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_C 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 0.000 176.301 176.300 0.001 0.000 1.140 4 M CA 0.000 55.304 55.300 0.006 0.000 0.988 4 M CB 0.000 32.602 32.600 0.003 0.000 1.302 5 R N 0.867 121.367 120.500 -0.000 0.000 2.707 5 R HA 0.362 4.704 4.340 0.003 0.000 0.270 5 R C 0.472 176.789 176.300 0.028 0.000 1.083 5 R CA 0.114 56.205 56.100 -0.016 0.000 1.182 5 R CB 0.767 31.055 30.300 -0.020 0.000 1.084 5 R HN 0.273 nan 8.270 nan 0.000 0.528 6 Q N 1.082 120.911 119.800 0.048 0.000 2.394 6 Q HA 0.118 4.460 4.340 0.003 0.000 0.248 6 Q C -0.423 175.725 176.000 0.247 0.000 0.992 6 Q CA 0.469 56.374 55.803 0.169 0.000 0.888 6 Q CB 0.879 29.784 28.738 0.277 0.000 1.257 6 Q HN 0.269 nan 8.270 nan 0.000 0.462 7 R N 1.813 122.411 120.500 0.164 0.000 2.562 7 R HA 0.525 4.867 4.340 0.003 0.000 0.298 7 R C -0.843 175.478 176.300 0.035 0.000 0.961 7 R CA -0.788 55.374 56.100 0.105 0.000 0.881 7 R CB 1.249 31.584 30.300 0.057 0.000 1.159 7 R HN 0.485 nan 8.270 nan 0.000 0.450 8 I N 3.899 124.462 120.570 -0.011 0.000 2.465 8 I HA 0.291 4.463 4.170 0.003 0.000 0.291 8 I C -0.531 175.559 176.117 -0.044 0.000 1.014 8 I CA -1.036 60.213 61.300 -0.086 0.000 1.093 8 I CB 1.570 39.448 38.000 -0.202 0.000 1.267 8 I HN 0.406 nan 8.210 nan 0.000 0.431 9 L N 7.693 128.892 121.223 -0.040 0.000 2.282 9 L HA 0.539 4.880 4.340 0.003 0.000 0.288 9 L C -0.652 176.201 176.870 -0.027 0.000 1.033 9 L CA -0.291 54.535 54.840 -0.022 0.000 0.807 9 L CB 1.542 43.593 42.059 -0.013 0.000 1.209 9 L HN 0.315 nan 8.230 nan 0.000 0.423 10 V N 6.113 126.017 119.914 -0.016 0.000 2.370 10 V HA 0.442 4.563 4.120 0.003 0.000 0.283 10 V C -0.424 175.671 176.094 0.002 0.000 1.023 10 V CA -0.611 61.683 62.300 -0.009 0.000 0.857 10 V CB 1.713 33.537 31.823 0.000 0.000 0.985 10 V HN 0.502 nan 8.190 nan 0.000 0.443 11 V N 4.587 124.504 119.914 0.004 0.000 2.284 11 V HA 0.555 4.677 4.120 0.003 0.000 0.274 11 V C -0.558 175.546 176.094 0.016 0.000 1.023 11 V CA -0.238 62.067 62.300 0.008 0.000 0.808 11 V CB 1.128 32.954 31.823 0.005 0.000 1.035 11 V HN 0.908 nan 8.190 nan 0.000 0.445 12 D N 2.491 122.902 120.400 0.019 0.000 2.736 12 D HA 0.218 4.860 4.640 0.003 0.000 0.223 12 D C -0.020 176.290 176.300 0.018 0.000 1.231 12 D CA -0.330 53.684 54.000 0.024 0.000 0.818 12 D CB 2.891 43.713 40.800 0.037 0.000 1.587 12 D HN 0.522 nan 8.370 nan 0.000 0.463 13 D N 0.372 120.781 120.400 0.015 0.000 2.349 13 D HA -0.076 4.566 4.640 0.003 0.000 0.215 13 D C 0.137 176.443 176.300 0.009 0.000 1.016 13 D CA -0.083 53.923 54.000 0.011 0.000 0.870 13 D CB 0.383 41.188 40.800 0.008 0.000 0.917 13 D HN 0.174 nan 8.370 nan 0.000 0.524 14 D N 0.971 121.378 120.400 0.012 0.000 2.422 14 D HA 0.273 4.915 4.640 0.003 0.000 0.227 14 D C 1.092 177.397 176.300 0.009 0.000 1.190 14 D CA -0.232 53.772 54.000 0.007 0.000 0.905 14 D CB 1.240 42.043 40.800 0.006 0.000 1.034 14 D HN 0.047 nan 8.370 nan 0.000 0.507 15 A N 3.097 125.921 122.820 0.006 0.000 1.902 15 A HA -0.170 4.151 4.320 0.003 0.000 0.217 15 A C 2.198 179.787 177.584 0.007 0.000 1.181 15 A CA 1.664 53.706 52.037 0.008 0.000 0.623 15 A CB -0.333 18.670 19.000 0.006 0.000 0.818 15 A HN 0.537 nan 8.150 nan 0.000 0.443 16 S N -0.710 114.990 115.700 0.001 0.000 2.356 16 S HA -0.150 4.322 4.470 0.003 0.000 0.223 16 S C 1.958 176.557 174.600 -0.002 0.000 1.032 16 S CA 1.553 59.752 58.200 -0.002 0.000 1.005 16 S CB -0.455 62.739 63.200 -0.010 0.000 0.867 16 S HN 0.510 nan 8.310 nan 0.000 0.449 17 L N 1.716 122.935 121.223 -0.006 0.000 2.083 17 L HA 0.124 4.465 4.340 0.003 0.000 0.209 17 L C 2.467 179.358 176.870 0.035 0.000 1.083 17 L CA 1.989 56.827 54.840 -0.003 0.000 0.752 17 L CB -0.988 41.062 42.059 -0.015 0.000 0.899 17 L HN 0.348 nan 8.230 nan 0.000 0.433 18 A N -0.754 122.086 122.820 0.033 0.000 1.933 18 A HA -0.240 4.082 4.320 0.003 0.000 0.218 18 A C 2.237 179.843 177.584 0.037 0.000 1.175 18 A CA 1.642 53.703 52.037 0.040 0.000 0.628 18 A CB -0.643 18.374 19.000 0.029 0.000 0.814 18 A HN 0.576 nan 8.150 nan 0.000 0.444 19 E N -0.288 119.929 120.200 0.027 0.000 2.072 19 E HA -0.196 4.155 4.350 0.003 0.000 0.191 19 E C 1.983 178.603 176.600 0.033 0.000 0.985 19 E CA 1.614 58.029 56.400 0.026 0.000 0.801 19 E CB -0.334 29.377 29.700 0.017 0.000 0.750 19 E HN 0.599 nan 8.360 nan 0.000 0.452 20 M N -0.202 119.418 119.600 0.034 0.000 2.117 20 M HA -0.143 4.339 4.480 0.003 0.000 0.262 20 M C 1.854 178.196 176.300 0.070 0.000 1.065 20 M CA 1.422 56.748 55.300 0.043 0.000 1.114 20 M CB -0.058 32.559 32.600 0.029 0.000 1.361 20 M HN 0.241 nan 8.290 nan 0.000 0.408 21 L N -0.444 120.832 121.223 0.088 0.000 2.083 21 L HA -0.205 4.137 4.340 0.003 0.000 0.209 21 L C 2.318 179.222 176.870 0.057 0.000 1.083 21 L CA 1.548 56.444 54.840 0.093 0.000 0.752 21 L CB -0.850 41.267 42.059 0.097 0.000 0.899 21 L HN 0.365 nan 8.230 nan 0.000 0.433 22 T N 0.074 114.657 114.554 0.048 0.000 2.708 22 T HA -0.151 4.201 4.350 0.003 0.000 0.266 22 T C 1.875 176.606 174.700 0.051 0.000 1.037 22 T CA 1.428 63.554 62.100 0.043 0.000 1.146 22 T CB -0.176 68.713 68.868 0.035 0.000 0.865 22 T HN 0.177 nan 8.240 nan 0.000 0.435 23 I N 0.660 121.258 120.570 0.047 0.000 2.179 23 I HA -0.151 4.021 4.170 0.003 0.000 0.242 23 I C 2.491 178.643 176.117 0.058 0.000 1.088 23 I CA 0.928 62.256 61.300 0.046 0.000 1.357 23 I CB -0.466 37.557 38.000 0.038 0.000 1.051 23 I HN 0.072 nan 8.210 nan 0.000 0.409 24 V N 0.924 120.877 119.914 0.065 0.000 2.295 24 V HA -0.266 3.855 4.120 0.003 0.000 0.246 24 V C 2.376 178.529 176.094 0.098 0.000 1.049 24 V CA 1.745 64.091 62.300 0.076 0.000 1.024 24 V CB -0.451 31.422 31.823 0.085 0.000 0.648 24 V HN 0.358 nan 8.190 nan 0.000 0.447 25 L N -0.744 120.540 121.223 0.101 0.000 2.093 25 L HA -0.154 4.188 4.340 0.003 0.000 0.208 25 L C 2.764 179.782 176.870 0.247 0.000 1.085 25 L CA 1.541 56.483 54.840 0.170 0.000 0.755 25 L CB -0.531 41.561 42.059 0.055 0.000 0.904 25 L HN 0.229 nan 8.230 nan 0.000 0.435 26 R N -0.241 120.346 120.500 0.146 0.000 2.096 26 R HA -0.105 4.237 4.340 0.003 0.000 0.235 26 R C 2.300 178.644 176.300 0.072 0.000 1.127 26 R CA 1.186 57.351 56.100 0.108 0.000 0.968 26 R CB -0.621 29.721 30.300 0.071 0.000 0.861 26 R HN 0.416 nan 8.270 nan 0.000 0.440 27 G N 0.778 109.620 108.800 0.070 0.000 2.471 27 G HA2 -0.192 3.769 3.960 0.003 0.000 0.219 27 G HA3 -0.192 3.769 3.960 0.003 0.000 0.219 27 G C 1.057 175.980 174.900 0.038 0.000 1.125 27 G CA 0.360 45.487 45.100 0.046 0.000 0.775 27 G HN 0.221 nan 8.290 nan 0.000 0.548 28 E N 0.026 120.271 120.200 0.075 0.000 2.463 28 E HA 0.200 4.552 4.350 0.003 0.000 0.193 28 E C 1.584 178.102 176.600 -0.137 0.000 1.041 28 E CA 0.458 56.883 56.400 0.041 0.000 0.879 28 E CB 0.327 30.137 29.700 0.183 0.000 0.997 28 E HN 0.410 nan 8.360 nan 0.000 0.478 29 G N 1.079 109.804 108.800 -0.126 0.000 2.144 29 G HA2 -0.245 3.717 3.960 0.003 0.000 0.218 29 G HA3 -0.245 3.717 3.960 0.003 0.000 0.218 29 G C -0.074 174.611 174.900 -0.359 0.000 0.988 29 G CA -0.253 44.691 45.100 -0.260 0.000 0.659 29 G HN 0.155 nan 8.290 nan 0.000 0.522 30 F N 0.655 120.604 119.950 -0.002 0.000 2.497 30 F HA 0.665 5.194 4.527 0.003 0.000 0.331 30 F C 0.397 176.197 175.800 -0.000 0.000 1.060 30 F CA -0.994 57.005 58.000 -0.003 0.000 0.989 30 F CB 1.114 40.111 39.000 -0.005 0.000 1.245 30 F HN -0.140 nan 8.300 nan 0.000 0.486 31 D N 0.024 120.553 120.400 0.216 0.000 2.163 31 D HA 0.432 5.073 4.640 0.003 0.000 0.248 31 D C -0.345 176.019 176.300 0.107 0.000 1.035 31 D CA 0.014 54.084 54.000 0.118 0.000 0.872 31 D CB 1.808 42.655 40.800 0.079 0.000 1.183 31 D HN 0.581 nan 8.370 nan 0.000 0.445 32 T N -1.909 112.685 114.554 0.068 0.000 2.909 32 T HA 0.818 5.170 4.350 0.003 0.000 0.299 32 T C -1.021 173.695 174.700 0.027 0.000 1.073 32 T CA -0.860 61.264 62.100 0.040 0.000 0.999 32 T CB 1.921 70.809 68.868 0.034 0.000 1.098 32 T HN 0.333 nan 8.240 nan 0.000 0.477 33 A N 1.753 124.582 122.820 0.015 0.000 2.435 33 A HA 0.849 5.171 4.320 0.003 0.000 0.304 33 A C -1.026 176.564 177.584 0.009 0.000 1.064 33 A CA -0.812 51.233 52.037 0.013 0.000 0.727 33 A CB 1.969 20.976 19.000 0.012 0.000 1.284 33 A HN 0.997 nan 8.150 nan 0.000 0.415 34 V N 2.036 121.956 119.914 0.010 0.000 2.680 34 V HA 0.681 4.803 4.120 0.003 0.000 0.309 34 V C -0.521 175.578 176.094 0.009 0.000 1.052 34 V CA -0.341 61.965 62.300 0.010 0.000 0.908 34 V CB 1.545 33.376 31.823 0.013 0.000 1.001 34 V HN 0.910 nan 8.190 nan 0.000 0.431 35 I N 0.307 120.882 120.570 0.008 0.000 2.769 35 I HA 0.859 5.030 4.170 0.003 0.000 0.298 35 I C 0.675 176.797 176.117 0.008 0.000 1.128 35 I CA -0.590 60.714 61.300 0.007 0.000 1.031 35 I CB 2.418 40.422 38.000 0.006 0.000 1.235 35 I HN 0.574 nan 8.210 nan 0.000 0.423 36 G N 1.920 110.724 108.800 0.008 0.000 3.159 36 G HA2 0.143 4.104 3.960 0.003 0.000 0.232 36 G HA3 0.143 4.104 3.960 0.003 0.000 0.232 36 G C -0.220 174.684 174.900 0.007 0.000 1.116 36 G CA 0.114 45.219 45.100 0.008 0.000 0.767 36 G HN 0.710 nan 8.290 nan 0.000 0.547 37 D N -0.653 119.750 120.400 0.006 0.000 2.646 37 D HA 0.347 4.989 4.640 0.003 0.000 0.245 37 D C 1.190 177.493 176.300 0.004 0.000 1.099 37 D CA -0.327 53.675 54.000 0.005 0.000 0.849 37 D CB 2.166 42.969 40.800 0.004 0.000 1.448 37 D HN -0.024 nan 8.370 nan 0.000 0.489 38 G N 1.480 110.282 108.800 0.004 0.000 2.432 38 G HA2 -0.252 3.709 3.960 0.003 0.000 0.219 38 G HA3 -0.252 3.709 3.960 0.003 0.000 0.219 38 G C 1.390 176.291 174.900 0.002 0.000 1.135 38 G CA 1.672 46.774 45.100 0.003 0.000 0.767 38 G HN 0.606 nan 8.290 nan 0.000 0.550 39 T N -0.182 114.374 114.554 0.002 0.000 2.881 39 T HA -0.137 4.215 4.350 0.003 0.000 0.270 39 T C 2.082 176.783 174.700 0.002 0.000 1.068 39 T CA 1.588 63.689 62.100 0.002 0.000 1.131 39 T CB -0.255 68.614 68.868 0.002 0.000 0.871 39 T HN 0.605 nan 8.240 nan 0.000 0.479 40 Q N 0.440 120.242 119.800 0.003 0.000 2.319 40 Q HA 0.547 4.889 4.340 0.003 0.000 0.202 40 Q C 2.217 178.219 176.000 0.003 0.000 0.896 40 Q CA 0.346 56.151 55.803 0.003 0.000 0.942 40 Q CB -0.175 28.565 28.738 0.003 0.000 1.083 40 Q HN 0.548 nan 8.270 nan 0.000 0.510 41 A N 1.655 124.476 122.820 0.002 0.000 1.902 41 A HA -0.152 4.170 4.320 0.003 0.000 0.217 41 A C 2.043 179.628 177.584 0.001 0.000 1.181 41 A CA 1.184 53.222 52.037 0.002 0.000 0.623 41 A CB -0.452 18.549 19.000 0.001 0.000 0.818 41 A HN 0.392 nan 8.150 nan 0.000 0.443 42 L N -0.181 121.043 121.223 0.001 0.000 2.046 42 L HA -0.100 4.241 4.340 0.003 0.000 0.208 42 L C 2.438 179.309 176.870 0.002 0.000 1.077 42 L CA 2.800 57.641 54.840 0.001 0.000 0.747 42 L CB -1.009 41.051 42.059 0.001 0.000 0.896 42 L HN 0.369 nan 8.230 nan 0.000 0.432 43 T N -0.161 114.394 114.554 0.002 0.000 2.788 43 T HA -0.118 4.234 4.350 0.003 0.000 0.268 43 T C 1.920 176.622 174.700 0.003 0.000 1.044 43 T CA 1.221 63.322 62.100 0.003 0.000 1.139 43 T CB -0.537 68.333 68.868 0.003 0.000 0.867 43 T HN 0.510 nan 8.240 nan 0.000 0.454 44 A N 1.058 123.880 122.820 0.003 0.000 1.902 44 A HA -0.046 4.276 4.320 0.003 0.000 0.217 44 A C 2.587 180.173 177.584 0.003 0.000 1.181 44 A CA 1.342 53.381 52.037 0.004 0.000 0.623 44 A CB -1.012 17.989 19.000 0.003 0.000 0.818 44 A HN 0.354 nan 8.150 nan 0.000 0.443 45 V N -0.070 119.845 119.914 0.002 0.000 2.358 45 V HA -0.260 3.862 4.120 0.003 0.000 0.246 45 V C 2.652 178.747 176.094 0.003 0.000 1.047 45 V CA 2.258 64.559 62.300 0.002 0.000 1.035 45 V CB -0.815 31.008 31.823 0.001 0.000 0.658 45 V HN 0.527 nan 8.190 nan 0.000 0.452 46 R N -0.150 120.352 120.500 0.003 0.000 2.075 46 R HA -0.179 4.162 4.340 0.003 0.000 0.232 46 R C 2.384 178.686 176.300 0.004 0.000 1.126 46 R CA 1.660 57.762 56.100 0.003 0.000 0.963 46 R CB -0.292 30.009 30.300 0.003 0.000 0.858 46 R HN 0.489 nan 8.270 nan 0.000 0.435 47 E N 1.201 121.404 120.200 0.005 0.000 2.028 47 E HA -0.102 4.250 4.350 0.003 0.000 0.191 47 E C 1.857 178.461 176.600 0.007 0.000 0.988 47 E CA 1.269 57.672 56.400 0.005 0.000 0.799 47 E CB -0.203 29.500 29.700 0.005 0.000 0.755 47 E HN 0.215 nan 8.360 nan 0.000 0.447 48 L N -0.271 120.957 121.223 0.007 0.000 2.141 48 L HA -0.001 4.340 4.340 0.003 0.000 0.209 48 L C 0.607 177.483 176.870 0.010 0.000 1.094 48 L CA 0.493 55.338 54.840 0.009 0.000 0.763 48 L CB -0.206 41.859 42.059 0.009 0.000 0.908 48 L HN 0.114 nan 8.230 nan 0.000 0.437 49 R N -0.781 119.724 120.500 0.008 0.000 3.264 49 R HA -0.115 4.227 4.340 0.003 0.000 0.251 49 R C -2.240 174.066 176.300 0.011 0.000 0.971 49 R CA 0.101 56.206 56.100 0.009 0.000 0.658 49 R CB -2.375 27.930 30.300 0.009 0.000 1.095 49 R HN 0.303 nan 8.270 nan 0.000 0.443 50 P HA 0.092 nan 4.420 nan 0.000 0.271 50 P C 0.443 177.748 177.300 0.008 0.000 1.218 50 P CA -0.232 62.873 63.100 0.009 0.000 0.780 50 P CB 0.701 32.400 31.700 -0.002 0.000 0.901 51 D N 0.680 121.089 120.400 0.015 0.000 2.178 51 D HA -0.014 4.628 4.640 0.003 0.000 0.202 51 D C 0.729 177.024 176.300 -0.007 0.000 0.974 51 D CA 1.329 55.339 54.000 0.016 0.000 0.841 51 D CB 0.331 41.160 40.800 0.048 0.000 0.953 51 D HN 0.260 nan 8.370 nan 0.000 0.478 52 L N -0.140 121.064 121.223 -0.031 0.000 2.465 52 L HA 0.347 4.688 4.340 0.003 0.000 0.257 52 L C -1.691 175.146 176.870 -0.055 0.000 0.988 52 L CA -0.663 54.146 54.840 -0.052 0.000 0.827 52 L CB 2.701 44.707 42.059 -0.089 0.000 1.397 52 L HN -0.375 nan 8.230 nan 0.000 0.410 53 V N 4.109 123.995 119.914 -0.046 0.000 2.495 53 V HA 0.456 4.578 4.120 0.003 0.000 0.298 53 V C -0.375 175.691 176.094 -0.047 0.000 1.031 53 V CA -0.487 61.789 62.300 -0.040 0.000 0.871 53 V CB 1.704 33.515 31.823 -0.021 0.000 0.988 53 V HN 0.525 nan 8.190 nan 0.000 0.432 54 L N 5.611 126.804 121.223 -0.050 0.000 2.265 54 L HA 0.546 4.888 4.340 0.003 0.000 0.289 54 L C -0.797 176.063 176.870 -0.016 0.000 1.033 54 L CA -0.464 54.348 54.840 -0.047 0.000 0.814 54 L CB 1.454 43.473 42.059 -0.066 0.000 1.203 54 L HN 0.449 nan 8.230 nan 0.000 0.423 55 L N 3.681 124.903 121.223 -0.003 0.000 2.349 55 L HA 0.440 4.782 4.340 0.003 0.000 0.278 55 L C -0.474 176.410 176.870 0.023 0.000 0.996 55 L CA -0.269 54.577 54.840 0.009 0.000 0.825 55 L CB 1.586 43.649 42.059 0.006 0.000 1.243 55 L HN 0.400 nan 8.230 nan 0.000 0.412 56 D N 2.850 123.267 120.400 0.027 0.000 2.389 56 D HA 0.048 4.689 4.640 0.003 0.000 0.247 56 D C 0.947 177.261 176.300 0.024 0.000 1.128 56 D CA 0.008 54.029 54.000 0.035 0.000 0.884 56 D CB 1.125 41.945 40.800 0.034 0.000 1.194 56 D HN 0.589 nan 8.370 nan 0.000 0.441 57 L N 3.855 125.092 121.223 0.023 0.000 2.056 57 L HA 0.070 4.412 4.340 0.003 0.000 0.207 57 L C 0.506 177.379 176.870 0.006 0.000 1.078 57 L CA 1.374 56.220 54.840 0.010 0.000 0.749 57 L CB -0.138 41.923 42.059 0.003 0.000 0.901 57 L HN 0.541 nan 8.230 nan 0.000 0.433 58 M N 0.791 120.396 119.600 0.009 0.000 2.101 58 M HA 0.396 4.878 4.480 0.003 0.000 0.340 58 M C -0.959 175.346 176.300 0.007 0.000 1.057 58 M CA -0.051 55.252 55.300 0.005 0.000 0.984 58 M CB 1.305 33.908 32.600 0.004 0.000 1.560 58 M HN -0.035 nan 8.290 nan 0.000 0.435 59 L N 4.100 125.326 121.223 0.005 0.000 2.359 59 L HA 0.704 5.046 4.340 0.003 0.000 0.256 59 L C -2.191 174.681 176.870 0.003 0.000 1.026 59 L CA -1.797 53.046 54.840 0.005 0.000 0.828 59 L CB 2.937 45.000 42.059 0.006 0.000 1.406 59 L HN 0.434 nan 8.230 nan 0.000 0.413 60 P HA 0.271 nan 4.420 nan 0.000 0.276 60 P C 0.407 177.708 177.300 0.002 0.000 1.261 60 P CA 0.354 63.456 63.100 0.002 0.000 0.800 60 P CB 1.195 32.897 31.700 0.003 0.000 1.066 61 G N 0.556 109.357 108.800 0.002 0.000 4.236 61 G HA2 -0.259 3.702 3.960 0.003 0.000 0.222 61 G HA3 -0.259 3.702 3.960 0.003 0.000 0.222 61 G C 0.092 174.992 174.900 0.001 0.000 1.354 61 G CA 1.025 46.125 45.100 0.001 0.000 0.966 61 G HN 0.840 nan 8.290 nan 0.000 0.624 62 M N -0.222 119.379 119.600 0.001 0.000 2.534 62 M HA 0.584 5.066 4.480 0.003 0.000 0.280 62 M C -0.622 175.678 176.300 0.001 0.000 1.217 62 M CA -0.572 54.728 55.300 0.000 0.000 0.893 62 M CB 1.617 34.217 32.600 0.000 0.000 1.730 62 M HN 0.542 nan 8.290 nan 0.000 0.483 63 N N 1.109 119.809 118.700 -0.000 0.000 2.347 63 N HA 0.405 5.147 4.740 0.003 0.000 0.253 63 N C 0.940 176.450 175.510 -0.000 0.000 1.274 63 N CA 0.272 53.322 53.050 -0.000 0.000 0.941 63 N CB 0.226 38.711 38.487 -0.003 0.000 1.200 63 N HN 0.878 nan 8.380 nan 0.000 0.514 64 G N -0.267 108.533 108.800 0.001 0.000 2.432 64 G HA2 -0.162 3.800 3.960 0.003 0.000 0.219 64 G HA3 -0.162 3.800 3.960 0.003 0.000 0.219 64 G C 1.254 176.154 174.900 -0.001 0.000 1.135 64 G CA 0.642 45.743 45.100 0.002 0.000 0.767 64 G HN 0.579 nan 8.290 nan 0.000 0.550 65 I N 1.457 122.025 120.570 -0.004 0.000 2.179 65 I HA -0.105 4.067 4.170 0.003 0.000 0.242 65 I C 2.180 178.295 176.117 -0.004 0.000 1.088 65 I CA 1.321 62.617 61.300 -0.006 0.000 1.357 65 I CB -0.828 37.167 38.000 -0.010 0.000 1.051 65 I HN 0.093 nan 8.210 nan 0.000 0.409 66 D N 0.972 121.370 120.400 -0.003 0.000 2.117 66 D HA -0.109 4.533 4.640 0.003 0.000 0.197 66 D C 2.422 178.721 176.300 -0.001 0.000 0.987 66 D CA 0.975 54.973 54.000 -0.002 0.000 0.829 66 D CB -0.126 40.672 40.800 -0.002 0.000 0.961 66 D HN 0.133 nan 8.370 nan 0.000 0.460 67 V N 0.542 120.456 119.914 -0.000 0.000 2.343 67 V HA -0.246 3.875 4.120 0.003 0.000 0.247 67 V C 2.735 178.829 176.094 0.000 0.000 1.051 67 V CA 1.227 63.527 62.300 0.000 0.000 1.036 67 V CB -0.533 31.290 31.823 0.001 0.000 0.654 67 V HN 0.327 nan 8.190 nan 0.000 0.451 68 C N 0.231 119.531 119.300 0.000 0.000 2.429 68 C HA -0.134 4.328 4.460 0.003 0.000 0.277 68 C C 3.051 178.041 174.990 0.000 0.000 1.262 68 C CA 1.065 60.083 59.018 0.001 0.000 1.733 68 C CB -1.074 26.667 27.740 0.001 0.000 2.010 68 C HN 0.499 nan 8.230 nan 0.000 0.483 69 R N -0.111 120.388 120.500 -0.000 0.000 2.073 69 R HA -0.100 4.241 4.340 0.003 0.000 0.234 69 R C 2.063 178.363 176.300 -0.000 0.000 1.134 69 R CA 1.720 57.819 56.100 -0.001 0.000 0.952 69 R CB -0.632 29.667 30.300 -0.001 0.000 0.850 69 R HN 0.465 nan 8.270 nan 0.000 0.433 70 V N 1.821 121.735 119.914 -0.000 0.000 2.343 70 V HA -0.230 3.892 4.120 0.003 0.000 0.247 70 V C 2.394 178.488 176.094 0.000 0.000 1.051 70 V CA 1.620 63.920 62.300 0.000 0.000 1.036 70 V CB -0.457 31.367 31.823 0.000 0.000 0.654 70 V HN 0.292 nan 8.190 nan 0.000 0.451 71 L N -0.899 120.324 121.223 0.000 0.000 2.083 71 L HA -0.123 4.219 4.340 0.003 0.000 0.209 71 L C 2.846 179.716 176.870 0.000 0.000 1.083 71 L CA 1.243 56.083 54.840 0.000 0.000 0.752 71 L CB -0.664 41.395 42.059 -0.000 0.000 0.899 71 L HN 0.218 nan 8.230 nan 0.000 0.433 72 R N 0.345 120.845 120.500 0.000 0.000 2.096 72 R HA -0.075 4.267 4.340 0.003 0.000 0.235 72 R C 2.289 178.590 176.300 0.001 0.000 1.127 72 R CA 1.425 57.526 56.100 0.001 0.000 0.968 72 R CB -0.732 29.568 30.300 0.001 0.000 0.861 72 R HN 0.346 nan 8.270 nan 0.000 0.440 73 A N 0.720 123.540 122.820 0.001 0.000 1.933 73 A HA -0.208 4.114 4.320 0.003 0.000 0.218 73 A C 1.919 179.504 177.584 0.001 0.000 1.175 73 A CA 1.926 53.964 52.037 0.001 0.000 0.628 73 A CB -0.465 18.535 19.000 0.000 0.000 0.814 73 A HN 0.342 nan 8.150 nan 0.000 0.444 74 D N -0.719 119.681 120.400 0.001 0.000 2.103 74 D HA -0.017 4.624 4.640 0.003 0.000 0.199 74 D C 1.028 177.328 176.300 0.001 0.000 0.978 74 D CA 1.679 55.680 54.000 0.001 0.000 0.829 74 D CB 0.064 40.865 40.800 0.001 0.000 0.981 74 D HN 0.540 nan 8.370 nan 0.000 0.464 75 S N -3.221 112.479 115.700 0.001 0.000 2.672 75 S HA 0.548 5.020 4.470 0.003 0.000 0.271 75 S C 0.566 175.167 174.600 0.001 0.000 1.171 75 S CA -0.422 57.778 58.200 0.001 0.000 0.817 75 S CB 0.994 64.195 63.200 0.001 0.000 1.150 75 S HN 0.059 nan 8.310 nan 0.000 0.478 76 G N 0.021 108.821 108.800 0.001 0.000 3.448 76 G HA2 0.397 4.359 3.960 0.003 0.000 0.261 76 G HA3 0.397 4.359 3.960 0.003 0.000 0.261 76 G C 0.210 175.110 174.900 -0.000 0.000 1.173 76 G CA 0.206 45.306 45.100 0.001 0.000 0.835 76 G HN 0.874 nan 8.290 nan 0.000 0.534 77 V N 1.837 121.751 119.914 -0.001 0.000 2.673 77 V HA 0.242 4.364 4.120 0.003 0.000 0.303 77 V C -1.879 174.212 176.094 -0.006 0.000 1.046 77 V CA -1.584 60.714 62.300 -0.003 0.000 1.126 77 V CB 1.420 33.241 31.823 -0.003 0.000 0.934 77 V HN 0.076 nan 8.190 nan 0.000 0.487 78 P HA 0.333 nan 4.420 nan 0.000 0.271 78 P C -0.832 176.457 177.300 -0.018 0.000 1.220 78 P CA 0.328 63.420 63.100 -0.014 0.000 0.768 78 P CB 0.443 32.131 31.700 -0.019 0.000 0.848 79 I N 3.043 123.605 120.570 -0.013 0.000 2.436 79 I HA 0.310 4.482 4.170 0.003 0.000 0.289 79 I C -0.413 175.699 176.117 -0.009 0.000 1.010 79 I CA -0.892 60.401 61.300 -0.012 0.000 1.098 79 I CB 2.186 40.184 38.000 -0.002 0.000 1.266 79 I HN -0.039 nan 8.210 nan 0.000 0.434 80 V N 6.335 126.238 119.914 -0.019 0.000 2.487 80 V HA 0.447 4.569 4.120 0.003 0.000 0.298 80 V C 0.151 176.249 176.094 0.007 0.000 1.028 80 V CA -0.728 61.564 62.300 -0.013 0.000 0.860 80 V CB 1.691 33.480 31.823 -0.056 0.000 0.991 80 V HN 0.580 nan 8.190 nan 0.000 0.427 81 M N 5.309 124.942 119.600 0.055 0.000 2.250 81 M HA 0.498 4.980 4.480 0.003 0.000 0.344 81 M C -0.610 175.744 176.300 0.090 0.000 1.150 81 M CA -0.197 55.145 55.300 0.069 0.000 1.147 81 M CB 0.955 33.604 32.600 0.081 0.000 1.498 81 M HN 0.389 nan 8.290 nan 0.000 0.461 82 L N 1.620 122.889 121.223 0.076 0.000 2.298 82 L HA 0.497 4.839 4.340 0.003 0.000 0.284 82 L C 0.128 177.059 176.870 0.102 0.000 1.013 82 L CA -0.303 54.599 54.840 0.104 0.000 0.824 82 L CB 1.733 43.855 42.059 0.105 0.000 1.221 82 L HN 0.740 nan 8.230 nan 0.000 0.418 83 T N 2.537 117.166 114.554 0.126 0.000 2.921 83 T HA 0.721 5.072 4.350 0.003 0.000 0.297 83 T C -0.491 174.259 174.700 0.083 0.000 1.013 83 T CA -0.354 61.796 62.100 0.083 0.000 0.990 83 T CB 1.405 70.299 68.868 0.044 0.000 1.023 83 T HN 0.614 nan 8.240 nan 0.000 0.447 84 A N 3.798 126.648 122.820 0.051 0.000 2.322 84 A HA 0.476 4.797 4.320 0.003 0.000 0.269 84 A C 1.528 179.129 177.584 0.028 0.000 1.094 84 A CA -0.422 51.639 52.037 0.040 0.000 0.807 84 A CB 0.484 19.498 19.000 0.023 0.000 1.047 84 A HN 1.046 nan 8.150 nan 0.000 0.487 85 K N 0.376 120.793 120.400 0.027 0.000 2.097 85 K HA -0.163 4.159 4.320 0.003 0.000 0.206 85 K C 1.550 178.155 176.600 0.008 0.000 1.049 85 K CA 2.203 58.502 56.287 0.020 0.000 0.933 85 K CB -0.484 32.029 32.500 0.021 0.000 0.717 85 K HN 0.833 nan 8.250 nan 0.000 0.442 86 T N -0.316 114.241 114.554 0.006 0.000 2.881 86 T HA -0.094 4.258 4.350 0.003 0.000 0.270 86 T C 0.309 175.007 174.700 -0.002 0.000 1.068 86 T CA 0.574 62.675 62.100 0.001 0.000 1.131 86 T CB -0.483 68.385 68.868 0.000 0.000 0.871 86 T HN 0.153 nan 8.240 nan 0.000 0.479 87 D N 2.783 123.182 120.400 -0.002 0.000 2.531 87 D HA 0.074 4.716 4.640 0.003 0.000 0.239 87 D C 1.628 177.920 176.300 -0.013 0.000 1.144 87 D CA 0.671 54.667 54.000 -0.006 0.000 0.869 87 D CB 1.287 42.083 40.800 -0.007 0.000 1.160 87 D HN 0.472 nan 8.370 nan 0.000 0.484 88 T N -0.646 113.901 114.554 -0.012 0.000 2.777 88 T HA -0.081 4.270 4.350 0.003 0.000 0.266 88 T C 1.102 175.789 174.700 -0.020 0.000 1.040 88 T CA 0.335 62.426 62.100 -0.014 0.000 1.141 88 T CB -0.169 68.692 68.868 -0.011 0.000 0.868 88 T HN 0.147 nan 8.240 nan 0.000 0.444 89 V N 2.716 122.617 119.914 -0.022 0.000 2.740 89 V HA 0.194 4.316 4.120 0.003 0.000 0.303 89 V C 0.384 176.453 176.094 -0.042 0.000 1.054 89 V CA -0.470 61.814 62.300 -0.028 0.000 1.106 89 V CB 0.629 32.437 31.823 -0.024 0.000 0.957 89 V HN 0.522 nan 8.190 nan 0.000 0.486 90 D N 2.690 123.061 120.400 -0.048 0.000 2.348 90 D HA 0.152 4.793 4.640 0.003 0.000 0.253 90 D C 0.693 176.937 176.300 -0.094 0.000 1.161 90 D CA -0.031 53.927 54.000 -0.070 0.000 0.876 90 D CB 1.672 42.436 40.800 -0.060 0.000 1.160 90 D HN 0.262 nan 8.370 nan 0.000 0.459 91 V N 4.177 124.000 119.914 -0.151 0.000 2.490 91 V HA -0.190 3.932 4.120 0.003 0.000 0.250 91 V C 1.790 177.778 176.094 -0.175 0.000 1.061 91 V CA 1.555 63.736 62.300 -0.198 0.000 1.064 91 V CB -0.015 31.580 31.823 -0.380 0.000 0.670 91 V HN 0.636 nan 8.190 nan 0.000 0.461 92 V N -0.125 119.690 119.914 -0.164 0.000 2.720 92 V HA -0.234 3.888 4.120 0.003 0.000 0.256 92 V C 2.330 178.391 176.094 -0.055 0.000 1.082 92 V CA 1.709 63.948 62.300 -0.102 0.000 1.101 92 V CB -0.741 31.035 31.823 -0.078 0.000 0.693 92 V HN 0.481 nan 8.190 nan 0.000 0.479 93 L N 0.746 121.936 121.223 -0.054 0.000 2.083 93 L HA -0.095 4.247 4.340 0.003 0.000 0.209 93 L C 2.651 179.506 176.870 -0.026 0.000 1.083 93 L CA 1.805 56.625 54.840 -0.033 0.000 0.752 93 L CB -1.087 40.953 42.059 -0.032 0.000 0.899 93 L HN 0.490 nan 8.230 nan 0.000 0.433 94 G N -0.052 108.729 108.800 -0.032 0.000 2.418 94 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 94 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 94 G C 1.618 176.517 174.900 -0.002 0.000 1.158 94 G CA 0.325 45.415 45.100 -0.016 0.000 0.771 94 G HN 0.215 nan 8.290 nan 0.000 0.545 95 L N 0.155 121.377 121.223 -0.001 0.000 2.083 95 L HA -0.043 4.299 4.340 0.003 0.000 0.209 95 L C 2.784 179.661 176.870 0.011 0.000 1.083 95 L CA 1.169 56.021 54.840 0.020 0.000 0.752 95 L CB -0.421 41.660 42.059 0.037 0.000 0.899 95 L HN 0.335 nan 8.230 nan 0.000 0.433 96 E N -0.474 119.726 120.200 0.000 0.000 2.274 96 E HA -0.095 4.257 4.350 0.003 0.000 0.194 96 E C 1.884 178.483 176.600 -0.001 0.000 0.996 96 E CA 0.816 57.216 56.400 -0.001 0.000 0.840 96 E CB 0.082 29.779 29.700 -0.006 0.000 0.772 96 E HN 0.314 nan 8.360 nan 0.000 0.491 97 S N -0.641 115.058 115.700 -0.001 0.000 2.593 97 S HA 0.155 4.627 4.470 0.003 0.000 0.217 97 S C 1.223 175.824 174.600 0.002 0.000 0.966 97 S CA 0.494 58.694 58.200 -0.001 0.000 0.914 97 S CB 0.834 64.033 63.200 -0.003 0.000 0.776 97 S HN 0.502 nan 8.310 nan 0.000 0.523 98 G N 0.911 109.713 108.800 0.005 0.000 2.192 98 G HA2 -0.094 3.868 3.960 0.003 0.000 0.193 98 G HA3 -0.094 3.868 3.960 0.003 0.000 0.193 98 G C 0.150 175.056 174.900 0.009 0.000 0.999 98 G CA -0.309 44.795 45.100 0.006 0.000 0.659 98 G HN 0.752 nan 8.290 nan 0.000 0.503 99 A N 0.126 122.954 122.820 0.014 0.000 2.407 99 A HA 0.590 4.912 4.320 0.003 0.000 0.248 99 A C 0.852 178.452 177.584 0.027 0.000 1.082 99 A CA 0.986 53.035 52.037 0.020 0.000 0.785 99 A CB 0.307 19.325 19.000 0.029 0.000 1.020 99 A HN 0.257 nan 8.150 nan 0.000 0.489 100 D N -0.466 119.945 120.400 0.020 0.000 2.333 100 D HA 0.167 4.809 4.640 0.003 0.000 0.208 100 D C -0.074 176.239 176.300 0.022 0.000 0.984 100 D CA 0.915 54.925 54.000 0.016 0.000 0.873 100 D CB 0.383 41.182 40.800 -0.000 0.000 0.935 100 D HN 0.562 nan 8.370 nan 0.000 0.521 101 D N -1.871 118.553 120.400 0.039 0.000 2.738 101 D HA 0.171 4.813 4.640 0.003 0.000 0.308 101 D C -1.751 174.615 176.300 0.109 0.000 1.311 101 D CA -0.766 53.252 54.000 0.030 0.000 0.799 101 D CB 1.087 41.853 40.800 -0.057 0.000 1.332 101 D HN -0.028 nan 8.370 nan 0.000 0.441 102 Y N -0.607 119.677 120.300 -0.027 0.000 2.609 102 Y HA 0.769 5.320 4.550 0.001 0.000 0.336 102 Y C -1.787 174.096 175.900 -0.028 0.000 1.129 102 Y CA -1.149 56.936 58.100 -0.024 0.000 1.040 102 Y CB 1.283 39.736 38.460 -0.010 0.000 1.310 102 Y HN 0.377 nan 8.280 nan 0.000 0.460 103 I N 3.884 124.482 120.570 0.047 0.000 2.656 103 I HA 0.412 4.584 4.170 0.003 0.000 0.292 103 I C -1.318 174.894 176.117 0.158 0.000 1.144 103 I CA -1.211 60.074 61.300 -0.024 0.000 1.038 103 I CB 1.691 39.613 38.000 -0.130 0.000 1.244 103 I HN 0.724 nan 8.210 nan 0.000 0.420 104 M N 5.811 125.516 119.600 0.174 0.000 2.243 104 M HA 0.304 4.786 4.480 0.003 0.000 0.341 104 M C -0.420 176.018 176.300 0.230 0.000 1.130 104 M CA 0.223 55.643 55.300 0.199 0.000 1.162 104 M CB 0.355 33.053 32.600 0.165 0.000 1.497 104 M HN 0.476 nan 8.290 nan 0.000 0.456 105 K N 2.935 123.440 120.400 0.176 0.000 2.164 105 K HA 0.549 4.870 4.320 0.003 0.000 0.258 105 K C -2.194 174.430 176.600 0.040 0.000 0.951 105 K CA -1.460 54.895 56.287 0.114 0.000 0.844 105 K CB 1.351 33.900 32.500 0.081 0.000 1.099 105 K HN 0.425 nan 8.250 nan 0.000 0.435 106 P HA 0.231 nan 4.420 nan 0.000 0.278 106 P C -1.067 176.199 177.300 -0.057 0.000 1.258 106 P CA -0.403 62.616 63.100 -0.135 0.000 0.811 106 P CB 0.459 32.056 31.700 -0.171 0.000 1.063 107 F N -1.840 118.113 119.950 0.006 0.000 2.611 107 F HA 0.657 5.185 4.527 0.002 0.000 0.324 107 F C -0.253 175.547 175.800 -0.000 0.000 1.061 107 F CA -1.755 56.246 58.000 0.002 0.000 0.954 107 F CB 1.078 40.077 39.000 -0.002 0.000 1.301 107 F HN 0.016 nan 8.300 nan 0.000 0.482 108 K N 2.015 122.619 120.400 0.339 0.000 2.234 108 K HA 0.296 4.618 4.320 0.003 0.000 0.282 108 K C -2.117 174.686 176.600 0.339 0.000 1.039 108 K CA -1.444 54.984 56.287 0.235 0.000 0.928 108 K CB 1.422 33.994 32.500 0.120 0.000 1.039 108 K HN 0.326 nan 8.250 nan 0.000 0.470 109 P HA -0.171 nan 4.420 nan 0.000 0.216 109 P C 0.808 178.169 177.300 0.102 0.000 1.150 109 P CA 1.227 64.478 63.100 0.251 0.000 0.837 109 P CB 0.297 32.104 31.700 0.179 0.000 0.786 110 K N -0.147 120.301 120.400 0.080 0.000 2.097 110 K HA -0.165 4.156 4.320 0.003 0.000 0.206 110 K C 1.963 178.570 176.600 0.012 0.000 1.049 110 K CA 1.320 57.632 56.287 0.041 0.000 0.933 110 K CB -0.150 32.373 32.500 0.038 0.000 0.717 110 K HN 0.211 nan 8.250 nan 0.000 0.442 111 E N 0.677 120.886 120.200 0.016 0.000 2.077 111 E HA -0.214 4.138 4.350 0.003 0.000 0.193 111 E C 2.113 178.658 176.600 -0.091 0.000 0.989 111 E CA 0.969 57.357 56.400 -0.021 0.000 0.800 111 E CB -0.124 29.578 29.700 0.004 0.000 0.746 111 E HN 0.244 nan 8.360 nan 0.000 0.452 112 L N 0.929 122.055 121.223 -0.161 0.000 2.046 112 L HA -0.167 4.174 4.340 0.003 0.000 0.208 112 L C 2.308 179.050 176.870 -0.213 0.000 1.077 112 L CA 1.015 55.658 54.840 -0.328 0.000 0.747 112 L CB -0.057 41.582 42.059 -0.700 0.000 0.896 112 L HN -0.066 nan 8.230 nan 0.000 0.432 113 V N 0.261 120.104 119.914 -0.118 0.000 2.407 113 V HA -0.271 3.851 4.120 0.003 0.000 0.248 113 V C 2.816 178.887 176.094 -0.039 0.000 1.055 113 V CA 1.624 63.887 62.300 -0.060 0.000 1.049 113 V CB -1.068 30.768 31.823 0.021 0.000 0.662 113 V HN 0.625 nan 8.190 nan 0.000 0.455 114 A N -0.178 122.619 122.820 -0.039 0.000 1.898 114 A HA -0.229 4.093 4.320 0.003 0.000 0.216 114 A C 2.395 179.949 177.584 -0.049 0.000 1.181 114 A CA 1.911 53.932 52.037 -0.027 0.000 0.620 114 A CB -0.520 18.465 19.000 -0.024 0.000 0.819 114 A HN 0.460 nan 8.150 nan 0.000 0.442 115 R N -0.602 119.846 120.500 -0.086 0.000 2.092 115 R HA -0.066 4.276 4.340 0.003 0.000 0.231 115 R C 1.942 178.180 176.300 -0.103 0.000 1.119 115 R CA 1.444 57.483 56.100 -0.103 0.000 0.970 115 R CB -0.313 29.903 30.300 -0.140 0.000 0.864 115 R HN 0.326 nan 8.270 nan 0.000 0.440 116 V N 0.916 120.754 119.914 -0.126 0.000 2.295 116 V HA -0.238 3.884 4.120 0.003 0.000 0.246 116 V C 2.321 178.368 176.094 -0.078 0.000 1.049 116 V CA 1.811 64.025 62.300 -0.143 0.000 1.024 116 V CB -0.437 31.244 31.823 -0.236 0.000 0.648 116 V HN 0.373 nan 8.190 nan 0.000 0.447 117 R N 0.025 120.511 120.500 -0.023 0.000 2.120 117 R HA -0.112 4.230 4.340 0.003 0.000 0.234 117 R C 2.361 178.671 176.300 0.017 0.000 1.123 117 R CA 1.402 57.530 56.100 0.046 0.000 0.975 117 R CB -0.551 29.797 30.300 0.079 0.000 0.866 117 R HN 0.547 nan 8.270 nan 0.000 0.446 118 A N 1.142 123.954 122.820 -0.012 0.000 1.930 118 A HA -0.096 4.226 4.320 0.003 0.000 0.217 118 A C 1.920 179.492 177.584 -0.020 0.000 1.175 118 A CA 0.985 53.012 52.037 -0.018 0.000 0.627 118 A CB -0.095 18.886 19.000 -0.032 0.000 0.815 118 A HN 0.075 nan 8.150 nan 0.000 0.443 119 R N -0.607 119.874 120.500 -0.032 0.000 2.297 119 R HA 0.248 4.590 4.340 0.003 0.000 0.197 119 R C 0.023 176.312 176.300 -0.019 0.000 0.943 119 R CA -0.099 55.982 56.100 -0.030 0.000 1.038 119 R CB -0.804 29.469 30.300 -0.045 0.000 0.957 119 R HN 0.449 nan 8.270 nan 0.000 0.484 120 L N 2.106 123.324 121.223 -0.008 0.000 2.455 120 L HA 0.039 4.381 4.340 0.003 0.000 0.272 120 L C 0.771 177.648 176.870 0.012 0.000 1.174 120 L CA 0.071 54.917 54.840 0.010 0.000 0.869 120 L CB 0.194 42.279 42.059 0.044 0.000 1.130 120 L HN 0.119 nan 8.230 nan 0.000 0.474 121 R N 0.000 120.507 120.500 0.012 0.000 2.786 121 R HA 0.000 4.342 4.340 0.003 0.000 0.208 121 R CA 0.000 56.105 56.100 0.009 0.000 0.921 121 R CB 0.000 30.307 30.300 0.012 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535