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_A 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 0.000 176.358 176.300 0.096 0.000 1.140 0 M CA 0.000 55.317 55.300 0.028 0.000 0.988 0 M CB 0.000 32.603 32.600 0.006 0.000 1.302 1 Q N 1.980 121.815 119.800 0.059 0.000 2.394 1 Q HA 0.509 4.827 4.340 -0.036 0.000 0.248 1 Q C -0.770 175.230 176.000 0.001 0.000 0.992 1 Q CA -0.799 55.023 55.803 0.032 0.000 0.888 1 Q CB 1.153 29.887 28.738 -0.006 0.000 1.257 1 Q HN 0.733 nan 8.270 nan 0.000 0.462 2 L N 3.034 124.134 121.223 -0.205 0.000 2.433 2 L HA 0.277 4.596 4.340 -0.036 0.000 0.275 2 L C -1.296 175.411 176.870 -0.271 0.000 1.128 2 L CA 0.240 54.757 54.840 -0.537 0.000 0.875 2 L CB 0.701 42.330 42.059 -0.716 0.000 1.171 2 L HN 0.575 nan 8.230 nan 0.000 0.463 3 V N 6.239 126.035 119.914 -0.198 0.000 2.823 3 V HA 0.510 4.608 4.120 -0.036 0.000 0.312 3 V C -0.283 175.735 176.094 -0.127 0.000 1.072 3 V CA -0.772 61.454 62.300 -0.124 0.000 0.937 3 V CB 2.093 33.880 31.823 -0.061 0.000 1.013 3 V HN 0.570 nan 8.190 nan 0.000 0.430 4 L N 2.764 123.925 121.223 -0.103 0.000 2.349 4 L HA 0.629 4.947 4.340 -0.036 0.000 0.278 4 L C -0.409 176.434 176.870 -0.045 0.000 0.996 4 L CA -0.210 54.571 54.840 -0.099 0.000 0.825 4 L CB 2.269 44.251 42.059 -0.127 0.000 1.243 4 L HN 0.632 nan 8.230 nan 0.000 0.412 5 T N 2.417 116.950 114.554 -0.035 0.000 2.792 5 T HA 0.439 4.768 4.350 -0.036 0.000 0.280 5 T C -0.434 174.281 174.700 0.025 0.000 0.990 5 T CA -0.589 61.513 62.100 0.003 0.000 0.960 5 T CB 1.790 70.660 68.868 0.004 0.000 0.939 5 T HN 0.466 nan 8.240 nan 0.000 0.439 6 Q N 1.376 121.214 119.800 0.063 0.000 2.301 6 Q HA 0.567 4.886 4.340 -0.036 0.000 0.267 6 Q C 0.056 176.135 176.000 0.132 0.000 1.035 6 Q CA -0.944 54.930 55.803 0.118 0.000 0.856 6 Q CB 1.680 30.515 28.738 0.161 0.000 1.337 6 Q HN 0.817 nan 8.270 nan 0.000 0.450 7 S N 0.364 116.166 115.700 0.169 0.000 2.579 7 S HA 0.158 4.607 4.470 -0.036 0.000 0.275 7 S C 0.202 174.891 174.600 0.148 0.000 1.345 7 S CA -0.845 57.447 58.200 0.152 0.000 1.031 7 S CB 0.637 63.941 63.200 0.173 0.000 0.892 7 S HN 0.587 nan 8.310 nan 0.000 0.529 8 S N 2.166 117.938 115.700 0.120 0.000 2.560 8 S HA 0.238 4.687 4.470 -0.036 0.000 0.284 8 S C 0.145 174.825 174.600 0.133 0.000 1.327 8 S CA -0.864 57.401 58.200 0.109 0.000 1.055 8 S CB 0.010 63.256 63.200 0.077 0.000 0.868 8 S HN 0.708 nan 8.310 nan 0.000 0.506 9 S N 2.019 117.797 115.700 0.129 0.000 2.537 9 S HA 0.524 4.973 4.470 -0.036 0.000 0.286 9 S C 0.329 175.006 174.600 0.129 0.000 1.299 9 S CA -0.151 58.141 58.200 0.152 0.000 1.067 9 S CB 0.153 63.430 63.200 0.128 0.000 0.864 9 S HN 1.115 nan 8.310 nan 0.000 0.494 10 A N 2.994 125.926 122.820 0.187 0.000 2.527 10 A HA 0.802 5.101 4.320 -0.036 0.000 0.293 10 A C -0.345 177.294 177.584 0.092 0.000 1.117 10 A CA -0.795 51.276 52.037 0.056 0.000 0.723 10 A CB 1.378 20.321 19.000 -0.095 0.000 1.313 10 A HN 0.619 nan 8.150 nan 0.000 0.411 11 S N -0.308 115.313 115.700 -0.132 0.000 2.608 11 S HA 0.849 5.298 4.470 -0.036 0.000 0.291 11 S C -1.147 173.269 174.600 -0.305 0.000 1.146 11 S CA -0.043 58.139 58.200 -0.031 0.000 1.043 11 S CB 0.446 63.626 63.200 -0.033 0.000 1.037 11 S HN 0.422 nan 8.310 nan 0.000 0.520 12 F N 0.118 120.072 119.950 0.006 0.000 2.629 12 F HA 0.495 5.000 4.527 -0.036 0.000 0.316 12 F C 0.354 176.149 175.800 -0.008 0.000 1.081 12 F CA -0.852 57.143 58.000 -0.009 0.000 0.954 12 F CB 1.600 40.587 39.000 -0.022 0.000 1.337 12 F HN 0.356 nan 8.300 nan 0.000 0.474 13 S N 1.637 117.439 115.700 0.170 0.000 2.541 13 S HA 0.465 4.914 4.470 -0.036 0.000 0.283 13 S C -0.508 174.142 174.600 0.082 0.000 1.196 13 S CA -0.698 57.555 58.200 0.089 0.000 1.062 13 S CB 1.235 64.462 63.200 0.046 0.000 1.009 13 S HN 0.619 nan 8.310 nan 0.000 0.502 14 L N 2.945 124.200 121.223 0.052 0.000 2.559 14 L HA 0.291 4.609 4.340 -0.036 0.000 0.282 14 L C 1.317 178.196 176.870 0.015 0.000 1.232 14 L CA 1.394 56.252 54.840 0.030 0.000 0.885 14 L CB -0.185 41.888 42.059 0.023 0.000 1.131 14 L HN 1.017 nan 8.230 nan 0.000 0.498 15 G N 2.546 111.343 108.800 -0.004 0.000 2.383 15 G HA2 -0.321 3.618 3.960 -0.036 0.000 0.229 15 G HA3 -0.321 3.618 3.960 -0.036 0.000 0.229 15 G C 0.564 175.452 174.900 -0.021 0.000 1.089 15 G CA 0.303 45.393 45.100 -0.016 0.000 0.640 15 G HN 1.228 nan 8.290 nan 0.000 0.510 16 A N 0.223 123.048 122.820 0.008 0.000 2.454 16 A HA 0.623 4.921 4.320 -0.036 0.000 0.256 16 A C 0.922 178.495 177.584 -0.020 0.000 1.132 16 A CA 1.586 53.639 52.037 0.026 0.000 0.810 16 A CB 0.070 19.132 19.000 0.104 0.000 1.083 16 A HN 1.322 nan 8.150 nan 0.000 0.516 17 S N -1.641 114.057 115.700 -0.004 0.000 2.664 17 S HA 0.794 5.242 4.470 -0.036 0.000 0.304 17 S C -0.289 174.256 174.600 -0.092 0.000 1.099 17 S CA 0.126 58.271 58.200 -0.092 0.000 1.003 17 S CB 1.776 64.926 63.200 -0.083 0.000 1.092 17 S HN 1.623 nan 8.310 nan 0.000 0.525 18 A N 1.454 124.110 122.820 -0.274 0.000 2.549 18 A HA 0.763 5.062 4.320 -0.036 0.000 0.297 18 A C -1.281 176.123 177.584 -0.299 0.000 1.061 18 A CA -0.722 51.089 52.037 -0.377 0.000 0.690 18 A CB 1.462 19.786 19.000 -1.127 0.000 1.287 18 A HN 0.642 nan 8.150 nan 0.000 0.402 19 K N 2.695 123.002 120.400 -0.154 0.000 2.579 19 K HA 0.616 4.914 4.320 -0.036 0.000 0.250 19 K C -1.512 175.055 176.600 -0.055 0.000 0.952 19 K CA -0.399 55.803 56.287 -0.142 0.000 0.857 19 K CB 0.850 33.282 32.500 -0.113 0.000 1.123 19 K HN 0.711 nan 8.250 nan 0.000 0.433 20 L N 2.806 123.955 121.223 -0.123 0.000 2.325 20 L HA 0.495 4.814 4.340 -0.036 0.000 0.279 20 L C -0.048 176.952 176.870 0.216 0.000 1.054 20 L CA -0.785 54.049 54.840 -0.010 0.000 0.804 20 L CB 1.843 43.767 42.059 -0.225 0.000 1.200 20 L HN 0.607 nan 8.230 nan 0.000 0.436 21 T N 0.822 115.569 114.554 0.323 0.000 2.841 21 T HA 0.345 4.674 4.350 -0.036 0.000 0.283 21 T C -1.001 173.884 174.700 0.308 0.000 1.000 21 T CA -0.389 61.918 62.100 0.345 0.000 0.977 21 T CB 1.755 70.791 68.868 0.280 0.000 0.979 21 T HN 0.667 nan 8.240 nan 0.000 0.446 22 c N 3.688 122.397 118.600 0.181 0.000 2.381 22 c HA 0.692 5.241 4.570 -0.036 0.000 0.328 22 c C -0.156 173.875 174.090 -0.098 0.000 1.190 22 c CA -0.264 56.060 56.329 -0.009 0.000 1.369 22 c CB -0.481 41.849 42.510 -0.300 0.000 2.029 22 c HN 0.932 nan 8.230 nan 0.000 0.448 23 T N 7.137 121.647 114.554 -0.074 0.000 2.771 23 T HA 0.482 4.811 4.350 -0.036 0.000 0.281 23 T C -0.178 174.467 174.700 -0.091 0.000 0.982 23 T CA -0.172 61.877 62.100 -0.085 0.000 0.978 23 T CB 0.968 69.809 68.868 -0.044 0.000 0.930 23 T HN 0.601 nan 8.240 nan 0.000 0.447 24 L N 2.796 123.957 121.223 -0.102 0.000 2.418 24 L HA 0.346 4.664 4.340 -0.036 0.000 0.265 24 L C 1.011 177.839 176.870 -0.071 0.000 1.143 24 L CA -0.591 54.185 54.840 -0.106 0.000 0.809 24 L CB 0.769 42.761 42.059 -0.112 0.000 1.124 24 L HN 0.720 nan 8.230 nan 0.000 0.456 25 S N -0.019 115.653 115.700 -0.047 0.000 2.560 25 S HA -0.025 4.424 4.470 -0.036 0.000 0.284 25 S C 1.311 175.889 174.600 -0.038 0.000 1.327 25 S CA -0.207 57.991 58.200 -0.003 0.000 1.055 25 S CB 0.978 64.227 63.200 0.082 0.000 0.868 25 S HN 0.791 nan 8.310 nan 0.000 0.506 26 S N 1.723 117.383 115.700 -0.066 0.000 2.400 26 S HA -0.363 4.086 4.470 -0.036 0.000 0.234 26 S C 1.704 176.199 174.600 -0.175 0.000 1.049 26 S CA 1.586 59.729 58.200 -0.095 0.000 1.039 26 S CB -0.812 62.344 63.200 -0.073 0.000 0.856 26 S HN 0.852 nan 8.310 nan 0.000 0.465 27 Q N 0.670 120.292 119.800 -0.296 0.000 2.364 27 Q HA -0.123 4.196 4.340 -0.036 0.000 0.207 27 Q C 0.449 175.990 176.000 -0.764 0.000 0.970 27 Q CA 1.276 56.766 55.803 -0.523 0.000 0.888 27 Q CB -0.062 28.275 28.738 -0.667 0.000 0.951 27 Q HN 0.940 nan 8.270 nan 0.000 0.469 28 H N -1.770 117.110 119.070 -0.317 0.000 2.567 28 H HA 0.161 4.721 4.556 0.008 0.000 0.267 28 H C 1.393 176.520 175.328 -0.335 0.000 1.148 28 H CA 0.434 56.106 56.048 -0.627 0.000 1.031 28 H CB 0.709 29.772 29.762 -1.165 0.000 1.691 28 H HN 0.215 nan 8.280 nan 0.000 0.588 29 S N -0.132 115.509 115.700 -0.098 0.000 2.528 29 S HA -0.185 4.263 4.470 -0.036 0.000 0.244 29 S C 1.771 176.396 174.600 0.042 0.000 0.982 29 S CA 1.387 59.569 58.200 -0.030 0.000 0.953 29 S CB -0.570 62.608 63.200 -0.037 0.000 0.754 29 S HN 0.588 nan 8.310 nan 0.000 0.529 30 T N -3.299 111.333 114.554 0.131 0.000 3.069 30 T HA 0.294 4.622 4.350 -0.036 0.000 0.252 30 T C 0.156 174.992 174.700 0.226 0.000 1.053 30 T CA -0.632 61.560 62.100 0.153 0.000 0.964 30 T CB -0.453 68.492 68.868 0.128 0.000 1.005 30 T HN 0.249 nan 8.240 nan 0.000 0.532 31 Y N 2.698 122.988 120.300 -0.016 0.000 2.457 31 Y HA 0.387 4.885 4.550 -0.087 0.000 0.341 31 Y C 1.159 177.027 175.900 -0.053 0.000 1.240 31 Y CA -0.756 57.322 58.100 -0.037 0.000 1.437 31 Y CB 0.207 38.635 38.460 -0.054 0.000 1.328 31 Y HN 0.022 nan 8.280 nan 0.000 0.588 32 T N 5.107 119.681 114.554 0.034 0.000 2.837 32 T HA 0.585 4.914 4.350 -0.036 0.000 0.285 32 T C -0.021 174.669 174.700 -0.017 0.000 0.984 32 T CA -0.532 61.571 62.100 0.005 0.000 1.049 32 T CB 0.112 68.969 68.868 -0.019 0.000 0.947 32 T HN 0.523 nan 8.240 nan 0.000 0.472 33 I N -0.288 120.259 120.570 -0.039 0.000 3.170 33 I HA 0.920 5.069 4.170 -0.036 0.000 0.312 33 I C -0.903 175.171 176.117 -0.071 0.000 1.085 33 I CA -1.305 59.930 61.300 -0.109 0.000 0.999 33 I CB 2.072 39.928 38.000 -0.240 0.000 1.233 33 I HN 0.291 nan 8.210 nan 0.000 0.467 34 E N 1.130 121.275 120.200 -0.091 0.000 2.256 34 E HA 0.482 4.811 4.350 -0.036 0.000 0.267 34 E C -2.079 174.389 176.600 -0.220 0.000 0.892 34 E CA -0.095 56.269 56.400 -0.059 0.000 0.775 34 E CB 1.805 31.526 29.700 0.036 0.000 1.207 34 E HN 0.536 nan 8.360 nan 0.000 0.420 35 W N 1.961 123.136 121.300 -0.209 0.000 2.573 35 W HA 0.499 5.150 4.660 -0.014 0.000 0.326 35 W C -0.813 175.521 176.519 -0.308 0.000 1.049 35 W CA -0.389 56.893 57.345 -0.104 0.000 1.220 35 W CB 1.012 30.446 29.460 -0.044 0.000 1.373 35 W HN 0.467 nan 8.180 nan 0.000 0.507 36 Y N 1.466 122.052 120.300 0.477 0.000 2.499 36 Y HA 0.367 4.890 4.550 -0.044 0.000 0.347 36 Y C -0.103 175.939 175.900 0.236 0.000 0.987 36 Y CA -1.261 57.022 58.100 0.305 0.000 1.044 36 Y CB 2.155 40.783 38.460 0.279 0.000 1.245 36 Y HN 0.274 nan 8.280 nan 0.000 0.461 37 Q N 2.779 122.703 119.800 0.206 0.000 2.340 37 Q HA 0.393 4.711 4.340 -0.036 0.000 0.268 37 Q C -1.662 174.286 176.000 -0.086 0.000 1.031 37 Q CA -0.885 54.856 55.803 -0.103 0.000 0.804 37 Q CB 2.103 30.755 28.738 -0.144 0.000 1.286 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 3.540 123.234 119.800 -0.176 0.000 2.303 38 Q HA 0.285 4.603 4.340 -0.036 0.000 0.267 38 Q C -1.367 174.563 176.000 -0.118 0.000 1.011 38 Q CA -0.329 55.413 55.803 -0.101 0.000 0.740 38 Q CB 1.657 30.353 28.738 -0.070 0.000 1.250 38 Q HN 0.684 nan 8.270 nan 0.000 0.458 39 Q N 3.171 122.923 119.800 -0.080 0.000 2.260 39 Q HA 0.397 4.716 4.340 -0.036 0.000 0.238 39 Q C -2.286 173.692 176.000 -0.037 0.000 0.948 39 Q CA -1.999 53.771 55.803 -0.056 0.000 0.895 39 Q CB 0.632 29.350 28.738 -0.033 0.000 1.218 39 Q HN 0.470 nan 8.270 nan 0.000 0.470 40 P HA -0.110 nan 4.420 nan 0.000 0.258 40 P C -0.416 176.875 177.300 -0.015 0.000 1.172 40 P CA 0.903 63.993 63.100 -0.016 0.000 0.762 40 P CB 0.202 31.898 31.700 -0.006 0.000 0.764 41 L N 0.190 121.403 121.223 -0.017 0.000 4.232 41 L HA -0.286 4.033 4.340 -0.036 0.000 0.415 41 L C 0.386 177.246 176.870 -0.016 0.000 1.168 41 L CA 1.040 55.870 54.840 -0.016 0.000 0.966 41 L CB -1.173 40.879 42.059 -0.010 0.000 2.052 41 L HN 0.533 nan 8.230 nan 0.000 0.887 42 K N 0.335 120.723 120.400 -0.020 0.000 2.340 42 K HA 0.646 4.945 4.320 -0.036 0.000 0.244 42 K C -2.195 174.390 176.600 -0.023 0.000 0.973 42 K CA -1.609 54.667 56.287 -0.018 0.000 0.828 42 K CB 2.192 34.683 32.500 -0.015 0.000 1.226 42 K HN -0.192 nan 8.250 nan 0.000 0.437 43 P HA 0.266 nan 4.420 nan 0.000 0.277 43 P C -2.648 174.644 177.300 -0.014 0.000 1.271 43 P CA -1.489 61.597 63.100 -0.024 0.000 0.795 43 P CB -0.414 31.277 31.700 -0.016 0.000 1.101 44 P HA 0.234 nan 4.420 nan 0.000 0.272 44 P C -0.372 176.995 177.300 0.113 0.000 1.223 44 P CA 0.195 63.310 63.100 0.024 0.000 0.784 44 P CB 0.418 32.087 31.700 -0.050 0.000 0.923 45 K N 2.170 122.675 120.400 0.176 0.000 2.324 45 K HA 0.283 4.581 4.320 -0.036 0.000 0.253 45 K C -1.193 175.587 176.600 0.300 0.000 0.932 45 K CA -0.872 55.530 56.287 0.191 0.000 0.799 45 K CB 0.752 33.292 32.500 0.067 0.000 1.154 45 K HN 0.308 nan 8.250 nan 0.000 0.425 46 Y N 4.633 125.035 120.300 0.170 0.000 2.587 46 Y HA 0.066 4.594 4.550 -0.037 0.000 0.344 46 Y C 0.216 176.090 175.900 -0.044 0.000 1.061 46 Y CA 0.195 58.319 58.100 0.039 0.000 1.370 46 Y CB 0.479 38.972 38.460 0.054 0.000 1.163 46 Y HN 0.428 nan 8.280 nan 0.000 0.527 47 V N 6.582 126.150 119.914 -0.577 0.000 2.436 47 V HA 0.041 4.139 4.120 -0.036 0.000 0.240 47 V C 0.331 175.964 176.094 -0.769 0.000 1.040 47 V CA 1.524 63.501 62.300 -0.539 0.000 1.052 47 V CB -0.372 31.302 31.823 -0.248 0.000 0.707 47 V HN 0.854 nan 8.190 nan 0.000 0.469 48 M N -1.450 117.690 119.600 -0.768 0.000 2.755 48 M HA 0.493 4.952 4.480 -0.036 0.000 0.276 48 M C -1.265 175.025 176.300 -0.017 0.000 1.129 48 M CA -0.516 54.518 55.300 -0.444 0.000 0.832 48 M CB 2.247 34.807 32.600 -0.068 0.000 1.700 48 M HN -0.041 nan 8.290 nan 0.000 0.518 49 E N 2.056 122.377 120.200 0.202 0.000 2.092 49 E HA 0.546 4.874 4.350 -0.036 0.000 0.271 49 E C -2.099 174.623 176.600 0.203 0.000 0.919 49 E CA -0.777 55.767 56.400 0.241 0.000 0.760 49 E CB 1.412 31.269 29.700 0.261 0.000 1.106 49 E HN 0.707 nan 8.360 nan 0.000 0.408 50 L N 5.052 126.376 121.223 0.168 0.000 2.287 50 L HA 0.415 4.734 4.340 -0.036 0.000 0.287 50 L C -0.786 176.148 176.870 0.107 0.000 1.022 50 L CA -0.277 54.664 54.840 0.169 0.000 0.814 50 L CB 1.075 43.251 42.059 0.196 0.000 1.217 50 L HN 0.419 nan 8.230 nan 0.000 0.420 51 K N 3.350 123.819 120.400 0.115 0.000 2.106 51 K HA 0.290 4.589 4.320 -0.036 0.000 0.246 51 K C 0.798 177.441 176.600 0.072 0.000 0.987 51 K CA -0.508 55.825 56.287 0.076 0.000 0.904 51 K CB 1.320 33.861 32.500 0.069 0.000 1.071 51 K HN 0.613 nan 8.250 nan 0.000 0.453 52 K N 0.411 120.844 120.400 0.055 0.000 2.152 52 K HA -0.196 4.103 4.320 -0.036 0.000 0.206 52 K C 0.785 177.420 176.600 0.059 0.000 1.048 52 K CA 2.142 58.460 56.287 0.052 0.000 0.933 52 K CB -0.121 32.408 32.500 0.049 0.000 0.721 52 K HN 0.596 nan 8.250 nan 0.000 0.447 53 D N -0.529 119.908 120.400 0.062 0.000 2.349 53 D HA 0.042 4.661 4.640 -0.036 0.000 0.224 53 D C 1.292 177.645 176.300 0.089 0.000 1.029 53 D CA 0.785 54.824 54.000 0.065 0.000 0.879 53 D CB 0.340 41.172 40.800 0.053 0.000 0.906 53 D HN 0.496 nan 8.370 nan 0.000 0.528 54 G N 0.186 109.052 108.800 0.111 0.000 2.234 54 G HA2 -0.286 3.653 3.960 -0.036 0.000 0.235 54 G HA3 -0.286 3.653 3.960 -0.036 0.000 0.235 54 G C 0.434 175.481 174.900 0.245 0.000 0.997 54 G CA 0.298 45.488 45.100 0.151 0.000 0.623 54 G HN 0.843 nan 8.290 nan 0.000 0.514 55 S N 2.034 117.846 115.700 0.188 0.000 2.562 55 S HA 0.570 5.019 4.470 -0.036 0.000 0.281 55 S C 0.129 174.883 174.600 0.257 0.000 1.333 55 S CA 0.655 58.960 58.200 0.176 0.000 1.052 55 S CB 0.819 64.063 63.200 0.073 0.000 0.884 55 S HN 1.544 nan 8.310 nan 0.000 0.506 56 H N -0.956 118.148 119.070 0.056 0.000 3.014 56 H HA 0.675 5.209 4.556 -0.037 0.000 0.337 56 H C -1.622 173.739 175.328 0.055 0.000 1.320 56 H CA -0.874 55.213 56.048 0.065 0.000 1.128 56 H CB 0.986 30.795 29.762 0.078 0.000 1.862 56 H HN 0.806 nan 8.280 nan 0.000 0.536 57 S N 0.553 116.320 115.700 0.111 0.000 2.672 57 S HA 0.411 4.859 4.470 -0.036 0.000 0.291 57 S C -0.041 174.613 174.600 0.090 0.000 1.145 57 S CA -0.433 57.800 58.200 0.054 0.000 1.013 57 S CB 1.495 64.740 63.200 0.074 0.000 1.017 57 S HN 0.965 nan 8.310 nan 0.000 0.487 58 T N 1.048 115.625 114.554 0.038 0.000 2.816 58 T HA 0.722 5.050 4.350 -0.036 0.000 0.282 58 T C 0.849 175.519 174.700 -0.051 0.000 0.993 58 T CA -0.251 61.814 62.100 -0.059 0.000 0.994 58 T CB 0.638 69.484 68.868 -0.037 0.000 1.025 58 T HN 0.952 nan 8.240 nan 0.000 0.529 59 G N 0.045 108.729 108.800 -0.194 0.000 2.543 59 G HA2 0.475 4.413 3.960 -0.036 0.000 0.290 59 G HA3 0.475 4.413 3.960 -0.036 0.000 0.290 59 G C -0.792 174.114 174.900 0.010 0.000 1.310 59 G CA -0.853 44.252 45.100 0.008 0.000 1.025 59 G HN 0.773 nan 8.290 nan 0.000 0.502 60 D N -0.686 119.749 120.400 0.059 0.000 2.414 60 D HA 0.389 5.007 4.640 -0.036 0.000 0.242 60 D C 1.309 177.609 176.300 -0.001 0.000 1.129 60 D CA 1.255 55.274 54.000 0.031 0.000 0.885 60 D CB 0.892 41.719 40.800 0.045 0.000 1.198 60 D HN 0.888 nan 8.370 nan 0.000 0.437 61 G N 1.347 110.144 108.800 -0.005 0.000 2.153 61 G HA2 -0.233 3.705 3.960 -0.036 0.000 0.252 61 G HA3 -0.233 3.705 3.960 -0.036 0.000 0.252 61 G C 0.073 174.945 174.900 -0.047 0.000 0.994 61 G CA -0.341 44.750 45.100 -0.015 0.000 0.698 61 G HN 0.430 nan 8.290 nan 0.000 0.521 62 I N 1.299 121.830 120.570 -0.066 0.000 2.297 62 I HA 0.277 4.426 4.170 -0.036 0.000 0.291 62 I C -1.749 174.361 176.117 -0.012 0.000 1.033 62 I CA -3.077 58.148 61.300 -0.126 0.000 1.253 62 I CB 0.488 38.372 38.000 -0.193 0.000 1.396 62 I HN -0.138 nan 8.210 nan 0.000 0.476 63 P HA 0.019 nan 4.420 nan 0.000 0.262 63 P C 0.874 178.286 177.300 0.188 0.000 1.182 63 P CA -0.049 63.146 63.100 0.158 0.000 0.761 63 P CB 0.580 32.427 31.700 0.245 0.000 0.795 64 D N 4.793 125.255 120.400 0.103 0.000 2.228 64 D HA -0.238 4.380 4.640 -0.036 0.000 0.203 64 D C 1.124 177.467 176.300 0.071 0.000 0.988 64 D CA 0.999 55.047 54.000 0.080 0.000 0.864 64 D CB -0.234 40.591 40.800 0.042 0.000 0.928 64 D HN 0.538 nan 8.370 nan 0.000 0.469 65 R N -0.149 120.380 120.500 0.049 0.000 2.357 65 R HA 0.019 4.338 4.340 -0.036 0.000 0.202 65 R C 0.022 176.218 176.300 -0.174 0.000 1.047 65 R CA 0.106 56.165 56.100 -0.068 0.000 1.034 65 R CB -0.659 29.571 30.300 -0.117 0.000 0.875 65 R HN 0.066 nan 8.270 nan 0.000 0.473 66 F N 2.126 122.028 119.950 -0.079 0.000 2.405 66 F HA 0.246 4.751 4.527 -0.036 0.000 0.355 66 F C 0.359 176.106 175.800 -0.087 0.000 1.121 66 F CA -0.220 57.707 58.000 -0.121 0.000 1.112 66 F CB 1.600 40.534 39.000 -0.110 0.000 1.126 66 F HN 0.064 nan 8.300 nan 0.000 0.481 67 S N 2.055 117.746 115.700 -0.016 0.000 2.595 67 S HA 0.960 5.408 4.470 -0.036 0.000 0.281 67 S C -0.590 173.852 174.600 -0.264 0.000 1.117 67 S CA -0.883 57.294 58.200 -0.039 0.000 0.873 67 S CB 1.900 65.092 63.200 -0.014 0.000 1.108 67 S HN 0.826 nan 8.310 nan 0.000 0.477 68 G N 0.182 108.592 108.800 -0.651 0.000 2.571 68 G HA2 0.735 4.674 3.960 -0.036 0.000 0.304 68 G HA3 0.735 4.674 3.960 -0.036 0.000 0.304 68 G C -0.785 173.892 174.900 -0.373 0.000 1.314 68 G CA -0.484 44.275 45.100 -0.569 0.000 0.975 68 G HN 1.518 nan 8.290 nan 0.000 0.485 69 S N -0.480 115.205 115.700 -0.024 0.000 2.656 69 S HA 0.902 5.350 4.470 -0.036 0.000 0.273 69 S C -0.574 174.186 174.600 0.266 0.000 1.168 69 S CA -0.673 57.601 58.200 0.124 0.000 0.817 69 S CB 1.907 65.178 63.200 0.119 0.000 1.146 69 S HN 0.924 nan 8.310 nan 0.000 0.475 70 S N 0.056 115.909 115.700 0.255 0.000 2.685 70 S HA 0.895 5.344 4.470 -0.036 0.000 0.282 70 S C -1.283 173.459 174.600 0.237 0.000 1.159 70 S CA -0.749 57.556 58.200 0.175 0.000 0.833 70 S CB 1.666 64.912 63.200 0.077 0.000 1.151 70 S HN 1.206 nan 8.310 nan 0.000 0.485 71 S N 0.169 115.946 115.700 0.129 0.000 2.333 71 S HA 0.515 4.964 4.470 -0.036 0.000 0.250 71 S C 0.145 174.779 174.600 0.057 0.000 0.959 71 S CA 0.396 58.686 58.200 0.151 0.000 1.037 71 S CB -0.235 63.152 63.200 0.312 0.000 1.215 71 S HN 1.920 nan 8.310 nan 0.000 0.410 72 G N 4.009 112.832 108.800 0.039 0.000 2.561 72 G HA2 -0.160 3.779 3.960 -0.036 0.000 0.289 72 G HA3 -0.160 3.779 3.960 -0.036 0.000 0.289 72 G C 1.008 175.900 174.900 -0.014 0.000 1.169 72 G CA 0.336 45.445 45.100 0.015 0.000 0.980 72 G HN 1.923 nan 8.290 nan 0.000 0.550 73 A N 0.043 122.844 122.820 -0.032 0.000 2.251 73 A HA 0.407 4.706 4.320 -0.036 0.000 0.209 73 A C 0.693 178.214 177.584 -0.104 0.000 1.187 73 A CA 1.311 53.315 52.037 -0.056 0.000 0.823 73 A CB -0.066 18.903 19.000 -0.051 0.000 0.846 73 A HN 0.537 nan 8.150 nan 0.000 0.486 74 D N 0.986 121.296 120.400 -0.150 0.000 2.256 74 D HA 0.367 4.986 4.640 -0.036 0.000 0.250 74 D C -0.080 175.934 176.300 -0.476 0.000 1.093 74 D CA 0.175 53.967 54.000 -0.346 0.000 0.882 74 D CB 0.797 41.321 40.800 -0.459 0.000 1.185 74 D HN 0.062 nan 8.370 nan 0.000 0.437 75 R N 2.419 122.643 120.500 -0.460 0.000 2.513 75 R HA 0.377 4.696 4.340 -0.036 0.000 0.301 75 R C -0.866 175.358 176.300 -0.125 0.000 0.968 75 R CA -0.697 55.263 56.100 -0.233 0.000 0.872 75 R CB 1.046 31.292 30.300 -0.091 0.000 1.177 75 R HN 0.437 nan 8.270 nan 0.000 0.444 76 Y N 1.480 121.934 120.300 0.255 0.000 2.487 76 Y HA 0.566 5.098 4.550 -0.030 0.000 0.337 76 Y C 0.004 175.888 175.900 -0.026 0.000 1.076 76 Y CA -1.273 56.930 58.100 0.172 0.000 1.115 76 Y CB 1.741 40.215 38.460 0.023 0.000 1.235 76 Y HN 0.323 nan 8.280 nan 0.000 0.468 77 L N 1.833 122.930 121.223 -0.211 0.000 2.377 77 L HA 0.572 4.891 4.340 -0.036 0.000 0.270 77 L C -1.108 175.475 176.870 -0.479 0.000 0.991 77 L CA -0.249 54.178 54.840 -0.688 0.000 0.851 77 L CB 1.287 42.343 42.059 -1.671 0.000 1.218 77 L HN 0.542 nan 8.230 nan 0.000 0.420 78 S N 6.190 121.672 115.700 -0.364 0.000 2.433 78 S HA 0.653 5.102 4.470 -0.036 0.000 0.310 78 S C -0.243 174.080 174.600 -0.461 0.000 1.097 78 S CA -0.337 57.652 58.200 -0.352 0.000 1.103 78 S CB 0.812 63.865 63.200 -0.245 0.000 0.992 78 S HN 0.497 nan 8.310 nan 0.000 0.469 79 I N 3.496 123.725 120.570 -0.568 0.000 2.354 79 I HA 0.270 4.418 4.170 -0.036 0.000 0.286 79 I C 0.251 176.071 176.117 -0.496 0.000 1.007 79 I CA -0.400 60.452 61.300 -0.747 0.000 1.167 79 I CB 1.321 38.765 38.000 -0.926 0.000 1.320 79 I HN 0.565 nan 8.210 nan 0.000 0.458 80 S N 4.357 119.818 115.700 -0.398 0.000 2.489 80 S HA 0.392 4.841 4.470 -0.036 0.000 0.291 80 S C 0.264 174.735 174.600 -0.216 0.000 1.151 80 S CA -0.583 57.468 58.200 -0.250 0.000 1.082 80 S CB 1.357 64.451 63.200 -0.176 0.000 1.019 80 S HN 0.867 nan 8.310 nan 0.000 0.492 81 N N 0.598 119.206 118.700 -0.153 0.000 2.816 81 N HA -0.135 4.583 4.740 -0.036 0.000 0.247 81 N C -0.754 174.685 175.510 -0.118 0.000 1.100 81 N CA 0.019 53.004 53.050 -0.107 0.000 0.687 81 N CB -1.210 37.227 38.487 -0.085 0.000 1.003 81 N HN 0.805 nan 8.380 nan 0.000 0.554 82 I N 1.292 121.774 120.570 -0.148 0.000 3.148 82 I HA -0.233 3.916 4.170 -0.036 0.000 0.317 82 I C 1.058 177.141 176.117 -0.058 0.000 1.237 82 I CA 1.154 62.370 61.300 -0.141 0.000 1.423 82 I CB 0.128 38.048 38.000 -0.134 0.000 1.352 82 I HN 0.242 nan 8.210 nan 0.000 0.526 83 Q N 9.566 129.344 119.800 -0.036 0.000 2.194 83 Q HA 0.354 4.673 4.340 -0.036 0.000 0.245 83 Q C -1.482 174.535 176.000 0.029 0.000 0.993 83 Q CA -1.725 54.081 55.803 0.005 0.000 0.930 83 Q CB 0.588 29.337 28.738 0.020 0.000 1.238 83 Q HN 0.347 nan 8.270 nan 0.000 0.486 84 P HA -0.145 nan 4.420 nan 0.000 0.219 84 P C 0.659 177.991 177.300 0.053 0.000 1.150 84 P CA 1.306 64.431 63.100 0.042 0.000 0.814 84 P CB 0.312 32.032 31.700 0.033 0.000 0.787 85 E N -0.128 120.107 120.200 0.058 0.000 2.511 85 E HA -0.104 4.225 4.350 -0.036 0.000 0.196 85 E C 0.647 177.310 176.600 0.104 0.000 1.066 85 E CA 0.571 57.011 56.400 0.067 0.000 0.871 85 E CB -0.702 29.036 29.700 0.063 0.000 0.863 85 E HN 0.249 nan 8.360 nan 0.000 0.520 86 D N 1.631 122.107 120.400 0.126 0.000 2.323 86 D HA -0.062 4.556 4.640 -0.036 0.000 0.209 86 D C 0.272 176.696 176.300 0.207 0.000 0.973 86 D CA 0.291 54.418 54.000 0.212 0.000 0.874 86 D CB -0.003 40.881 40.800 0.140 0.000 0.930 86 D HN 0.375 nan 8.370 nan 0.000 0.521 87 E N 0.808 121.082 120.200 0.124 0.000 2.383 87 E HA 0.257 4.586 4.350 -0.036 0.000 0.257 87 E C -0.636 175.996 176.600 0.052 0.000 1.079 87 E CA -0.265 56.200 56.400 0.108 0.000 0.934 87 E CB 0.232 29.979 29.700 0.079 0.000 0.978 87 E HN 0.103 nan 8.360 nan 0.000 0.462 88 A N 4.499 127.330 122.820 0.018 0.000 0.000 88 A HA 0.503 4.802 4.320 -0.036 0.000 0.000 88 A C -1.324 176.137 177.584 -0.205 0.000 0.000 88 A CA -0.811 51.126 52.037 -0.168 0.000 0.000 88 A CB 0.893 19.665 19.000 -0.380 0.000 0.000 88 A HN 0.549 nan 8.150 nan 0.000 0.000 89 I N 0.672 121.092 120.570 -0.251 0.000 2.359 89 I HA 0.404 4.553 4.170 -0.036 0.000 0.294 89 I C -1.406 174.573 176.117 -0.229 0.000 0.987 89 I CA -0.333 60.906 61.300 -0.102 0.000 1.225 89 I CB 1.267 39.254 38.000 -0.022 0.000 1.366 89 I HN 0.579 nan 8.210 nan 0.000 0.466 90 Y N 6.565 126.982 120.300 0.195 0.000 2.328 90 Y HA 0.532 5.059 4.550 -0.038 0.000 0.337 90 Y C -0.354 175.786 175.900 0.400 0.000 0.966 90 Y CA -0.709 57.573 58.100 0.303 0.000 1.136 90 Y CB 1.287 39.903 38.460 0.259 0.000 1.170 90 Y HN 0.305 nan 8.280 nan 0.000 0.470 91 I N 3.604 124.499 120.570 0.541 0.000 2.465 91 I HA 0.448 4.597 4.170 -0.036 0.000 0.291 91 I C -0.390 176.008 176.117 0.468 0.000 1.014 91 I CA -0.865 60.700 61.300 0.442 0.000 1.093 91 I CB 1.169 39.359 38.000 0.317 0.000 1.267 91 I HN 0.610 nan 8.210 nan 0.000 0.431 92 c N 2.552 121.227 118.600 0.125 0.000 2.364 92 c HA 1.016 5.564 4.570 -0.036 0.000 0.356 92 c C 0.474 174.602 174.090 0.064 0.000 1.201 92 c CA -0.485 55.711 56.329 -0.222 0.000 2.227 92 c CB 0.491 42.450 42.510 -0.919 0.000 2.387 92 c HN 1.006 nan 8.230 nan 0.000 0.546 93 G N -0.276 108.543 108.800 0.031 0.000 2.619 93 G HA2 0.701 4.639 3.960 -0.036 0.000 0.296 93 G HA3 0.701 4.639 3.960 -0.036 0.000 0.296 93 G C -1.693 172.973 174.900 -0.389 0.000 1.334 93 G CA -0.546 44.461 45.100 -0.155 0.000 0.934 93 G HN 1.638 nan 8.290 nan 0.000 0.476 94 V N 0.030 119.403 119.914 -0.901 0.000 2.777 94 V HA 0.878 4.977 4.120 -0.036 0.000 0.306 94 V C 0.023 175.479 176.094 -1.063 0.000 1.112 94 V CA 0.219 62.104 62.300 -0.692 0.000 0.917 94 V CB 1.821 33.427 31.823 -0.362 0.000 1.018 94 V HN 1.384 nan 8.190 nan 0.000 0.426 95 G N 2.769 111.217 108.800 -0.588 0.000 2.453 95 G HA2 0.643 4.582 3.960 -0.036 0.000 0.323 95 G HA3 0.643 4.582 3.960 -0.036 0.000 0.323 95 G C -1.532 173.247 174.900 -0.202 0.000 1.198 95 G CA -0.296 44.602 45.100 -0.338 0.000 0.959 95 G HN 0.647 nan 8.290 nan 0.000 0.482 96 D N 1.091 121.387 120.400 -0.174 0.000 2.364 96 D HA 0.202 4.821 4.640 -0.036 0.000 0.251 96 D C 0.836 176.993 176.300 -0.239 0.000 1.282 96 D CA -0.465 53.446 54.000 -0.149 0.000 0.927 96 D CB 0.672 41.479 40.800 0.011 0.000 1.267 96 D HN 0.364 nan 8.370 nan 0.000 0.531 97 T N 0.954 115.247 114.554 -0.434 0.000 4.612 97 T HA 0.205 4.534 4.350 -0.036 0.000 0.226 97 T C 1.137 175.677 174.700 -0.267 0.000 0.789 97 T CA -0.351 61.229 62.100 -0.866 0.000 0.896 97 T CB -1.100 67.195 68.868 -0.954 0.000 1.419 97 T HN 0.311 nan 8.240 nan 0.000 0.898 98 I N 2.111 122.682 120.570 0.003 0.000 2.587 98 I HA 0.090 4.239 4.170 -0.036 0.000 0.284 98 I C 1.869 178.168 176.117 0.303 0.000 1.134 98 I CA -0.381 61.000 61.300 0.135 0.000 1.410 98 I CB 0.762 38.831 38.000 0.115 0.000 1.392 98 I HN 0.419 nan 8.210 nan 0.000 0.545 99 K N 5.006 125.542 120.400 0.226 0.000 2.089 99 K HA -0.247 4.052 4.320 -0.036 0.000 0.210 99 K C 1.466 178.132 176.600 0.110 0.000 1.048 99 K CA 2.039 58.443 56.287 0.195 0.000 0.926 99 K CB 0.192 32.758 32.500 0.110 0.000 0.714 99 K HN 0.605 nan 8.250 nan 0.000 0.448 100 E N -0.088 120.168 120.200 0.094 0.000 2.110 100 E HA -0.155 4.173 4.350 -0.036 0.000 0.193 100 E C 0.259 176.891 176.600 0.054 0.000 0.988 100 E CA 0.923 57.356 56.400 0.055 0.000 0.804 100 E CB 0.082 29.813 29.700 0.051 0.000 0.745 100 E HN 0.161 nan 8.360 nan 0.000 0.458 101 Q N -0.605 119.263 119.800 0.114 0.000 2.418 101 Q HA 0.230 4.549 4.340 -0.036 0.000 0.240 101 Q C -1.649 174.513 176.000 0.269 0.000 0.859 101 Q CA -0.031 55.845 55.803 0.122 0.000 0.916 101 Q CB 0.135 28.920 28.738 0.079 0.000 1.448 101 Q HN 0.083 nan 8.270 nan 0.000 0.439 102 F N 2.328 122.289 119.950 0.019 0.000 2.506 102 F HA 0.471 4.973 4.527 -0.043 0.000 0.351 102 F C 0.229 176.048 175.800 0.031 0.000 1.136 102 F CA -0.329 57.687 58.000 0.026 0.000 1.298 102 F CB 0.885 39.903 39.000 0.031 0.000 1.145 102 F HN 0.270 nan 8.300 nan 0.000 0.593 103 V N 3.331 123.343 119.914 0.164 0.000 2.760 103 V HA 0.320 4.419 4.120 -0.036 0.000 0.309 103 V C -1.589 174.531 176.094 0.043 0.000 1.077 103 V CA -0.922 61.428 62.300 0.083 0.000 0.910 103 V CB 2.211 34.039 31.823 0.009 0.000 1.008 103 V HN 0.566 nan 8.190 nan 0.000 0.424 104 Y N 3.462 123.729 120.300 -0.056 0.000 2.361 104 Y HA 0.731 5.252 4.550 -0.048 0.000 0.328 104 Y C -0.936 174.861 175.900 -0.172 0.000 1.044 104 Y CA -0.573 57.436 58.100 -0.151 0.000 1.085 104 Y CB 2.032 40.394 38.460 -0.164 0.000 1.194 104 Y HN 0.414 nan 8.280 nan 0.000 0.438 105 V N 6.743 126.338 119.914 -0.530 0.000 2.555 105 V HA 0.472 4.570 4.120 -0.036 0.000 0.302 105 V C -0.860 175.018 176.094 -0.361 0.000 1.038 105 V CA -0.834 61.301 62.300 -0.276 0.000 0.887 105 V CB 1.644 33.320 31.823 -0.245 0.000 0.991 105 V HN 0.609 nan 8.190 nan 0.000 0.434 106 F N 1.582 121.543 119.950 0.019 0.000 2.458 106 F HA 0.734 5.270 4.527 0.014 0.000 0.330 106 F C 1.061 176.859 175.800 -0.003 0.000 1.082 106 F CA -0.267 57.760 58.000 0.046 0.000 0.995 106 F CB 1.774 40.821 39.000 0.078 0.000 1.170 106 F HN 0.621 nan 8.300 nan 0.000 0.478 107 G N 0.366 109.287 108.800 0.201 0.000 2.616 107 G HA2 0.363 4.301 3.960 -0.036 0.000 0.268 107 G HA3 0.363 4.301 3.960 -0.036 0.000 0.268 107 G C 0.979 175.960 174.900 0.136 0.000 1.213 107 G CA -0.249 44.914 45.100 0.105 0.000 0.926 107 G HN 0.913 nan 8.290 nan 0.000 0.523 108 G N -1.387 107.473 108.800 0.100 0.000 2.598 108 G HA2 0.453 4.392 3.960 -0.036 0.000 0.215 108 G HA3 0.453 4.392 3.960 -0.036 0.000 0.215 108 G C 1.008 175.971 174.900 0.105 0.000 1.131 108 G CA 0.982 46.136 45.100 0.090 0.000 0.785 108 G HN 1.993 nan 8.290 nan 0.000 0.539 109 G N -1.802 107.087 108.800 0.148 0.000 2.719 109 G HA2 0.129 4.068 3.960 -0.036 0.000 0.686 109 G HA3 0.129 4.068 3.960 -0.036 0.000 0.686 109 G C -0.553 174.466 174.900 0.197 0.000 1.201 109 G CA -0.343 44.867 45.100 0.182 0.000 0.768 109 G HN 0.632 nan 8.290 nan 0.000 0.629 110 T N 2.690 117.403 114.554 0.264 0.000 2.847 110 T HA 0.470 4.799 4.350 -0.036 0.000 0.291 110 T C 0.233 175.092 174.700 0.265 0.000 0.998 110 T CA -0.702 61.554 62.100 0.260 0.000 0.967 110 T CB 1.271 70.323 68.868 0.306 0.000 0.954 110 T HN 0.611 nan 8.240 nan 0.000 0.441 111 K N 2.479 122.997 120.400 0.198 0.000 2.338 111 K HA 0.348 4.647 4.320 -0.036 0.000 0.290 111 K C -0.427 176.311 176.600 0.229 0.000 1.069 111 K CA -0.369 56.024 56.287 0.177 0.000 0.941 111 K CB 0.761 33.335 32.500 0.122 0.000 1.023 111 K HN 0.302 nan 8.250 nan 0.000 0.477 112 V N 4.513 124.589 119.914 0.271 0.000 2.284 112 V HA 0.043 4.142 4.120 -0.036 0.000 0.260 112 V C 0.043 176.282 176.094 0.242 0.000 1.084 112 V CA -0.400 62.076 62.300 0.293 0.000 0.894 112 V CB 0.677 32.678 31.823 0.297 0.000 1.119 112 V HN 0.731 nan 8.190 nan 0.000 0.484 113 T N 4.644 119.343 114.554 0.241 0.000 2.869 113 T HA 0.528 4.856 4.350 -0.036 0.000 0.295 113 T C 0.193 175.023 174.700 0.217 0.000 0.987 113 T CA -0.117 62.088 62.100 0.175 0.000 1.109 113 T CB 1.670 70.611 68.868 0.122 0.000 0.932 113 T HN 0.320 nan 8.240 nan 0.000 0.518 114 V N 0.000 120.006 119.914 0.154 0.000 2.409 114 V HA 0.000 4.099 4.120 -0.036 0.000 0.244 114 V CA 0.000 62.390 62.300 0.150 0.000 1.235 114 V CB 0.000 31.889 31.823 0.110 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556