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_E 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 0.000 176.361 176.300 0.101 0.000 1.140 0 M CA 0.000 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 Q N 1.262 121.096 119.800 0.056 0.000 2.421 1 Q HA 0.423 4.762 4.340 -0.001 0.000 0.255 1 Q C -0.831 175.150 176.000 -0.032 0.000 1.013 1 Q CA -0.545 55.269 55.803 0.018 0.000 0.895 1 Q CB 1.091 29.822 28.738 -0.012 0.000 1.271 1 Q HN 0.577 nan 8.270 nan 0.000 0.460 2 L N 2.744 123.828 121.223 -0.232 0.000 2.313 2 L HA 0.291 4.630 4.340 -0.001 0.000 0.282 2 L C -1.178 175.513 176.870 -0.299 0.000 1.092 2 L CA 0.262 54.758 54.840 -0.573 0.000 0.831 2 L CB 0.720 42.364 42.059 -0.692 0.000 1.159 2 L HN 0.324 nan 8.230 nan 0.000 0.442 3 V N 6.214 125.982 119.914 -0.245 0.000 2.841 3 V HA 0.492 4.612 4.120 -0.001 0.000 0.310 3 V C -0.479 175.530 176.094 -0.142 0.000 1.090 3 V CA -0.710 61.503 62.300 -0.145 0.000 0.930 3 V CB 2.216 33.995 31.823 -0.074 0.000 1.014 3 V HN 0.586 nan 8.190 nan 0.000 0.425 4 L N 2.906 124.063 121.223 -0.110 0.000 2.356 4 L HA 0.674 5.014 4.340 -0.001 0.000 0.277 4 L C -0.377 176.469 176.870 -0.041 0.000 0.996 4 L CA -0.249 54.531 54.840 -0.100 0.000 0.822 4 L CB 2.318 44.300 42.059 -0.128 0.000 1.256 4 L HN 0.610 nan 8.230 nan 0.000 0.413 5 T N 2.347 116.885 114.554 -0.028 0.000 2.792 5 T HA 0.435 4.785 4.350 -0.001 0.000 0.280 5 T C -0.475 174.250 174.700 0.040 0.000 0.990 5 T CA -0.622 61.485 62.100 0.012 0.000 0.960 5 T CB 1.781 70.656 68.868 0.012 0.000 0.939 5 T HN 0.465 nan 8.240 nan 0.000 0.439 6 Q N 1.347 121.194 119.800 0.078 0.000 2.257 6 Q HA 0.578 4.918 4.340 -0.001 0.000 0.262 6 Q C 0.147 176.232 176.000 0.140 0.000 0.997 6 Q CA -0.959 54.925 55.803 0.135 0.000 0.873 6 Q CB 1.680 30.529 28.738 0.184 0.000 1.312 6 Q HN 0.818 nan 8.270 nan 0.000 0.450 7 S N 0.418 116.223 115.700 0.176 0.000 2.576 7 S HA 0.178 4.647 4.470 -0.001 0.000 0.272 7 S C 0.137 174.822 174.600 0.142 0.000 1.352 7 S CA -0.762 57.530 58.200 0.153 0.000 1.021 7 S CB 0.726 64.031 63.200 0.175 0.000 0.887 7 S HN 0.483 nan 8.310 nan 0.000 0.542 8 S N 1.908 117.673 115.700 0.109 0.000 2.568 8 S HA 0.178 4.647 4.470 -0.001 0.000 0.282 8 S C 0.486 175.152 174.600 0.109 0.000 1.338 8 S CA -0.569 57.686 58.200 0.092 0.000 1.045 8 S CB 0.219 63.455 63.200 0.060 0.000 0.873 8 S HN 0.737 nan 8.310 nan 0.000 0.516 9 S N 1.893 117.655 115.700 0.104 0.000 2.560 9 S HA 0.466 4.935 4.470 -0.001 0.000 0.284 9 S C 0.366 175.016 174.600 0.083 0.000 1.327 9 S CA -0.297 57.975 58.200 0.121 0.000 1.055 9 S CB 0.430 63.691 63.200 0.102 0.000 0.868 9 S HN 0.887 nan 8.310 nan 0.000 0.506 10 A N 2.535 125.420 122.820 0.110 0.000 2.552 10 A HA 0.857 5.176 4.320 -0.001 0.000 0.288 10 A C -0.741 176.824 177.584 -0.030 0.000 1.193 10 A CA -0.758 51.257 52.037 -0.035 0.000 0.713 10 A CB 1.436 20.325 19.000 -0.185 0.000 1.305 10 A HN 0.628 nan 8.150 nan 0.000 0.424 11 S N -0.589 114.943 115.700 -0.279 0.000 2.526 11 S HA 0.829 5.298 4.470 -0.001 0.000 0.293 11 S C -1.521 172.833 174.600 -0.410 0.000 1.092 11 S CA -0.169 57.951 58.200 -0.134 0.000 0.980 11 S CB 0.776 63.934 63.200 -0.071 0.000 1.048 11 S HN 0.440 nan 8.310 nan 0.000 0.483 12 F N 0.602 120.549 119.950 -0.005 0.000 2.576 12 F HA 0.533 5.060 4.527 -0.000 0.000 0.313 12 F C 0.611 176.400 175.800 -0.018 0.000 1.078 12 F CA -0.837 57.150 58.000 -0.021 0.000 0.921 12 F CB 1.594 40.570 39.000 -0.040 0.000 1.232 12 F HN 0.362 nan 8.300 nan 0.000 0.459 13 S N 1.728 117.517 115.700 0.147 0.000 2.601 13 S HA 0.359 4.828 4.470 -0.001 0.000 0.271 13 S C -0.458 174.185 174.600 0.072 0.000 1.305 13 S CA -0.563 57.684 58.200 0.079 0.000 1.022 13 S CB 0.846 64.071 63.200 0.040 0.000 0.940 13 S HN 0.477 nan 8.310 nan 0.000 0.525 14 L N 2.802 124.051 121.223 0.044 0.000 2.578 14 L HA 0.287 4.627 4.340 -0.001 0.000 0.279 14 L C 1.410 178.284 176.870 0.008 0.000 1.227 14 L CA 1.962 56.816 54.840 0.023 0.000 0.900 14 L CB -0.602 41.468 42.059 0.017 0.000 1.144 14 L HN 0.996 nan 8.230 nan 0.000 0.496 15 G N 2.411 111.203 108.800 -0.013 0.000 2.253 15 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.251 15 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.251 15 G C 0.536 175.415 174.900 -0.035 0.000 0.998 15 G CA 0.374 45.458 45.100 -0.028 0.000 0.621 15 G HN 1.156 nan 8.290 nan 0.000 0.524 16 A N -0.049 122.764 122.820 -0.011 0.000 2.310 16 A HA 0.744 5.064 4.320 -0.001 0.000 0.260 16 A C 0.745 178.290 177.584 -0.065 0.000 1.112 16 A CA 1.053 53.090 52.037 0.001 0.000 0.804 16 A CB 0.466 19.518 19.000 0.088 0.000 1.081 16 A HN 1.055 nan 8.150 nan 0.000 0.499 17 S N -0.747 114.918 115.700 -0.059 0.000 2.475 17 S HA 0.659 5.129 4.470 -0.001 0.000 0.298 17 S C -0.126 174.367 174.600 -0.178 0.000 1.119 17 S CA 0.034 58.143 58.200 -0.150 0.000 1.085 17 S CB 1.421 64.550 63.200 -0.119 0.000 1.028 17 S HN 1.221 nan 8.310 nan 0.000 0.489 18 A N 2.822 125.392 122.820 -0.417 0.000 2.380 18 A HA 0.833 5.153 4.320 -0.001 0.000 0.315 18 A C -0.663 176.691 177.584 -0.383 0.000 1.101 18 A CA -0.778 50.902 52.037 -0.594 0.000 0.771 18 A CB 1.251 19.372 19.000 -1.465 0.000 1.287 18 A HN 0.686 nan 8.150 nan 0.000 0.436 19 K N 2.411 122.685 120.400 -0.211 0.000 2.637 19 K HA 0.555 4.874 4.320 -0.001 0.000 0.248 19 K C -1.688 174.873 176.600 -0.064 0.000 0.971 19 K CA -0.306 55.878 56.287 -0.172 0.000 0.858 19 K CB 0.848 33.258 32.500 -0.151 0.000 1.170 19 K HN 0.712 nan 8.250 nan 0.000 0.443 20 L N 2.494 123.647 121.223 -0.115 0.000 2.343 20 L HA 0.539 4.878 4.340 -0.001 0.000 0.275 20 L C -0.062 176.961 176.870 0.256 0.000 1.056 20 L CA -0.908 53.944 54.840 0.020 0.000 0.804 20 L CB 1.929 43.889 42.059 -0.165 0.000 1.203 20 L HN 0.577 nan 8.230 nan 0.000 0.440 21 T N 0.611 115.378 114.554 0.354 0.000 2.807 21 T HA 0.324 4.674 4.350 -0.001 0.000 0.279 21 T C -0.940 173.964 174.700 0.341 0.000 0.993 21 T CA -0.373 61.968 62.100 0.401 0.000 0.970 21 T CB 1.558 70.632 68.868 0.344 0.000 0.950 21 T HN 0.650 nan 8.240 nan 0.000 0.441 22 c N 3.896 122.632 118.600 0.227 0.000 2.346 22 c HA 0.697 5.266 4.570 -0.001 0.000 0.326 22 c C -0.001 174.046 174.090 -0.071 0.000 1.224 22 c CA -0.255 56.089 56.329 0.024 0.000 1.408 22 c CB -0.458 41.884 42.510 -0.281 0.000 2.089 22 c HN 0.926 nan 8.230 nan 0.000 0.456 23 T N 7.160 121.683 114.554 -0.052 0.000 2.771 23 T HA 0.462 4.811 4.350 -0.001 0.000 0.281 23 T C -0.189 174.460 174.700 -0.085 0.000 0.982 23 T CA -0.137 61.922 62.100 -0.069 0.000 0.978 23 T CB 0.911 69.764 68.868 -0.026 0.000 0.930 23 T HN 0.607 nan 8.240 nan 0.000 0.447 24 L N 2.839 124.003 121.223 -0.100 0.000 2.395 24 L HA 0.356 4.696 4.340 -0.001 0.000 0.269 24 L C 0.973 177.799 176.870 -0.073 0.000 1.133 24 L CA -0.662 54.112 54.840 -0.110 0.000 0.812 24 L CB 0.903 42.894 42.059 -0.115 0.000 1.125 24 L HN 0.716 nan 8.230 nan 0.000 0.452 25 S N 0.064 115.728 115.700 -0.060 0.000 2.549 25 S HA -0.020 4.450 4.470 -0.001 0.000 0.286 25 S C 1.292 175.889 174.600 -0.006 0.000 1.314 25 S CA -0.214 57.987 58.200 0.001 0.000 1.062 25 S CB 1.077 64.319 63.200 0.070 0.000 0.865 25 S HN 0.797 nan 8.310 nan 0.000 0.498 26 S N 1.946 117.624 115.700 -0.037 0.000 2.389 26 S HA -0.374 4.096 4.470 -0.001 0.000 0.231 26 S C 1.742 176.260 174.600 -0.137 0.000 1.052 26 S CA 1.603 59.762 58.200 -0.068 0.000 1.053 26 S CB -0.885 62.283 63.200 -0.054 0.000 0.886 26 S HN 0.853 nan 8.310 nan 0.000 0.456 27 Q N 0.811 120.469 119.800 -0.236 0.000 2.364 27 Q HA -0.157 4.183 4.340 -0.001 0.000 0.209 27 Q C 0.400 175.993 176.000 -0.679 0.000 0.977 27 Q CA 1.452 56.977 55.803 -0.464 0.000 0.885 27 Q CB -0.096 28.271 28.738 -0.618 0.000 0.941 27 Q HN 0.946 nan 8.270 nan 0.000 0.464 28 H N -1.660 117.240 119.070 -0.283 0.000 2.475 28 H HA 0.172 4.727 4.556 -0.001 0.000 0.276 28 H C 1.382 176.535 175.328 -0.291 0.000 1.126 28 H CA 0.409 56.125 56.048 -0.553 0.000 1.023 28 H CB 0.634 29.719 29.762 -1.128 0.000 1.669 28 H HN 0.224 nan 8.280 nan 0.000 0.573 29 S N -0.167 115.495 115.700 -0.064 0.000 2.465 29 S HA -0.198 4.271 4.470 -0.001 0.000 0.241 29 S C 1.871 176.501 174.600 0.050 0.000 1.000 29 S CA 1.457 59.648 58.200 -0.015 0.000 0.964 29 S CB -0.538 62.647 63.200 -0.024 0.000 0.763 29 S HN 0.589 nan 8.310 nan 0.000 0.512 30 T N -2.777 111.859 114.554 0.137 0.000 3.086 30 T HA 0.278 4.628 4.350 -0.001 0.000 0.250 30 T C 0.110 174.940 174.700 0.218 0.000 1.074 30 T CA -0.644 61.545 62.100 0.149 0.000 0.988 30 T CB -0.536 68.402 68.868 0.117 0.000 0.988 30 T HN 0.261 nan 8.240 nan 0.000 0.530 31 Y N 2.539 122.825 120.300 -0.024 0.000 2.480 31 Y HA 0.383 4.934 4.550 0.002 0.000 0.338 31 Y C 1.164 177.026 175.900 -0.063 0.000 1.220 31 Y CA -0.845 57.228 58.100 -0.045 0.000 1.430 31 Y CB 0.296 38.719 38.460 -0.061 0.000 1.311 31 Y HN 0.026 nan 8.280 nan 0.000 0.575 32 T N 5.317 119.883 114.554 0.020 0.000 2.806 32 T HA 0.549 4.899 4.350 -0.001 0.000 0.290 32 T C -0.036 174.649 174.700 -0.026 0.000 0.966 32 T CA -0.472 61.624 62.100 -0.007 0.000 1.060 32 T CB -0.068 68.782 68.868 -0.030 0.000 0.927 32 T HN 0.511 nan 8.240 nan 0.000 0.485 33 I N -0.100 120.437 120.570 -0.055 0.000 3.133 33 I HA 0.914 5.084 4.170 -0.001 0.000 0.311 33 I C -0.722 175.333 176.117 -0.103 0.000 1.072 33 I CA -1.274 59.947 61.300 -0.132 0.000 1.015 33 I CB 1.924 39.762 38.000 -0.269 0.000 1.233 33 I HN 0.266 nan 8.210 nan 0.000 0.473 34 E N 1.362 121.484 120.200 -0.130 0.000 2.227 34 E HA 0.493 4.843 4.350 -0.001 0.000 0.268 34 E C -2.051 174.367 176.600 -0.304 0.000 0.907 34 E CA -0.098 56.234 56.400 -0.114 0.000 0.786 34 E CB 1.713 31.395 29.700 -0.029 0.000 1.191 34 E HN 0.548 nan 8.360 nan 0.000 0.411 35 W N 1.968 123.098 121.300 -0.282 0.000 2.573 35 W HA 0.490 5.149 4.660 -0.002 0.000 0.326 35 W C -0.836 175.454 176.519 -0.382 0.000 1.049 35 W CA -0.422 56.819 57.345 -0.174 0.000 1.220 35 W CB 1.022 30.434 29.460 -0.081 0.000 1.373 35 W HN 0.471 nan 8.180 nan 0.000 0.507 36 Y N 1.418 122.000 120.300 0.470 0.000 2.485 36 Y HA 0.379 4.929 4.550 -0.001 0.000 0.345 36 Y C -0.104 175.927 175.900 0.218 0.000 0.998 36 Y CA -1.272 57.005 58.100 0.294 0.000 1.059 36 Y CB 2.120 40.746 38.460 0.277 0.000 1.234 36 Y HN 0.260 nan 8.280 nan 0.000 0.461 37 Q N 2.695 122.610 119.800 0.192 0.000 2.340 37 Q HA 0.362 4.701 4.340 -0.001 0.000 0.268 37 Q C -1.650 174.289 176.000 -0.101 0.000 1.031 37 Q CA -0.873 54.857 55.803 -0.123 0.000 0.804 37 Q CB 2.040 30.680 28.738 -0.163 0.000 1.286 37 Q HN 0.821 nan 8.270 nan 0.000 0.448 38 Q N 3.643 123.330 119.800 -0.187 0.000 2.320 38 Q HA 0.282 4.622 4.340 -0.001 0.000 0.268 38 Q C -1.272 174.653 176.000 -0.124 0.000 1.023 38 Q CA -0.333 55.406 55.803 -0.107 0.000 0.744 38 Q CB 1.580 30.276 28.738 -0.071 0.000 1.246 38 Q HN 0.664 nan 8.270 nan 0.000 0.462 39 Q N 3.250 122.999 119.800 -0.084 0.000 2.312 39 Q HA 0.366 4.705 4.340 -0.001 0.000 0.236 39 Q C -2.260 173.719 176.000 -0.035 0.000 0.965 39 Q CA -1.959 53.811 55.803 -0.056 0.000 0.894 39 Q CB 0.558 29.277 28.738 -0.030 0.000 1.225 39 Q HN 0.472 nan 8.270 nan 0.000 0.478 40 P HA -0.111 nan 4.420 nan 0.000 0.260 40 P C -0.526 176.767 177.300 -0.013 0.000 1.172 40 P CA 0.791 63.883 63.100 -0.013 0.000 0.760 40 P CB 0.223 31.922 31.700 -0.002 0.000 0.773 41 L N 0.661 121.874 121.223 -0.016 0.000 3.678 41 L HA -0.291 4.049 4.340 -0.001 0.000 0.425 41 L C 0.245 177.106 176.870 -0.016 0.000 1.240 41 L CA 1.032 55.862 54.840 -0.015 0.000 0.876 41 L CB -1.429 40.624 42.059 -0.009 0.000 1.766 41 L HN 0.560 nan 8.230 nan 0.000 0.917 42 K N -0.784 119.604 120.400 -0.021 0.000 2.512 42 K HA 0.638 4.957 4.320 -0.001 0.000 0.263 42 K C -2.510 174.075 176.600 -0.025 0.000 0.966 42 K CA -1.793 54.483 56.287 -0.018 0.000 0.851 42 K CB 2.207 34.698 32.500 -0.016 0.000 1.395 42 K HN -0.276 nan 8.250 nan 0.000 0.440 43 P HA 0.204 nan 4.420 nan 0.000 0.274 43 P C -2.563 174.728 177.300 -0.015 0.000 1.231 43 P CA -1.211 61.874 63.100 -0.025 0.000 0.790 43 P CB -0.019 31.672 31.700 -0.015 0.000 0.951 44 P HA 0.108 nan 4.420 nan 0.000 0.267 44 P C -0.586 176.770 177.300 0.093 0.000 1.200 44 P CA 0.207 63.314 63.100 0.011 0.000 0.772 44 P CB 0.418 32.079 31.700 -0.064 0.000 0.855 45 K N 2.564 123.061 120.400 0.162 0.000 2.397 45 K HA 0.264 4.584 4.320 -0.001 0.000 0.253 45 K C -1.182 175.613 176.600 0.325 0.000 0.932 45 K CA -0.897 55.504 56.287 0.191 0.000 0.795 45 K CB 0.751 33.293 32.500 0.070 0.000 1.159 45 K HN 0.320 nan 8.250 nan 0.000 0.424 46 Y N 4.406 124.844 120.300 0.231 0.000 2.544 46 Y HA 0.062 4.611 4.550 -0.002 0.000 0.330 46 Y C 0.146 176.044 175.900 -0.003 0.000 1.136 46 Y CA 0.299 58.471 58.100 0.119 0.000 1.417 46 Y CB 0.728 39.258 38.460 0.116 0.000 1.229 46 Y HN 0.405 nan 8.280 nan 0.000 0.532 47 V N 6.252 125.806 119.914 -0.601 0.000 2.627 47 V HA 0.101 4.220 4.120 -0.001 0.000 0.239 47 V C 0.281 175.916 176.094 -0.765 0.000 1.077 47 V CA 1.234 63.206 62.300 -0.546 0.000 1.103 47 V CB -0.276 31.388 31.823 -0.264 0.000 0.802 47 V HN 0.858 nan 8.190 nan 0.000 0.482 48 M N -1.184 117.944 119.600 -0.786 0.000 2.790 48 M HA 0.553 5.033 4.480 -0.001 0.000 0.272 48 M C -1.359 174.892 176.300 -0.083 0.000 1.168 48 M CA -0.556 54.478 55.300 -0.443 0.000 0.829 48 M CB 2.488 35.052 32.600 -0.061 0.000 1.675 48 M HN -0.015 nan 8.290 nan 0.000 0.505 49 E N 1.837 122.133 120.200 0.161 0.000 2.133 49 E HA 0.602 4.951 4.350 -0.001 0.000 0.274 49 E C -2.194 174.516 176.600 0.184 0.000 0.930 49 E CA -0.822 55.707 56.400 0.216 0.000 0.770 49 E CB 1.768 31.615 29.700 0.246 0.000 1.104 49 E HN 0.694 nan 8.360 nan 0.000 0.403 50 L N 4.874 126.184 121.223 0.145 0.000 2.325 50 L HA 0.444 4.784 4.340 -0.001 0.000 0.281 50 L C -0.896 176.029 176.870 0.091 0.000 1.004 50 L CA -0.346 54.588 54.840 0.156 0.000 0.823 50 L CB 1.220 43.389 42.059 0.184 0.000 1.236 50 L HN 0.463 nan 8.230 nan 0.000 0.415 51 K N 3.107 123.567 120.400 0.099 0.000 2.148 51 K HA 0.305 4.625 4.320 -0.001 0.000 0.239 51 K C 0.767 177.402 176.600 0.057 0.000 1.018 51 K CA -0.427 55.896 56.287 0.061 0.000 0.923 51 K CB 1.082 33.614 32.500 0.053 0.000 1.117 51 K HN 0.619 nan 8.250 nan 0.000 0.477 52 K N 0.360 120.785 120.400 0.041 0.000 2.280 52 K HA -0.156 4.164 4.320 -0.001 0.000 0.202 52 K C 0.589 177.216 176.600 0.045 0.000 1.047 52 K CA 1.943 58.252 56.287 0.038 0.000 0.942 52 K CB -0.052 32.470 32.500 0.036 0.000 0.739 52 K HN 0.571 nan 8.250 nan 0.000 0.457 53 D N -0.530 119.901 120.400 0.052 0.000 2.339 53 D HA 0.087 4.726 4.640 -0.001 0.000 0.217 53 D C 1.174 177.523 176.300 0.082 0.000 1.050 53 D CA 0.550 54.585 54.000 0.057 0.000 0.856 53 D CB 0.446 41.273 40.800 0.045 0.000 0.922 53 D HN 0.435 nan 8.370 nan 0.000 0.518 54 G N 0.427 109.289 108.800 0.105 0.000 2.217 54 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.246 54 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.246 54 G C 0.426 175.475 174.900 0.248 0.000 0.990 54 G CA 0.312 45.504 45.100 0.153 0.000 0.627 54 G HN 0.819 nan 8.290 nan 0.000 0.522 55 S N 1.874 117.678 115.700 0.173 0.000 2.562 55 S HA 0.584 5.053 4.470 -0.001 0.000 0.281 55 S C 0.093 174.823 174.600 0.216 0.000 1.333 55 S CA 0.541 58.824 58.200 0.138 0.000 1.052 55 S CB 0.840 64.069 63.200 0.049 0.000 0.884 55 S HN 1.440 nan 8.310 nan 0.000 0.506 56 H N -0.794 118.307 119.070 0.052 0.000 3.046 56 H HA 0.669 5.226 4.556 0.001 0.000 0.361 56 H C -1.480 173.879 175.328 0.052 0.000 1.235 56 H CA -0.835 55.250 56.048 0.061 0.000 1.146 56 H CB 1.033 30.839 29.762 0.073 0.000 1.859 56 H HN 0.790 nan 8.280 nan 0.000 0.548 57 S N 1.005 116.778 115.700 0.122 0.000 2.532 57 S HA 0.486 4.956 4.470 -0.001 0.000 0.299 57 S C -0.148 174.517 174.600 0.109 0.000 1.105 57 S CA -0.380 57.863 58.200 0.073 0.000 1.018 57 S CB 1.689 64.942 63.200 0.087 0.000 1.021 57 S HN 0.938 nan 8.310 nan 0.000 0.483 58 T N 0.885 115.479 114.554 0.065 0.000 2.934 58 T HA 0.753 5.102 4.350 -0.001 0.000 0.283 58 T C 0.786 175.490 174.700 0.006 0.000 1.005 58 T CA -0.431 61.657 62.100 -0.020 0.000 1.041 58 T CB 0.884 69.749 68.868 -0.004 0.000 1.042 58 T HN 0.991 nan 8.240 nan 0.000 0.505 59 G N 0.653 109.384 108.800 -0.115 0.000 2.599 59 G HA2 0.411 4.370 3.960 -0.001 0.000 0.264 59 G HA3 0.411 4.370 3.960 -0.001 0.000 0.264 59 G C -0.605 174.328 174.900 0.055 0.000 1.200 59 G CA -0.769 44.395 45.100 0.107 0.000 0.896 59 G HN 0.791 nan 8.290 nan 0.000 0.536 60 D N -0.411 120.045 120.400 0.092 0.000 2.425 60 D HA 0.377 5.016 4.640 -0.001 0.000 0.247 60 D C 1.290 177.604 176.300 0.023 0.000 1.147 60 D CA 1.484 55.515 54.000 0.051 0.000 0.879 60 D CB 1.023 41.857 40.800 0.057 0.000 1.179 60 D HN 0.889 nan 8.370 nan 0.000 0.456 61 G N 1.697 110.502 108.800 0.009 0.000 2.141 61 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.242 61 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.242 61 G C 0.075 174.955 174.900 -0.034 0.000 0.982 61 G CA -0.463 44.635 45.100 -0.003 0.000 0.662 61 G HN 0.440 nan 8.290 nan 0.000 0.527 62 I N 1.505 122.044 120.570 -0.052 0.000 2.312 62 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 62 I C -1.513 174.611 176.117 0.011 0.000 1.008 62 I CA -2.854 58.380 61.300 -0.110 0.000 1.226 62 I CB 0.551 38.439 38.000 -0.187 0.000 1.371 62 I HN -0.131 nan 8.210 nan 0.000 0.468 63 P HA 0.025 nan 4.420 nan 0.000 0.269 63 P C 0.450 177.865 177.300 0.191 0.000 1.217 63 P CA -0.033 63.171 63.100 0.174 0.000 0.783 63 P CB 0.576 32.430 31.700 0.258 0.000 0.898 64 D N 0.689 121.156 120.400 0.111 0.000 2.363 64 D HA -0.102 4.538 4.640 -0.001 0.000 0.226 64 D C 1.104 177.439 176.300 0.059 0.000 1.020 64 D CA 0.822 54.873 54.000 0.084 0.000 0.892 64 D CB -0.324 40.503 40.800 0.046 0.000 0.900 64 D HN 0.273 nan 8.370 nan 0.000 0.531 65 R N -0.781 119.740 120.500 0.036 0.000 2.189 65 R HA 0.087 4.427 4.340 -0.001 0.000 0.218 65 R C 0.057 176.220 176.300 -0.228 0.000 1.074 65 R CA 0.264 56.293 56.100 -0.119 0.000 0.991 65 R CB -0.213 29.963 30.300 -0.206 0.000 0.883 65 R HN 0.165 nan 8.270 nan 0.000 0.457 66 F N 1.226 121.120 119.950 -0.093 0.000 2.424 66 F HA 0.137 4.664 4.527 -0.001 0.000 0.356 66 F C 0.695 176.428 175.800 -0.111 0.000 1.110 66 F CA -0.205 57.710 58.000 -0.141 0.000 1.161 66 F CB 1.226 40.147 39.000 -0.130 0.000 1.115 66 F HN -0.083 nan 8.300 nan 0.000 0.507 67 S N 1.820 117.490 115.700 -0.050 0.000 2.618 67 S HA 0.961 5.431 4.470 -0.001 0.000 0.277 67 S C -0.610 173.766 174.600 -0.373 0.000 1.138 67 S CA -0.782 57.340 58.200 -0.130 0.000 0.844 67 S CB 1.842 65.020 63.200 -0.037 0.000 1.127 67 S HN 0.837 nan 8.310 nan 0.000 0.474 68 G N -0.040 108.268 108.800 -0.819 0.000 2.605 68 G HA2 0.795 4.755 3.960 -0.001 0.000 0.296 68 G HA3 0.795 4.755 3.960 -0.001 0.000 0.296 68 G C -0.882 173.868 174.900 -0.251 0.000 1.304 68 G CA -0.441 44.360 45.100 -0.499 0.000 0.941 68 G HN 1.733 nan 8.290 nan 0.000 0.475 69 S N -1.183 114.536 115.700 0.032 0.000 2.611 69 S HA 0.854 5.324 4.470 -0.001 0.000 0.268 69 S C -0.828 173.902 174.600 0.217 0.000 1.156 69 S CA -0.694 57.598 58.200 0.153 0.000 0.817 69 S CB 1.708 65.010 63.200 0.170 0.000 1.122 69 S HN 0.971 nan 8.310 nan 0.000 0.466 70 S N 0.430 116.238 115.700 0.180 0.000 2.627 70 S HA 0.884 5.354 4.470 -0.001 0.000 0.283 70 S C -1.194 173.482 174.600 0.126 0.000 1.127 70 S CA -0.785 57.457 58.200 0.071 0.000 0.863 70 S CB 1.761 64.981 63.200 0.032 0.000 1.121 70 S HN 1.123 nan 8.310 nan 0.000 0.479 71 S N 0.677 116.399 115.700 0.036 0.000 2.536 71 S HA 0.555 5.025 4.470 -0.001 0.000 0.246 71 S C 0.327 174.939 174.600 0.019 0.000 1.077 71 S CA 0.301 58.558 58.200 0.095 0.000 1.091 71 S CB -0.232 63.117 63.200 0.248 0.000 1.148 71 S HN 1.711 nan 8.310 nan 0.000 0.447 72 G N 4.056 112.867 108.800 0.019 0.000 2.591 72 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.298 72 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.298 72 G C 1.056 175.942 174.900 -0.023 0.000 1.195 72 G CA 0.277 45.379 45.100 0.003 0.000 0.989 72 G HN 1.857 nan 8.290 nan 0.000 0.551 73 A N -0.009 122.789 122.820 -0.035 0.000 2.238 73 A HA 0.379 4.699 4.320 -0.001 0.000 0.208 73 A C 0.746 178.267 177.584 -0.105 0.000 1.177 73 A CA 1.435 53.438 52.037 -0.056 0.000 0.804 73 A CB -0.108 18.864 19.000 -0.048 0.000 0.823 73 A HN 0.545 nan 8.150 nan 0.000 0.482 74 D N 0.950 121.258 120.400 -0.152 0.000 2.256 74 D HA 0.362 5.001 4.640 -0.001 0.000 0.250 74 D C -0.036 175.976 176.300 -0.479 0.000 1.093 74 D CA 0.180 53.985 54.000 -0.324 0.000 0.882 74 D CB 0.748 41.307 40.800 -0.401 0.000 1.185 74 D HN 0.053 nan 8.370 nan 0.000 0.437 75 R N 2.463 122.700 120.500 -0.439 0.000 2.480 75 R HA 0.366 4.705 4.340 -0.001 0.000 0.306 75 R C -0.866 175.370 176.300 -0.106 0.000 0.958 75 R CA -0.688 55.266 56.100 -0.243 0.000 0.861 75 R CB 0.995 31.232 30.300 -0.105 0.000 1.171 75 R HN 0.452 nan 8.270 nan 0.000 0.445 76 Y N 1.803 122.257 120.300 0.258 0.000 2.409 76 Y HA 0.490 5.039 4.550 -0.001 0.000 0.339 76 Y C 0.087 176.004 175.900 0.028 0.000 1.033 76 Y CA -1.278 56.931 58.100 0.180 0.000 1.094 76 Y CB 1.910 40.394 38.460 0.039 0.000 1.210 76 Y HN 0.322 nan 8.280 nan 0.000 0.456 77 L N 2.366 123.499 121.223 -0.151 0.000 2.319 77 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 77 L C -0.876 175.723 176.870 -0.450 0.000 1.005 77 L CA -0.149 54.299 54.840 -0.654 0.000 0.828 77 L CB 1.245 42.311 42.059 -1.656 0.000 1.227 77 L HN 0.537 nan 8.230 nan 0.000 0.415 78 S N 6.078 121.566 115.700 -0.353 0.000 2.451 78 S HA 0.704 5.173 4.470 -0.001 0.000 0.301 78 S C -0.409 173.926 174.600 -0.441 0.000 1.116 78 S CA -0.381 57.614 58.200 -0.342 0.000 1.093 78 S CB 1.075 64.133 63.200 -0.236 0.000 1.017 78 S HN 0.516 nan 8.310 nan 0.000 0.482 79 I N 3.038 123.280 120.570 -0.546 0.000 2.411 79 I HA 0.292 4.461 4.170 -0.001 0.000 0.284 79 I C 0.131 175.936 176.117 -0.520 0.000 1.012 79 I CA -0.454 60.405 61.300 -0.736 0.000 1.119 79 I CB 1.689 39.125 38.000 -0.940 0.000 1.261 79 I HN 0.598 nan 8.210 nan 0.000 0.448 80 S N 4.226 119.676 115.700 -0.417 0.000 2.578 80 S HA 0.354 4.824 4.470 -0.001 0.000 0.283 80 S C 0.260 174.715 174.600 -0.242 0.000 1.195 80 S CA -0.612 57.425 58.200 -0.271 0.000 1.050 80 S CB 1.348 64.435 63.200 -0.188 0.000 1.012 80 S HN 0.871 nan 8.310 nan 0.000 0.511 81 N N 0.995 119.592 118.700 -0.171 0.000 2.641 81 N HA -0.142 4.597 4.740 -0.001 0.000 0.267 81 N C -0.500 174.922 175.510 -0.147 0.000 1.087 81 N CA -0.217 52.758 53.050 -0.126 0.000 0.731 81 N CB -0.876 37.554 38.487 -0.095 0.000 0.886 81 N HN 0.673 nan 8.380 nan 0.000 0.547 82 I N 1.327 121.800 120.570 -0.163 0.000 2.919 82 I HA -0.138 4.031 4.170 -0.001 0.000 0.303 82 I C 0.858 176.927 176.117 -0.079 0.000 1.221 82 I CA 1.331 62.534 61.300 -0.161 0.000 1.444 82 I CB 0.591 38.507 38.000 -0.139 0.000 1.331 82 I HN 0.477 nan 8.210 nan 0.000 0.572 83 Q N 7.484 127.250 119.800 -0.056 0.000 2.399 83 Q HA 0.373 4.712 4.340 -0.001 0.000 0.276 83 Q C -1.818 174.195 176.000 0.023 0.000 1.098 83 Q CA -1.828 53.971 55.803 -0.006 0.000 0.827 83 Q CB 1.213 29.958 28.738 0.010 0.000 1.386 83 Q HN 0.232 nan 8.270 nan 0.000 0.443 84 P HA -0.211 nan 4.420 nan 0.000 0.216 84 P C 0.921 178.256 177.300 0.058 0.000 1.153 84 P CA 1.530 64.655 63.100 0.043 0.000 0.858 84 P CB 0.331 32.052 31.700 0.034 0.000 0.789 85 E N -0.611 119.627 120.200 0.062 0.000 2.409 85 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 85 E C 0.664 177.334 176.600 0.117 0.000 1.024 85 E CA 1.053 57.498 56.400 0.075 0.000 0.861 85 E CB -0.940 28.802 29.700 0.071 0.000 0.788 85 E HN 0.308 nan 8.360 nan 0.000 0.521 86 D N 1.508 121.994 120.400 0.143 0.000 2.347 86 D HA -0.062 4.578 4.640 -0.001 0.000 0.215 86 D C 0.310 176.759 176.300 0.248 0.000 0.976 86 D CA 0.305 54.451 54.000 0.244 0.000 0.884 86 D CB -0.128 40.763 40.800 0.151 0.000 0.915 86 D HN 0.410 nan 8.370 nan 0.000 0.526 87 E N 0.646 120.936 120.200 0.151 0.000 2.498 87 E HA 0.253 4.603 4.350 -0.001 0.000 0.252 87 E C -0.562 176.092 176.600 0.090 0.000 1.025 87 E CA -0.220 56.263 56.400 0.139 0.000 0.938 87 E CB 0.288 30.044 29.700 0.094 0.000 0.947 87 E HN 0.120 nan 8.360 nan 0.000 0.478 88 A N 4.320 127.188 122.820 0.081 0.000 2.483 88 A HA 0.419 4.738 4.320 -0.001 0.000 0.294 88 A C -1.424 176.078 177.584 -0.136 0.000 1.077 88 A CA -0.839 51.125 52.037 -0.121 0.000 0.633 88 A CB 0.712 19.486 19.000 -0.376 0.000 1.318 88 A HN 0.545 nan 8.150 nan 0.000 0.455 89 I N 0.882 121.326 120.570 -0.209 0.000 2.336 89 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 89 I C -1.338 174.658 176.117 -0.202 0.000 0.991 89 I CA -0.295 60.965 61.300 -0.067 0.000 1.227 89 I CB 1.074 39.068 38.000 -0.010 0.000 1.366 89 I HN 0.563 nan 8.210 nan 0.000 0.466 90 Y N 6.710 127.127 120.300 0.195 0.000 2.331 90 Y HA 0.550 5.099 4.550 -0.001 0.000 0.338 90 Y C -0.234 175.915 175.900 0.414 0.000 0.992 90 Y CA -0.649 57.626 58.100 0.291 0.000 1.121 90 Y CB 1.280 39.867 38.460 0.211 0.000 1.184 90 Y HN 0.334 nan 8.280 nan 0.000 0.469 91 I N 3.520 124.426 120.570 0.561 0.000 2.509 91 I HA 0.467 4.636 4.170 -0.001 0.000 0.293 91 I C -0.466 175.949 176.117 0.497 0.000 1.020 91 I CA -0.746 60.840 61.300 0.478 0.000 1.088 91 I CB 1.287 39.499 38.000 0.354 0.000 1.267 91 I HN 0.610 nan 8.210 nan 0.000 0.430 92 c N 2.370 121.065 118.600 0.159 0.000 2.358 92 c HA 1.025 5.594 4.570 -0.001 0.000 0.354 92 c C 0.422 174.558 174.090 0.077 0.000 1.183 92 c CA -0.516 55.690 56.329 -0.205 0.000 2.150 92 c CB 0.556 42.547 42.510 -0.865 0.000 2.361 92 c HN 1.017 nan 8.230 nan 0.000 0.535 93 G N -0.391 108.411 108.800 0.004 0.000 2.660 93 G HA2 0.688 4.647 3.960 -0.001 0.000 0.294 93 G HA3 0.688 4.647 3.960 -0.001 0.000 0.294 93 G C -1.745 172.911 174.900 -0.408 0.000 1.369 93 G CA -0.500 44.503 45.100 -0.162 0.000 0.912 93 G HN 1.652 nan 8.290 nan 0.000 0.479 94 V N 0.182 119.538 119.914 -0.929 0.000 2.777 94 V HA 0.893 5.013 4.120 -0.001 0.000 0.306 94 V C 0.106 175.552 176.094 -1.079 0.000 1.112 94 V CA 0.276 62.147 62.300 -0.715 0.000 0.917 94 V CB 1.809 33.406 31.823 -0.377 0.000 1.018 94 V HN 1.392 nan 8.190 nan 0.000 0.426 95 G N 2.810 111.262 108.800 -0.580 0.000 2.454 95 G HA2 0.665 4.625 3.960 -0.001 0.000 0.329 95 G HA3 0.665 4.625 3.960 -0.001 0.000 0.329 95 G C -1.609 173.193 174.900 -0.164 0.000 1.177 95 G CA -0.325 44.585 45.100 -0.317 0.000 0.951 95 G HN 0.665 nan 8.290 nan 0.000 0.485 96 D N 0.445 120.758 120.400 -0.144 0.000 2.323 96 D HA 0.225 4.865 4.640 -0.001 0.000 0.242 96 D C 0.594 176.741 176.300 -0.255 0.000 1.347 96 D CA -0.454 53.469 54.000 -0.128 0.000 0.988 96 D CB 0.869 41.688 40.800 0.031 0.000 1.314 96 D HN 0.361 nan 8.370 nan 0.000 0.564 97 T N 1.213 115.503 114.554 -0.440 0.000 4.029 97 T HA 0.284 4.634 4.350 -0.001 0.000 0.226 97 T C 1.181 175.674 174.700 -0.346 0.000 0.838 97 T CA -0.429 61.125 62.100 -0.910 0.000 0.907 97 T CB -1.038 67.275 68.868 -0.925 0.000 1.296 97 T HN 0.320 nan 8.240 nan 0.000 0.711 98 I N 2.087 122.619 120.570 -0.064 0.000 2.662 98 I HA 0.059 4.228 4.170 -0.001 0.000 0.285 98 I C 1.905 178.189 176.117 0.278 0.000 1.161 98 I CA -0.297 61.063 61.300 0.100 0.000 1.415 98 I CB 0.690 38.752 38.000 0.103 0.000 1.385 98 I HN 0.397 nan 8.210 nan 0.000 0.552 99 K N 4.805 125.334 120.400 0.215 0.000 2.089 99 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 99 K C 1.498 178.183 176.600 0.141 0.000 1.048 99 K CA 1.962 58.377 56.287 0.214 0.000 0.926 99 K CB 0.180 32.751 32.500 0.118 0.000 0.714 99 K HN 0.570 nan 8.250 nan 0.000 0.448 100 E N -0.002 120.264 120.200 0.110 0.000 2.110 100 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 100 E C 0.155 176.798 176.600 0.072 0.000 0.988 100 E CA 1.003 57.444 56.400 0.069 0.000 0.804 100 E CB 0.092 29.827 29.700 0.058 0.000 0.745 100 E HN 0.210 nan 8.360 nan 0.000 0.458 101 Q N -0.777 119.106 119.800 0.139 0.000 2.380 101 Q HA 0.230 4.569 4.340 -0.001 0.000 0.245 101 Q C -1.582 174.598 176.000 0.301 0.000 0.893 101 Q CA -0.006 55.885 55.803 0.147 0.000 0.922 101 Q CB 0.087 28.879 28.738 0.091 0.000 1.432 101 Q HN 0.055 nan 8.270 nan 0.000 0.434 102 F N 2.282 122.247 119.950 0.025 0.000 2.496 102 F HA 0.532 5.058 4.527 -0.001 0.000 0.344 102 F C 0.231 176.055 175.800 0.039 0.000 1.155 102 F CA -0.396 57.624 58.000 0.034 0.000 1.302 102 F CB 0.927 39.950 39.000 0.037 0.000 1.159 102 F HN 0.282 nan 8.300 nan 0.000 0.595 103 V N 2.856 122.875 119.914 0.176 0.000 2.808 103 V HA 0.320 4.439 4.120 -0.001 0.000 0.308 103 V C -1.644 174.489 176.094 0.065 0.000 1.099 103 V CA -0.941 61.418 62.300 0.098 0.000 0.920 103 V CB 2.253 34.092 31.823 0.027 0.000 1.014 103 V HN 0.582 nan 8.190 nan 0.000 0.425 104 Y N 3.376 123.651 120.300 -0.042 0.000 2.396 104 Y HA 0.750 5.298 4.550 -0.002 0.000 0.332 104 Y C -1.024 174.781 175.900 -0.158 0.000 1.034 104 Y CA -0.574 57.447 58.100 -0.132 0.000 1.057 104 Y CB 2.056 40.431 38.460 -0.141 0.000 1.220 104 Y HN 0.421 nan 8.280 nan 0.000 0.440 105 V N 6.642 126.257 119.914 -0.499 0.000 2.604 105 V HA 0.488 4.607 4.120 -0.001 0.000 0.305 105 V C -0.915 174.970 176.094 -0.347 0.000 1.043 105 V CA -0.845 61.301 62.300 -0.257 0.000 0.888 105 V CB 1.756 33.437 31.823 -0.237 0.000 0.995 105 V HN 0.617 nan 8.190 nan 0.000 0.429 106 F N 1.411 121.380 119.950 0.032 0.000 2.507 106 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 106 F C 1.038 176.843 175.800 0.008 0.000 1.068 106 F CA -0.255 57.782 58.000 0.062 0.000 0.965 106 F CB 1.798 40.857 39.000 0.099 0.000 1.192 106 F HN 0.622 nan 8.300 nan 0.000 0.476 107 G N 0.194 109.123 108.800 0.216 0.000 2.621 107 G HA2 0.379 4.338 3.960 -0.001 0.000 0.271 107 G HA3 0.379 4.338 3.960 -0.001 0.000 0.271 107 G C 0.931 175.921 174.900 0.150 0.000 1.236 107 G CA -0.263 44.908 45.100 0.119 0.000 0.958 107 G HN 0.902 nan 8.290 nan 0.000 0.512 108 G N -1.583 107.284 108.800 0.112 0.000 2.813 108 G HA2 0.472 4.431 3.960 -0.001 0.000 0.209 108 G HA3 0.472 4.431 3.960 -0.001 0.000 0.209 108 G C 0.973 175.940 174.900 0.112 0.000 1.150 108 G CA 0.943 46.102 45.100 0.098 0.000 0.785 108 G HN 1.959 nan 8.290 nan 0.000 0.535 109 G N -1.443 107.453 108.800 0.159 0.000 2.721 109 G HA2 0.087 4.046 3.960 -0.001 0.000 0.686 109 G HA3 0.087 4.046 3.960 -0.001 0.000 0.686 109 G C -0.513 174.508 174.900 0.202 0.000 1.236 109 G CA -0.333 44.883 45.100 0.194 0.000 0.786 109 G HN 0.601 nan 8.290 nan 0.000 0.616 110 T N 2.333 117.048 114.554 0.269 0.000 2.815 110 T HA 0.479 4.829 4.350 -0.001 0.000 0.289 110 T C 0.324 175.184 174.700 0.266 0.000 1.000 110 T CA -0.591 61.664 62.100 0.258 0.000 0.958 110 T CB 1.503 70.553 68.868 0.302 0.000 0.944 110 T HN 0.702 nan 8.240 nan 0.000 0.442 111 K N 3.524 124.042 120.400 0.197 0.000 2.316 111 K HA 0.424 4.743 4.320 -0.001 0.000 0.289 111 K C -0.746 175.991 176.600 0.228 0.000 1.070 111 K CA -0.396 55.998 56.287 0.179 0.000 0.928 111 K CB 0.405 32.975 32.500 0.116 0.000 1.039 111 K HN 0.324 nan 8.250 nan 0.000 0.480 112 V N 4.591 124.679 119.914 0.290 0.000 2.350 112 V HA 0.172 4.292 4.120 -0.001 0.000 0.276 112 V C -0.144 176.107 176.094 0.261 0.000 1.028 112 V CA -0.574 61.928 62.300 0.336 0.000 0.860 112 V CB 1.489 33.539 31.823 0.379 0.000 0.990 112 V HN 0.806 nan 8.190 nan 0.000 0.453 113 T N 5.025 119.726 114.554 0.246 0.000 2.829 113 T HA 0.636 4.986 4.350 -0.001 0.000 0.282 113 T C 0.009 174.830 174.700 0.201 0.000 0.990 113 T CA -0.258 61.945 62.100 0.171 0.000 1.028 113 T CB 1.754 70.686 68.868 0.106 0.000 0.951 113 T HN 0.344 nan 8.240 nan 0.000 0.460 114 V N 0.000 120.001 119.914 0.145 0.000 2.409 114 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 114 V CA 0.000 62.378 62.300 0.131 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