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 2otu_1_G DATA FIRST_RESID 0 DATA SEQUENCE MQLVLTQSSS ASFSLGASAK LTcTLSSQHS TYTIEWYQQQ PLKPPKYVME DATA SEQUENCE LKKDGSHSTG DGIPDRFSGS SSGADRYLSI SNIQPEDEAI YIcGVGDTIK DATA SEQUENCE EQFVYVFGGG TKVTV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.353 176.300 0.088 0.000 1.140 0 M CA 0.000 55.318 55.300 0.030 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 Q N 1.561 121.390 119.800 0.048 0.000 2.373 1 Q HA 0.458 4.798 4.340 0.000 0.000 0.255 1 Q C -1.153 174.820 176.000 -0.046 0.000 0.980 1 Q CA -0.694 55.114 55.803 0.009 0.000 0.882 1 Q CB 1.215 29.943 28.738 -0.017 0.000 1.249 1 Q HN 0.716 nan 8.270 nan 0.000 0.438 2 L N 5.088 126.164 121.223 -0.244 0.000 2.433 2 L HA 0.282 4.622 4.340 0.000 0.000 0.275 2 L C -1.422 175.262 176.870 -0.311 0.000 1.128 2 L CA 0.425 54.907 54.840 -0.597 0.000 0.875 2 L CB 0.635 42.255 42.059 -0.731 0.000 1.171 2 L HN 0.441 nan 8.230 nan 0.000 0.463 3 V N 6.340 126.107 119.914 -0.245 0.000 2.789 3 V HA 0.484 4.604 4.120 0.000 0.000 0.311 3 V C -0.341 175.665 176.094 -0.146 0.000 1.073 3 V CA -0.726 61.485 62.300 -0.148 0.000 0.921 3 V CB 2.148 33.925 31.823 -0.078 0.000 1.009 3 V HN 0.569 nan 8.190 nan 0.000 0.426 4 L N 3.085 124.239 121.223 -0.115 0.000 2.325 4 L HA 0.617 4.958 4.340 0.000 0.000 0.281 4 L C -0.336 176.506 176.870 -0.046 0.000 1.004 4 L CA -0.210 54.567 54.840 -0.106 0.000 0.823 4 L CB 2.187 44.168 42.059 -0.130 0.000 1.236 4 L HN 0.622 nan 8.230 nan 0.000 0.415 5 T N 2.574 117.107 114.554 -0.034 0.000 2.779 5 T HA 0.422 4.773 4.350 0.000 0.000 0.280 5 T C -0.364 174.355 174.700 0.032 0.000 0.987 5 T CA -0.589 61.515 62.100 0.005 0.000 0.966 5 T CB 1.689 70.559 68.868 0.005 0.000 0.933 5 T HN 0.468 nan 8.240 nan 0.000 0.442 6 Q N 1.366 121.209 119.800 0.071 0.000 2.248 6 Q HA 0.576 4.917 4.340 0.000 0.000 0.263 6 Q C 0.179 176.259 176.000 0.133 0.000 1.007 6 Q CA -0.941 54.939 55.803 0.129 0.000 0.877 6 Q CB 1.622 30.469 28.738 0.181 0.000 1.315 6 Q HN 0.811 nan 8.270 nan 0.000 0.454 7 S N 0.217 116.018 115.700 0.168 0.000 2.589 7 S HA 0.198 4.668 4.470 0.000 0.000 0.265 7 S C 0.240 174.925 174.600 0.141 0.000 1.342 7 S CA -0.838 57.450 58.200 0.147 0.000 1.005 7 S CB 0.716 64.016 63.200 0.168 0.000 0.909 7 S HN 0.602 nan 8.310 nan 0.000 0.555 8 S N 1.649 117.417 115.700 0.113 0.000 2.572 8 S HA 0.300 4.770 4.470 0.000 0.000 0.279 8 S C 0.257 174.929 174.600 0.119 0.000 1.341 8 S CA -0.837 57.423 58.200 0.100 0.000 1.043 8 S CB 0.078 63.319 63.200 0.068 0.000 0.887 8 S HN 0.718 nan 8.310 nan 0.000 0.516 9 S N 1.422 117.190 115.700 0.113 0.000 2.573 9 S HA 0.589 5.059 4.470 0.000 0.000 0.277 9 S C 0.307 174.965 174.600 0.097 0.000 1.346 9 S CA 0.050 58.330 58.200 0.133 0.000 1.034 9 S CB 0.415 63.682 63.200 0.112 0.000 0.879 9 S HN 1.267 nan 8.310 nan 0.000 0.528 10 A N 1.520 124.416 122.820 0.126 0.000 2.599 10 A HA 0.723 5.043 4.320 0.000 0.000 0.290 10 A C -0.858 176.689 177.584 -0.061 0.000 1.101 10 A CA -0.778 51.234 52.037 -0.040 0.000 0.674 10 A CB 1.163 20.049 19.000 -0.191 0.000 1.277 10 A HN 0.606 nan 8.150 nan 0.000 0.419 11 S N -0.268 115.253 115.700 -0.299 0.000 2.537 11 S HA 0.876 5.346 4.470 0.000 0.000 0.301 11 S C -1.240 173.065 174.600 -0.492 0.000 1.092 11 S CA -0.133 57.964 58.200 -0.172 0.000 1.048 11 S CB 0.577 63.724 63.200 -0.087 0.000 1.053 11 S HN 0.442 nan 8.310 nan 0.000 0.501 12 F N 0.375 120.325 119.950 0.001 0.000 2.588 12 F HA 0.503 5.031 4.527 0.000 0.000 0.314 12 F C 0.547 176.340 175.800 -0.012 0.000 1.069 12 F CA -0.839 57.153 58.000 -0.014 0.000 0.931 12 F CB 1.585 40.568 39.000 -0.029 0.000 1.260 12 F HN 0.370 nan 8.300 nan 0.000 0.465 13 S N 1.589 117.382 115.700 0.155 0.000 2.601 13 S HA 0.437 4.907 4.470 0.000 0.000 0.271 13 S C -0.573 174.073 174.600 0.077 0.000 1.305 13 S CA -0.642 57.607 58.200 0.082 0.000 1.022 13 S CB 1.166 64.393 63.200 0.044 0.000 0.940 13 S HN 0.566 nan 8.310 nan 0.000 0.525 14 L N 2.400 123.650 121.223 0.045 0.000 2.490 14 L HA 0.427 4.767 4.340 0.000 0.000 0.274 14 L C 1.240 178.115 176.870 0.008 0.000 1.201 14 L CA 1.647 56.501 54.840 0.024 0.000 0.869 14 L CB -0.309 41.760 42.059 0.017 0.000 1.123 14 L HN 0.949 nan 8.230 nan 0.000 0.484 15 G N 2.477 111.269 108.800 -0.013 0.000 2.225 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 15 G C 0.477 175.358 174.900 -0.032 0.000 0.988 15 G CA 0.318 45.402 45.100 -0.027 0.000 0.625 15 G HN 1.205 nan 8.290 nan 0.000 0.527 16 A N -0.202 122.612 122.820 -0.009 0.000 2.267 16 A HA 0.796 5.116 4.320 0.000 0.000 0.271 16 A C 0.696 178.244 177.584 -0.060 0.000 1.131 16 A CA 1.014 53.054 52.037 0.006 0.000 0.818 16 A CB 0.554 19.611 19.000 0.095 0.000 1.118 16 A HN 1.102 nan 8.150 nan 0.000 0.501 17 S N -1.222 114.446 115.700 -0.053 0.000 2.536 17 S HA 0.724 5.194 4.470 0.000 0.000 0.298 17 S C -0.317 174.169 174.600 -0.190 0.000 1.083 17 S CA 0.057 58.164 58.200 -0.155 0.000 0.995 17 S CB 1.688 64.813 63.200 -0.125 0.000 1.058 17 S HN 1.330 nan 8.310 nan 0.000 0.488 18 A N 2.174 124.750 122.820 -0.408 0.000 2.413 18 A HA 0.851 5.171 4.320 0.000 0.000 0.307 18 A C -0.904 176.473 177.584 -0.344 0.000 1.087 18 A CA -0.784 50.940 52.037 -0.522 0.000 0.750 18 A CB 1.449 19.665 19.000 -1.306 0.000 1.296 18 A HN 0.673 nan 8.150 nan 0.000 0.423 19 K N 1.923 122.209 120.400 -0.191 0.000 2.613 19 K HA 0.529 4.850 4.320 0.000 0.000 0.248 19 K C -1.887 174.685 176.600 -0.048 0.000 0.959 19 K CA -0.527 55.671 56.287 -0.147 0.000 0.855 19 K CB 0.794 33.223 32.500 -0.118 0.000 1.143 19 K HN 0.511 nan 8.250 nan 0.000 0.437 20 L N 2.411 123.571 121.223 -0.106 0.000 2.343 20 L HA 0.496 4.836 4.340 0.000 0.000 0.275 20 L C 0.082 177.084 176.870 0.221 0.000 1.056 20 L CA -0.128 54.715 54.840 0.005 0.000 0.804 20 L CB 1.837 43.779 42.059 -0.195 0.000 1.203 20 L HN 0.578 nan 8.230 nan 0.000 0.440 21 T N 0.634 115.377 114.554 0.315 0.000 2.863 21 T HA 0.459 4.809 4.350 0.000 0.000 0.285 21 T C -1.084 173.795 174.700 0.298 0.000 1.009 21 T CA -0.420 61.874 62.100 0.325 0.000 0.989 21 T CB 1.472 70.504 68.868 0.273 0.000 1.004 21 T HN 0.656 nan 8.240 nan 0.000 0.455 22 c N 3.640 122.343 118.600 0.172 0.000 2.383 22 c HA 0.671 5.241 4.570 0.000 0.000 0.330 22 c C -0.114 173.919 174.090 -0.096 0.000 1.168 22 c CA -0.287 56.047 56.329 0.009 0.000 1.374 22 c CB -0.565 41.792 42.510 -0.255 0.000 2.014 22 c HN 0.937 nan 8.230 nan 0.000 0.439 23 T N 7.089 121.601 114.554 -0.069 0.000 2.767 23 T HA 0.468 4.818 4.350 0.000 0.000 0.284 23 T C -0.107 174.538 174.700 -0.092 0.000 0.973 23 T CA -0.164 61.886 62.100 -0.084 0.000 0.996 23 T CB 0.959 69.802 68.868 -0.042 0.000 0.927 23 T HN 0.613 nan 8.240 nan 0.000 0.456 24 L N 2.740 123.901 121.223 -0.104 0.000 2.418 24 L HA 0.345 4.685 4.340 0.000 0.000 0.265 24 L C 0.998 177.823 176.870 -0.075 0.000 1.143 24 L CA -0.666 54.106 54.840 -0.114 0.000 0.809 24 L CB 0.824 42.813 42.059 -0.116 0.000 1.124 24 L HN 0.729 nan 8.230 nan 0.000 0.456 25 S N -0.046 115.617 115.700 -0.062 0.000 2.549 25 S HA -0.022 4.448 4.470 0.000 0.000 0.286 25 S C 1.294 175.890 174.600 -0.007 0.000 1.314 25 S CA -0.207 57.992 58.200 -0.001 0.000 1.062 25 S CB 1.067 64.308 63.200 0.068 0.000 0.865 25 S HN 0.798 nan 8.310 nan 0.000 0.498 26 S N 1.979 117.657 115.700 -0.037 0.000 2.389 26 S HA -0.383 4.087 4.470 0.000 0.000 0.231 26 S C 1.755 176.277 174.600 -0.130 0.000 1.052 26 S CA 1.654 59.816 58.200 -0.064 0.000 1.053 26 S CB -0.906 62.263 63.200 -0.052 0.000 0.886 26 S HN 0.851 nan 8.310 nan 0.000 0.456 27 Q N 0.849 120.515 119.800 -0.224 0.000 2.234 27 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 27 Q C 0.401 175.995 176.000 -0.676 0.000 0.980 27 Q CA 1.567 57.093 55.803 -0.462 0.000 0.869 27 Q CB -0.096 28.267 28.738 -0.625 0.000 0.912 27 Q HN 0.957 nan 8.270 nan 0.000 0.436 28 H N -1.569 117.330 119.070 -0.286 0.000 2.467 28 H HA 0.180 4.736 4.556 0.000 0.000 0.275 28 H C 1.292 176.463 175.328 -0.260 0.000 1.131 28 H CA 0.396 56.120 56.048 -0.539 0.000 0.989 28 H CB 0.534 29.503 29.762 -1.322 0.000 1.696 28 H HN 0.210 nan 8.280 nan 0.000 0.574 29 S N -0.273 115.399 115.700 -0.047 0.000 2.493 29 S HA -0.193 4.277 4.470 0.000 0.000 0.243 29 S C 1.832 176.470 174.600 0.064 0.000 0.991 29 S CA 1.410 59.609 58.200 -0.002 0.000 0.957 29 S CB -0.523 62.667 63.200 -0.016 0.000 0.756 29 S HN 0.595 nan 8.310 nan 0.000 0.521 30 T N -2.957 111.688 114.554 0.151 0.000 3.086 30 T HA 0.272 4.622 4.350 0.000 0.000 0.250 30 T C 0.183 175.005 174.700 0.203 0.000 1.074 30 T CA -0.611 61.578 62.100 0.149 0.000 0.988 30 T CB -0.547 68.389 68.868 0.113 0.000 0.988 30 T HN 0.268 nan 8.240 nan 0.000 0.530 31 Y N 2.663 122.951 120.300 -0.020 0.000 2.578 31 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 31 Y C 1.180 177.043 175.900 -0.061 0.000 1.231 31 Y CA -0.630 57.444 58.100 -0.043 0.000 1.461 31 Y CB 0.180 38.605 38.460 -0.059 0.000 1.323 31 Y HN 0.024 nan 8.280 nan 0.000 0.590 32 T N 5.287 119.851 114.554 0.016 0.000 2.845 32 T HA 0.566 4.916 4.350 0.000 0.000 0.288 32 T C -0.034 174.649 174.700 -0.028 0.000 0.980 32 T CA -0.493 61.602 62.100 -0.008 0.000 1.071 32 T CB 0.019 68.869 68.868 -0.030 0.000 0.941 32 T HN 0.521 nan 8.240 nan 0.000 0.487 33 I N -0.015 120.522 120.570 -0.054 0.000 3.264 33 I HA 0.930 5.100 4.170 0.000 0.000 0.309 33 I C -0.821 175.239 176.117 -0.094 0.000 1.099 33 I CA -1.280 59.944 61.300 -0.127 0.000 0.989 33 I CB 2.016 39.859 38.000 -0.261 0.000 1.250 33 I HN 0.301 nan 8.210 nan 0.000 0.478 34 E N 0.886 121.012 120.200 -0.123 0.000 2.288 34 E HA 0.487 4.837 4.350 0.000 0.000 0.268 34 E C -2.104 174.336 176.600 -0.267 0.000 0.885 34 E CA -0.125 56.218 56.400 -0.096 0.000 0.767 34 E CB 1.835 31.532 29.700 -0.004 0.000 1.220 34 E HN 0.540 nan 8.360 nan 0.000 0.427 35 W N 1.881 123.047 121.300 -0.224 0.000 2.573 35 W HA 0.502 5.162 4.660 0.000 0.000 0.326 35 W C -0.814 175.511 176.519 -0.323 0.000 1.049 35 W CA -0.404 56.868 57.345 -0.121 0.000 1.220 35 W CB 1.004 30.431 29.460 -0.054 0.000 1.373 35 W HN 0.466 nan 8.180 nan 0.000 0.507 36 Y N 1.398 121.983 120.300 0.474 0.000 2.524 36 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 36 Y C -0.073 175.954 175.900 0.212 0.000 1.012 36 Y CA -1.272 57.008 58.100 0.299 0.000 1.068 36 Y CB 2.106 40.734 38.460 0.281 0.000 1.249 36 Y HN 0.272 nan 8.280 nan 0.000 0.468 37 Q N 2.596 122.504 119.800 0.180 0.000 2.356 37 Q HA 0.390 4.731 4.340 0.000 0.000 0.270 37 Q C -1.706 174.226 176.000 -0.114 0.000 1.058 37 Q CA -0.870 54.848 55.803 -0.140 0.000 0.802 37 Q CB 2.171 30.797 28.738 -0.188 0.000 1.303 37 Q HN 0.816 nan 8.270 nan 0.000 0.444 38 Q N 3.412 123.089 119.800 -0.204 0.000 2.303 38 Q HA 0.283 4.623 4.340 0.000 0.000 0.267 38 Q C -1.400 174.525 176.000 -0.125 0.000 1.011 38 Q CA -0.289 55.445 55.803 -0.115 0.000 0.740 38 Q CB 1.742 30.434 28.738 -0.077 0.000 1.250 38 Q HN 0.693 nan 8.270 nan 0.000 0.458 39 Q N 3.101 122.851 119.800 -0.083 0.000 2.221 39 Q HA 0.421 4.761 4.340 0.000 0.000 0.242 39 Q C -2.299 173.681 176.000 -0.033 0.000 0.940 39 Q CA -1.989 53.782 55.803 -0.053 0.000 0.896 39 Q CB 0.786 29.507 28.738 -0.029 0.000 1.226 39 Q HN 0.447 nan 8.270 nan 0.000 0.463 40 P HA -0.125 nan 4.420 nan 0.000 0.261 40 P C -0.339 176.954 177.300 -0.012 0.000 1.173 40 P CA 0.854 63.947 63.100 -0.013 0.000 0.760 40 P CB 0.258 31.957 31.700 -0.003 0.000 0.783 41 L N -0.147 121.068 121.223 -0.014 0.000 3.976 41 L HA -0.303 4.037 4.340 0.000 0.000 0.418 41 L C 0.285 177.147 176.870 -0.014 0.000 1.177 41 L CA 1.115 55.947 54.840 -0.013 0.000 0.968 41 L CB -1.399 40.655 42.059 -0.008 0.000 1.933 41 L HN 0.552 nan 8.230 nan 0.000 0.976 42 K N -0.587 119.802 120.400 -0.018 0.000 2.385 42 K HA 0.628 4.948 4.320 0.000 0.000 0.248 42 K C -2.385 174.202 176.600 -0.021 0.000 0.955 42 K CA -1.860 54.418 56.287 -0.015 0.000 0.816 42 K CB 1.698 34.191 32.500 -0.012 0.000 1.250 42 K HN -0.276 nan 8.250 nan 0.000 0.434 43 P HA 0.160 nan 4.420 nan 0.000 0.271 43 P C -2.527 174.768 177.300 -0.008 0.000 1.218 43 P CA -1.100 61.990 63.100 -0.017 0.000 0.780 43 P CB -0.030 31.666 31.700 -0.006 0.000 0.901 44 P HA 0.086 nan 4.420 nan 0.000 0.268 44 P C -0.535 176.824 177.300 0.099 0.000 1.208 44 P CA 0.268 63.377 63.100 0.016 0.000 0.777 44 P CB 0.428 32.097 31.700 -0.051 0.000 0.875 45 K N 2.356 122.851 120.400 0.158 0.000 2.397 45 K HA 0.270 4.590 4.320 0.000 0.000 0.253 45 K C -1.188 175.592 176.600 0.299 0.000 0.932 45 K CA -0.909 55.488 56.287 0.185 0.000 0.795 45 K CB 0.757 33.298 32.500 0.067 0.000 1.159 45 K HN 0.308 nan 8.250 nan 0.000 0.424 46 Y N 4.504 124.915 120.300 0.185 0.000 2.569 46 Y HA 0.065 4.616 4.550 0.000 0.000 0.332 46 Y C 0.197 176.075 175.900 -0.038 0.000 1.120 46 Y CA 0.225 58.358 58.100 0.054 0.000 1.416 46 Y CB 0.638 39.141 38.460 0.071 0.000 1.210 46 Y HN 0.409 nan 8.280 nan 0.000 0.528 47 V N 6.417 126.007 119.914 -0.539 0.000 2.521 47 V HA 0.059 4.179 4.120 0.000 0.000 0.239 47 V C 0.374 176.026 176.094 -0.737 0.000 1.053 47 V CA 1.393 63.381 62.300 -0.519 0.000 1.073 47 V CB -0.406 31.262 31.823 -0.258 0.000 0.746 47 V HN 0.859 nan 8.190 nan 0.000 0.476 48 M N -1.386 117.753 119.600 -0.768 0.000 2.755 48 M HA 0.513 4.993 4.480 0.000 0.000 0.276 48 M C -1.376 174.888 176.300 -0.062 0.000 1.129 48 M CA -0.546 54.481 55.300 -0.455 0.000 0.832 48 M CB 2.365 34.926 32.600 -0.064 0.000 1.700 48 M HN -0.026 nan 8.290 nan 0.000 0.518 49 E N 1.817 122.119 120.200 0.170 0.000 2.156 49 E HA 0.611 4.961 4.350 0.000 0.000 0.279 49 E C -2.137 174.574 176.600 0.186 0.000 0.965 49 E CA -0.819 55.715 56.400 0.224 0.000 0.789 49 E CB 1.723 31.570 29.700 0.245 0.000 1.098 49 E HN 0.672 nan 8.360 nan 0.000 0.397 50 L N 4.964 126.270 121.223 0.138 0.000 2.343 50 L HA 0.422 4.762 4.340 0.000 0.000 0.278 50 L C -0.944 175.979 176.870 0.088 0.000 0.996 50 L CA -0.387 54.539 54.840 0.144 0.000 0.831 50 L CB 1.230 43.384 42.059 0.158 0.000 1.232 50 L HN 0.448 nan 8.230 nan 0.000 0.413 51 K N 3.209 123.670 120.400 0.100 0.000 2.109 51 K HA 0.298 4.618 4.320 0.000 0.000 0.243 51 K C 0.766 177.403 176.600 0.061 0.000 1.006 51 K CA -0.422 55.903 56.287 0.064 0.000 0.917 51 K CB 1.176 33.711 32.500 0.058 0.000 1.081 51 K HN 0.624 nan 8.250 nan 0.000 0.468 52 K N 0.393 120.820 120.400 0.046 0.000 2.209 52 K HA -0.172 4.148 4.320 0.000 0.000 0.204 52 K C 0.730 177.362 176.600 0.054 0.000 1.048 52 K CA 2.018 58.332 56.287 0.046 0.000 0.940 52 K CB -0.079 32.446 32.500 0.042 0.000 0.729 52 K HN 0.587 nan 8.250 nan 0.000 0.451 53 D N -0.449 119.986 120.400 0.058 0.000 2.340 53 D HA 0.063 4.703 4.640 0.000 0.000 0.220 53 D C 1.228 177.580 176.300 0.086 0.000 1.039 53 D CA 0.655 54.692 54.000 0.062 0.000 0.866 53 D CB 0.384 41.214 40.800 0.050 0.000 0.913 53 D HN 0.457 nan 8.370 nan 0.000 0.523 54 G N 0.336 109.200 108.800 0.106 0.000 2.217 54 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 54 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 54 G C 0.469 175.512 174.900 0.239 0.000 0.990 54 G CA 0.398 45.585 45.100 0.146 0.000 0.627 54 G HN 0.865 nan 8.290 nan 0.000 0.522 55 S N 1.818 117.629 115.700 0.185 0.000 2.573 55 S HA 0.570 5.040 4.470 0.000 0.000 0.277 55 S C 0.119 174.877 174.600 0.264 0.000 1.346 55 S CA 0.736 59.041 58.200 0.176 0.000 1.034 55 S CB 0.855 64.098 63.200 0.071 0.000 0.879 55 S HN 1.703 nan 8.310 nan 0.000 0.528 56 H N -1.280 117.820 119.070 0.050 0.000 3.003 56 H HA 0.612 5.169 4.556 0.000 0.000 0.327 56 H C -1.726 173.631 175.328 0.048 0.000 1.353 56 H CA -0.743 55.340 56.048 0.058 0.000 1.142 56 H CB 0.818 30.622 29.762 0.070 0.000 1.864 56 H HN 0.843 nan 8.280 nan 0.000 0.529 57 S N 0.654 116.413 115.700 0.098 0.000 2.647 57 S HA 0.450 4.920 4.470 0.000 0.000 0.300 57 S C -0.103 174.541 174.600 0.074 0.000 1.129 57 S CA -0.414 57.812 58.200 0.044 0.000 1.029 57 S CB 1.595 64.836 63.200 0.070 0.000 1.007 57 S HN 0.950 nan 8.310 nan 0.000 0.484 58 T N 0.900 115.470 114.554 0.027 0.000 2.899 58 T HA 0.730 5.080 4.350 0.000 0.000 0.284 58 T C 0.838 175.500 174.700 -0.065 0.000 1.004 58 T CA -0.350 61.710 62.100 -0.067 0.000 1.043 58 T CB 0.816 69.666 68.868 -0.031 0.000 1.013 58 T HN 0.946 nan 8.240 nan 0.000 0.518 59 G N 0.507 109.182 108.800 -0.208 0.000 2.588 59 G HA2 0.438 4.398 3.960 0.000 0.000 0.281 59 G HA3 0.438 4.398 3.960 0.000 0.000 0.281 59 G C -0.675 174.229 174.900 0.006 0.000 1.236 59 G CA -0.791 44.306 45.100 -0.004 0.000 0.969 59 G HN 0.772 nan 8.290 nan 0.000 0.504 60 D N -0.767 119.667 120.400 0.057 0.000 2.414 60 D HA 0.396 5.036 4.640 0.000 0.000 0.242 60 D C 1.353 177.657 176.300 0.007 0.000 1.129 60 D CA 1.344 55.364 54.000 0.033 0.000 0.885 60 D CB 0.982 41.810 40.800 0.046 0.000 1.198 60 D HN 0.841 nan 8.370 nan 0.000 0.437 61 G N 1.424 110.227 108.800 0.005 0.000 2.184 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 61 G C 0.271 175.160 174.900 -0.019 0.000 0.975 61 G CA -0.298 44.803 45.100 0.000 0.000 0.642 61 G HN 0.461 nan 8.290 nan 0.000 0.536 62 I N 2.028 122.568 120.570 -0.050 0.000 2.379 62 I HA 0.256 4.426 4.170 0.000 0.000 0.290 62 I C -1.537 174.599 176.117 0.032 0.000 1.063 62 I CA -2.597 58.641 61.300 -0.102 0.000 1.351 62 I CB 0.250 38.134 38.000 -0.193 0.000 1.410 62 I HN -0.105 nan 8.210 nan 0.000 0.505 63 P HA 0.039 nan 4.420 nan 0.000 0.267 63 P C 0.409 177.840 177.300 0.218 0.000 1.200 63 P CA -0.122 63.106 63.100 0.213 0.000 0.772 63 P CB 0.520 32.392 31.700 0.287 0.000 0.855 64 D N 2.271 122.738 120.400 0.112 0.000 2.350 64 D HA -0.176 4.464 4.640 0.000 0.000 0.216 64 D C 1.116 177.446 176.300 0.051 0.000 0.968 64 D CA 0.851 54.899 54.000 0.080 0.000 0.894 64 D CB -0.508 40.317 40.800 0.042 0.000 0.909 64 D HN 0.464 nan 8.370 nan 0.000 0.520 65 R N -0.562 119.945 120.500 0.012 0.000 2.323 65 R HA 0.108 4.448 4.340 0.000 0.000 0.198 65 R C -0.318 175.830 176.300 -0.252 0.000 0.988 65 R CA -0.088 55.934 56.100 -0.130 0.000 1.041 65 R CB -0.549 29.632 30.300 -0.199 0.000 0.926 65 R HN 0.054 nan 8.270 nan 0.000 0.476 66 F N 2.002 121.901 119.950 -0.085 0.000 2.415 66 F HA 0.307 4.835 4.527 0.000 0.000 0.348 66 F C 0.338 176.082 175.800 -0.094 0.000 1.119 66 F CA -0.256 57.667 58.000 -0.128 0.000 1.069 66 F CB 1.787 40.718 39.000 -0.113 0.000 1.124 66 F HN 0.064 nan 8.300 nan 0.000 0.472 67 S N 1.737 117.440 115.700 0.005 0.000 2.579 67 S HA 0.933 5.403 4.470 0.000 0.000 0.272 67 S C -0.703 173.748 174.600 -0.249 0.000 1.141 67 S CA -0.838 57.331 58.200 -0.051 0.000 0.843 67 S CB 1.730 64.927 63.200 -0.005 0.000 1.122 67 S HN 0.861 nan 8.310 nan 0.000 0.468 68 G N 0.186 108.625 108.800 -0.601 0.000 2.537 68 G HA2 0.807 4.767 3.960 0.000 0.000 0.308 68 G HA3 0.807 4.767 3.960 0.000 0.000 0.308 68 G C -0.751 173.987 174.900 -0.270 0.000 1.237 68 G CA -0.478 44.364 45.100 -0.430 0.000 0.968 68 G HN 1.720 nan 8.290 nan 0.000 0.481 69 S N -1.145 114.564 115.700 0.015 0.000 2.615 69 S HA 0.858 5.328 4.470 0.000 0.000 0.269 69 S C -0.824 173.925 174.600 0.247 0.000 1.161 69 S CA -0.712 57.567 58.200 0.132 0.000 0.817 69 S CB 1.759 65.038 63.200 0.132 0.000 1.131 69 S HN 0.986 nan 8.310 nan 0.000 0.467 70 S N 0.419 116.252 115.700 0.222 0.000 2.588 70 S HA 0.870 5.340 4.470 0.000 0.000 0.275 70 S C -1.264 173.455 174.600 0.198 0.000 1.130 70 S CA -0.795 57.498 58.200 0.155 0.000 0.855 70 S CB 1.753 64.998 63.200 0.075 0.000 1.116 70 S HN 1.111 nan 8.310 nan 0.000 0.472 71 S N 0.822 116.603 115.700 0.136 0.000 2.536 71 S HA 0.574 5.044 4.470 0.000 0.000 0.246 71 S C 0.378 175.017 174.600 0.064 0.000 1.077 71 S CA 0.337 58.628 58.200 0.152 0.000 1.091 71 S CB -0.131 63.249 63.200 0.299 0.000 1.148 71 S HN 1.784 nan 8.310 nan 0.000 0.447 72 G N 4.141 112.968 108.800 0.045 0.000 2.591 72 G HA2 -0.230 3.730 3.960 0.000 0.000 0.298 72 G HA3 -0.230 3.730 3.960 0.000 0.000 0.298 72 G C 1.046 175.944 174.900 -0.003 0.000 1.195 72 G CA 0.300 45.413 45.100 0.022 0.000 0.989 72 G HN 1.849 nan 8.290 nan 0.000 0.551 73 A N -0.002 122.806 122.820 -0.020 0.000 2.218 73 A HA 0.382 4.702 4.320 0.000 0.000 0.209 73 A C 0.781 178.309 177.584 -0.094 0.000 1.168 73 A CA 1.376 53.386 52.037 -0.045 0.000 0.804 73 A CB -0.087 18.888 19.000 -0.041 0.000 0.834 73 A HN 0.558 nan 8.150 nan 0.000 0.482 74 D N 0.910 121.230 120.400 -0.134 0.000 2.302 74 D HA 0.362 5.002 4.640 0.000 0.000 0.248 74 D C -0.063 175.971 176.300 -0.443 0.000 1.094 74 D CA 0.223 54.030 54.000 -0.321 0.000 0.897 74 D CB 0.749 41.295 40.800 -0.423 0.000 1.200 74 D HN 0.049 nan 8.370 nan 0.000 0.429 75 R N 2.221 122.444 120.500 -0.463 0.000 2.513 75 R HA 0.371 4.711 4.340 0.000 0.000 0.301 75 R C -0.934 175.283 176.300 -0.139 0.000 0.968 75 R CA -0.711 55.246 56.100 -0.238 0.000 0.872 75 R CB 1.010 31.244 30.300 -0.109 0.000 1.177 75 R HN 0.436 nan 8.270 nan 0.000 0.444 76 Y N 1.547 122.010 120.300 0.271 0.000 2.509 76 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 76 Y C -0.002 175.903 175.900 0.010 0.000 1.038 76 Y CA -1.262 56.950 58.100 0.186 0.000 1.089 76 Y CB 1.801 40.283 38.460 0.037 0.000 1.241 76 Y HN 0.319 nan 8.280 nan 0.000 0.468 77 L N 2.023 123.131 121.223 -0.191 0.000 2.342 77 L HA 0.589 4.929 4.340 0.000 0.000 0.276 77 L C -0.969 175.644 176.870 -0.428 0.000 0.997 77 L CA -0.260 54.191 54.840 -0.649 0.000 0.838 77 L CB 1.244 42.344 42.059 -1.598 0.000 1.224 77 L HN 0.551 nan 8.230 nan 0.000 0.416 78 S N 6.144 121.655 115.700 -0.315 0.000 2.462 78 S HA 0.696 5.166 4.470 0.000 0.000 0.294 78 S C -0.320 174.039 174.600 -0.402 0.000 1.144 78 S CA -0.360 57.655 58.200 -0.308 0.000 1.088 78 S CB 0.876 63.946 63.200 -0.217 0.000 1.009 78 S HN 0.503 nan 8.310 nan 0.000 0.484 79 I N 3.089 123.354 120.570 -0.509 0.000 2.410 79 I HA 0.335 4.505 4.170 0.000 0.000 0.286 79 I C 0.189 176.007 176.117 -0.499 0.000 1.009 79 I CA -0.463 60.417 61.300 -0.700 0.000 1.111 79 I CB 1.777 39.262 38.000 -0.858 0.000 1.262 79 I HN 0.594 nan 8.210 nan 0.000 0.443 80 S N 4.068 119.514 115.700 -0.424 0.000 2.651 80 S HA 0.363 4.833 4.470 0.000 0.000 0.291 80 S C 0.294 174.747 174.600 -0.244 0.000 1.141 80 S CA -0.722 57.313 58.200 -0.275 0.000 1.027 80 S CB 1.511 64.594 63.200 -0.195 0.000 1.043 80 S HN 0.877 nan 8.310 nan 0.000 0.530 81 N N 0.462 119.062 118.700 -0.167 0.000 2.688 81 N HA -0.160 4.580 4.740 0.000 0.000 0.258 81 N C -0.719 174.706 175.510 -0.142 0.000 1.016 81 N CA -0.069 52.908 53.050 -0.123 0.000 0.747 81 N CB -1.079 37.350 38.487 -0.097 0.000 0.895 81 N HN 0.738 nan 8.380 nan 0.000 0.543 82 I N 1.216 121.686 120.570 -0.167 0.000 2.906 82 I HA -0.194 3.976 4.170 0.000 0.000 0.301 82 I C 0.977 177.045 176.117 -0.081 0.000 1.221 82 I CA 0.993 62.193 61.300 -0.166 0.000 1.435 82 I CB 0.294 38.197 38.000 -0.163 0.000 1.345 82 I HN 0.322 nan 8.210 nan 0.000 0.558 83 Q N 8.094 127.857 119.800 -0.062 0.000 2.241 83 Q HA 0.331 4.671 4.340 0.000 0.000 0.262 83 Q C -1.741 174.272 176.000 0.021 0.000 1.014 83 Q CA -1.931 53.866 55.803 -0.011 0.000 0.885 83 Q CB 0.898 29.637 28.738 0.002 0.000 1.311 83 Q HN 0.265 nan 8.270 nan 0.000 0.461 84 P HA -0.180 nan 4.420 nan 0.000 0.218 84 P C 0.876 178.210 177.300 0.057 0.000 1.148 84 P CA 1.351 64.477 63.100 0.043 0.000 0.822 84 P CB 0.304 32.024 31.700 0.034 0.000 0.784 85 E N -0.600 119.637 120.200 0.062 0.000 2.478 85 E HA -0.152 4.199 4.350 0.000 0.000 0.198 85 E C 0.518 177.190 176.600 0.120 0.000 1.046 85 E CA 0.955 57.401 56.400 0.077 0.000 0.870 85 E CB -0.824 28.920 29.700 0.074 0.000 0.818 85 E HN 0.313 nan 8.360 nan 0.000 0.527 86 D N 1.514 121.999 120.400 0.142 0.000 2.355 86 D HA -0.052 4.588 4.640 0.000 0.000 0.218 86 D C 0.297 176.747 176.300 0.249 0.000 1.004 86 D CA 0.226 54.373 54.000 0.245 0.000 0.880 86 D CB -0.030 40.861 40.800 0.152 0.000 0.911 86 D HN 0.410 nan 8.370 nan 0.000 0.528 87 E N 0.859 121.150 120.200 0.151 0.000 2.415 87 E HA 0.285 4.635 4.350 0.000 0.000 0.260 87 E C -0.547 176.105 176.600 0.087 0.000 1.016 87 E CA -0.234 56.248 56.400 0.137 0.000 0.924 87 E CB 0.345 30.102 29.700 0.095 0.000 0.961 87 E HN 0.115 nan 8.360 nan 0.000 0.459 88 A N 4.217 127.082 122.820 0.075 0.000 2.415 88 A HA 0.351 4.671 4.320 0.000 0.000 0.294 88 A C -1.437 176.069 177.584 -0.129 0.000 1.019 88 A CA -0.856 51.120 52.037 -0.101 0.000 0.603 88 A CB 0.512 19.336 19.000 -0.294 0.000 1.382 88 A HN 0.552 nan 8.150 nan 0.000 0.483 89 I N 0.792 121.246 120.570 -0.194 0.000 2.331 89 I HA 0.417 4.587 4.170 0.000 0.000 0.292 89 I C -1.256 174.734 176.117 -0.213 0.000 0.998 89 I CA -0.295 60.963 61.300 -0.071 0.000 1.267 89 I CB 1.001 38.994 38.000 -0.012 0.000 1.386 89 I HN 0.551 nan 8.210 nan 0.000 0.476 90 Y N 6.614 127.022 120.300 0.181 0.000 2.331 90 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 90 Y C -0.019 176.120 175.900 0.397 0.000 0.976 90 Y CA -0.528 57.734 58.100 0.270 0.000 1.137 90 Y CB 1.287 39.857 38.460 0.183 0.000 1.172 90 Y HN 0.335 nan 8.280 nan 0.000 0.478 91 I N 3.932 124.833 120.570 0.552 0.000 2.465 91 I HA 0.432 4.602 4.170 0.000 0.000 0.291 91 I C -0.495 175.935 176.117 0.522 0.000 1.014 91 I CA -0.858 60.727 61.300 0.475 0.000 1.093 91 I CB 1.258 39.449 38.000 0.318 0.000 1.267 91 I HN 0.601 nan 8.210 nan 0.000 0.431 92 c N 2.777 121.489 118.600 0.188 0.000 2.351 92 c HA 1.006 5.576 4.570 0.000 0.000 0.359 92 c C 0.513 174.668 174.090 0.109 0.000 1.193 92 c CA -0.442 55.773 56.329 -0.189 0.000 2.270 92 c CB 0.519 42.505 42.510 -0.873 0.000 2.369 92 c HN 0.964 nan 8.230 nan 0.000 0.553 93 G N -0.419 108.407 108.800 0.043 0.000 2.660 93 G HA2 0.688 4.648 3.960 0.000 0.000 0.294 93 G HA3 0.688 4.648 3.960 0.000 0.000 0.294 93 G C -1.723 172.942 174.900 -0.391 0.000 1.369 93 G CA -0.514 44.509 45.100 -0.129 0.000 0.912 93 G HN 1.666 nan 8.290 nan 0.000 0.479 94 V N 0.220 119.571 119.914 -0.937 0.000 2.777 94 V HA 0.860 4.981 4.120 0.000 0.000 0.306 94 V C 0.108 175.535 176.094 -1.113 0.000 1.112 94 V CA 0.295 62.157 62.300 -0.731 0.000 0.917 94 V CB 1.727 33.319 31.823 -0.385 0.000 1.018 94 V HN 1.393 nan 8.190 nan 0.000 0.426 95 G N 2.935 111.353 108.800 -0.637 0.000 2.489 95 G HA2 0.677 4.637 3.960 0.000 0.000 0.327 95 G HA3 0.677 4.637 3.960 0.000 0.000 0.327 95 G C -1.575 173.215 174.900 -0.183 0.000 1.189 95 G CA -0.319 44.573 45.100 -0.347 0.000 0.962 95 G HN 0.669 nan 8.290 nan 0.000 0.486 96 D N 0.286 120.584 120.400 -0.169 0.000 2.365 96 D HA 0.221 4.862 4.640 0.000 0.000 0.235 96 D C 0.504 176.612 176.300 -0.321 0.000 1.368 96 D CA -0.453 53.449 54.000 -0.163 0.000 1.001 96 D CB 0.897 41.702 40.800 0.007 0.000 1.364 96 D HN 0.368 nan 8.370 nan 0.000 0.577 97 T N 1.318 115.563 114.554 -0.514 0.000 4.320 97 T HA 0.295 4.645 4.350 0.000 0.000 0.221 97 T C 1.121 175.583 174.700 -0.396 0.000 0.896 97 T CA -0.412 61.063 62.100 -1.041 0.000 0.928 97 T CB -1.040 67.277 68.868 -0.918 0.000 1.369 97 T HN 0.315 nan 8.240 nan 0.000 0.836 98 I N 2.164 122.673 120.570 -0.102 0.000 2.505 98 I HA 0.117 4.287 4.170 0.000 0.000 0.287 98 I C 1.845 178.135 176.117 0.289 0.000 1.104 98 I CA -0.442 60.915 61.300 0.096 0.000 1.387 98 I CB 0.774 38.830 38.000 0.094 0.000 1.404 98 I HN 0.395 nan 8.210 nan 0.000 0.528 99 K N 5.923 126.462 120.400 0.232 0.000 2.089 99 K HA -0.262 4.058 4.320 0.000 0.000 0.210 99 K C 1.859 178.539 176.600 0.134 0.000 1.048 99 K CA 2.412 58.828 56.287 0.214 0.000 0.926 99 K CB 0.044 32.617 32.500 0.121 0.000 0.714 99 K HN 0.804 nan 8.250 nan 0.000 0.448 100 E N -0.180 120.084 120.200 0.107 0.000 2.153 100 E HA -0.225 4.126 4.350 0.000 0.000 0.194 100 E C 0.340 176.983 176.600 0.072 0.000 0.988 100 E CA 0.883 57.324 56.400 0.068 0.000 0.811 100 E CB 0.075 29.810 29.700 0.058 0.000 0.746 100 E HN 0.148 nan 8.360 nan 0.000 0.466 101 Q N -0.237 119.643 119.800 0.134 0.000 2.613 101 Q HA 0.222 4.562 4.340 0.000 0.000 0.231 101 Q C -1.847 174.324 176.000 0.286 0.000 0.879 101 Q CA -0.184 55.705 55.803 0.142 0.000 1.083 101 Q CB 0.088 28.878 28.738 0.088 0.000 1.588 101 Q HN 0.219 nan 8.270 nan 0.000 0.500 102 F N 2.253 122.216 119.950 0.021 0.000 2.496 102 F HA 0.564 5.091 4.527 0.000 0.000 0.344 102 F C 0.285 176.105 175.800 0.033 0.000 1.155 102 F CA -0.346 57.672 58.000 0.029 0.000 1.302 102 F CB 0.924 39.944 39.000 0.033 0.000 1.159 102 F HN 0.318 nan 8.300 nan 0.000 0.595 103 V N 2.563 122.575 119.914 0.164 0.000 2.808 103 V HA 0.321 4.441 4.120 0.000 0.000 0.308 103 V C -1.649 174.476 176.094 0.051 0.000 1.099 103 V CA -0.964 61.387 62.300 0.085 0.000 0.920 103 V CB 2.197 34.026 31.823 0.011 0.000 1.014 103 V HN 0.581 nan 8.190 nan 0.000 0.425 104 Y N 3.224 123.491 120.300 -0.056 0.000 2.362 104 Y HA 0.734 5.284 4.550 0.000 0.000 0.326 104 Y C -1.032 174.762 175.900 -0.177 0.000 1.083 104 Y CA -0.556 57.454 58.100 -0.150 0.000 1.073 104 Y CB 2.009 40.373 38.460 -0.161 0.000 1.211 104 Y HN 0.435 nan 8.280 nan 0.000 0.433 105 V N 6.662 126.288 119.914 -0.480 0.000 2.628 105 V HA 0.499 4.619 4.120 0.000 0.000 0.306 105 V C -0.892 174.994 176.094 -0.346 0.000 1.045 105 V CA -0.794 61.354 62.300 -0.253 0.000 0.905 105 V CB 1.801 33.483 31.823 -0.235 0.000 0.997 105 V HN 0.622 nan 8.190 nan 0.000 0.436 106 F N 1.308 121.272 119.950 0.023 0.000 2.507 106 F HA 0.743 5.270 4.527 0.000 0.000 0.327 106 F C 1.002 176.803 175.800 0.002 0.000 1.068 106 F CA -0.325 57.705 58.000 0.049 0.000 0.965 106 F CB 1.843 40.891 39.000 0.081 0.000 1.192 106 F HN 0.618 nan 8.300 nan 0.000 0.476 107 G N 0.179 109.109 108.800 0.218 0.000 2.621 107 G HA2 0.373 4.333 3.960 0.000 0.000 0.271 107 G HA3 0.373 4.333 3.960 0.000 0.000 0.271 107 G C 0.937 175.923 174.900 0.144 0.000 1.236 107 G CA -0.254 44.918 45.100 0.120 0.000 0.958 107 G HN 0.911 nan 8.290 nan 0.000 0.512 108 G N -1.533 107.332 108.800 0.107 0.000 2.744 108 G HA2 0.470 4.431 3.960 0.000 0.000 0.211 108 G HA3 0.470 4.431 3.960 0.000 0.000 0.211 108 G C 0.975 175.938 174.900 0.106 0.000 1.143 108 G CA 0.952 46.108 45.100 0.093 0.000 0.788 108 G HN 1.961 nan 8.290 nan 0.000 0.534 109 G N -1.604 107.287 108.800 0.152 0.000 2.721 109 G HA2 0.116 4.077 3.960 0.000 0.000 0.686 109 G HA3 0.116 4.077 3.960 0.000 0.000 0.686 109 G C -0.548 174.469 174.900 0.196 0.000 1.236 109 G CA -0.350 44.859 45.100 0.183 0.000 0.786 109 G HN 0.618 nan 8.290 nan 0.000 0.616 110 T N 2.131 116.839 114.554 0.258 0.000 2.847 110 T HA 0.490 4.841 4.350 0.000 0.000 0.291 110 T C 0.221 175.078 174.700 0.261 0.000 0.998 110 T CA -0.598 61.654 62.100 0.252 0.000 0.967 110 T CB 1.516 70.560 68.868 0.294 0.000 0.954 110 T HN 0.710 nan 8.240 nan 0.000 0.441 111 K N 3.451 123.970 120.400 0.199 0.000 2.276 111 K HA 0.480 4.800 4.320 0.000 0.000 0.285 111 K C -0.777 175.965 176.600 0.237 0.000 1.062 111 K CA -0.456 55.942 56.287 0.185 0.000 0.918 111 K CB 0.513 33.085 32.500 0.120 0.000 1.055 111 K HN 0.322 nan 8.250 nan 0.000 0.477 112 V N 4.511 124.601 119.914 0.293 0.000 2.350 112 V HA 0.186 4.306 4.120 0.000 0.000 0.276 112 V C -0.209 176.043 176.094 0.263 0.000 1.028 112 V CA -0.587 61.912 62.300 0.332 0.000 0.860 112 V CB 1.462 33.477 31.823 0.321 0.000 0.990 112 V HN 0.815 nan 8.190 nan 0.000 0.453 113 T N 5.039 119.748 114.554 0.259 0.000 2.795 113 T HA 0.639 4.989 4.350 0.000 0.000 0.282 113 T C 0.006 174.827 174.700 0.202 0.000 0.980 113 T CA -0.262 61.944 62.100 0.176 0.000 1.012 113 T CB 1.739 70.674 68.868 0.112 0.000 0.936 113 T HN 0.342 nan 8.240 nan 0.000 0.457 114 V N 0.000 120.001 119.914 0.145 0.000 2.409 114 V HA 0.000 4.120 4.120 0.000 0.000 0.244 114 V CA 0.000 62.377 62.300 0.129 0.000 1.235 114 V CB 0.000 31.881 31.823 0.097 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556