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 3nhz_1_B DATA FIRST_RESID 5 DATA SEQUENCE RQRILVVDDD ASLAEMLTIV LRGEGFDTAV IGDGTQALTA VRELRPDLVL DATA SEQUENCE LDLMLPGMNG IDVCRVLRAD SGVPIVMLTA KTDTVDVVLG LESGADDYIM DATA SEQUENCE KPFKPKELVA RVRARL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.313 176.300 0.022 0.000 0.893 5 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 5 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 6 Q N 3.485 123.308 119.800 0.039 0.000 2.352 6 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 6 Q C -0.375 175.767 176.000 0.237 0.000 0.976 6 Q CA 0.222 56.116 55.803 0.151 0.000 0.881 6 Q CB 1.002 29.888 28.738 0.247 0.000 1.235 6 Q HN 0.486 nan 8.270 nan 0.000 0.419 7 R N 1.247 121.843 120.500 0.160 0.000 2.686 7 R HA 0.644 4.984 4.340 -0.000 0.000 0.286 7 R C -1.073 175.254 176.300 0.045 0.000 0.969 7 R CA -0.867 55.303 56.100 0.117 0.000 0.898 7 R CB 1.230 31.572 30.300 0.070 0.000 1.183 7 R HN 0.348 nan 8.270 nan 0.000 0.456 8 I N 3.468 124.036 120.570 -0.004 0.000 2.433 8 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 8 I C -0.704 175.386 176.117 -0.045 0.000 1.001 8 I CA -1.111 60.142 61.300 -0.078 0.000 1.119 8 I CB 1.513 39.396 38.000 -0.195 0.000 1.289 8 I HN 0.601 nan 8.210 nan 0.000 0.438 9 L N 7.893 129.092 121.223 -0.040 0.000 2.275 9 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 9 L C -0.596 176.256 176.870 -0.031 0.000 1.046 9 L CA -0.220 54.606 54.840 -0.024 0.000 0.805 9 L CB 1.485 43.535 42.059 -0.014 0.000 1.193 9 L HN 0.305 nan 8.230 nan 0.000 0.426 10 V N 6.039 125.941 119.914 -0.020 0.000 2.398 10 V HA 0.450 4.569 4.120 -0.000 0.000 0.286 10 V C -0.396 175.697 176.094 -0.002 0.000 1.026 10 V CA -0.601 61.690 62.300 -0.015 0.000 0.868 10 V CB 1.661 33.480 31.823 -0.006 0.000 0.982 10 V HN 0.520 nan 8.190 nan 0.000 0.443 11 V N 4.246 124.161 119.914 0.001 0.000 2.289 11 V HA 0.551 4.671 4.120 -0.000 0.000 0.272 11 V C -0.621 175.482 176.094 0.014 0.000 1.026 11 V CA -0.282 62.022 62.300 0.006 0.000 0.807 11 V CB 1.080 32.905 31.823 0.003 0.000 1.044 11 V HN 0.907 nan 8.190 nan 0.000 0.443 12 D N 2.371 122.782 120.400 0.018 0.000 2.753 12 D HA 0.239 4.878 4.640 -0.000 0.000 0.224 12 D C -0.038 176.273 176.300 0.019 0.000 1.213 12 D CA -0.326 53.689 54.000 0.024 0.000 0.833 12 D CB 2.946 43.770 40.800 0.040 0.000 1.607 12 D HN 0.506 nan 8.370 nan 0.000 0.463 13 D N 0.383 120.793 120.400 0.017 0.000 2.349 13 D HA -0.069 4.571 4.640 -0.000 0.000 0.215 13 D C 0.139 176.446 176.300 0.011 0.000 1.016 13 D CA -0.076 53.931 54.000 0.012 0.000 0.870 13 D CB 0.317 41.123 40.800 0.009 0.000 0.917 13 D HN 0.179 nan 8.370 nan 0.000 0.524 14 D N 0.886 121.295 120.400 0.014 0.000 2.422 14 D HA 0.275 4.915 4.640 -0.000 0.000 0.227 14 D C 1.049 177.356 176.300 0.012 0.000 1.190 14 D CA -0.199 53.807 54.000 0.010 0.000 0.905 14 D CB 1.339 42.146 40.800 0.011 0.000 1.034 14 D HN 0.049 nan 8.370 nan 0.000 0.507 15 A N 3.158 125.983 122.820 0.009 0.000 1.933 15 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 15 A C 2.189 179.779 177.584 0.010 0.000 1.175 15 A CA 1.656 53.699 52.037 0.010 0.000 0.628 15 A CB -0.308 18.696 19.000 0.007 0.000 0.814 15 A HN 0.545 nan 8.150 nan 0.000 0.444 16 S N -0.689 115.014 115.700 0.005 0.000 2.356 16 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 16 S C 1.959 176.562 174.600 0.005 0.000 1.032 16 S CA 1.517 59.718 58.200 0.002 0.000 1.005 16 S CB -0.457 62.739 63.200 -0.007 0.000 0.867 16 S HN 0.486 nan 8.310 nan 0.000 0.449 17 L N 1.778 123.002 121.223 0.003 0.000 2.083 17 L HA 0.118 4.457 4.340 -0.000 0.000 0.209 17 L C 2.520 179.422 176.870 0.053 0.000 1.083 17 L CA 2.016 56.865 54.840 0.014 0.000 0.752 17 L CB -1.047 41.017 42.059 0.008 0.000 0.899 17 L HN 0.363 nan 8.230 nan 0.000 0.433 18 A N -0.881 121.965 122.820 0.044 0.000 1.930 18 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 18 A C 2.228 179.835 177.584 0.039 0.000 1.175 18 A CA 1.598 53.662 52.037 0.045 0.000 0.627 18 A CB -0.632 18.387 19.000 0.031 0.000 0.815 18 A HN 0.539 nan 8.150 nan 0.000 0.443 19 E N -0.130 120.089 120.200 0.030 0.000 2.072 19 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 19 E C 1.930 178.551 176.600 0.035 0.000 0.985 19 E CA 1.791 58.208 56.400 0.027 0.000 0.801 19 E CB -0.417 29.295 29.700 0.019 0.000 0.750 19 E HN 0.574 nan 8.360 nan 0.000 0.452 20 M N -0.328 119.295 119.600 0.039 0.000 2.117 20 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 20 M C 1.794 178.140 176.300 0.077 0.000 1.065 20 M CA 1.560 56.890 55.300 0.050 0.000 1.114 20 M CB -0.221 32.403 32.600 0.039 0.000 1.361 20 M HN 0.223 nan 8.290 nan 0.000 0.408 21 L N -0.497 120.783 121.223 0.094 0.000 2.083 21 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 21 L C 2.290 179.190 176.870 0.049 0.000 1.083 21 L CA 1.652 56.545 54.840 0.087 0.000 0.752 21 L CB -1.064 41.045 42.059 0.083 0.000 0.899 21 L HN 0.400 nan 8.230 nan 0.000 0.433 22 T N 0.099 114.679 114.554 0.043 0.000 2.708 22 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 22 T C 1.882 176.610 174.700 0.047 0.000 1.037 22 T CA 1.424 63.547 62.100 0.038 0.000 1.146 22 T CB -0.176 68.711 68.868 0.033 0.000 0.865 22 T HN 0.176 nan 8.240 nan 0.000 0.435 23 I N 0.604 121.201 120.570 0.045 0.000 2.142 23 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 23 I C 2.503 178.653 176.117 0.055 0.000 1.078 23 I CA 0.907 62.234 61.300 0.045 0.000 1.343 23 I CB -0.455 37.568 38.000 0.038 0.000 1.046 23 I HN 0.068 nan 8.210 nan 0.000 0.405 24 V N 0.919 120.870 119.914 0.061 0.000 2.295 24 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 24 V C 2.387 178.533 176.094 0.086 0.000 1.049 24 V CA 1.777 64.119 62.300 0.070 0.000 1.024 24 V CB -0.460 31.411 31.823 0.080 0.000 0.648 24 V HN 0.358 nan 8.190 nan 0.000 0.447 25 L N -0.758 120.514 121.223 0.082 0.000 2.083 25 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 25 L C 2.763 179.764 176.870 0.219 0.000 1.083 25 L CA 1.530 56.449 54.840 0.130 0.000 0.752 25 L CB -0.484 41.583 42.059 0.013 0.000 0.899 25 L HN 0.232 nan 8.230 nan 0.000 0.433 26 R N -0.386 120.194 120.500 0.133 0.000 2.120 26 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 26 R C 2.282 178.628 176.300 0.078 0.000 1.123 26 R CA 1.087 57.251 56.100 0.106 0.000 0.975 26 R CB -0.551 29.790 30.300 0.069 0.000 0.866 26 R HN 0.420 nan 8.270 nan 0.000 0.446 27 G N 0.836 109.681 108.800 0.075 0.000 2.448 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 27 G C 1.032 175.961 174.900 0.048 0.000 1.127 27 G CA 0.403 45.535 45.100 0.053 0.000 0.766 27 G HN 0.228 nan 8.290 nan 0.000 0.552 28 E N 0.154 120.408 120.200 0.091 0.000 2.444 28 E HA 0.203 4.553 4.350 -0.000 0.000 0.191 28 E C 1.594 178.122 176.600 -0.121 0.000 1.041 28 E CA 0.435 56.871 56.400 0.059 0.000 0.883 28 E CB 0.162 29.990 29.700 0.212 0.000 1.024 28 E HN 0.413 nan 8.360 nan 0.000 0.470 29 G N 1.114 109.852 108.800 -0.103 0.000 2.141 29 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 29 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 29 G C -0.068 174.643 174.900 -0.315 0.000 0.982 29 G CA -0.196 44.773 45.100 -0.219 0.000 0.662 29 G HN 0.170 nan 8.290 nan 0.000 0.527 30 F N 0.519 120.467 119.950 -0.004 0.000 2.440 30 F HA 0.693 5.220 4.527 -0.000 0.000 0.328 30 F C 0.533 176.331 175.800 -0.002 0.000 1.070 30 F CA -0.942 57.054 58.000 -0.005 0.000 1.011 30 F CB 1.201 40.196 39.000 -0.008 0.000 1.226 30 F HN -0.107 nan 8.300 nan 0.000 0.491 31 D N -0.318 120.212 120.400 0.217 0.000 2.268 31 D HA 0.549 5.189 4.640 -0.000 0.000 0.249 31 D C -0.502 175.859 176.300 0.103 0.000 1.008 31 D CA 0.013 54.083 54.000 0.117 0.000 0.939 31 D CB 1.771 42.617 40.800 0.077 0.000 1.170 31 D HN 0.598 nan 8.370 nan 0.000 0.468 32 T N -2.008 112.583 114.554 0.062 0.000 2.883 32 T HA 0.864 5.213 4.350 -0.000 0.000 0.301 32 T C -1.161 173.553 174.700 0.024 0.000 1.158 32 T CA -0.894 61.227 62.100 0.035 0.000 1.007 32 T CB 1.700 70.584 68.868 0.027 0.000 1.186 32 T HN 0.357 nan 8.240 nan 0.000 0.499 33 A N 1.030 123.858 122.820 0.013 0.000 2.539 33 A HA 0.840 5.160 4.320 -0.000 0.000 0.296 33 A C -1.260 176.328 177.584 0.006 0.000 1.073 33 A CA -0.813 51.231 52.037 0.011 0.000 0.700 33 A CB 1.990 20.996 19.000 0.010 0.000 1.296 33 A HN 1.057 nan 8.150 nan 0.000 0.405 34 V N 1.968 121.887 119.914 0.008 0.000 2.656 34 V HA 0.676 4.796 4.120 -0.000 0.000 0.307 34 V C -0.645 175.454 176.094 0.008 0.000 1.051 34 V CA -0.305 62.000 62.300 0.008 0.000 0.893 34 V CB 1.556 33.386 31.823 0.012 0.000 0.999 34 V HN 0.938 nan 8.190 nan 0.000 0.426 35 I N 0.554 121.128 120.570 0.007 0.000 2.769 35 I HA 0.873 5.043 4.170 -0.000 0.000 0.298 35 I C 0.702 176.824 176.117 0.008 0.000 1.128 35 I CA -0.571 60.733 61.300 0.007 0.000 1.031 35 I CB 2.426 40.429 38.000 0.005 0.000 1.235 35 I HN 0.562 nan 8.210 nan 0.000 0.423 36 G N 1.698 110.503 108.800 0.007 0.000 3.159 36 G HA2 0.121 4.081 3.960 -0.000 0.000 0.232 36 G HA3 0.121 4.081 3.960 -0.000 0.000 0.232 36 G C -0.221 174.683 174.900 0.007 0.000 1.116 36 G CA 0.153 45.258 45.100 0.008 0.000 0.767 36 G HN 0.715 nan 8.290 nan 0.000 0.547 37 D N -0.571 119.833 120.400 0.006 0.000 2.646 37 D HA 0.351 4.991 4.640 -0.000 0.000 0.245 37 D C 1.294 177.597 176.300 0.004 0.000 1.099 37 D CA -0.292 53.711 54.000 0.005 0.000 0.849 37 D CB 2.065 42.867 40.800 0.004 0.000 1.448 37 D HN -0.043 nan 8.370 nan 0.000 0.489 38 G N 1.691 110.493 108.800 0.004 0.000 2.432 38 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.219 38 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.219 38 G C 1.391 176.293 174.900 0.002 0.000 1.135 38 G CA 1.755 46.857 45.100 0.003 0.000 0.767 38 G HN 0.631 nan 8.290 nan 0.000 0.550 39 T N -0.079 114.476 114.554 0.002 0.000 2.833 39 T HA -0.164 4.185 4.350 -0.000 0.000 0.269 39 T C 2.148 176.850 174.700 0.002 0.000 1.054 39 T CA 1.655 63.756 62.100 0.002 0.000 1.135 39 T CB -0.341 68.528 68.868 0.002 0.000 0.869 39 T HN 0.594 nan 8.240 nan 0.000 0.466 40 Q N 0.783 120.585 119.800 0.002 0.000 2.403 40 Q HA 0.529 4.869 4.340 -0.000 0.000 0.203 40 Q C 2.363 178.364 176.000 0.002 0.000 0.932 40 Q CA 0.421 56.226 55.803 0.003 0.000 0.945 40 Q CB -0.299 28.441 28.738 0.003 0.000 1.045 40 Q HN 0.597 nan 8.270 nan 0.000 0.511 41 A N 1.718 124.540 122.820 0.002 0.000 1.902 41 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 41 A C 2.061 179.645 177.584 0.001 0.000 1.181 41 A CA 1.214 53.252 52.037 0.001 0.000 0.623 41 A CB -0.501 18.500 19.000 0.001 0.000 0.818 41 A HN 0.392 nan 8.150 nan 0.000 0.443 42 L N 0.022 121.246 121.223 0.001 0.000 2.046 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 42 L C 2.451 179.322 176.870 0.002 0.000 1.077 42 L CA 2.852 57.693 54.840 0.001 0.000 0.747 42 L CB -0.982 41.077 42.059 0.001 0.000 0.896 42 L HN 0.403 nan 8.230 nan 0.000 0.432 43 T N -0.218 114.337 114.554 0.002 0.000 2.746 43 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 43 T C 1.934 176.636 174.700 0.003 0.000 1.039 43 T CA 1.260 63.362 62.100 0.002 0.000 1.142 43 T CB -0.669 68.200 68.868 0.003 0.000 0.866 43 T HN 0.499 nan 8.240 nan 0.000 0.444 44 A N 1.158 123.979 122.820 0.003 0.000 1.902 44 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 44 A C 2.613 180.199 177.584 0.003 0.000 1.181 44 A CA 1.341 53.380 52.037 0.003 0.000 0.623 44 A CB -1.046 17.955 19.000 0.003 0.000 0.818 44 A HN 0.352 nan 8.150 nan 0.000 0.443 45 V N -0.108 119.807 119.914 0.002 0.000 2.295 45 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 45 V C 2.637 178.733 176.094 0.003 0.000 1.049 45 V CA 2.273 64.574 62.300 0.002 0.000 1.024 45 V CB -0.825 30.998 31.823 0.001 0.000 0.648 45 V HN 0.518 nan 8.190 nan 0.000 0.447 46 R N -0.172 120.329 120.500 0.003 0.000 2.081 46 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 46 R C 2.415 178.717 176.300 0.004 0.000 1.131 46 R CA 1.841 57.943 56.100 0.003 0.000 0.960 46 R CB -0.254 30.047 30.300 0.003 0.000 0.856 46 R HN 0.718 nan 8.270 nan 0.000 0.436 47 E N 0.933 121.135 120.200 0.004 0.000 2.028 47 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 47 E C 1.899 178.503 176.600 0.006 0.000 0.984 47 E CA 0.890 57.293 56.400 0.005 0.000 0.800 47 E CB -0.012 29.691 29.700 0.005 0.000 0.758 47 E HN 0.231 nan 8.360 nan 0.000 0.448 48 L N 0.008 121.235 121.223 0.007 0.000 2.156 48 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 48 L C 0.617 177.493 176.870 0.010 0.000 1.095 48 L CA 0.268 55.113 54.840 0.009 0.000 0.770 48 L CB -0.131 41.933 42.059 0.008 0.000 0.914 48 L HN 0.162 nan 8.230 nan 0.000 0.439 49 R N -0.688 119.817 120.500 0.008 0.000 3.205 49 R HA -0.116 4.224 4.340 -0.000 0.000 0.249 49 R C -2.283 174.024 176.300 0.011 0.000 0.937 49 R CA 0.116 56.221 56.100 0.009 0.000 0.641 49 R CB -2.291 28.014 30.300 0.009 0.000 1.114 49 R HN 0.288 nan 8.270 nan 0.000 0.451 50 P HA 0.111 nan 4.420 nan 0.000 0.275 50 P C 0.432 177.738 177.300 0.009 0.000 1.228 50 P CA -0.271 62.835 63.100 0.010 0.000 0.786 50 P CB 0.721 32.420 31.700 -0.000 0.000 0.927 51 D N 0.890 121.301 120.400 0.019 0.000 2.178 51 D HA -0.019 4.620 4.640 -0.000 0.000 0.202 51 D C 0.700 176.999 176.300 -0.002 0.000 0.974 51 D CA 1.356 55.369 54.000 0.021 0.000 0.841 51 D CB 0.346 41.178 40.800 0.054 0.000 0.953 51 D HN 0.271 nan 8.370 nan 0.000 0.478 52 L N 0.031 121.239 121.223 -0.025 0.000 2.506 52 L HA 0.316 4.656 4.340 -0.000 0.000 0.257 52 L C -1.714 175.124 176.870 -0.054 0.000 0.964 52 L CA -0.630 54.182 54.840 -0.047 0.000 0.836 52 L CB 2.629 44.640 42.059 -0.080 0.000 1.384 52 L HN -0.375 nan 8.230 nan 0.000 0.410 53 V N 4.749 124.636 119.914 -0.045 0.000 2.417 53 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 53 V C -0.224 175.841 176.094 -0.048 0.000 1.024 53 V CA -0.458 61.818 62.300 -0.040 0.000 0.861 53 V CB 1.619 33.429 31.823 -0.022 0.000 0.985 53 V HN 0.543 nan 8.190 nan 0.000 0.436 54 L N 5.617 126.808 121.223 -0.054 0.000 2.272 54 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 54 L C -0.782 176.075 176.870 -0.022 0.000 1.032 54 L CA -0.479 54.329 54.840 -0.053 0.000 0.810 54 L CB 1.472 43.484 42.059 -0.077 0.000 1.205 54 L HN 0.430 nan 8.230 nan 0.000 0.422 55 L N 3.782 125.001 121.223 -0.007 0.000 2.343 55 L HA 0.412 4.751 4.340 -0.000 0.000 0.278 55 L C -0.494 176.388 176.870 0.020 0.000 0.996 55 L CA -0.324 54.520 54.840 0.006 0.000 0.831 55 L CB 1.516 43.578 42.059 0.005 0.000 1.232 55 L HN 0.403 nan 8.230 nan 0.000 0.413 56 D N 2.863 123.278 120.400 0.024 0.000 2.417 56 D HA 0.029 4.669 4.640 -0.000 0.000 0.250 56 D C 1.048 177.361 176.300 0.022 0.000 1.166 56 D CA 0.081 54.100 54.000 0.032 0.000 0.881 56 D CB 1.026 41.845 40.800 0.032 0.000 1.164 56 D HN 0.590 nan 8.370 nan 0.000 0.467 57 L N 4.232 125.468 121.223 0.022 0.000 2.083 57 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 57 L C 0.503 177.376 176.870 0.006 0.000 1.083 57 L CA 1.337 56.183 54.840 0.010 0.000 0.752 57 L CB -0.088 41.973 42.059 0.004 0.000 0.899 57 L HN 0.524 nan 8.230 nan 0.000 0.433 58 M N 1.017 120.622 119.600 0.009 0.000 2.047 58 M HA 0.374 4.853 4.480 -0.000 0.000 0.342 58 M C -0.931 175.374 176.300 0.008 0.000 1.058 58 M CA -0.013 55.291 55.300 0.006 0.000 0.991 58 M CB 1.006 33.609 32.600 0.005 0.000 1.474 58 M HN -0.012 nan 8.290 nan 0.000 0.419 59 L N 4.196 125.423 121.223 0.006 0.000 2.309 59 L HA 0.716 5.056 4.340 -0.000 0.000 0.261 59 L C -2.110 174.763 176.870 0.004 0.000 1.021 59 L CA -1.872 52.972 54.840 0.006 0.000 0.823 59 L CB 2.842 44.905 42.059 0.007 0.000 1.366 59 L HN 0.373 nan 8.230 nan 0.000 0.423 60 P HA 0.263 nan 4.420 nan 0.000 0.276 60 P C 0.211 177.513 177.300 0.002 0.000 1.261 60 P CA 0.248 63.350 63.100 0.003 0.000 0.800 60 P CB 0.758 32.460 31.700 0.003 0.000 1.066 61 G N 0.447 109.248 108.800 0.002 0.000 2.591 61 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.298 61 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.298 61 G C 0.134 175.034 174.900 0.001 0.000 1.195 61 G CA 0.318 45.419 45.100 0.001 0.000 0.989 61 G HN 0.678 nan 8.290 nan 0.000 0.551 62 M N 2.338 121.939 119.600 0.001 0.000 2.239 62 M HA 0.337 4.817 4.480 -0.000 0.000 0.348 62 M C 1.008 177.309 176.300 0.001 0.000 1.239 62 M CA 0.104 55.404 55.300 0.001 0.000 1.114 62 M CB 0.227 32.828 32.600 0.001 0.000 1.641 62 M HN 0.890 nan 8.290 nan 0.000 0.453 63 N N 2.886 121.586 118.700 -0.000 0.000 2.408 63 N HA 0.320 5.060 4.740 -0.000 0.000 0.260 63 N C 0.854 176.364 175.510 0.000 0.000 1.242 63 N CA -0.085 52.965 53.050 0.000 0.000 0.959 63 N CB 0.461 38.947 38.487 -0.002 0.000 1.201 63 N HN 0.640 nan 8.380 nan 0.000 0.511 64 G N -0.105 108.695 108.800 0.001 0.000 2.422 64 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 64 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 64 G C 1.184 176.083 174.900 -0.001 0.000 1.146 64 G CA 0.666 45.767 45.100 0.002 0.000 0.769 64 G HN 0.568 nan 8.290 nan 0.000 0.547 65 I N 1.665 122.233 120.570 -0.004 0.000 2.226 65 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 65 I C 2.151 178.266 176.117 -0.004 0.000 1.100 65 I CA 1.102 62.398 61.300 -0.006 0.000 1.374 65 I CB -0.912 37.082 38.000 -0.010 0.000 1.057 65 I HN 0.090 nan 8.210 nan 0.000 0.413 66 D N 0.858 121.256 120.400 -0.003 0.000 2.117 66 D HA -0.105 4.534 4.640 -0.000 0.000 0.197 66 D C 2.461 178.760 176.300 -0.001 0.000 0.987 66 D CA 0.947 54.945 54.000 -0.002 0.000 0.829 66 D CB -0.156 40.642 40.800 -0.002 0.000 0.961 66 D HN 0.122 nan 8.370 nan 0.000 0.460 67 V N 0.530 120.444 119.914 -0.000 0.000 2.407 67 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 67 V C 2.717 178.811 176.094 0.000 0.000 1.055 67 V CA 1.255 63.555 62.300 0.000 0.000 1.049 67 V CB -0.447 31.377 31.823 0.001 0.000 0.662 67 V HN 0.336 nan 8.190 nan 0.000 0.455 68 C N 0.241 119.541 119.300 0.000 0.000 2.429 68 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 68 C C 3.028 178.018 174.990 0.000 0.000 1.262 68 C CA 1.120 60.138 59.018 0.001 0.000 1.733 68 C CB -1.035 26.706 27.740 0.002 0.000 2.010 68 C HN 0.524 nan 8.230 nan 0.000 0.483 69 R N -0.168 120.331 120.500 -0.000 0.000 2.081 69 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 69 R C 2.066 178.366 176.300 -0.000 0.000 1.131 69 R CA 1.769 57.869 56.100 -0.001 0.000 0.960 69 R CB -0.515 29.784 30.300 -0.001 0.000 0.856 69 R HN 0.452 nan 8.270 nan 0.000 0.436 70 V N 1.545 121.459 119.914 -0.000 0.000 2.343 70 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 70 V C 2.306 178.401 176.094 0.000 0.000 1.051 70 V CA 1.620 63.920 62.300 0.000 0.000 1.036 70 V CB -0.420 31.403 31.823 0.000 0.000 0.654 70 V HN 0.293 nan 8.190 nan 0.000 0.451 71 L N -0.538 120.685 121.223 0.000 0.000 2.093 71 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 71 L C 2.742 179.612 176.870 0.000 0.000 1.085 71 L CA 1.333 56.173 54.840 0.000 0.000 0.755 71 L CB -0.627 41.432 42.059 -0.001 0.000 0.904 71 L HN 0.251 nan 8.230 nan 0.000 0.435 72 R N 0.826 121.326 120.500 0.001 0.000 2.096 72 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 72 R C 2.192 178.493 176.300 0.001 0.000 1.127 72 R CA 1.560 57.660 56.100 0.001 0.000 0.968 72 R CB -0.733 29.568 30.300 0.001 0.000 0.861 72 R HN 0.320 nan 8.270 nan 0.000 0.440 73 A N -0.022 122.798 122.820 0.001 0.000 1.933 73 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 73 A C 1.952 179.537 177.584 0.001 0.000 1.175 73 A CA 1.906 53.943 52.037 0.001 0.000 0.628 73 A CB -0.721 18.280 19.000 0.000 0.000 0.814 73 A HN 0.468 nan 8.150 nan 0.000 0.444 74 D N -0.735 119.666 120.400 0.001 0.000 2.097 74 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 74 D C 1.046 177.347 176.300 0.001 0.000 0.984 74 D CA 1.723 55.723 54.000 0.001 0.000 0.826 74 D CB 0.062 40.862 40.800 0.001 0.000 0.973 74 D HN 0.553 nan 8.370 nan 0.000 0.460 75 S N -3.385 112.316 115.700 0.001 0.000 2.703 75 S HA 0.530 5.000 4.470 -0.000 0.000 0.273 75 S C 0.570 175.171 174.600 0.001 0.000 1.178 75 S CA -0.385 57.816 58.200 0.001 0.000 0.838 75 S CB 0.916 64.117 63.200 0.002 0.000 1.178 75 S HN 0.048 nan 8.310 nan 0.000 0.494 76 G N 0.081 108.882 108.800 0.002 0.000 3.434 76 G HA2 0.399 4.359 3.960 -0.000 0.000 0.258 76 G HA3 0.399 4.359 3.960 -0.000 0.000 0.258 76 G C 0.277 175.178 174.900 0.001 0.000 1.128 76 G CA 0.310 45.411 45.100 0.001 0.000 0.792 76 G HN 0.970 nan 8.290 nan 0.000 0.539 77 V N 1.602 121.516 119.914 -0.000 0.000 2.694 77 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 77 V C -1.919 174.172 176.094 -0.005 0.000 1.054 77 V CA -1.345 60.954 62.300 -0.002 0.000 1.161 77 V CB 1.277 33.099 31.823 -0.002 0.000 0.916 77 V HN 0.062 nan 8.190 nan 0.000 0.490 78 P HA 0.318 nan 4.420 nan 0.000 0.267 78 P C -0.761 176.529 177.300 -0.017 0.000 1.205 78 P CA 0.443 63.535 63.100 -0.012 0.000 0.765 78 P CB 0.324 32.014 31.700 -0.016 0.000 0.828 79 I N 2.979 123.541 120.570 -0.013 0.000 2.466 79 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 79 I C -0.578 175.533 176.117 -0.010 0.000 1.026 79 I CA -0.922 60.371 61.300 -0.012 0.000 1.078 79 I CB 2.226 40.224 38.000 -0.003 0.000 1.249 79 I HN -0.060 nan 8.210 nan 0.000 0.429 80 V N 6.305 126.207 119.914 -0.020 0.000 2.444 80 V HA 0.413 4.533 4.120 -0.000 0.000 0.294 80 V C 0.223 176.321 176.094 0.007 0.000 1.022 80 V CA -0.739 61.553 62.300 -0.014 0.000 0.850 80 V CB 1.611 33.399 31.823 -0.059 0.000 0.992 80 V HN 0.591 nan 8.190 nan 0.000 0.426 81 M N 5.341 124.974 119.600 0.056 0.000 2.243 81 M HA 0.437 4.917 4.480 -0.000 0.000 0.341 81 M C -0.506 175.845 176.300 0.085 0.000 1.130 81 M CA 0.041 55.383 55.300 0.070 0.000 1.162 81 M CB 0.528 33.182 32.600 0.089 0.000 1.497 81 M HN 0.391 nan 8.290 nan 0.000 0.456 82 L N 1.503 122.769 121.223 0.072 0.000 2.305 82 L HA 0.537 4.876 4.340 -0.000 0.000 0.284 82 L C 0.163 177.092 176.870 0.099 0.000 1.013 82 L CA -0.358 54.541 54.840 0.098 0.000 0.819 82 L CB 1.771 43.889 42.059 0.098 0.000 1.227 82 L HN 0.733 nan 8.230 nan 0.000 0.417 83 T N 2.086 116.714 114.554 0.124 0.000 2.903 83 T HA 0.815 5.165 4.350 -0.000 0.000 0.299 83 T C -1.024 173.727 174.700 0.086 0.000 1.093 83 T CA -0.312 61.839 62.100 0.084 0.000 1.002 83 T CB 1.848 70.747 68.868 0.051 0.000 1.127 83 T HN 0.647 nan 8.240 nan 0.000 0.488 84 A N 2.759 125.609 122.820 0.050 0.000 2.330 84 A HA 0.704 5.024 4.320 -0.000 0.000 0.329 84 A C 0.970 178.569 177.584 0.026 0.000 1.135 84 A CA -0.633 51.428 52.037 0.040 0.000 0.817 84 A CB 1.398 20.413 19.000 0.026 0.000 1.269 84 A HN 0.886 nan 8.150 nan 0.000 0.469 85 K N 0.298 120.713 120.400 0.025 0.000 2.097 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 85 K C 1.895 178.499 176.600 0.007 0.000 1.049 85 K CA 2.817 59.115 56.287 0.017 0.000 0.933 85 K CB -0.574 31.937 32.500 0.017 0.000 0.717 85 K HN 0.869 nan 8.250 nan 0.000 0.442 86 T N -1.435 113.122 114.554 0.006 0.000 2.915 86 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 86 T C 0.211 174.910 174.700 -0.001 0.000 1.071 86 T CA 0.437 62.538 62.100 0.001 0.000 1.132 86 T CB -0.474 68.395 68.868 0.001 0.000 0.878 86 T HN 0.040 nan 8.240 nan 0.000 0.479 87 D N 2.908 123.308 120.400 -0.001 0.000 2.531 87 D HA 0.083 4.723 4.640 -0.000 0.000 0.239 87 D C 1.648 177.942 176.300 -0.011 0.000 1.144 87 D CA 0.746 54.743 54.000 -0.005 0.000 0.869 87 D CB 1.432 42.229 40.800 -0.005 0.000 1.160 87 D HN 0.526 nan 8.370 nan 0.000 0.484 88 T N -0.976 113.572 114.554 -0.010 0.000 2.777 88 T HA -0.070 4.279 4.350 -0.000 0.000 0.266 88 T C 1.131 175.821 174.700 -0.018 0.000 1.040 88 T CA 0.282 62.374 62.100 -0.012 0.000 1.141 88 T CB -0.138 68.724 68.868 -0.009 0.000 0.868 88 T HN 0.159 nan 8.240 nan 0.000 0.444 89 V N 2.918 122.821 119.914 -0.019 0.000 2.715 89 V HA 0.237 4.357 4.120 -0.000 0.000 0.299 89 V C 0.380 176.452 176.094 -0.038 0.000 1.054 89 V CA -0.751 61.535 62.300 -0.024 0.000 1.077 89 V CB 0.725 32.535 31.823 -0.021 0.000 0.972 89 V HN 0.459 nan 8.190 nan 0.000 0.484 90 D N 2.810 123.184 120.400 -0.043 0.000 2.348 90 D HA 0.105 4.744 4.640 -0.000 0.000 0.253 90 D C 0.640 176.888 176.300 -0.085 0.000 1.161 90 D CA 0.102 54.064 54.000 -0.064 0.000 0.876 90 D CB 1.688 42.455 40.800 -0.055 0.000 1.160 90 D HN 0.240 nan 8.370 nan 0.000 0.459 91 V N 4.262 124.094 119.914 -0.137 0.000 2.515 91 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 91 V C 1.918 177.902 176.094 -0.182 0.000 1.058 91 V CA 1.426 63.613 62.300 -0.188 0.000 1.064 91 V CB -0.004 31.613 31.823 -0.343 0.000 0.675 91 V HN 0.622 nan 8.190 nan 0.000 0.461 92 V N -0.038 119.774 119.914 -0.170 0.000 2.720 92 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 92 V C 2.306 178.363 176.094 -0.061 0.000 1.082 92 V CA 1.701 63.933 62.300 -0.113 0.000 1.101 92 V CB -0.615 31.155 31.823 -0.088 0.000 0.693 92 V HN 0.482 nan 8.190 nan 0.000 0.479 93 L N 0.530 121.719 121.223 -0.057 0.000 2.083 93 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 93 L C 2.625 179.479 176.870 -0.026 0.000 1.083 93 L CA 1.723 56.542 54.840 -0.035 0.000 0.752 93 L CB -1.067 40.972 42.059 -0.032 0.000 0.899 93 L HN 0.487 nan 8.230 nan 0.000 0.433 94 G N 0.179 108.959 108.800 -0.032 0.000 2.418 94 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 94 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 94 G C 1.604 176.504 174.900 -0.001 0.000 1.158 94 G CA 0.428 45.519 45.100 -0.015 0.000 0.771 94 G HN 0.248 nan 8.290 nan 0.000 0.545 95 L N 0.111 121.334 121.223 0.000 0.000 2.093 95 L HA -0.015 4.324 4.340 -0.000 0.000 0.208 95 L C 2.730 179.606 176.870 0.010 0.000 1.085 95 L CA 1.156 56.008 54.840 0.020 0.000 0.755 95 L CB -0.488 41.593 42.059 0.037 0.000 0.904 95 L HN 0.271 nan 8.230 nan 0.000 0.435 96 E N -0.212 119.988 120.200 -0.000 0.000 2.274 96 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 96 E C 1.860 178.459 176.600 -0.001 0.000 0.996 96 E CA 0.816 57.215 56.400 -0.001 0.000 0.840 96 E CB 0.057 29.753 29.700 -0.006 0.000 0.772 96 E HN 0.313 nan 8.360 nan 0.000 0.491 97 S N -0.665 115.035 115.700 -0.001 0.000 2.575 97 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 97 S C 1.165 175.766 174.600 0.002 0.000 0.966 97 S CA 0.473 58.672 58.200 -0.001 0.000 0.911 97 S CB 0.863 64.061 63.200 -0.003 0.000 0.780 97 S HN 0.496 nan 8.310 nan 0.000 0.514 98 G N 1.093 109.896 108.800 0.005 0.000 2.163 98 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.213 98 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.213 98 G C 0.150 175.056 174.900 0.010 0.000 0.991 98 G CA -0.259 44.845 45.100 0.007 0.000 0.653 98 G HN 0.772 nan 8.290 nan 0.000 0.518 99 A N -0.062 122.767 122.820 0.015 0.000 2.407 99 A HA 0.596 4.916 4.320 -0.000 0.000 0.248 99 A C 0.880 178.481 177.584 0.028 0.000 1.082 99 A CA 0.974 53.024 52.037 0.021 0.000 0.785 99 A CB 0.326 19.344 19.000 0.031 0.000 1.020 99 A HN 0.269 nan 8.150 nan 0.000 0.489 100 D N -0.493 119.921 120.400 0.022 0.000 2.346 100 D HA 0.162 4.802 4.640 -0.000 0.000 0.206 100 D C -0.013 176.304 176.300 0.027 0.000 1.001 100 D CA 0.940 54.951 54.000 0.018 0.000 0.871 100 D CB 0.390 41.191 40.800 0.001 0.000 0.943 100 D HN 0.577 nan 8.370 nan 0.000 0.518 101 D N -1.948 118.478 120.400 0.044 0.000 2.738 101 D HA 0.186 4.826 4.640 -0.000 0.000 0.308 101 D C -1.714 174.657 176.300 0.118 0.000 1.311 101 D CA -0.768 53.253 54.000 0.036 0.000 0.799 101 D CB 1.046 41.812 40.800 -0.055 0.000 1.332 101 D HN -0.021 nan 8.370 nan 0.000 0.441 102 Y N -1.255 119.031 120.300 -0.024 0.000 2.638 102 Y HA 0.785 5.334 4.550 -0.000 0.000 0.335 102 Y C -1.413 174.473 175.900 -0.023 0.000 1.155 102 Y CA -0.987 57.101 58.100 -0.021 0.000 1.046 102 Y CB 1.182 39.637 38.460 -0.008 0.000 1.303 102 Y HN 0.275 nan 8.280 nan 0.000 0.460 103 I N 3.315 123.925 120.570 0.066 0.000 2.686 103 I HA 0.319 4.488 4.170 -0.000 0.000 0.295 103 I C -0.971 175.251 176.117 0.174 0.000 1.114 103 I CA -1.223 60.075 61.300 -0.003 0.000 1.038 103 I CB 2.239 40.199 38.000 -0.067 0.000 1.238 103 I HN 0.534 nan 8.210 nan 0.000 0.420 104 M N 5.362 125.062 119.600 0.166 0.000 2.180 104 M HA 0.332 4.811 4.480 -0.000 0.000 0.358 104 M C -0.328 176.095 176.300 0.204 0.000 1.233 104 M CA -0.325 55.087 55.300 0.187 0.000 1.114 104 M CB 0.959 33.652 32.600 0.155 0.000 1.594 104 M HN 0.505 nan 8.290 nan 0.000 0.467 105 K N 3.903 124.413 120.400 0.183 0.000 2.259 105 K HA 0.800 5.120 4.320 -0.000 0.000 0.249 105 K C -2.792 173.828 176.600 0.033 0.000 0.942 105 K CA -1.637 54.741 56.287 0.151 0.000 0.816 105 K CB 1.249 33.864 32.500 0.192 0.000 1.155 105 K HN 0.293 nan 8.250 nan 0.000 0.428 106 P HA 0.121 nan 4.420 nan 0.000 0.275 106 P C -1.062 176.174 177.300 -0.107 0.000 1.228 106 P CA -0.227 62.757 63.100 -0.194 0.000 0.786 106 P CB 0.139 31.724 31.700 -0.191 0.000 0.927 107 F N -1.152 118.800 119.950 0.003 0.000 2.593 107 F HA 0.664 5.191 4.527 -0.001 0.000 0.320 107 F C -0.134 175.664 175.800 -0.003 0.000 1.060 107 F CA -1.969 56.030 58.000 -0.001 0.000 0.940 107 F CB 1.122 40.119 39.000 -0.005 0.000 1.268 107 F HN 0.001 nan 8.300 nan 0.000 0.475 108 K N 2.603 123.185 120.400 0.304 0.000 2.276 108 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 108 K C -2.063 174.721 176.600 0.308 0.000 1.044 108 K CA -1.378 55.035 56.287 0.210 0.000 0.944 108 K CB 1.114 33.680 32.500 0.110 0.000 1.012 108 K HN 0.340 nan 8.250 nan 0.000 0.472 109 P HA -0.187 nan 4.420 nan 0.000 0.217 109 P C 0.086 177.441 177.300 0.092 0.000 1.150 109 P CA 1.313 64.549 63.100 0.226 0.000 0.832 109 P CB 0.319 32.124 31.700 0.176 0.000 0.787 110 K N -0.110 120.334 120.400 0.072 0.000 2.097 110 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 110 K C 1.947 178.555 176.600 0.014 0.000 1.049 110 K CA 1.343 57.653 56.287 0.039 0.000 0.933 110 K CB -0.866 31.655 32.500 0.035 0.000 0.717 110 K HN 0.233 nan 8.250 nan 0.000 0.442 111 E N 0.693 120.905 120.200 0.020 0.000 2.072 111 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 111 E C 1.986 178.543 176.600 -0.072 0.000 0.985 111 E CA 0.930 57.324 56.400 -0.010 0.000 0.801 111 E CB -0.148 29.562 29.700 0.016 0.000 0.750 111 E HN 0.280 nan 8.360 nan 0.000 0.452 112 L N 0.622 121.767 121.223 -0.130 0.000 2.056 112 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 112 L C 2.232 178.976 176.870 -0.209 0.000 1.078 112 L CA 0.926 55.588 54.840 -0.297 0.000 0.749 112 L CB -0.021 41.619 42.059 -0.699 0.000 0.901 112 L HN -0.043 nan 8.230 nan 0.000 0.433 113 V N 0.396 120.237 119.914 -0.121 0.000 2.407 113 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 113 V C 2.840 178.912 176.094 -0.037 0.000 1.055 113 V CA 1.614 63.874 62.300 -0.066 0.000 1.049 113 V CB -1.093 30.741 31.823 0.018 0.000 0.662 113 V HN 0.618 nan 8.190 nan 0.000 0.455 114 A N -0.058 122.742 122.820 -0.034 0.000 1.898 114 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 114 A C 2.395 179.953 177.584 -0.043 0.000 1.181 114 A CA 1.931 53.955 52.037 -0.022 0.000 0.620 114 A CB -0.527 18.461 19.000 -0.019 0.000 0.819 114 A HN 0.466 nan 8.150 nan 0.000 0.442 115 R N -0.559 119.894 120.500 -0.079 0.000 2.096 115 R HA -0.070 4.269 4.340 -0.000 0.000 0.235 115 R C 1.895 178.137 176.300 -0.096 0.000 1.127 115 R CA 1.468 57.511 56.100 -0.096 0.000 0.968 115 R CB -0.318 29.903 30.300 -0.132 0.000 0.861 115 R HN 0.318 nan 8.270 nan 0.000 0.440 116 V N 0.871 120.714 119.914 -0.118 0.000 2.358 116 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 116 V C 2.304 178.359 176.094 -0.065 0.000 1.047 116 V CA 1.825 64.044 62.300 -0.136 0.000 1.035 116 V CB -0.440 31.238 31.823 -0.242 0.000 0.658 116 V HN 0.374 nan 8.190 nan 0.000 0.452 117 R N 0.073 120.570 120.500 -0.005 0.000 2.120 117 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 117 R C 2.363 178.677 176.300 0.023 0.000 1.123 117 R CA 1.375 57.511 56.100 0.061 0.000 0.975 117 R CB -0.521 29.831 30.300 0.088 0.000 0.866 117 R HN 0.541 nan 8.270 nan 0.000 0.446 118 A N 1.091 123.907 122.820 -0.007 0.000 1.930 118 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 118 A C 1.782 179.356 177.584 -0.016 0.000 1.175 118 A CA 0.978 53.007 52.037 -0.013 0.000 0.627 118 A CB -0.036 18.948 19.000 -0.028 0.000 0.815 118 A HN 0.064 nan 8.150 nan 0.000 0.443 119 R N -0.679 119.805 120.500 -0.027 0.000 2.317 119 R HA 0.364 4.703 4.340 -0.000 0.000 0.208 119 R C 0.236 176.528 176.300 -0.014 0.000 0.914 119 R CA -0.057 56.027 56.100 -0.026 0.000 1.060 119 R CB -0.816 29.460 30.300 -0.041 0.000 1.015 119 R HN 0.454 nan 8.270 nan 0.000 0.498 120 L N 0.000 121.224 121.223 0.001 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 54.852 54.840 0.019 0.000 0.813 120 L CB 0.000 42.093 42.059 0.057 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502