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 3liv_1_B 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 0.000 177.180 177.300 -0.199 0.000 1.155 1 P CA 0.000 62.916 63.100 -0.306 0.000 0.800 1 P CB 0.000 31.555 31.700 -0.241 0.000 0.726 2 V N 1.017 120.857 119.914 -0.123 0.000 2.406 2 V HA 0.310 4.429 4.120 -0.002 0.000 0.272 2 V C 0.442 176.508 176.094 -0.047 0.000 1.043 2 V CA -0.243 62.014 62.300 -0.072 0.000 0.915 2 V CB 0.691 32.482 31.823 -0.053 0.000 0.988 2 V HN 0.311 nan 8.190 nan 0.000 0.466 3 I N 8.321 128.875 120.570 -0.027 0.000 2.328 3 I HA 0.362 4.531 4.170 -0.002 0.000 0.287 3 I C -1.668 174.451 176.117 0.004 0.000 1.012 3 I CA -1.506 59.789 61.300 -0.009 0.000 1.195 3 I CB 1.385 39.385 38.000 -0.000 0.000 1.350 3 I HN 0.526 nan 8.210 nan 0.000 0.464 4 P HA 0.316 nan 4.420 nan 0.000 0.274 4 P C -1.006 176.298 177.300 0.005 0.000 1.246 4 P CA -0.354 62.751 63.100 0.008 0.000 0.795 4 P CB 0.965 32.668 31.700 0.005 0.000 1.006 5 L N 1.363 122.589 121.223 0.004 0.000 2.325 5 L HA 0.473 4.811 4.340 -0.002 0.000 0.281 5 L C -0.136 176.732 176.870 -0.004 0.000 1.004 5 L CA -0.421 54.418 54.840 -0.001 0.000 0.823 5 L CB 1.641 43.698 42.059 -0.003 0.000 1.236 5 L HN 0.345 nan 8.230 nan 0.000 0.415 6 D N 4.392 124.789 120.400 -0.006 0.000 2.896 6 D HA 0.333 4.971 4.640 -0.002 0.000 0.241 6 D C -1.914 174.380 176.300 -0.009 0.000 1.188 6 D CA -1.576 52.421 54.000 -0.006 0.000 0.879 6 D CB 3.083 43.881 40.800 -0.004 0.000 1.553 6 D HN 0.151 nan 8.370 nan 0.000 0.515 7 P HA -0.023 nan 4.420 nan 0.000 0.219 7 P C 0.975 178.268 177.300 -0.012 0.000 1.150 7 P CA 0.546 63.639 63.100 -0.012 0.000 0.814 7 P CB 0.251 31.945 31.700 -0.011 0.000 0.787 8 A N -0.273 122.542 122.820 -0.008 0.000 2.121 8 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 8 A C 1.606 179.186 177.584 -0.007 0.000 1.154 8 A CA 0.502 52.535 52.037 -0.006 0.000 0.679 8 A CB -0.725 18.273 19.000 -0.003 0.000 0.795 8 A HN 0.148 nan 8.150 nan 0.000 0.458 9 R N 0.114 120.609 120.500 -0.008 0.000 2.467 9 R HA 0.332 4.670 4.340 -0.002 0.000 0.299 9 R C -0.957 175.335 176.300 -0.012 0.000 1.120 9 R CA -0.617 55.479 56.100 -0.007 0.000 0.940 9 R CB 0.476 30.774 30.300 -0.003 0.000 1.161 9 R HN 0.321 nan 8.270 nan 0.000 0.506 10 R N 4.125 124.614 120.500 -0.018 0.000 2.494 10 R HA 0.003 4.341 4.340 -0.002 0.000 0.291 10 R C -1.899 174.392 176.300 -0.015 0.000 0.953 10 R CA -0.617 55.467 56.100 -0.026 0.000 1.098 10 R CB 0.175 30.453 30.300 -0.038 0.000 0.911 10 R HN 0.415 nan 8.270 nan 0.000 0.407 11 P HA 0.024 nan 4.420 nan 0.000 0.275 11 P C -0.531 176.772 177.300 0.004 0.000 1.276 11 P CA -0.078 63.021 63.100 -0.000 0.000 0.782 11 P CB 0.793 32.494 31.700 0.001 0.000 0.851 12 V N 2.434 122.356 119.914 0.013 0.000 3.019 12 V HA 0.705 4.824 4.120 -0.002 0.000 0.317 12 V C -0.237 175.880 176.094 0.038 0.000 1.094 12 V CA -1.153 61.159 62.300 0.019 0.000 1.000 12 V CB 2.635 34.467 31.823 0.015 0.000 1.060 12 V HN 0.448 nan 8.190 nan 0.000 0.443 13 I N 0.599 121.194 120.570 0.042 0.000 2.827 13 I HA 0.500 4.669 4.170 -0.002 0.000 0.298 13 I C -0.722 175.417 176.117 0.038 0.000 1.235 13 I CA -0.950 60.385 61.300 0.058 0.000 1.021 13 I CB 2.604 40.656 38.000 0.087 0.000 1.259 13 I HN 0.757 nan 8.210 nan 0.000 0.427 14 K N 4.833 125.254 120.400 0.035 0.000 2.284 14 K HA 0.587 4.905 4.320 -0.002 0.000 0.287 14 K C -0.669 175.925 176.600 -0.009 0.000 1.081 14 K CA -0.075 56.222 56.287 0.015 0.000 0.910 14 K CB 1.088 33.598 32.500 0.017 0.000 1.088 14 K HN 0.539 nan 8.250 nan 0.000 0.478 15 A N 3.563 126.375 122.820 -0.014 0.000 2.350 15 A HA 0.335 4.653 4.320 -0.002 0.000 0.324 15 A C -1.104 176.459 177.584 -0.035 0.000 1.118 15 A CA -0.705 51.311 52.037 -0.036 0.000 0.783 15 A CB 1.233 20.218 19.000 -0.024 0.000 1.236 15 A HN 0.699 nan 8.150 nan 0.000 0.457 16 Q N 1.896 121.666 119.800 -0.049 0.000 2.340 16 Q HA 0.575 4.913 4.340 -0.002 0.000 0.259 16 Q C -1.636 174.333 176.000 -0.052 0.000 0.964 16 Q CA -0.347 55.430 55.803 -0.044 0.000 0.900 16 Q CB 1.237 29.951 28.738 -0.039 0.000 1.228 16 Q HN 0.499 nan 8.270 nan 0.000 0.449 17 V N 4.191 124.067 119.914 -0.063 0.000 2.398 17 V HA 0.245 4.364 4.120 -0.002 0.000 0.286 17 V C -0.622 175.405 176.094 -0.113 0.000 1.026 17 V CA -0.692 61.561 62.300 -0.079 0.000 0.868 17 V CB 1.635 33.411 31.823 -0.077 0.000 0.982 17 V HN 0.787 nan 8.190 nan 0.000 0.443 18 D N 3.292 123.634 120.400 -0.097 0.000 2.427 18 D HA 0.214 4.853 4.640 -0.002 0.000 0.226 18 D C 1.198 177.418 176.300 -0.133 0.000 1.076 18 D CA -0.138 53.797 54.000 -0.108 0.000 0.849 18 D CB 1.912 42.676 40.800 -0.060 0.000 1.052 18 D HN 0.669 nan 8.370 nan 0.000 0.515 19 T N 0.467 114.878 114.554 -0.237 0.000 3.113 19 T HA -0.049 4.300 4.350 -0.002 0.000 0.256 19 T C 0.905 175.536 174.700 -0.114 0.000 1.131 19 T CA 0.361 62.291 62.100 -0.284 0.000 1.074 19 T CB -0.127 68.233 68.868 -0.847 0.000 0.944 19 T HN 0.616 nan 8.240 nan 0.000 0.516 20 Q N -0.275 119.471 119.800 -0.089 0.000 2.385 20 Q HA -0.194 4.144 4.340 -0.002 0.000 0.215 20 Q C 1.029 177.025 176.000 -0.008 0.000 0.671 20 Q CA 1.450 57.236 55.803 -0.027 0.000 1.335 20 Q CB -2.662 26.079 28.738 0.005 0.000 1.425 20 Q HN 0.840 nan 8.270 nan 0.000 0.781 21 T N -3.639 110.896 114.554 -0.031 0.000 3.003 21 T HA 0.371 4.719 4.350 -0.002 0.000 0.261 21 T C 0.418 175.110 174.700 -0.013 0.000 1.003 21 T CA 0.669 62.777 62.100 0.013 0.000 0.917 21 T CB 0.770 69.697 68.868 0.098 0.000 1.084 21 T HN 0.460 nan 8.240 nan 0.000 0.522 22 S N 0.650 116.311 115.700 -0.064 0.000 2.703 22 S HA 0.359 4.827 4.470 -0.002 0.000 0.273 22 S C -0.653 173.912 174.600 -0.058 0.000 1.178 22 S CA -1.035 57.139 58.200 -0.043 0.000 0.838 22 S CB 0.507 63.666 63.200 -0.068 0.000 1.178 22 S HN 0.627 nan 8.310 nan 0.000 0.494 23 H N 0.414 119.455 119.070 -0.049 0.000 2.852 23 H HA 0.413 4.968 4.556 -0.001 0.000 0.362 23 H C -2.910 172.379 175.328 -0.065 0.000 1.122 23 H CA -0.728 55.291 56.048 -0.048 0.000 1.419 23 H CB -0.649 29.092 29.762 -0.033 0.000 1.401 23 H HN 0.321 nan 8.280 nan 0.000 0.609 24 P HA 0.140 nan 4.420 nan 0.000 0.267 24 P C -0.721 176.522 177.300 -0.095 0.000 1.200 24 P CA 0.255 63.311 63.100 -0.074 0.000 0.772 24 P CB 0.558 32.259 31.700 0.001 0.000 0.855 25 K N 0.810 121.131 120.400 -0.132 0.000 2.469 25 K HA 0.446 4.764 4.320 -0.002 0.000 0.254 25 K C -0.644 175.923 176.600 -0.055 0.000 0.939 25 K CA -0.703 55.521 56.287 -0.105 0.000 0.812 25 K CB 1.774 34.161 32.500 -0.189 0.000 1.301 25 K HN 0.234 nan 8.250 nan 0.000 0.433 26 T N 2.944 117.485 114.554 -0.021 0.000 2.869 26 T HA 0.468 4.817 4.350 -0.002 0.000 0.295 26 T C 0.163 174.858 174.700 -0.009 0.000 0.987 26 T CA -0.379 61.714 62.100 -0.012 0.000 1.109 26 T CB -0.001 68.868 68.868 0.002 0.000 0.932 26 T HN 0.516 nan 8.240 nan 0.000 0.518 27 I N -1.054 119.513 120.570 -0.004 0.000 2.994 27 I HA 0.624 4.792 4.170 -0.002 0.000 0.306 27 I C -0.714 175.414 176.117 0.018 0.000 1.195 27 I CA -1.166 60.140 61.300 0.010 0.000 1.001 27 I CB 2.374 40.383 38.000 0.015 0.000 1.244 27 I HN 0.309 nan 8.210 nan 0.000 0.437 28 E N 2.885 123.102 120.200 0.029 0.000 2.115 28 E HA 0.606 4.955 4.350 -0.002 0.000 0.282 28 E C -0.788 175.833 176.600 0.036 0.000 0.987 28 E CA -0.599 55.819 56.400 0.030 0.000 0.797 28 E CB 2.021 31.739 29.700 0.030 0.000 1.086 28 E HN 0.753 nan 8.360 nan 0.000 0.397 29 A N 3.512 126.351 122.820 0.031 0.000 2.340 29 A HA 0.463 4.782 4.320 -0.002 0.000 0.331 29 A C -0.865 176.731 177.584 0.019 0.000 1.140 29 A CA -0.751 51.306 52.037 0.034 0.000 0.801 29 A CB 0.935 19.957 19.000 0.037 0.000 1.234 29 A HN 0.526 nan 8.150 nan 0.000 0.469 30 L N 2.417 123.642 121.223 0.004 0.000 2.281 30 L HA 0.422 4.760 4.340 -0.002 0.000 0.285 30 L C -0.868 175.997 176.870 -0.007 0.000 1.074 30 L CA -0.376 54.452 54.840 -0.021 0.000 0.817 30 L CB 0.451 42.467 42.059 -0.072 0.000 1.168 30 L HN 0.509 nan 8.230 nan 0.000 0.434 31 L N 5.555 126.779 121.223 0.002 0.000 2.407 31 L HA 0.282 4.621 4.340 -0.002 0.000 0.282 31 L C -0.308 176.560 176.870 -0.002 0.000 1.110 31 L CA 0.451 55.298 54.840 0.013 0.000 0.863 31 L CB -0.168 41.907 42.059 0.027 0.000 1.207 31 L HN 0.619 nan 8.230 nan 0.000 0.454 32 D N 1.396 121.794 120.400 -0.003 0.000 2.440 32 D HA 0.162 4.800 4.640 -0.002 0.000 0.252 32 D C 1.060 177.355 176.300 -0.009 0.000 1.180 32 D CA -0.190 53.801 54.000 -0.016 0.000 0.894 32 D CB 1.282 42.062 40.800 -0.034 0.000 1.111 32 D HN 0.564 nan 8.370 nan 0.000 0.544 33 T N -0.174 114.375 114.554 -0.008 0.000 3.118 33 T HA 0.112 4.461 4.350 -0.002 0.000 0.260 33 T C 1.553 176.247 174.700 -0.010 0.000 1.139 33 T CA 0.496 62.594 62.100 -0.003 0.000 1.085 33 T CB 0.199 69.067 68.868 -0.000 0.000 0.934 33 T HN 0.301 nan 8.240 nan 0.000 0.518 34 G N 0.488 109.278 108.800 -0.017 0.000 3.088 34 G HA2 0.525 4.483 3.960 -0.002 0.000 0.217 34 G HA3 0.525 4.483 3.960 -0.002 0.000 0.217 34 G C 0.449 175.334 174.900 -0.025 0.000 1.159 34 G CA -0.027 45.060 45.100 -0.021 0.000 0.760 34 G HN 0.759 nan 8.290 nan 0.000 0.550 35 A N 0.586 123.392 122.820 -0.023 0.000 2.276 35 A HA 0.504 4.822 4.320 -0.002 0.000 0.300 35 A C 0.743 178.315 177.584 -0.020 0.000 1.235 35 A CA -0.428 51.593 52.037 -0.026 0.000 0.867 35 A CB 0.679 19.667 19.000 -0.020 0.000 1.137 35 A HN 0.054 nan 8.150 nan 0.000 0.527 36 D N 1.349 121.733 120.400 -0.027 0.000 2.144 36 D HA -0.034 4.604 4.640 -0.002 0.000 0.200 36 D C 0.545 176.837 176.300 -0.013 0.000 0.978 36 D CA 1.628 55.615 54.000 -0.020 0.000 0.833 36 D CB 0.071 40.855 40.800 -0.028 0.000 0.961 36 D HN 0.645 nan 8.370 nan 0.000 0.470 37 M N -0.354 119.235 119.600 -0.018 0.000 2.501 37 M HA 0.221 4.699 4.480 -0.002 0.000 0.293 37 M C -0.957 175.349 176.300 0.010 0.000 1.192 37 M CA -0.414 54.883 55.300 -0.004 0.000 0.886 37 M CB 2.380 34.972 32.600 -0.013 0.000 1.710 37 M HN -0.322 nan 8.290 nan 0.000 0.457 38 T N 2.450 117.023 114.554 0.032 0.000 2.926 38 T HA 0.384 4.733 4.350 -0.002 0.000 0.307 38 T C -0.741 174.012 174.700 0.089 0.000 1.059 38 T CA -0.277 61.856 62.100 0.055 0.000 1.122 38 T CB 0.529 69.430 68.868 0.055 0.000 0.972 38 T HN 0.451 nan 8.240 nan 0.000 0.545 39 V N 4.579 124.571 119.914 0.129 0.000 2.540 39 V HA 0.617 4.736 4.120 -0.002 0.000 0.302 39 V C 0.013 176.236 176.094 0.215 0.000 1.035 39 V CA -0.866 61.564 62.300 0.217 0.000 0.873 39 V CB 1.343 33.363 31.823 0.329 0.000 0.992 39 V HN 0.811 nan 8.190 nan 0.000 0.428 40 I N 2.646 123.353 120.570 0.229 0.000 2.785 40 I HA 0.781 4.949 4.170 -0.002 0.000 0.302 40 I C -2.832 173.416 176.117 0.218 0.000 1.069 40 I CA -2.870 58.551 61.300 0.203 0.000 1.045 40 I CB 2.656 40.759 38.000 0.172 0.000 1.236 40 I HN 0.345 nan 8.210 nan 0.000 0.429 41 P HA 0.161 nan 4.420 nan 0.000 0.269 41 P C 0.507 177.920 177.300 0.187 0.000 1.215 41 P CA -0.102 63.075 63.100 0.128 0.000 0.780 41 P CB 0.981 32.732 31.700 0.086 0.000 0.898 42 I N 2.115 122.756 120.570 0.119 0.000 2.614 42 I HA -0.177 3.991 4.170 -0.002 0.000 0.258 42 I C 1.996 178.222 176.117 0.182 0.000 1.189 42 I CA 1.272 62.670 61.300 0.164 0.000 1.462 42 I CB -0.694 37.309 38.000 0.006 0.000 1.092 42 I HN 0.385 nan 8.210 nan 0.000 0.442 43 A N 0.094 122.967 122.820 0.090 0.000 2.076 43 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 43 A C 2.203 179.799 177.584 0.019 0.000 1.160 43 A CA 1.501 53.564 52.037 0.043 0.000 0.653 43 A CB -0.877 18.132 19.000 0.015 0.000 0.801 43 A HN 0.512 nan 8.150 nan 0.000 0.455 44 L N -2.031 119.197 121.223 0.009 0.000 2.201 44 L HA -0.006 4.332 4.340 -0.002 0.000 0.212 44 L C 0.677 177.406 176.870 -0.234 0.000 1.105 44 L CA 0.198 54.943 54.840 -0.160 0.000 0.775 44 L CB -0.346 41.546 42.059 -0.280 0.000 0.913 44 L HN 0.309 nan 8.230 nan 0.000 0.440 45 F N -1.066 118.861 119.950 -0.037 0.000 2.368 45 F HA 0.223 4.750 4.527 -0.001 0.000 0.315 45 F C 0.965 176.748 175.800 -0.028 0.000 1.145 45 F CA -0.320 57.663 58.000 -0.029 0.000 1.095 45 F CB 0.942 39.930 39.000 -0.019 0.000 1.286 45 F HN -0.324 nan 8.300 nan 0.000 0.530 46 S N -0.224 115.598 115.700 0.204 0.000 2.585 46 S HA 0.177 4.645 4.470 -0.002 0.000 0.277 46 S C 1.029 175.682 174.600 0.089 0.000 1.241 46 S CA -0.548 57.715 58.200 0.105 0.000 1.041 46 S CB 1.274 64.517 63.200 0.073 0.000 0.987 46 S HN 0.629 nan 8.310 nan 0.000 0.512 47 S N 3.278 119.008 115.700 0.050 0.000 2.407 47 S HA -0.127 4.342 4.470 -0.002 0.000 0.235 47 S C 1.005 175.616 174.600 0.019 0.000 1.036 47 S CA 1.480 59.695 58.200 0.026 0.000 1.013 47 S CB -0.576 62.633 63.200 0.015 0.000 0.820 47 S HN 0.749 nan 8.310 nan 0.000 0.476 48 N N 0.113 118.830 118.700 0.028 0.000 2.318 48 N HA 0.270 5.008 4.740 -0.002 0.000 0.283 48 N C -0.408 175.121 175.510 0.031 0.000 1.306 48 N CA 0.542 53.605 53.050 0.023 0.000 0.941 48 N CB -0.019 38.485 38.487 0.029 0.000 1.059 48 N HN 0.026 nan 8.380 nan 0.000 0.496 49 T N 0.235 114.809 114.554 0.034 0.000 1.117 49 T HA -0.047 4.302 4.350 -0.002 0.000 0.715 49 T C -2.855 171.834 174.700 -0.018 0.000 0.976 49 T CA -0.809 61.312 62.100 0.035 0.000 3.779 49 T CB -0.969 67.954 68.868 0.092 0.000 2.152 49 T HN 0.378 nan 8.240 nan 0.000 0.403 50 P HA 0.582 nan 4.420 nan 0.000 0.271 50 P C -0.476 176.783 177.300 -0.068 0.000 1.226 50 P CA -0.352 62.728 63.100 -0.033 0.000 0.765 50 P CB 0.507 32.199 31.700 -0.013 0.000 0.835 51 L N 3.107 124.275 121.223 -0.092 0.000 2.410 51 L HA 0.427 4.766 4.340 -0.002 0.000 0.270 51 L C 0.304 177.131 176.870 -0.073 0.000 0.983 51 L CA -1.040 53.728 54.840 -0.121 0.000 0.822 51 L CB 2.169 44.101 42.059 -0.212 0.000 1.285 51 L HN 0.199 nan 8.230 nan 0.000 0.409 52 K N 1.795 122.165 120.400 -0.052 0.000 2.258 52 K HA 0.230 4.548 4.320 -0.002 0.000 0.264 52 K C -0.334 176.255 176.600 -0.019 0.000 1.007 52 K CA -0.631 55.639 56.287 -0.027 0.000 0.941 52 K CB 0.421 32.913 32.500 -0.014 0.000 0.966 52 K HN 0.377 nan 8.250 nan 0.000 0.480 53 N N 0.688 119.382 118.700 -0.009 0.000 2.399 53 N HA 0.194 4.933 4.740 -0.002 0.000 0.250 53 N C -0.425 175.095 175.510 0.016 0.000 1.272 53 N CA 0.091 53.144 53.050 0.005 0.000 0.928 53 N CB 1.256 39.745 38.487 0.004 0.000 1.158 53 N HN 0.510 nan 8.380 nan 0.000 0.463 54 T N -1.066 113.507 114.554 0.033 0.000 3.225 54 T HA 0.194 4.542 4.350 -0.002 0.000 0.356 54 T C -1.349 173.379 174.700 0.046 0.000 1.460 54 T CA -0.557 61.564 62.100 0.035 0.000 1.126 54 T CB 0.635 69.526 68.868 0.038 0.000 1.321 54 T HN 0.317 nan 8.240 nan 0.000 0.478 55 S N 2.299 118.013 115.700 0.023 0.000 2.525 55 S HA 0.771 5.239 4.470 -0.002 0.000 0.278 55 S C -0.671 173.927 174.600 -0.002 0.000 1.234 55 S CA -0.403 57.807 58.200 0.016 0.000 1.058 55 S CB 0.439 63.640 63.200 0.002 0.000 0.983 55 S HN 0.592 nan 8.310 nan 0.000 0.495 56 V N 6.055 125.965 119.914 -0.008 0.000 2.623 56 V HA 0.458 4.576 4.120 -0.002 0.000 0.304 56 V C -0.548 175.504 176.094 -0.070 0.000 1.054 56 V CA -0.757 61.493 62.300 -0.083 0.000 0.882 56 V CB 1.828 33.518 31.823 -0.222 0.000 1.002 56 V HN 0.793 nan 8.190 nan 0.000 0.424 57 L N 4.059 125.236 121.223 -0.077 0.000 2.272 57 L HA 0.863 5.201 4.340 -0.002 0.000 0.289 57 L C 0.459 177.300 176.870 -0.048 0.000 1.032 57 L CA 0.187 54.999 54.840 -0.046 0.000 0.810 57 L CB 1.257 43.296 42.059 -0.034 0.000 1.205 57 L HN 0.863 nan 8.230 nan 0.000 0.422 58 G N 1.664 110.459 108.800 -0.009 0.000 3.015 58 G HA2 0.504 4.463 3.960 -0.002 0.000 0.281 58 G HA3 0.504 4.463 3.960 -0.002 0.000 0.281 58 G C 0.490 175.410 174.900 0.033 0.000 1.386 58 G CA 0.138 45.250 45.100 0.019 0.000 0.959 58 G HN 0.717 nan 8.290 nan 0.000 0.522 59 A N -0.679 122.168 122.820 0.044 0.000 1.948 59 A HA 0.075 4.393 4.320 -0.002 0.000 0.220 59 A C 2.429 180.047 177.584 0.057 0.000 1.177 59 A CA 2.484 54.546 52.037 0.041 0.000 0.636 59 A CB -0.953 18.070 19.000 0.038 0.000 0.815 59 A HN 1.413 nan 8.150 nan 0.000 0.449 60 G N -1.628 107.228 108.800 0.092 0.000 2.708 60 G HA2 0.405 4.364 3.960 -0.002 0.000 0.210 60 G HA3 0.405 4.364 3.960 -0.002 0.000 0.210 60 G C 0.945 175.878 174.900 0.054 0.000 1.141 60 G CA 0.779 45.936 45.100 0.094 0.000 0.788 60 G HN 1.713 nan 8.290 nan 0.000 0.531 61 G N -1.160 107.660 108.800 0.034 0.000 2.466 61 G HA2 0.065 4.023 3.960 -0.002 0.000 0.316 61 G HA3 0.065 4.023 3.960 -0.002 0.000 0.316 61 G C -0.702 174.196 174.900 -0.004 0.000 1.270 61 G CA -0.151 44.955 45.100 0.010 0.000 0.982 61 G HN 0.605 nan 8.290 nan 0.000 0.506 62 Q N -0.512 119.276 119.800 -0.020 0.000 2.235 62 Q HA 0.697 5.035 4.340 -0.002 0.000 0.250 62 Q C -0.097 175.866 176.000 -0.061 0.000 0.909 62 Q CA 0.371 56.156 55.803 -0.029 0.000 0.910 62 Q CB 1.586 30.311 28.738 -0.021 0.000 1.223 62 Q HN 0.975 nan 8.270 nan 0.000 0.432 63 T N 2.883 117.402 114.554 -0.058 0.000 2.921 63 T HA 0.271 4.620 4.350 -0.002 0.000 0.297 63 T C -0.179 174.514 174.700 -0.012 0.000 1.013 63 T CA -0.595 61.440 62.100 -0.108 0.000 0.990 63 T CB 0.991 69.689 68.868 -0.284 0.000 1.023 63 T HN 0.640 nan 8.240 nan 0.000 0.447 64 Q N 2.562 122.356 119.800 -0.010 0.000 2.354 64 Q HA 0.135 4.473 4.340 -0.002 0.000 0.203 64 Q C 0.598 176.630 176.000 0.054 0.000 0.933 64 Q CA 0.991 56.809 55.803 0.025 0.000 0.901 64 Q CB 0.305 29.051 28.738 0.013 0.000 1.007 64 Q HN 0.898 nan 8.270 nan 0.000 0.495 65 D N -3.047 117.401 120.400 0.080 0.000 2.486 65 D HA 0.036 4.674 4.640 -0.002 0.000 0.243 65 D C 1.247 177.614 176.300 0.111 0.000 1.146 65 D CA -0.121 53.932 54.000 0.089 0.000 0.821 65 D CB -0.429 40.413 40.800 0.070 0.000 1.201 65 D HN 0.214 nan 8.370 nan 0.000 0.525 66 H N -0.497 118.527 119.070 -0.076 0.000 2.357 66 H HA 0.086 4.640 4.556 -0.003 0.000 0.301 66 H C -0.135 174.900 175.328 -0.487 0.000 1.082 66 H CA 0.580 56.444 56.048 -0.307 0.000 1.342 66 H CB 0.194 29.728 29.762 -0.380 0.000 1.389 66 H HN 0.098 nan 8.280 nan 0.000 0.511 67 F N 1.001 121.003 119.950 0.087 0.000 2.443 67 F HA 0.367 4.892 4.527 -0.003 0.000 0.335 67 F C 0.287 176.086 175.800 -0.002 0.000 1.104 67 F CA -0.811 57.209 58.000 0.033 0.000 1.013 67 F CB 1.561 40.588 39.000 0.045 0.000 1.136 67 F HN -0.216 nan 8.300 nan 0.000 0.470 68 K N 2.025 122.502 120.400 0.129 0.000 2.352 68 K HA 0.660 4.978 4.320 -0.002 0.000 0.240 68 K C -1.575 175.048 176.600 0.038 0.000 1.017 68 K CA -1.216 55.095 56.287 0.040 0.000 0.851 68 K CB 2.645 35.112 32.500 -0.055 0.000 1.261 68 K HN 0.338 nan 8.250 nan 0.000 0.451 69 L N 1.064 122.287 121.223 0.000 0.000 2.331 69 L HA 0.272 4.610 4.340 -0.002 0.000 0.275 69 L C 0.069 176.916 176.870 -0.038 0.000 1.022 69 L CA -0.012 54.830 54.840 0.003 0.000 0.812 69 L CB 1.644 43.710 42.059 0.011 0.000 1.257 69 L HN 0.782 nan 8.230 nan 0.000 0.435 70 T N -0.344 114.208 114.554 -0.003 0.000 2.918 70 T HA 0.184 4.532 4.350 -0.002 0.000 0.302 70 T C 1.058 175.769 174.700 0.018 0.000 1.045 70 T CA -0.291 61.813 62.100 0.007 0.000 1.114 70 T CB 0.775 69.721 68.868 0.130 0.000 0.965 70 T HN 0.561 nan 8.240 nan 0.000 0.540 71 S N 1.651 117.363 115.700 0.019 0.000 2.377 71 S HA 0.188 4.657 4.470 -0.002 0.000 0.223 71 S C 0.699 175.327 174.600 0.047 0.000 1.030 71 S CA 0.357 58.573 58.200 0.027 0.000 0.970 71 S CB -0.416 62.797 63.200 0.020 0.000 0.830 71 S HN 0.588 nan 8.310 nan 0.000 0.473 72 L N 1.194 122.463 121.223 0.077 0.000 2.322 72 L HA 0.488 4.826 4.340 -0.002 0.000 0.269 72 L C -2.631 174.285 176.870 0.078 0.000 1.012 72 L CA -2.693 52.190 54.840 0.071 0.000 0.815 72 L CB 0.826 42.929 42.059 0.074 0.000 1.295 72 L HN -0.127 nan 8.230 nan 0.000 0.438 73 P HA 0.063 nan 4.420 nan 0.000 0.269 73 P C -1.074 176.256 177.300 0.050 0.000 1.217 73 P CA -0.173 62.956 63.100 0.048 0.000 0.783 73 P CB 0.600 32.318 31.700 0.031 0.000 0.898 74 V N 3.332 123.273 119.914 0.046 0.000 2.448 74 V HA 0.311 4.429 4.120 -0.002 0.000 0.295 74 V C 0.113 176.210 176.094 0.006 0.000 1.025 74 V CA -0.574 61.742 62.300 0.028 0.000 0.859 74 V CB 1.239 33.094 31.823 0.054 0.000 0.988 74 V HN 0.314 nan 8.190 nan 0.000 0.431 75 L N 6.011 127.225 121.223 -0.014 0.000 2.289 75 L HA 0.634 4.973 4.340 -0.002 0.000 0.285 75 L C -0.595 176.257 176.870 -0.031 0.000 1.049 75 L CA -0.348 54.480 54.840 -0.019 0.000 0.804 75 L CB 1.419 43.465 42.059 -0.022 0.000 1.195 75 L HN 0.456 nan 8.230 nan 0.000 0.428 76 I N 2.875 123.427 120.570 -0.031 0.000 2.498 76 I HA 0.421 4.589 4.170 -0.002 0.000 0.290 76 I C -0.406 175.673 176.117 -0.063 0.000 1.032 76 I CA -0.685 60.589 61.300 -0.043 0.000 1.073 76 I CB 2.360 40.342 38.000 -0.031 0.000 1.251 76 I HN 0.508 nan 8.210 nan 0.000 0.426 77 R N 5.635 126.088 120.500 -0.078 0.000 2.360 77 R HA 0.615 4.954 4.340 -0.002 0.000 0.318 77 R C -1.132 175.071 176.300 -0.161 0.000 0.950 77 R CA -0.345 55.690 56.100 -0.108 0.000 0.837 77 R CB 1.096 31.347 30.300 -0.081 0.000 1.165 77 R HN 0.529 nan 8.270 nan 0.000 0.458 78 L N 5.560 126.621 121.223 -0.271 0.000 2.421 78 L HA 0.435 4.774 4.340 -0.002 0.000 0.263 78 L C -1.226 175.354 176.870 -0.484 0.000 1.122 78 L CA -2.081 52.491 54.840 -0.445 0.000 0.804 78 L CB 1.127 42.735 42.059 -0.751 0.000 1.150 78 L HN 0.503 nan 8.230 nan 0.000 0.457 79 P HA -0.131 nan 4.420 nan 0.000 0.220 79 P C 0.956 178.201 177.300 -0.091 0.000 1.148 79 P CA 1.293 64.304 63.100 -0.148 0.000 0.803 79 P CB 0.125 31.837 31.700 0.019 0.000 0.782 80 F N -0.750 119.201 119.950 0.002 0.000 2.138 80 F HA 0.216 4.741 4.527 -0.002 0.000 0.283 80 F C 1.012 176.812 175.800 0.000 0.000 1.100 80 F CA -0.386 57.614 58.000 0.000 0.000 1.189 80 F CB -1.665 37.335 39.000 -0.001 0.000 1.060 80 F HN -0.436 nan 8.300 nan 0.000 0.492 81 R N 1.682 122.142 120.500 -0.067 0.000 2.449 81 R HA 0.129 4.467 4.340 -0.002 0.000 0.296 81 R C 1.036 177.294 176.300 -0.070 0.000 1.047 81 R CA 0.576 56.672 56.100 -0.008 0.000 1.018 81 R CB 0.421 30.724 30.300 0.006 0.000 0.962 81 R HN 0.434 nan 8.270 nan 0.000 0.428 82 T N -1.580 112.963 114.554 -0.017 0.000 3.072 82 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 82 T C 1.050 175.733 174.700 -0.028 0.000 1.127 82 T CA 0.549 62.635 62.100 -0.023 0.000 1.107 82 T CB 0.127 68.993 68.868 -0.003 0.000 0.910 82 T HN 0.476 nan 8.240 nan 0.000 0.513 83 T N 3.948 118.486 114.554 -0.027 0.000 2.756 83 T HA 0.420 4.769 4.350 -0.002 0.000 0.290 83 T C -2.796 171.883 174.700 -0.035 0.000 0.985 83 T CA -2.267 59.820 62.100 -0.022 0.000 0.955 83 T CB 0.793 69.658 68.868 -0.006 0.000 0.930 83 T HN 0.002 nan 8.240 nan 0.000 0.451 84 P HA 0.228 nan 4.420 nan 0.000 0.268 84 P C -0.102 177.182 177.300 -0.026 0.000 1.204 84 P CA -0.251 62.826 63.100 -0.038 0.000 0.768 84 P CB 0.537 32.219 31.700 -0.030 0.000 0.842 85 I N 2.076 122.628 120.570 -0.030 0.000 2.648 85 I HA 0.061 4.229 4.170 -0.002 0.000 0.284 85 I C 0.332 176.443 176.117 -0.009 0.000 1.153 85 I CA -0.009 61.282 61.300 -0.015 0.000 1.426 85 I CB 0.537 38.528 38.000 -0.015 0.000 1.381 85 I HN 0.046 nan 8.210 nan 0.000 0.571 86 V N 7.661 127.575 119.914 -0.000 0.000 2.419 86 V HA 0.346 4.465 4.120 -0.002 0.000 0.287 86 V C -0.165 175.937 176.094 0.012 0.000 1.017 86 V CA -0.526 61.777 62.300 0.005 0.000 0.844 86 V CB 1.318 33.144 31.823 0.005 0.000 1.011 86 V HN 0.441 nan 8.190 nan 0.000 0.429 87 L N 3.752 124.986 121.223 0.018 0.000 2.275 87 L HA 0.390 4.728 4.340 -0.002 0.000 0.288 87 L C 1.571 178.459 176.870 0.030 0.000 1.046 87 L CA -0.234 54.621 54.840 0.025 0.000 0.805 87 L CB 1.525 43.603 42.059 0.032 0.000 1.193 87 L HN 0.564 nan 8.230 nan 0.000 0.426 88 T N 0.313 114.882 114.554 0.026 0.000 2.833 88 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 88 T C 0.729 175.450 174.700 0.035 0.000 1.054 88 T CA 1.356 63.472 62.100 0.027 0.000 1.135 88 T CB -0.027 68.853 68.868 0.021 0.000 0.869 88 T HN 0.616 nan 8.240 nan 0.000 0.466 89 S N -0.894 114.829 115.700 0.039 0.000 2.543 89 S HA 0.541 5.010 4.470 -0.002 0.000 0.274 89 S C -1.076 173.555 174.600 0.051 0.000 1.149 89 S CA -0.780 57.447 58.200 0.046 0.000 0.866 89 S CB 1.033 64.252 63.200 0.032 0.000 1.111 89 S HN 0.568 nan 8.310 nan 0.000 0.457 90 C N 3.532 122.873 119.300 0.069 0.000 3.320 90 C HA 0.750 5.208 4.460 -0.002 0.000 0.335 90 C C -1.499 173.549 174.990 0.095 0.000 1.430 90 C CA -0.998 58.066 59.018 0.076 0.000 1.271 90 C CB -0.266 27.525 27.740 0.085 0.000 1.609 90 C HN 0.955 nan 8.230 nan 0.000 0.457 91 L N 1.496 122.785 121.223 0.111 0.000 2.379 91 L HA 0.732 5.071 4.340 -0.002 0.000 0.269 91 L C -0.408 176.591 176.870 0.215 0.000 1.084 91 L CA -0.529 54.403 54.840 0.153 0.000 0.802 91 L CB 1.602 43.745 42.059 0.140 0.000 1.175 91 L HN 0.644 nan 8.230 nan 0.000 0.448 92 V N 0.770 120.810 119.914 0.210 0.000 2.443 92 V HA 0.196 4.315 4.120 -0.002 0.000 0.293 92 V C -0.670 175.488 176.094 0.107 0.000 1.021 92 V CA -0.679 61.706 62.300 0.142 0.000 0.848 92 V CB 1.697 33.474 31.823 -0.076 0.000 0.998 92 V HN 0.620 nan 8.190 nan 0.000 0.424 93 D N 3.472 123.912 120.400 0.067 0.000 2.339 93 D HA 0.187 4.825 4.640 -0.002 0.000 0.241 93 D C 1.286 177.429 176.300 -0.263 0.000 1.183 93 D CA 0.208 54.061 54.000 -0.245 0.000 0.859 93 D CB 1.856 42.570 40.800 -0.144 0.000 1.067 93 D HN 0.700 nan 8.370 nan 0.000 0.484 94 T N 1.097 115.447 114.554 -0.340 0.000 3.081 94 T HA 0.046 4.395 4.350 -0.002 0.000 0.255 94 T C 1.412 175.917 174.700 -0.325 0.000 1.113 94 T CA 0.372 62.315 62.100 -0.261 0.000 1.082 94 T CB 0.295 69.040 68.868 -0.205 0.000 0.939 94 T HN 0.136 nan 8.240 nan 0.000 0.506 95 K N 1.245 121.356 120.400 -0.481 0.000 2.057 95 K HA 0.198 4.517 4.320 -0.002 0.000 0.209 95 K C 0.695 177.019 176.600 -0.460 0.000 1.028 95 K CA 0.455 56.425 56.287 -0.528 0.000 0.950 95 K CB -0.081 31.945 32.500 -0.789 0.000 0.784 95 K HN 0.343 nan 8.250 nan 0.000 0.448 96 N N 1.187 119.519 118.700 -0.613 0.000 2.476 96 N HA 0.057 4.795 4.740 -0.002 0.000 0.287 96 N C -0.467 174.796 175.510 -0.412 0.000 1.262 96 N CA -0.193 52.516 53.050 -0.568 0.000 0.980 96 N CB 0.197 38.078 38.487 -1.010 0.000 1.163 96 N HN 0.012 nan 8.380 nan 0.000 0.592 97 N N -0.286 118.276 118.700 -0.229 0.000 2.886 97 N HA 0.195 4.933 4.740 -0.002 0.000 0.285 97 N C -0.981 174.615 175.510 0.143 0.000 1.706 97 N CA -0.471 52.546 53.050 -0.055 0.000 0.904 97 N CB 0.360 38.837 38.487 -0.017 0.000 1.224 97 N HN 0.360 nan 8.380 nan 0.000 0.488 98 W N 1.019 122.340 121.300 0.036 0.000 2.161 98 W HA 0.643 5.301 4.660 -0.003 0.000 0.344 98 W C 0.243 176.810 176.519 0.081 0.000 1.262 98 W CA -1.419 55.966 57.345 0.067 0.000 1.270 98 W CB 0.486 30.011 29.460 0.108 0.000 1.126 98 W HN 0.124 nan 8.180 nan 0.000 0.598 99 A N 3.619 126.618 122.820 0.299 0.000 2.411 99 A HA 0.745 5.063 4.320 -0.002 0.000 0.285 99 A C -1.290 176.365 177.584 0.118 0.000 1.129 99 A CA -0.560 51.584 52.037 0.177 0.000 0.736 99 A CB 0.381 19.453 19.000 0.120 0.000 1.186 99 A HN 0.494 nan 8.150 nan 0.000 0.445 100 I N 4.305 124.943 120.570 0.114 0.000 2.497 100 I HA 0.254 4.422 4.170 -0.002 0.000 0.284 100 I C -0.783 175.367 176.117 0.054 0.000 1.060 100 I CA -0.646 60.691 61.300 0.062 0.000 1.071 100 I CB 1.640 39.679 38.000 0.065 0.000 1.216 100 I HN 0.427 nan 8.210 nan 0.000 0.442 101 I N 5.264 125.855 120.570 0.036 0.000 2.452 101 I HA 0.290 4.459 4.170 -0.002 0.000 0.287 101 I C 1.028 177.160 176.117 0.025 0.000 1.079 101 I CA 0.377 61.697 61.300 0.033 0.000 1.387 101 I CB 0.237 38.257 38.000 0.033 0.000 1.404 101 I HN 0.613 nan 8.210 nan 0.000 0.522 102 G N 6.055 114.870 108.800 0.025 0.000 2.887 102 G HA2 0.441 4.400 3.960 -0.002 0.000 0.277 102 G HA3 0.441 4.400 3.960 -0.002 0.000 0.277 102 G C 0.764 175.674 174.900 0.016 0.000 1.346 102 G CA -0.597 44.512 45.100 0.015 0.000 1.058 102 G HN 0.548 nan 8.290 nan 0.000 0.535 103 R N -0.276 120.231 120.500 0.011 0.000 2.189 103 R HA -0.047 4.292 4.340 -0.002 0.000 0.223 103 R C 2.033 178.342 176.300 0.015 0.000 1.092 103 R CA 1.366 57.474 56.100 0.013 0.000 0.989 103 R CB -0.027 30.278 30.300 0.008 0.000 0.876 103 R HN 0.693 nan 8.270 nan 0.000 0.457 104 D N 1.121 121.530 120.400 0.014 0.000 2.092 104 D HA -0.190 4.449 4.640 -0.002 0.000 0.193 104 D C 1.717 178.029 176.300 0.019 0.000 0.994 104 D CA 1.647 55.656 54.000 0.016 0.000 0.828 104 D CB -0.501 40.309 40.800 0.016 0.000 0.963 104 D HN 0.161 nan 8.370 nan 0.000 0.450 105 A N 0.558 123.391 122.820 0.022 0.000 1.898 105 A HA 0.012 4.330 4.320 -0.002 0.000 0.216 105 A C 2.596 180.197 177.584 0.029 0.000 1.181 105 A CA 1.077 53.127 52.037 0.022 0.000 0.620 105 A CB -0.903 18.110 19.000 0.022 0.000 0.819 105 A HN 0.257 nan 8.150 nan 0.000 0.442 106 L N -0.638 120.605 121.223 0.033 0.000 2.083 106 L HA -0.242 4.096 4.340 -0.002 0.000 0.209 106 L C 2.871 179.765 176.870 0.039 0.000 1.083 106 L CA 1.728 56.593 54.840 0.042 0.000 0.752 106 L CB -0.513 41.569 42.059 0.039 0.000 0.899 106 L HN 0.616 nan 8.230 nan 0.000 0.433 107 Q N 0.229 120.046 119.800 0.029 0.000 2.077 107 Q HA -0.298 4.041 4.340 -0.002 0.000 0.206 107 Q C 2.163 178.179 176.000 0.027 0.000 0.989 107 Q CA 1.892 57.710 55.803 0.026 0.000 0.853 107 Q CB -0.090 28.659 28.738 0.019 0.000 0.907 107 Q HN 0.542 nan 8.270 nan 0.000 0.418 108 Q N -0.672 119.143 119.800 0.026 0.000 2.364 108 Q HA -0.113 4.225 4.340 -0.002 0.000 0.207 108 Q C 1.862 177.881 176.000 0.031 0.000 0.970 108 Q CA 1.189 57.007 55.803 0.024 0.000 0.888 108 Q CB 0.055 28.803 28.738 0.017 0.000 0.951 108 Q HN 0.664 nan 8.270 nan 0.000 0.469 109 C N -1.979 117.348 119.300 0.046 0.000 2.778 109 C HA 0.386 4.844 4.460 -0.002 0.000 0.294 109 C C 0.159 175.196 174.990 0.078 0.000 1.331 109 C CA -0.786 58.275 59.018 0.072 0.000 1.741 109 C CB -0.736 27.066 27.740 0.103 0.000 2.106 109 C HN 0.390 nan 8.230 nan 0.000 0.603 110 Q N 0.931 120.762 119.800 0.052 0.000 2.452 110 Q HA -0.116 4.222 4.340 -0.002 0.000 0.318 110 Q C 0.616 176.641 176.000 0.043 0.000 1.386 110 Q CA 0.840 56.667 55.803 0.041 0.000 0.872 110 Q CB -1.554 27.204 28.738 0.033 0.000 1.151 110 Q HN 0.980 nan 8.270 nan 0.000 0.417 111 G N -0.181 108.649 108.800 0.050 0.000 2.467 111 G HA2 0.522 4.480 3.960 -0.002 0.000 0.257 111 G HA3 0.522 4.480 3.960 -0.002 0.000 0.257 111 G C -0.049 174.873 174.900 0.036 0.000 1.227 111 G CA 0.112 45.239 45.100 0.046 0.000 0.835 111 G HN 0.571 nan 8.290 nan 0.000 0.556 112 V N 0.465 120.401 119.914 0.036 0.000 2.876 112 V HA 0.632 4.751 4.120 -0.002 0.000 0.312 112 V C -0.142 175.988 176.094 0.059 0.000 1.085 112 V CA -1.363 60.964 62.300 0.046 0.000 0.945 112 V CB 1.885 33.740 31.823 0.053 0.000 1.017 112 V HN 0.636 nan 8.190 nan 0.000 0.428 113 L N 3.436 124.694 121.223 0.059 0.000 2.290 113 L HA 0.470 4.809 4.340 -0.002 0.000 0.284 113 L C -1.164 175.773 176.870 0.112 0.000 1.078 113 L CA -0.465 54.413 54.840 0.063 0.000 0.815 113 L CB 1.148 43.224 42.059 0.027 0.000 1.162 113 L HN 0.899 nan 8.230 nan 0.000 0.435 114 Y N 5.302 125.595 120.300 -0.011 0.000 2.328 114 Y HA 0.466 5.015 4.550 -0.002 0.000 0.336 114 Y C -1.224 174.670 175.900 -0.011 0.000 0.960 114 Y CA -0.938 57.156 58.100 -0.011 0.000 1.134 114 Y CB 1.164 39.615 38.460 -0.014 0.000 1.166 114 Y HN 0.329 nan 8.280 nan 0.000 0.464 115 L N 8.874 129.741 121.223 -0.594 0.000 2.318 115 L HA 0.527 4.866 4.340 -0.002 0.000 0.277 115 L C -1.781 174.655 176.870 -0.723 0.000 1.008 115 L CA -2.018 52.526 54.840 -0.493 0.000 0.846 115 L CB 0.422 42.337 42.059 -0.239 0.000 1.220 115 L HN 0.700 nan 8.230 nan 0.000 0.423 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.831 63.100 -0.449 0.000 0.800 116 P CB 0.000 31.610 31.700 -0.149 0.000 0.726