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 1h5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDQVEQSPSA LSLHEGTDSA LRcNFTTTMR SVQWFRQNSR GSLISLFYLA DATA SEQUENCE SGTKENGRLK SAFDSERARY STLHIRDAQL EDSGTYFcAA EASSGSWQLI DATA SEQUENCE FGSGTQLTVM PVT 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 D N 0.725 121.151 120.400 0.043 0.000 1.434 2 D HA -0.073 4.568 4.640 0.001 0.000 0.279 2 D C 1.599 177.933 176.300 0.057 0.000 1.198 2 D CA 0.650 54.678 54.000 0.048 0.000 1.010 2 D CB 0.567 41.400 40.800 0.056 0.000 1.776 2 D HN 0.481 nan 8.370 nan 0.000 0.555 3 Q N -0.960 118.881 119.800 0.069 0.000 2.391 3 Q HA 0.203 4.543 4.340 0.001 0.000 0.243 3 Q C -0.471 175.618 176.000 0.148 0.000 0.874 3 Q CA 0.138 55.993 55.803 0.086 0.000 0.950 3 Q CB 1.806 30.574 28.738 0.049 0.000 1.103 3 Q HN 0.036 nan 8.270 nan 0.000 0.544 4 V N 1.555 121.552 119.914 0.139 0.000 2.524 4 V HA 0.322 4.443 4.120 0.001 0.000 0.297 4 V C -1.050 175.117 176.094 0.121 0.000 1.035 4 V CA -0.677 61.737 62.300 0.189 0.000 0.867 4 V CB 1.904 33.836 31.823 0.182 0.000 1.004 4 V HN 0.114 nan 8.190 nan 0.000 0.426 5 E N 3.769 124.019 120.200 0.083 0.000 2.224 5 E HA 0.516 4.866 4.350 0.001 0.000 0.265 5 E C -0.968 175.651 176.600 0.033 0.000 0.878 5 E CA -0.599 55.835 56.400 0.055 0.000 0.759 5 E CB 1.879 31.602 29.700 0.039 0.000 1.164 5 E HN 0.712 nan 8.360 nan 0.000 0.414 6 Q N 1.348 121.177 119.800 0.048 0.000 2.227 6 Q HA 0.477 4.817 4.340 0.001 0.000 0.245 6 Q C -0.956 175.075 176.000 0.052 0.000 0.926 6 Q CA -0.598 55.241 55.803 0.060 0.000 0.895 6 Q CB 1.860 30.643 28.738 0.075 0.000 1.230 6 Q HN 0.596 nan 8.270 nan 0.000 0.450 7 S N 0.561 116.303 115.700 0.069 0.000 2.543 7 S HA 0.622 5.092 4.470 0.001 0.000 0.271 7 S C -2.867 171.766 174.600 0.055 0.000 1.148 7 S CA -1.366 56.860 58.200 0.043 0.000 0.914 7 S CB 2.162 65.374 63.200 0.020 0.000 1.096 7 S HN 0.327 nan 8.310 nan 0.000 0.471 8 P HA 0.400 nan 4.420 nan 0.000 0.282 8 P C 0.304 177.613 177.300 0.013 0.000 1.287 8 P CA -0.560 62.547 63.100 0.011 0.000 0.792 8 P CB 0.824 32.521 31.700 -0.005 0.000 1.163 9 S N -1.019 114.684 115.700 0.005 0.000 2.446 9 S HA 0.261 4.731 4.470 0.001 0.000 0.225 9 S C 0.889 175.488 174.600 -0.002 0.000 1.016 9 S CA 0.860 59.061 58.200 0.001 0.000 0.943 9 S CB -0.256 62.945 63.200 0.003 0.000 0.786 9 S HN 0.805 nan 8.310 nan 0.000 0.508 10 A N 0.665 123.484 122.820 -0.002 0.000 2.608 10 A HA 0.750 5.071 4.320 0.001 0.000 0.292 10 A C -1.680 175.897 177.584 -0.011 0.000 1.066 10 A CA -0.950 51.086 52.037 -0.001 0.000 0.676 10 A CB 0.966 19.967 19.000 0.001 0.000 1.277 10 A HN 0.492 nan 8.150 nan 0.000 0.413 11 L N -1.887 119.328 121.223 -0.014 0.000 2.612 11 L HA 0.897 5.238 4.340 0.001 0.000 0.256 11 L C -1.098 175.751 176.870 -0.035 0.000 0.949 11 L CA -0.537 54.284 54.840 -0.032 0.000 0.867 11 L CB 1.896 43.928 42.059 -0.045 0.000 1.417 11 L HN 0.508 nan 8.230 nan 0.000 0.414 12 S N 3.363 119.030 115.700 -0.055 0.000 2.502 12 S HA 0.877 5.348 4.470 0.001 0.000 0.304 12 S C -0.678 173.850 174.600 -0.120 0.000 1.097 12 S CA -0.722 57.438 58.200 -0.066 0.000 1.045 12 S CB 1.642 64.804 63.200 -0.064 0.000 1.019 12 S HN 0.787 nan 8.310 nan 0.000 0.481 13 L N 0.507 121.661 121.223 -0.115 0.000 2.376 13 L HA 0.699 5.040 4.340 0.001 0.000 0.258 13 L C -1.064 175.743 176.870 -0.106 0.000 1.013 13 L CA -1.123 53.621 54.840 -0.161 0.000 0.822 13 L CB 1.344 43.346 42.059 -0.095 0.000 1.388 13 L HN 0.591 nan 8.230 nan 0.000 0.413 14 H N 0.296 119.360 119.070 -0.010 0.000 2.652 14 H HA 0.149 4.706 4.556 0.002 0.000 0.349 14 H C -0.298 175.027 175.328 -0.006 0.000 1.099 14 H CA -0.233 55.812 56.048 -0.006 0.000 1.417 14 H CB 1.225 30.983 29.762 -0.007 0.000 1.457 14 H HN 0.669 nan 8.280 nan 0.000 0.568 15 E N 1.596 121.879 120.200 0.140 0.000 2.568 15 E HA -0.086 4.265 4.350 0.001 0.000 0.262 15 E C 0.872 177.506 176.600 0.058 0.000 0.961 15 E CA 0.978 57.421 56.400 0.072 0.000 0.945 15 E CB 0.106 29.836 29.700 0.051 0.000 0.924 15 E HN 0.943 nan 8.360 nan 0.000 0.467 16 G N 2.934 111.756 108.800 0.037 0.000 2.217 16 G HA2 -0.317 3.644 3.960 0.001 0.000 0.246 16 G HA3 -0.317 3.644 3.960 0.001 0.000 0.246 16 G C 0.423 175.334 174.900 0.019 0.000 0.990 16 G CA 0.564 45.678 45.100 0.024 0.000 0.627 16 G HN 0.862 nan 8.290 nan 0.000 0.522 17 T N -1.044 113.525 114.554 0.025 0.000 2.824 17 T HA 0.626 4.977 4.350 0.001 0.000 0.277 17 T C -0.574 174.113 174.700 -0.022 0.000 0.975 17 T CA 0.091 62.194 62.100 0.006 0.000 0.966 17 T CB 2.138 71.015 68.868 0.014 0.000 1.054 17 T HN 0.058 nan 8.240 nan 0.000 0.533 18 D N -0.152 120.221 120.400 -0.044 0.000 2.340 18 D HA 0.778 5.418 4.640 0.001 0.000 0.240 18 D C -0.622 175.619 176.300 -0.100 0.000 1.001 18 D CA -0.377 53.579 54.000 -0.074 0.000 0.888 18 D CB 1.928 42.675 40.800 -0.089 0.000 1.310 18 D HN 0.603 nan 8.370 nan 0.000 0.474 19 S N -0.719 114.906 115.700 -0.126 0.000 2.643 19 S HA 0.862 5.333 4.470 0.001 0.000 0.270 19 S C -1.891 172.614 174.600 -0.158 0.000 1.166 19 S CA -0.554 57.565 58.200 -0.136 0.000 0.815 19 S CB 1.340 64.473 63.200 -0.112 0.000 1.139 19 S HN 0.563 nan 8.310 nan 0.000 0.472 20 A N 1.341 124.083 122.820 -0.131 0.000 2.486 20 A HA 0.819 5.139 4.320 0.001 0.000 0.300 20 A C -2.007 175.539 177.584 -0.064 0.000 1.048 20 A CA -0.427 51.564 52.037 -0.076 0.000 0.696 20 A CB 1.053 20.047 19.000 -0.010 0.000 1.278 20 A HN 0.547 nan 8.150 nan 0.000 0.405 21 L N 1.200 122.358 121.223 -0.107 0.000 2.331 21 L HA 0.688 5.029 4.340 0.001 0.000 0.275 21 L C 0.443 177.380 176.870 0.111 0.000 1.022 21 L CA 0.026 54.850 54.840 -0.027 0.000 0.812 21 L CB 1.583 43.600 42.059 -0.069 0.000 1.257 21 L HN 0.800 nan 8.230 nan 0.000 0.435 22 R N 0.698 121.340 120.500 0.238 0.000 2.670 22 R HA 0.624 4.965 4.340 0.001 0.000 0.289 22 R C -1.453 175.023 176.300 0.294 0.000 0.965 22 R CA -0.548 55.725 56.100 0.289 0.000 0.899 22 R CB 1.900 32.296 30.300 0.160 0.000 1.173 22 R HN 0.569 nan 8.270 nan 0.000 0.456 23 c N 3.075 121.798 118.600 0.206 0.000 2.321 23 c HA 0.402 4.973 4.570 0.001 0.000 0.323 23 c C -0.657 173.144 174.090 -0.481 0.000 1.191 23 c CA -0.741 55.523 56.329 -0.108 0.000 1.455 23 c CB -0.470 41.896 42.510 -0.239 0.000 2.083 23 c HN 0.824 nan 8.230 nan 0.000 0.442 24 N N 3.764 122.259 118.700 -0.341 0.000 2.438 24 N HA 0.642 5.383 4.740 0.001 0.000 0.282 24 N C -1.138 174.188 175.510 -0.307 0.000 1.037 24 N CA -0.170 52.647 53.050 -0.389 0.000 0.942 24 N CB 0.528 38.930 38.487 -0.143 0.000 1.136 24 N HN 0.546 nan 8.380 nan 0.000 0.481 25 F N 0.194 120.198 119.950 0.090 0.000 2.469 25 F HA 0.274 4.801 4.527 0.001 0.000 0.332 25 F C 1.615 177.447 175.800 0.054 0.000 1.103 25 F CA -1.092 56.942 58.000 0.057 0.000 0.979 25 F CB 1.875 40.916 39.000 0.069 0.000 1.137 25 F HN 0.487 nan 8.300 nan 0.000 0.463 26 T N -2.445 112.237 114.554 0.213 0.000 3.194 26 T HA 0.155 4.505 4.350 0.001 0.000 0.251 26 T C 0.288 175.059 174.700 0.118 0.000 1.132 26 T CA 0.299 62.473 62.100 0.123 0.000 1.028 26 T CB -0.271 68.647 68.868 0.083 0.000 0.976 26 T HN 0.731 nan 8.240 nan 0.000 0.535 27 T N 0.005 114.659 114.554 0.168 0.000 2.722 27 T HA 0.329 4.679 4.350 0.001 0.000 0.314 27 T C -1.122 173.668 174.700 0.149 0.000 1.675 27 T CA -0.578 61.594 62.100 0.120 0.000 1.003 27 T CB 1.158 70.063 68.868 0.062 0.000 1.602 27 T HN 0.105 nan 8.240 nan 0.000 0.496 28 T N 3.906 118.518 114.554 0.096 0.000 2.940 28 T HA 0.414 4.765 4.350 0.001 0.000 0.309 28 T C -0.073 174.637 174.700 0.017 0.000 1.056 28 T CA -0.064 62.087 62.100 0.085 0.000 1.137 28 T CB -0.001 68.888 68.868 0.035 0.000 0.976 28 T HN 0.404 nan 8.240 nan 0.000 0.547 29 M N 2.245 121.855 119.600 0.017 0.000 2.530 29 M HA 0.425 4.905 4.480 0.001 0.000 0.307 29 M C 0.838 177.165 176.300 0.045 0.000 1.161 29 M CA -0.937 54.296 55.300 -0.112 0.000 0.903 29 M CB 2.099 34.367 32.600 -0.553 0.000 1.711 29 M HN 0.428 nan 8.290 nan 0.000 0.451 30 R N 1.344 121.834 120.500 -0.017 0.000 2.073 30 R HA 0.061 4.401 4.340 0.001 0.000 0.229 30 R C 0.412 176.790 176.300 0.130 0.000 1.120 30 R CA 1.079 57.200 56.100 0.036 0.000 0.967 30 R CB 0.290 30.589 30.300 -0.001 0.000 0.862 30 R HN 0.849 nan 8.270 nan 0.000 0.436 31 S N -2.481 113.213 115.700 -0.009 0.000 2.638 31 S HA 0.631 5.101 4.470 0.001 0.000 0.274 31 S C -1.279 173.016 174.600 -0.509 0.000 1.157 31 S CA -0.832 57.265 58.200 -0.171 0.000 0.826 31 S CB 1.877 64.907 63.200 -0.284 0.000 1.139 31 S HN -0.072 nan 8.310 nan 0.000 0.474 32 V N 0.521 120.014 119.914 -0.702 0.000 2.925 32 V HA 0.669 4.790 4.120 0.001 0.000 0.311 32 V C -1.957 173.839 176.094 -0.496 0.000 1.104 32 V CA -0.397 61.503 62.300 -0.666 0.000 0.954 32 V CB 2.092 33.424 31.823 -0.819 0.000 1.022 32 V HN 1.060 nan 8.190 nan 0.000 0.427 33 Q N 4.324 123.867 119.800 -0.428 0.000 2.347 33 Q HA 0.494 4.835 4.340 0.001 0.000 0.271 33 Q C -1.965 173.727 176.000 -0.513 0.000 1.064 33 Q CA -0.310 55.263 55.803 -0.383 0.000 0.800 33 Q CB 2.936 31.457 28.738 -0.361 0.000 1.304 33 Q HN 0.732 nan 8.270 nan 0.000 0.438 34 W N 1.983 123.091 121.300 -0.320 0.000 2.606 34 W HA 0.640 5.301 4.660 0.002 0.000 0.332 34 W C -0.901 175.482 176.519 -0.227 0.000 1.052 34 W CA -0.252 57.054 57.345 -0.064 0.000 1.223 34 W CB 1.146 30.701 29.460 0.159 0.000 1.383 34 W HN 0.490 nan 8.180 nan 0.000 0.524 35 F N 1.345 121.589 119.950 0.490 0.000 2.613 35 F HA 0.588 5.115 4.527 0.001 0.000 0.314 35 F C -0.185 175.779 175.800 0.273 0.000 1.075 35 F CA -1.559 56.638 58.000 0.327 0.000 0.945 35 F CB 1.918 41.081 39.000 0.271 0.000 1.310 35 F HN 0.101 nan 8.300 nan 0.000 0.467 36 R N 1.712 122.370 120.500 0.264 0.000 2.513 36 R HA 0.357 4.698 4.340 0.001 0.000 0.301 36 R C -1.110 175.201 176.300 0.018 0.000 0.968 36 R CA -0.647 55.365 56.100 -0.146 0.000 0.872 36 R CB 1.785 31.840 30.300 -0.408 0.000 1.177 36 R HN 0.876 nan 8.270 nan 0.000 0.444 37 Q N 3.375 123.206 119.800 0.052 0.000 2.304 37 Q HA 0.073 4.414 4.340 0.001 0.000 0.260 37 Q C -0.513 175.494 176.000 0.012 0.000 0.965 37 Q CA -0.471 55.375 55.803 0.072 0.000 0.898 37 Q CB 0.778 29.620 28.738 0.174 0.000 1.196 37 Q HN 0.708 nan 8.270 nan 0.000 0.402 38 N N 0.866 119.571 118.700 0.010 0.000 2.448 38 N HA 0.044 4.784 4.740 0.001 0.000 0.274 38 N C 0.521 176.036 175.510 0.008 0.000 1.239 38 N CA 0.075 53.128 53.050 0.004 0.000 0.982 38 N CB 0.390 38.881 38.487 0.006 0.000 1.199 38 N HN 0.604 nan 8.380 nan 0.000 0.576 39 S N -0.729 114.976 115.700 0.008 0.000 2.442 39 S HA -0.139 4.332 4.470 0.001 0.000 0.236 39 S C 1.254 175.857 174.600 0.004 0.000 1.007 39 S CA 0.558 58.764 58.200 0.010 0.000 0.965 39 S CB -0.453 62.753 63.200 0.010 0.000 0.773 39 S HN 0.613 nan 8.310 nan 0.000 0.504 40 R N 0.862 121.361 120.500 -0.001 0.000 2.299 40 R HA 0.278 4.619 4.340 0.001 0.000 0.197 40 R C 1.705 177.994 176.300 -0.018 0.000 0.971 40 R CA 0.449 56.543 56.100 -0.009 0.000 1.030 40 R CB -0.336 29.958 30.300 -0.010 0.000 0.932 40 R HN 0.598 nan 8.270 nan 0.000 0.477 41 G N 0.519 109.309 108.800 -0.017 0.000 2.176 41 G HA2 -0.264 3.696 3.960 0.001 0.000 0.232 41 G HA3 -0.264 3.696 3.960 0.001 0.000 0.232 41 G C 0.128 174.988 174.900 -0.067 0.000 0.986 41 G CA 0.031 45.111 45.100 -0.034 0.000 0.643 41 G HN 0.302 nan 8.290 nan 0.000 0.522 42 S N 0.466 116.135 115.700 -0.051 0.000 2.565 42 S HA 0.565 5.036 4.470 0.001 0.000 0.276 42 S C 0.599 175.164 174.600 -0.059 0.000 1.326 42 S CA -0.247 57.914 58.200 -0.066 0.000 1.045 42 S CB 1.056 64.238 63.200 -0.030 0.000 0.918 42 S HN 0.404 nan 8.310 nan 0.000 0.505 43 L N 4.006 125.161 121.223 -0.115 0.000 2.282 43 L HA 0.332 4.673 4.340 0.001 0.000 0.287 43 L C -0.489 176.471 176.870 0.151 0.000 1.075 43 L CA -0.497 54.294 54.840 -0.082 0.000 0.839 43 L CB 0.058 41.834 42.059 -0.471 0.000 1.219 43 L HN 0.427 nan 8.230 nan 0.000 0.434 44 I N 2.162 122.861 120.570 0.214 0.000 2.352 44 I HA 0.060 4.230 4.170 0.001 0.000 0.290 44 I C 0.921 177.239 176.117 0.334 0.000 1.036 44 I CA 0.241 61.676 61.300 0.225 0.000 1.336 44 I CB 1.370 39.432 38.000 0.104 0.000 1.407 44 I HN 0.495 nan 8.210 nan 0.000 0.497 45 S N 5.956 121.835 115.700 0.299 0.000 2.533 45 S HA 0.257 4.728 4.470 0.001 0.000 0.282 45 S C 1.088 175.655 174.600 -0.054 0.000 1.304 45 S CA -0.241 57.983 58.200 0.040 0.000 1.063 45 S CB 0.397 63.594 63.200 -0.005 0.000 0.881 45 S HN 0.502 nan 8.310 nan 0.000 0.493 46 L N 4.080 125.237 121.223 -0.110 0.000 2.445 46 L HA 0.455 4.796 4.340 0.001 0.000 0.207 46 L C -0.435 176.049 176.870 -0.642 0.000 1.053 46 L CA 0.237 54.905 54.840 -0.286 0.000 0.841 46 L CB 0.114 42.130 42.059 -0.071 0.000 1.074 46 L HN 0.548 nan 8.230 nan 0.000 0.479 47 F N -2.012 117.960 119.950 0.037 0.000 2.641 47 F HA 0.378 4.905 4.527 0.001 0.000 0.308 47 F C -1.003 174.820 175.800 0.038 0.000 1.105 47 F CA -0.871 57.164 58.000 0.058 0.000 0.964 47 F CB 1.848 40.894 39.000 0.078 0.000 1.294 47 F HN -0.288 nan 8.300 nan 0.000 0.442 48 Y N 3.829 124.226 120.300 0.161 0.000 2.331 48 Y HA 0.787 5.337 4.550 0.001 0.000 0.334 48 Y C -1.900 174.055 175.900 0.091 0.000 0.960 48 Y CA -0.992 57.135 58.100 0.045 0.000 1.130 48 Y CB 1.152 39.620 38.460 0.013 0.000 1.164 48 Y HN 0.538 nan 8.280 nan 0.000 0.458 49 L N 6.165 127.064 121.223 -0.539 0.000 2.409 49 L HA 0.596 4.937 4.340 0.001 0.000 0.272 49 L C 0.159 176.851 176.870 -0.297 0.000 0.980 49 L CA -0.552 54.115 54.840 -0.289 0.000 0.826 49 L CB 2.263 44.274 42.059 -0.081 0.000 1.268 49 L HN 0.860 nan 8.230 nan 0.000 0.407 50 A N 2.090 124.862 122.820 -0.079 0.000 2.140 50 A HA 0.450 4.771 4.320 0.001 0.000 0.209 50 A C 0.501 178.189 177.584 0.172 0.000 1.181 50 A CA 0.768 52.848 52.037 0.071 0.000 0.824 50 A CB 0.261 19.297 19.000 0.060 0.000 0.879 50 A HN 0.739 nan 8.150 nan 0.000 0.480 51 S N -4.302 111.484 115.700 0.142 0.000 2.688 51 S HA 0.538 5.008 4.470 0.001 0.000 0.266 51 S C 0.375 174.986 174.600 0.018 0.000 1.061 51 S CA 0.127 58.323 58.200 -0.006 0.000 0.844 51 S CB 0.066 63.206 63.200 -0.100 0.000 1.103 51 S HN 2.159 nan 8.310 nan 0.000 0.471 52 G N 0.657 109.435 108.800 -0.035 0.000 2.528 52 G HA2 0.132 4.093 3.960 0.001 0.000 0.262 52 G HA3 0.132 4.093 3.960 0.001 0.000 0.262 52 G C -0.171 174.706 174.900 -0.037 0.000 1.200 52 G CA 0.202 45.282 45.100 -0.034 0.000 0.951 52 G HN 1.916 nan 8.290 nan 0.000 0.566 53 T N 0.768 115.288 114.554 -0.055 0.000 2.900 53 T HA 0.678 5.029 4.350 0.001 0.000 0.303 53 T C -0.651 173.984 174.700 -0.108 0.000 1.142 53 T CA -0.630 61.403 62.100 -0.112 0.000 1.007 53 T CB 2.150 70.944 68.868 -0.122 0.000 1.156 53 T HN 0.696 nan 8.240 nan 0.000 0.490 54 K N 1.325 121.598 120.400 -0.210 0.000 2.464 54 K HA 0.566 4.887 4.320 0.001 0.000 0.253 54 K C -1.107 175.343 176.600 -0.251 0.000 0.933 54 K CA -0.763 55.433 56.287 -0.151 0.000 0.801 54 K CB 2.921 35.390 32.500 -0.051 0.000 1.271 54 K HN 0.645 nan 8.250 nan 0.000 0.430 55 E N 2.051 122.252 120.200 0.003 0.000 2.272 55 E HA 0.269 4.619 4.350 0.001 0.000 0.269 55 E C -1.709 175.040 176.600 0.249 0.000 0.877 55 E CA -0.627 55.815 56.400 0.069 0.000 0.755 55 E CB 1.697 31.408 29.700 0.019 0.000 1.192 55 E HN 0.614 nan 8.360 nan 0.000 0.422 56 N N 3.703 122.601 118.700 0.330 0.000 2.629 56 N HA 0.346 5.086 4.740 0.001 0.000 0.277 56 N C -0.001 175.600 175.510 0.152 0.000 1.188 56 N CA 0.295 53.476 53.050 0.219 0.000 0.835 56 N CB 0.988 39.566 38.487 0.151 0.000 1.420 56 N HN 0.821 nan 8.380 nan 0.000 0.542 57 G N 2.838 111.695 108.800 0.095 0.000 2.556 57 G HA2 -0.355 3.606 3.960 0.001 0.000 0.283 57 G HA3 -0.355 3.606 3.960 0.001 0.000 0.283 57 G C 0.420 175.365 174.900 0.075 0.000 1.177 57 G CA 0.068 45.211 45.100 0.071 0.000 0.978 57 G HN 0.646 nan 8.290 nan 0.000 0.554 58 R N -0.089 120.454 120.500 0.071 0.000 2.310 58 R HA 0.340 4.680 4.340 0.001 0.000 0.202 58 R C 0.705 177.049 176.300 0.074 0.000 0.933 58 R CA 0.047 56.183 56.100 0.060 0.000 1.054 58 R CB -0.092 30.235 30.300 0.046 0.000 0.985 58 R HN 0.347 nan 8.270 nan 0.000 0.489 59 L N 0.977 122.279 121.223 0.132 0.000 2.309 59 L HA 0.406 4.746 4.340 0.001 0.000 0.282 59 L C -0.237 176.713 176.870 0.133 0.000 1.036 59 L CA -0.585 54.361 54.840 0.176 0.000 0.806 59 L CB 1.566 43.833 42.059 0.347 0.000 1.220 59 L HN -0.118 nan 8.230 nan 0.000 0.429 60 K N 1.902 122.247 120.400 -0.093 0.000 2.535 60 K HA 0.446 4.767 4.320 0.001 0.000 0.250 60 K C -1.442 174.792 176.600 -0.610 0.000 0.948 60 K CA -0.280 55.812 56.287 -0.324 0.000 0.796 60 K CB 2.185 34.591 32.500 -0.156 0.000 1.216 60 K HN 0.544 nan 8.250 nan 0.000 0.432 61 S N 2.117 117.269 115.700 -0.912 0.000 2.578 61 S HA 0.884 5.354 4.470 0.001 0.000 0.301 61 S C -1.533 172.756 174.600 -0.517 0.000 1.091 61 S CA -0.467 57.254 58.200 -0.800 0.000 1.032 61 S CB 1.557 64.209 63.200 -0.913 0.000 1.064 61 S HN 0.693 nan 8.310 nan 0.000 0.508 62 A N 3.219 125.816 122.820 -0.371 0.000 2.455 62 A HA 0.697 5.017 4.320 0.001 0.000 0.300 62 A C -0.647 176.911 177.584 -0.044 0.000 1.040 62 A CA -0.622 51.284 52.037 -0.218 0.000 0.697 62 A CB 0.742 19.573 19.000 -0.282 0.000 1.265 62 A HN 1.003 nan 8.150 nan 0.000 0.407 63 F N 0.976 120.822 119.950 -0.175 0.000 2.746 63 F HA 0.136 4.664 4.527 0.001 0.000 0.313 63 F C 0.521 176.223 175.800 -0.163 0.000 1.095 63 F CA -0.274 57.645 58.000 -0.135 0.000 1.224 63 F CB 0.417 39.369 39.000 -0.081 0.000 1.060 63 F HN 0.817 nan 8.300 nan 0.000 0.584 64 D N 1.845 122.209 120.400 -0.060 0.000 2.488 64 D HA 0.289 4.929 4.640 0.001 0.000 0.238 64 D C 0.048 176.248 176.300 -0.167 0.000 1.138 64 D CA 0.672 54.588 54.000 -0.141 0.000 0.873 64 D CB 1.231 41.972 40.800 -0.097 0.000 1.183 64 D HN 0.283 nan 8.370 nan 0.000 0.458 65 S N 1.091 116.704 115.700 -0.146 0.000 3.675 65 S HA 0.070 4.541 4.470 0.001 0.000 0.283 65 S C -0.266 174.339 174.600 0.008 0.000 1.163 65 S CA -0.921 57.237 58.200 -0.070 0.000 1.517 65 S CB -0.132 62.941 63.200 -0.213 0.000 1.619 65 S HN 0.359 nan 8.310 nan 0.000 0.352 66 E N 1.944 122.206 120.200 0.103 0.000 2.301 66 E HA 0.294 4.644 4.350 0.001 0.000 0.195 66 E C -0.374 176.243 176.600 0.027 0.000 1.171 66 E CA -0.044 56.407 56.400 0.084 0.000 1.142 66 E CB -0.726 29.057 29.700 0.138 0.000 1.218 66 E HN 0.535 nan 8.360 nan 0.000 0.448 67 R N -0.576 119.894 120.500 -0.050 0.000 3.390 67 R HA -0.172 4.169 4.340 0.001 0.000 0.280 67 R C 0.061 176.287 176.300 -0.123 0.000 1.126 67 R CA 0.428 56.464 56.100 -0.108 0.000 0.757 67 R CB -2.645 27.621 30.300 -0.056 0.000 1.296 67 R HN 0.304 nan 8.270 nan 0.000 0.431 68 A N -0.492 122.225 122.820 -0.171 0.000 3.395 68 A HA -0.186 4.135 4.320 0.001 0.000 0.256 68 A C 0.911 178.728 177.584 0.388 0.000 1.332 68 A CA 1.028 53.059 52.037 -0.009 0.000 0.769 68 A CB -1.135 17.809 19.000 -0.093 0.000 1.016 68 A HN 0.601 nan 8.150 nan 0.000 0.503 69 R N -0.915 119.824 120.500 0.397 0.000 2.250 69 R HA 0.414 4.754 4.340 0.001 0.000 0.194 69 R C 0.381 176.903 176.300 0.369 0.000 0.927 69 R CA 1.529 57.876 56.100 0.411 0.000 1.052 69 R CB 0.374 30.857 30.300 0.304 0.000 1.055 69 R HN 1.417 nan 8.270 nan 0.000 0.537 70 Y N -3.289 117.056 120.300 0.074 0.000 2.677 70 Y HA 0.590 5.141 4.550 0.001 0.000 0.334 70 Y C -1.424 174.503 175.900 0.044 0.000 1.196 70 Y CA -1.583 56.322 58.100 -0.324 0.000 1.059 70 Y CB 0.804 39.126 38.460 -0.230 0.000 1.315 70 Y HN -0.171 nan 8.280 nan 0.000 0.455 71 S N 0.649 116.264 115.700 -0.143 0.000 2.599 71 S HA 0.889 5.359 4.470 0.001 0.000 0.287 71 S C -1.133 173.584 174.600 0.195 0.000 1.105 71 S CA 0.092 58.305 58.200 0.023 0.000 0.899 71 S CB 1.508 64.783 63.200 0.126 0.000 1.100 71 S HN 1.413 nan 8.310 nan 0.000 0.482 72 T N 1.080 115.670 114.554 0.061 0.000 2.900 72 T HA 0.720 5.071 4.350 0.001 0.000 0.295 72 T C -1.304 173.109 174.700 -0.478 0.000 1.044 72 T CA -0.763 61.306 62.100 -0.052 0.000 0.995 72 T CB 1.396 70.233 68.868 -0.053 0.000 1.072 72 T HN 0.550 nan 8.240 nan 0.000 0.473 73 L N 2.299 123.078 121.223 -0.740 0.000 2.343 73 L HA 0.497 4.838 4.340 0.001 0.000 0.278 73 L C -0.923 175.711 176.870 -0.394 0.000 0.996 73 L CA -0.449 53.817 54.840 -0.957 0.000 0.831 73 L CB 0.915 41.969 42.059 -1.676 0.000 1.232 73 L HN 0.878 nan 8.230 nan 0.000 0.413 74 H N 5.810 124.657 119.070 -0.373 0.000 2.517 74 H HA 0.525 5.082 4.556 0.001 0.000 0.317 74 H C -0.697 174.516 175.328 -0.190 0.000 1.080 74 H CA -0.781 55.124 56.048 -0.239 0.000 1.301 74 H CB 1.654 31.310 29.762 -0.177 0.000 1.425 74 H HN 0.486 nan 8.280 nan 0.000 0.471 75 I N 5.071 125.606 120.570 -0.059 0.000 2.382 75 I HA 0.275 4.446 4.170 0.001 0.000 0.286 75 I C -0.213 175.875 176.117 -0.049 0.000 1.002 75 I CA -0.641 60.622 61.300 -0.062 0.000 1.135 75 I CB 1.056 38.984 38.000 -0.120 0.000 1.288 75 I HN 0.495 nan 8.210 nan 0.000 0.448 76 R N 3.372 123.861 120.500 -0.019 0.000 2.668 76 R HA 0.461 4.802 4.340 0.001 0.000 0.279 76 R C -0.415 175.882 176.300 -0.005 0.000 0.976 76 R CA -0.920 55.168 56.100 -0.021 0.000 0.978 76 R CB 1.024 31.316 30.300 -0.014 0.000 1.133 76 R HN 0.561 nan 8.270 nan 0.000 0.484 77 D N 0.774 121.170 120.400 -0.006 0.000 2.689 77 D HA -0.199 4.441 4.640 0.001 0.000 0.237 77 D C -0.537 175.771 176.300 0.012 0.000 1.148 77 D CA 0.830 54.833 54.000 0.005 0.000 0.656 77 D CB -0.619 40.186 40.800 0.009 0.000 1.050 77 D HN 0.870 nan 8.370 nan 0.000 0.426 78 A N 1.200 124.024 122.820 0.007 0.000 2.598 78 A HA 0.213 4.533 4.320 0.001 0.000 0.239 78 A C 0.651 178.253 177.584 0.030 0.000 1.032 78 A CA 0.485 52.531 52.037 0.015 0.000 0.760 78 A CB 0.335 19.337 19.000 0.004 0.000 0.946 78 A HN 0.334 nan 8.150 nan 0.000 0.512 79 Q N 1.597 121.421 119.800 0.039 0.000 2.348 79 Q HA 0.416 4.757 4.340 0.001 0.000 0.271 79 Q C 1.152 177.182 176.000 0.051 0.000 1.067 79 Q CA -0.750 55.078 55.803 0.042 0.000 0.839 79 Q CB 1.469 30.232 28.738 0.042 0.000 1.354 79 Q HN 0.712 nan 8.270 nan 0.000 0.447 80 L N 0.592 121.843 121.223 0.047 0.000 2.129 80 L HA -0.262 4.079 4.340 0.001 0.000 0.212 80 L C 1.969 178.874 176.870 0.058 0.000 1.087 80 L CA 1.857 56.727 54.840 0.050 0.000 0.757 80 L CB -0.377 41.707 42.059 0.042 0.000 0.896 80 L HN 0.747 nan 8.230 nan 0.000 0.434 81 E N -0.512 119.722 120.200 0.056 0.000 2.409 81 E HA -0.207 4.143 4.350 0.001 0.000 0.198 81 E C 0.989 177.641 176.600 0.087 0.000 1.024 81 E CA 1.050 57.486 56.400 0.060 0.000 0.861 81 E CB -0.226 29.503 29.700 0.050 0.000 0.788 81 E HN 0.480 nan 8.360 nan 0.000 0.521 82 D N 1.296 121.759 120.400 0.107 0.000 2.312 82 D HA -0.007 4.633 4.640 0.001 0.000 0.211 82 D C 0.244 176.684 176.300 0.234 0.000 0.964 82 D CA 0.393 54.499 54.000 0.176 0.000 0.877 82 D CB 0.011 40.897 40.800 0.143 0.000 0.924 82 D HN 0.029 nan 8.370 nan 0.000 0.515 83 S N 0.080 115.873 115.700 0.155 0.000 2.558 83 S HA 0.405 4.875 4.470 0.001 0.000 0.291 83 S C 0.783 175.480 174.600 0.163 0.000 1.306 83 S CA 0.414 58.709 58.200 0.157 0.000 1.056 83 S CB 1.103 64.360 63.200 0.095 0.000 0.836 83 S HN 0.455 nan 8.310 nan 0.000 0.504 84 G N 1.537 110.453 108.800 0.193 0.000 2.359 84 G HA2 0.326 4.287 3.960 0.001 0.000 0.293 84 G HA3 0.326 4.287 3.960 0.001 0.000 0.293 84 G C -1.305 173.679 174.900 0.139 0.000 1.300 84 G CA -0.978 44.181 45.100 0.099 0.000 0.888 84 G HN 0.613 nan 8.290 nan 0.000 0.541 85 T N 0.968 115.548 114.554 0.042 0.000 2.767 85 T HA 0.603 4.954 4.350 0.001 0.000 0.288 85 T C -1.070 173.626 174.700 -0.007 0.000 0.963 85 T CA 0.157 62.290 62.100 0.056 0.000 1.019 85 T CB 0.733 69.642 68.868 0.069 0.000 0.923 85 T HN 0.359 nan 8.240 nan 0.000 0.468 86 Y N 2.008 122.306 120.300 -0.003 0.000 2.387 86 Y HA 0.655 5.206 4.550 0.001 0.000 0.336 86 Y C -0.302 175.617 175.900 0.030 0.000 1.067 86 Y CA -1.309 56.896 58.100 0.176 0.000 1.114 86 Y CB 1.096 39.703 38.460 0.244 0.000 1.208 86 Y HN 0.551 nan 8.280 nan 0.000 0.458 87 F N 1.032 121.274 119.950 0.487 0.000 2.593 87 F HA 0.654 5.181 4.527 0.001 0.000 0.320 87 F C -0.401 175.617 175.800 0.363 0.000 1.060 87 F CA -1.036 57.193 58.000 0.382 0.000 0.940 87 F CB 1.675 40.853 39.000 0.298 0.000 1.268 87 F HN 0.497 nan 8.300 nan 0.000 0.475 88 c N 1.884 120.630 118.600 0.243 0.000 2.712 88 c HA 0.975 5.545 4.570 0.001 0.000 0.308 88 c C -1.079 172.956 174.090 -0.091 0.000 1.201 88 c CA -0.240 55.907 56.329 -0.302 0.000 1.554 88 c CB 0.408 42.255 42.510 -1.106 0.000 2.117 88 c HN 1.061 nan 8.230 nan 0.000 0.480 89 A N 2.970 125.656 122.820 -0.224 0.000 2.515 89 A HA 0.972 5.293 4.320 0.001 0.000 0.298 89 A C -0.851 176.498 177.584 -0.391 0.000 1.059 89 A CA 0.112 51.902 52.037 -0.412 0.000 0.698 89 A CB 1.434 19.959 19.000 -0.792 0.000 1.289 89 A HN 2.189 nan 8.150 nan 0.000 0.404 90 A N 1.008 123.582 122.820 -0.409 0.000 2.454 90 A HA 0.789 5.110 4.320 0.001 0.000 0.302 90 A C -0.788 176.584 177.584 -0.354 0.000 1.079 90 A CA -0.497 51.254 52.037 -0.476 0.000 0.731 90 A CB 1.154 19.676 19.000 -0.797 0.000 1.299 90 A HN 0.753 nan 8.150 nan 0.000 0.413 91 E N 0.539 120.561 120.200 -0.297 0.000 2.133 91 E HA 0.542 4.893 4.350 0.001 0.000 0.274 91 E C 0.442 176.932 176.600 -0.185 0.000 0.930 91 E CA -0.073 56.211 56.400 -0.192 0.000 0.770 91 E CB 1.770 31.410 29.700 -0.099 0.000 1.104 91 E HN 0.727 nan 8.360 nan 0.000 0.403 92 A N 2.711 125.431 122.820 -0.167 0.000 1.971 92 A HA 0.048 4.368 4.320 0.001 0.000 0.200 92 A C 1.502 179.022 177.584 -0.108 0.000 1.658 92 A CA 0.468 52.425 52.037 -0.133 0.000 0.962 92 A CB -0.271 18.651 19.000 -0.130 0.000 1.053 92 A HN 0.571 nan 8.150 nan 0.000 0.533 93 S N 1.281 116.903 115.700 -0.131 0.000 2.081 93 S HA 0.137 4.608 4.470 0.001 0.000 0.167 93 S C 1.479 175.995 174.600 -0.141 0.000 1.409 93 S CA 0.584 58.701 58.200 -0.139 0.000 2.079 93 S CB -1.145 61.944 63.200 -0.185 0.000 0.384 93 S HN 1.180 nan 8.310 nan 0.000 0.360 94 S N 1.144 116.721 115.700 -0.205 0.000 2.688 94 S HA 0.410 4.881 4.470 0.001 0.000 0.248 94 S C 0.755 175.292 174.600 -0.105 0.000 1.361 94 S CA -0.339 57.756 58.200 -0.175 0.000 0.979 94 S CB -1.322 61.690 63.200 -0.314 0.000 0.947 94 S HN 1.194 nan 8.310 nan 0.000 0.545 95 G N -0.824 107.955 108.800 -0.035 0.000 2.412 95 G HA2 0.466 4.426 3.960 0.001 0.000 0.318 95 G HA3 0.466 4.426 3.960 0.001 0.000 0.318 95 G C 0.731 175.675 174.900 0.074 0.000 1.146 95 G CA -0.020 45.100 45.100 0.033 0.000 0.882 95 G HN 1.663 nan 8.290 nan 0.000 0.501 96 S N 0.492 116.241 115.700 0.082 0.000 4.006 96 S HA -0.359 4.111 4.470 0.001 0.000 0.537 96 S C 1.120 175.807 174.600 0.145 0.000 0.960 96 S CA 1.819 60.086 58.200 0.111 0.000 3.417 96 S CB -1.962 61.308 63.200 0.116 0.000 2.317 96 S HN 2.007 nan 8.310 nan 0.000 0.469 97 W N 5.495 126.808 121.300 0.022 0.000 2.582 97 W HA 0.276 4.937 4.660 0.001 0.000 0.336 97 W C 0.706 177.241 176.519 0.025 0.000 1.152 97 W CA 1.059 58.420 57.345 0.027 0.000 1.347 97 W CB -0.770 28.701 29.460 0.019 0.000 1.173 97 W HN 1.210 nan 8.180 nan 0.000 0.575 98 Q N 3.081 122.773 119.800 -0.180 0.000 2.330 98 Q HA -0.182 4.159 4.340 0.001 0.000 0.321 98 Q C -1.659 174.236 176.000 -0.175 0.000 1.300 98 Q CA 0.277 55.856 55.803 -0.373 0.000 0.765 98 Q CB -1.150 27.040 28.738 -0.912 0.000 0.998 98 Q HN 0.697 nan 8.270 nan 0.000 0.329 99 L N 3.471 124.670 121.223 -0.041 0.000 2.332 99 L HA 0.716 5.057 4.340 0.001 0.000 0.269 99 L C 0.361 177.165 176.870 -0.110 0.000 1.016 99 L CA -1.189 53.562 54.840 -0.148 0.000 0.809 99 L CB 1.512 43.391 42.059 -0.301 0.000 1.280 99 L HN 0.382 nan 8.230 nan 0.000 0.447 100 I N 0.883 121.322 120.570 -0.218 0.000 2.389 100 I HA 0.344 4.514 4.170 0.001 0.000 0.288 100 I C -0.949 175.078 176.117 -0.150 0.000 0.999 100 I CA -0.270 60.987 61.300 -0.071 0.000 1.129 100 I CB 1.232 39.191 38.000 -0.068 0.000 1.288 100 I HN 0.253 nan 8.210 nan 0.000 0.444 101 F N 3.145 123.102 119.950 0.012 0.000 2.399 101 F HA 0.624 5.151 4.527 0.001 0.000 0.328 101 F C 1.190 177.049 175.800 0.097 0.000 1.084 101 F CA -0.391 57.640 58.000 0.050 0.000 1.053 101 F CB 1.296 40.303 39.000 0.012 0.000 1.209 101 F HN 0.417 nan 8.300 nan 0.000 0.502 102 G N -0.077 108.915 108.800 0.321 0.000 2.616 102 G HA2 0.238 4.198 3.960 0.001 0.000 0.268 102 G HA3 0.238 4.198 3.960 0.001 0.000 0.268 102 G C 0.650 175.741 174.900 0.318 0.000 1.213 102 G CA -0.342 44.899 45.100 0.235 0.000 0.926 102 G HN 0.643 nan 8.290 nan 0.000 0.523 103 S N -1.142 114.673 115.700 0.192 0.000 2.496 103 S HA 0.360 4.831 4.470 0.001 0.000 0.224 103 S C 1.024 175.672 174.600 0.079 0.000 0.996 103 S CA 1.231 59.542 58.200 0.185 0.000 0.927 103 S CB -0.690 62.571 63.200 0.102 0.000 0.774 103 S HN 2.082 nan 8.310 nan 0.000 0.524 104 G N -0.318 108.373 108.800 -0.183 0.000 2.674 104 G HA2 -0.032 3.929 3.960 0.001 0.000 0.686 104 G HA3 -0.032 3.929 3.960 0.001 0.000 0.686 104 G C -0.735 173.981 174.900 -0.307 0.000 1.195 104 G CA -0.538 44.111 45.100 -0.752 0.000 0.776 104 G HN 0.219 nan 8.290 nan 0.000 0.654 105 T N 1.436 115.850 114.554 -0.234 0.000 2.841 105 T HA 0.544 4.895 4.350 0.001 0.000 0.285 105 T C -0.076 174.635 174.700 0.018 0.000 0.991 105 T CA -0.372 61.706 62.100 -0.036 0.000 0.966 105 T CB 1.741 70.645 68.868 0.060 0.000 0.962 105 T HN 0.747 nan 8.240 nan 0.000 0.438 106 Q N 3.180 122.991 119.800 0.018 0.000 2.349 106 Q HA 0.537 4.878 4.340 0.001 0.000 0.254 106 Q C -1.185 174.858 176.000 0.071 0.000 0.980 106 Q CA -0.644 55.192 55.803 0.056 0.000 0.924 106 Q CB 0.455 29.211 28.738 0.031 0.000 1.209 106 Q HN 0.549 nan 8.270 nan 0.000 0.445 107 L N 3.751 125.054 121.223 0.133 0.000 2.282 107 L HA 0.634 4.975 4.340 0.001 0.000 0.288 107 L C -0.998 175.926 176.870 0.090 0.000 1.033 107 L CA 0.311 55.204 54.840 0.089 0.000 0.807 107 L CB 1.894 43.998 42.059 0.075 0.000 1.209 107 L HN 0.588 nan 8.230 nan 0.000 0.423 108 T N 4.827 119.407 114.554 0.043 0.000 2.809 108 T HA 0.538 4.889 4.350 0.001 0.000 0.284 108 T C -0.687 174.028 174.700 0.025 0.000 0.992 108 T CA -0.378 61.745 62.100 0.040 0.000 0.957 108 T CB 1.321 70.204 68.868 0.025 0.000 0.942 108 T HN 0.353 nan 8.240 nan 0.000 0.439 109 V N 5.308 125.246 119.914 0.041 0.000 2.394 109 V HA 0.478 4.599 4.120 0.001 0.000 0.282 109 V C 0.031 176.156 176.094 0.051 0.000 1.031 109 V CA -0.711 61.612 62.300 0.039 0.000 0.881 109 V CB 1.243 33.095 31.823 0.048 0.000 0.982 109 V HN 0.854 nan 8.190 nan 0.000 0.451 110 M N 7.520 127.162 119.600 0.070 0.000 2.363 110 M HA 0.461 4.942 4.480 0.001 0.000 0.343 110 M C -2.511 173.854 176.300 0.109 0.000 1.165 110 M CA -1.808 53.552 55.300 0.100 0.000 1.046 110 M CB 2.050 34.737 32.600 0.145 0.000 1.648 110 M HN 0.358 nan 8.290 nan 0.000 0.452 111 P HA 0.134 nan 4.420 nan 0.000 0.271 111 P C -0.523 176.789 177.300 0.020 0.000 1.218 111 P CA -0.220 62.906 63.100 0.042 0.000 0.780 111 P CB 1.050 32.767 31.700 0.029 0.000 0.901 112 V N 2.193 122.100 119.914 -0.012 0.000 6.585 112 V HA 0.183 4.304 4.120 0.001 0.000 0.233 112 V C 0.836 176.894 176.094 -0.060 0.000 1.619 112 V CA 0.204 62.460 62.300 -0.074 0.000 0.693 112 V CB -1.395 30.381 31.823 -0.079 0.000 1.526 112 V HN 0.796 nan 8.190 nan 0.000 0.354 113 T N 0.000 114.519 114.554 -0.059 0.000 3.816 113 T HA 0.000 4.351 4.350 0.001 0.000 0.228 113 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 113 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658