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 3lit_1_A 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 0.000 177.203 177.300 -0.162 0.000 1.155 1 P CA 0.000 62.961 63.100 -0.232 0.000 0.800 1 P CB 0.000 31.609 31.700 -0.152 0.000 0.726 2 V N 1.380 121.237 119.914 -0.094 0.000 2.455 2 V HA 0.254 4.373 4.120 -0.002 0.000 0.273 2 V C 0.452 176.529 176.094 -0.028 0.000 1.045 2 V CA -0.102 62.168 62.300 -0.051 0.000 0.976 2 V CB 0.457 32.262 31.823 -0.030 0.000 0.993 2 V HN 0.338 nan 8.190 nan 0.000 0.475 3 I N 7.619 128.181 120.570 -0.013 0.000 2.330 3 I HA 0.416 4.585 4.170 -0.002 0.000 0.286 3 I C -1.836 174.287 176.117 0.011 0.000 1.025 3 I CA -1.483 59.818 61.300 0.002 0.000 1.197 3 I CB 1.076 39.082 38.000 0.010 0.000 1.358 3 I HN 0.506 nan 8.210 nan 0.000 0.467 4 P HA 0.330 nan 4.420 nan 0.000 0.271 4 P C -0.992 176.313 177.300 0.008 0.000 1.233 4 P CA -0.362 62.744 63.100 0.011 0.000 0.789 4 P CB 0.561 32.266 31.700 0.009 0.000 0.951 5 L N 1.737 122.963 121.223 0.004 0.000 2.356 5 L HA 0.508 4.847 4.340 -0.002 0.000 0.277 5 L C -0.460 176.409 176.870 -0.002 0.000 0.996 5 L CA -0.413 54.427 54.840 0.000 0.000 0.822 5 L CB 1.788 43.844 42.059 -0.004 0.000 1.256 5 L HN 0.340 nan 8.230 nan 0.000 0.413 6 D N 4.666 125.065 120.400 -0.002 0.000 2.890 6 D HA 0.261 4.900 4.640 -0.002 0.000 0.233 6 D C -1.934 174.365 176.300 -0.002 0.000 1.306 6 D CA -1.380 52.619 54.000 -0.001 0.000 0.929 6 D CB 2.988 43.789 40.800 0.002 0.000 1.512 6 D HN 0.148 nan 8.370 nan 0.000 0.568 7 P HA -0.114 nan 4.420 nan 0.000 0.217 7 P C 0.933 178.232 177.300 -0.001 0.000 1.148 7 P CA 0.769 63.866 63.100 -0.005 0.000 0.828 7 P CB 0.325 32.021 31.700 -0.006 0.000 0.783 8 A N -0.854 121.967 122.820 0.002 0.000 2.123 8 A HA 0.050 4.369 4.320 -0.002 0.000 0.214 8 A C 1.026 178.615 177.584 0.008 0.000 1.152 8 A CA 0.437 52.477 52.037 0.005 0.000 0.728 8 A CB -0.327 18.677 19.000 0.005 0.000 0.814 8 A HN 0.124 nan 8.150 nan 0.000 0.464 9 R N -0.115 120.390 120.500 0.007 0.000 2.435 9 R HA 0.418 4.758 4.340 -0.002 0.000 0.308 9 R C -0.867 175.439 176.300 0.010 0.000 0.975 9 R CA -0.340 55.767 56.100 0.011 0.000 0.867 9 R CB 1.037 31.343 30.300 0.012 0.000 1.171 9 R HN 0.231 nan 8.270 nan 0.000 0.470 10 R N 3.725 124.232 120.500 0.012 0.000 2.480 10 R HA 0.070 4.409 4.340 -0.002 0.000 0.303 10 R C -1.781 174.529 176.300 0.016 0.000 0.985 10 R CA -0.958 55.148 56.100 0.011 0.000 1.051 10 R CB 0.298 30.605 30.300 0.013 0.000 0.935 10 R HN 0.379 nan 8.270 nan 0.000 0.410 11 P HA -0.020 nan 4.420 nan 0.000 0.263 11 P C -0.719 176.598 177.300 0.028 0.000 1.247 11 P CA 0.088 63.200 63.100 0.020 0.000 0.876 11 P CB 0.386 32.095 31.700 0.015 0.000 0.928 12 V N 2.468 122.404 119.914 0.037 0.000 2.864 12 V HA 0.668 4.787 4.120 -0.002 0.000 0.314 12 V C -0.236 175.893 176.094 0.057 0.000 1.073 12 V CA -1.159 61.168 62.300 0.044 0.000 0.956 12 V CB 2.739 34.588 31.823 0.043 0.000 1.023 12 V HN 0.388 nan 8.190 nan 0.000 0.435 13 I N 1.641 122.248 120.570 0.060 0.000 2.730 13 I HA 0.547 4.716 4.170 -0.002 0.000 0.298 13 I C -0.716 175.427 176.117 0.043 0.000 1.089 13 I CA -0.939 60.402 61.300 0.069 0.000 1.041 13 I CB 2.374 40.432 38.000 0.097 0.000 1.235 13 I HN 0.655 nan 8.210 nan 0.000 0.423 14 K N 5.203 125.622 120.400 0.031 0.000 2.297 14 K HA 0.613 4.932 4.320 -0.002 0.000 0.286 14 K C -0.770 175.817 176.600 -0.022 0.000 1.053 14 K CA -0.293 56.000 56.287 0.009 0.000 0.940 14 K CB 1.452 33.956 32.500 0.006 0.000 1.019 14 K HN 0.610 nan 8.250 nan 0.000 0.475 15 A N 2.848 125.656 122.820 -0.021 0.000 2.414 15 A HA 0.315 4.634 4.320 -0.002 0.000 0.306 15 A C -0.836 176.725 177.584 -0.037 0.000 1.054 15 A CA -0.674 51.337 52.037 -0.043 0.000 0.724 15 A CB 1.309 20.293 19.000 -0.027 0.000 1.267 15 A HN 0.660 nan 8.150 nan 0.000 0.418 16 Q N 1.801 121.569 119.800 -0.052 0.000 2.349 16 Q HA 0.500 4.839 4.340 -0.002 0.000 0.254 16 Q C -1.318 174.653 176.000 -0.048 0.000 0.980 16 Q CA -0.230 55.547 55.803 -0.045 0.000 0.924 16 Q CB 0.920 29.630 28.738 -0.047 0.000 1.209 16 Q HN 0.551 nan 8.270 nan 0.000 0.445 17 V N 4.063 123.948 119.914 -0.049 0.000 2.394 17 V HA 0.188 4.307 4.120 -0.002 0.000 0.282 17 V C -0.411 175.626 176.094 -0.095 0.000 1.031 17 V CA -0.588 61.672 62.300 -0.065 0.000 0.881 17 V CB 1.641 33.427 31.823 -0.063 0.000 0.982 17 V HN 0.687 nan 8.190 nan 0.000 0.451 18 D N 2.969 123.310 120.400 -0.098 0.000 2.453 18 D HA 0.263 4.902 4.640 -0.002 0.000 0.238 18 D C 1.109 177.322 176.300 -0.144 0.000 1.088 18 D CA -0.182 53.748 54.000 -0.117 0.000 0.854 18 D CB 1.895 42.643 40.800 -0.086 0.000 1.076 18 D HN 0.624 nan 8.370 nan 0.000 0.533 19 T N 0.523 114.930 114.554 -0.245 0.000 3.113 19 T HA -0.051 4.298 4.350 -0.002 0.000 0.256 19 T C 0.907 175.538 174.700 -0.116 0.000 1.131 19 T CA 0.255 62.170 62.100 -0.308 0.000 1.074 19 T CB -0.267 68.086 68.868 -0.858 0.000 0.944 19 T HN 0.610 nan 8.240 nan 0.000 0.516 20 Q N 0.083 119.826 119.800 -0.096 0.000 2.406 20 Q HA -0.218 4.121 4.340 -0.002 0.000 0.236 20 Q C 1.005 176.992 176.000 -0.021 0.000 0.799 20 Q CA 1.373 57.147 55.803 -0.049 0.000 1.286 20 Q CB -2.571 26.156 28.738 -0.018 0.000 1.615 20 Q HN 0.894 nan 8.270 nan 0.000 0.621 21 T N -4.667 109.871 114.554 -0.026 0.000 2.975 21 T HA 0.320 4.669 4.350 -0.002 0.000 0.257 21 T C 0.621 175.326 174.700 0.007 0.000 1.003 21 T CA 0.564 62.680 62.100 0.026 0.000 0.932 21 T CB 0.630 69.573 68.868 0.125 0.000 1.087 21 T HN 0.339 nan 8.240 nan 0.000 0.512 22 S N -0.404 115.275 115.700 -0.036 0.000 2.800 22 S HA 0.524 4.993 4.470 -0.002 0.000 0.293 22 S C -1.367 173.212 174.600 -0.034 0.000 1.209 22 S CA -0.993 57.205 58.200 -0.005 0.000 0.884 22 S CB 0.617 63.831 63.200 0.023 0.000 1.244 22 S HN 0.279 nan 8.310 nan 0.000 0.540 23 H N 2.251 121.293 119.070 -0.047 0.000 2.683 23 H HA 0.465 5.020 4.556 -0.002 0.000 0.339 23 H C -2.475 172.815 175.328 -0.063 0.000 1.081 23 H CA -0.443 55.578 56.048 -0.046 0.000 1.432 23 H CB 0.451 30.193 29.762 -0.033 0.000 1.462 23 H HN 0.309 nan 8.280 nan 0.000 0.557 24 P HA 0.028 nan 4.420 nan 0.000 0.265 24 P C -0.815 176.493 177.300 0.013 0.000 1.193 24 P CA 0.166 63.255 63.100 -0.019 0.000 0.765 24 P CB 0.623 32.305 31.700 -0.031 0.000 0.823 25 K N 1.664 122.053 120.400 -0.018 0.000 2.316 25 K HA 0.409 4.728 4.320 -0.002 0.000 0.251 25 K C -0.386 176.204 176.600 -0.017 0.000 0.934 25 K CA -0.550 55.731 56.287 -0.010 0.000 0.802 25 K CB 1.580 34.072 32.500 -0.014 0.000 1.171 25 K HN 0.225 nan 8.250 nan 0.000 0.426 26 T N 3.527 118.075 114.554 -0.010 0.000 2.761 26 T HA 0.453 4.802 4.350 -0.002 0.000 0.296 26 T C 0.527 175.227 174.700 -0.000 0.000 0.934 26 T CA -0.396 61.698 62.100 -0.010 0.000 1.091 26 T CB -0.161 68.702 68.868 -0.009 0.000 0.896 26 T HN 0.518 nan 8.240 nan 0.000 0.515 27 I N -0.274 120.299 120.570 0.005 0.000 2.934 27 I HA 0.635 4.804 4.170 -0.002 0.000 0.306 27 I C -0.338 175.796 176.117 0.028 0.000 1.110 27 I CA -1.267 60.045 61.300 0.021 0.000 1.019 27 I CB 2.239 40.257 38.000 0.030 0.000 1.227 27 I HN 0.353 nan 8.210 nan 0.000 0.434 28 E N 2.826 123.050 120.200 0.040 0.000 2.257 28 E HA 0.558 4.908 4.350 -0.002 0.000 0.278 28 E C -0.830 175.807 176.600 0.062 0.000 1.049 28 E CA -0.414 56.014 56.400 0.047 0.000 0.876 28 E CB 1.155 30.885 29.700 0.050 0.000 1.035 28 E HN 0.770 nan 8.360 nan 0.000 0.419 29 A N 4.407 127.261 122.820 0.057 0.000 2.386 29 A HA 0.398 4.717 4.320 -0.002 0.000 0.311 29 A C -1.075 176.542 177.584 0.055 0.000 1.068 29 A CA -0.798 51.278 52.037 0.065 0.000 0.743 29 A CB 1.123 20.158 19.000 0.059 0.000 1.258 29 A HN 0.621 nan 8.150 nan 0.000 0.429 30 L N 1.998 123.251 121.223 0.050 0.000 2.455 30 L HA 0.345 4.684 4.340 -0.002 0.000 0.272 30 L C -0.544 176.339 176.870 0.021 0.000 1.174 30 L CA 0.357 55.212 54.840 0.025 0.000 0.869 30 L CB 0.069 42.126 42.059 -0.004 0.000 1.130 30 L HN 0.553 nan 8.230 nan 0.000 0.474 31 L N 5.249 126.485 121.223 0.021 0.000 2.261 31 L HA 0.357 4.696 4.340 -0.002 0.000 0.289 31 L C -0.596 176.276 176.870 0.003 0.000 1.059 31 L CA -0.177 54.676 54.840 0.022 0.000 0.816 31 L CB 0.751 42.831 42.059 0.036 0.000 1.191 31 L HN 0.585 nan 8.230 nan 0.000 0.431 32 D N 1.343 121.740 120.400 -0.005 0.000 2.402 32 D HA 0.126 4.765 4.640 -0.002 0.000 0.252 32 D C 0.976 177.263 176.300 -0.022 0.000 1.294 32 D CA -0.371 53.614 54.000 -0.024 0.000 0.948 32 D CB 1.551 42.323 40.800 -0.045 0.000 1.202 32 D HN 0.547 nan 8.370 nan 0.000 0.561 33 T N -0.280 114.263 114.554 -0.019 0.000 3.055 33 T HA 0.077 4.426 4.350 -0.002 0.000 0.265 33 T C 1.728 176.412 174.700 -0.026 0.000 1.111 33 T CA 0.693 62.784 62.100 -0.015 0.000 1.118 33 T CB 0.123 68.985 68.868 -0.009 0.000 0.909 33 T HN 0.298 nan 8.240 nan 0.000 0.501 34 G N 0.837 109.614 108.800 -0.038 0.000 2.813 34 G HA2 0.450 4.409 3.960 -0.002 0.000 0.209 34 G HA3 0.450 4.409 3.960 -0.002 0.000 0.209 34 G C 0.553 175.418 174.900 -0.058 0.000 1.150 34 G CA 0.038 45.110 45.100 -0.047 0.000 0.785 34 G HN 0.799 nan 8.290 nan 0.000 0.535 35 A N 0.698 123.482 122.820 -0.059 0.000 2.269 35 A HA 0.488 4.807 4.320 -0.002 0.000 0.302 35 A C 0.778 178.330 177.584 -0.052 0.000 1.266 35 A CA -0.407 51.588 52.037 -0.070 0.000 0.894 35 A CB 0.577 19.535 19.000 -0.070 0.000 1.147 35 A HN 0.066 nan 8.150 nan 0.000 0.537 36 D N 1.452 121.817 120.400 -0.058 0.000 2.117 36 D HA -0.061 4.578 4.640 -0.002 0.000 0.197 36 D C 0.683 176.962 176.300 -0.035 0.000 0.987 36 D CA 1.724 55.698 54.000 -0.042 0.000 0.829 36 D CB 0.036 40.809 40.800 -0.045 0.000 0.961 36 D HN 0.668 nan 8.370 nan 0.000 0.460 37 M N -0.270 119.302 119.600 -0.047 0.000 2.457 37 M HA 0.252 4.731 4.480 -0.002 0.000 0.300 37 M C -0.839 175.447 176.300 -0.023 0.000 1.141 37 M CA -0.438 54.845 55.300 -0.029 0.000 0.901 37 M CB 2.282 34.863 32.600 -0.033 0.000 1.687 37 M HN -0.308 nan 8.290 nan 0.000 0.449 38 T N 2.529 117.088 114.554 0.008 0.000 2.903 38 T HA 0.351 4.700 4.350 -0.002 0.000 0.314 38 T C -0.784 173.953 174.700 0.062 0.000 1.078 38 T CA -0.144 61.976 62.100 0.033 0.000 1.114 38 T CB 0.429 69.324 68.868 0.045 0.000 0.987 38 T HN 0.477 nan 8.240 nan 0.000 0.548 39 V N 4.668 124.643 119.914 0.102 0.000 2.531 39 V HA 0.454 4.573 4.120 -0.002 0.000 0.301 39 V C -0.517 175.714 176.094 0.229 0.000 1.034 39 V CA -0.876 61.536 62.300 0.187 0.000 0.865 39 V CB 1.654 33.618 31.823 0.236 0.000 0.995 39 V HN 0.663 nan 8.190 nan 0.000 0.424 40 I N 5.873 126.608 120.570 0.276 0.000 2.474 40 I HA 0.504 4.673 4.170 -0.002 0.000 0.294 40 I C -2.584 173.729 176.117 0.326 0.000 1.005 40 I CA -2.846 58.621 61.300 0.279 0.000 1.113 40 I CB 2.073 40.264 38.000 0.318 0.000 1.289 40 I HN 0.359 nan 8.210 nan 0.000 0.436 41 P HA 0.233 nan 4.420 nan 0.000 0.271 41 P C 1.237 178.704 177.300 0.279 0.000 1.216 41 P CA -0.070 63.155 63.100 0.207 0.000 0.771 41 P CB 1.120 32.898 31.700 0.131 0.000 0.864 42 I N 3.130 123.817 120.570 0.195 0.000 2.335 42 I HA -0.322 3.847 4.170 -0.002 0.000 0.251 42 I C 1.862 178.146 176.117 0.279 0.000 1.129 42 I CA 1.525 62.958 61.300 0.223 0.000 1.402 42 I CB -0.173 37.833 38.000 0.010 0.000 1.069 42 I HN 0.378 nan 8.210 nan 0.000 0.424 43 A N 0.447 123.356 122.820 0.149 0.000 2.139 43 A HA -0.179 4.140 4.320 -0.002 0.000 0.221 43 A C 2.070 179.714 177.584 0.100 0.000 1.159 43 A CA 1.331 53.427 52.037 0.099 0.000 0.662 43 A CB -0.800 18.228 19.000 0.047 0.000 0.796 43 A HN 0.566 nan 8.150 nan 0.000 0.463 44 L N -1.879 119.411 121.223 0.112 0.000 2.599 44 L HA 0.167 4.506 4.340 -0.002 0.000 0.230 44 L C -0.180 176.574 176.870 -0.193 0.000 1.141 44 L CA 0.017 54.812 54.840 -0.075 0.000 0.877 44 L CB -0.331 41.613 42.059 -0.192 0.000 1.009 44 L HN 0.284 nan 8.230 nan 0.000 0.447 45 F N -0.365 119.596 119.950 0.019 0.000 2.507 45 F HA 0.278 4.804 4.527 -0.002 0.000 0.327 45 F C 0.986 176.794 175.800 0.013 0.000 1.068 45 F CA -0.997 57.014 58.000 0.017 0.000 0.965 45 F CB 1.432 40.442 39.000 0.017 0.000 1.192 45 F HN -0.195 nan 8.300 nan 0.000 0.476 46 S N 0.079 115.902 115.700 0.204 0.000 2.564 46 S HA 0.110 4.579 4.470 -0.002 0.000 0.278 46 S C 0.887 175.551 174.600 0.106 0.000 1.333 46 S CA -0.470 57.801 58.200 0.120 0.000 1.048 46 S CB 1.221 64.473 63.200 0.086 0.000 0.900 46 S HN 0.631 nan 8.310 nan 0.000 0.505 47 S N 2.778 118.517 115.700 0.065 0.000 2.407 47 S HA -0.169 4.300 4.470 -0.002 0.000 0.235 47 S C 1.599 176.215 174.600 0.027 0.000 1.036 47 S CA 1.670 59.893 58.200 0.038 0.000 1.013 47 S CB -0.575 62.639 63.200 0.023 0.000 0.820 47 S HN 0.828 nan 8.310 nan 0.000 0.476 48 N N 1.025 119.745 118.700 0.033 0.000 2.368 48 N HA -0.004 4.735 4.740 -0.002 0.000 0.176 48 N C 0.607 176.131 175.510 0.023 0.000 1.021 48 N CA 0.674 53.738 53.050 0.023 0.000 0.888 48 N CB -0.858 37.643 38.487 0.023 0.000 0.995 48 N HN 0.512 nan 8.380 nan 0.000 0.437 49 T N 1.878 116.458 114.554 0.044 0.000 2.946 49 T HA 0.101 4.451 4.350 -0.002 0.000 0.312 49 T C -2.363 172.342 174.700 0.008 0.000 1.066 49 T CA -1.073 61.055 62.100 0.046 0.000 1.138 49 T CB 0.284 69.215 68.868 0.105 0.000 1.014 49 T HN 0.091 nan 8.240 nan 0.000 0.544 50 P HA 0.396 nan 4.420 nan 0.000 0.276 50 P C -0.730 176.547 177.300 -0.037 0.000 1.235 50 P CA -0.410 62.682 63.100 -0.013 0.000 0.772 50 P CB 0.601 32.300 31.700 -0.001 0.000 0.871 51 L N 2.388 123.573 121.223 -0.063 0.000 2.323 51 L HA 0.540 4.879 4.340 -0.002 0.000 0.265 51 L C 0.578 177.419 176.870 -0.048 0.000 1.012 51 L CA -1.141 53.647 54.840 -0.087 0.000 0.820 51 L CB 1.924 43.887 42.059 -0.160 0.000 1.334 51 L HN 0.193 nan 8.230 nan 0.000 0.427 52 K N 1.169 121.548 120.400 -0.035 0.000 2.138 52 K HA 0.332 4.652 4.320 -0.002 0.000 0.263 52 K C -0.735 175.863 176.600 -0.004 0.000 0.965 52 K CA -0.876 55.403 56.287 -0.013 0.000 0.868 52 K CB 1.001 33.500 32.500 -0.001 0.000 1.083 52 K HN 0.395 nan 8.250 nan 0.000 0.443 53 N N 1.284 119.986 118.700 0.003 0.000 2.454 53 N HA 0.052 4.791 4.740 -0.002 0.000 0.254 53 N C -0.357 175.171 175.510 0.030 0.000 1.228 53 N CA 0.613 53.672 53.050 0.016 0.000 0.900 53 N CB 1.107 39.602 38.487 0.013 0.000 1.089 53 N HN 0.475 nan 8.380 nan 0.000 0.449 54 T N -0.517 114.068 114.554 0.052 0.000 2.889 54 T HA 0.319 4.668 4.350 -0.002 0.000 0.315 54 T C -1.261 173.488 174.700 0.083 0.000 1.291 54 T CA -0.539 61.598 62.100 0.061 0.000 1.028 54 T CB 1.113 70.020 68.868 0.065 0.000 1.235 54 T HN 0.306 nan 8.240 nan 0.000 0.491 55 S N 1.836 117.574 115.700 0.064 0.000 2.454 55 S HA 0.783 5.252 4.470 -0.002 0.000 0.306 55 S C -1.119 173.516 174.600 0.057 0.000 1.100 55 S CA -0.447 57.795 58.200 0.071 0.000 1.087 55 S CB 0.700 63.928 63.200 0.048 0.000 1.019 55 S HN 0.545 nan 8.310 nan 0.000 0.480 56 V N 5.619 125.582 119.914 0.082 0.000 2.531 56 V HA 0.540 4.659 4.120 -0.002 0.000 0.301 56 V C -0.688 175.423 176.094 0.028 0.000 1.034 56 V CA -0.828 61.487 62.300 0.025 0.000 0.865 56 V CB 1.569 33.377 31.823 -0.025 0.000 0.995 56 V HN 0.810 nan 8.190 nan 0.000 0.424 57 L N 4.790 126.005 121.223 -0.013 0.000 2.282 57 L HA 0.972 5.311 4.340 -0.002 0.000 0.288 57 L C 0.287 177.136 176.870 -0.035 0.000 1.033 57 L CA 0.707 55.543 54.840 -0.007 0.000 0.807 57 L CB 1.065 43.118 42.059 -0.009 0.000 1.209 57 L HN 0.769 nan 8.230 nan 0.000 0.423 58 G N 2.316 111.105 108.800 -0.019 0.000 2.827 58 G HA2 0.541 4.500 3.960 -0.002 0.000 0.296 58 G HA3 0.541 4.500 3.960 -0.002 0.000 0.296 58 G C 0.199 175.086 174.900 -0.022 0.000 1.362 58 G CA -0.166 44.908 45.100 -0.042 0.000 0.809 58 G HN 0.818 nan 8.290 nan 0.000 0.522 59 A N -0.831 121.968 122.820 -0.036 0.000 1.940 59 A HA 0.119 4.438 4.320 -0.002 0.000 0.219 59 A C 2.360 179.945 177.584 0.002 0.000 1.176 59 A CA 2.598 54.622 52.037 -0.022 0.000 0.631 59 A CB -0.879 18.099 19.000 -0.037 0.000 0.814 59 A HN 1.496 nan 8.150 nan 0.000 0.446 60 G N -1.944 106.868 108.800 0.019 0.000 2.848 60 G HA2 0.444 4.403 3.960 -0.002 0.000 0.208 60 G HA3 0.444 4.403 3.960 -0.002 0.000 0.208 60 G C 0.812 175.739 174.900 0.044 0.000 1.152 60 G CA 0.739 45.864 45.100 0.042 0.000 0.789 60 G HN 1.625 nan 8.290 nan 0.000 0.531 61 G N -0.990 107.832 108.800 0.036 0.000 2.318 61 G HA2 0.138 4.097 3.960 -0.002 0.000 0.367 61 G HA3 0.138 4.097 3.960 -0.002 0.000 0.367 61 G C -1.043 173.885 174.900 0.046 0.000 1.260 61 G CA -0.295 44.828 45.100 0.038 0.000 1.055 61 G HN 0.556 nan 8.290 nan 0.000 0.484 62 Q N -0.362 119.467 119.800 0.049 0.000 2.293 62 Q HA 0.691 5.030 4.340 -0.002 0.000 0.261 62 Q C -0.398 175.650 176.000 0.079 0.000 0.960 62 Q CA 0.024 55.860 55.803 0.056 0.000 0.882 62 Q CB 1.869 30.631 28.738 0.040 0.000 1.275 62 Q HN 0.925 nan 8.270 nan 0.000 0.445 63 T N 2.769 117.391 114.554 0.113 0.000 2.848 63 T HA 0.290 4.639 4.350 -0.002 0.000 0.285 63 T C -0.088 174.696 174.700 0.140 0.000 0.995 63 T CA -0.418 61.764 62.100 0.137 0.000 0.970 63 T CB 1.550 70.532 68.868 0.189 0.000 0.976 63 T HN 0.718 nan 8.240 nan 0.000 0.441 64 Q N 2.029 121.890 119.800 0.101 0.000 2.408 64 Q HA 0.241 4.580 4.340 -0.002 0.000 0.205 64 Q C 0.979 177.029 176.000 0.083 0.000 0.919 64 Q CA 0.768 56.621 55.803 0.083 0.000 0.932 64 Q CB 0.537 29.306 28.738 0.052 0.000 1.058 64 Q HN 0.629 nan 8.270 nan 0.000 0.517 65 D N -2.402 118.052 120.400 0.089 0.000 2.514 65 D HA -0.002 4.637 4.640 -0.002 0.000 0.249 65 D C 1.112 177.420 176.300 0.014 0.000 1.036 65 D CA 0.363 54.386 54.000 0.039 0.000 0.911 65 D CB 0.157 40.966 40.800 0.015 0.000 1.145 65 D HN 0.302 nan 8.370 nan 0.000 0.495 66 H N -0.970 118.048 119.070 -0.087 0.000 2.403 66 H HA 0.064 4.620 4.556 -0.001 0.000 0.298 66 H C -0.050 174.984 175.328 -0.490 0.000 1.059 66 H CA 0.854 56.708 56.048 -0.325 0.000 1.363 66 H CB 0.310 29.828 29.762 -0.407 0.000 1.410 66 H HN -0.111 nan 8.280 nan 0.000 0.528 67 F N 0.805 120.893 119.950 0.229 0.000 2.492 67 F HA 0.408 4.934 4.527 -0.001 0.000 0.327 67 F C 0.168 176.000 175.800 0.052 0.000 1.079 67 F CA -1.038 57.053 58.000 0.152 0.000 0.967 67 F CB 1.460 40.546 39.000 0.144 0.000 1.169 67 F HN -0.128 nan 8.300 nan 0.000 0.472 68 K N 1.203 121.706 120.400 0.171 0.000 2.354 68 K HA 0.667 4.986 4.320 -0.002 0.000 0.238 68 K C -1.505 175.132 176.600 0.063 0.000 1.068 68 K CA -0.995 55.333 56.287 0.067 0.000 0.925 68 K CB 1.863 34.340 32.500 -0.039 0.000 1.286 68 K HN 0.311 nan 8.250 nan 0.000 0.500 69 L N 1.030 122.260 121.223 0.011 0.000 2.346 69 L HA 0.312 4.651 4.340 -0.002 0.000 0.274 69 L C 0.210 177.063 176.870 -0.029 0.000 1.007 69 L CA -0.235 54.611 54.840 0.010 0.000 0.818 69 L CB 1.511 43.581 42.059 0.019 0.000 1.284 69 L HN 0.805 nan 8.230 nan 0.000 0.424 70 T N -0.616 113.936 114.554 -0.003 0.000 2.813 70 T HA 0.269 4.618 4.350 -0.002 0.000 0.297 70 T C 0.880 175.597 174.700 0.029 0.000 1.036 70 T CA -0.274 61.833 62.100 0.012 0.000 1.044 70 T CB 0.560 69.515 68.868 0.144 0.000 0.993 70 T HN 0.540 nan 8.240 nan 0.000 0.535 71 S N 0.379 116.106 115.700 0.044 0.000 2.502 71 S HA 0.303 4.772 4.470 -0.002 0.000 0.215 71 S C 0.431 175.065 174.600 0.056 0.000 1.009 71 S CA -0.348 57.877 58.200 0.040 0.000 0.908 71 S CB -0.169 63.048 63.200 0.029 0.000 0.801 71 S HN 0.538 nan 8.310 nan 0.000 0.505 72 L N 1.737 123.012 121.223 0.086 0.000 2.333 72 L HA 0.518 4.857 4.340 -0.002 0.000 0.269 72 L C -2.717 174.201 176.870 0.080 0.000 1.010 72 L CA -2.745 52.140 54.840 0.076 0.000 0.818 72 L CB 1.139 43.244 42.059 0.077 0.000 1.306 72 L HN -0.165 nan 8.230 nan 0.000 0.430 73 P HA 0.037 nan 4.420 nan 0.000 0.269 73 P C -1.047 176.281 177.300 0.047 0.000 1.211 73 P CA -0.110 63.018 63.100 0.046 0.000 0.781 73 P CB 0.595 32.311 31.700 0.026 0.000 0.877 74 V N 2.945 122.884 119.914 0.041 0.000 2.604 74 V HA 0.330 4.449 4.120 -0.002 0.000 0.305 74 V C -0.187 175.906 176.094 -0.001 0.000 1.043 74 V CA -0.569 61.742 62.300 0.019 0.000 0.888 74 V CB 1.639 33.489 31.823 0.046 0.000 0.995 74 V HN 0.270 nan 8.190 nan 0.000 0.429 75 L N 5.568 126.776 121.223 -0.025 0.000 2.322 75 L HA 0.632 4.971 4.340 -0.002 0.000 0.281 75 L C -0.442 176.407 176.870 -0.036 0.000 1.014 75 L CA 0.026 54.849 54.840 -0.027 0.000 0.815 75 L CB 1.512 43.552 42.059 -0.033 0.000 1.247 75 L HN 0.460 nan 8.230 nan 0.000 0.421 76 I N 3.193 123.744 120.570 -0.032 0.000 2.466 76 I HA 0.470 4.639 4.170 -0.002 0.000 0.289 76 I C -0.286 175.796 176.117 -0.058 0.000 1.026 76 I CA -0.614 60.662 61.300 -0.041 0.000 1.078 76 I CB 1.732 39.716 38.000 -0.026 0.000 1.249 76 I HN 0.452 nan 8.210 nan 0.000 0.429 77 R N 6.316 126.771 120.500 -0.075 0.000 2.343 77 R HA 0.671 5.010 4.340 -0.002 0.000 0.320 77 R C -1.231 174.974 176.300 -0.158 0.000 0.956 77 R CA -0.587 55.450 56.100 -0.105 0.000 0.836 77 R CB 1.516 31.765 30.300 -0.085 0.000 1.151 77 R HN 0.502 nan 8.270 nan 0.000 0.450 78 L N 5.289 126.357 121.223 -0.258 0.000 2.295 78 L HA 0.384 4.723 4.340 -0.002 0.000 0.285 78 L C -1.174 175.327 176.870 -0.616 0.000 1.035 78 L CA -2.137 52.427 54.840 -0.461 0.000 0.806 78 L CB 1.666 43.336 42.059 -0.648 0.000 1.214 78 L HN 0.428 nan 8.230 nan 0.000 0.426 79 P HA -0.264 nan 4.420 nan 0.000 0.218 79 P C 1.269 178.443 177.300 -0.209 0.000 1.154 79 P CA 1.959 64.902 63.100 -0.262 0.000 0.872 79 P CB -0.081 31.557 31.700 -0.102 0.000 0.790 80 F N -2.091 117.861 119.950 0.003 0.000 2.615 80 F HA 0.299 4.826 4.527 -0.001 0.000 0.297 80 F C 1.134 176.934 175.800 0.000 0.000 1.124 80 F CA -0.453 57.547 58.000 0.001 0.000 1.451 80 F CB -0.799 38.201 39.000 0.001 0.000 1.103 80 F HN -0.289 nan 8.300 nan 0.000 0.569 81 R N 1.184 121.618 120.500 -0.110 0.000 2.387 81 R HA 0.296 4.635 4.340 -0.002 0.000 0.314 81 R C 0.994 177.267 176.300 -0.045 0.000 0.958 81 R CA -0.029 56.077 56.100 0.009 0.000 0.846 81 R CB 1.075 31.393 30.300 0.030 0.000 1.147 81 R HN 0.238 nan 8.270 nan 0.000 0.447 82 T N -1.583 112.971 114.554 -0.001 0.000 2.951 82 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 82 T C 0.652 175.341 174.700 -0.018 0.000 1.073 82 T CA 0.755 62.848 62.100 -0.012 0.000 1.134 82 T CB -0.048 68.821 68.868 0.002 0.000 0.884 82 T HN 0.410 nan 8.240 nan 0.000 0.479 83 T N 4.910 119.459 114.554 -0.009 0.000 2.749 83 T HA 0.421 4.770 4.350 -0.002 0.000 0.295 83 T C -2.435 172.252 174.700 -0.021 0.000 0.936 83 T CA -1.210 60.885 62.100 -0.008 0.000 1.060 83 T CB 1.169 70.041 68.868 0.005 0.000 0.904 83 T HN 0.246 nan 8.240 nan 0.000 0.500 84 P HA 0.326 nan 4.420 nan 0.000 0.280 84 P C -0.222 177.066 177.300 -0.018 0.000 1.244 84 P CA -0.537 62.545 63.100 -0.030 0.000 0.784 84 P CB 0.649 32.331 31.700 -0.030 0.000 0.913 85 I N 2.145 122.703 120.570 -0.020 0.000 2.618 85 I HA 0.059 4.228 4.170 -0.002 0.000 0.284 85 I C 0.296 176.410 176.117 -0.005 0.000 1.146 85 I CA -0.108 61.188 61.300 -0.007 0.000 1.425 85 I CB 0.564 38.561 38.000 -0.005 0.000 1.383 85 I HN 0.033 nan 8.210 nan 0.000 0.562 86 V N 8.030 127.945 119.914 0.002 0.000 2.350 86 V HA 0.350 4.469 4.120 -0.002 0.000 0.285 86 V C -0.056 176.044 176.094 0.011 0.000 1.014 86 V CA -0.512 61.791 62.300 0.004 0.000 0.831 86 V CB 1.399 33.224 31.823 0.003 0.000 1.000 86 V HN 0.448 nan 8.190 nan 0.000 0.433 87 L N 4.147 125.381 121.223 0.017 0.000 2.280 87 L HA 0.348 4.687 4.340 -0.002 0.000 0.287 87 L C 1.563 178.452 176.870 0.031 0.000 1.023 87 L CA -0.184 54.672 54.840 0.026 0.000 0.819 87 L CB 1.538 43.617 42.059 0.034 0.000 1.212 87 L HN 0.575 nan 8.230 nan 0.000 0.420 88 T N 0.653 115.223 114.554 0.027 0.000 2.737 88 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 88 T C 0.750 175.472 174.700 0.038 0.000 1.040 88 T CA 1.519 63.635 62.100 0.028 0.000 1.142 88 T CB 0.020 68.900 68.868 0.020 0.000 0.861 88 T HN 0.572 nan 8.240 nan 0.000 0.456 89 S N -1.463 114.261 115.700 0.042 0.000 2.543 89 S HA 0.554 5.023 4.470 -0.002 0.000 0.274 89 S C -0.970 173.664 174.600 0.057 0.000 1.149 89 S CA -0.825 57.406 58.200 0.052 0.000 0.866 89 S CB 0.756 63.978 63.200 0.036 0.000 1.111 89 S HN 0.537 nan 8.310 nan 0.000 0.457 90 C N 2.399 121.747 119.300 0.080 0.000 3.311 90 C HA 0.769 5.228 4.460 -0.002 0.000 0.366 90 C C -0.870 174.175 174.990 0.091 0.000 1.694 90 C CA -1.140 57.925 59.018 0.078 0.000 1.244 90 C CB -0.349 27.445 27.740 0.089 0.000 2.038 90 C HN 0.846 nan 8.230 nan 0.000 0.436 91 L N 0.943 122.224 121.223 0.096 0.000 2.375 91 L HA 0.782 5.121 4.340 -0.002 0.000 0.268 91 L C -0.673 176.327 176.870 0.216 0.000 1.058 91 L CA -0.512 54.404 54.840 0.127 0.000 0.803 91 L CB 1.545 43.631 42.059 0.045 0.000 1.212 91 L HN 0.593 nan 8.230 nan 0.000 0.451 92 V N 0.461 120.524 119.914 0.248 0.000 2.482 92 V HA 0.176 4.295 4.120 -0.002 0.000 0.295 92 V C -0.876 175.373 176.094 0.259 0.000 1.026 92 V CA -0.670 61.742 62.300 0.187 0.000 0.856 92 V CB 1.755 33.490 31.823 -0.147 0.000 1.001 92 V HN 0.626 nan 8.190 nan 0.000 0.424 93 D N 3.438 124.006 120.400 0.280 0.000 2.352 93 D HA 0.155 4.794 4.640 -0.002 0.000 0.245 93 D C 1.446 177.682 176.300 -0.106 0.000 1.224 93 D CA 0.268 54.337 54.000 0.114 0.000 0.879 93 D CB 1.656 42.615 40.800 0.265 0.000 1.057 93 D HN 0.711 nan 8.370 nan 0.000 0.491 94 T N 0.849 115.252 114.554 -0.252 0.000 3.085 94 T HA 0.012 4.361 4.350 -0.002 0.000 0.263 94 T C 1.289 175.761 174.700 -0.381 0.000 1.127 94 T CA 0.787 62.724 62.100 -0.272 0.000 1.103 94 T CB 0.372 69.094 68.868 -0.244 0.000 0.921 94 T HN 0.177 nan 8.240 nan 0.000 0.510 95 K N 0.753 120.773 120.400 -0.634 0.000 2.401 95 K HA 0.356 4.675 4.320 -0.002 0.000 0.230 95 K C 1.587 177.865 176.600 -0.536 0.000 1.183 95 K CA 0.113 56.010 56.287 -0.651 0.000 0.798 95 K CB 0.197 32.115 32.500 -0.970 0.000 1.455 95 K HN -0.032 nan 8.250 nan 0.000 0.430 96 N N 1.741 120.015 118.700 -0.711 0.000 2.449 96 N HA 0.004 4.743 4.740 -0.002 0.000 0.191 96 N C -0.710 174.395 175.510 -0.675 0.000 1.161 96 N CA 0.279 52.843 53.050 -0.811 0.000 0.863 96 N CB -0.051 37.515 38.487 -1.534 0.000 0.980 96 N HN 0.285 nan 8.380 nan 0.000 0.458 97 N N 0.326 118.798 118.700 -0.380 0.000 2.725 97 N HA -0.165 4.574 4.740 -0.002 0.000 0.251 97 N C -1.203 174.318 175.510 0.019 0.000 1.031 97 N CA 0.193 53.164 53.050 -0.132 0.000 0.720 97 N CB -0.476 37.957 38.487 -0.090 0.000 0.930 97 N HN 0.270 nan 8.380 nan 0.000 0.543 98 W N 0.496 121.874 121.300 0.131 0.000 2.272 98 W HA 0.528 5.188 4.660 -0.001 0.000 0.318 98 W C 0.465 177.066 176.519 0.137 0.000 1.255 98 W CA -0.807 56.623 57.345 0.141 0.000 1.200 98 W CB 0.762 30.338 29.460 0.195 0.000 1.170 98 W HN 0.166 nan 8.180 nan 0.000 0.549 99 A N 5.533 128.556 122.820 0.339 0.000 2.311 99 A HA 0.805 5.124 4.320 -0.002 0.000 0.306 99 A C -1.041 176.636 177.584 0.156 0.000 1.189 99 A CA -0.597 51.569 52.037 0.215 0.000 0.791 99 A CB 0.522 19.612 19.000 0.150 0.000 1.172 99 A HN 0.534 nan 8.150 nan 0.000 0.481 100 I N 4.077 124.723 120.570 0.127 0.000 2.497 100 I HA 0.244 4.413 4.170 -0.002 0.000 0.284 100 I C -0.825 175.320 176.117 0.047 0.000 1.060 100 I CA -0.552 60.785 61.300 0.062 0.000 1.071 100 I CB 1.740 39.754 38.000 0.025 0.000 1.216 100 I HN 0.433 nan 8.210 nan 0.000 0.442 101 I N 5.443 126.034 120.570 0.036 0.000 2.363 101 I HA 0.260 4.429 4.170 -0.002 0.000 0.292 101 I C 1.020 177.147 176.117 0.016 0.000 1.075 101 I CA 0.454 61.772 61.300 0.031 0.000 1.333 101 I CB 0.515 38.538 38.000 0.037 0.000 1.415 101 I HN 0.629 nan 8.210 nan 0.000 0.502 102 G N 6.288 115.094 108.800 0.010 0.000 2.557 102 G HA2 0.369 4.328 3.960 -0.002 0.000 0.302 102 G HA3 0.369 4.328 3.960 -0.002 0.000 0.302 102 G C 0.883 175.785 174.900 0.003 0.000 1.311 102 G CA -0.523 44.574 45.100 -0.004 0.000 1.030 102 G HN 0.564 nan 8.290 nan 0.000 0.509 103 R N -0.329 120.169 120.500 -0.003 0.000 2.189 103 R HA -0.064 4.275 4.340 -0.002 0.000 0.223 103 R C 2.107 178.411 176.300 0.007 0.000 1.092 103 R CA 1.341 57.443 56.100 0.002 0.000 0.989 103 R CB -0.046 30.252 30.300 -0.004 0.000 0.876 103 R HN 0.719 nan 8.270 nan 0.000 0.457 104 D N 0.879 121.283 120.400 0.005 0.000 2.123 104 D HA -0.178 4.461 4.640 -0.002 0.000 0.196 104 D C 1.614 177.924 176.300 0.016 0.000 0.992 104 D CA 1.645 55.651 54.000 0.010 0.000 0.833 104 D CB -0.280 40.526 40.800 0.009 0.000 0.954 104 D HN 0.178 nan 8.370 nan 0.000 0.455 105 A N 0.457 123.289 122.820 0.019 0.000 1.903 105 A HA 0.128 4.447 4.320 -0.002 0.000 0.213 105 A C 2.570 180.173 177.584 0.032 0.000 1.185 105 A CA 0.657 52.709 52.037 0.024 0.000 0.628 105 A CB -0.754 18.261 19.000 0.025 0.000 0.830 105 A HN 0.240 nan 8.150 nan 0.000 0.446 106 L N -0.444 120.799 121.223 0.033 0.000 2.131 106 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 106 L C 2.818 179.710 176.870 0.036 0.000 1.092 106 L CA 1.675 56.540 54.840 0.041 0.000 0.759 106 L CB -0.514 41.565 42.059 0.034 0.000 0.903 106 L HN 0.596 nan 8.230 nan 0.000 0.435 107 Q N 0.290 120.105 119.800 0.026 0.000 2.061 107 Q HA -0.269 4.070 4.340 -0.002 0.000 0.204 107 Q C 2.146 178.161 176.000 0.026 0.000 0.984 107 Q CA 1.778 57.594 55.803 0.022 0.000 0.846 107 Q CB -0.006 28.741 28.738 0.015 0.000 0.902 107 Q HN 0.572 nan 8.270 nan 0.000 0.421 108 Q N -0.994 118.823 119.800 0.027 0.000 2.369 108 Q HA -0.080 4.259 4.340 -0.002 0.000 0.206 108 Q C 2.113 178.138 176.000 0.041 0.000 0.963 108 Q CA 0.777 56.596 55.803 0.028 0.000 0.894 108 Q CB 0.133 28.884 28.738 0.022 0.000 0.965 108 Q HN 0.440 nan 8.270 nan 0.000 0.475 109 C N 0.539 119.873 119.300 0.056 0.000 2.448 109 C HA -0.043 4.416 4.460 -0.002 0.000 0.280 109 C C 0.808 175.844 174.990 0.075 0.000 1.398 109 C CA 0.236 59.309 59.018 0.092 0.000 1.774 109 C CB -0.571 27.239 27.740 0.117 0.000 1.888 109 C HN 0.576 nan 8.230 nan 0.000 0.519 110 Q N -1.055 118.772 119.800 0.046 0.000 2.487 110 Q HA -0.164 4.176 4.340 -0.002 0.000 0.279 110 Q C 0.402 176.415 176.000 0.022 0.000 1.228 110 Q CA 0.414 56.234 55.803 0.028 0.000 0.873 110 Q CB -1.812 26.939 28.738 0.020 0.000 1.260 110 Q HN 0.800 nan 8.270 nan 0.000 0.471 111 G N 0.360 109.180 108.800 0.033 0.000 2.432 111 G HA2 0.479 4.438 3.960 -0.002 0.000 0.257 111 G HA3 0.479 4.438 3.960 -0.002 0.000 0.257 111 G C 0.241 175.152 174.900 0.020 0.000 1.238 111 G CA 0.235 45.350 45.100 0.026 0.000 0.838 111 G HN 0.405 nan 8.290 nan 0.000 0.547 112 V N 0.570 120.494 119.914 0.018 0.000 2.962 112 V HA 0.694 4.813 4.120 -0.002 0.000 0.313 112 V C -0.233 175.889 176.094 0.046 0.000 1.099 112 V CA -1.387 60.931 62.300 0.030 0.000 0.971 112 V CB 1.825 33.666 31.823 0.030 0.000 1.028 112 V HN 0.629 nan 8.190 nan 0.000 0.430 113 L N 3.098 124.353 121.223 0.054 0.000 2.292 113 L HA 0.508 4.847 4.340 -0.002 0.000 0.284 113 L C -1.198 175.751 176.870 0.130 0.000 1.065 113 L CA -0.515 54.363 54.840 0.064 0.000 0.806 113 L CB 1.208 43.285 42.059 0.029 0.000 1.175 113 L HN 0.869 nan 8.230 nan 0.000 0.431 114 Y N 5.340 125.630 120.300 -0.015 0.000 2.326 114 Y HA 0.552 5.101 4.550 -0.001 0.000 0.331 114 Y C -1.222 174.670 175.900 -0.014 0.000 0.962 114 Y CA -1.026 57.065 58.100 -0.015 0.000 1.167 114 Y CB 1.059 39.508 38.460 -0.018 0.000 1.148 114 Y HN 0.317 nan 8.280 nan 0.000 0.463 115 L N 8.726 129.584 121.223 -0.608 0.000 2.342 115 L HA 0.555 4.894 4.340 -0.002 0.000 0.276 115 L C -2.081 174.346 176.870 -0.738 0.000 0.997 115 L CA -1.880 52.639 54.840 -0.534 0.000 0.838 115 L CB 0.925 42.837 42.059 -0.244 0.000 1.224 115 L HN 0.557 nan 8.230 nan 0.000 0.416 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.831 63.100 -0.448 0.000 0.800 116 P CB 0.000 31.576 31.700 -0.207 0.000 0.726