REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lin_1_L 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 0.000 177.183 177.300 -0.196 0.000 1.155 1 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 1 P CB 0.000 31.556 31.700 -0.240 0.000 0.726 2 V N 1.285 121.132 119.914 -0.111 0.000 2.432 2 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 2 V C 0.418 176.487 176.094 -0.041 0.000 1.043 2 V CA -0.292 61.971 62.300 -0.061 0.000 0.925 2 V CB 0.907 32.710 31.823 -0.032 0.000 0.985 2 V HN 0.341 nan 8.190 nan 0.000 0.466 3 I N 7.537 128.092 120.570 -0.025 0.000 2.355 3 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 3 I C -2.047 174.070 176.117 -0.000 0.000 0.999 3 I CA -1.578 59.715 61.300 -0.012 0.000 1.163 3 I CB 1.638 39.634 38.000 -0.007 0.000 1.316 3 I HN 0.505 nan 8.210 nan 0.000 0.454 4 P HA 0.439 nan 4.420 nan 0.000 0.276 4 P C -1.045 176.253 177.300 -0.003 0.000 1.244 4 P CA -0.504 62.596 63.100 0.001 0.000 0.801 4 P CB 0.737 32.437 31.700 -0.001 0.000 1.006 5 L N 1.808 123.027 121.223 -0.006 0.000 2.307 5 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 5 L C -0.111 176.751 176.870 -0.013 0.000 1.023 5 L CA -0.338 54.496 54.840 -0.010 0.000 0.810 5 L CB 1.386 43.437 42.059 -0.013 0.000 1.231 5 L HN 0.364 nan 8.230 nan 0.000 0.423 6 D N 3.793 124.185 120.400 -0.013 0.000 2.966 6 D HA 0.264 4.904 4.640 -0.000 0.000 0.222 6 D C -2.096 174.194 176.300 -0.016 0.000 1.292 6 D CA -1.407 52.585 54.000 -0.014 0.000 0.907 6 D CB 2.695 43.488 40.800 -0.011 0.000 1.621 6 D HN 0.111 nan 8.370 nan 0.000 0.557 7 P HA -0.005 nan 4.420 nan 0.000 0.218 7 P C 0.948 178.237 177.300 -0.019 0.000 1.149 7 P CA 0.654 63.743 63.100 -0.018 0.000 0.817 7 P CB 0.194 31.885 31.700 -0.016 0.000 0.785 8 A N -0.697 122.114 122.820 -0.016 0.000 2.206 8 A HA 0.042 4.362 4.320 -0.000 0.000 0.211 8 A C 1.155 178.728 177.584 -0.017 0.000 1.158 8 A CA 0.388 52.416 52.037 -0.015 0.000 0.761 8 A CB -0.509 18.484 19.000 -0.011 0.000 0.801 8 A HN 0.126 nan 8.150 nan 0.000 0.473 9 R N -0.393 120.096 120.500 -0.018 0.000 2.514 9 R HA 0.391 4.731 4.340 -0.000 0.000 0.296 9 R C -1.006 175.281 176.300 -0.022 0.000 1.012 9 R CA -0.532 55.557 56.100 -0.018 0.000 0.897 9 R CB 1.543 31.836 30.300 -0.012 0.000 1.184 9 R HN 0.269 nan 8.270 nan 0.000 0.440 10 R N 3.096 123.579 120.500 -0.030 0.000 2.491 10 R HA 0.177 4.517 4.340 -0.000 0.000 0.283 10 R C -1.995 174.292 176.300 -0.022 0.000 1.072 10 R CA -1.251 54.828 56.100 -0.036 0.000 1.048 10 R CB 0.449 30.715 30.300 -0.057 0.000 0.983 10 R HN 0.310 nan 8.270 nan 0.000 0.450 11 P HA 0.072 nan 4.420 nan 0.000 0.287 11 P C -0.896 176.406 177.300 0.003 0.000 1.307 11 P CA -0.211 62.887 63.100 -0.003 0.000 0.777 11 P CB 1.044 32.744 31.700 -0.000 0.000 0.883 12 V N 2.042 121.963 119.914 0.012 0.000 3.102 12 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 12 V C -0.645 175.473 176.094 0.040 0.000 1.135 12 V CA -1.189 61.123 62.300 0.019 0.000 1.022 12 V CB 2.704 34.532 31.823 0.008 0.000 1.056 12 V HN 0.492 nan 8.190 nan 0.000 0.436 13 I N 0.904 121.502 120.570 0.048 0.000 2.752 13 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 13 I C -0.613 175.531 176.117 0.046 0.000 1.219 13 I CA -0.723 60.619 61.300 0.069 0.000 1.030 13 I CB 2.246 40.312 38.000 0.109 0.000 1.259 13 I HN 0.754 nan 8.210 nan 0.000 0.423 14 K N 5.450 125.874 120.400 0.041 0.000 2.270 14 K HA 0.666 4.986 4.320 -0.000 0.000 0.276 14 K C -0.688 175.913 176.600 0.000 0.000 1.023 14 K CA -0.367 55.932 56.287 0.020 0.000 0.955 14 K CB 1.614 34.125 32.500 0.018 0.000 0.975 14 K HN 0.617 nan 8.250 nan 0.000 0.471 15 A N 2.298 125.112 122.820 -0.011 0.000 2.486 15 A HA 0.238 4.558 4.320 -0.000 0.000 0.300 15 A C -1.145 176.419 177.584 -0.033 0.000 1.048 15 A CA -0.696 51.319 52.037 -0.036 0.000 0.696 15 A CB 1.584 20.569 19.000 -0.025 0.000 1.278 15 A HN 0.700 nan 8.150 nan 0.000 0.405 16 Q N 1.614 121.386 119.800 -0.047 0.000 2.296 16 Q HA 0.546 4.886 4.340 -0.000 0.000 0.257 16 Q C -1.387 174.586 176.000 -0.045 0.000 0.942 16 Q CA -0.307 55.472 55.803 -0.040 0.000 0.939 16 Q CB 1.026 29.742 28.738 -0.036 0.000 1.198 16 Q HN 0.554 nan 8.270 nan 0.000 0.429 17 V N 4.249 124.132 119.914 -0.052 0.000 2.370 17 V HA 0.181 4.301 4.120 -0.000 0.000 0.283 17 V C -0.451 175.587 176.094 -0.092 0.000 1.023 17 V CA -0.663 61.600 62.300 -0.062 0.000 0.857 17 V CB 1.572 33.360 31.823 -0.059 0.000 0.985 17 V HN 0.726 nan 8.190 nan 0.000 0.443 18 D N 3.218 123.571 120.400 -0.079 0.000 2.427 18 D HA 0.222 4.862 4.640 -0.000 0.000 0.226 18 D C 1.250 177.487 176.300 -0.105 0.000 1.076 18 D CA -0.130 53.813 54.000 -0.094 0.000 0.849 18 D CB 1.902 42.669 40.800 -0.054 0.000 1.052 18 D HN 0.657 nan 8.370 nan 0.000 0.515 19 T N 0.707 115.144 114.554 -0.196 0.000 3.113 19 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 19 T C 0.846 175.500 174.700 -0.076 0.000 1.143 19 T CA 0.511 62.486 62.100 -0.208 0.000 1.090 19 T CB -0.294 68.175 68.868 -0.666 0.000 0.922 19 T HN 0.634 nan 8.240 nan 0.000 0.521 20 Q N -0.061 119.696 119.800 -0.072 0.000 2.460 20 Q HA -0.191 4.149 4.340 -0.000 0.000 0.248 20 Q C 0.854 176.849 176.000 -0.008 0.000 0.847 20 Q CA 1.321 57.111 55.803 -0.022 0.000 1.214 20 Q CB -2.877 25.867 28.738 0.010 0.000 1.523 20 Q HN 0.871 nan 8.270 nan 0.000 0.602 21 T N -3.685 110.842 114.554 -0.044 0.000 3.040 21 T HA 0.423 4.773 4.350 -0.000 0.000 0.266 21 T C 0.316 174.994 174.700 -0.037 0.000 1.005 21 T CA 0.566 62.662 62.100 -0.006 0.000 0.906 21 T CB 0.774 69.686 68.868 0.073 0.000 1.082 21 T HN 0.554 nan 8.240 nan 0.000 0.531 22 S N 0.506 116.160 115.700 -0.077 0.000 2.660 22 S HA 0.369 4.839 4.470 -0.000 0.000 0.264 22 S C -0.771 173.779 174.600 -0.082 0.000 1.131 22 S CA -0.989 57.172 58.200 -0.064 0.000 0.846 22 S CB 0.122 63.240 63.200 -0.136 0.000 1.151 22 S HN 0.765 nan 8.310 nan 0.000 0.486 23 H N -0.275 118.762 119.070 -0.056 0.000 2.671 23 H HA 0.675 5.231 4.556 -0.000 0.000 0.372 23 H C -2.980 172.309 175.328 -0.065 0.000 1.227 23 H CA -1.237 54.781 56.048 -0.051 0.000 1.426 23 H CB -0.880 28.860 29.762 -0.037 0.000 1.480 23 H HN 0.389 nan 8.280 nan 0.000 0.611 24 P HA 0.106 nan 4.420 nan 0.000 0.266 24 P C -0.905 176.366 177.300 -0.048 0.000 1.195 24 P CA 0.108 63.183 63.100 -0.042 0.000 0.768 24 P CB 0.532 32.239 31.700 0.012 0.000 0.838 25 K N 1.164 121.501 120.400 -0.105 0.000 2.422 25 K HA 0.445 4.765 4.320 -0.000 0.000 0.251 25 K C -0.584 175.988 176.600 -0.046 0.000 0.933 25 K CA -0.675 55.560 56.287 -0.086 0.000 0.798 25 K CB 1.706 34.106 32.500 -0.166 0.000 1.238 25 K HN 0.228 nan 8.250 nan 0.000 0.428 26 T N 3.383 117.927 114.554 -0.017 0.000 2.794 26 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 26 T C 0.116 174.812 174.700 -0.006 0.000 0.949 26 T CA -0.381 61.714 62.100 -0.008 0.000 1.101 26 T CB -0.204 68.666 68.868 0.004 0.000 0.905 26 T HN 0.476 nan 8.240 nan 0.000 0.516 27 I N 0.005 120.574 120.570 -0.003 0.000 2.892 27 I HA 0.697 4.867 4.170 -0.000 0.000 0.306 27 I C -0.509 175.619 176.117 0.018 0.000 1.078 27 I CA -1.265 60.041 61.300 0.011 0.000 1.032 27 I CB 2.437 40.447 38.000 0.017 0.000 1.229 27 I HN 0.403 nan 8.210 nan 0.000 0.435 28 E N 3.091 123.307 120.200 0.027 0.000 2.081 28 E HA 0.671 5.021 4.350 -0.000 0.000 0.276 28 E C -1.096 175.523 176.600 0.033 0.000 0.950 28 E CA -0.717 55.699 56.400 0.026 0.000 0.776 28 E CB 1.413 31.126 29.700 0.022 0.000 1.094 28 E HN 0.836 nan 8.360 nan 0.000 0.402 29 A N 4.466 127.305 122.820 0.033 0.000 2.330 29 A HA 0.427 4.747 4.320 -0.000 0.000 0.327 29 A C -0.957 176.643 177.584 0.026 0.000 1.155 29 A CA -0.808 51.252 52.037 0.039 0.000 0.803 29 A CB 0.994 20.021 19.000 0.046 0.000 1.208 29 A HN 0.668 nan 8.150 nan 0.000 0.477 30 L N 2.815 124.046 121.223 0.014 0.000 2.410 30 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 30 L C -0.502 176.378 176.870 0.015 0.000 1.144 30 L CA 0.227 55.065 54.840 -0.005 0.000 0.863 30 L CB -0.024 42.010 42.059 -0.042 0.000 1.140 30 L HN 0.554 nan 8.230 nan 0.000 0.463 31 L N 5.581 126.814 121.223 0.017 0.000 2.325 31 L HA 0.292 4.631 4.340 -0.000 0.000 0.284 31 L C -0.287 176.592 176.870 0.015 0.000 1.089 31 L CA 0.040 54.896 54.840 0.026 0.000 0.836 31 L CB 0.253 42.333 42.059 0.035 0.000 1.184 31 L HN 0.599 nan 8.230 nan 0.000 0.444 32 D N 1.776 122.187 120.400 0.018 0.000 2.420 32 D HA 0.095 4.735 4.640 -0.000 0.000 0.255 32 D C 1.148 177.456 176.300 0.013 0.000 1.185 32 D CA -0.392 53.614 54.000 0.010 0.000 0.904 32 D CB 1.388 42.194 40.800 0.011 0.000 1.102 32 D HN 0.553 nan 8.370 nan 0.000 0.534 33 T N -0.299 114.262 114.554 0.010 0.000 3.051 33 T HA 0.037 4.387 4.350 -0.000 0.000 0.269 33 T C 1.572 176.276 174.700 0.006 0.000 1.127 33 T CA 0.639 62.745 62.100 0.011 0.000 1.107 33 T CB 0.084 68.958 68.868 0.010 0.000 0.898 33 T HN 0.293 nan 8.240 nan 0.000 0.517 34 G N 0.409 109.211 108.800 0.003 0.000 3.141 34 G HA2 0.532 4.492 3.960 -0.000 0.000 0.218 34 G HA3 0.532 4.492 3.960 -0.000 0.000 0.218 34 G C 0.362 175.262 174.900 -0.001 0.000 1.170 34 G CA -0.053 45.047 45.100 0.001 0.000 0.769 34 G HN 0.777 nan 8.290 nan 0.000 0.546 35 A N 0.424 123.245 122.820 0.002 0.000 2.260 35 A HA 0.519 4.839 4.320 -0.000 0.000 0.314 35 A C 0.701 178.281 177.584 -0.007 0.000 1.257 35 A CA -0.477 51.557 52.037 -0.004 0.000 0.871 35 A CB 0.780 19.786 19.000 0.010 0.000 1.166 35 A HN 0.052 nan 8.150 nan 0.000 0.522 36 D N 1.722 122.110 120.400 -0.020 0.000 2.178 36 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 36 D C 0.489 176.781 176.300 -0.013 0.000 0.980 36 D CA 1.712 55.702 54.000 -0.017 0.000 0.842 36 D CB 0.052 40.836 40.800 -0.027 0.000 0.948 36 D HN 0.628 nan 8.370 nan 0.000 0.472 37 M N -0.876 118.712 119.600 -0.020 0.000 2.572 37 M HA 0.223 4.703 4.480 -0.000 0.000 0.299 37 M C -0.298 176.005 176.300 0.006 0.000 1.205 37 M CA -0.512 54.783 55.300 -0.009 0.000 0.876 37 M CB 2.763 35.349 32.600 -0.025 0.000 1.728 37 M HN -0.388 nan 8.290 nan 0.000 0.458 38 T N 1.549 116.120 114.554 0.028 0.000 2.913 38 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 38 T C -0.592 174.156 174.700 0.080 0.000 1.029 38 T CA -0.313 61.819 62.100 0.054 0.000 1.104 38 T CB 0.640 69.541 68.868 0.055 0.000 0.964 38 T HN 0.370 nan 8.240 nan 0.000 0.532 39 V N 4.814 124.802 119.914 0.124 0.000 2.487 39 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 39 V C 0.018 176.234 176.094 0.203 0.000 1.028 39 V CA -0.880 61.539 62.300 0.197 0.000 0.860 39 V CB 1.264 33.265 31.823 0.297 0.000 0.991 39 V HN 0.793 nan 8.190 nan 0.000 0.427 40 I N 2.714 123.409 120.570 0.208 0.000 2.740 40 I HA 0.780 4.950 4.170 -0.000 0.000 0.303 40 I C -2.753 173.487 176.117 0.206 0.000 1.044 40 I CA -2.833 58.580 61.300 0.188 0.000 1.064 40 I CB 2.790 40.892 38.000 0.168 0.000 1.249 40 I HN 0.342 nan 8.210 nan 0.000 0.433 41 P HA 0.160 nan 4.420 nan 0.000 0.275 41 P C 0.633 178.046 177.300 0.190 0.000 1.227 41 P CA -0.160 63.021 63.100 0.135 0.000 0.781 41 P CB 1.588 33.349 31.700 0.101 0.000 0.906 42 I N 3.699 124.346 120.570 0.128 0.000 2.315 42 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 42 I C 2.144 178.390 176.117 0.214 0.000 1.125 42 I CA 1.682 63.086 61.300 0.175 0.000 1.392 42 I CB -0.919 37.081 38.000 -0.000 0.000 1.065 42 I HN 0.459 nan 8.210 nan 0.000 0.424 43 A N 0.022 122.905 122.820 0.104 0.000 2.084 43 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 43 A C 2.251 179.857 177.584 0.037 0.000 1.161 43 A CA 1.837 53.910 52.037 0.061 0.000 0.653 43 A CB -1.056 17.961 19.000 0.029 0.000 0.802 43 A HN 0.556 nan 8.150 nan 0.000 0.457 44 L N -2.155 119.081 121.223 0.021 0.000 2.201 44 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 44 L C 0.204 176.895 176.870 -0.297 0.000 1.105 44 L CA 0.283 55.002 54.840 -0.203 0.000 0.775 44 L CB -0.264 41.563 42.059 -0.386 0.000 0.913 44 L HN 0.327 nan 8.230 nan 0.000 0.440 45 F N -0.431 119.497 119.950 -0.037 0.000 2.422 45 F HA 0.223 4.750 4.527 -0.000 0.000 0.333 45 F C 1.060 176.844 175.800 -0.028 0.000 1.095 45 F CA -1.187 56.794 58.000 -0.031 0.000 1.038 45 F CB 0.993 39.980 39.000 -0.023 0.000 1.156 45 F HN -0.171 nan 8.300 nan 0.000 0.483 46 S N 0.155 115.945 115.700 0.150 0.000 2.558 46 S HA -0.018 4.452 4.470 -0.000 0.000 0.291 46 S C 0.824 175.482 174.600 0.096 0.000 1.306 46 S CA -0.400 57.855 58.200 0.092 0.000 1.056 46 S CB 0.471 63.711 63.200 0.067 0.000 0.836 46 S HN 0.702 nan 8.310 nan 0.000 0.504 47 S N 1.603 117.336 115.700 0.055 0.000 2.872 47 S HA -0.057 4.413 4.470 -0.000 0.000 0.240 47 S C 0.340 174.951 174.600 0.018 0.000 0.983 47 S CA 0.504 58.721 58.200 0.029 0.000 1.012 47 S CB -0.945 62.264 63.200 0.014 0.000 0.797 47 S HN 0.818 nan 8.310 nan 0.000 0.540 48 N N 0.287 119.006 118.700 0.032 0.000 2.210 48 N HA 0.083 4.823 4.740 -0.000 0.000 0.203 48 N C -0.099 175.419 175.510 0.014 0.000 1.175 48 N CA 0.133 53.195 53.050 0.020 0.000 0.894 48 N CB 0.357 38.859 38.487 0.025 0.000 1.041 48 N HN 0.272 nan 8.380 nan 0.000 0.506 49 T N 1.593 116.161 114.554 0.023 0.000 2.855 49 T HA 0.231 4.581 4.350 -0.000 0.000 0.314 49 T C -2.406 172.268 174.700 -0.043 0.000 1.077 49 T CA -0.725 61.382 62.100 0.012 0.000 1.095 49 T CB 0.446 69.339 68.868 0.043 0.000 0.987 49 T HN -0.006 nan 8.240 nan 0.000 0.546 50 P HA 0.507 nan 4.420 nan 0.000 0.297 50 P C -1.174 176.070 177.300 -0.092 0.000 1.342 50 P CA -0.460 62.609 63.100 -0.052 0.000 0.801 50 P CB 0.368 32.053 31.700 -0.025 0.000 0.920 51 L N 3.470 124.623 121.223 -0.117 0.000 2.349 51 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 51 L C 0.338 177.159 176.870 -0.082 0.000 0.996 51 L CA -1.076 53.681 54.840 -0.139 0.000 0.825 51 L CB 1.760 43.678 42.059 -0.234 0.000 1.243 51 L HN 0.170 nan 8.230 nan 0.000 0.412 52 K N 2.884 123.250 120.400 -0.057 0.000 2.451 52 K HA 0.100 4.420 4.320 -0.000 0.000 0.280 52 K C -0.100 176.486 176.600 -0.024 0.000 1.020 52 K CA -0.253 56.015 56.287 -0.032 0.000 1.008 52 K CB 0.155 32.644 32.500 -0.019 0.000 0.917 52 K HN 0.421 nan 8.250 nan 0.000 0.478 53 N N 1.512 120.203 118.700 -0.015 0.000 2.415 53 N HA 0.077 4.817 4.740 -0.000 0.000 0.248 53 N C 0.030 175.549 175.510 0.014 0.000 1.271 53 N CA 0.215 53.265 53.050 0.000 0.000 0.913 53 N CB 1.081 39.568 38.487 -0.001 0.000 1.129 53 N HN 0.572 nan 8.380 nan 0.000 0.444 54 T N -1.678 112.898 114.554 0.036 0.000 2.802 54 T HA 0.401 4.751 4.350 -0.000 0.000 0.311 54 T C -1.564 173.169 174.700 0.055 0.000 1.405 54 T CA -0.763 61.359 62.100 0.038 0.000 1.016 54 T CB 0.884 69.773 68.868 0.036 0.000 1.352 54 T HN 0.509 nan 8.240 nan 0.000 0.498 55 S N 1.951 117.669 115.700 0.030 0.000 2.552 55 S HA 0.767 5.237 4.470 -0.000 0.000 0.314 55 S C -1.037 173.560 174.600 -0.006 0.000 1.099 55 S CA -0.444 57.772 58.200 0.026 0.000 1.070 55 S CB 0.806 64.013 63.200 0.011 0.000 0.998 55 S HN 0.704 nan 8.310 nan 0.000 0.474 56 V N 3.951 123.855 119.914 -0.017 0.000 2.769 56 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 56 V C -0.484 175.567 176.094 -0.071 0.000 1.061 56 V CA -1.044 61.194 62.300 -0.104 0.000 0.931 56 V CB 1.612 33.240 31.823 -0.325 0.000 1.010 56 V HN 0.903 nan 8.190 nan 0.000 0.433 57 L N 3.080 124.259 121.223 -0.074 0.000 2.276 57 L HA 0.869 5.209 4.340 -0.000 0.000 0.286 57 L C 0.431 177.275 176.870 -0.045 0.000 1.061 57 L CA 0.830 55.643 54.840 -0.044 0.000 0.807 57 L CB 0.703 42.743 42.059 -0.031 0.000 1.177 57 L HN 0.905 nan 8.230 nan 0.000 0.429 58 G N 2.346 111.142 108.800 -0.006 0.000 3.105 58 G HA2 0.561 4.521 3.960 -0.000 0.000 0.277 58 G HA3 0.561 4.521 3.960 -0.000 0.000 0.277 58 G C 0.216 175.142 174.900 0.043 0.000 1.375 58 G CA -0.153 44.965 45.100 0.031 0.000 0.962 58 G HN 0.808 nan 8.290 nan 0.000 0.541 59 A N -0.872 121.990 122.820 0.070 0.000 1.969 59 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 59 A C 2.374 179.991 177.584 0.055 0.000 1.169 59 A CA 2.278 54.350 52.037 0.058 0.000 0.635 59 A CB -0.794 18.246 19.000 0.067 0.000 0.810 59 A HN 1.294 nan 8.150 nan 0.000 0.445 60 G N -1.601 107.242 108.800 0.072 0.000 2.679 60 G HA2 0.407 4.367 3.960 -0.000 0.000 0.212 60 G HA3 0.407 4.367 3.960 -0.000 0.000 0.212 60 G C 0.941 175.850 174.900 0.014 0.000 1.137 60 G CA 0.749 45.878 45.100 0.048 0.000 0.787 60 G HN 1.636 nan 8.290 nan 0.000 0.534 61 G N -1.045 107.763 108.800 0.013 0.000 2.384 61 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.204 61 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.204 61 G C -0.820 174.073 174.900 -0.012 0.000 1.237 61 G CA -0.710 44.388 45.100 -0.003 0.000 1.060 61 G HN 0.252 nan 8.290 nan 0.000 0.514 62 Q N 0.595 120.384 119.800 -0.018 0.000 2.304 62 Q HA 0.534 4.874 4.340 -0.000 0.000 0.260 62 Q C 0.272 176.249 176.000 -0.038 0.000 0.965 62 Q CA 0.544 56.335 55.803 -0.020 0.000 0.898 62 Q CB 1.175 29.904 28.738 -0.016 0.000 1.196 62 Q HN 0.785 nan 8.270 nan 0.000 0.402 63 T N 1.989 116.530 114.554 -0.022 0.000 2.856 63 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 63 T C 0.136 174.856 174.700 0.033 0.000 1.008 63 T CA -0.345 61.730 62.100 -0.042 0.000 0.997 63 T CB 0.921 69.728 68.868 -0.101 0.000 0.992 63 T HN 0.485 nan 8.240 nan 0.000 0.454 64 Q N 1.953 121.768 119.800 0.025 0.000 2.189 64 Q HA 0.258 4.598 4.340 -0.000 0.000 0.223 64 Q C 0.688 176.724 176.000 0.060 0.000 0.828 64 Q CA -0.100 55.732 55.803 0.048 0.000 0.967 64 Q CB 0.767 29.520 28.738 0.024 0.000 1.139 64 Q HN 0.636 nan 8.270 nan 0.000 0.497 65 D N -0.864 119.582 120.400 0.077 0.000 2.369 65 D HA -0.005 4.635 4.640 -0.000 0.000 0.231 65 D C 1.247 177.616 176.300 0.115 0.000 0.967 65 D CA 1.034 55.098 54.000 0.106 0.000 0.905 65 D CB 0.330 41.237 40.800 0.178 0.000 1.044 65 D HN 0.367 nan 8.370 nan 0.000 0.487 66 H N -1.861 117.138 119.070 -0.119 0.000 2.470 66 H HA 0.077 4.633 4.556 -0.000 0.000 0.289 66 H C 0.046 175.034 175.328 -0.567 0.000 1.033 66 H CA 0.237 56.050 56.048 -0.392 0.000 1.331 66 H CB 0.579 30.011 29.762 -0.550 0.000 1.414 66 H HN 0.068 nan 8.280 nan 0.000 0.545 67 F N 0.926 120.905 119.950 0.048 0.000 2.495 67 F HA 0.343 4.870 4.527 -0.000 0.000 0.327 67 F C 0.186 175.970 175.800 -0.026 0.000 1.103 67 F CA -1.055 56.944 58.000 -0.002 0.000 0.949 67 F CB 1.584 40.589 39.000 0.008 0.000 1.142 67 F HN -0.250 nan 8.300 nan 0.000 0.457 68 K N 1.779 122.246 120.400 0.112 0.000 2.280 68 K HA 0.683 5.003 4.320 -0.000 0.000 0.234 68 K C -1.499 175.124 176.600 0.037 0.000 1.028 68 K CA -1.043 55.261 56.287 0.029 0.000 0.882 68 K CB 2.137 34.593 32.500 -0.074 0.000 1.194 68 K HN 0.396 nan 8.250 nan 0.000 0.458 69 L N 0.754 121.972 121.223 -0.008 0.000 2.346 69 L HA 0.349 4.689 4.340 -0.000 0.000 0.274 69 L C 0.035 176.881 176.870 -0.040 0.000 1.007 69 L CA -0.171 54.669 54.840 -0.000 0.000 0.818 69 L CB 1.616 43.679 42.059 0.006 0.000 1.284 69 L HN 0.818 nan 8.230 nan 0.000 0.424 70 T N -0.095 114.451 114.554 -0.012 0.000 2.856 70 T HA 0.176 4.526 4.350 -0.000 0.000 0.306 70 T C 0.949 175.654 174.700 0.008 0.000 1.062 70 T CA -0.072 62.025 62.100 -0.004 0.000 1.083 70 T CB 0.521 69.457 68.868 0.114 0.000 0.984 70 T HN 0.577 nan 8.240 nan 0.000 0.542 71 S N 0.684 116.394 115.700 0.017 0.000 2.470 71 S HA 0.243 4.713 4.470 -0.000 0.000 0.222 71 S C 0.399 175.024 174.600 0.040 0.000 1.024 71 S CA -0.167 58.046 58.200 0.021 0.000 0.931 71 S CB -0.116 63.093 63.200 0.014 0.000 0.791 71 S HN 0.487 nan 8.310 nan 0.000 0.513 72 L N 1.757 123.020 121.223 0.067 0.000 2.342 72 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 72 L C -2.690 174.220 176.870 0.068 0.000 1.008 72 L CA -2.462 52.415 54.840 0.063 0.000 0.818 72 L CB 0.664 42.767 42.059 0.074 0.000 1.296 72 L HN -0.149 nan 8.230 nan 0.000 0.427 73 P HA -0.010 nan 4.420 nan 0.000 0.267 73 P C -0.647 176.682 177.300 0.049 0.000 1.195 73 P CA 0.098 63.224 63.100 0.044 0.000 0.773 73 P CB 0.541 32.258 31.700 0.028 0.000 0.837 74 V N 3.956 123.898 119.914 0.047 0.000 2.513 74 V HA 0.356 4.476 4.120 -0.000 0.000 0.299 74 V C 0.154 176.257 176.094 0.014 0.000 1.035 74 V CA -0.578 61.744 62.300 0.036 0.000 0.889 74 V CB 1.425 33.283 31.823 0.058 0.000 0.988 74 V HN 0.301 nan 8.190 nan 0.000 0.440 75 L N 5.691 126.911 121.223 -0.004 0.000 2.317 75 L HA 0.662 5.002 4.340 -0.000 0.000 0.281 75 L C -0.797 176.060 176.870 -0.022 0.000 1.024 75 L CA -0.478 54.355 54.840 -0.012 0.000 0.810 75 L CB 1.773 43.823 42.059 -0.015 0.000 1.240 75 L HN 0.465 nan 8.230 nan 0.000 0.427 76 I N 2.891 123.446 120.570 -0.025 0.000 2.466 76 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 76 I C -0.356 175.726 176.117 -0.059 0.000 1.026 76 I CA -0.466 60.812 61.300 -0.037 0.000 1.078 76 I CB 2.423 40.409 38.000 -0.024 0.000 1.249 76 I HN 0.537 nan 8.210 nan 0.000 0.429 77 R N 6.010 126.465 120.500 -0.074 0.000 2.343 77 R HA 0.661 5.001 4.340 -0.000 0.000 0.320 77 R C -1.141 175.063 176.300 -0.160 0.000 0.956 77 R CA -0.505 55.530 56.100 -0.108 0.000 0.836 77 R CB 1.234 31.485 30.300 -0.082 0.000 1.151 77 R HN 0.547 nan 8.270 nan 0.000 0.450 78 L N 5.670 126.727 121.223 -0.278 0.000 2.379 78 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 78 L C -1.319 175.270 176.870 -0.468 0.000 1.084 78 L CA -2.195 52.374 54.840 -0.451 0.000 0.802 78 L CB 1.341 42.894 42.059 -0.844 0.000 1.175 78 L HN 0.500 nan 8.230 nan 0.000 0.448 79 P HA -0.179 nan 4.420 nan 0.000 0.219 79 P C 0.739 177.988 177.300 -0.086 0.000 1.146 79 P CA 1.451 64.473 63.100 -0.131 0.000 0.808 79 P CB -0.008 31.703 31.700 0.019 0.000 0.779 80 F N -2.796 117.156 119.950 0.004 0.000 2.653 80 F HA 0.467 4.994 4.527 -0.000 0.000 0.304 80 F C 0.545 176.346 175.800 0.002 0.000 1.092 80 F CA -0.875 57.127 58.000 0.003 0.000 1.279 80 F CB 0.069 39.071 39.000 0.002 0.000 1.044 80 F HN -0.356 nan 8.300 nan 0.000 0.564 81 R N 0.004 120.391 120.500 -0.188 0.000 2.725 81 R HA 0.340 4.680 4.340 -0.000 0.000 0.277 81 R C 0.677 176.926 176.300 -0.086 0.000 0.987 81 R CA 0.108 56.160 56.100 -0.079 0.000 0.901 81 R CB 2.025 32.251 30.300 -0.122 0.000 1.207 81 R HN 0.190 nan 8.270 nan 0.000 0.463 82 T N -2.462 112.072 114.554 -0.033 0.000 2.939 82 T HA -0.029 4.321 4.350 -0.000 0.000 0.254 82 T C 0.844 175.523 174.700 -0.035 0.000 1.041 82 T CA 0.481 62.563 62.100 -0.031 0.000 1.142 82 T CB -0.124 68.738 68.868 -0.010 0.000 0.874 82 T HN 0.547 nan 8.240 nan 0.000 0.452 83 T N 4.890 119.428 114.554 -0.027 0.000 2.817 83 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 83 T C -2.317 172.360 174.700 -0.038 0.000 0.958 83 T CA -1.214 60.872 62.100 -0.023 0.000 1.157 83 T CB 0.414 69.276 68.868 -0.009 0.000 0.898 83 T HN 0.298 nan 8.240 nan 0.000 0.536 84 P HA 0.187 nan 4.420 nan 0.000 0.268 84 P C -0.105 177.178 177.300 -0.028 0.000 1.208 84 P CA -0.418 62.659 63.100 -0.039 0.000 0.777 84 P CB 0.629 32.312 31.700 -0.028 0.000 0.875 85 I N 1.008 121.560 120.570 -0.029 0.000 2.575 85 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 85 I C 0.240 176.353 176.117 -0.006 0.000 1.085 85 I CA -0.343 60.950 61.300 -0.012 0.000 1.403 85 I CB 0.837 38.831 38.000 -0.010 0.000 1.409 85 I HN 0.022 nan 8.210 nan 0.000 0.557 86 V N 7.392 127.307 119.914 0.002 0.000 2.407 86 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 86 V C -0.135 175.967 176.094 0.013 0.000 1.018 86 V CA -0.583 61.721 62.300 0.007 0.000 0.842 86 V CB 1.384 33.210 31.823 0.006 0.000 0.996 86 V HN 0.437 nan 8.190 nan 0.000 0.426 87 L N 3.919 125.153 121.223 0.019 0.000 2.275 87 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 87 L C 1.562 178.449 176.870 0.027 0.000 1.046 87 L CA -0.211 54.644 54.840 0.024 0.000 0.805 87 L CB 1.617 43.695 42.059 0.031 0.000 1.193 87 L HN 0.617 nan 8.230 nan 0.000 0.426 88 T N 0.512 115.080 114.554 0.024 0.000 2.788 88 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 88 T C 0.721 175.439 174.700 0.030 0.000 1.044 88 T CA 1.527 63.642 62.100 0.023 0.000 1.139 88 T CB -0.009 68.870 68.868 0.018 0.000 0.867 88 T HN 0.777 nan 8.240 nan 0.000 0.454 89 S N -0.456 115.263 115.700 0.032 0.000 2.579 89 S HA 0.670 5.140 4.470 -0.000 0.000 0.272 89 S C -0.593 174.034 174.600 0.045 0.000 1.141 89 S CA -1.146 57.078 58.200 0.040 0.000 0.843 89 S CB 1.754 64.971 63.200 0.028 0.000 1.122 89 S HN 0.599 nan 8.310 nan 0.000 0.468 90 C N 0.559 119.897 119.300 0.063 0.000 3.318 90 C HA 0.826 5.285 4.460 -0.000 0.000 0.329 90 C C -0.522 174.514 174.990 0.076 0.000 1.449 90 C CA -1.237 57.820 59.018 0.064 0.000 1.397 90 C CB -0.468 27.316 27.740 0.075 0.000 1.810 90 C HN 0.994 nan 8.230 nan 0.000 0.449 91 L N 1.273 122.546 121.223 0.082 0.000 2.436 91 L HA 0.619 4.959 4.340 -0.000 0.000 0.265 91 L C -0.312 176.675 176.870 0.195 0.000 1.168 91 L CA -0.269 54.647 54.840 0.127 0.000 0.815 91 L CB 1.036 43.145 42.059 0.083 0.000 1.109 91 L HN 0.611 nan 8.230 nan 0.000 0.462 92 V N 0.775 120.813 119.914 0.207 0.000 2.443 92 V HA 0.167 4.287 4.120 -0.000 0.000 0.293 92 V C -0.555 175.611 176.094 0.120 0.000 1.021 92 V CA -0.674 61.713 62.300 0.144 0.000 0.848 92 V CB 1.659 33.459 31.823 -0.039 0.000 0.998 92 V HN 0.622 nan 8.190 nan 0.000 0.424 93 D N 3.578 124.027 120.400 0.082 0.000 2.352 93 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 93 D C 1.399 177.535 176.300 -0.274 0.000 1.224 93 D CA 0.281 54.139 54.000 -0.238 0.000 0.879 93 D CB 1.650 42.347 40.800 -0.171 0.000 1.057 93 D HN 0.724 nan 8.370 nan 0.000 0.491 94 T N 0.911 115.249 114.554 -0.359 0.000 3.067 94 T HA 0.022 4.372 4.350 -0.000 0.000 0.261 94 T C 1.568 176.065 174.700 -0.337 0.000 1.110 94 T CA 0.583 62.517 62.100 -0.277 0.000 1.113 94 T CB 0.311 69.040 68.868 -0.232 0.000 0.917 94 T HN 0.227 nan 8.240 nan 0.000 0.499 95 K N 0.818 120.915 120.400 -0.504 0.000 2.172 95 K HA 0.259 4.579 4.320 -0.000 0.000 0.203 95 K C 1.707 178.037 176.600 -0.451 0.000 1.040 95 K CA 0.398 56.370 56.287 -0.526 0.000 0.974 95 K CB 0.419 32.427 32.500 -0.821 0.000 0.857 95 K HN 0.114 nan 8.250 nan 0.000 0.464 96 N N 0.862 119.194 118.700 -0.613 0.000 2.220 96 N HA 0.032 4.772 4.740 -0.000 0.000 0.195 96 N C -0.672 174.635 175.510 -0.338 0.000 1.123 96 N CA 0.182 52.882 53.050 -0.583 0.000 0.874 96 N CB 0.569 38.344 38.487 -1.187 0.000 0.995 96 N HN 0.161 nan 8.380 nan 0.000 0.498 97 N N 0.775 119.317 118.700 -0.264 0.000 2.721 97 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 97 N C -1.019 174.600 175.510 0.181 0.000 1.072 97 N CA 0.641 53.674 53.050 -0.029 0.000 0.710 97 N CB -0.953 37.540 38.487 0.009 0.000 0.993 97 N HN 0.328 nan 8.380 nan 0.000 0.547 98 W N 0.594 121.919 121.300 0.042 0.000 2.150 98 W HA 0.498 5.158 4.660 -0.000 0.000 0.341 98 W C 0.729 177.299 176.519 0.084 0.000 1.276 98 W CA -1.071 56.316 57.345 0.069 0.000 1.238 98 W CB 0.268 29.790 29.460 0.103 0.000 1.128 98 W HN 0.162 nan 8.180 nan 0.000 0.581 99 A N 4.054 127.054 122.820 0.301 0.000 2.311 99 A HA 0.791 5.111 4.320 -0.000 0.000 0.306 99 A C -1.063 176.611 177.584 0.151 0.000 1.189 99 A CA -0.613 51.539 52.037 0.192 0.000 0.791 99 A CB 0.353 19.427 19.000 0.123 0.000 1.172 99 A HN 0.529 nan 8.150 nan 0.000 0.481 100 I N 3.466 124.127 120.570 0.153 0.000 2.468 100 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 100 I C -0.730 175.438 176.117 0.084 0.000 1.039 100 I CA -0.297 61.069 61.300 0.109 0.000 1.074 100 I CB 1.917 39.999 38.000 0.137 0.000 1.228 100 I HN 0.542 nan 8.210 nan 0.000 0.436 101 I N 5.447 126.054 120.570 0.061 0.000 2.352 101 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 101 I C 0.924 177.067 176.117 0.045 0.000 1.036 101 I CA 0.239 61.570 61.300 0.053 0.000 1.336 101 I CB 1.084 39.114 38.000 0.050 0.000 1.407 101 I HN 0.660 nan 8.210 nan 0.000 0.497 102 G N 5.027 113.851 108.800 0.040 0.000 2.753 102 G HA2 0.361 4.320 3.960 -0.000 0.000 0.285 102 G HA3 0.361 4.320 3.960 -0.000 0.000 0.285 102 G C 0.652 175.568 174.900 0.027 0.000 1.344 102 G CA -0.576 44.541 45.100 0.030 0.000 1.050 102 G HN 0.579 nan 8.290 nan 0.000 0.532 103 R N -0.294 120.218 120.500 0.020 0.000 2.152 103 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 103 R C 2.083 178.395 176.300 0.021 0.000 1.117 103 R CA 1.624 57.737 56.100 0.020 0.000 0.981 103 R CB -0.071 30.238 30.300 0.014 0.000 0.870 103 R HN 0.709 nan 8.270 nan 0.000 0.451 104 D N 0.714 121.125 120.400 0.019 0.000 2.097 104 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 104 D C 1.700 178.015 176.300 0.024 0.000 0.989 104 D CA 1.521 55.532 54.000 0.019 0.000 0.827 104 D CB -0.439 40.371 40.800 0.017 0.000 0.966 104 D HN 0.156 nan 8.370 nan 0.000 0.456 105 A N 0.567 123.404 122.820 0.028 0.000 1.897 105 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 105 A C 2.546 180.154 177.584 0.039 0.000 1.181 105 A CA 0.944 52.999 52.037 0.031 0.000 0.620 105 A CB -0.879 18.140 19.000 0.032 0.000 0.821 105 A HN 0.249 nan 8.150 nan 0.000 0.443 106 L N -0.640 120.609 121.223 0.043 0.000 2.083 106 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 106 L C 2.829 179.727 176.870 0.047 0.000 1.083 106 L CA 1.736 56.608 54.840 0.052 0.000 0.752 106 L CB -0.533 41.554 42.059 0.047 0.000 0.899 106 L HN 0.573 nan 8.230 nan 0.000 0.433 107 Q N 0.100 119.921 119.800 0.035 0.000 2.061 107 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 107 Q C 2.240 178.259 176.000 0.032 0.000 0.984 107 Q CA 1.792 57.613 55.803 0.030 0.000 0.846 107 Q CB -0.036 28.715 28.738 0.022 0.000 0.902 107 Q HN 0.557 nan 8.270 nan 0.000 0.421 108 Q N -0.717 119.102 119.800 0.031 0.000 2.226 108 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 108 Q C 1.955 177.980 176.000 0.041 0.000 0.975 108 Q CA 1.317 57.138 55.803 0.030 0.000 0.866 108 Q CB 0.044 28.796 28.738 0.022 0.000 0.915 108 Q HN 0.634 nan 8.270 nan 0.000 0.440 109 C N -1.132 118.204 119.300 0.059 0.000 2.589 109 C HA 0.343 4.803 4.460 -0.000 0.000 0.307 109 C C 0.221 175.264 174.990 0.088 0.000 1.328 109 C CA -0.764 58.309 59.018 0.093 0.000 1.742 109 C CB -1.009 26.820 27.740 0.149 0.000 2.037 109 C HN 0.428 nan 8.230 nan 0.000 0.592 110 Q N 0.656 120.490 119.800 0.056 0.000 2.457 110 Q HA -0.152 4.188 4.340 -0.000 0.000 0.283 110 Q C 0.735 176.757 176.000 0.037 0.000 1.234 110 Q CA 0.701 56.528 55.803 0.040 0.000 0.877 110 Q CB -1.797 26.960 28.738 0.031 0.000 1.250 110 Q HN 0.968 nan 8.270 nan 0.000 0.481 111 G N 0.112 108.941 108.800 0.048 0.000 2.491 111 G HA2 0.432 4.392 3.960 -0.000 0.000 0.242 111 G HA3 0.432 4.392 3.960 -0.000 0.000 0.242 111 G C 0.146 175.064 174.900 0.030 0.000 1.266 111 G CA 0.191 45.314 45.100 0.040 0.000 0.844 111 G HN 0.550 nan 8.290 nan 0.000 0.571 112 V N 0.283 120.213 119.914 0.027 0.000 3.007 112 V HA 0.677 4.796 4.120 -0.000 0.000 0.311 112 V C -0.280 175.845 176.094 0.051 0.000 1.120 112 V CA -1.356 60.966 62.300 0.037 0.000 0.980 112 V CB 1.844 33.687 31.823 0.034 0.000 1.033 112 V HN 0.653 nan 8.190 nan 0.000 0.429 113 L N 3.087 124.346 121.223 0.060 0.000 2.289 113 L HA 0.552 4.891 4.340 -0.000 0.000 0.285 113 L C -1.299 175.649 176.870 0.131 0.000 1.049 113 L CA -0.645 54.236 54.840 0.068 0.000 0.804 113 L CB 1.498 43.579 42.059 0.036 0.000 1.195 113 L HN 0.899 nan 8.230 nan 0.000 0.428 114 Y N 5.284 125.577 120.300 -0.012 0.000 2.331 114 Y HA 0.545 5.095 4.550 -0.000 0.000 0.334 114 Y C -1.306 174.587 175.900 -0.011 0.000 0.960 114 Y CA -1.145 56.948 58.100 -0.012 0.000 1.130 114 Y CB 1.097 39.548 38.460 -0.015 0.000 1.164 114 Y HN 0.325 nan 8.280 nan 0.000 0.458 115 L N 8.844 129.760 121.223 -0.511 0.000 2.316 115 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 115 L C -1.981 174.438 176.870 -0.752 0.000 1.006 115 L CA -1.924 52.595 54.840 -0.536 0.000 0.836 115 L CB 1.006 42.926 42.059 -0.232 0.000 1.221 115 L HN 0.571 nan 8.230 nan 0.000 0.418 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.800 63.100 -0.500 0.000 0.800 116 P CB 0.000 31.549 31.700 -0.252 0.000 0.726