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 3liy_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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 V N 3.411 123.339 119.914 0.024 0.000 2.555 2 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 2 V C 0.536 176.652 176.094 0.037 0.000 1.044 2 V CA 0.041 62.361 62.300 0.033 0.000 1.026 2 V CB 0.688 32.531 31.823 0.033 0.000 0.981 2 V HN 0.389 nan 8.190 nan 0.000 0.480 3 I N 7.095 127.690 120.570 0.042 0.000 2.405 3 I HA 0.349 4.519 4.170 -0.000 0.000 0.280 3 I C -2.142 173.999 176.117 0.039 0.000 1.027 3 I CA -1.669 59.654 61.300 0.039 0.000 1.161 3 I CB 1.655 39.677 38.000 0.037 0.000 1.300 3 I HN 0.505 nan 8.210 nan 0.000 0.463 4 P HA 0.290 nan 4.420 nan 0.000 0.271 4 P C -0.900 176.415 177.300 0.026 0.000 1.218 4 P CA -0.212 62.908 63.100 0.032 0.000 0.780 4 P CB 0.674 32.392 31.700 0.028 0.000 0.901 5 L N 2.599 123.835 121.223 0.021 0.000 2.296 5 L HA 0.536 4.876 4.340 -0.000 0.000 0.286 5 L C -0.075 176.803 176.870 0.012 0.000 1.023 5 L CA -0.343 54.506 54.840 0.016 0.000 0.812 5 L CB 1.430 43.495 42.059 0.011 0.000 1.223 5 L HN 0.349 nan 8.230 nan 0.000 0.421 6 D N 4.537 124.946 120.400 0.014 0.000 2.890 6 D HA 0.261 4.901 4.640 -0.000 0.000 0.233 6 D C -1.913 174.396 176.300 0.015 0.000 1.306 6 D CA -1.551 52.457 54.000 0.014 0.000 0.929 6 D CB 2.625 43.435 40.800 0.016 0.000 1.512 6 D HN 0.123 nan 8.370 nan 0.000 0.568 7 P HA -0.093 nan 4.420 nan 0.000 0.218 7 P C 0.943 178.255 177.300 0.019 0.000 1.148 7 P CA 0.766 63.875 63.100 0.014 0.000 0.822 7 P CB 0.261 31.968 31.700 0.011 0.000 0.784 8 A N -0.408 122.423 122.820 0.018 0.000 2.169 8 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 8 A C 1.215 178.814 177.584 0.024 0.000 1.153 8 A CA 0.291 52.340 52.037 0.021 0.000 0.756 8 A CB -0.319 18.692 19.000 0.017 0.000 0.813 8 A HN 0.162 nan 8.150 nan 0.000 0.471 9 R N 0.711 121.226 120.500 0.025 0.000 2.435 9 R HA 0.348 4.687 4.340 -0.000 0.000 0.308 9 R C -0.999 175.320 176.300 0.032 0.000 0.975 9 R CA -0.604 55.513 56.100 0.028 0.000 0.867 9 R CB 1.521 31.836 30.300 0.025 0.000 1.171 9 R HN 0.279 nan 8.270 nan 0.000 0.470 10 R N 3.191 123.715 120.500 0.040 0.000 2.491 10 R HA 0.129 4.469 4.340 -0.000 0.000 0.283 10 R C -1.977 174.348 176.300 0.042 0.000 1.072 10 R CA -1.469 54.658 56.100 0.046 0.000 1.048 10 R CB 0.294 30.632 30.300 0.064 0.000 0.983 10 R HN 0.324 nan 8.270 nan 0.000 0.450 11 P HA 0.057 nan 4.420 nan 0.000 0.277 11 P C -0.451 176.873 177.300 0.041 0.000 1.354 11 P CA -0.165 62.956 63.100 0.036 0.000 0.891 11 P CB 0.712 32.430 31.700 0.030 0.000 1.058 12 V N 2.285 122.224 119.914 0.041 0.000 3.019 12 V HA 0.710 4.830 4.120 -0.000 0.000 0.317 12 V C -0.250 175.867 176.094 0.038 0.000 1.094 12 V CA -1.244 61.083 62.300 0.045 0.000 1.000 12 V CB 2.514 34.366 31.823 0.049 0.000 1.060 12 V HN 0.402 nan 8.190 nan 0.000 0.443 13 I N 0.772 121.364 120.570 0.036 0.000 2.894 13 I HA 0.545 4.715 4.170 -0.000 0.000 0.302 13 I C -0.840 175.288 176.117 0.020 0.000 1.188 13 I CA -0.863 60.454 61.300 0.028 0.000 1.014 13 I CB 2.335 40.352 38.000 0.029 0.000 1.242 13 I HN 0.647 nan 8.210 nan 0.000 0.430 14 K N 5.380 125.783 120.400 0.004 0.000 2.276 14 K HA 0.631 4.951 4.320 -0.000 0.000 0.285 14 K C -0.850 175.740 176.600 -0.017 0.000 1.062 14 K CA -0.332 55.949 56.287 -0.010 0.000 0.918 14 K CB 1.380 33.862 32.500 -0.031 0.000 1.055 14 K HN 0.588 nan 8.250 nan 0.000 0.477 15 A N 2.944 125.759 122.820 -0.008 0.000 2.371 15 A HA 0.281 4.601 4.320 -0.000 0.000 0.311 15 A C -0.668 176.907 177.584 -0.015 0.000 1.068 15 A CA -0.697 51.334 52.037 -0.010 0.000 0.744 15 A CB 1.262 20.266 19.000 0.008 0.000 1.239 15 A HN 0.663 nan 8.150 nan 0.000 0.435 16 Q N 2.125 121.910 119.800 -0.024 0.000 2.337 16 Q HA 0.481 4.821 4.340 -0.000 0.000 0.255 16 Q C -1.299 174.688 176.000 -0.021 0.000 0.997 16 Q CA -0.125 55.662 55.803 -0.025 0.000 0.925 16 Q CB 0.798 29.517 28.738 -0.033 0.000 1.212 16 Q HN 0.544 nan 8.270 nan 0.000 0.436 17 V N 4.161 124.060 119.914 -0.026 0.000 2.435 17 V HA 0.205 4.324 4.120 -0.000 0.000 0.290 17 V C -0.284 175.769 176.094 -0.068 0.000 1.030 17 V CA -0.646 61.632 62.300 -0.037 0.000 0.881 17 V CB 1.686 33.490 31.823 -0.031 0.000 0.983 17 V HN 0.693 nan 8.190 nan 0.000 0.445 18 D N 3.094 123.450 120.400 -0.073 0.000 2.464 18 D HA 0.172 4.812 4.640 -0.000 0.000 0.243 18 D C 1.204 177.423 176.300 -0.136 0.000 1.104 18 D CA -0.141 53.805 54.000 -0.090 0.000 0.883 18 D CB 1.747 42.517 40.800 -0.050 0.000 1.050 18 D HN 0.679 nan 8.370 nan 0.000 0.524 19 T N 0.371 114.770 114.554 -0.260 0.000 3.113 19 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 19 T C 0.962 175.548 174.700 -0.190 0.000 1.143 19 T CA 0.469 62.339 62.100 -0.383 0.000 1.090 19 T CB -0.280 67.940 68.868 -1.080 0.000 0.922 19 T HN 0.587 nan 8.240 nan 0.000 0.521 20 Q N 0.132 119.854 119.800 -0.130 0.000 2.439 20 Q HA -0.222 4.118 4.340 -0.000 0.000 0.247 20 Q C 0.919 176.881 176.000 -0.063 0.000 0.899 20 Q CA 1.393 57.153 55.803 -0.072 0.000 1.201 20 Q CB -2.758 25.963 28.738 -0.028 0.000 1.608 20 Q HN 0.906 nan 8.270 nan 0.000 0.563 21 T N -4.609 109.883 114.554 -0.103 0.000 3.040 21 T HA 0.456 4.806 4.350 -0.000 0.000 0.266 21 T C 0.192 174.825 174.700 -0.112 0.000 1.005 21 T CA 0.483 62.549 62.100 -0.058 0.000 0.906 21 T CB 1.262 70.159 68.868 0.048 0.000 1.082 21 T HN 0.217 nan 8.240 nan 0.000 0.531 22 S N 0.016 115.612 115.700 -0.174 0.000 2.627 22 S HA 0.320 4.790 4.470 -0.000 0.000 0.268 22 S C -1.688 172.777 174.600 -0.224 0.000 1.130 22 S CA -0.813 57.246 58.200 -0.234 0.000 0.819 22 S CB 0.539 63.644 63.200 -0.158 0.000 1.100 22 S HN 0.391 nan 8.310 nan 0.000 0.465 23 H N 2.107 121.146 119.070 -0.053 0.000 3.034 23 H HA 0.201 4.757 4.556 -0.000 0.000 0.324 23 H C -2.135 173.154 175.328 -0.066 0.000 1.015 23 H CA -0.415 55.603 56.048 -0.049 0.000 1.429 23 H CB -0.292 29.448 29.762 -0.035 0.000 1.429 23 H HN 0.394 nan 8.280 nan 0.000 0.585 24 P HA 0.080 nan 4.420 nan 0.000 0.267 24 P C -0.289 177.013 177.300 0.003 0.000 1.200 24 P CA 0.274 63.371 63.100 -0.004 0.000 0.772 24 P CB 1.073 32.770 31.700 -0.006 0.000 0.855 25 K N 0.645 121.034 120.400 -0.019 0.000 2.464 25 K HA 0.400 4.720 4.320 -0.000 0.000 0.253 25 K C -0.570 176.018 176.600 -0.019 0.000 0.933 25 K CA -0.599 55.679 56.287 -0.014 0.000 0.801 25 K CB 1.906 34.401 32.500 -0.009 0.000 1.271 25 K HN 0.237 nan 8.250 nan 0.000 0.430 26 T N 3.666 118.208 114.554 -0.019 0.000 2.749 26 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 26 T C 0.106 174.800 174.700 -0.010 0.000 0.936 26 T CA -0.434 61.653 62.100 -0.021 0.000 1.060 26 T CB -0.123 68.725 68.868 -0.033 0.000 0.904 26 T HN 0.451 nan 8.240 nan 0.000 0.500 27 I N 0.067 120.636 120.570 -0.001 0.000 3.002 27 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 27 I C -0.268 175.859 176.117 0.017 0.000 1.087 27 I CA -1.325 59.982 61.300 0.012 0.000 1.017 27 I CB 2.199 40.215 38.000 0.027 0.000 1.226 27 I HN 0.408 nan 8.210 nan 0.000 0.443 28 E N 2.478 122.693 120.200 0.025 0.000 2.229 28 E HA 0.628 4.978 4.350 -0.000 0.000 0.283 28 E C -1.070 175.563 176.600 0.055 0.000 1.030 28 E CA -0.584 55.835 56.400 0.033 0.000 0.836 28 E CB 1.315 31.034 29.700 0.030 0.000 1.068 28 E HN 0.814 nan 8.360 nan 0.000 0.401 29 A N 4.503 127.357 122.820 0.057 0.000 2.386 29 A HA 0.431 4.750 4.320 -0.000 0.000 0.311 29 A C -1.208 176.421 177.584 0.075 0.000 1.068 29 A CA -0.823 51.260 52.037 0.077 0.000 0.743 29 A CB 1.206 20.245 19.000 0.067 0.000 1.258 29 A HN 0.657 nan 8.150 nan 0.000 0.429 30 L N 2.281 123.562 121.223 0.097 0.000 2.360 30 L HA 0.398 4.738 4.340 -0.000 0.000 0.276 30 L C -0.554 176.345 176.870 0.048 0.000 1.121 30 L CA 0.160 55.048 54.840 0.079 0.000 0.845 30 L CB 0.138 42.257 42.059 0.101 0.000 1.143 30 L HN 0.563 nan 8.230 nan 0.000 0.452 31 L N 5.400 126.645 121.223 0.037 0.000 2.325 31 L HA 0.294 4.634 4.340 -0.000 0.000 0.284 31 L C -0.431 176.446 176.870 0.010 0.000 1.089 31 L CA -0.014 54.841 54.840 0.024 0.000 0.836 31 L CB 0.366 42.440 42.059 0.026 0.000 1.184 31 L HN 0.603 nan 8.230 nan 0.000 0.444 32 D N 1.556 121.954 120.400 -0.003 0.000 2.375 32 D HA 0.090 4.730 4.640 -0.000 0.000 0.259 32 D C 1.144 177.427 176.300 -0.029 0.000 1.235 32 D CA -0.383 53.602 54.000 -0.024 0.000 0.924 32 D CB 1.256 42.028 40.800 -0.046 0.000 1.143 32 D HN 0.548 nan 8.370 nan 0.000 0.529 33 T N -0.460 114.081 114.554 -0.021 0.000 3.007 33 T HA 0.008 4.358 4.350 -0.000 0.000 0.270 33 T C 1.610 176.290 174.700 -0.034 0.000 1.107 33 T CA 0.756 62.843 62.100 -0.021 0.000 1.118 33 T CB 0.050 68.911 68.868 -0.012 0.000 0.889 33 T HN 0.296 nan 8.240 nan 0.000 0.506 34 G N 0.430 109.202 108.800 -0.047 0.000 3.233 34 G HA2 0.538 4.497 3.960 -0.000 0.000 0.227 34 G HA3 0.538 4.497 3.960 -0.000 0.000 0.227 34 G C 0.330 175.180 174.900 -0.083 0.000 1.175 34 G CA -0.061 45.002 45.100 -0.061 0.000 0.781 34 G HN 0.783 nan 8.290 nan 0.000 0.542 35 A N 0.418 123.189 122.820 -0.080 0.000 2.249 35 A HA 0.514 4.834 4.320 -0.000 0.000 0.314 35 A C 0.751 178.289 177.584 -0.076 0.000 1.290 35 A CA -0.476 51.502 52.037 -0.098 0.000 0.893 35 A CB 0.765 19.704 19.000 -0.102 0.000 1.165 35 A HN 0.060 nan 8.150 nan 0.000 0.530 36 D N 1.673 122.022 120.400 -0.084 0.000 2.117 36 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 36 D C 0.929 177.196 176.300 -0.055 0.000 0.987 36 D CA 2.257 56.218 54.000 -0.065 0.000 0.829 36 D CB -0.043 40.716 40.800 -0.070 0.000 0.961 36 D HN 0.799 nan 8.370 nan 0.000 0.460 37 M N -2.457 117.101 119.600 -0.069 0.000 2.622 37 M HA 0.421 4.901 4.480 -0.000 0.000 0.276 37 M C -0.832 175.440 176.300 -0.046 0.000 1.265 37 M CA -0.751 54.521 55.300 -0.046 0.000 0.850 37 M CB 2.207 34.786 32.600 -0.035 0.000 1.720 37 M HN -0.421 nan 8.290 nan 0.000 0.465 38 T N 1.601 116.149 114.554 -0.009 0.000 2.898 38 T HA 0.512 4.862 4.350 -0.000 0.000 0.301 38 T C -0.578 174.146 174.700 0.040 0.000 1.049 38 T CA -0.280 61.830 62.100 0.016 0.000 1.095 38 T CB 0.871 69.760 68.868 0.036 0.000 0.976 38 T HN 0.454 nan 8.240 nan 0.000 0.539 39 V N 4.411 124.370 119.914 0.075 0.000 2.540 39 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 39 V C -0.530 175.688 176.094 0.206 0.000 1.035 39 V CA -0.895 61.495 62.300 0.150 0.000 0.873 39 V CB 1.713 33.637 31.823 0.168 0.000 0.992 39 V HN 0.673 nan 8.190 nan 0.000 0.428 40 I N 5.132 125.853 120.570 0.253 0.000 2.509 40 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 40 I C -2.638 173.662 176.117 0.304 0.000 1.020 40 I CA -2.719 58.745 61.300 0.274 0.000 1.088 40 I CB 2.075 40.276 38.000 0.336 0.000 1.267 40 I HN 0.352 nan 8.210 nan 0.000 0.430 41 P HA 0.198 nan 4.420 nan 0.000 0.268 41 P C 1.181 178.635 177.300 0.256 0.000 1.205 41 P CA 0.056 63.274 63.100 0.196 0.000 0.771 41 P CB 1.138 32.916 31.700 0.130 0.000 0.858 42 I N 2.750 123.408 120.570 0.148 0.000 2.614 42 I HA -0.233 3.937 4.170 -0.000 0.000 0.258 42 I C 1.741 177.989 176.117 0.219 0.000 1.189 42 I CA 1.151 62.527 61.300 0.127 0.000 1.462 42 I CB -0.065 37.916 38.000 -0.033 0.000 1.092 42 I HN 0.341 nan 8.210 nan 0.000 0.442 43 A N 0.414 123.322 122.820 0.146 0.000 2.125 43 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 43 A C 2.069 179.728 177.584 0.125 0.000 1.156 43 A CA 0.971 53.073 52.037 0.109 0.000 0.671 43 A CB -0.627 18.406 19.000 0.056 0.000 0.794 43 A HN 0.523 nan 8.150 nan 0.000 0.459 44 L N -1.640 119.688 121.223 0.174 0.000 2.554 44 L HA 0.139 4.479 4.340 -0.000 0.000 0.226 44 L C -0.081 176.730 176.870 -0.097 0.000 1.137 44 L CA 0.101 54.952 54.840 0.017 0.000 0.863 44 L CB -0.323 41.691 42.059 -0.076 0.000 0.985 44 L HN 0.324 nan 8.230 nan 0.000 0.451 45 F N -0.235 119.718 119.950 0.006 0.000 2.432 45 F HA 0.222 4.749 4.527 -0.000 0.000 0.329 45 F C 1.149 176.942 175.800 -0.011 0.000 1.076 45 F CA -1.031 56.967 58.000 -0.002 0.000 1.018 45 F CB 1.287 40.289 39.000 0.003 0.000 1.201 45 F HN -0.153 nan 8.300 nan 0.000 0.489 46 S N 0.810 116.599 115.700 0.148 0.000 2.560 46 S HA 0.108 4.578 4.470 -0.000 0.000 0.284 46 S C 0.013 174.662 174.600 0.083 0.000 1.327 46 S CA -1.017 57.227 58.200 0.074 0.000 1.055 46 S CB 0.598 63.814 63.200 0.027 0.000 0.868 46 S HN 0.567 nan 8.310 nan 0.000 0.506 47 S N 3.240 118.970 115.700 0.049 0.000 2.626 47 S HA 0.056 4.526 4.470 -0.000 0.000 0.303 47 S C 0.636 175.251 174.600 0.025 0.000 1.256 47 S CA 0.069 58.288 58.200 0.031 0.000 1.069 47 S CB -0.599 62.611 63.200 0.018 0.000 0.807 47 S HN 0.821 nan 8.310 nan 0.000 0.500 48 N N 0.116 118.826 118.700 0.016 0.000 2.829 48 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 48 N C -0.185 175.335 175.510 0.017 0.000 1.090 48 N CA 1.218 54.274 53.050 0.009 0.000 0.781 48 N CB -2.251 36.240 38.487 0.006 0.000 1.124 48 N HN 0.772 nan 8.380 nan 0.000 0.559 49 T N -0.142 114.433 114.554 0.035 0.000 2.930 49 T HA 0.377 4.727 4.350 -0.000 0.000 0.306 49 T C -2.177 172.530 174.700 0.013 0.000 1.045 49 T CA -0.968 61.160 62.100 0.046 0.000 1.134 49 T CB 0.921 69.859 68.868 0.115 0.000 0.961 49 T HN -0.066 nan 8.240 nan 0.000 0.545 50 P HA 0.383 nan 4.420 nan 0.000 0.266 50 P C -0.877 176.412 177.300 -0.018 0.000 1.215 50 P CA -0.123 62.976 63.100 -0.001 0.000 0.763 50 P CB 0.274 31.979 31.700 0.009 0.000 0.806 51 L N 3.206 124.404 121.223 -0.042 0.000 2.422 51 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 51 L C 0.202 177.045 176.870 -0.044 0.000 0.984 51 L CA -0.953 53.845 54.840 -0.071 0.000 0.819 51 L CB 2.531 44.503 42.059 -0.145 0.000 1.330 51 L HN 0.176 nan 8.230 nan 0.000 0.410 52 K N 1.875 122.256 120.400 -0.031 0.000 2.143 52 K HA 0.325 4.645 4.320 -0.000 0.000 0.272 52 K C -0.534 176.064 176.600 -0.004 0.000 1.001 52 K CA -0.885 55.395 56.287 -0.012 0.000 0.915 52 K CB 0.842 33.342 32.500 -0.001 0.000 1.047 52 K HN 0.387 nan 8.250 nan 0.000 0.458 53 N N 1.396 120.097 118.700 0.002 0.000 2.407 53 N HA 0.014 4.754 4.740 -0.000 0.000 0.250 53 N C -0.243 175.284 175.510 0.027 0.000 1.236 53 N CA 0.629 53.688 53.050 0.015 0.000 0.879 53 N CB 0.938 39.433 38.487 0.013 0.000 1.088 53 N HN 0.514 nan 8.380 nan 0.000 0.450 54 T N -0.322 114.262 114.554 0.049 0.000 2.840 54 T HA 0.398 4.747 4.350 -0.000 0.000 0.317 54 T C -1.130 173.616 174.700 0.076 0.000 1.401 54 T CA -0.540 61.591 62.100 0.052 0.000 1.028 54 T CB 0.743 69.641 68.868 0.049 0.000 1.317 54 T HN 0.281 nan 8.240 nan 0.000 0.495 55 S N 1.160 116.890 115.700 0.051 0.000 2.565 55 S HA 0.834 5.304 4.470 -0.000 0.000 0.290 55 S C -0.885 173.728 174.600 0.022 0.000 1.150 55 S CA -0.619 57.613 58.200 0.053 0.000 1.058 55 S CB 1.538 64.755 63.200 0.028 0.000 1.032 55 S HN 0.594 nan 8.310 nan 0.000 0.510 56 V N 3.000 122.927 119.914 0.022 0.000 2.760 56 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 56 V C -0.765 175.288 176.094 -0.068 0.000 1.077 56 V CA -0.695 61.555 62.300 -0.085 0.000 0.910 56 V CB 1.980 33.647 31.823 -0.260 0.000 1.008 56 V HN 0.747 nan 8.190 nan 0.000 0.424 57 L N 3.310 124.472 121.223 -0.101 0.000 2.295 57 L HA 0.886 5.226 4.340 -0.000 0.000 0.285 57 L C 0.493 177.293 176.870 -0.116 0.000 1.035 57 L CA 0.244 55.035 54.840 -0.081 0.000 0.806 57 L CB 1.432 43.450 42.059 -0.067 0.000 1.214 57 L HN 0.891 nan 8.230 nan 0.000 0.426 58 G N 1.370 110.114 108.800 -0.093 0.000 3.058 58 G HA2 0.473 4.433 3.960 -0.000 0.000 0.282 58 G HA3 0.473 4.433 3.960 -0.000 0.000 0.282 58 G C 0.339 175.196 174.900 -0.073 0.000 1.248 58 G CA 0.266 45.301 45.100 -0.109 0.000 0.822 58 G HN 0.648 nan 8.290 nan 0.000 0.579 59 A N -0.831 121.947 122.820 -0.069 0.000 1.933 59 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 59 A C 2.250 179.820 177.584 -0.024 0.000 1.175 59 A CA 2.369 54.380 52.037 -0.043 0.000 0.628 59 A CB -0.803 18.176 19.000 -0.035 0.000 0.814 59 A HN 1.439 nan 8.150 nan 0.000 0.444 60 G N -1.611 107.178 108.800 -0.018 0.000 3.124 60 G HA2 0.459 4.419 3.960 -0.000 0.000 0.212 60 G HA3 0.459 4.419 3.960 -0.000 0.000 0.212 60 G C 0.895 175.783 174.900 -0.020 0.000 1.181 60 G CA 0.619 45.711 45.100 -0.013 0.000 0.803 60 G HN 1.571 nan 8.290 nan 0.000 0.529 61 G N -0.586 108.199 108.800 -0.026 0.000 2.482 61 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 61 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 61 G C -0.366 174.519 174.900 -0.025 0.000 1.271 61 G CA -0.193 44.893 45.100 -0.023 0.000 0.944 61 G HN 0.572 nan 8.290 nan 0.000 0.568 62 Q N 0.048 119.839 119.800 -0.015 0.000 2.243 62 Q HA 0.568 4.908 4.340 -0.000 0.000 0.252 62 Q C -0.423 175.582 176.000 0.008 0.000 0.909 62 Q CA 0.156 55.955 55.803 -0.005 0.000 0.922 62 Q CB 1.171 29.909 28.738 -0.001 0.000 1.215 62 Q HN 0.755 nan 8.270 nan 0.000 0.427 63 T N 2.610 117.184 114.554 0.034 0.000 2.807 63 T HA 0.221 4.571 4.350 -0.000 0.000 0.279 63 T C 0.390 175.167 174.700 0.127 0.000 0.993 63 T CA -0.505 61.639 62.100 0.072 0.000 0.970 63 T CB 1.184 70.071 68.868 0.031 0.000 0.950 63 T HN 0.653 nan 8.240 nan 0.000 0.441 64 Q N 2.784 122.654 119.800 0.117 0.000 2.402 64 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 64 Q C 0.349 176.422 176.000 0.121 0.000 0.919 64 Q CA 0.805 56.670 55.803 0.103 0.000 0.923 64 Q CB 0.439 29.217 28.738 0.066 0.000 1.048 64 Q HN 0.673 nan 8.270 nan 0.000 0.515 65 D N -0.826 119.675 120.400 0.169 0.000 2.431 65 D HA 0.008 4.648 4.640 -0.000 0.000 0.227 65 D C 1.425 177.756 176.300 0.051 0.000 1.030 65 D CA 0.522 54.584 54.000 0.103 0.000 0.897 65 D CB 0.098 40.949 40.800 0.085 0.000 1.058 65 D HN 0.204 nan 8.370 nan 0.000 0.500 66 H N -0.901 118.137 119.070 -0.053 0.000 2.428 66 H HA 0.183 4.739 4.556 -0.000 0.000 0.296 66 H C -0.109 174.889 175.328 -0.550 0.000 1.062 66 H CA 0.702 56.579 56.048 -0.285 0.000 1.350 66 H CB 0.079 29.649 29.762 -0.319 0.000 1.403 66 H HN 0.038 nan 8.280 nan 0.000 0.533 67 F N 0.454 120.481 119.950 0.129 0.000 2.508 67 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 67 F C 0.234 176.039 175.800 0.009 0.000 1.090 67 F CA -1.095 56.942 58.000 0.062 0.000 0.945 67 F CB 1.499 40.535 39.000 0.060 0.000 1.156 67 F HN -0.300 nan 8.300 nan 0.000 0.463 68 K N 1.775 122.243 120.400 0.114 0.000 2.258 68 K HA 0.623 4.943 4.320 -0.000 0.000 0.236 68 K C -1.373 175.251 176.600 0.041 0.000 1.008 68 K CA -1.053 55.254 56.287 0.034 0.000 0.869 68 K CB 2.454 34.913 32.500 -0.068 0.000 1.171 68 K HN 0.453 nan 8.250 nan 0.000 0.447 69 L N 1.015 122.244 121.223 0.009 0.000 2.317 69 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 69 L C 0.200 177.057 176.870 -0.022 0.000 1.024 69 L CA -0.005 54.841 54.840 0.009 0.000 0.810 69 L CB 1.429 43.498 42.059 0.017 0.000 1.240 69 L HN 0.799 nan 8.230 nan 0.000 0.427 70 T N 0.443 114.999 114.554 0.003 0.000 2.855 70 T HA 0.141 4.491 4.350 -0.000 0.000 0.314 70 T C 0.957 175.684 174.700 0.045 0.000 1.077 70 T CA -0.054 62.066 62.100 0.034 0.000 1.095 70 T CB 0.527 69.494 68.868 0.165 0.000 0.987 70 T HN 0.625 nan 8.240 nan 0.000 0.546 71 S N 0.712 116.449 115.700 0.062 0.000 2.483 71 S HA 0.274 4.744 4.470 -0.000 0.000 0.221 71 S C 0.587 175.223 174.600 0.061 0.000 1.030 71 S CA -0.161 58.069 58.200 0.051 0.000 0.925 71 S CB -0.268 62.956 63.200 0.040 0.000 0.795 71 S HN 0.547 nan 8.310 nan 0.000 0.511 72 L N 1.407 122.683 121.223 0.089 0.000 2.322 72 L HA 0.523 4.862 4.340 -0.000 0.000 0.269 72 L C -2.748 174.168 176.870 0.077 0.000 1.012 72 L CA -2.761 52.122 54.840 0.072 0.000 0.815 72 L CB 0.899 42.999 42.059 0.067 0.000 1.295 72 L HN -0.176 nan 8.230 nan 0.000 0.438 73 P HA 0.100 nan 4.420 nan 0.000 0.270 73 P C -1.065 176.262 177.300 0.046 0.000 1.223 73 P CA -0.200 62.928 63.100 0.046 0.000 0.785 73 P CB 0.728 32.446 31.700 0.029 0.000 0.923 74 V N 3.418 123.359 119.914 0.046 0.000 2.448 74 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 74 V C 0.114 176.216 176.094 0.013 0.000 1.025 74 V CA -0.566 61.750 62.300 0.027 0.000 0.859 74 V CB 1.162 33.020 31.823 0.059 0.000 0.988 74 V HN 0.318 nan 8.190 nan 0.000 0.431 75 L N 5.932 127.152 121.223 -0.005 0.000 2.322 75 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 75 L C -0.595 176.271 176.870 -0.006 0.000 1.036 75 L CA -0.461 54.377 54.840 -0.003 0.000 0.807 75 L CB 1.658 43.714 42.059 -0.007 0.000 1.226 75 L HN 0.475 nan 8.230 nan 0.000 0.433 76 I N 2.866 123.437 120.570 0.001 0.000 2.499 76 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 76 I C -0.427 175.690 176.117 0.001 0.000 1.048 76 I CA -0.554 60.747 61.300 0.001 0.000 1.062 76 I CB 2.351 40.358 38.000 0.011 0.000 1.238 76 I HN 0.563 nan 8.210 nan 0.000 0.426 77 R N 4.820 125.317 120.500 -0.005 0.000 2.494 77 R HA 0.647 4.987 4.340 -0.000 0.000 0.305 77 R C -1.140 175.153 176.300 -0.012 0.000 0.959 77 R CA -0.926 55.170 56.100 -0.006 0.000 0.864 77 R CB 2.276 32.568 30.300 -0.012 0.000 1.159 77 R HN 0.358 nan 8.270 nan 0.000 0.446 78 L N 3.601 124.822 121.223 -0.003 0.000 2.431 78 L HA 0.442 4.782 4.340 -0.000 0.000 0.260 78 L C -2.039 174.812 176.870 -0.033 0.000 1.098 78 L CA -2.075 52.762 54.840 -0.006 0.000 0.800 78 L CB 0.455 42.527 42.059 0.021 0.000 1.210 78 L HN 0.433 nan 8.230 nan 0.000 0.465 79 P HA 0.019 nan 4.420 nan 0.000 0.261 79 P C -0.547 176.721 177.300 -0.054 0.000 1.173 79 P CA 0.355 63.330 63.100 -0.209 0.000 0.760 79 P CB -0.032 31.567 31.700 -0.167 0.000 0.783 80 F N 0.121 120.073 119.950 0.004 0.000 3.006 80 F HA -0.254 4.273 4.527 -0.000 0.000 0.289 80 F C 0.609 176.410 175.800 0.003 0.000 0.772 80 F CA 0.908 58.910 58.000 0.003 0.000 1.162 80 F CB -1.434 37.568 39.000 0.003 0.000 1.382 80 F HN 0.335 nan 8.300 nan 0.000 0.406 81 R N -0.174 120.393 120.500 0.113 0.000 2.480 81 R HA 0.584 4.924 4.340 -0.000 0.000 0.306 81 R C 1.012 177.336 176.300 0.041 0.000 0.958 81 R CA 0.135 56.281 56.100 0.075 0.000 0.861 81 R CB 1.022 31.357 30.300 0.058 0.000 1.171 81 R HN 0.125 nan 8.270 nan 0.000 0.445 82 T N -1.719 112.859 114.554 0.039 0.000 2.894 82 T HA -0.019 4.331 4.350 -0.000 0.000 0.258 82 T C 0.799 175.510 174.700 0.017 0.000 1.043 82 T CA 0.610 62.724 62.100 0.025 0.000 1.141 82 T CB -0.073 68.811 68.868 0.026 0.000 0.873 82 T HN 0.414 nan 8.240 nan 0.000 0.449 83 T N 5.094 119.659 114.554 0.019 0.000 2.867 83 T HA 0.295 4.645 4.350 -0.000 0.000 0.297 83 T C -2.324 172.384 174.700 0.013 0.000 0.989 83 T CA -0.861 61.248 62.100 0.015 0.000 1.159 83 T CB 0.590 69.468 68.868 0.016 0.000 0.928 83 T HN 0.277 nan 8.240 nan 0.000 0.538 84 P HA 0.414 nan 4.420 nan 0.000 0.286 84 P C -0.213 177.093 177.300 0.010 0.000 1.261 84 P CA -0.763 62.341 63.100 0.007 0.000 0.821 84 P CB 0.761 32.463 31.700 0.004 0.000 1.013 85 I N 1.619 122.195 120.570 0.010 0.000 2.683 85 I HA 0.037 4.206 4.170 -0.000 0.000 0.286 85 I C 0.272 176.396 176.117 0.012 0.000 1.175 85 I CA 0.167 61.474 61.300 0.012 0.000 1.429 85 I CB 0.378 38.386 38.000 0.014 0.000 1.371 85 I HN 0.024 nan 8.210 nan 0.000 0.569 86 V N 7.904 127.825 119.914 0.012 0.000 2.376 86 V HA 0.365 4.484 4.120 -0.000 0.000 0.287 86 V C -0.085 176.020 176.094 0.017 0.000 1.015 86 V CA -0.559 61.749 62.300 0.014 0.000 0.834 86 V CB 1.304 33.134 31.823 0.012 0.000 1.001 86 V HN 0.440 nan 8.190 nan 0.000 0.428 87 L N 4.185 125.421 121.223 0.022 0.000 2.265 87 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 87 L C 1.568 178.457 176.870 0.031 0.000 1.033 87 L CA -0.264 54.592 54.840 0.027 0.000 0.814 87 L CB 1.650 43.730 42.059 0.035 0.000 1.203 87 L HN 0.635 nan 8.230 nan 0.000 0.423 88 T N 0.375 114.944 114.554 0.025 0.000 2.737 88 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 88 T C 0.798 175.519 174.700 0.035 0.000 1.040 88 T CA 1.377 63.493 62.100 0.026 0.000 1.142 88 T CB 0.001 68.881 68.868 0.019 0.000 0.861 88 T HN 0.550 nan 8.240 nan 0.000 0.456 89 S N -1.291 114.432 115.700 0.038 0.000 2.570 89 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 89 S C -1.149 173.483 174.600 0.053 0.000 1.149 89 S CA -0.729 57.500 58.200 0.048 0.000 0.837 89 S CB 1.266 64.486 63.200 0.032 0.000 1.124 89 S HN 0.631 nan 8.310 nan 0.000 0.465 90 C N 2.058 121.402 119.300 0.074 0.000 3.314 90 C HA 0.730 5.190 4.460 -0.000 0.000 0.344 90 C C -1.289 173.750 174.990 0.082 0.000 1.461 90 C CA -1.105 57.955 59.018 0.070 0.000 1.249 90 C CB -0.462 27.327 27.740 0.082 0.000 1.632 90 C HN 0.870 nan 8.230 nan 0.000 0.452 91 L N 1.205 122.474 121.223 0.077 0.000 2.439 91 L HA 0.711 5.050 4.340 -0.000 0.000 0.261 91 L C -0.360 176.619 176.870 0.181 0.000 1.153 91 L CA -0.413 54.491 54.840 0.106 0.000 0.808 91 L CB 1.368 43.444 42.059 0.028 0.000 1.126 91 L HN 0.634 nan 8.230 nan 0.000 0.460 92 V N 0.732 120.766 119.914 0.200 0.000 2.482 92 V HA 0.171 4.291 4.120 -0.000 0.000 0.295 92 V C -0.692 175.506 176.094 0.173 0.000 1.026 92 V CA -0.688 61.678 62.300 0.109 0.000 0.856 92 V CB 1.694 33.372 31.823 -0.242 0.000 1.001 92 V HN 0.605 nan 8.190 nan 0.000 0.424 93 D N 3.478 123.995 120.400 0.195 0.000 2.352 93 D HA 0.110 4.750 4.640 -0.000 0.000 0.245 93 D C 1.493 177.724 176.300 -0.115 0.000 1.224 93 D CA 0.270 54.266 54.000 -0.007 0.000 0.879 93 D CB 1.679 42.601 40.800 0.203 0.000 1.057 93 D HN 0.739 nan 8.370 nan 0.000 0.491 94 T N 0.971 115.382 114.554 -0.238 0.000 3.113 94 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 94 T C 1.097 175.689 174.700 -0.180 0.000 1.143 94 T CA 0.592 62.579 62.100 -0.188 0.000 1.090 94 T CB 0.056 68.801 68.868 -0.205 0.000 0.922 94 T HN 0.224 nan 8.240 nan 0.000 0.521 95 K N 0.877 121.161 120.400 -0.193 0.000 2.358 95 K HA 0.201 4.520 4.320 -0.000 0.000 0.197 95 K C 0.282 176.810 176.600 -0.119 0.000 1.025 95 K CA -0.238 55.956 56.287 -0.156 0.000 1.104 95 K CB 0.147 32.556 32.500 -0.152 0.000 0.855 95 K HN 0.186 nan 8.250 nan 0.000 0.531 96 N N 1.470 120.120 118.700 -0.083 0.000 2.714 96 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 96 N C 0.145 175.584 175.510 -0.119 0.000 1.117 96 N CA 0.786 53.802 53.050 -0.057 0.000 0.719 96 N CB -1.582 36.877 38.487 -0.048 0.000 1.081 96 N HN 0.481 nan 8.380 nan 0.000 0.557 97 N N -1.620 116.954 118.700 -0.211 0.000 2.402 97 N HA 0.079 4.819 4.740 -0.000 0.000 0.174 97 N C -0.190 174.966 175.510 -0.591 0.000 1.027 97 N CA 0.612 53.342 53.050 -0.533 0.000 0.891 97 N CB 0.197 38.170 38.487 -0.857 0.000 1.016 97 N HN 0.281 nan 8.380 nan 0.000 0.439 98 W N 0.404 121.761 121.300 0.094 0.000 2.739 98 W HA 0.694 5.354 4.660 -0.000 0.000 0.331 98 W C -1.178 175.409 176.519 0.112 0.000 1.049 98 W CA -0.973 56.442 57.345 0.117 0.000 1.234 98 W CB 1.529 31.100 29.460 0.184 0.000 1.404 98 W HN -0.261 nan 8.180 nan 0.000 0.477 99 A N 4.698 127.730 122.820 0.353 0.000 2.340 99 A HA 0.843 5.163 4.320 -0.000 0.000 0.297 99 A C -1.207 176.498 177.584 0.203 0.000 1.195 99 A CA -0.574 51.603 52.037 0.234 0.000 0.769 99 A CB 0.397 19.489 19.000 0.153 0.000 1.163 99 A HN 0.655 nan 8.150 nan 0.000 0.472 100 I N 3.907 124.571 120.570 0.158 0.000 2.478 100 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 100 I C -0.782 175.368 176.117 0.054 0.000 1.042 100 I CA -0.606 60.748 61.300 0.090 0.000 1.067 100 I CB 1.879 39.897 38.000 0.029 0.000 1.233 100 I HN 0.426 nan 8.210 nan 0.000 0.431 101 I N 5.473 126.067 120.570 0.041 0.000 2.301 101 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 101 I C 0.911 177.032 176.117 0.007 0.000 1.046 101 I CA 0.290 61.606 61.300 0.027 0.000 1.282 101 I CB 0.545 38.562 38.000 0.029 0.000 1.409 101 I HN 0.639 nan 8.210 nan 0.000 0.484 102 G N 5.964 114.763 108.800 -0.001 0.000 2.613 102 G HA2 0.395 4.354 3.960 -0.000 0.000 0.303 102 G HA3 0.395 4.354 3.960 -0.000 0.000 0.303 102 G C 0.831 175.724 174.900 -0.011 0.000 1.312 102 G CA -0.537 44.552 45.100 -0.018 0.000 1.036 102 G HN 0.553 nan 8.290 nan 0.000 0.513 103 R N -0.350 120.139 120.500 -0.018 0.000 2.189 103 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 103 R C 2.085 178.381 176.300 -0.006 0.000 1.092 103 R CA 1.420 57.514 56.100 -0.011 0.000 0.989 103 R CB -0.028 30.262 30.300 -0.016 0.000 0.876 103 R HN 0.712 nan 8.270 nan 0.000 0.457 104 D N 0.791 121.187 120.400 -0.007 0.000 2.117 104 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 104 D C 1.653 177.956 176.300 0.005 0.000 0.987 104 D CA 1.557 55.557 54.000 -0.001 0.000 0.829 104 D CB -0.352 40.448 40.800 -0.000 0.000 0.961 104 D HN 0.164 nan 8.370 nan 0.000 0.460 105 A N 0.180 123.005 122.820 0.007 0.000 1.898 105 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 105 A C 2.220 179.811 177.584 0.011 0.000 1.183 105 A CA 0.680 52.724 52.037 0.012 0.000 0.622 105 A CB -0.514 18.495 19.000 0.016 0.000 0.824 105 A HN 0.179 nan 8.150 nan 0.000 0.444 106 L N 0.108 121.337 121.223 0.009 0.000 2.083 106 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 106 L C 2.575 179.450 176.870 0.010 0.000 1.083 106 L CA 2.101 56.947 54.840 0.011 0.000 0.752 106 L CB -1.395 40.669 42.059 0.009 0.000 0.899 106 L HN 0.650 nan 8.230 nan 0.000 0.433 107 Q N -0.544 119.260 119.800 0.007 0.000 2.096 107 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 107 Q C 2.061 178.066 176.000 0.008 0.000 0.982 107 Q CA 1.811 57.618 55.803 0.006 0.000 0.850 107 Q CB 0.050 28.791 28.738 0.004 0.000 0.901 107 Q HN 0.579 nan 8.270 nan 0.000 0.422 108 Q N -0.926 118.879 119.800 0.009 0.000 2.230 108 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 108 Q C 2.166 178.174 176.000 0.012 0.000 0.963 108 Q CA 1.136 56.945 55.803 0.010 0.000 0.866 108 Q CB 0.122 28.866 28.738 0.011 0.000 0.931 108 Q HN 0.473 nan 8.270 nan 0.000 0.452 109 C N 0.512 119.820 119.300 0.014 0.000 2.456 109 C HA -0.033 4.427 4.460 -0.000 0.000 0.279 109 C C 0.801 175.800 174.990 0.014 0.000 1.427 109 C CA 0.067 59.095 59.018 0.016 0.000 1.778 109 C CB -0.785 26.967 27.740 0.019 0.000 1.842 109 C HN 0.576 nan 8.230 nan 0.000 0.531 110 Q N -0.909 118.898 119.800 0.011 0.000 2.481 110 Q HA -0.169 4.171 4.340 -0.000 0.000 0.272 110 Q C 0.565 176.572 176.000 0.011 0.000 1.157 110 Q CA 0.285 56.094 55.803 0.009 0.000 0.935 110 Q CB -1.705 27.037 28.738 0.007 0.000 1.338 110 Q HN 0.832 nan 8.270 nan 0.000 0.494 111 G N 0.241 109.050 108.800 0.014 0.000 2.491 111 G HA2 0.442 4.402 3.960 -0.000 0.000 0.242 111 G HA3 0.442 4.402 3.960 -0.000 0.000 0.242 111 G C 0.213 175.125 174.900 0.020 0.000 1.266 111 G CA 0.228 45.339 45.100 0.018 0.000 0.844 111 G HN 0.450 nan 8.290 nan 0.000 0.571 112 V N 0.188 120.119 119.914 0.028 0.000 3.130 112 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 112 V C -0.248 175.879 176.094 0.055 0.000 1.158 112 V CA -1.388 60.934 62.300 0.038 0.000 1.029 112 V CB 1.719 33.567 31.823 0.041 0.000 1.057 112 V HN 0.617 nan 8.190 nan 0.000 0.436 113 L N 2.126 123.386 121.223 0.063 0.000 2.325 113 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 113 L C -1.231 175.728 176.870 0.148 0.000 1.054 113 L CA -0.627 54.260 54.840 0.078 0.000 0.804 113 L CB 1.634 43.717 42.059 0.039 0.000 1.200 113 L HN 0.854 nan 8.230 nan 0.000 0.436 114 Y N 4.170 124.470 120.300 0.000 0.000 2.326 114 Y HA 0.494 5.044 4.550 -0.000 0.000 0.329 114 Y C -1.236 174.664 175.900 -0.000 0.000 0.973 114 Y CA -1.049 57.051 58.100 0.000 0.000 1.162 114 Y CB 1.063 39.523 38.460 0.001 0.000 1.147 114 Y HN 0.287 nan 8.280 nan 0.000 0.456 115 L N 8.977 129.899 121.223 -0.503 0.000 2.277 115 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 115 L C -1.916 174.490 176.870 -0.773 0.000 1.028 115 L CA -1.852 52.680 54.840 -0.514 0.000 0.835 115 L CB 0.724 42.645 42.059 -0.230 0.000 1.215 115 L HN 0.569 nan 8.230 nan 0.000 0.425 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.774 63.100 -0.543 0.000 0.800 116 P CB 0.000 31.554 31.700 -0.244 0.000 0.726