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 3njn_1_C DATA FIRST_RESID 3 DATA SEQUENCE APQGLAQFIK VNVTLENGEP VFIYTDANGQ VCQGDITVTQ AGTITYLLND DATA SEQUENCE QTLKGLKFVG VGFVTPFDGI IDAVTISSDG MLVQLVDLDK TPGTTKFQFV DATA SEQUENCE LSNTANTLLV LSPD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.584 177.584 -0.000 0.000 1.274 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 P HA 0.435 nan 4.420 nan 0.000 0.271 4 P C -0.684 176.614 177.300 -0.003 0.000 1.218 4 P CA 0.136 63.235 63.100 -0.002 0.000 0.780 4 P CB 0.607 32.305 31.700 -0.003 0.000 0.901 5 Q N 0.007 119.806 119.800 -0.002 0.000 2.416 5 Q HA 0.694 5.034 4.340 -0.000 0.000 0.279 5 Q C 0.019 176.015 176.000 -0.006 0.000 1.101 5 Q CA -0.977 54.824 55.803 -0.003 0.000 0.830 5 Q CB 2.475 31.214 28.738 0.002 0.000 1.402 5 Q HN 0.680 nan 8.270 nan 0.000 0.445 6 G N 0.132 108.925 108.800 -0.010 0.000 3.175 6 G HA2 0.676 4.636 3.960 -0.000 0.000 0.255 6 G HA3 0.676 4.636 3.960 -0.000 0.000 0.255 6 G C -1.112 173.778 174.900 -0.017 0.000 1.352 6 G CA -0.777 44.313 45.100 -0.015 0.000 1.037 6 G HN 0.368 nan 8.290 nan 0.000 0.556 7 L N 0.446 121.653 121.223 -0.026 0.000 2.325 7 L HA 0.617 4.956 4.340 -0.000 0.000 0.279 7 L C 0.278 177.104 176.870 -0.073 0.000 1.054 7 L CA -0.896 53.926 54.840 -0.031 0.000 0.804 7 L CB 1.898 43.943 42.059 -0.023 0.000 1.200 7 L HN 0.551 nan 8.230 nan 0.000 0.436 8 A N 3.949 126.716 122.820 -0.088 0.000 2.273 8 A HA 0.519 4.838 4.320 -0.000 0.000 0.320 8 A C -0.444 176.941 177.584 -0.331 0.000 1.358 8 A CA -0.520 51.374 52.037 -0.238 0.000 0.910 8 A CB 0.468 19.348 19.000 -0.200 0.000 1.159 8 A HN 0.762 nan 8.150 nan 0.000 0.526 9 Q N 0.648 120.219 119.800 -0.382 0.000 2.205 9 Q HA 0.719 5.059 4.340 -0.000 0.000 0.249 9 Q C -1.531 174.166 176.000 -0.506 0.000 0.948 9 Q CA -0.169 55.471 55.803 -0.270 0.000 0.895 9 Q CB 1.844 30.494 28.738 -0.147 0.000 1.249 9 Q HN 0.679 nan 8.270 nan 0.000 0.458 10 F N 0.796 120.681 119.950 -0.108 0.000 2.578 10 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 10 F C -0.526 175.212 175.800 -0.104 0.000 1.094 10 F CA -0.854 57.073 58.000 -0.121 0.000 0.923 10 F CB 1.610 40.581 39.000 -0.048 0.000 1.230 10 F HN 0.227 nan 8.300 nan 0.000 0.450 11 I N 2.317 122.916 120.570 0.048 0.000 2.607 11 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 11 I C -0.776 175.493 176.117 0.254 0.000 1.129 11 I CA -0.806 60.581 61.300 0.146 0.000 1.042 11 I CB 2.315 40.413 38.000 0.164 0.000 1.242 11 I HN 0.558 nan 8.210 nan 0.000 0.421 12 K N 5.210 125.762 120.400 0.253 0.000 2.227 12 K HA 0.539 4.859 4.320 -0.000 0.000 0.280 12 K C -1.102 175.666 176.600 0.279 0.000 1.041 12 K CA -0.384 56.039 56.287 0.227 0.000 0.905 12 K CB 1.276 33.853 32.500 0.129 0.000 1.068 12 K HN 0.392 nan 8.250 nan 0.000 0.470 13 V N 5.821 125.882 119.914 0.245 0.000 2.288 13 V HA 0.147 4.267 4.120 -0.000 0.000 0.266 13 V C -0.358 175.705 176.094 -0.052 0.000 1.048 13 V CA -0.898 61.505 62.300 0.171 0.000 0.842 13 V CB 0.471 32.386 31.823 0.154 0.000 1.064 13 V HN 0.764 nan 8.190 nan 0.000 0.472 14 N N 3.873 122.498 118.700 -0.126 0.000 2.434 14 N HA 0.441 5.181 4.740 -0.000 0.000 0.272 14 N C -0.771 174.549 175.510 -0.316 0.000 1.040 14 N CA -0.217 52.725 53.050 -0.180 0.000 0.956 14 N CB 2.528 40.939 38.487 -0.127 0.000 1.108 14 N HN 0.361 nan 8.380 nan 0.000 0.481 15 V N 1.445 121.142 119.914 -0.362 0.000 2.444 15 V HA 0.454 4.574 4.120 -0.000 0.000 0.294 15 V C 0.351 176.248 176.094 -0.328 0.000 1.022 15 V CA -0.511 61.478 62.300 -0.517 0.000 0.850 15 V CB 1.710 33.103 31.823 -0.716 0.000 0.992 15 V HN 0.622 nan 8.190 nan 0.000 0.426 16 T N 4.712 119.099 114.554 -0.278 0.000 2.883 16 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 16 T C -1.027 173.586 174.700 -0.146 0.000 1.117 16 T CA -0.487 61.506 62.100 -0.177 0.000 1.006 16 T CB 1.411 70.200 68.868 -0.132 0.000 1.191 16 T HN 0.449 nan 8.240 nan 0.000 0.508 17 L N 2.714 123.876 121.223 -0.102 0.000 2.312 17 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 17 L C -0.279 176.560 176.870 -0.052 0.000 1.070 17 L CA -0.617 54.180 54.840 -0.072 0.000 0.805 17 L CB 1.334 43.359 42.059 -0.056 0.000 1.174 17 L HN 0.616 nan 8.230 nan 0.000 0.434 18 E N 2.832 123.009 120.200 -0.037 0.000 2.290 18 E HA 0.263 4.613 4.350 -0.000 0.000 0.274 18 E C -0.594 175.997 176.600 -0.014 0.000 0.889 18 E CA -0.532 55.854 56.400 -0.024 0.000 0.760 18 E CB 0.976 30.663 29.700 -0.022 0.000 1.206 18 E HN 0.483 nan 8.360 nan 0.000 0.419 19 N N 3.294 121.988 118.700 -0.011 0.000 2.708 19 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 19 N C 0.651 176.157 175.510 -0.006 0.000 1.097 19 N CA 1.560 54.606 53.050 -0.006 0.000 0.710 19 N CB -1.368 37.118 38.487 -0.002 0.000 1.032 19 N HN 1.142 nan 8.380 nan 0.000 0.551 20 G N -1.609 107.184 108.800 -0.011 0.000 2.184 20 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 20 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 20 G C -0.190 174.705 174.900 -0.008 0.000 0.975 20 G CA 0.926 46.020 45.100 -0.010 0.000 0.642 20 G HN 0.492 nan 8.290 nan 0.000 0.536 21 E N -0.210 119.987 120.200 -0.006 0.000 2.392 21 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 21 E C -2.821 173.777 176.600 -0.004 0.000 0.924 21 E CA -1.972 54.431 56.400 0.005 0.000 0.784 21 E CB 1.865 31.578 29.700 0.022 0.000 1.292 21 E HN 0.043 nan 8.360 nan 0.000 0.447 22 P HA 0.162 nan 4.420 nan 0.000 0.272 22 P C -0.667 176.637 177.300 0.007 0.000 1.223 22 P CA -0.265 62.807 63.100 -0.046 0.000 0.784 22 P CB 0.581 32.274 31.700 -0.011 0.000 0.923 23 V N 3.271 123.129 119.914 -0.093 0.000 2.531 23 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 23 V C -0.507 175.487 176.094 -0.165 0.000 1.034 23 V CA -0.380 61.904 62.300 -0.027 0.000 0.865 23 V CB 1.110 32.909 31.823 -0.040 0.000 0.995 23 V HN 0.356 nan 8.190 nan 0.000 0.424 24 F N 5.108 124.976 119.950 -0.136 0.000 2.405 24 F HA 0.627 5.154 4.527 -0.000 0.000 0.355 24 F C 0.210 175.727 175.800 -0.471 0.000 1.121 24 F CA -0.341 57.484 58.000 -0.293 0.000 1.112 24 F CB 1.174 40.046 39.000 -0.213 0.000 1.126 24 F HN 0.249 nan 8.300 nan 0.000 0.481 25 I N 4.399 124.725 120.570 -0.408 0.000 2.418 25 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 25 I C -1.137 174.745 176.117 -0.391 0.000 1.008 25 I CA -0.921 60.183 61.300 -0.328 0.000 1.104 25 I CB 1.402 39.315 38.000 -0.146 0.000 1.264 25 I HN 0.396 nan 8.210 nan 0.000 0.438 26 Y N 3.795 124.170 120.300 0.125 0.000 2.323 26 Y HA 0.529 5.079 4.550 -0.000 0.000 0.331 26 Y C 0.793 176.755 175.900 0.104 0.000 1.092 26 Y CA -0.797 57.389 58.100 0.143 0.000 1.150 26 Y CB 1.665 40.238 38.460 0.188 0.000 1.200 26 Y HN 0.494 nan 8.280 nan 0.000 0.472 27 T N -1.042 113.648 114.554 0.227 0.000 2.907 27 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 27 T C -0.659 174.133 174.700 0.153 0.000 1.043 27 T CA -1.093 61.096 62.100 0.148 0.000 1.003 27 T CB 1.934 70.852 68.868 0.084 0.000 1.084 27 T HN 0.522 nan 8.240 nan 0.000 0.483 28 D N 1.028 121.497 120.400 0.114 0.000 2.511 28 D HA 0.525 5.165 4.640 -0.000 0.000 0.276 28 D C 1.592 177.935 176.300 0.073 0.000 1.220 28 D CA -0.524 53.537 54.000 0.102 0.000 1.077 28 D CB 0.077 40.929 40.800 0.087 0.000 1.126 28 D HN 0.635 nan 8.370 nan 0.000 0.583 29 A N -0.661 122.196 122.820 0.062 0.000 2.067 29 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 29 A C 1.485 179.069 177.584 0.000 0.000 1.158 29 A CA 1.088 53.133 52.037 0.013 0.000 0.661 29 A CB -1.109 17.887 19.000 -0.008 0.000 0.801 29 A HN 0.642 nan 8.150 nan 0.000 0.452 30 N N -1.145 117.565 118.700 0.018 0.000 2.322 30 N HA 0.304 5.044 4.740 -0.000 0.000 0.194 30 N C 0.941 176.460 175.510 0.015 0.000 1.126 30 N CA 0.472 53.529 53.050 0.012 0.000 0.845 30 N CB 0.263 38.759 38.487 0.016 0.000 0.976 30 N HN 0.545 nan 8.380 nan 0.000 0.475 31 G N 0.196 109.009 108.800 0.022 0.000 2.159 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 31 G C -0.139 174.779 174.900 0.030 0.000 0.977 31 G CA -0.171 44.943 45.100 0.022 0.000 0.652 31 G HN 0.197 nan 8.290 nan 0.000 0.531 32 Q N 0.234 120.057 119.800 0.038 0.000 2.261 32 Q HA 0.527 4.867 4.340 -0.000 0.000 0.252 32 Q C 0.742 176.778 176.000 0.060 0.000 0.915 32 Q CA -0.514 55.313 55.803 0.042 0.000 0.915 32 Q CB 1.863 30.625 28.738 0.039 0.000 1.204 32 Q HN 0.238 nan 8.270 nan 0.000 0.421 33 V N 2.917 122.865 119.914 0.056 0.000 2.655 33 V HA 0.087 4.207 4.120 -0.000 0.000 0.300 33 V C 0.655 176.803 176.094 0.090 0.000 1.044 33 V CA -0.186 62.158 62.300 0.074 0.000 1.095 33 V CB 0.043 31.898 31.823 0.053 0.000 0.952 33 V HN 0.996 nan 8.190 nan 0.000 0.485 34 C N 3.749 123.129 119.300 0.133 0.000 3.154 34 C HA 0.467 4.926 4.460 -0.000 0.000 0.312 34 C C 1.203 176.299 174.990 0.176 0.000 1.349 34 C CA -0.692 58.406 59.018 0.133 0.000 1.518 34 C CB 1.859 29.674 27.740 0.125 0.000 1.934 34 C HN 0.760 nan 8.230 nan 0.000 0.462 35 Q N 0.652 120.530 119.800 0.130 0.000 2.167 35 Q HA 0.134 4.474 4.340 -0.000 0.000 0.202 35 Q C 1.596 177.684 176.000 0.148 0.000 0.970 35 Q CA 2.719 58.601 55.803 0.131 0.000 0.855 35 Q CB -0.201 28.580 28.738 0.071 0.000 0.911 35 Q HN 1.759 nan 8.270 nan 0.000 0.438 36 G N 0.382 109.231 108.800 0.081 0.000 2.307 36 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.210 36 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.210 36 G C -0.268 174.556 174.900 -0.128 0.000 1.005 36 G CA 0.083 45.110 45.100 -0.121 0.000 0.634 36 G HN 0.415 nan 8.290 nan 0.000 0.496 37 D N 1.116 121.476 120.400 -0.067 0.000 2.362 37 D HA 0.546 5.186 4.640 -0.000 0.000 0.242 37 D C 0.533 176.848 176.300 0.024 0.000 1.132 37 D CA 0.278 54.255 54.000 -0.039 0.000 0.907 37 D CB 1.105 41.881 40.800 -0.040 0.000 1.195 37 D HN 0.174 nan 8.370 nan 0.000 0.429 38 I N 1.144 121.750 120.570 0.059 0.000 2.545 38 I HA 0.182 4.351 4.170 -0.000 0.000 0.292 38 I C 0.099 176.244 176.117 0.047 0.000 1.040 38 I CA -0.443 60.892 61.300 0.059 0.000 1.068 38 I CB 1.869 39.917 38.000 0.080 0.000 1.251 38 I HN 0.106 nan 8.210 nan 0.000 0.424 39 T N 5.413 119.984 114.554 0.029 0.000 2.794 39 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 39 T C -0.208 174.501 174.700 0.014 0.000 0.987 39 T CA -0.525 61.589 62.100 0.022 0.000 0.993 39 T CB 1.921 70.799 68.868 0.016 0.000 0.939 39 T HN 0.459 nan 8.240 nan 0.000 0.449 40 V N 1.813 121.734 119.914 0.013 0.000 2.487 40 V HA 0.770 4.890 4.120 -0.000 0.000 0.298 40 V C 0.525 176.621 176.094 0.003 0.000 1.028 40 V CA -0.379 61.923 62.300 0.003 0.000 0.860 40 V CB 1.503 33.327 31.823 0.002 0.000 0.991 40 V HN 0.993 nan 8.190 nan 0.000 0.427 41 T N 0.696 115.250 114.554 -0.001 0.000 3.003 41 T HA 0.409 4.758 4.350 -0.000 0.000 0.261 41 T C 0.388 175.086 174.700 -0.003 0.000 1.003 41 T CA 0.360 62.460 62.100 -0.000 0.000 0.917 41 T CB 0.367 69.236 68.868 0.002 0.000 1.084 41 T HN 0.900 nan 8.240 nan 0.000 0.522 42 Q N 0.569 120.365 119.800 -0.006 0.000 2.630 42 Q HA 0.707 5.047 4.340 -0.000 0.000 0.295 42 Q C -1.526 174.466 176.000 -0.014 0.000 0.944 42 Q CA -0.441 55.357 55.803 -0.009 0.000 0.766 42 Q CB 1.461 30.194 28.738 -0.007 0.000 1.471 42 Q HN 0.341 nan 8.270 nan 0.000 0.416 43 A N 0.406 123.217 122.820 -0.015 0.000 2.587 43 A HA 0.514 4.834 4.320 -0.000 0.000 0.235 43 A C 0.521 178.088 177.584 -0.027 0.000 1.044 43 A CA 1.411 53.436 52.037 -0.020 0.000 0.754 43 A CB -0.755 18.234 19.000 -0.019 0.000 0.968 43 A HN 1.093 nan 8.150 nan 0.000 0.509 44 G N 0.143 108.921 108.800 -0.036 0.000 2.428 44 G HA2 0.657 4.617 3.960 -0.000 0.000 0.305 44 G HA3 0.657 4.617 3.960 -0.000 0.000 0.305 44 G C -0.534 174.324 174.900 -0.070 0.000 1.260 44 G CA 0.288 45.357 45.100 -0.052 0.000 0.853 44 G HN 1.667 nan 8.290 nan 0.000 0.480 45 T N -1.856 112.634 114.554 -0.107 0.000 2.916 45 T HA 0.782 5.132 4.350 -0.000 0.000 0.292 45 T C -0.775 173.803 174.700 -0.203 0.000 1.055 45 T CA -0.675 61.342 62.100 -0.139 0.000 1.009 45 T CB 1.923 70.699 68.868 -0.152 0.000 1.118 45 T HN 0.692 nan 8.240 nan 0.000 0.497 46 I N 1.481 121.932 120.570 -0.199 0.000 2.466 46 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 46 I C -0.356 175.551 176.117 -0.349 0.000 1.026 46 I CA -0.787 60.328 61.300 -0.309 0.000 1.078 46 I CB 2.482 40.361 38.000 -0.201 0.000 1.249 46 I HN 0.660 nan 8.210 nan 0.000 0.429 47 T N 4.999 119.249 114.554 -0.506 0.000 2.779 47 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 47 T C -0.996 173.543 174.700 -0.268 0.000 0.987 47 T CA -0.407 61.522 62.100 -0.285 0.000 0.966 47 T CB 0.546 69.263 68.868 -0.253 0.000 0.933 47 T HN 0.191 nan 8.240 nan 0.000 0.442 48 Y N 2.429 122.810 120.300 0.134 0.000 2.328 48 Y HA 0.583 5.133 4.550 -0.000 0.000 0.336 48 Y C -0.253 175.826 175.900 0.297 0.000 0.960 48 Y CA -1.230 57.003 58.100 0.222 0.000 1.134 48 Y CB 1.276 39.877 38.460 0.234 0.000 1.166 48 Y HN 0.430 nan 8.280 nan 0.000 0.464 49 L N 5.194 126.662 121.223 0.408 0.000 2.296 49 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 49 L C -1.213 175.806 176.870 0.249 0.000 1.023 49 L CA -0.831 54.201 54.840 0.321 0.000 0.812 49 L CB 0.902 43.082 42.059 0.201 0.000 1.223 49 L HN 0.620 nan 8.230 nan 0.000 0.421 50 L N 5.376 126.670 121.223 0.119 0.000 2.360 50 L HA 0.374 4.714 4.340 -0.000 0.000 0.276 50 L C -0.417 176.376 176.870 -0.130 0.000 1.121 50 L CA 0.429 55.147 54.840 -0.202 0.000 0.845 50 L CB 0.343 41.998 42.059 -0.674 0.000 1.143 50 L HN 0.818 nan 8.230 nan 0.000 0.452 51 N N 3.012 121.635 118.700 -0.128 0.000 2.800 51 N HA 0.138 4.878 4.740 -0.000 0.000 0.240 51 N C -1.201 174.210 175.510 -0.165 0.000 1.096 51 N CA -0.507 52.475 53.050 -0.114 0.000 0.877 51 N CB 0.260 38.705 38.487 -0.070 0.000 1.138 51 N HN 0.541 nan 8.380 nan 0.000 0.509 52 D N 1.761 122.053 120.400 -0.179 0.000 2.342 52 D HA 0.056 4.696 4.640 -0.000 0.000 0.260 52 D C 0.402 176.615 176.300 -0.144 0.000 1.278 52 D CA 0.370 54.256 54.000 -0.190 0.000 0.910 52 D CB 0.797 41.490 40.800 -0.179 0.000 1.079 52 D HN 0.514 nan 8.370 nan 0.000 0.496 53 Q N 1.746 121.456 119.800 -0.151 0.000 2.360 53 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 53 Q C 0.892 176.829 176.000 -0.105 0.000 0.915 53 Q CA 0.137 55.871 55.803 -0.115 0.000 0.943 53 Q CB 0.403 29.072 28.738 -0.114 0.000 1.064 53 Q HN 0.606 nan 8.270 nan 0.000 0.511 54 T N -2.822 111.661 114.554 -0.118 0.000 2.810 54 T HA 0.326 4.675 4.350 -0.000 0.000 0.277 54 T C 0.660 175.314 174.700 -0.077 0.000 0.973 54 T CA -0.658 61.383 62.100 -0.098 0.000 0.949 54 T CB 0.747 69.549 68.868 -0.109 0.000 1.075 54 T HN 0.116 nan 8.240 nan 0.000 0.537 55 L N 0.592 121.778 121.223 -0.062 0.000 2.791 55 L HA 0.282 4.622 4.340 -0.000 0.000 0.239 55 L C 1.451 178.294 176.870 -0.045 0.000 1.203 55 L CA -0.187 54.624 54.840 -0.049 0.000 1.002 55 L CB -0.107 41.929 42.059 -0.039 0.000 1.295 55 L HN 0.552 nan 8.230 nan 0.000 0.504 56 K N 0.549 120.917 120.400 -0.054 0.000 2.387 56 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 56 K C 1.136 177.710 176.600 -0.043 0.000 1.022 56 K CA 0.341 56.602 56.287 -0.044 0.000 1.128 56 K CB 0.521 32.994 32.500 -0.046 0.000 0.853 56 K HN 0.279 nan 8.250 nan 0.000 0.523 57 G N 2.408 111.178 108.800 -0.051 0.000 2.295 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 57 G C 0.009 174.877 174.900 -0.052 0.000 1.055 57 G CA -0.007 45.066 45.100 -0.046 0.000 0.922 57 G HN 0.239 nan 8.290 nan 0.000 0.503 58 L N -0.836 120.339 121.223 -0.081 0.000 2.426 58 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 58 L C 0.808 177.610 176.870 -0.114 0.000 1.169 58 L CA 0.318 55.102 54.840 -0.093 0.000 0.836 58 L CB 0.753 42.726 42.059 -0.144 0.000 1.112 58 L HN 0.205 nan 8.230 nan 0.000 0.465 59 K N 2.570 122.924 120.400 -0.077 0.000 2.501 59 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 59 K C -1.255 175.366 176.600 0.035 0.000 0.934 59 K CA -0.778 55.472 56.287 -0.061 0.000 0.797 59 K CB 2.074 34.579 32.500 0.008 0.000 1.270 59 K HN 0.066 nan 8.250 nan 0.000 0.431 60 F N 1.600 121.590 119.950 0.067 0.000 2.572 60 F HA -0.026 4.501 4.527 -0.000 0.000 0.370 60 F C 1.584 177.434 175.800 0.084 0.000 1.103 60 F CA -0.291 57.767 58.000 0.097 0.000 1.286 60 F CB 0.636 39.704 39.000 0.112 0.000 1.105 60 F HN 0.359 nan 8.300 nan 0.000 0.583 61 V N -0.150 119.941 119.914 0.294 0.000 3.556 61 V HA 0.784 4.904 4.120 -0.000 0.000 0.287 61 V C 0.563 176.736 176.094 0.132 0.000 1.422 61 V CA 0.564 62.968 62.300 0.174 0.000 1.038 61 V CB 0.020 31.920 31.823 0.128 0.000 0.850 61 V HN 1.039 nan 8.190 nan 0.000 0.437 62 G N -0.440 108.438 108.800 0.131 0.000 2.343 62 G HA2 0.439 4.399 3.960 -0.000 0.000 0.289 62 G HA3 0.439 4.399 3.960 -0.000 0.000 0.289 62 G C -1.774 173.134 174.900 0.013 0.000 1.295 62 G CA 0.061 45.193 45.100 0.053 0.000 0.869 62 G HN 0.608 nan 8.290 nan 0.000 0.522 63 V N 0.368 120.260 119.914 -0.037 0.000 2.483 63 V HA 0.792 4.912 4.120 -0.000 0.000 0.297 63 V C 0.724 176.784 176.094 -0.056 0.000 1.027 63 V CA 0.114 62.316 62.300 -0.162 0.000 0.855 63 V CB 1.378 32.977 31.823 -0.373 0.000 0.995 63 V HN 1.490 nan 8.190 nan 0.000 0.424 64 G N 3.078 111.769 108.800 -0.183 0.000 2.400 64 G HA2 0.777 4.737 3.960 -0.000 0.000 0.333 64 G HA3 0.777 4.737 3.960 -0.000 0.000 0.333 64 G C -1.420 173.313 174.900 -0.279 0.000 1.143 64 G CA -0.404 44.653 45.100 -0.072 0.000 0.914 64 G HN 0.430 nan 8.290 nan 0.000 0.480 65 F N 1.007 120.891 119.950 -0.109 0.000 2.561 65 F HA 0.270 4.796 4.527 -0.000 0.000 0.313 65 F C 0.859 176.579 175.800 -0.134 0.000 1.126 65 F CA -0.856 57.075 58.000 -0.114 0.000 0.918 65 F CB 2.587 41.494 39.000 -0.155 0.000 1.199 65 F HN 0.247 nan 8.300 nan 0.000 0.444 66 V N 0.598 120.536 119.914 0.040 0.000 2.871 66 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 66 V C 1.140 177.224 176.094 -0.018 0.000 1.082 66 V CA 1.807 64.104 62.300 -0.005 0.000 1.105 66 V CB -0.527 31.283 31.823 -0.021 0.000 0.713 66 V HN 0.855 nan 8.190 nan 0.000 0.473 67 T N -2.184 112.375 114.554 0.009 0.000 3.427 67 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 67 T C -1.400 173.203 174.700 -0.162 0.000 1.733 67 T CA -1.336 60.734 62.100 -0.050 0.000 1.599 67 T CB 1.066 69.936 68.868 0.004 0.000 0.964 67 T HN 0.265 nan 8.240 nan 0.000 0.701 68 P HA 0.041 nan 4.420 nan 0.000 0.230 68 P C 0.217 177.081 177.300 -0.727 0.000 1.158 68 P CA 0.372 63.058 63.100 -0.691 0.000 0.769 68 P CB -0.171 31.006 31.700 -0.873 0.000 0.807 69 F N 0.820 120.711 119.950 -0.099 0.000 2.639 69 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 69 F C 1.375 177.129 175.800 -0.077 0.000 1.109 69 F CA -0.767 57.178 58.000 -0.092 0.000 1.335 69 F CB -0.783 38.181 39.000 -0.058 0.000 1.014 69 F HN -0.066 nan 8.300 nan 0.000 0.537 70 D N -0.859 119.538 120.400 -0.004 0.000 2.355 70 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 70 D C 2.049 178.344 176.300 -0.007 0.000 1.004 70 D CA 0.962 54.966 54.000 0.007 0.000 0.880 70 D CB -0.205 40.596 40.800 0.002 0.000 0.911 70 D HN 0.304 nan 8.370 nan 0.000 0.528 71 G N 0.265 109.043 108.800 -0.036 0.000 2.179 71 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 71 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 71 G C 0.978 175.850 174.900 -0.047 0.000 0.977 71 G CA 0.413 45.490 45.100 -0.038 0.000 0.641 71 G HN 0.326 nan 8.290 nan 0.000 0.533 72 I N 0.382 120.924 120.570 -0.047 0.000 2.202 72 I HA 0.091 4.261 4.170 -0.000 0.000 0.242 72 I C 1.419 177.512 176.117 -0.040 0.000 1.091 72 I CA 1.017 62.305 61.300 -0.019 0.000 1.368 72 I CB -0.684 37.333 38.000 0.027 0.000 1.058 72 I HN 0.112 nan 8.210 nan 0.000 0.410 73 I N 1.510 122.018 120.570 -0.104 0.000 2.377 73 I HA 0.146 4.316 4.170 -0.000 0.000 0.293 73 I C 0.820 176.825 176.117 -0.186 0.000 0.987 73 I CA -0.165 61.053 61.300 -0.137 0.000 1.185 73 I CB 1.459 39.361 38.000 -0.162 0.000 1.341 73 I HN 0.059 nan 8.210 nan 0.000 0.455 74 D N 4.323 124.649 120.400 -0.123 0.000 2.301 74 D HA 0.283 4.923 4.640 -0.000 0.000 0.206 74 D C 0.540 176.776 176.300 -0.108 0.000 0.979 74 D CA 0.691 54.628 54.000 -0.105 0.000 0.874 74 D CB 1.000 41.760 40.800 -0.065 0.000 0.968 74 D HN 0.621 nan 8.370 nan 0.000 0.510 75 A N -0.325 122.430 122.820 -0.109 0.000 2.608 75 A HA 0.573 4.893 4.320 -0.000 0.000 0.292 75 A C -1.539 175.995 177.584 -0.083 0.000 1.066 75 A CA -0.574 51.409 52.037 -0.089 0.000 0.676 75 A CB 1.404 20.371 19.000 -0.056 0.000 1.277 75 A HN -0.133 nan 8.150 nan 0.000 0.413 76 V N 1.434 121.309 119.914 -0.065 0.000 2.540 76 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 76 V C 0.241 176.319 176.094 -0.027 0.000 1.035 76 V CA 0.040 62.310 62.300 -0.049 0.000 0.873 76 V CB 1.805 33.602 31.823 -0.042 0.000 0.992 76 V HN 1.286 nan 8.190 nan 0.000 0.428 77 T N 2.593 117.137 114.554 -0.018 0.000 2.912 77 T HA 0.879 5.229 4.350 -0.000 0.000 0.288 77 T C -0.799 173.909 174.700 0.014 0.000 1.030 77 T CA -0.660 61.441 62.100 0.001 0.000 1.020 77 T CB 1.876 70.747 68.868 0.005 0.000 1.056 77 T HN 0.396 nan 8.240 nan 0.000 0.480 78 I N 1.898 122.489 120.570 0.035 0.000 2.686 78 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 78 I C 0.362 176.526 176.117 0.079 0.000 1.114 78 I CA -1.123 60.215 61.300 0.063 0.000 1.038 78 I CB 2.665 40.708 38.000 0.071 0.000 1.238 78 I HN 0.932 nan 8.210 nan 0.000 0.420 79 S N 2.093 117.858 115.700 0.109 0.000 2.617 79 S HA 0.152 4.622 4.470 -0.000 0.000 0.269 79 S C 1.148 175.802 174.600 0.090 0.000 1.292 79 S CA -0.080 58.178 58.200 0.096 0.000 1.010 79 S CB 1.521 64.787 63.200 0.109 0.000 0.944 79 S HN 0.791 nan 8.310 nan 0.000 0.536 80 S N 0.262 116.003 115.700 0.069 0.000 2.447 80 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 80 S C 1.023 175.659 174.600 0.060 0.000 1.006 80 S CA 0.951 59.186 58.200 0.058 0.000 0.957 80 S CB -0.773 62.453 63.200 0.044 0.000 0.773 80 S HN 0.908 nan 8.310 nan 0.000 0.507 81 D N 0.379 120.818 120.400 0.064 0.000 2.339 81 D HA 0.236 4.876 4.640 -0.000 0.000 0.217 81 D C 1.395 177.735 176.300 0.066 0.000 1.050 81 D CA 0.499 54.531 54.000 0.053 0.000 0.856 81 D CB -0.780 40.046 40.800 0.042 0.000 0.922 81 D HN 0.546 nan 8.370 nan 0.000 0.518 82 G N 0.649 109.514 108.800 0.109 0.000 2.166 82 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 82 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 82 G C 0.944 175.939 174.900 0.158 0.000 0.986 82 G CA 0.720 45.913 45.100 0.154 0.000 0.683 82 G HN 0.294 nan 8.290 nan 0.000 0.527 83 M N -0.956 118.733 119.600 0.148 0.000 2.510 83 M HA 0.428 4.908 4.480 -0.000 0.000 0.256 83 M C 0.953 177.440 176.300 0.313 0.000 1.132 83 M CA 0.827 56.197 55.300 0.117 0.000 1.105 83 M CB -0.124 32.510 32.600 0.058 0.000 1.375 83 M HN 0.267 nan 8.290 nan 0.000 0.477 84 L N 0.441 121.901 121.223 0.394 0.000 2.408 84 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 84 L C -0.651 176.374 176.870 0.259 0.000 0.986 84 L CA -0.956 54.104 54.840 0.367 0.000 0.820 84 L CB 2.520 44.709 42.059 0.216 0.000 1.303 84 L HN -0.144 nan 8.230 nan 0.000 0.411 85 V N -0.098 119.862 119.914 0.078 0.000 2.769 85 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 85 V C -0.923 175.214 176.094 0.072 0.000 1.061 85 V CA -0.547 61.723 62.300 -0.050 0.000 0.931 85 V CB 1.899 33.519 31.823 -0.338 0.000 1.010 85 V HN 0.841 nan 8.190 nan 0.000 0.433 86 Q N 3.482 123.303 119.800 0.036 0.000 2.347 86 Q HA 0.693 5.033 4.340 -0.000 0.000 0.271 86 Q C -1.506 174.492 176.000 -0.004 0.000 1.064 86 Q CA -0.724 55.095 55.803 0.026 0.000 0.800 86 Q CB 3.119 31.853 28.738 -0.006 0.000 1.304 86 Q HN 0.777 nan 8.270 nan 0.000 0.438 87 L N 1.658 122.879 121.223 -0.004 0.000 2.317 87 L HA 0.601 4.940 4.340 -0.000 0.000 0.281 87 L C -0.478 176.361 176.870 -0.051 0.000 1.024 87 L CA -1.170 53.648 54.840 -0.037 0.000 0.810 87 L CB 1.610 43.649 42.059 -0.033 0.000 1.240 87 L HN 0.289 nan 8.230 nan 0.000 0.427 88 V N 1.560 121.441 119.914 -0.055 0.000 2.370 88 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 88 V C -0.597 175.466 176.094 -0.053 0.000 1.029 88 V CA -0.284 61.984 62.300 -0.053 0.000 0.870 88 V CB 1.546 33.341 31.823 -0.048 0.000 0.984 88 V HN 0.649 nan 8.190 nan 0.000 0.451 89 D N 4.400 124.773 120.400 -0.045 0.000 2.389 89 D HA 0.338 4.978 4.640 -0.000 0.000 0.256 89 D C 0.545 176.827 176.300 -0.031 0.000 1.239 89 D CA -0.362 53.617 54.000 -0.035 0.000 0.925 89 D CB 1.633 42.419 40.800 -0.023 0.000 1.145 89 D HN 0.385 nan 8.370 nan 0.000 0.542 90 L N 1.981 123.187 121.223 -0.030 0.000 2.552 90 L HA 0.062 4.402 4.340 -0.000 0.000 0.227 90 L C 0.703 177.562 176.870 -0.019 0.000 1.146 90 L CA 0.169 54.994 54.840 -0.024 0.000 0.858 90 L CB -0.230 41.814 42.059 -0.024 0.000 0.969 90 L HN 0.448 nan 8.230 nan 0.000 0.451 91 D N 0.753 121.144 120.400 -0.016 0.000 2.772 91 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 91 D C 0.823 177.117 176.300 -0.009 0.000 1.143 91 D CA 1.047 55.041 54.000 -0.010 0.000 0.700 91 D CB -0.412 40.383 40.800 -0.009 0.000 1.076 91 D HN 0.376 nan 8.370 nan 0.000 0.430 92 K N -1.686 118.707 120.400 -0.011 0.000 2.352 92 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 92 K C 0.474 177.070 176.600 -0.008 0.000 1.038 92 K CA 0.282 56.563 56.287 -0.010 0.000 1.023 92 K CB 0.522 33.014 32.500 -0.012 0.000 0.840 92 K HN 0.142 nan 8.250 nan 0.000 0.519 93 T N 4.007 118.557 114.554 -0.007 0.000 2.770 93 T HA 0.328 4.678 4.350 -0.000 0.000 0.283 93 T C -2.634 172.065 174.700 -0.000 0.000 0.988 93 T CA -1.733 60.364 62.100 -0.004 0.000 0.957 93 T CB 1.677 70.542 68.868 -0.006 0.000 0.930 93 T HN 0.002 nan 8.240 nan 0.000 0.443 94 P HA 0.656 nan 4.420 nan 0.000 0.276 94 P C 0.228 177.533 177.300 0.008 0.000 1.244 94 P CA 0.058 63.161 63.100 0.004 0.000 0.801 94 P CB 1.086 32.788 31.700 0.003 0.000 1.006 95 G N -0.747 108.059 108.800 0.011 0.000 2.334 95 G HA2 0.225 4.185 3.960 -0.000 0.000 0.315 95 G HA3 0.225 4.185 3.960 -0.000 0.000 0.315 95 G C -1.501 173.411 174.900 0.020 0.000 1.284 95 G CA -0.386 44.722 45.100 0.013 0.000 0.985 95 G HN 0.727 nan 8.290 nan 0.000 0.504 96 T N -0.876 113.692 114.554 0.022 0.000 2.876 96 T HA 0.754 5.104 4.350 -0.000 0.000 0.289 96 T C -0.521 174.205 174.700 0.043 0.000 1.014 96 T CA 0.593 62.711 62.100 0.029 0.000 0.986 96 T CB 1.890 70.766 68.868 0.013 0.000 1.021 96 T HN 1.199 nan 8.240 nan 0.000 0.458 97 T N 2.687 117.285 114.554 0.075 0.000 2.906 97 T HA 0.622 4.972 4.350 -0.000 0.000 0.295 97 T C -1.314 173.435 174.700 0.083 0.000 1.061 97 T CA -0.717 61.451 62.100 0.114 0.000 1.000 97 T CB 1.454 70.454 68.868 0.219 0.000 1.103 97 T HN 0.656 nan 8.240 nan 0.000 0.486 98 K N 2.790 123.203 120.400 0.022 0.000 2.207 98 K HA 0.716 5.035 4.320 -0.000 0.000 0.255 98 K C -1.201 175.261 176.600 -0.229 0.000 0.941 98 K CA -0.785 55.408 56.287 -0.156 0.000 0.825 98 K CB 0.818 33.220 32.500 -0.164 0.000 1.119 98 K HN 0.537 nan 8.250 nan 0.000 0.430 99 F N -0.354 119.281 119.950 -0.526 0.000 2.643 99 F HA 0.490 5.017 4.527 -0.000 0.000 0.314 99 F C -1.472 173.905 175.800 -0.704 0.000 1.096 99 F CA -1.002 56.470 58.000 -0.881 0.000 0.953 99 F CB 1.482 39.567 39.000 -1.526 0.000 1.345 99 F HN 0.377 nan 8.300 nan 0.000 0.468 100 Q N 1.497 121.028 119.800 -0.449 0.000 2.304 100 Q HA 0.458 4.798 4.340 -0.000 0.000 0.270 100 Q C -1.643 174.178 176.000 -0.298 0.000 1.035 100 Q CA -0.833 54.735 55.803 -0.392 0.000 0.781 100 Q CB 2.706 31.290 28.738 -0.257 0.000 1.261 100 Q HN 0.578 nan 8.270 nan 0.000 0.444 101 F N 0.944 120.843 119.950 -0.085 0.000 2.563 101 F HA 0.140 4.667 4.527 -0.000 0.000 0.363 101 F C 0.354 176.183 175.800 0.048 0.000 1.123 101 F CA -0.229 57.778 58.000 0.012 0.000 1.307 101 F CB 0.473 39.592 39.000 0.198 0.000 1.115 101 F HN 0.157 nan 8.300 nan 0.000 0.592 102 V N 4.864 124.952 119.914 0.289 0.000 2.409 102 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 102 V C -0.455 175.817 176.094 0.297 0.000 1.020 102 V CA -0.716 61.714 62.300 0.216 0.000 0.848 102 V CB 1.394 33.289 31.823 0.120 0.000 0.990 102 V HN 0.469 nan 8.190 nan 0.000 0.430 103 L N 3.859 125.232 121.223 0.250 0.000 2.401 103 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 103 L C 0.397 177.345 176.870 0.129 0.000 0.991 103 L CA -0.245 54.722 54.840 0.212 0.000 0.818 103 L CB 2.422 44.594 42.059 0.188 0.000 1.321 103 L HN 0.743 nan 8.230 nan 0.000 0.413 104 S N 0.835 116.592 115.700 0.096 0.000 2.652 104 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 104 S C -0.419 174.203 174.600 0.036 0.000 1.243 104 S CA -0.626 57.611 58.200 0.062 0.000 0.999 104 S CB 1.277 64.509 63.200 0.053 0.000 0.973 104 S HN 0.774 nan 8.310 nan 0.000 0.544 105 N N -1.847 116.868 118.700 0.025 0.000 2.455 105 N HA 0.475 5.215 4.740 -0.000 0.000 0.278 105 N C 0.022 175.535 175.510 0.005 0.000 1.291 105 N CA -0.435 52.619 53.050 0.007 0.000 0.780 105 N CB 1.329 39.819 38.487 0.005 0.000 1.520 105 N HN 0.576 nan 8.380 nan 0.000 0.486 106 T N -3.804 110.748 114.554 -0.005 0.000 3.086 106 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 106 T C 1.282 175.980 174.700 -0.003 0.000 1.074 106 T CA 0.277 62.375 62.100 -0.003 0.000 0.988 106 T CB -0.190 68.672 68.868 -0.008 0.000 0.988 106 T HN 0.604 nan 8.240 nan 0.000 0.530 107 A N 2.300 125.118 122.820 -0.004 0.000 1.935 107 A HA 0.356 4.676 4.320 -0.000 0.000 0.214 107 A C 1.021 178.607 177.584 0.002 0.000 1.178 107 A CA 0.744 52.779 52.037 -0.003 0.000 0.640 107 A CB -0.290 18.707 19.000 -0.006 0.000 0.825 107 A HN 0.752 nan 8.150 nan 0.000 0.447 108 N N -3.115 115.588 118.700 0.006 0.000 3.039 108 N HA 0.248 4.987 4.740 -0.000 0.000 0.257 108 N C -0.174 175.345 175.510 0.015 0.000 1.497 108 N CA 0.228 53.284 53.050 0.010 0.000 0.861 108 N CB 0.185 38.678 38.487 0.010 0.000 1.479 108 N HN -0.063 nan 8.380 nan 0.000 0.547 109 T N -2.487 112.077 114.554 0.016 0.000 3.145 109 T HA 0.362 4.712 4.350 -0.000 0.000 0.255 109 T C -0.031 174.683 174.700 0.024 0.000 1.039 109 T CA -0.153 61.959 62.100 0.020 0.000 0.928 109 T CB -0.583 68.296 68.868 0.017 0.000 1.029 109 T HN 0.241 nan 8.240 nan 0.000 0.554 110 L N 1.892 123.130 121.223 0.025 0.000 2.371 110 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 110 L C 0.311 177.204 176.870 0.040 0.000 1.124 110 L CA -0.533 54.325 54.840 0.030 0.000 0.816 110 L CB 0.737 42.813 42.059 0.028 0.000 1.129 110 L HN 0.234 nan 8.230 nan 0.000 0.448 111 L N 2.829 124.080 121.223 0.046 0.000 2.436 111 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 111 L C -0.304 176.610 176.870 0.072 0.000 1.168 111 L CA -0.687 54.191 54.840 0.062 0.000 0.815 111 L CB 1.028 43.125 42.059 0.064 0.000 1.109 111 L HN 0.250 nan 8.230 nan 0.000 0.462 112 V N 3.784 123.759 119.914 0.101 0.000 2.427 112 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 112 V C 0.097 176.284 176.094 0.155 0.000 1.034 112 V CA -0.490 61.890 62.300 0.133 0.000 0.893 112 V CB 1.609 33.529 31.823 0.163 0.000 0.982 112 V HN 0.467 nan 8.190 nan 0.000 0.452 113 L N 3.815 125.110 121.223 0.120 0.000 2.346 113 L HA 0.577 4.917 4.340 -0.000 0.000 0.274 113 L C 0.580 177.420 176.870 -0.049 0.000 1.007 113 L CA -0.426 54.442 54.840 0.047 0.000 0.818 113 L CB 2.330 44.386 42.059 -0.005 0.000 1.284 113 L HN 0.805 nan 8.230 nan 0.000 0.424 114 S N 1.878 117.382 115.700 -0.326 0.000 2.600 114 S HA 0.441 4.911 4.470 -0.000 0.000 0.265 114 S C -2.504 171.897 174.600 -0.333 0.000 1.325 114 S CA -1.137 56.597 58.200 -0.776 0.000 1.002 114 S CB 0.400 62.948 63.200 -1.087 0.000 0.921 114 S HN 0.315 nan 8.310 nan 0.000 0.554 115 P HA 0.133 nan 4.420 nan 0.000 0.269 115 P C 0.101 177.303 177.300 -0.164 0.000 1.215 115 P CA -0.264 62.758 63.100 -0.130 0.000 0.780 115 P CB 0.283 31.945 31.700 -0.063 0.000 0.898 116 D N 0.000 120.324 120.400 -0.126 0.000 6.856 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 116 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 116 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683