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_D DATA FIRST_RESID 4 DATA SEQUENCE MRQRILVVDD DASLAEMLTI VLRGEGFDTA VIGDGTQALT AVRELRPDLV DATA SEQUENCE LLDLMLPGMN GIDVCRVLRA DSGVPIVMLT AKTDTVDVVL GLESGADDYI DATA SEQUENCE MKPFKPKELV ARVRARLR 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.295 176.300 -0.008 0.000 1.140 4 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 4 M CB 0.000 32.602 32.600 0.004 0.000 1.302 5 R N 0.944 121.439 120.500 -0.007 0.000 2.679 5 R HA 0.381 4.721 4.340 -0.001 0.000 0.269 5 R C -0.283 176.034 176.300 0.029 0.000 1.076 5 R CA -0.145 55.947 56.100 -0.014 0.000 1.160 5 R CB 0.586 30.878 30.300 -0.014 0.000 1.054 5 R HN 0.539 nan 8.270 nan 0.000 0.507 6 Q N 1.758 121.587 119.800 0.049 0.000 2.373 6 Q HA 0.133 4.472 4.340 -0.001 0.000 0.255 6 Q C -0.458 175.692 176.000 0.249 0.000 0.980 6 Q CA 0.218 56.119 55.803 0.164 0.000 0.882 6 Q CB 0.997 29.893 28.738 0.262 0.000 1.249 6 Q HN 0.447 nan 8.270 nan 0.000 0.438 7 R N 1.404 122.002 120.500 0.164 0.000 2.621 7 R HA 0.623 4.962 4.340 -0.001 0.000 0.292 7 R C -1.025 175.298 176.300 0.038 0.000 0.969 7 R CA -0.845 55.322 56.100 0.112 0.000 0.887 7 R CB 1.202 31.542 30.300 0.067 0.000 1.180 7 R HN 0.364 nan 8.270 nan 0.000 0.450 8 I N 3.622 124.187 120.570 -0.010 0.000 2.433 8 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 8 I C -0.651 175.439 176.117 -0.044 0.000 1.001 8 I CA -1.143 60.108 61.300 -0.081 0.000 1.119 8 I CB 1.526 39.405 38.000 -0.202 0.000 1.289 8 I HN 0.579 nan 8.210 nan 0.000 0.438 9 L N 7.802 129.002 121.223 -0.039 0.000 2.272 9 L HA 0.490 4.830 4.340 -0.001 0.000 0.289 9 L C -0.547 176.305 176.870 -0.029 0.000 1.032 9 L CA -0.251 54.575 54.840 -0.023 0.000 0.810 9 L CB 1.434 43.484 42.059 -0.013 0.000 1.205 9 L HN 0.309 nan 8.230 nan 0.000 0.422 10 V N 6.143 126.046 119.914 -0.019 0.000 2.394 10 V HA 0.437 4.557 4.120 -0.001 0.000 0.282 10 V C -0.344 175.750 176.094 0.000 0.000 1.031 10 V CA -0.593 61.700 62.300 -0.012 0.000 0.881 10 V CB 1.685 33.506 31.823 -0.004 0.000 0.982 10 V HN 0.500 nan 8.190 nan 0.000 0.451 11 V N 4.612 124.528 119.914 0.003 0.000 2.289 11 V HA 0.540 4.660 4.120 -0.001 0.000 0.272 11 V C -0.608 175.495 176.094 0.015 0.000 1.026 11 V CA -0.252 62.053 62.300 0.008 0.000 0.807 11 V CB 1.119 32.945 31.823 0.005 0.000 1.044 11 V HN 0.920 nan 8.190 nan 0.000 0.443 12 D N 2.451 122.863 120.400 0.019 0.000 2.736 12 D HA 0.223 4.862 4.640 -0.001 0.000 0.223 12 D C -0.031 176.280 176.300 0.019 0.000 1.231 12 D CA -0.329 53.686 54.000 0.024 0.000 0.818 12 D CB 2.869 43.692 40.800 0.039 0.000 1.587 12 D HN 0.500 nan 8.370 nan 0.000 0.463 13 D N 0.483 120.893 120.400 0.016 0.000 2.349 13 D HA -0.069 4.571 4.640 -0.001 0.000 0.215 13 D C 0.200 176.506 176.300 0.010 0.000 1.016 13 D CA -0.051 53.956 54.000 0.011 0.000 0.870 13 D CB 0.252 41.057 40.800 0.008 0.000 0.917 13 D HN 0.186 nan 8.370 nan 0.000 0.524 14 D N 0.810 121.218 120.400 0.012 0.000 2.422 14 D HA 0.290 4.929 4.640 -0.001 0.000 0.227 14 D C 1.058 177.365 176.300 0.010 0.000 1.190 14 D CA -0.250 53.754 54.000 0.007 0.000 0.905 14 D CB 1.249 42.053 40.800 0.006 0.000 1.034 14 D HN 0.038 nan 8.370 nan 0.000 0.507 15 A N 3.163 125.987 122.820 0.007 0.000 1.933 15 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 15 A C 2.185 179.774 177.584 0.008 0.000 1.175 15 A CA 1.694 53.736 52.037 0.009 0.000 0.628 15 A CB -0.361 18.643 19.000 0.006 0.000 0.814 15 A HN 0.551 nan 8.150 nan 0.000 0.444 16 S N -0.533 115.169 115.700 0.003 0.000 2.356 16 S HA -0.159 4.310 4.470 -0.001 0.000 0.223 16 S C 1.994 176.595 174.600 0.003 0.000 1.032 16 S CA 1.558 59.758 58.200 0.000 0.000 1.005 16 S CB -0.495 62.700 63.200 -0.007 0.000 0.867 16 S HN 0.557 nan 8.310 nan 0.000 0.449 17 L N 1.787 123.009 121.223 -0.001 0.000 2.046 17 L HA 0.125 4.465 4.340 -0.001 0.000 0.208 17 L C 2.521 179.416 176.870 0.042 0.000 1.077 17 L CA 2.029 56.872 54.840 0.005 0.000 0.747 17 L CB -0.996 41.058 42.059 -0.009 0.000 0.896 17 L HN 0.363 nan 8.230 nan 0.000 0.432 18 A N -0.784 122.059 122.820 0.038 0.000 1.972 18 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 18 A C 2.214 179.820 177.584 0.036 0.000 1.169 18 A CA 1.648 53.710 52.037 0.042 0.000 0.635 18 A CB -0.651 18.367 19.000 0.030 0.000 0.810 18 A HN 0.568 nan 8.150 nan 0.000 0.446 19 E N -0.284 119.933 120.200 0.028 0.000 2.072 19 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 19 E C 1.956 178.575 176.600 0.032 0.000 0.985 19 E CA 1.533 57.949 56.400 0.026 0.000 0.801 19 E CB -0.367 29.343 29.700 0.018 0.000 0.750 19 E HN 0.572 nan 8.360 nan 0.000 0.452 20 M N -0.316 119.305 119.600 0.036 0.000 2.117 20 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 20 M C 1.924 178.264 176.300 0.067 0.000 1.065 20 M CA 1.299 56.626 55.300 0.046 0.000 1.114 20 M CB -0.070 32.553 32.600 0.039 0.000 1.361 20 M HN 0.222 nan 8.290 nan 0.000 0.408 21 L N -0.758 120.514 121.223 0.081 0.000 2.083 21 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 21 L C 2.303 179.199 176.870 0.045 0.000 1.083 21 L CA 1.493 56.378 54.840 0.075 0.000 0.752 21 L CB -0.886 41.219 42.059 0.075 0.000 0.899 21 L HN 0.324 nan 8.230 nan 0.000 0.433 22 T N 0.160 114.738 114.554 0.040 0.000 2.708 22 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 22 T C 1.885 176.612 174.700 0.046 0.000 1.037 22 T CA 1.433 63.555 62.100 0.037 0.000 1.146 22 T CB -0.183 68.704 68.868 0.031 0.000 0.865 22 T HN 0.184 nan 8.240 nan 0.000 0.435 23 I N 0.654 121.250 120.570 0.044 0.000 2.142 23 I HA -0.148 4.022 4.170 -0.001 0.000 0.240 23 I C 2.505 178.655 176.117 0.054 0.000 1.078 23 I CA 0.951 62.278 61.300 0.044 0.000 1.343 23 I CB -0.513 37.510 38.000 0.037 0.000 1.046 23 I HN 0.073 nan 8.210 nan 0.000 0.405 24 V N 1.005 120.955 119.914 0.059 0.000 2.295 24 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 24 V C 2.399 178.546 176.094 0.087 0.000 1.049 24 V CA 1.756 64.097 62.300 0.068 0.000 1.024 24 V CB -0.463 31.404 31.823 0.074 0.000 0.648 24 V HN 0.355 nan 8.190 nan 0.000 0.447 25 L N -0.748 120.525 121.223 0.084 0.000 2.093 25 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 25 L C 2.757 179.766 176.870 0.233 0.000 1.085 25 L CA 1.562 56.486 54.840 0.139 0.000 0.755 25 L CB -0.493 41.576 42.059 0.017 0.000 0.904 25 L HN 0.221 nan 8.230 nan 0.000 0.435 26 R N -0.363 120.221 120.500 0.141 0.000 2.096 26 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 26 R C 2.304 178.651 176.300 0.078 0.000 1.127 26 R CA 1.174 57.341 56.100 0.111 0.000 0.968 26 R CB -0.646 29.697 30.300 0.072 0.000 0.861 26 R HN 0.419 nan 8.270 nan 0.000 0.440 27 G N 0.788 109.631 108.800 0.073 0.000 2.470 27 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 27 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 27 G C 1.030 175.958 174.900 0.046 0.000 1.121 27 G CA 0.386 45.515 45.100 0.050 0.000 0.766 27 G HN 0.217 nan 8.290 nan 0.000 0.553 28 E N 0.154 120.406 120.200 0.088 0.000 2.444 28 E HA 0.207 4.556 4.350 -0.001 0.000 0.191 28 E C 1.570 178.122 176.600 -0.080 0.000 1.041 28 E CA 0.419 56.863 56.400 0.072 0.000 0.883 28 E CB 0.179 30.004 29.700 0.209 0.000 1.024 28 E HN 0.407 nan 8.360 nan 0.000 0.470 29 G N 1.093 109.841 108.800 -0.087 0.000 2.141 29 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.231 29 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.231 29 G C -0.116 174.593 174.900 -0.318 0.000 0.984 29 G CA -0.248 44.716 45.100 -0.226 0.000 0.660 29 G HN 0.168 nan 8.290 nan 0.000 0.525 30 F N 0.928 120.876 119.950 -0.003 0.000 2.470 30 F HA 0.597 5.124 4.527 -0.001 0.000 0.329 30 F C 0.449 176.248 175.800 -0.001 0.000 1.072 30 F CA -1.066 56.932 58.000 -0.004 0.000 0.989 30 F CB 1.282 40.278 39.000 -0.006 0.000 1.193 30 F HN -0.124 nan 8.300 nan 0.000 0.481 31 D N 0.409 120.937 120.400 0.213 0.000 2.313 31 D HA 0.421 5.060 4.640 -0.001 0.000 0.247 31 D C -0.033 176.333 176.300 0.110 0.000 1.094 31 D CA 0.265 54.338 54.000 0.121 0.000 0.925 31 D CB 1.482 42.330 40.800 0.080 0.000 1.188 31 D HN 0.602 nan 8.370 nan 0.000 0.430 32 T N -2.378 112.215 114.554 0.065 0.000 2.883 32 T HA 0.803 5.153 4.350 -0.001 0.000 0.301 32 T C -1.206 173.509 174.700 0.024 0.000 1.158 32 T CA -0.891 61.231 62.100 0.036 0.000 1.007 32 T CB 1.839 70.724 68.868 0.029 0.000 1.186 32 T HN 0.376 nan 8.240 nan 0.000 0.499 33 A N 1.221 124.048 122.820 0.012 0.000 2.539 33 A HA 0.842 5.161 4.320 -0.001 0.000 0.296 33 A C -1.275 176.313 177.584 0.007 0.000 1.073 33 A CA -0.810 51.234 52.037 0.011 0.000 0.700 33 A CB 1.997 21.003 19.000 0.010 0.000 1.296 33 A HN 1.100 nan 8.150 nan 0.000 0.405 34 V N 1.900 121.820 119.914 0.009 0.000 2.656 34 V HA 0.667 4.786 4.120 -0.001 0.000 0.307 34 V C -0.633 175.465 176.094 0.008 0.000 1.051 34 V CA -0.301 62.004 62.300 0.008 0.000 0.893 34 V CB 1.518 33.349 31.823 0.012 0.000 0.999 34 V HN 0.932 nan 8.190 nan 0.000 0.426 35 I N 0.543 121.117 120.570 0.007 0.000 2.730 35 I HA 0.860 5.029 4.170 -0.001 0.000 0.298 35 I C 0.732 176.854 176.117 0.008 0.000 1.089 35 I CA -0.571 60.733 61.300 0.007 0.000 1.041 35 I CB 2.428 40.431 38.000 0.005 0.000 1.235 35 I HN 0.566 nan 8.210 nan 0.000 0.423 36 G N 2.141 110.946 108.800 0.007 0.000 3.126 36 G HA2 0.119 4.078 3.960 -0.001 0.000 0.224 36 G HA3 0.119 4.078 3.960 -0.001 0.000 0.224 36 G C -0.145 174.759 174.900 0.007 0.000 1.142 36 G CA 0.110 45.215 45.100 0.008 0.000 0.759 36 G HN 0.722 nan 8.290 nan 0.000 0.550 37 D N -0.612 119.791 120.400 0.006 0.000 2.649 37 D HA 0.344 4.983 4.640 -0.001 0.000 0.249 37 D C 1.194 177.497 176.300 0.004 0.000 1.112 37 D CA -0.362 53.640 54.000 0.004 0.000 0.850 37 D CB 2.160 42.962 40.800 0.004 0.000 1.399 37 D HN -0.021 nan 8.370 nan 0.000 0.503 38 G N 1.499 110.302 108.800 0.004 0.000 2.448 38 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 38 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 38 G C 1.366 176.268 174.900 0.002 0.000 1.127 38 G CA 1.582 46.684 45.100 0.003 0.000 0.766 38 G HN 0.602 nan 8.290 nan 0.000 0.552 39 T N -0.815 113.740 114.554 0.002 0.000 2.962 39 T HA -0.070 4.279 4.350 -0.001 0.000 0.270 39 T C 2.029 176.730 174.700 0.002 0.000 1.088 39 T CA 1.369 63.471 62.100 0.002 0.000 1.127 39 T CB -0.181 68.688 68.868 0.002 0.000 0.883 39 T HN 0.516 nan 8.240 nan 0.000 0.493 40 Q N 0.528 120.330 119.800 0.003 0.000 2.360 40 Q HA 0.525 4.864 4.340 -0.001 0.000 0.202 40 Q C 2.423 178.425 176.000 0.003 0.000 0.915 40 Q CA 0.333 56.138 55.803 0.003 0.000 0.943 40 Q CB -0.115 28.625 28.738 0.003 0.000 1.064 40 Q HN 0.618 nan 8.270 nan 0.000 0.511 41 A N 1.435 124.256 122.820 0.002 0.000 1.902 41 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 41 A C 2.029 179.613 177.584 0.001 0.000 1.181 41 A CA 1.087 53.125 52.037 0.002 0.000 0.623 41 A CB -0.422 18.579 19.000 0.001 0.000 0.818 41 A HN 0.362 nan 8.150 nan 0.000 0.443 42 L N -0.172 121.052 121.223 0.001 0.000 2.056 42 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 42 L C 2.473 179.344 176.870 0.002 0.000 1.078 42 L CA 2.755 57.596 54.840 0.001 0.000 0.749 42 L CB -0.948 41.112 42.059 0.001 0.000 0.901 42 L HN 0.383 nan 8.230 nan 0.000 0.433 43 T N -0.250 114.305 114.554 0.002 0.000 2.777 43 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 43 T C 1.920 176.622 174.700 0.003 0.000 1.040 43 T CA 1.232 63.334 62.100 0.003 0.000 1.141 43 T CB -0.554 68.316 68.868 0.003 0.000 0.868 43 T HN 0.495 nan 8.240 nan 0.000 0.444 44 A N 1.114 123.936 122.820 0.003 0.000 1.902 44 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 44 A C 2.599 180.185 177.584 0.003 0.000 1.181 44 A CA 1.388 53.428 52.037 0.003 0.000 0.623 44 A CB -1.054 17.948 19.000 0.003 0.000 0.818 44 A HN 0.349 nan 8.150 nan 0.000 0.443 45 V N -0.051 119.865 119.914 0.002 0.000 2.295 45 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 45 V C 2.657 178.753 176.094 0.003 0.000 1.049 45 V CA 2.309 64.610 62.300 0.002 0.000 1.024 45 V CB -0.833 30.991 31.823 0.001 0.000 0.648 45 V HN 0.528 nan 8.190 nan 0.000 0.447 46 R N -0.314 120.188 120.500 0.003 0.000 2.075 46 R HA -0.169 4.170 4.340 -0.001 0.000 0.232 46 R C 2.372 178.675 176.300 0.004 0.000 1.126 46 R CA 1.635 57.737 56.100 0.004 0.000 0.963 46 R CB -0.265 30.037 30.300 0.003 0.000 0.858 46 R HN 0.475 nan 8.270 nan 0.000 0.435 47 E N 0.664 120.867 120.200 0.004 0.000 2.028 47 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 47 E C 1.924 178.528 176.600 0.006 0.000 0.988 47 E CA 1.077 57.480 56.400 0.005 0.000 0.799 47 E CB -0.051 29.652 29.700 0.005 0.000 0.755 47 E HN 0.197 nan 8.360 nan 0.000 0.447 48 L N -0.250 120.977 121.223 0.007 0.000 2.093 48 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 48 L C 0.379 177.255 176.870 0.010 0.000 1.085 48 L CA 0.253 55.098 54.840 0.009 0.000 0.755 48 L CB -0.222 41.842 42.059 0.009 0.000 0.904 48 L HN 0.100 nan 8.230 nan 0.000 0.435 49 R N -0.673 119.832 120.500 0.008 0.000 3.205 49 R HA -0.113 4.227 4.340 -0.001 0.000 0.249 49 R C -2.285 174.022 176.300 0.011 0.000 0.937 49 R CA 0.109 56.215 56.100 0.009 0.000 0.641 49 R CB -2.298 28.007 30.300 0.009 0.000 1.114 49 R HN 0.302 nan 8.270 nan 0.000 0.451 50 P HA 0.110 nan 4.420 nan 0.000 0.275 50 P C 0.451 177.757 177.300 0.010 0.000 1.228 50 P CA -0.293 62.812 63.100 0.010 0.000 0.786 50 P CB 0.715 32.415 31.700 -0.000 0.000 0.927 51 D N 0.659 121.071 120.400 0.019 0.000 2.178 51 D HA -0.015 4.625 4.640 -0.001 0.000 0.202 51 D C 0.719 177.018 176.300 -0.001 0.000 0.974 51 D CA 1.351 55.364 54.000 0.022 0.000 0.841 51 D CB 0.336 41.169 40.800 0.055 0.000 0.953 51 D HN 0.256 nan 8.370 nan 0.000 0.478 52 L N -0.060 121.148 121.223 -0.025 0.000 2.506 52 L HA 0.324 4.664 4.340 -0.001 0.000 0.257 52 L C -1.748 175.090 176.870 -0.053 0.000 0.964 52 L CA -0.641 54.171 54.840 -0.046 0.000 0.836 52 L CB 2.651 44.662 42.059 -0.080 0.000 1.384 52 L HN -0.373 nan 8.230 nan 0.000 0.410 53 V N 4.483 124.370 119.914 -0.044 0.000 2.495 53 V HA 0.457 4.576 4.120 -0.001 0.000 0.298 53 V C -0.333 175.733 176.094 -0.046 0.000 1.031 53 V CA -0.468 61.808 62.300 -0.039 0.000 0.871 53 V CB 1.681 33.492 31.823 -0.021 0.000 0.988 53 V HN 0.533 nan 8.190 nan 0.000 0.432 54 L N 5.658 126.851 121.223 -0.051 0.000 2.265 54 L HA 0.523 4.863 4.340 -0.001 0.000 0.289 54 L C -0.804 176.056 176.870 -0.018 0.000 1.033 54 L CA -0.473 54.338 54.840 -0.048 0.000 0.814 54 L CB 1.441 43.457 42.059 -0.071 0.000 1.203 54 L HN 0.445 nan 8.230 nan 0.000 0.423 55 L N 3.799 125.019 121.223 -0.004 0.000 2.319 55 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 55 L C -0.375 176.509 176.870 0.023 0.000 1.005 55 L CA -0.293 54.552 54.840 0.009 0.000 0.828 55 L CB 1.434 43.497 42.059 0.006 0.000 1.227 55 L HN 0.399 nan 8.230 nan 0.000 0.415 56 D N 2.883 123.300 120.400 0.028 0.000 2.425 56 D HA 0.002 4.641 4.640 -0.001 0.000 0.247 56 D C 0.987 177.301 176.300 0.024 0.000 1.147 56 D CA 0.130 54.151 54.000 0.035 0.000 0.879 56 D CB 1.032 41.853 40.800 0.035 0.000 1.179 56 D HN 0.597 nan 8.370 nan 0.000 0.456 57 L N 3.949 125.186 121.223 0.024 0.000 2.027 57 L HA 0.056 4.396 4.340 -0.001 0.000 0.206 57 L C 0.638 177.512 176.870 0.006 0.000 1.074 57 L CA 1.319 56.166 54.840 0.010 0.000 0.745 57 L CB -0.115 41.947 42.059 0.004 0.000 0.898 57 L HN 0.543 nan 8.230 nan 0.000 0.433 58 M N 0.972 120.577 119.600 0.009 0.000 2.063 58 M HA 0.355 4.835 4.480 -0.001 0.000 0.348 58 M C -0.890 175.414 176.300 0.007 0.000 1.180 58 M CA 0.130 55.433 55.300 0.005 0.000 1.059 58 M CB 0.827 33.430 32.600 0.005 0.000 1.544 58 M HN 0.010 nan 8.290 nan 0.000 0.447 59 L N 4.674 125.900 121.223 0.005 0.000 2.327 59 L HA 0.675 5.014 4.340 -0.001 0.000 0.258 59 L C -2.120 174.752 176.870 0.004 0.000 1.024 59 L CA -1.850 52.993 54.840 0.006 0.000 0.825 59 L CB 2.964 45.027 42.059 0.006 0.000 1.386 59 L HN 0.412 nan 8.230 nan 0.000 0.417 60 P HA 0.244 nan 4.420 nan 0.000 0.274 60 P C 0.263 177.564 177.300 0.002 0.000 1.237 60 P CA 0.351 63.453 63.100 0.003 0.000 0.793 60 P CB 0.875 32.577 31.700 0.003 0.000 0.977 61 G N 1.280 110.081 108.800 0.002 0.000 2.583 61 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.292 61 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.292 61 G C 0.093 174.994 174.900 0.001 0.000 1.203 61 G CA 0.212 45.313 45.100 0.001 0.000 0.987 61 G HN 0.668 nan 8.290 nan 0.000 0.554 62 M N 2.433 122.033 119.600 0.001 0.000 2.239 62 M HA 0.244 4.723 4.480 -0.001 0.000 0.348 62 M C 1.130 177.431 176.300 0.001 0.000 1.239 62 M CA -0.193 55.107 55.300 0.000 0.000 1.114 62 M CB 0.276 32.876 32.600 0.001 0.000 1.641 62 M HN 0.913 nan 8.290 nan 0.000 0.453 63 N N 3.345 122.044 118.700 -0.000 0.000 2.354 63 N HA 0.160 4.900 4.740 -0.001 0.000 0.246 63 N C 0.815 176.325 175.510 -0.000 0.000 1.285 63 N CA 0.205 53.255 53.050 -0.000 0.000 0.925 63 N CB 0.265 38.751 38.487 -0.003 0.000 1.174 63 N HN 0.704 nan 8.380 nan 0.000 0.478 64 G N 0.208 109.009 108.800 0.001 0.000 2.422 64 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.218 64 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.218 64 G C 1.495 176.395 174.900 -0.001 0.000 1.146 64 G CA 0.670 45.771 45.100 0.002 0.000 0.769 64 G HN 0.629 nan 8.290 nan 0.000 0.547 65 I N 0.864 121.432 120.570 -0.004 0.000 2.226 65 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 65 I C 2.237 178.351 176.117 -0.004 0.000 1.100 65 I CA 1.133 62.430 61.300 -0.006 0.000 1.374 65 I CB -0.124 37.870 38.000 -0.010 0.000 1.057 65 I HN 0.048 nan 8.210 nan 0.000 0.413 66 D N 0.401 120.799 120.400 -0.003 0.000 2.144 66 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 66 D C 2.356 178.656 176.300 -0.001 0.000 0.984 66 D CA 1.135 55.133 54.000 -0.002 0.000 0.834 66 D CB -0.269 40.530 40.800 -0.002 0.000 0.955 66 D HN 0.158 nan 8.370 nan 0.000 0.465 67 V N 0.669 120.583 119.914 -0.000 0.000 2.343 67 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 67 V C 2.744 178.838 176.094 0.000 0.000 1.051 67 V CA 1.307 63.607 62.300 0.000 0.000 1.036 67 V CB -0.614 31.209 31.823 0.001 0.000 0.654 67 V HN 0.333 nan 8.190 nan 0.000 0.451 68 C N 0.101 119.401 119.300 0.000 0.000 2.429 68 C HA -0.132 4.328 4.460 -0.001 0.000 0.277 68 C C 3.025 178.015 174.990 0.000 0.000 1.262 68 C CA 1.105 60.124 59.018 0.001 0.000 1.733 68 C CB -1.080 26.661 27.740 0.002 0.000 2.010 68 C HN 0.491 nan 8.230 nan 0.000 0.483 69 R N -0.081 120.418 120.500 -0.000 0.000 2.073 69 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 69 R C 2.103 178.403 176.300 -0.000 0.000 1.134 69 R CA 1.836 57.935 56.100 -0.001 0.000 0.952 69 R CB -0.592 29.708 30.300 -0.001 0.000 0.850 69 R HN 0.487 nan 8.270 nan 0.000 0.433 70 V N 1.658 121.572 119.914 -0.000 0.000 2.343 70 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 70 V C 2.370 178.464 176.094 0.000 0.000 1.051 70 V CA 1.577 63.877 62.300 0.000 0.000 1.036 70 V CB -0.399 31.424 31.823 0.000 0.000 0.654 70 V HN 0.307 nan 8.190 nan 0.000 0.451 71 L N -0.962 120.261 121.223 0.000 0.000 2.056 71 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 71 L C 2.823 179.693 176.870 0.001 0.000 1.078 71 L CA 1.190 56.030 54.840 0.000 0.000 0.749 71 L CB -0.682 41.377 42.059 -0.000 0.000 0.901 71 L HN 0.204 nan 8.230 nan 0.000 0.433 72 R N 0.487 120.987 120.500 0.001 0.000 2.096 72 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 72 R C 2.290 178.591 176.300 0.001 0.000 1.127 72 R CA 1.461 57.561 56.100 0.001 0.000 0.968 72 R CB -0.851 29.450 30.300 0.001 0.000 0.861 72 R HN 0.352 nan 8.270 nan 0.000 0.440 73 A N 0.527 123.347 122.820 0.001 0.000 1.933 73 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 73 A C 1.941 179.526 177.584 0.001 0.000 1.175 73 A CA 1.961 53.999 52.037 0.001 0.000 0.628 73 A CB -0.498 18.502 19.000 0.001 0.000 0.814 73 A HN 0.352 nan 8.150 nan 0.000 0.444 74 D N -0.854 119.546 120.400 0.001 0.000 2.103 74 D HA -0.009 4.631 4.640 -0.001 0.000 0.199 74 D C 1.042 177.343 176.300 0.001 0.000 0.978 74 D CA 1.678 55.678 54.000 0.001 0.000 0.829 74 D CB 0.083 40.884 40.800 0.001 0.000 0.981 74 D HN 0.552 nan 8.370 nan 0.000 0.464 75 S N -3.231 112.469 115.700 0.001 0.000 2.703 75 S HA 0.532 5.001 4.470 -0.001 0.000 0.273 75 S C 0.527 175.128 174.600 0.001 0.000 1.178 75 S CA -0.391 57.810 58.200 0.002 0.000 0.838 75 S CB 0.955 64.156 63.200 0.002 0.000 1.178 75 S HN 0.048 nan 8.310 nan 0.000 0.494 76 G N 0.101 108.902 108.800 0.002 0.000 3.448 76 G HA2 0.404 4.364 3.960 -0.001 0.000 0.261 76 G HA3 0.404 4.364 3.960 -0.001 0.000 0.261 76 G C 0.212 175.113 174.900 0.001 0.000 1.173 76 G CA 0.221 45.322 45.100 0.002 0.000 0.835 76 G HN 0.901 nan 8.290 nan 0.000 0.534 77 V N 1.583 121.497 119.914 0.000 0.000 2.673 77 V HA 0.229 4.348 4.120 -0.001 0.000 0.303 77 V C -1.912 174.180 176.094 -0.004 0.000 1.046 77 V CA -1.502 60.797 62.300 -0.001 0.000 1.126 77 V CB 1.393 33.215 31.823 -0.002 0.000 0.934 77 V HN 0.085 nan 8.190 nan 0.000 0.487 78 P HA 0.319 nan 4.420 nan 0.000 0.267 78 P C -0.822 176.468 177.300 -0.017 0.000 1.205 78 P CA 0.416 63.509 63.100 -0.012 0.000 0.765 78 P CB 0.292 31.982 31.700 -0.016 0.000 0.828 79 I N 3.039 123.601 120.570 -0.012 0.000 2.466 79 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 79 I C -0.626 175.486 176.117 -0.008 0.000 1.026 79 I CA -0.921 60.372 61.300 -0.011 0.000 1.078 79 I CB 2.288 40.287 38.000 -0.002 0.000 1.249 79 I HN -0.053 nan 8.210 nan 0.000 0.429 80 V N 6.378 126.281 119.914 -0.017 0.000 2.444 80 V HA 0.424 4.544 4.120 -0.001 0.000 0.294 80 V C 0.163 176.262 176.094 0.009 0.000 1.022 80 V CA -0.705 61.588 62.300 -0.011 0.000 0.850 80 V CB 1.711 33.500 31.823 -0.056 0.000 0.992 80 V HN 0.588 nan 8.190 nan 0.000 0.426 81 M N 5.513 125.147 119.600 0.057 0.000 2.242 81 M HA 0.483 4.963 4.480 -0.001 0.000 0.344 81 M C -0.563 175.792 176.300 0.091 0.000 1.140 81 M CA -0.067 55.275 55.300 0.070 0.000 1.160 81 M CB 0.702 33.351 32.600 0.081 0.000 1.491 81 M HN 0.371 nan 8.290 nan 0.000 0.459 82 L N 1.470 122.740 121.223 0.079 0.000 2.305 82 L HA 0.587 4.927 4.340 -0.001 0.000 0.284 82 L C 0.188 177.123 176.870 0.109 0.000 1.013 82 L CA -0.356 54.552 54.840 0.113 0.000 0.819 82 L CB 1.746 43.877 42.059 0.121 0.000 1.227 82 L HN 0.733 nan 8.230 nan 0.000 0.417 83 T N 2.023 116.657 114.554 0.133 0.000 2.933 83 T HA 0.746 5.096 4.350 -0.001 0.000 0.305 83 T C -0.833 173.921 174.700 0.090 0.000 1.092 83 T CA -0.314 61.839 62.100 0.087 0.000 1.008 83 T CB 1.639 70.535 68.868 0.047 0.000 1.102 83 T HN 0.652 nan 8.240 nan 0.000 0.469 84 A N 3.226 126.078 122.820 0.053 0.000 2.279 84 A HA 0.562 4.882 4.320 -0.001 0.000 0.303 84 A C 1.429 179.030 177.584 0.029 0.000 1.108 84 A CA -0.366 51.696 52.037 0.040 0.000 0.830 84 A CB 0.714 19.727 19.000 0.021 0.000 1.106 84 A HN 1.040 nan 8.150 nan 0.000 0.493 85 K N 0.105 120.521 120.400 0.027 0.000 2.147 85 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 85 K C 1.242 177.846 176.600 0.007 0.000 1.049 85 K CA 2.191 58.489 56.287 0.019 0.000 0.936 85 K CB -0.754 31.758 32.500 0.021 0.000 0.722 85 K HN 0.692 nan 8.250 nan 0.000 0.446 86 T N -0.275 114.283 114.554 0.005 0.000 2.881 86 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 86 T C 0.298 174.997 174.700 -0.003 0.000 1.068 86 T CA 0.595 62.695 62.100 0.000 0.000 1.131 86 T CB -0.528 68.340 68.868 -0.001 0.000 0.871 86 T HN 0.176 nan 8.240 nan 0.000 0.479 87 D N 2.888 123.286 120.400 -0.002 0.000 2.533 87 D HA 0.061 4.701 4.640 -0.001 0.000 0.236 87 D C 1.629 177.921 176.300 -0.013 0.000 1.137 87 D CA 0.630 54.626 54.000 -0.006 0.000 0.867 87 D CB 1.336 42.131 40.800 -0.008 0.000 1.170 87 D HN 0.469 nan 8.370 nan 0.000 0.474 88 T N -0.939 113.608 114.554 -0.012 0.000 2.777 88 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 88 T C 1.230 175.918 174.700 -0.021 0.000 1.040 88 T CA 0.226 62.318 62.100 -0.014 0.000 1.141 88 T CB -0.161 68.700 68.868 -0.011 0.000 0.868 88 T HN 0.166 nan 8.240 nan 0.000 0.444 89 V N 3.049 122.950 119.914 -0.022 0.000 2.740 89 V HA 0.194 4.314 4.120 -0.001 0.000 0.303 89 V C 0.420 176.487 176.094 -0.044 0.000 1.054 89 V CA -0.550 61.733 62.300 -0.029 0.000 1.106 89 V CB 0.744 32.552 31.823 -0.025 0.000 0.957 89 V HN 0.454 nan 8.190 nan 0.000 0.486 90 D N 2.944 123.313 120.400 -0.051 0.000 2.312 90 D HA 0.100 4.739 4.640 -0.001 0.000 0.252 90 D C 0.647 176.889 176.300 -0.098 0.000 1.150 90 D CA 0.021 53.975 54.000 -0.076 0.000 0.870 90 D CB 1.790 42.551 40.800 -0.064 0.000 1.153 90 D HN 0.264 nan 8.370 nan 0.000 0.457 91 V N 4.503 124.322 119.914 -0.157 0.000 2.759 91 V HA -0.172 3.948 4.120 -0.001 0.000 0.256 91 V C 1.895 177.880 176.094 -0.181 0.000 1.080 91 V CA 1.400 63.582 62.300 -0.196 0.000 1.101 91 V CB -0.007 31.601 31.823 -0.359 0.000 0.698 91 V HN 0.565 nan 8.190 nan 0.000 0.477 92 V N -0.198 119.611 119.914 -0.175 0.000 2.720 92 V HA -0.210 3.909 4.120 -0.001 0.000 0.256 92 V C 2.358 178.416 176.094 -0.060 0.000 1.082 92 V CA 1.774 64.008 62.300 -0.111 0.000 1.101 92 V CB -0.572 31.198 31.823 -0.088 0.000 0.693 92 V HN 0.488 nan 8.190 nan 0.000 0.479 93 L N 0.900 122.089 121.223 -0.058 0.000 2.083 93 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 93 L C 2.540 179.394 176.870 -0.027 0.000 1.083 93 L CA 2.190 57.009 54.840 -0.036 0.000 0.752 93 L CB -1.128 40.911 42.059 -0.033 0.000 0.899 93 L HN 0.368 nan 8.230 nan 0.000 0.433 94 G N -0.854 107.926 108.800 -0.034 0.000 2.418 94 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 94 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 94 G C 1.584 176.484 174.900 -0.001 0.000 1.158 94 G CA 0.704 45.794 45.100 -0.016 0.000 0.771 94 G HN 0.327 nan 8.290 nan 0.000 0.545 95 L N 0.115 121.338 121.223 0.001 0.000 2.083 95 L HA -0.035 4.304 4.340 -0.001 0.000 0.209 95 L C 2.767 179.644 176.870 0.011 0.000 1.083 95 L CA 1.100 55.953 54.840 0.021 0.000 0.752 95 L CB -0.443 41.640 42.059 0.039 0.000 0.899 95 L HN 0.295 nan 8.230 nan 0.000 0.433 96 E N -0.219 119.981 120.200 0.000 0.000 2.204 96 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 96 E C 1.957 178.556 176.600 -0.001 0.000 0.989 96 E CA 1.031 57.430 56.400 -0.001 0.000 0.824 96 E CB 0.060 29.755 29.700 -0.007 0.000 0.756 96 E HN 0.344 nan 8.360 nan 0.000 0.477 97 S N -0.837 114.862 115.700 -0.002 0.000 2.593 97 S HA 0.149 4.618 4.470 -0.001 0.000 0.217 97 S C 1.186 175.787 174.600 0.002 0.000 0.966 97 S CA 0.505 58.704 58.200 -0.001 0.000 0.914 97 S CB 0.906 64.104 63.200 -0.003 0.000 0.776 97 S HN 0.491 nan 8.310 nan 0.000 0.523 98 G N 0.953 109.756 108.800 0.005 0.000 2.192 98 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.193 98 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.193 98 G C 0.139 175.045 174.900 0.010 0.000 0.999 98 G CA -0.316 44.788 45.100 0.007 0.000 0.659 98 G HN 0.755 nan 8.290 nan 0.000 0.503 99 A N 0.080 122.908 122.820 0.014 0.000 2.407 99 A HA 0.584 4.903 4.320 -0.001 0.000 0.248 99 A C 0.862 178.463 177.584 0.028 0.000 1.082 99 A CA 1.018 53.068 52.037 0.021 0.000 0.785 99 A CB 0.289 19.307 19.000 0.030 0.000 1.020 99 A HN 0.267 nan 8.150 nan 0.000 0.489 100 D N -0.387 120.025 120.400 0.022 0.000 2.333 100 D HA 0.161 4.801 4.640 -0.001 0.000 0.208 100 D C -0.015 176.299 176.300 0.024 0.000 0.984 100 D CA 0.960 54.970 54.000 0.017 0.000 0.873 100 D CB 0.383 41.184 40.800 0.002 0.000 0.935 100 D HN 0.584 nan 8.370 nan 0.000 0.521 101 D N -1.938 118.487 120.400 0.041 0.000 2.738 101 D HA 0.176 4.815 4.640 -0.001 0.000 0.308 101 D C -1.754 174.616 176.300 0.117 0.000 1.311 101 D CA -0.762 53.260 54.000 0.036 0.000 0.799 101 D CB 1.032 41.801 40.800 -0.051 0.000 1.332 101 D HN -0.030 nan 8.370 nan 0.000 0.441 102 Y N -0.681 119.604 120.300 -0.026 0.000 2.609 102 Y HA 0.764 5.314 4.550 -0.001 0.000 0.336 102 Y C -1.844 174.041 175.900 -0.026 0.000 1.129 102 Y CA -1.100 56.987 58.100 -0.023 0.000 1.040 102 Y CB 1.202 39.657 38.460 -0.008 0.000 1.310 102 Y HN 0.393 nan 8.280 nan 0.000 0.460 103 I N 3.635 124.235 120.570 0.050 0.000 2.769 103 I HA 0.432 4.602 4.170 -0.001 0.000 0.298 103 I C -1.221 175.003 176.117 0.178 0.000 1.128 103 I CA -1.316 59.972 61.300 -0.019 0.000 1.031 103 I CB 1.823 39.750 38.000 -0.121 0.000 1.235 103 I HN 0.720 nan 8.210 nan 0.000 0.423 104 M N 5.434 125.143 119.600 0.181 0.000 2.255 104 M HA 0.360 4.839 4.480 -0.001 0.000 0.336 104 M C -0.537 175.914 176.300 0.251 0.000 1.135 104 M CA -0.045 55.380 55.300 0.209 0.000 1.145 104 M CB 0.651 33.350 32.600 0.164 0.000 1.473 104 M HN 0.434 nan 8.290 nan 0.000 0.462 105 K N 2.578 123.084 120.400 0.177 0.000 2.221 105 K HA 0.546 4.865 4.320 -0.001 0.000 0.258 105 K C -2.227 174.378 176.600 0.008 0.000 0.944 105 K CA -1.472 54.873 56.287 0.098 0.000 0.823 105 K CB 1.571 34.114 32.500 0.072 0.000 1.113 105 K HN 0.422 nan 8.250 nan 0.000 0.431 106 P HA 0.228 nan 4.420 nan 0.000 0.276 106 P C -1.042 176.168 177.300 -0.149 0.000 1.252 106 P CA -0.323 62.622 63.100 -0.257 0.000 0.802 106 P CB 0.436 31.993 31.700 -0.238 0.000 1.035 107 F N -1.878 118.074 119.950 0.004 0.000 2.640 107 F HA 0.662 5.189 4.527 0.001 0.000 0.324 107 F C -0.235 175.563 175.800 -0.002 0.000 1.077 107 F CA -1.775 56.225 58.000 -0.000 0.000 0.965 107 F CB 1.007 40.004 39.000 -0.004 0.000 1.351 107 F HN 0.006 nan 8.300 nan 0.000 0.487 108 K N 1.950 122.535 120.400 0.308 0.000 2.227 108 K HA 0.317 4.636 4.320 -0.001 0.000 0.280 108 K C -2.057 174.713 176.600 0.285 0.000 1.041 108 K CA -1.571 54.841 56.287 0.209 0.000 0.905 108 K CB 1.315 33.880 32.500 0.108 0.000 1.068 108 K HN 0.307 nan 8.250 nan 0.000 0.470 109 P HA -0.180 nan 4.420 nan 0.000 0.220 109 P C 0.843 178.191 177.300 0.080 0.000 1.148 109 P CA 1.214 64.442 63.100 0.212 0.000 0.803 109 P CB 0.331 32.138 31.700 0.178 0.000 0.782 110 K N 0.289 120.731 120.400 0.070 0.000 2.057 110 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 110 K C 2.094 178.702 176.600 0.014 0.000 1.049 110 K CA 1.311 57.621 56.287 0.038 0.000 0.931 110 K CB -0.151 32.372 32.500 0.037 0.000 0.714 110 K HN 0.089 nan 8.250 nan 0.000 0.440 111 E N 0.367 120.578 120.200 0.017 0.000 2.077 111 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 111 E C 2.046 178.600 176.600 -0.077 0.000 0.989 111 E CA 1.089 57.481 56.400 -0.013 0.000 0.800 111 E CB -0.066 29.642 29.700 0.014 0.000 0.746 111 E HN 0.271 nan 8.360 nan 0.000 0.452 112 L N 0.666 121.810 121.223 -0.132 0.000 2.046 112 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 112 L C 2.249 179.002 176.870 -0.195 0.000 1.077 112 L CA 0.963 55.631 54.840 -0.286 0.000 0.747 112 L CB -0.017 41.694 42.059 -0.580 0.000 0.896 112 L HN -0.054 nan 8.230 nan 0.000 0.432 113 V N 0.220 120.070 119.914 -0.107 0.000 2.407 113 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 113 V C 2.798 178.872 176.094 -0.033 0.000 1.055 113 V CA 1.575 63.841 62.300 -0.057 0.000 1.049 113 V CB -1.072 30.765 31.823 0.023 0.000 0.662 113 V HN 0.613 nan 8.190 nan 0.000 0.455 114 A N -0.119 122.681 122.820 -0.034 0.000 1.898 114 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 114 A C 2.395 179.952 177.584 -0.045 0.000 1.181 114 A CA 1.908 53.931 52.037 -0.024 0.000 0.620 114 A CB -0.518 18.468 19.000 -0.022 0.000 0.819 114 A HN 0.459 nan 8.150 nan 0.000 0.442 115 R N -0.591 119.859 120.500 -0.082 0.000 2.092 115 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 115 R C 1.935 178.177 176.300 -0.097 0.000 1.119 115 R CA 1.446 57.487 56.100 -0.099 0.000 0.970 115 R CB -0.318 29.900 30.300 -0.137 0.000 0.864 115 R HN 0.330 nan 8.270 nan 0.000 0.440 116 V N 0.893 120.737 119.914 -0.118 0.000 2.295 116 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 116 V C 2.308 178.364 176.094 -0.064 0.000 1.049 116 V CA 1.818 64.038 62.300 -0.132 0.000 1.024 116 V CB -0.443 31.241 31.823 -0.232 0.000 0.648 116 V HN 0.372 nan 8.190 nan 0.000 0.447 117 R N 0.067 120.563 120.500 -0.006 0.000 2.120 117 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 117 R C 2.378 178.691 176.300 0.021 0.000 1.123 117 R CA 1.391 57.525 56.100 0.056 0.000 0.975 117 R CB -0.557 29.793 30.300 0.084 0.000 0.866 117 R HN 0.545 nan 8.270 nan 0.000 0.446 118 A N 1.118 123.934 122.820 -0.007 0.000 1.930 118 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 118 A C 1.857 179.432 177.584 -0.016 0.000 1.175 118 A CA 1.065 53.093 52.037 -0.014 0.000 0.627 118 A CB -0.065 18.918 19.000 -0.028 0.000 0.815 118 A HN 0.062 nan 8.150 nan 0.000 0.443 119 R N -0.949 119.535 120.500 -0.027 0.000 2.317 119 R HA 0.213 4.553 4.340 -0.001 0.000 0.208 119 R C 1.322 177.613 176.300 -0.014 0.000 0.914 119 R CA -0.030 56.055 56.100 -0.025 0.000 1.060 119 R CB -0.742 29.535 30.300 -0.039 0.000 1.015 119 R HN 0.432 nan 8.270 nan 0.000 0.498 120 L N 0.461 121.682 121.223 -0.003 0.000 2.156 120 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 120 L C 1.231 178.111 176.870 0.016 0.000 1.095 120 L CA 1.267 56.115 54.840 0.014 0.000 0.770 120 L CB -0.444 41.644 42.059 0.048 0.000 0.914 120 L HN -0.059 nan 8.230 nan 0.000 0.439 121 R N 0.000 120.508 120.500 0.013 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 121 R CA 0.000 56.106 56.100 0.010 0.000 0.921 121 R CB 0.000 30.305 30.300 0.009 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535