.900 0.101 0.000 0.986 83 G CA 0.260 45.397 45.100 0.063 0.000 0.651 83 G HN 0.251 nan 8.290 nan 0.000 0.523 84 S N 0.291 116.094 115.700 0.171 0.000 2.525 84 S HA 0.672 5.142 4.470 -0.000 0.000 0.290 84 S C 0.159 174.852 174.600 0.156 0.000 1.152 84 S CA -0.223 58.076 58.200 0.166 0.000 1.072 84 S CB 1.842 65.168 63.200 0.210 0.000 1.027 84 S HN 0.308 nan 8.310 nan 0.000 0.500 85 T N 5.632 120.258 114.554 0.120 0.000 2.728 85 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 85 T C -2.171 172.590 174.700 0.102 0.000 0.940 85 T CA -0.923 61.250 62.100 0.121 0.000 1.013 85 T CB 0.624 69.569 68.868 0.129 0.000 0.912 85 T HN 0.409 nan 8.240 nan 0.000 0.484 86 P HA 0.380 nan 4.420 nan 0.000 0.285 86 P C 0.427 177.487 177.300 -0.400 0.000 1.285 86 P CA -0.831 62.153 63.100 -0.193 0.000 0.854 86 P CB 1.222 32.920 31.700 -0.002 0.000 1.180 87 F N 0.740 120.118 119.950 -0.953 0.000 2.147 87 F HA 0.079 4.606 4.527 -0.000 0.000 0.291 87 F C 0.850 176.356 175.800 -0.490 0.000 1.093 87 F CA 0.952 58.338 58.000 -1.024 0.000 1.263 87 F CB -0.924 37.238 39.000 -1.397 0.000 1.036 87 F HN 0.276 nan 8.300 nan 0.000 0.481 88 H N 0.844 119.768 119.070 -0.243 0.000 2.652 88 H HA 0.137 4.693 4.556 -0.000 0.000 0.349 88 H C 1.251 176.509 175.328 -0.116 0.000 1.099 88 H CA 0.081 56.010 56.048 -0.198 0.000 1.417 88 H CB 0.676 30.548 29.762 0.183 0.000 1.457 88 H HN 0.123 nan 8.280 nan 0.000 0.568 89 E N 1.253 121.444 120.200 -0.014 0.000 2.152 89 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 89 E C 0.074 176.711 176.600 0.061 0.000 0.983 89 E CA 0.604 57.005 56.400 0.002 0.000 0.818 89 E CB 0.490 30.170 29.700 -0.032 0.000 0.758 89 E HN 0.264 nan 8.360 nan 0.000 0.467 90 V N -1.247 118.726 119.914 0.097 0.000 3.278 90 V HA 0.549 4.669 4.120 -0.000 0.000 0.288 90 V C -1.986 174.128 176.094 0.034 0.000 1.514 90 V CA -0.455 61.880 62.300 0.058 0.000 1.051 90 V CB 2.080 33.915 31.823 0.020 0.000 1.163 90 V HN -0.013 nan 8.190 nan 0.000 0.458 91 A N 2.993 125.765 122.820 -0.079 0.000 2.304 91 A HA 0.885 5.205 4.320 -0.000 0.000 0.314 91 A C -0.678 176.903 177.584 -0.005 0.000 1.187 91 A CA -0.490 51.353 52.037 -0.323 0.000 0.810 91 A CB 1.023 19.470 19.000 -0.921 0.000 1.183 91 A HN 0.689 nan 8.150 nan 0.000 0.487 92 E N 1.773 122.009 120.200 0.061 0.000 2.158 92 E HA 0.459 4.809 4.350 -0.000 0.000 0.271 92 E C -1.228 175.463 176.600 0.152 0.000 0.911 92 E CA -0.462 55.989 56.400 0.085 0.000 0.767 92 E CB 2.145 31.875 29.700 0.051 0.000 1.120 92 E HN 0.336 nan 8.360 nan 0.000 0.405 93 V N 3.601 123.624 119.914 0.182 0.000 2.376 93 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 93 V C -0.226 176.046 176.094 0.296 0.000 1.015 93 V CA -0.785 61.663 62.300 0.247 0.000 0.834 93 V CB 1.700 33.704 31.823 0.302 0.000 1.001 93 V HN 0.360 nan 8.190 nan 0.000 0.428 94 V N 6.629 126.720 119.914 0.295 0.000 2.448 94 V HA 0.747 4.866 4.120 -0.000 0.000 0.295 94 V C -0.558 175.786 176.094 0.416 0.000 1.025 94 V CA -0.563 61.909 62.300 0.287 0.000 0.859 94 V CB 1.285 33.209 31.823 0.170 0.000 0.988 94 V HN 0.819 nan 8.190 nan 0.000 0.431 95 F N 0.847 120.895 119.950 0.164 0.000 2.693 95 F HA 0.645 5.172 4.527 -0.000 0.000 0.309 95 F C -1.042 174.827 175.800 0.116 0.000 1.129 95 F CA -1.251 56.834 58.000 0.141 0.000 0.948 95 F CB 1.363 40.449 39.000 0.143 0.000 1.315 95 F HN 0.382 nan 8.300 nan 0.000 0.447 96 D N 1.762 122.233 120.400 0.119 0.000 2.264 96 D HA 0.554 5.193 4.640 -0.000 0.000 0.250 96 D C -0.710 175.505 176.300 -0.143 0.000 1.113 96 D CA 0.267 54.213 54.000 -0.091 0.000 0.871 96 D CB 1.878 42.652 40.800 -0.044 0.000 1.167 96 D HN 0.956 nan 8.370 nan 0.000 0.447 97 A N 4.192 126.793 122.820 -0.365 0.000 2.324 97 A HA 0.478 4.798 4.320 -0.000 0.000 0.330 97 A C -0.660 176.590 177.584 -0.556 0.000 1.165 97 A CA -0.590 51.174 52.037 -0.455 0.000 0.813 97 A CB 0.847 19.367 19.000 -0.800 0.000 1.197 97 A HN 0.676 nan 8.150 nan 0.000 0.484 98 H N 2.958 122.111 119.070 0.139 0.000 2.380 98 H HA 0.221 4.777 4.556 -0.000 0.000 0.231 98 H C -2.430 173.013 175.328 0.191 0.000 1.415 98 H CA -1.389 54.730 56.048 0.117 0.000 1.433 98 H CB 0.683 30.531 29.762 0.142 0.000 1.544 98 H HN 0.474 nan 8.280 nan 0.000 0.503 99 P HA -0.021 nan 4.420 nan 0.000 0.249 99 P C 0.300 177.676 177.300 0.128 0.000 1.229 99 P CA 0.210 63.456 63.100 0.244 0.000 0.788 99 P CB 0.455 32.229 31.700 0.123 0.000 1.072 100 E N 1.238 121.482 120.200 0.073 0.000 2.383 100 E HA 0.299 4.648 4.350 -0.000 0.000 0.257 100 E C 1.084 177.689 176.600 0.008 0.000 1.079 100 E CA 0.637 57.045 56.400 0.014 0.000 0.934 100 E CB -0.613 29.101 29.700 0.023 0.000 0.978 100 E HN 0.255 nan 8.360 nan 0.000 0.462 101 G N 3.659 112.416 108.800 -0.071 0.000 2.157 101 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.118 101 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.118 101 G C 0.177 175.092 174.900 0.025 0.000 1.032 101 G CA -0.394 44.687 45.100 -0.031 0.000 0.697 101 G HN 0.657 nan 8.290 nan 0.000 0.495 102 H N -1.812 117.302 119.070 0.074 0.000 2.820 102 H HA -0.181 4.375 4.556 -0.000 0.000 0.295 102 H C 1.187 176.526 175.328 0.019 0.000 1.187 102 H CA 1.597 57.680 56.048 0.058 0.000 1.144 102 H CB -0.630 29.131 29.762 -0.001 0.000 1.354 102 H HN 0.856 nan 8.280 nan 0.000 0.395 103 R N 1.565 122.158 120.500 0.155 0.000 2.288 103 R HA 0.159 4.499 4.340 -0.000 0.000 0.330 103 R C -0.133 176.342 176.300 0.292 0.000 1.069 103 R CA 0.020 56.201 56.100 0.135 0.000 0.941 103 R CB 0.253 30.651 30.300 0.163 0.000 0.998 103 R HN 0.350 nan 8.270 nan 0.000 0.452 104 H N 3.084 122.201 119.070 0.079 0.000 2.511 104 H HA 0.176 4.732 4.556 -0.000 0.000 0.346 104 H C -0.842 174.475 175.328 -0.018 0.000 1.128 104 H CA -0.510 55.602 56.048 0.107 0.000 1.342 104 H CB 1.001 30.794 29.762 0.052 0.000 1.470 104 H HN 0.499 nan 8.280 nan 0.000 0.546 105 Y N 0.809 121.212 120.300 0.171 0.000 2.350 105 Y HA 0.212 4.762 4.550 -0.000 0.000 0.338 105 Y C -0.119 175.763 175.900 -0.029 0.000 0.961 105 Y CA -0.643 57.498 58.100 0.069 0.000 1.100 105 Y CB 2.096 40.616 38.460 0.100 0.000 1.179 105 Y HN 0.525 nan 8.280 nan 0.000 0.454 106 T N 5.212 119.802 114.554 0.060 0.000 2.786 106 T HA 0.411 4.760 4.350 -0.000 0.000 0.283 106 T C -0.947 173.740 174.700 -0.021 0.000 0.992 106 T CA -0.576 61.527 62.100 0.005 0.000 0.954 106 T CB 0.569 69.433 68.868 -0.006 0.000 0.934 106 T HN 0.164 nan 8.240 nan 0.000 0.440 107 L N 3.653 124.860 121.223 -0.027 0.000 2.270 107 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 107 L C 0.525 177.362 176.870 -0.055 0.000 1.059 107 L CA -0.555 54.263 54.840 -0.037 0.000 0.839 107 L CB 0.136 42.217 42.059 0.035 0.000 1.221 107 L HN 0.789 nan 8.230 nan 0.000 0.431 108 A N 4.365 127.143 122.820 -0.070 0.000 2.328 108 A HA 0.680 5.000 4.320 -0.000 0.000 0.284 108 A C -0.774 176.728 177.584 -0.138 0.000 1.160 108 A CA -0.334 51.648 52.037 -0.091 0.000 0.818 108 A CB 0.599 19.564 19.000 -0.057 0.000 1.087 108 A HN 0.571 nan 8.150 nan 0.000 0.504 109 L N 3.020 124.121 121.223 -0.203 0.000 2.439 109 L HA 0.648 4.987 4.340 -0.000 0.000 0.270 109 L C -1.457 175.305 176.870 -0.180 0.000 0.972 109 L CA -0.515 54.162 54.840 -0.271 0.000 0.836 109 L CB 1.852 43.540 42.059 -0.617 0.000 1.255 109 L HN 0.630 nan 8.230 nan 0.000 0.404 110 L N 5.918 127.098 121.223 -0.071 0.000 2.287 110 L HA 0.625 4.965 4.340 -0.000 0.000 0.287 110 L C -1.459 175.462 176.870 0.085 0.000 1.022 110 L CA -0.100 54.739 54.840 -0.001 0.000 0.814 110 L CB 1.176 43.251 42.059 0.027 0.000 1.217 110 L HN 0.574 nan 8.230 nan 0.000 0.420 111 L N 4.603 125.901 121.223 0.125 0.000 2.322 111 L HA 0.667 5.006 4.340 -0.000 0.000 0.281 111 L C -0.193 177.001 176.870 0.541 0.000 1.014 111 L CA -0.342 54.700 54.840 0.337 0.000 0.815 111 L CB 1.723 43.952 42.059 0.283 0.000 1.247 111 L HN 0.634 nan 8.230 nan 0.000 0.421 112 S N 2.248 118.210 115.700 0.436 0.000 2.599 112 S HA 0.440 4.910 4.470 -0.000 0.000 0.287 112 S C -2.071 172.352 174.600 -0.296 0.000 1.105 112 S CA -1.049 57.226 58.200 0.125 0.000 0.899 112 S CB 2.362 65.604 63.200 0.071 0.000 1.100 112 S HN 0.350 nan 8.310 nan 0.000 0.482 113 P HA -0.028 nan 4.420 nan 0.000 0.216 113 P C 0.233 177.398 177.300 -0.226 0.000 1.150 113 P CA 1.380 63.914 63.100 -0.942 0.000 0.843 113 P CB 0.073 31.420 31.700 -0.588 0.000 0.787 114 F N -1.874 117.972 119.950 -0.174 0.000 2.698 114 F HA 0.387 4.914 4.527 -0.000 0.000 0.304 114 F C 0.662 176.462 175.800 -0.000 0.000 1.108 114 F CA -0.005 57.947 58.000 -0.080 0.000 1.263 114 F CB 0.472 39.368 39.000 -0.175 0.000 1.013 114 F HN -0.256 nan 8.300 nan 0.000 0.532 115 S N -0.127 115.713 115.700 0.234 0.000 2.537 115 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 115 S C -1.729 173.008 174.600 0.230 0.000 1.148 115 S CA -0.455 57.865 58.200 0.199 0.000 0.868 115 S CB 0.873 64.124 63.200 0.086 0.000 1.115 115 S HN 0.163 nan 8.310 nan 0.000 0.461 116 Y N -0.356 119.989 120.300 0.076 0.000 2.588 116 Y HA 0.824 5.374 4.550 -0.000 0.000 0.343 116 Y C -0.786 175.096 175.900 -0.030 0.000 1.065 116 Y CA -0.914 57.181 58.100 -0.008 0.000 1.038 116 Y CB 1.215 39.619 38.460 -0.093 0.000 1.297 116 Y HN 0.399 nan 8.280 nan 0.000 0.467 117 T N 1.973 116.647 114.554 0.200 0.000 2.812 117 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 117 T C -0.872 173.902 174.700 0.124 0.000 0.990 117 T CA -0.660 61.505 62.100 0.107 0.000 0.960 117 T CB 1.215 70.111 68.868 0.047 0.000 0.948 117 T HN 0.833 nan 8.240 nan 0.000 0.438 118 T N 2.958 117.587 114.554 0.125 0.000 2.788 118 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 118 T C -0.382 174.337 174.700 0.031 0.000 1.009 118 T CA -0.327 61.810 62.100 0.062 0.000 0.949 118 T CB 0.272 69.208 68.868 0.114 0.000 0.946 118 T HN 0.525 nan 8.240 nan 0.000 0.453 119 T N 3.788 118.339 114.554 -0.004 0.000 2.932 119 T HA 0.814 5.164 4.350 -0.000 0.000 0.289 119 T C -0.597 174.089 174.700 -0.023 0.000 1.039 119 T CA -0.735 61.362 62.100 -0.005 0.000 1.024 119 T CB 1.650 70.513 68.868 -0.008 0.000 1.090 119 T HN 0.879 nan 8.240 nan 0.000 0.496 120 A N 1.438 124.248 122.820 -0.018 0.000 2.365 120 A HA 0.791 5.111 4.320 -0.000 0.000 0.318 120 A C -1.041 176.527 177.584 -0.026 0.000 1.091 120 A CA -0.656 51.360 52.037 -0.034 0.000 0.763 120 A CB 1.248 20.223 19.000 -0.042 0.000 1.248 120 A HN 0.646 nan 8.150 nan 0.000 0.442 121 V N 2.567 122.460 119.914 -0.035 0.000 2.407 121 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 121 V C -0.635 175.410 176.094 -0.082 0.000 1.018 121 V CA -0.476 61.800 62.300 -0.040 0.000 0.842 121 V CB 1.498 33.307 31.823 -0.024 0.000 0.996 121 V HN 0.643 nan 8.190 nan 0.000 0.426 122 V N 4.219 124.059 119.914 -0.123 0.000 2.350 122 V HA 0.513 4.633 4.120 -0.000 0.000 0.285 122 V C 0.366 176.361 176.094 -0.164 0.000 1.014 122 V CA -0.113 62.030 62.300 -0.262 0.000 0.831 122 V CB 1.561 33.188 31.823 -0.327 0.000 1.000 122 V HN 0.913 nan 8.190 nan 0.000 0.433 123 S N 0.000 115.622 115.700 -0.130 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 123 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517