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 3lin_1_E DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.189 177.300 -0.185 0.000 1.155 1 P CA 0.000 62.915 63.100 -0.309 0.000 0.800 1 P CB 0.000 31.514 31.700 -0.310 0.000 0.726 2 V N 2.636 122.483 119.914 -0.112 0.000 2.488 2 V HA 0.313 4.433 4.120 -0.000 0.000 0.277 2 V C 0.624 176.694 176.094 -0.040 0.000 1.046 2 V CA -0.078 62.188 62.300 -0.057 0.000 0.986 2 V CB 0.642 32.446 31.823 -0.033 0.000 0.989 2 V HN 0.363 nan 8.190 nan 0.000 0.475 3 I N 7.299 127.857 120.570 -0.020 0.000 2.390 3 I HA 0.382 4.552 4.170 -0.000 0.000 0.283 3 I C -2.111 174.009 176.117 0.004 0.000 1.016 3 I CA -1.692 59.603 61.300 -0.007 0.000 1.151 3 I CB 1.531 39.530 38.000 -0.001 0.000 1.293 3 I HN 0.497 nan 8.210 nan 0.000 0.458 4 P HA 0.332 nan 4.420 nan 0.000 0.274 4 P C -0.881 176.421 177.300 0.003 0.000 1.231 4 P CA -0.353 62.750 63.100 0.006 0.000 0.790 4 P CB 0.746 32.448 31.700 0.003 0.000 0.951 5 L N 2.116 123.338 121.223 -0.001 0.000 2.296 5 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 5 L C -0.041 176.824 176.870 -0.007 0.000 1.023 5 L CA -0.306 54.532 54.840 -0.005 0.000 0.812 5 L CB 1.280 43.334 42.059 -0.008 0.000 1.223 5 L HN 0.369 nan 8.230 nan 0.000 0.421 6 D N 4.606 125.001 120.400 -0.007 0.000 2.890 6 D HA 0.277 4.917 4.640 -0.000 0.000 0.233 6 D C -1.958 174.337 176.300 -0.008 0.000 1.306 6 D CA -1.544 52.452 54.000 -0.007 0.000 0.929 6 D CB 2.719 43.516 40.800 -0.004 0.000 1.512 6 D HN 0.133 nan 8.370 nan 0.000 0.568 7 P HA -0.024 nan 4.420 nan 0.000 0.218 7 P C 0.962 178.257 177.300 -0.008 0.000 1.149 7 P CA 0.612 63.705 63.100 -0.011 0.000 0.817 7 P CB 0.273 31.966 31.700 -0.011 0.000 0.785 8 A N -0.188 122.629 122.820 -0.005 0.000 2.119 8 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 8 A C 1.209 178.792 177.584 -0.001 0.000 1.152 8 A CA 0.396 52.431 52.037 -0.003 0.000 0.708 8 A CB -0.382 18.617 19.000 -0.001 0.000 0.805 8 A HN 0.175 nan 8.150 nan 0.000 0.460 9 R N 0.478 120.977 120.500 -0.001 0.000 2.435 9 R HA 0.339 4.679 4.340 -0.000 0.000 0.308 9 R C -0.974 175.326 176.300 0.000 0.000 0.975 9 R CA -0.597 55.504 56.100 0.001 0.000 0.867 9 R CB 1.487 31.789 30.300 0.003 0.000 1.171 9 R HN 0.251 nan 8.270 nan 0.000 0.470 10 R N 3.314 123.815 120.500 0.000 0.000 2.522 10 R HA 0.065 4.405 4.340 -0.000 0.000 0.284 10 R C -1.935 174.368 176.300 0.004 0.000 1.032 10 R CA -1.206 54.893 56.100 -0.002 0.000 1.049 10 R CB 0.179 30.477 30.300 -0.003 0.000 0.956 10 R HN 0.331 nan 8.270 nan 0.000 0.422 11 P HA 0.044 nan 4.420 nan 0.000 0.274 11 P C -0.487 176.825 177.300 0.020 0.000 1.291 11 P CA -0.096 63.011 63.100 0.012 0.000 0.815 11 P CB 0.760 32.466 31.700 0.010 0.000 0.897 12 V N 2.358 122.288 119.914 0.027 0.000 3.046 12 V HA 0.739 4.859 4.120 -0.000 0.000 0.316 12 V C -0.383 175.741 176.094 0.049 0.000 1.104 12 V CA -1.178 61.143 62.300 0.035 0.000 1.006 12 V CB 2.580 34.422 31.823 0.032 0.000 1.058 12 V HN 0.459 nan 8.190 nan 0.000 0.440 13 I N 0.419 121.022 120.570 0.055 0.000 3.006 13 I HA 0.556 4.726 4.170 -0.000 0.000 0.306 13 I C -1.187 174.960 176.117 0.051 0.000 1.250 13 I CA -0.899 60.444 61.300 0.072 0.000 0.996 13 I CB 2.472 40.537 38.000 0.109 0.000 1.261 13 I HN 0.651 nan 8.210 nan 0.000 0.442 14 K N 4.390 124.819 120.400 0.048 0.000 2.227 14 K HA 0.691 5.011 4.320 -0.000 0.000 0.280 14 K C -0.990 175.610 176.600 0.001 0.000 1.041 14 K CA -0.435 55.866 56.287 0.023 0.000 0.905 14 K CB 1.574 34.088 32.500 0.023 0.000 1.068 14 K HN 0.590 nan 8.250 nan 0.000 0.470 15 A N 3.003 125.815 122.820 -0.013 0.000 2.359 15 A HA 0.272 4.592 4.320 -0.000 0.000 0.303 15 A C -0.645 176.909 177.584 -0.050 0.000 1.066 15 A CA -0.678 51.335 52.037 -0.039 0.000 0.730 15 A CB 1.105 20.088 19.000 -0.028 0.000 1.211 15 A HN 0.675 nan 8.150 nan 0.000 0.439 16 Q N 2.169 121.929 119.800 -0.067 0.000 2.307 16 Q HA 0.460 4.800 4.340 -0.000 0.000 0.259 16 Q C -1.185 174.762 176.000 -0.088 0.000 0.998 16 Q CA -0.090 55.666 55.803 -0.078 0.000 0.923 16 Q CB 0.702 29.395 28.738 -0.075 0.000 1.196 16 Q HN 0.545 nan 8.270 nan 0.000 0.416 17 V N 4.297 124.147 119.914 -0.106 0.000 2.394 17 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 17 V C -0.352 175.646 176.094 -0.159 0.000 1.031 17 V CA -0.622 61.607 62.300 -0.118 0.000 0.881 17 V CB 1.624 33.376 31.823 -0.119 0.000 0.982 17 V HN 0.704 nan 8.190 nan 0.000 0.451 18 D N 3.164 123.482 120.400 -0.136 0.000 2.460 18 D HA 0.213 4.853 4.640 -0.000 0.000 0.232 18 D C 1.176 177.384 176.300 -0.152 0.000 1.079 18 D CA -0.159 53.757 54.000 -0.140 0.000 0.864 18 D CB 1.759 42.507 40.800 -0.087 0.000 1.048 18 D HN 0.654 nan 8.370 nan 0.000 0.523 19 T N 0.464 114.865 114.554 -0.255 0.000 3.118 19 T HA -0.069 4.281 4.350 -0.000 0.000 0.260 19 T C 0.855 175.505 174.700 -0.082 0.000 1.139 19 T CA 0.279 62.205 62.100 -0.291 0.000 1.085 19 T CB -0.304 68.036 68.868 -0.881 0.000 0.934 19 T HN 0.590 nan 8.240 nan 0.000 0.518 20 Q N 0.182 119.941 119.800 -0.069 0.000 2.481 20 Q HA -0.210 4.130 4.340 -0.000 0.000 0.258 20 Q C 0.881 176.893 176.000 0.019 0.000 0.961 20 Q CA 1.297 57.093 55.803 -0.011 0.000 1.121 20 Q CB -2.767 25.979 28.738 0.013 0.000 1.503 20 Q HN 0.900 nan 8.270 nan 0.000 0.544 21 T N -4.546 110.015 114.554 0.011 0.000 2.975 21 T HA 0.331 4.681 4.350 -0.000 0.000 0.261 21 T C 0.475 175.196 174.700 0.035 0.000 0.984 21 T CA 0.533 62.667 62.100 0.057 0.000 0.911 21 T CB 0.771 69.733 68.868 0.156 0.000 1.127 21 T HN 0.417 nan 8.240 nan 0.000 0.514 22 S N 0.600 116.296 115.700 -0.006 0.000 2.661 22 S HA 0.397 4.867 4.470 -0.000 0.000 0.268 22 S C -0.898 173.710 174.600 0.013 0.000 1.162 22 S CA -1.068 57.141 58.200 0.014 0.000 0.817 22 S CB 0.765 63.967 63.200 0.004 0.000 1.141 22 S HN 0.537 nan 8.310 nan 0.000 0.477 23 H N 1.352 120.396 119.070 -0.043 0.000 2.732 23 H HA 0.401 4.957 4.556 -0.000 0.000 0.351 23 H C -2.895 172.396 175.328 -0.062 0.000 1.090 23 H CA -0.752 55.270 56.048 -0.044 0.000 1.431 23 H CB 0.097 29.841 29.762 -0.030 0.000 1.447 23 H HN 0.286 nan 8.280 nan 0.000 0.582 24 P HA 0.132 nan 4.420 nan 0.000 0.267 24 P C -0.875 176.094 177.300 -0.552 0.000 1.200 24 P CA 0.253 63.142 63.100 -0.351 0.000 0.772 24 P CB 0.581 32.179 31.700 -0.171 0.000 0.855 25 K N 0.792 120.986 120.400 -0.344 0.000 2.468 25 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 25 K C -0.820 175.692 176.600 -0.147 0.000 0.932 25 K CA -0.565 55.564 56.287 -0.264 0.000 0.794 25 K CB 1.711 34.072 32.500 -0.231 0.000 1.241 25 K HN 0.246 nan 8.250 nan 0.000 0.428 26 T N 3.857 118.355 114.554 -0.094 0.000 2.780 26 T HA 0.440 4.790 4.350 -0.000 0.000 0.294 26 T C 0.139 174.817 174.700 -0.037 0.000 0.949 26 T CA -0.430 61.636 62.100 -0.056 0.000 1.074 26 T CB -0.116 68.731 68.868 -0.035 0.000 0.910 26 T HN 0.474 nan 8.240 nan 0.000 0.501 27 I N -0.172 120.382 120.570 -0.026 0.000 3.108 27 I HA 0.695 4.865 4.170 -0.000 0.000 0.312 27 I C -0.372 175.751 176.117 0.011 0.000 1.095 27 I CA -1.371 59.926 61.300 -0.005 0.000 1.000 27 I CB 2.214 40.213 38.000 -0.001 0.000 1.229 27 I HN 0.411 nan 8.210 nan 0.000 0.454 28 E N 2.131 122.346 120.200 0.025 0.000 2.197 28 E HA 0.678 5.028 4.350 -0.000 0.000 0.281 28 E C -1.188 175.440 176.600 0.046 0.000 0.995 28 E CA -0.703 55.717 56.400 0.034 0.000 0.808 28 E CB 1.542 31.263 29.700 0.036 0.000 1.093 28 E HN 0.836 nan 8.360 nan 0.000 0.394 29 A N 4.348 127.194 122.820 0.044 0.000 2.401 29 A HA 0.451 4.771 4.320 -0.000 0.000 0.310 29 A C -1.222 176.388 177.584 0.045 0.000 1.075 29 A CA -0.825 51.244 52.037 0.053 0.000 0.746 29 A CB 1.220 20.249 19.000 0.048 0.000 1.277 29 A HN 0.650 nan 8.150 nan 0.000 0.425 30 L N 2.279 123.526 121.223 0.040 0.000 2.367 30 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 30 L C -0.583 176.299 176.870 0.020 0.000 1.129 30 L CA 0.103 54.954 54.840 0.019 0.000 0.839 30 L CB 0.194 42.249 42.059 -0.007 0.000 1.133 30 L HN 0.559 nan 8.230 nan 0.000 0.453 31 L N 5.356 126.592 121.223 0.020 0.000 2.325 31 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 31 L C -0.441 176.433 176.870 0.006 0.000 1.089 31 L CA 0.005 54.859 54.840 0.023 0.000 0.836 31 L CB 0.287 42.367 42.059 0.034 0.000 1.184 31 L HN 0.610 nan 8.230 nan 0.000 0.444 32 D N 1.700 122.101 120.400 0.002 0.000 2.421 32 D HA 0.115 4.755 4.640 -0.000 0.000 0.254 32 D C 1.028 177.321 176.300 -0.011 0.000 1.238 32 D CA -0.388 53.603 54.000 -0.014 0.000 0.919 32 D CB 1.501 42.284 40.800 -0.029 0.000 1.152 32 D HN 0.550 nan 8.370 nan 0.000 0.552 33 T N -0.326 114.222 114.554 -0.010 0.000 3.085 33 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 33 T C 1.664 176.355 174.700 -0.015 0.000 1.127 33 T CA 0.620 62.717 62.100 -0.006 0.000 1.103 33 T CB 0.153 69.019 68.868 -0.002 0.000 0.921 33 T HN 0.289 nan 8.240 nan 0.000 0.510 34 G N 0.669 109.455 108.800 -0.025 0.000 2.985 34 G HA2 0.491 4.451 3.960 -0.000 0.000 0.209 34 G HA3 0.491 4.451 3.960 -0.000 0.000 0.209 34 G C 0.469 175.345 174.900 -0.040 0.000 1.165 34 G CA 0.002 45.083 45.100 -0.032 0.000 0.776 34 G HN 0.788 nan 8.290 nan 0.000 0.541 35 A N 0.535 123.332 122.820 -0.038 0.000 2.260 35 A HA 0.503 4.823 4.320 -0.000 0.000 0.308 35 A C 0.728 178.290 177.584 -0.037 0.000 1.254 35 A CA -0.460 51.549 52.037 -0.046 0.000 0.874 35 A CB 0.693 19.669 19.000 -0.040 0.000 1.153 35 A HN 0.054 nan 8.150 nan 0.000 0.527 36 D N 1.427 121.800 120.400 -0.045 0.000 2.178 36 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 36 D C 0.415 176.700 176.300 -0.025 0.000 0.980 36 D CA 1.678 55.658 54.000 -0.033 0.000 0.842 36 D CB 0.056 40.833 40.800 -0.038 0.000 0.948 36 D HN 0.619 nan 8.370 nan 0.000 0.472 37 M N -0.742 118.839 119.600 -0.032 0.000 2.501 37 M HA 0.196 4.676 4.480 -0.000 0.000 0.293 37 M C -0.772 175.526 176.300 -0.004 0.000 1.192 37 M CA -0.369 54.922 55.300 -0.016 0.000 0.886 37 M CB 2.609 35.193 32.600 -0.027 0.000 1.710 37 M HN -0.337 nan 8.290 nan 0.000 0.457 38 T N 1.811 116.378 114.554 0.023 0.000 2.898 38 T HA 0.436 4.786 4.350 -0.000 0.000 0.301 38 T C -0.874 173.875 174.700 0.081 0.000 1.049 38 T CA -0.340 61.788 62.100 0.047 0.000 1.095 38 T CB 0.611 69.509 68.868 0.050 0.000 0.976 38 T HN 0.419 nan 8.240 nan 0.000 0.539 39 V N 3.549 123.536 119.914 0.121 0.000 2.487 39 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 39 V C -0.308 175.919 176.094 0.223 0.000 1.028 39 V CA -0.723 61.703 62.300 0.208 0.000 0.860 39 V CB 1.515 33.515 31.823 0.295 0.000 0.991 39 V HN 0.704 nan 8.190 nan 0.000 0.427 40 I N 6.686 127.410 120.570 0.257 0.000 2.474 40 I HA 0.466 4.636 4.170 -0.000 0.000 0.294 40 I C -2.389 173.892 176.117 0.274 0.000 1.005 40 I CA -2.269 59.181 61.300 0.249 0.000 1.113 40 I CB 2.614 40.770 38.000 0.260 0.000 1.289 40 I HN 0.412 nan 8.210 nan 0.000 0.436 41 P HA 0.084 nan 4.420 nan 0.000 0.268 41 P C 0.883 178.315 177.300 0.221 0.000 1.205 41 P CA 0.095 63.276 63.100 0.135 0.000 0.771 41 P CB 0.845 32.589 31.700 0.073 0.000 0.858 42 I N 2.917 123.575 120.570 0.147 0.000 2.423 42 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 42 I C 1.906 178.161 176.117 0.231 0.000 1.151 42 I CA 1.591 63.011 61.300 0.200 0.000 1.421 42 I CB -0.193 37.814 38.000 0.011 0.000 1.079 42 I HN 0.373 nan 8.210 nan 0.000 0.431 43 A N 0.514 123.400 122.820 0.110 0.000 2.024 43 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 43 A C 2.157 179.776 177.584 0.057 0.000 1.164 43 A CA 1.415 53.492 52.037 0.065 0.000 0.643 43 A CB -0.849 18.163 19.000 0.021 0.000 0.806 43 A HN 0.553 nan 8.150 nan 0.000 0.451 44 L N -1.824 119.422 121.223 0.039 0.000 2.376 44 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 44 L C 0.128 176.860 176.870 -0.231 0.000 1.133 44 L CA 0.067 54.829 54.840 -0.130 0.000 0.816 44 L CB -0.413 41.495 42.059 -0.252 0.000 0.933 44 L HN 0.283 nan 8.230 nan 0.000 0.449 45 F N -0.022 119.923 119.950 -0.008 0.000 2.377 45 F HA 0.200 4.727 4.527 0.000 0.000 0.328 45 F C 1.223 177.023 175.800 0.001 0.000 1.094 45 F CA -0.921 57.077 58.000 -0.002 0.000 1.093 45 F CB 0.989 39.989 39.000 0.001 0.000 1.214 45 F HN -0.158 nan 8.300 nan 0.000 0.518 46 S N 0.314 116.125 115.700 0.185 0.000 2.579 46 S HA 0.064 4.534 4.470 -0.000 0.000 0.275 46 S C 0.999 175.662 174.600 0.105 0.000 1.345 46 S CA -0.379 57.889 58.200 0.112 0.000 1.031 46 S CB 1.057 64.307 63.200 0.083 0.000 0.892 46 S HN 0.634 nan 8.310 nan 0.000 0.529 47 S N 2.565 118.304 115.700 0.065 0.000 2.374 47 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 47 S C 1.202 175.820 174.600 0.031 0.000 1.037 47 S CA 2.073 60.299 58.200 0.043 0.000 1.024 47 S CB -0.737 62.479 63.200 0.027 0.000 0.861 47 S HN 0.894 nan 8.310 nan 0.000 0.456 48 N N 0.406 119.125 118.700 0.031 0.000 2.230 48 N HA 0.110 4.850 4.740 -0.000 0.000 0.202 48 N C -0.560 174.960 175.510 0.016 0.000 1.119 48 N CA -0.061 52.999 53.050 0.017 0.000 0.851 48 N CB 0.411 38.907 38.487 0.014 0.000 0.990 48 N HN 0.234 nan 8.380 nan 0.000 0.497 49 T N 1.734 116.308 114.554 0.034 0.000 2.946 49 T HA 0.111 4.461 4.350 -0.000 0.000 0.311 49 T C -2.349 172.346 174.700 -0.009 0.000 1.063 49 T CA -0.961 61.160 62.100 0.035 0.000 1.139 49 T CB 0.505 69.425 68.868 0.088 0.000 0.994 49 T HN -0.010 nan 8.240 nan 0.000 0.547 50 P HA 0.494 nan 4.420 nan 0.000 0.280 50 P C -0.778 176.488 177.300 -0.056 0.000 1.244 50 P CA -0.416 62.668 63.100 -0.026 0.000 0.784 50 P CB 0.530 32.224 31.700 -0.010 0.000 0.913 51 L N 2.297 123.475 121.223 -0.076 0.000 2.350 51 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 51 L C 0.299 177.133 176.870 -0.060 0.000 1.015 51 L CA -1.044 53.734 54.840 -0.103 0.000 0.821 51 L CB 2.239 44.191 42.059 -0.178 0.000 1.370 51 L HN 0.184 nan 8.230 nan 0.000 0.416 52 K N 1.011 121.383 120.400 -0.047 0.000 2.164 52 K HA 0.370 4.690 4.320 -0.000 0.000 0.258 52 K C -0.815 175.779 176.600 -0.010 0.000 0.951 52 K CA -0.971 55.303 56.287 -0.022 0.000 0.844 52 K CB 1.106 33.600 32.500 -0.011 0.000 1.099 52 K HN 0.332 nan 8.250 nan 0.000 0.435 53 N N 1.023 119.721 118.700 -0.004 0.000 2.441 53 N HA 0.096 4.836 4.740 -0.000 0.000 0.251 53 N C -0.414 175.107 175.510 0.018 0.000 1.242 53 N CA 0.550 53.605 53.050 0.008 0.000 0.898 53 N CB 0.952 39.441 38.487 0.004 0.000 1.100 53 N HN 0.511 nan 8.380 nan 0.000 0.443 54 T N -0.851 113.725 114.554 0.036 0.000 2.802 54 T HA 0.446 4.796 4.350 -0.000 0.000 0.311 54 T C -1.432 173.300 174.700 0.052 0.000 1.405 54 T CA -0.609 61.515 62.100 0.041 0.000 1.016 54 T CB 0.861 69.757 68.868 0.047 0.000 1.352 54 T HN 0.280 nan 8.240 nan 0.000 0.498 55 S N 1.525 117.245 115.700 0.033 0.000 2.473 55 S HA 0.796 5.266 4.470 -0.000 0.000 0.307 55 S C -1.261 173.346 174.600 0.012 0.000 1.094 55 S CA -0.426 57.792 58.200 0.029 0.000 1.070 55 S CB 0.826 64.034 63.200 0.012 0.000 1.019 55 S HN 0.573 nan 8.310 nan 0.000 0.480 56 V N 5.845 125.772 119.914 0.021 0.000 2.709 56 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 56 V C -0.508 175.577 176.094 -0.016 0.000 1.062 56 V CA -0.794 61.479 62.300 -0.045 0.000 0.901 56 V CB 1.934 33.661 31.823 -0.160 0.000 1.003 56 V HN 0.854 nan 8.190 nan 0.000 0.425 57 L N 3.878 125.076 121.223 -0.041 0.000 2.275 57 L HA 0.833 5.173 4.340 -0.000 0.000 0.288 57 L C 0.483 177.340 176.870 -0.022 0.000 1.046 57 L CA 0.168 54.999 54.840 -0.016 0.000 0.805 57 L CB 1.233 43.281 42.059 -0.019 0.000 1.193 57 L HN 0.852 nan 8.230 nan 0.000 0.426 58 G N 1.538 110.352 108.800 0.023 0.000 2.818 58 G HA2 0.507 4.467 3.960 -0.000 0.000 0.286 58 G HA3 0.507 4.467 3.960 -0.000 0.000 0.286 58 G C 0.393 175.316 174.900 0.037 0.000 1.364 58 G CA 0.142 45.262 45.100 0.033 0.000 0.938 58 G HN 0.700 nan 8.290 nan 0.000 0.490 59 A N -0.748 122.089 122.820 0.028 0.000 1.972 59 A HA 0.148 4.468 4.320 -0.000 0.000 0.219 59 A C 2.330 179.944 177.584 0.049 0.000 1.169 59 A CA 2.280 54.331 52.037 0.023 0.000 0.635 59 A CB -0.760 18.240 19.000 0.000 0.000 0.810 59 A HN 1.369 nan 8.150 nan 0.000 0.446 60 G N -1.481 107.372 108.800 0.088 0.000 2.882 60 G HA2 0.429 4.389 3.960 -0.000 0.000 0.206 60 G HA3 0.429 4.389 3.960 -0.000 0.000 0.206 60 G C 0.948 175.898 174.900 0.083 0.000 1.155 60 G CA 0.670 45.831 45.100 0.102 0.000 0.800 60 G HN 1.622 nan 8.290 nan 0.000 0.524 61 G N -0.906 107.933 108.800 0.065 0.000 2.548 61 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.208 61 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.208 61 G C -0.526 174.403 174.900 0.050 0.000 1.308 61 G CA -0.304 44.824 45.100 0.045 0.000 0.924 61 G HN 0.438 nan 8.290 nan 0.000 0.540 62 Q N 0.434 120.252 119.800 0.030 0.000 2.267 62 Q HA 0.565 4.905 4.340 -0.000 0.000 0.255 62 Q C -0.378 175.633 176.000 0.018 0.000 0.923 62 Q CA 0.568 56.385 55.803 0.024 0.000 0.925 62 Q CB 1.145 29.888 28.738 0.010 0.000 1.195 62 Q HN 0.907 nan 8.270 nan 0.000 0.417 63 T N 2.971 117.547 114.554 0.037 0.000 2.881 63 T HA 0.345 4.695 4.350 -0.000 0.000 0.290 63 T C -0.015 174.700 174.700 0.025 0.000 1.000 63 T CA -0.315 61.777 62.100 -0.013 0.000 0.978 63 T CB 1.081 69.924 68.868 -0.042 0.000 0.997 63 T HN 0.667 nan 8.240 nan 0.000 0.443 64 Q N 2.000 121.784 119.800 -0.027 0.000 2.317 64 Q HA 0.151 4.491 4.340 -0.000 0.000 0.220 64 Q C 0.453 176.454 176.000 0.002 0.000 0.873 64 Q CA 0.118 55.924 55.803 0.006 0.000 0.936 64 Q CB 0.652 29.386 28.738 -0.007 0.000 1.105 64 Q HN 0.611 nan 8.270 nan 0.000 0.520 65 D N -0.584 119.779 120.400 -0.061 0.000 2.380 65 D HA 0.006 4.646 4.640 -0.000 0.000 0.212 65 D C 1.196 177.524 176.300 0.047 0.000 1.021 65 D CA 0.757 54.742 54.000 -0.025 0.000 0.884 65 D CB 0.136 40.911 40.800 -0.041 0.000 1.001 65 D HN 0.362 nan 8.370 nan 0.000 0.506 66 H N -1.288 117.749 119.070 -0.056 0.000 2.470 66 H HA 0.104 4.660 4.556 0.000 0.000 0.289 66 H C 0.041 175.046 175.328 -0.539 0.000 1.033 66 H CA 0.224 56.087 56.048 -0.308 0.000 1.331 66 H CB 0.387 29.922 29.762 -0.378 0.000 1.414 66 H HN 0.019 nan 8.280 nan 0.000 0.545 67 F N 0.624 120.639 119.950 0.109 0.000 2.546 67 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 67 F C 0.098 175.904 175.800 0.010 0.000 1.076 67 F CA -1.111 56.922 58.000 0.056 0.000 0.928 67 F CB 1.616 40.662 39.000 0.078 0.000 1.189 67 F HN -0.243 nan 8.300 nan 0.000 0.465 68 K N 1.914 122.411 120.400 0.162 0.000 2.352 68 K HA 0.645 4.965 4.320 -0.000 0.000 0.240 68 K C -1.183 175.446 176.600 0.048 0.000 1.017 68 K CA -0.881 55.440 56.287 0.057 0.000 0.851 68 K CB 2.592 35.067 32.500 -0.042 0.000 1.261 68 K HN 0.528 nan 8.250 nan 0.000 0.451 69 L N 1.185 122.414 121.223 0.010 0.000 2.343 69 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 69 L C 0.804 177.652 176.870 -0.038 0.000 1.056 69 L CA -0.634 54.209 54.840 0.004 0.000 0.804 69 L CB 1.642 43.708 42.059 0.012 0.000 1.203 69 L HN 0.772 nan 8.230 nan 0.000 0.440 70 T N -1.519 113.023 114.554 -0.020 0.000 2.860 70 T HA 0.108 4.458 4.350 -0.000 0.000 0.299 70 T C 0.887 175.589 174.700 0.004 0.000 1.045 70 T CA -0.648 61.436 62.100 -0.026 0.000 1.071 70 T CB 1.173 70.100 68.868 0.099 0.000 0.985 70 T HN 0.570 nan 8.240 nan 0.000 0.537 71 S N 0.593 116.301 115.700 0.012 0.000 2.483 71 S HA 0.285 4.755 4.470 -0.000 0.000 0.221 71 S C 0.518 175.144 174.600 0.045 0.000 1.030 71 S CA -0.164 58.050 58.200 0.022 0.000 0.925 71 S CB -0.262 62.947 63.200 0.015 0.000 0.795 71 S HN 0.537 nan 8.310 nan 0.000 0.511 72 L N 1.617 122.886 121.223 0.076 0.000 2.333 72 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 72 L C -2.717 174.202 176.870 0.082 0.000 1.010 72 L CA -2.743 52.141 54.840 0.073 0.000 0.818 72 L CB 1.272 43.380 42.059 0.082 0.000 1.306 72 L HN -0.148 nan 8.230 nan 0.000 0.430 73 P HA 0.029 nan 4.420 nan 0.000 0.269 73 P C -1.032 176.303 177.300 0.058 0.000 1.211 73 P CA -0.145 62.986 63.100 0.052 0.000 0.781 73 P CB 0.592 32.311 31.700 0.032 0.000 0.877 74 V N 2.998 122.942 119.914 0.051 0.000 2.495 74 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 74 V C 0.032 176.127 176.094 0.002 0.000 1.031 74 V CA -0.554 61.764 62.300 0.029 0.000 0.871 74 V CB 1.332 33.189 31.823 0.056 0.000 0.988 74 V HN 0.294 nan 8.190 nan 0.000 0.432 75 L N 5.781 126.990 121.223 -0.023 0.000 2.317 75 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 75 L C -0.704 176.139 176.870 -0.046 0.000 1.024 75 L CA -0.465 54.357 54.840 -0.030 0.000 0.810 75 L CB 1.650 43.690 42.059 -0.031 0.000 1.240 75 L HN 0.428 nan 8.230 nan 0.000 0.427 76 I N 2.828 123.371 120.570 -0.045 0.000 2.466 76 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 76 I C -0.483 175.588 176.117 -0.076 0.000 1.026 76 I CA -0.559 60.706 61.300 -0.058 0.000 1.078 76 I CB 2.149 40.123 38.000 -0.043 0.000 1.249 76 I HN 0.599 nan 8.210 nan 0.000 0.429 77 R N 6.274 126.720 120.500 -0.090 0.000 2.445 77 R HA 0.692 5.032 4.340 -0.000 0.000 0.308 77 R C -0.962 175.242 176.300 -0.161 0.000 0.961 77 R CA -0.774 55.254 56.100 -0.119 0.000 0.862 77 R CB 1.983 32.224 30.300 -0.097 0.000 1.144 77 R HN 0.475 nan 8.270 nan 0.000 0.447 78 L N 3.503 124.567 121.223 -0.266 0.000 2.416 78 L HA 0.347 4.687 4.340 -0.000 0.000 0.262 78 L C -1.340 175.289 176.870 -0.402 0.000 1.093 78 L CA -2.190 52.407 54.840 -0.405 0.000 0.801 78 L CB 1.027 42.629 42.059 -0.760 0.000 1.191 78 L HN 0.339 nan 8.230 nan 0.000 0.459 79 P HA -0.173 nan 4.420 nan 0.000 0.216 79 P C 0.742 178.014 177.300 -0.047 0.000 1.150 79 P CA 1.567 64.624 63.100 -0.071 0.000 0.837 79 P CB 0.066 31.837 31.700 0.118 0.000 0.786 80 F N -1.424 118.526 119.950 -0.001 0.000 2.639 80 F HA 0.390 4.917 4.527 -0.000 0.000 0.302 80 F C 0.524 176.323 175.800 -0.002 0.000 1.097 80 F CA -0.951 57.049 58.000 -0.001 0.000 1.294 80 F CB -0.110 38.890 39.000 -0.001 0.000 1.027 80 F HN -0.248 nan 8.300 nan 0.000 0.550 81 R N -0.658 119.715 120.500 -0.212 0.000 2.604 81 R HA 0.386 4.726 4.340 -0.000 0.000 0.281 81 R C 0.021 176.257 176.300 -0.106 0.000 1.020 81 R CA -0.140 55.901 56.100 -0.098 0.000 0.899 81 R CB 1.147 31.392 30.300 -0.091 0.000 1.205 81 R HN 0.100 nan 8.270 nan 0.000 0.450 82 T N -1.687 112.838 114.554 -0.049 0.000 2.942 82 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 82 T C 0.863 175.536 174.700 -0.045 0.000 1.062 82 T CA 0.711 62.786 62.100 -0.041 0.000 1.139 82 T CB -0.107 68.750 68.868 -0.018 0.000 0.883 82 T HN 0.555 nan 8.240 nan 0.000 0.468 83 T N 4.852 119.380 114.554 -0.042 0.000 2.851 83 T HA 0.408 4.758 4.350 -0.000 0.000 0.298 83 T C -2.460 172.209 174.700 -0.052 0.000 0.977 83 T CA -1.048 61.030 62.100 -0.036 0.000 1.126 83 T CB 0.995 69.850 68.868 -0.023 0.000 0.916 83 T HN 0.254 nan 8.240 nan 0.000 0.529 84 P HA 0.384 nan 4.420 nan 0.000 0.284 84 P C -0.217 177.060 177.300 -0.039 0.000 1.253 84 P CA -0.703 62.367 63.100 -0.050 0.000 0.800 84 P CB 0.495 32.171 31.700 -0.041 0.000 0.961 85 I N 1.953 122.496 120.570 -0.045 0.000 2.683 85 I HA 0.006 4.176 4.170 -0.000 0.000 0.286 85 I C 0.287 176.393 176.117 -0.018 0.000 1.175 85 I CA 0.269 61.552 61.300 -0.028 0.000 1.429 85 I CB 0.308 38.291 38.000 -0.030 0.000 1.371 85 I HN 0.030 nan 8.210 nan 0.000 0.569 86 V N 8.211 128.120 119.914 -0.008 0.000 2.350 86 V HA 0.353 4.473 4.120 -0.000 0.000 0.285 86 V C -0.026 176.072 176.094 0.007 0.000 1.014 86 V CA -0.514 61.785 62.300 -0.002 0.000 0.831 86 V CB 1.309 33.132 31.823 -0.001 0.000 1.000 86 V HN 0.436 nan 8.190 nan 0.000 0.433 87 L N 4.737 125.968 121.223 0.013 0.000 2.287 87 L HA 0.361 4.700 4.340 -0.000 0.000 0.287 87 L C 1.683 178.570 176.870 0.029 0.000 1.022 87 L CA -0.372 54.481 54.840 0.022 0.000 0.814 87 L CB 1.900 43.977 42.059 0.030 0.000 1.217 87 L HN 0.810 nan 8.230 nan 0.000 0.420 88 T N -1.570 112.999 114.554 0.024 0.000 2.788 88 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 88 T C 0.777 175.498 174.700 0.034 0.000 1.044 88 T CA 0.942 63.057 62.100 0.025 0.000 1.139 88 T CB -0.049 68.831 68.868 0.019 0.000 0.867 88 T HN 0.632 nan 8.240 nan 0.000 0.454 89 S N -0.405 115.317 115.700 0.036 0.000 2.588 89 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 89 S C -0.605 174.026 174.600 0.051 0.000 1.157 89 S CA -0.654 57.575 58.200 0.048 0.000 0.824 89 S CB 1.612 64.834 63.200 0.036 0.000 1.126 89 S HN 1.130 nan 8.310 nan 0.000 0.464 90 C N 0.209 119.551 119.300 0.071 0.000 3.292 90 C HA 0.807 5.267 4.460 -0.000 0.000 0.369 90 C C -0.985 174.057 174.990 0.087 0.000 1.664 90 C CA -1.185 57.876 59.018 0.072 0.000 1.204 90 C CB -0.465 27.325 27.740 0.083 0.000 1.978 90 C HN 1.013 nan 8.230 nan 0.000 0.435 91 L N 1.239 122.521 121.223 0.098 0.000 2.399 91 L HA 0.725 5.065 4.340 -0.000 0.000 0.266 91 L C -0.395 176.605 176.870 0.216 0.000 1.114 91 L CA -0.470 54.455 54.840 0.141 0.000 0.804 91 L CB 1.335 43.455 42.059 0.103 0.000 1.146 91 L HN 0.604 nan 8.230 nan 0.000 0.451 92 V N 0.555 120.599 119.914 0.216 0.000 2.487 92 V HA 0.195 4.315 4.120 -0.000 0.000 0.298 92 V C -0.646 175.561 176.094 0.187 0.000 1.028 92 V CA -0.647 61.745 62.300 0.154 0.000 0.860 92 V CB 1.811 33.549 31.823 -0.142 0.000 0.991 92 V HN 0.640 nan 8.190 nan 0.000 0.427 93 D N 3.282 123.769 120.400 0.145 0.000 2.365 93 D HA 0.145 4.785 4.640 -0.000 0.000 0.237 93 D C 1.355 177.522 176.300 -0.222 0.000 1.190 93 D CA 0.134 54.052 54.000 -0.136 0.000 0.867 93 D CB 1.658 42.414 40.800 -0.073 0.000 1.050 93 D HN 0.715 nan 8.370 nan 0.000 0.491 94 T N 1.004 115.377 114.554 -0.302 0.000 3.113 94 T HA 0.038 4.388 4.350 -0.000 0.000 0.256 94 T C 1.139 175.674 174.700 -0.274 0.000 1.131 94 T CA 0.601 62.566 62.100 -0.224 0.000 1.074 94 T CB 0.312 69.076 68.868 -0.174 0.000 0.944 94 T HN 0.204 nan 8.240 nan 0.000 0.516 95 K N 0.852 120.998 120.400 -0.423 0.000 2.431 95 K HA 0.269 4.589 4.320 -0.000 0.000 0.213 95 K C 1.099 177.393 176.600 -0.510 0.000 1.258 95 K CA 0.106 56.113 56.287 -0.467 0.000 0.845 95 K CB -0.033 32.081 32.500 -0.642 0.000 1.498 95 K HN 0.130 nan 8.250 nan 0.000 0.451 96 N N 2.913 121.141 118.700 -0.786 0.000 2.268 96 N HA -0.046 4.694 4.740 -0.000 0.000 0.204 96 N C -0.203 174.852 175.510 -0.759 0.000 1.124 96 N CA 0.156 52.637 53.050 -0.949 0.000 0.838 96 N CB -0.084 37.295 38.487 -1.846 0.000 0.994 96 N HN 0.284 nan 8.380 nan 0.000 0.489 97 N N 0.518 118.943 118.700 -0.459 0.000 2.696 97 N HA -0.218 4.522 4.740 -0.000 0.000 0.254 97 N C -0.833 174.657 175.510 -0.033 0.000 0.988 97 N CA 0.552 53.487 53.050 -0.192 0.000 0.775 97 N CB -1.936 36.492 38.487 -0.099 0.000 0.933 97 N HN 0.214 nan 8.380 nan 0.000 0.539 98 W N -0.218 121.105 121.300 0.038 0.000 2.193 98 W HA 0.468 5.128 4.660 -0.000 0.000 0.338 98 W C 0.779 177.349 176.519 0.086 0.000 1.310 98 W CA -0.490 56.898 57.345 0.071 0.000 1.243 98 W CB 0.193 29.722 29.460 0.115 0.000 1.165 98 W HN 0.404 nan 8.180 nan 0.000 0.566 99 A N 5.091 128.096 122.820 0.308 0.000 2.310 99 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 99 A C -0.993 176.682 177.584 0.152 0.000 1.231 99 A CA -0.612 51.541 52.037 0.193 0.000 0.799 99 A CB 0.361 19.435 19.000 0.123 0.000 1.162 99 A HN 0.516 nan 8.150 nan 0.000 0.486 100 I N 3.411 124.065 120.570 0.139 0.000 2.499 100 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 100 I C -0.660 175.495 176.117 0.064 0.000 1.048 100 I CA -0.377 60.973 61.300 0.083 0.000 1.062 100 I CB 2.060 40.102 38.000 0.070 0.000 1.238 100 I HN 0.509 nan 8.210 nan 0.000 0.426 101 I N 5.470 126.066 120.570 0.043 0.000 2.301 101 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 101 I C 0.882 177.013 176.117 0.024 0.000 1.046 101 I CA 0.041 61.362 61.300 0.035 0.000 1.282 101 I CB 1.053 39.074 38.000 0.035 0.000 1.409 101 I HN 0.679 nan 8.210 nan 0.000 0.484 102 G N 5.321 114.133 108.800 0.020 0.000 2.642 102 G HA2 0.353 4.313 3.960 -0.000 0.000 0.291 102 G HA3 0.353 4.313 3.960 -0.000 0.000 0.291 102 G C 0.692 175.598 174.900 0.010 0.000 1.345 102 G CA -0.548 44.557 45.100 0.008 0.000 1.043 102 G HN 0.585 nan 8.290 nan 0.000 0.528 103 R N -0.249 120.253 120.500 0.004 0.000 2.235 103 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 103 R C 2.051 178.357 176.300 0.010 0.000 1.059 103 R CA 1.199 57.303 56.100 0.008 0.000 0.997 103 R CB -0.029 30.273 30.300 0.003 0.000 0.884 103 R HN 0.704 nan 8.270 nan 0.000 0.462 104 D N 1.133 121.538 120.400 0.008 0.000 2.104 104 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 104 D C 1.635 177.942 176.300 0.013 0.000 0.994 104 D CA 1.737 55.743 54.000 0.010 0.000 0.830 104 D CB -0.333 40.473 40.800 0.010 0.000 0.959 104 D HN 0.172 nan 8.370 nan 0.000 0.452 105 A N 0.271 123.100 122.820 0.015 0.000 1.935 105 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 105 A C 2.590 180.186 177.584 0.021 0.000 1.178 105 A CA 0.614 52.660 52.037 0.014 0.000 0.640 105 A CB -0.723 18.286 19.000 0.014 0.000 0.825 105 A HN 0.245 nan 8.150 nan 0.000 0.447 106 L N -0.566 120.673 121.223 0.026 0.000 2.083 106 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 106 L C 2.821 179.712 176.870 0.034 0.000 1.083 106 L CA 1.758 56.620 54.840 0.037 0.000 0.752 106 L CB -0.539 41.541 42.059 0.035 0.000 0.899 106 L HN 0.580 nan 8.230 nan 0.000 0.433 107 Q N 0.152 119.966 119.800 0.024 0.000 2.077 107 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 107 Q C 2.213 178.226 176.000 0.022 0.000 0.989 107 Q CA 1.905 57.721 55.803 0.021 0.000 0.853 107 Q CB -0.026 28.721 28.738 0.015 0.000 0.907 107 Q HN 0.560 nan 8.270 nan 0.000 0.418 108 Q N -0.773 119.038 119.800 0.019 0.000 2.230 108 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 108 Q C 2.066 178.079 176.000 0.022 0.000 0.963 108 Q CA 1.223 57.035 55.803 0.015 0.000 0.866 108 Q CB 0.128 28.870 28.738 0.007 0.000 0.931 108 Q HN 0.647 nan 8.270 nan 0.000 0.452 109 C N -0.961 118.361 119.300 0.035 0.000 2.688 109 C HA 0.315 4.775 4.460 -0.000 0.000 0.297 109 C C 0.316 175.355 174.990 0.082 0.000 1.308 109 C CA -0.689 58.366 59.018 0.062 0.000 1.726 109 C CB -0.930 26.856 27.740 0.076 0.000 1.982 109 C HN 0.443 nan 8.230 nan 0.000 0.604 110 Q N 0.593 120.424 119.800 0.053 0.000 2.457 110 Q HA -0.152 4.188 4.340 -0.000 0.000 0.283 110 Q C 0.717 176.745 176.000 0.048 0.000 1.234 110 Q CA 0.697 56.525 55.803 0.043 0.000 0.877 110 Q CB -1.888 26.872 28.738 0.036 0.000 1.250 110 Q HN 0.966 nan 8.270 nan 0.000 0.481 111 G N 0.233 109.067 108.800 0.058 0.000 2.491 111 G HA2 0.412 4.372 3.960 -0.000 0.000 0.238 111 G HA3 0.412 4.372 3.960 -0.000 0.000 0.238 111 G C 0.189 175.112 174.900 0.038 0.000 1.277 111 G CA 0.198 45.330 45.100 0.054 0.000 0.851 111 G HN 0.567 nan 8.290 nan 0.000 0.573 112 V N 0.496 120.431 119.914 0.036 0.000 3.078 112 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 112 V C -0.678 175.450 176.094 0.056 0.000 1.138 112 V CA -1.497 60.828 62.300 0.042 0.000 1.007 112 V CB 1.841 33.688 31.823 0.040 0.000 1.045 112 V HN 0.657 nan 8.190 nan 0.000 0.432 113 L N 3.303 124.563 121.223 0.062 0.000 2.292 113 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 113 L C -0.962 175.990 176.870 0.137 0.000 1.065 113 L CA -0.280 54.604 54.840 0.072 0.000 0.806 113 L CB 0.966 43.047 42.059 0.037 0.000 1.175 113 L HN 0.876 nan 8.230 nan 0.000 0.431 114 Y N 5.833 126.127 120.300 -0.010 0.000 2.328 114 Y HA 0.559 5.109 4.550 -0.000 0.000 0.333 114 Y C -1.357 174.537 175.900 -0.010 0.000 0.958 114 Y CA -1.200 56.894 58.100 -0.010 0.000 1.167 114 Y CB 1.041 39.493 38.460 -0.013 0.000 1.151 114 Y HN 0.472 nan 8.280 nan 0.000 0.470 115 L N 9.168 130.121 121.223 -0.451 0.000 2.276 115 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 115 L C -1.924 174.494 176.870 -0.754 0.000 1.024 115 L CA -1.827 52.724 54.840 -0.482 0.000 0.826 115 L CB 0.858 42.786 42.059 -0.219 0.000 1.211 115 L HN 0.584 nan 8.230 nan 0.000 0.422 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.755 63.100 -0.575 0.000 0.800 116 P CB 0.000 31.525 31.700 -0.292 0.000 0.726