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_A DATA FIRST_RESID 4 DATA SEQUENCE MRQRILVVDD DASLAEMLTI VLRGEGFDTA VIGDGTQALT AVRELRPDLV DATA SEQUENCE LLDLMLPGMN GIDVCRVLRA DSGVPIVMLT AKTDTVDVVL GLESGADDYI DATA SEQUENCE MKPFKPKELV ARVRARL 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 0.000 176.300 176.300 -0.000 0.000 1.140 4 M CA 0.000 55.300 55.300 0.001 0.000 0.988 4 M CB 0.000 32.605 32.600 0.008 0.000 1.302 5 R N 1.947 122.447 120.500 0.000 0.000 2.615 5 R HA 0.570 4.934 4.340 0.040 0.000 0.270 5 R C -0.708 175.617 176.300 0.042 0.000 1.081 5 R CA -0.814 55.283 56.100 -0.005 0.000 1.154 5 R CB 0.337 30.624 30.300 -0.021 0.000 1.063 5 R HN 0.712 nan 8.270 nan 0.000 0.519 6 Q N 0.712 120.558 119.800 0.076 0.000 2.373 6 Q HA 0.122 4.486 4.340 0.040 0.000 0.255 6 Q C -0.438 175.709 176.000 0.245 0.000 0.980 6 Q CA 0.132 56.046 55.803 0.186 0.000 0.882 6 Q CB 1.034 29.950 28.738 0.297 0.000 1.249 6 Q HN 0.374 nan 8.270 nan 0.000 0.438 7 R N 2.018 122.606 120.500 0.148 0.000 2.494 7 R HA 0.482 4.846 4.340 0.040 0.000 0.305 7 R C -1.449 174.862 176.300 0.020 0.000 0.959 7 R CA -0.714 55.440 56.100 0.091 0.000 0.864 7 R CB 0.837 31.168 30.300 0.052 0.000 1.159 7 R HN 0.474 nan 8.270 nan 0.000 0.446 8 I N 4.532 125.085 120.570 -0.028 0.000 2.406 8 I HA 0.251 4.445 4.170 0.040 0.000 0.290 8 I C -0.878 175.205 176.117 -0.057 0.000 0.999 8 I CA -0.676 60.562 61.300 -0.103 0.000 1.124 8 I CB 1.759 39.610 38.000 -0.249 0.000 1.289 8 I HN 0.441 nan 8.210 nan 0.000 0.441 9 L N 8.370 129.565 121.223 -0.047 0.000 2.275 9 L HA 0.635 4.999 4.340 0.040 0.000 0.288 9 L C -0.818 176.033 176.870 -0.032 0.000 1.046 9 L CA -0.176 54.648 54.840 -0.028 0.000 0.805 9 L CB 1.270 43.319 42.059 -0.017 0.000 1.193 9 L HN 0.335 nan 8.230 nan 0.000 0.426 10 V N 6.050 125.951 119.914 -0.020 0.000 2.398 10 V HA 0.433 4.577 4.120 0.040 0.000 0.286 10 V C -0.364 175.729 176.094 -0.000 0.000 1.026 10 V CA -0.621 61.672 62.300 -0.013 0.000 0.868 10 V CB 1.657 33.478 31.823 -0.003 0.000 0.982 10 V HN 0.533 nan 8.190 nan 0.000 0.443 11 V N 4.142 124.058 119.914 0.003 0.000 2.266 11 V HA 0.539 4.683 4.120 0.040 0.000 0.271 11 V C -0.555 175.548 176.094 0.015 0.000 1.032 11 V CA -0.263 62.041 62.300 0.007 0.000 0.806 11 V CB 0.958 32.783 31.823 0.004 0.000 1.052 11 V HN 0.895 nan 8.190 nan 0.000 0.449 12 D N 2.444 122.856 120.400 0.019 0.000 2.859 12 D HA 0.217 4.881 4.640 0.040 0.000 0.223 12 D C 0.111 176.422 176.300 0.019 0.000 1.218 12 D CA -0.332 53.683 54.000 0.025 0.000 0.850 12 D CB 2.861 43.685 40.800 0.040 0.000 1.656 12 D HN 0.508 nan 8.370 nan 0.000 0.484 13 D N 0.650 121.059 120.400 0.016 0.000 2.363 13 D HA -0.100 4.564 4.640 0.040 0.000 0.220 13 D C 0.198 176.504 176.300 0.010 0.000 0.994 13 D CA 0.070 54.077 54.000 0.011 0.000 0.890 13 D CB 0.263 41.068 40.800 0.008 0.000 0.906 13 D HN 0.190 nan 8.370 nan 0.000 0.530 14 D N 0.669 121.076 120.400 0.013 0.000 2.422 14 D HA 0.295 4.959 4.640 0.040 0.000 0.227 14 D C 1.006 177.312 176.300 0.011 0.000 1.190 14 D CA -0.201 53.804 54.000 0.008 0.000 0.905 14 D CB 1.297 42.101 40.800 0.006 0.000 1.034 14 D HN 0.045 nan 8.370 nan 0.000 0.507 15 A N 3.063 125.888 122.820 0.008 0.000 1.902 15 A HA -0.168 4.176 4.320 0.040 0.000 0.217 15 A C 2.192 179.782 177.584 0.009 0.000 1.181 15 A CA 1.649 53.691 52.037 0.009 0.000 0.623 15 A CB -0.275 18.729 19.000 0.007 0.000 0.818 15 A HN 0.535 nan 8.150 nan 0.000 0.443 16 S N -0.696 115.006 115.700 0.004 0.000 2.356 16 S HA -0.144 4.350 4.470 0.040 0.000 0.223 16 S C 1.962 176.565 174.600 0.004 0.000 1.032 16 S CA 1.510 59.711 58.200 0.001 0.000 1.005 16 S CB -0.459 62.736 63.200 -0.008 0.000 0.867 16 S HN 0.501 nan 8.310 nan 0.000 0.449 17 L N 1.677 122.901 121.223 0.001 0.000 2.083 17 L HA 0.116 4.480 4.340 0.040 0.000 0.209 17 L C 2.487 179.387 176.870 0.050 0.000 1.083 17 L CA 1.941 56.786 54.840 0.009 0.000 0.752 17 L CB -0.924 41.132 42.059 -0.004 0.000 0.899 17 L HN 0.360 nan 8.230 nan 0.000 0.433 18 A N -0.842 122.004 122.820 0.042 0.000 1.930 18 A HA -0.221 4.122 4.320 0.040 0.000 0.217 18 A C 2.220 179.828 177.584 0.040 0.000 1.175 18 A CA 1.598 53.662 52.037 0.045 0.000 0.627 18 A CB -0.619 18.400 19.000 0.032 0.000 0.815 18 A HN 0.536 nan 8.150 nan 0.000 0.443 19 E N -0.240 119.978 120.200 0.031 0.000 2.072 19 E HA -0.174 4.200 4.350 0.040 0.000 0.191 19 E C 1.955 178.577 176.600 0.037 0.000 0.985 19 E CA 1.585 58.002 56.400 0.028 0.000 0.801 19 E CB -0.373 29.339 29.700 0.020 0.000 0.750 19 E HN 0.583 nan 8.360 nan 0.000 0.452 20 M N -0.340 119.286 119.600 0.042 0.000 2.117 20 M HA -0.130 4.374 4.480 0.040 0.000 0.262 20 M C 1.846 178.195 176.300 0.080 0.000 1.065 20 M CA 1.349 56.682 55.300 0.055 0.000 1.114 20 M CB -0.053 32.577 32.600 0.050 0.000 1.361 20 M HN 0.210 nan 8.290 nan 0.000 0.408 21 L N -0.791 120.489 121.223 0.095 0.000 2.083 21 L HA -0.200 4.164 4.340 0.040 0.000 0.209 21 L C 2.305 179.207 176.870 0.053 0.000 1.083 21 L CA 1.406 56.298 54.840 0.087 0.000 0.752 21 L CB -1.014 41.094 42.059 0.081 0.000 0.899 21 L HN 0.329 nan 8.230 nan 0.000 0.433 22 T N 0.216 114.798 114.554 0.047 0.000 2.708 22 T HA -0.139 4.235 4.350 0.040 0.000 0.266 22 T C 1.909 176.639 174.700 0.049 0.000 1.037 22 T CA 1.411 63.536 62.100 0.041 0.000 1.146 22 T CB -0.163 68.726 68.868 0.034 0.000 0.865 22 T HN 0.169 nan 8.240 nan 0.000 0.435 23 I N 0.598 121.197 120.570 0.048 0.000 2.179 23 I HA -0.143 4.050 4.170 0.040 0.000 0.242 23 I C 2.485 178.636 176.117 0.057 0.000 1.088 23 I CA 0.900 62.228 61.300 0.047 0.000 1.357 23 I CB -0.422 37.602 38.000 0.040 0.000 1.051 23 I HN 0.070 nan 8.210 nan 0.000 0.409 24 V N 0.892 120.845 119.914 0.065 0.000 2.295 24 V HA -0.271 3.873 4.120 0.040 0.000 0.246 24 V C 2.375 178.526 176.094 0.094 0.000 1.049 24 V CA 1.749 64.093 62.300 0.073 0.000 1.024 24 V CB -0.453 31.419 31.823 0.081 0.000 0.648 24 V HN 0.357 nan 8.190 nan 0.000 0.447 25 L N -0.802 120.479 121.223 0.097 0.000 2.093 25 L HA -0.157 4.207 4.340 0.040 0.000 0.208 25 L C 2.767 179.777 176.870 0.234 0.000 1.085 25 L CA 1.545 56.485 54.840 0.166 0.000 0.755 25 L CB -0.498 41.592 42.059 0.052 0.000 0.904 25 L HN 0.218 nan 8.230 nan 0.000 0.435 26 R N -0.338 120.244 120.500 0.137 0.000 2.096 26 R HA -0.106 4.258 4.340 0.040 0.000 0.235 26 R C 2.266 178.606 176.300 0.068 0.000 1.127 26 R CA 1.180 57.342 56.100 0.103 0.000 0.968 26 R CB -0.547 29.794 30.300 0.068 0.000 0.861 26 R HN 0.417 nan 8.270 nan 0.000 0.440 27 G N 0.478 109.317 108.800 0.065 0.000 2.471 27 G HA2 -0.184 3.800 3.960 0.040 0.000 0.219 27 G HA3 -0.184 3.800 3.960 0.040 0.000 0.219 27 G C 1.076 175.995 174.900 0.032 0.000 1.125 27 G CA 0.308 45.432 45.100 0.041 0.000 0.775 27 G HN 0.190 nan 8.290 nan 0.000 0.548 28 E N 0.051 120.290 120.200 0.065 0.000 2.465 28 E HA 0.188 4.562 4.350 0.040 0.000 0.191 28 E C 1.690 178.198 176.600 -0.154 0.000 1.053 28 E CA 0.459 56.874 56.400 0.025 0.000 0.869 28 E CB 0.202 30.000 29.700 0.164 0.000 0.977 28 E HN 0.409 nan 8.360 nan 0.000 0.483 29 G N 0.852 109.572 108.800 -0.135 0.000 2.157 29 G HA2 -0.256 3.727 3.960 0.040 0.000 0.239 29 G HA3 -0.256 3.727 3.960 0.040 0.000 0.239 29 G C 0.036 174.743 174.900 -0.321 0.000 0.982 29 G CA -0.134 44.818 45.100 -0.248 0.000 0.650 29 G HN 0.166 nan 8.290 nan 0.000 0.527 30 F N 0.848 120.795 119.950 -0.005 0.000 2.411 30 F HA 0.670 5.200 4.527 0.006 0.000 0.324 30 F C 0.564 176.362 175.800 -0.002 0.000 1.086 30 F CA -0.901 57.096 58.000 -0.005 0.000 1.028 30 F CB 0.904 39.899 39.000 -0.008 0.000 1.284 30 F HN -0.134 nan 8.300 nan 0.000 0.501 31 D N -0.234 120.297 120.400 0.219 0.000 2.198 31 D HA 0.439 5.103 4.640 0.040 0.000 0.247 31 D C -0.503 175.854 176.300 0.096 0.000 1.010 31 D CA -0.021 54.049 54.000 0.116 0.000 0.880 31 D CB 1.992 42.837 40.800 0.076 0.000 1.209 31 D HN 0.592 nan 8.370 nan 0.000 0.451 32 T N -2.026 112.564 114.554 0.060 0.000 2.906 32 T HA 0.839 5.213 4.350 0.040 0.000 0.295 32 T C -0.909 173.805 174.700 0.022 0.000 1.061 32 T CA -0.882 61.238 62.100 0.033 0.000 1.000 32 T CB 2.014 70.899 68.868 0.028 0.000 1.103 32 T HN 0.355 nan 8.240 nan 0.000 0.486 33 A N 1.267 124.093 122.820 0.011 0.000 2.475 33 A HA 0.825 5.168 4.320 0.040 0.000 0.301 33 A C -1.151 176.437 177.584 0.006 0.000 1.059 33 A CA -0.813 51.230 52.037 0.010 0.000 0.710 33 A CB 1.950 20.955 19.000 0.009 0.000 1.288 33 A HN 0.975 nan 8.150 nan 0.000 0.408 34 V N 2.231 122.150 119.914 0.008 0.000 2.656 34 V HA 0.656 4.799 4.120 0.040 0.000 0.307 34 V C -0.524 175.575 176.094 0.007 0.000 1.051 34 V CA -0.325 61.980 62.300 0.008 0.000 0.893 34 V CB 1.546 33.376 31.823 0.012 0.000 0.999 34 V HN 0.912 nan 8.190 nan 0.000 0.426 35 I N 0.527 121.101 120.570 0.007 0.000 2.730 35 I HA 0.880 5.074 4.170 0.040 0.000 0.298 35 I C 0.741 176.863 176.117 0.008 0.000 1.089 35 I CA -0.570 60.734 61.300 0.006 0.000 1.041 35 I CB 2.428 40.431 38.000 0.005 0.000 1.235 35 I HN 0.573 nan 8.210 nan 0.000 0.423 36 G N 1.817 110.621 108.800 0.007 0.000 3.159 36 G HA2 0.113 4.096 3.960 0.040 0.000 0.232 36 G HA3 0.113 4.096 3.960 0.040 0.000 0.232 36 G C -0.201 174.703 174.900 0.007 0.000 1.116 36 G CA 0.142 45.247 45.100 0.008 0.000 0.767 36 G HN 0.701 nan 8.290 nan 0.000 0.547 37 D N -0.578 119.825 120.400 0.005 0.000 2.646 37 D HA 0.366 5.030 4.640 0.040 0.000 0.245 37 D C 1.293 177.595 176.300 0.004 0.000 1.099 37 D CA -0.285 53.718 54.000 0.004 0.000 0.849 37 D CB 2.057 42.859 40.800 0.004 0.000 1.448 37 D HN -0.039 nan 8.370 nan 0.000 0.489 38 G N 1.631 110.433 108.800 0.003 0.000 2.422 38 G HA2 -0.257 3.727 3.960 0.040 0.000 0.218 38 G HA3 -0.257 3.727 3.960 0.040 0.000 0.218 38 G C 1.390 176.291 174.900 0.002 0.000 1.146 38 G CA 1.700 46.802 45.100 0.003 0.000 0.769 38 G HN 0.620 nan 8.290 nan 0.000 0.547 39 T N -0.180 114.375 114.554 0.002 0.000 2.881 39 T HA -0.152 4.222 4.350 0.040 0.000 0.270 39 T C 2.100 176.801 174.700 0.002 0.000 1.068 39 T CA 1.639 63.740 62.100 0.001 0.000 1.131 39 T CB -0.299 68.569 68.868 0.001 0.000 0.871 39 T HN 0.607 nan 8.240 nan 0.000 0.479 40 Q N 0.431 120.232 119.800 0.002 0.000 2.360 40 Q HA 0.560 4.923 4.340 0.040 0.000 0.202 40 Q C 2.220 178.221 176.000 0.002 0.000 0.915 40 Q CA 0.331 56.136 55.803 0.002 0.000 0.943 40 Q CB -0.190 28.550 28.738 0.003 0.000 1.064 40 Q HN 0.555 nan 8.270 nan 0.000 0.511 41 A N 1.644 124.465 122.820 0.001 0.000 1.877 41 A HA -0.152 4.192 4.320 0.040 0.000 0.216 41 A C 2.038 179.622 177.584 0.000 0.000 1.186 41 A CA 1.210 53.248 52.037 0.001 0.000 0.620 41 A CB -0.489 18.511 19.000 0.000 0.000 0.822 41 A HN 0.406 nan 8.150 nan 0.000 0.443 42 L N -0.102 121.121 121.223 0.001 0.000 2.046 42 L HA -0.112 4.252 4.340 0.040 0.000 0.208 42 L C 2.449 179.319 176.870 0.001 0.000 1.077 42 L CA 2.838 57.678 54.840 0.001 0.000 0.747 42 L CB -1.002 41.058 42.059 0.001 0.000 0.896 42 L HN 0.382 nan 8.230 nan 0.000 0.432 43 T N -0.168 114.387 114.554 0.001 0.000 2.746 43 T HA -0.121 4.253 4.350 0.040 0.000 0.267 43 T C 1.920 176.621 174.700 0.002 0.000 1.039 43 T CA 1.238 63.339 62.100 0.002 0.000 1.142 43 T CB -0.573 68.296 68.868 0.002 0.000 0.866 43 T HN 0.511 nan 8.240 nan 0.000 0.444 44 A N 1.033 123.855 122.820 0.002 0.000 1.902 44 A HA -0.036 4.308 4.320 0.040 0.000 0.217 44 A C 2.593 180.178 177.584 0.002 0.000 1.181 44 A CA 1.289 53.327 52.037 0.002 0.000 0.623 44 A CB -1.013 17.988 19.000 0.002 0.000 0.818 44 A HN 0.350 nan 8.150 nan 0.000 0.443 45 V N -0.152 119.762 119.914 0.001 0.000 2.358 45 V HA -0.252 3.892 4.120 0.040 0.000 0.246 45 V C 2.656 178.751 176.094 0.002 0.000 1.047 45 V CA 2.255 64.555 62.300 0.000 0.000 1.035 45 V CB -0.780 31.042 31.823 -0.001 0.000 0.658 45 V HN 0.524 nan 8.190 nan 0.000 0.452 46 R N -0.143 120.358 120.500 0.002 0.000 2.075 46 R HA -0.196 4.168 4.340 0.040 0.000 0.232 46 R C 2.370 178.672 176.300 0.003 0.000 1.126 46 R CA 1.806 57.907 56.100 0.002 0.000 0.963 46 R CB -0.252 30.049 30.300 0.002 0.000 0.858 46 R HN 0.605 nan 8.270 nan 0.000 0.435 47 E N 1.090 121.292 120.200 0.003 0.000 2.016 47 E HA -0.113 4.261 4.350 0.040 0.000 0.190 47 E C 1.834 178.438 176.600 0.005 0.000 0.985 47 E CA 1.186 57.588 56.400 0.004 0.000 0.802 47 E CB -0.214 29.489 29.700 0.004 0.000 0.762 47 E HN 0.210 nan 8.360 nan 0.000 0.448 48 L N -0.304 120.922 121.223 0.006 0.000 2.141 48 L HA 0.010 4.374 4.340 0.040 0.000 0.209 48 L C 0.613 177.488 176.870 0.008 0.000 1.094 48 L CA 0.489 55.334 54.840 0.007 0.000 0.763 48 L CB -0.314 41.749 42.059 0.007 0.000 0.908 48 L HN 0.164 nan 8.230 nan 0.000 0.437 49 R N -0.769 119.734 120.500 0.006 0.000 3.267 49 R HA -0.108 4.256 4.340 0.040 0.000 0.254 49 R C -2.259 174.046 176.300 0.009 0.000 0.993 49 R CA 0.086 56.190 56.100 0.007 0.000 0.670 49 R CB -2.334 27.971 30.300 0.008 0.000 1.125 49 R HN 0.306 nan 8.270 nan 0.000 0.434 50 P HA 0.119 nan 4.420 nan 0.000 0.275 50 P C 0.417 177.718 177.300 0.002 0.000 1.228 50 P CA -0.251 62.852 63.100 0.004 0.000 0.786 50 P CB 0.708 32.404 31.700 -0.007 0.000 0.927 51 D N 0.817 121.222 120.400 0.008 0.000 2.219 51 D HA -0.002 4.662 4.640 0.040 0.000 0.205 51 D C 0.695 176.988 176.300 -0.013 0.000 0.970 51 D CA 1.286 55.292 54.000 0.010 0.000 0.851 51 D CB 0.368 41.192 40.800 0.040 0.000 0.943 51 D HN 0.269 nan 8.370 nan 0.000 0.488 52 L N -0.174 121.026 121.223 -0.037 0.000 2.556 52 L HA 0.304 4.668 4.340 0.040 0.000 0.257 52 L C -1.805 175.028 176.870 -0.061 0.000 0.955 52 L CA -0.623 54.183 54.840 -0.057 0.000 0.850 52 L CB 2.550 44.554 42.059 -0.092 0.000 1.398 52 L HN -0.385 nan 8.230 nan 0.000 0.412 53 V N 4.495 124.379 119.914 -0.050 0.000 2.417 53 V HA 0.449 4.593 4.120 0.040 0.000 0.291 53 V C -0.267 175.798 176.094 -0.049 0.000 1.024 53 V CA -0.450 61.825 62.300 -0.043 0.000 0.861 53 V CB 1.646 33.455 31.823 -0.024 0.000 0.985 53 V HN 0.540 nan 8.190 nan 0.000 0.436 54 L N 5.647 126.839 121.223 -0.053 0.000 2.265 54 L HA 0.512 4.876 4.340 0.040 0.000 0.289 54 L C -0.766 176.094 176.870 -0.017 0.000 1.033 54 L CA -0.454 54.356 54.840 -0.049 0.000 0.814 54 L CB 1.403 43.420 42.059 -0.070 0.000 1.203 54 L HN 0.458 nan 8.230 nan 0.000 0.423 55 L N 3.916 125.137 121.223 -0.003 0.000 2.316 55 L HA 0.404 4.768 4.340 0.040 0.000 0.280 55 L C -0.405 176.479 176.870 0.024 0.000 1.006 55 L CA -0.292 54.553 54.840 0.009 0.000 0.836 55 L CB 1.466 43.528 42.059 0.006 0.000 1.221 55 L HN 0.394 nan 8.230 nan 0.000 0.418 56 D N 2.792 123.209 120.400 0.028 0.000 2.425 56 D HA 0.011 4.675 4.640 0.040 0.000 0.247 56 D C 1.028 177.343 176.300 0.024 0.000 1.147 56 D CA 0.083 54.105 54.000 0.036 0.000 0.879 56 D CB 1.065 41.887 40.800 0.035 0.000 1.179 56 D HN 0.591 nan 8.370 nan 0.000 0.456 57 L N 4.141 125.379 121.223 0.025 0.000 2.093 57 L HA 0.057 4.421 4.340 0.040 0.000 0.208 57 L C 0.437 177.310 176.870 0.006 0.000 1.085 57 L CA 1.362 56.209 54.840 0.011 0.000 0.755 57 L CB -0.108 41.954 42.059 0.005 0.000 0.904 57 L HN 0.527 nan 8.230 nan 0.000 0.435 58 M N 0.880 120.486 119.600 0.010 0.000 2.072 58 M HA 0.379 4.882 4.480 0.040 0.000 0.331 58 M C -0.960 175.345 176.300 0.008 0.000 1.004 58 M CA -0.095 55.209 55.300 0.006 0.000 0.952 58 M CB 1.291 33.894 32.600 0.004 0.000 1.511 58 M HN -0.031 nan 8.290 nan 0.000 0.422 59 L N 4.196 125.422 121.223 0.005 0.000 2.283 59 L HA 0.716 5.080 4.340 0.040 0.000 0.259 59 L C -2.073 174.799 176.870 0.004 0.000 1.027 59 L CA -1.855 52.989 54.840 0.006 0.000 0.828 59 L CB 2.745 44.808 42.059 0.006 0.000 1.380 59 L HN 0.407 nan 8.230 nan 0.000 0.425 60 P HA 0.253 nan 4.420 nan 0.000 0.276 60 P C 0.233 177.535 177.300 0.002 0.000 1.261 60 P CA 0.265 63.366 63.100 0.002 0.000 0.800 60 P CB 0.746 32.448 31.700 0.003 0.000 1.066 61 G N 0.460 109.261 108.800 0.001 0.000 2.591 61 G HA2 -0.324 3.660 3.960 0.040 0.000 0.298 61 G HA3 -0.324 3.660 3.960 0.040 0.000 0.298 61 G C 0.108 175.009 174.900 0.001 0.000 1.195 61 G CA 0.253 45.353 45.100 0.001 0.000 0.989 61 G HN 0.647 nan 8.290 nan 0.000 0.551 62 M N 2.339 121.940 119.600 0.001 0.000 2.238 62 M HA 0.313 4.817 4.480 0.040 0.000 0.347 62 M C 0.958 177.259 176.300 0.001 0.000 1.173 62 M CA -0.023 55.278 55.300 0.000 0.000 1.147 62 M CB 0.413 33.014 32.600 0.000 0.000 1.547 62 M HN 0.864 nan 8.290 nan 0.000 0.455 63 N N 2.327 121.026 118.700 -0.000 0.000 2.408 63 N HA 0.289 5.053 4.740 0.040 0.000 0.260 63 N C 0.864 176.374 175.510 -0.000 0.000 1.242 63 N CA -0.066 52.984 53.050 -0.000 0.000 0.959 63 N CB 0.597 39.083 38.487 -0.002 0.000 1.201 63 N HN 0.625 nan 8.380 nan 0.000 0.511 64 G N 0.123 108.923 108.800 0.001 0.000 2.422 64 G HA2 -0.178 3.806 3.960 0.040 0.000 0.218 64 G HA3 -0.178 3.806 3.960 0.040 0.000 0.218 64 G C 1.294 176.194 174.900 -0.001 0.000 1.146 64 G CA 0.719 45.820 45.100 0.002 0.000 0.769 64 G HN 0.636 nan 8.290 nan 0.000 0.547 65 I N 0.806 121.373 120.570 -0.005 0.000 2.252 65 I HA -0.118 4.076 4.170 0.040 0.000 0.245 65 I C 2.249 178.363 176.117 -0.005 0.000 1.102 65 I CA 1.105 62.401 61.300 -0.007 0.000 1.385 65 I CB -0.198 37.795 38.000 -0.011 0.000 1.064 65 I HN 0.040 nan 8.210 nan 0.000 0.414 66 D N 0.624 121.022 120.400 -0.004 0.000 2.117 66 D HA -0.128 4.536 4.640 0.040 0.000 0.197 66 D C 2.366 178.665 176.300 -0.002 0.000 0.987 66 D CA 1.146 55.145 54.000 -0.003 0.000 0.829 66 D CB -0.233 40.566 40.800 -0.003 0.000 0.961 66 D HN 0.133 nan 8.370 nan 0.000 0.460 67 V N 0.487 120.400 119.914 -0.001 0.000 2.407 67 V HA -0.241 3.903 4.120 0.040 0.000 0.248 67 V C 2.724 178.818 176.094 -0.000 0.000 1.055 67 V CA 1.186 63.486 62.300 -0.000 0.000 1.049 67 V CB -0.483 31.340 31.823 0.001 0.000 0.662 67 V HN 0.326 nan 8.190 nan 0.000 0.455 68 C N 0.151 119.451 119.300 -0.001 0.000 2.429 68 C HA -0.132 4.352 4.460 0.040 0.000 0.277 68 C C 3.040 178.029 174.990 -0.001 0.000 1.262 68 C CA 1.075 60.093 59.018 -0.000 0.000 1.733 68 C CB -1.055 26.685 27.740 0.000 0.000 2.010 68 C HN 0.504 nan 8.230 nan 0.000 0.483 69 R N -0.191 120.309 120.500 -0.001 0.000 2.073 69 R HA -0.105 4.259 4.340 0.040 0.000 0.234 69 R C 2.067 178.366 176.300 -0.001 0.000 1.134 69 R CA 1.750 57.849 56.100 -0.001 0.000 0.952 69 R CB -0.564 29.735 30.300 -0.002 0.000 0.850 69 R HN 0.455 nan 8.270 nan 0.000 0.433 70 V N 1.690 121.604 119.914 -0.001 0.000 2.295 70 V HA -0.234 3.910 4.120 0.040 0.000 0.246 70 V C 2.369 178.463 176.094 -0.000 0.000 1.049 70 V CA 1.649 63.948 62.300 -0.001 0.000 1.024 70 V CB -0.439 31.384 31.823 -0.000 0.000 0.648 70 V HN 0.296 nan 8.190 nan 0.000 0.447 71 L N -0.551 120.672 121.223 -0.001 0.000 2.046 71 L HA -0.155 4.209 4.340 0.040 0.000 0.208 71 L C 2.753 179.623 176.870 -0.001 0.000 1.077 71 L CA 1.370 56.209 54.840 -0.001 0.000 0.747 71 L CB -0.625 41.433 42.059 -0.001 0.000 0.896 71 L HN 0.251 nan 8.230 nan 0.000 0.432 72 R N 0.777 121.277 120.500 -0.000 0.000 2.120 72 R HA -0.090 4.274 4.340 0.040 0.000 0.234 72 R C 2.168 178.468 176.300 0.000 0.000 1.123 72 R CA 1.571 57.671 56.100 0.000 0.000 0.975 72 R CB -0.750 29.550 30.300 0.000 0.000 0.866 72 R HN 0.330 nan 8.270 nan 0.000 0.446 73 A N -0.011 122.809 122.820 -0.000 0.000 1.898 73 A HA -0.176 4.168 4.320 0.040 0.000 0.216 73 A C 1.972 179.556 177.584 0.000 0.000 1.181 73 A CA 1.877 53.914 52.037 0.000 0.000 0.620 73 A CB -0.745 18.255 19.000 -0.000 0.000 0.819 73 A HN 0.466 nan 8.150 nan 0.000 0.442 74 D N -0.663 119.738 120.400 0.000 0.000 2.117 74 D HA -0.037 4.627 4.640 0.040 0.000 0.198 74 D C 1.045 177.346 176.300 0.001 0.000 0.982 74 D CA 1.737 55.737 54.000 0.000 0.000 0.828 74 D CB 0.046 40.846 40.800 0.000 0.000 0.967 74 D HN 0.552 nan 8.370 nan 0.000 0.464 75 S N -3.359 112.341 115.700 0.000 0.000 2.703 75 S HA 0.546 5.039 4.470 0.040 0.000 0.273 75 S C 0.558 175.159 174.600 0.000 0.000 1.178 75 S CA -0.408 57.792 58.200 0.001 0.000 0.838 75 S CB 0.975 64.176 63.200 0.001 0.000 1.178 75 S HN 0.053 nan 8.310 nan 0.000 0.494 76 G N 0.037 108.837 108.800 0.001 0.000 3.523 76 G HA2 0.402 4.386 3.960 0.040 0.000 0.270 76 G HA3 0.402 4.386 3.960 0.040 0.000 0.270 76 G C 0.188 175.087 174.900 -0.000 0.000 1.134 76 G CA 0.240 45.340 45.100 0.000 0.000 0.825 76 G HN 0.905 nan 8.290 nan 0.000 0.534 77 V N 2.272 122.185 119.914 -0.001 0.000 2.599 77 V HA 0.239 4.383 4.120 0.040 0.000 0.300 77 V C -1.813 174.277 176.094 -0.006 0.000 1.034 77 V CA -1.651 60.646 62.300 -0.004 0.000 1.115 77 V CB 1.296 33.116 31.823 -0.005 0.000 0.934 77 V HN 0.102 nan 8.190 nan 0.000 0.485 78 P HA 0.304 nan 4.420 nan 0.000 0.271 78 P C -0.844 176.445 177.300 -0.018 0.000 1.216 78 P CA 0.278 63.370 63.100 -0.013 0.000 0.771 78 P CB 0.518 32.208 31.700 -0.018 0.000 0.864 79 I N 2.725 123.287 120.570 -0.013 0.000 2.498 79 I HA 0.298 4.492 4.170 0.040 0.000 0.290 79 I C -0.392 175.720 176.117 -0.007 0.000 1.032 79 I CA -0.955 60.338 61.300 -0.012 0.000 1.073 79 I CB 2.338 40.336 38.000 -0.003 0.000 1.251 79 I HN -0.028 nan 8.210 nan 0.000 0.426 80 V N 6.343 126.247 119.914 -0.017 0.000 2.409 80 V HA 0.416 4.560 4.120 0.040 0.000 0.291 80 V C 0.243 176.345 176.094 0.014 0.000 1.020 80 V CA -0.744 61.552 62.300 -0.007 0.000 0.848 80 V CB 1.596 33.390 31.823 -0.049 0.000 0.990 80 V HN 0.585 nan 8.190 nan 0.000 0.430 81 M N 5.382 125.019 119.600 0.061 0.000 2.243 81 M HA 0.412 4.916 4.480 0.040 0.000 0.341 81 M C -0.505 175.851 176.300 0.093 0.000 1.130 81 M CA 0.071 55.416 55.300 0.074 0.000 1.162 81 M CB 0.443 33.096 32.600 0.088 0.000 1.497 81 M HN 0.385 nan 8.290 nan 0.000 0.456 82 L N 1.605 122.877 121.223 0.082 0.000 2.298 82 L HA 0.508 4.872 4.340 0.040 0.000 0.284 82 L C 0.175 177.110 176.870 0.108 0.000 1.013 82 L CA -0.346 54.561 54.840 0.112 0.000 0.824 82 L CB 1.732 43.860 42.059 0.114 0.000 1.221 82 L HN 0.740 nan 8.230 nan 0.000 0.418 83 T N 2.185 116.819 114.554 0.133 0.000 2.909 83 T HA 0.822 5.196 4.350 0.040 0.000 0.299 83 T C -1.004 173.751 174.700 0.092 0.000 1.073 83 T CA -0.344 61.811 62.100 0.091 0.000 0.999 83 T CB 1.807 70.710 68.868 0.058 0.000 1.098 83 T HN 0.625 nan 8.240 nan 0.000 0.477 84 A N 2.876 125.728 122.820 0.054 0.000 2.337 84 A HA 0.619 4.962 4.320 0.040 0.000 0.331 84 A C 1.205 178.806 177.584 0.029 0.000 1.137 84 A CA -0.567 51.495 52.037 0.042 0.000 0.807 84 A CB 1.172 20.186 19.000 0.023 0.000 1.250 84 A HN 1.035 nan 8.150 nan 0.000 0.468 85 K N 0.120 120.536 120.400 0.027 0.000 2.209 85 K HA -0.156 4.188 4.320 0.040 0.000 0.204 85 K C 1.275 177.880 176.600 0.008 0.000 1.048 85 K CA 2.180 58.478 56.287 0.019 0.000 0.940 85 K CB -0.693 31.819 32.500 0.020 0.000 0.729 85 K HN 0.703 nan 8.250 nan 0.000 0.451 86 T N -0.798 113.760 114.554 0.006 0.000 2.915 86 T HA -0.095 4.279 4.350 0.040 0.000 0.269 86 T C 0.292 174.992 174.700 -0.001 0.000 1.071 86 T CA 0.549 62.650 62.100 0.002 0.000 1.132 86 T CB -0.504 68.364 68.868 0.000 0.000 0.878 86 T HN 0.134 nan 8.240 nan 0.000 0.479 87 D N 2.893 123.293 120.400 0.000 0.000 2.487 87 D HA 0.110 4.774 4.640 0.040 0.000 0.243 87 D C 1.634 177.929 176.300 -0.010 0.000 1.154 87 D CA 0.673 54.671 54.000 -0.004 0.000 0.876 87 D CB 1.393 42.191 40.800 -0.004 0.000 1.161 87 D HN 0.492 nan 8.370 nan 0.000 0.478 88 T N -0.937 113.611 114.554 -0.009 0.000 2.777 88 T HA -0.066 4.308 4.350 0.040 0.000 0.266 88 T C 1.134 175.824 174.700 -0.017 0.000 1.040 88 T CA 0.286 62.380 62.100 -0.012 0.000 1.141 88 T CB -0.125 68.738 68.868 -0.009 0.000 0.868 88 T HN 0.151 nan 8.240 nan 0.000 0.444 89 V N 2.516 122.419 119.914 -0.018 0.000 2.811 89 V HA 0.261 4.405 4.120 0.040 0.000 0.302 89 V C 0.244 176.316 176.094 -0.037 0.000 1.063 89 V CA -0.577 61.709 62.300 -0.024 0.000 1.088 89 V CB 0.936 32.746 31.823 -0.021 0.000 0.982 89 V HN 0.455 nan 8.190 nan 0.000 0.485 90 D N 2.178 122.552 120.400 -0.044 0.000 2.277 90 D HA 0.215 4.879 4.640 0.040 0.000 0.249 90 D C 0.587 176.833 176.300 -0.091 0.000 1.134 90 D CA -0.080 53.880 54.000 -0.066 0.000 0.863 90 D CB 1.794 42.559 40.800 -0.058 0.000 1.143 90 D HN 0.238 nan 8.370 nan 0.000 0.458 91 V N 4.172 124.000 119.914 -0.144 0.000 2.626 91 V HA -0.167 3.977 4.120 0.040 0.000 0.252 91 V C 1.821 177.793 176.094 -0.204 0.000 1.067 91 V CA 1.420 63.600 62.300 -0.199 0.000 1.081 91 V CB -0.000 31.620 31.823 -0.338 0.000 0.686 91 V HN 0.596 nan 8.190 nan 0.000 0.468 92 V N -0.299 119.502 119.914 -0.189 0.000 2.594 92 V HA -0.241 3.903 4.120 0.040 0.000 0.253 92 V C 2.309 178.361 176.094 -0.070 0.000 1.069 92 V CA 2.070 64.294 62.300 -0.126 0.000 1.082 92 V CB -0.509 31.257 31.823 -0.094 0.000 0.680 92 V HN 0.532 nan 8.190 nan 0.000 0.469 93 L N 0.401 121.585 121.223 -0.064 0.000 2.083 93 L HA -0.104 4.260 4.340 0.040 0.000 0.209 93 L C 2.458 179.308 176.870 -0.033 0.000 1.083 93 L CA 1.802 56.618 54.840 -0.040 0.000 0.752 93 L CB -0.718 41.319 42.059 -0.037 0.000 0.899 93 L HN 0.428 nan 8.230 nan 0.000 0.433 94 G N -0.525 108.250 108.800 -0.042 0.000 2.422 94 G HA2 -0.222 3.761 3.960 0.040 0.000 0.218 94 G HA3 -0.222 3.761 3.960 0.040 0.000 0.218 94 G C 1.532 176.425 174.900 -0.011 0.000 1.146 94 G CA 0.621 45.706 45.100 -0.026 0.000 0.769 94 G HN 0.324 nan 8.290 nan 0.000 0.547 95 L N -0.013 121.201 121.223 -0.014 0.000 2.093 95 L HA -0.027 4.337 4.340 0.040 0.000 0.208 95 L C 2.771 179.644 176.870 0.005 0.000 1.085 95 L CA 1.118 55.964 54.840 0.010 0.000 0.755 95 L CB -0.374 41.699 42.059 0.022 0.000 0.904 95 L HN 0.289 nan 8.230 nan 0.000 0.435 96 E N -0.485 119.712 120.200 -0.005 0.000 2.274 96 E HA -0.103 4.271 4.350 0.040 0.000 0.194 96 E C 1.904 178.502 176.600 -0.003 0.000 0.996 96 E CA 0.786 57.184 56.400 -0.004 0.000 0.840 96 E CB 0.099 29.794 29.700 -0.009 0.000 0.772 96 E HN 0.267 nan 8.360 nan 0.000 0.491 97 S N -0.728 114.969 115.700 -0.004 0.000 2.593 97 S HA 0.142 4.636 4.470 0.040 0.000 0.217 97 S C 1.174 175.774 174.600 0.000 0.000 0.966 97 S CA 0.521 58.719 58.200 -0.003 0.000 0.914 97 S CB 0.702 63.899 63.200 -0.005 0.000 0.776 97 S HN 0.507 nan 8.310 nan 0.000 0.523 98 G N 0.932 109.734 108.800 0.003 0.000 2.184 98 G HA2 -0.128 3.856 3.960 0.040 0.000 0.206 98 G HA3 -0.128 3.856 3.960 0.040 0.000 0.206 98 G C 0.162 175.068 174.900 0.009 0.000 0.995 98 G CA -0.262 44.841 45.100 0.005 0.000 0.651 98 G HN 0.768 nan 8.290 nan 0.000 0.511 99 A N 0.017 122.844 122.820 0.013 0.000 2.445 99 A HA 0.578 4.922 4.320 0.040 0.000 0.242 99 A C 0.878 178.479 177.584 0.029 0.000 1.075 99 A CA 1.044 53.093 52.037 0.021 0.000 0.777 99 A CB 0.288 19.306 19.000 0.029 0.000 1.013 99 A HN 0.270 nan 8.150 nan 0.000 0.493 100 D N -0.532 119.882 120.400 0.024 0.000 2.346 100 D HA 0.171 4.835 4.640 0.040 0.000 0.206 100 D C -0.013 176.306 176.300 0.032 0.000 1.001 100 D CA 0.950 54.962 54.000 0.021 0.000 0.871 100 D CB 0.387 41.189 40.800 0.004 0.000 0.943 100 D HN 0.582 nan 8.370 nan 0.000 0.518 101 D N -1.936 118.496 120.400 0.053 0.000 2.769 101 D HA 0.169 4.833 4.640 0.040 0.000 0.309 101 D C -1.742 174.642 176.300 0.139 0.000 1.315 101 D CA -0.754 53.278 54.000 0.053 0.000 0.780 101 D CB 0.932 41.709 40.800 -0.039 0.000 1.312 101 D HN -0.029 nan 8.370 nan 0.000 0.437 102 Y N -1.195 119.092 120.300 -0.022 0.000 2.638 102 Y HA 0.776 5.350 4.550 0.039 0.000 0.335 102 Y C -1.472 174.417 175.900 -0.018 0.000 1.155 102 Y CA -0.983 57.107 58.100 -0.018 0.000 1.046 102 Y CB 1.162 39.619 38.460 -0.005 0.000 1.303 102 Y HN 0.288 nan 8.280 nan 0.000 0.460 103 I N 3.485 124.111 120.570 0.094 0.000 2.686 103 I HA 0.313 4.507 4.170 0.040 0.000 0.295 103 I C -0.921 175.307 176.117 0.184 0.000 1.114 103 I CA -1.240 60.073 61.300 0.022 0.000 1.038 103 I CB 2.195 40.165 38.000 -0.049 0.000 1.238 103 I HN 0.538 nan 8.210 nan 0.000 0.420 104 M N 4.141 123.843 119.600 0.171 0.000 2.235 104 M HA 0.370 4.874 4.480 0.040 0.000 0.351 104 M C -0.353 176.079 176.300 0.220 0.000 1.178 104 M CA -0.105 55.308 55.300 0.188 0.000 1.143 104 M CB 0.426 33.115 32.600 0.147 0.000 1.530 104 M HN 0.431 nan 8.290 nan 0.000 0.461 105 K N 2.621 123.119 120.400 0.164 0.000 2.164 105 K HA 0.602 4.946 4.320 0.040 0.000 0.258 105 K C -2.289 174.316 176.600 0.010 0.000 0.951 105 K CA -1.440 54.904 56.287 0.094 0.000 0.844 105 K CB 1.279 33.820 32.500 0.068 0.000 1.099 105 K HN 0.346 nan 8.250 nan 0.000 0.435 106 P HA 0.278 nan 4.420 nan 0.000 0.276 106 P C -1.176 176.040 177.300 -0.138 0.000 1.261 106 P CA -0.495 62.459 63.100 -0.243 0.000 0.800 106 P CB 0.408 31.966 31.700 -0.236 0.000 1.066 107 F N -2.529 117.423 119.950 0.004 0.000 2.629 107 F HA 0.639 5.187 4.527 0.034 0.000 0.316 107 F C -0.653 175.147 175.800 -0.001 0.000 1.081 107 F CA -1.637 56.363 58.000 -0.000 0.000 0.954 107 F CB 0.765 39.763 39.000 -0.004 0.000 1.337 107 F HN -0.145 nan 8.300 nan 0.000 0.474 108 K N 2.116 122.697 120.400 0.302 0.000 2.297 108 K HA 0.286 4.630 4.320 0.040 0.000 0.286 108 K C -2.197 174.569 176.600 0.278 0.000 1.053 108 K CA -2.074 54.334 56.287 0.201 0.000 0.940 108 K CB 1.187 33.751 32.500 0.107 0.000 1.019 108 K HN 0.314 nan 8.250 nan 0.000 0.475 109 P HA -0.150 nan 4.420 nan 0.000 0.218 109 P C 1.234 178.577 177.300 0.073 0.000 1.149 109 P CA 1.172 64.400 63.100 0.214 0.000 0.817 109 P CB 0.355 32.161 31.700 0.177 0.000 0.785 110 K N 0.362 120.803 120.400 0.067 0.000 2.057 110 K HA -0.183 4.161 4.320 0.040 0.000 0.207 110 K C 1.850 178.455 176.600 0.008 0.000 1.049 110 K CA 1.468 57.776 56.287 0.035 0.000 0.931 110 K CB -0.164 32.359 32.500 0.037 0.000 0.714 110 K HN 0.125 nan 8.250 nan 0.000 0.440 111 E N 0.708 120.913 120.200 0.009 0.000 2.106 111 E HA -0.195 4.179 4.350 0.040 0.000 0.192 111 E C 2.109 178.658 176.600 -0.086 0.000 0.984 111 E CA 1.008 57.395 56.400 -0.022 0.000 0.806 111 E CB -0.101 29.601 29.700 0.003 0.000 0.750 111 E HN 0.290 nan 8.360 nan 0.000 0.458 112 L N 0.764 121.893 121.223 -0.156 0.000 2.046 112 L HA -0.165 4.199 4.340 0.040 0.000 0.208 112 L C 2.257 179.004 176.870 -0.205 0.000 1.077 112 L CA 1.015 55.668 54.840 -0.311 0.000 0.747 112 L CB -0.046 41.606 42.059 -0.680 0.000 0.896 112 L HN -0.056 nan 8.230 nan 0.000 0.432 113 V N 0.313 120.156 119.914 -0.118 0.000 2.407 113 V HA -0.268 3.876 4.120 0.040 0.000 0.248 113 V C 2.819 178.899 176.094 -0.023 0.000 1.055 113 V CA 1.597 63.867 62.300 -0.049 0.000 1.049 113 V CB -1.170 30.671 31.823 0.030 0.000 0.662 113 V HN 0.620 nan 8.190 nan 0.000 0.455 114 A N 0.004 122.806 122.820 -0.030 0.000 1.898 114 A HA -0.228 4.116 4.320 0.040 0.000 0.216 114 A C 2.407 179.968 177.584 -0.039 0.000 1.181 114 A CA 1.924 53.949 52.037 -0.019 0.000 0.620 114 A CB -0.525 18.463 19.000 -0.020 0.000 0.819 114 A HN 0.465 nan 8.150 nan 0.000 0.442 115 R N -0.518 119.937 120.500 -0.075 0.000 2.092 115 R HA -0.071 4.293 4.340 0.040 0.000 0.231 115 R C 1.904 178.149 176.300 -0.092 0.000 1.119 115 R CA 1.494 57.540 56.100 -0.091 0.000 0.970 115 R CB -0.324 29.900 30.300 -0.126 0.000 0.864 115 R HN 0.311 nan 8.270 nan 0.000 0.440 116 V N 1.026 120.872 119.914 -0.114 0.000 2.295 116 V HA -0.230 3.914 4.120 0.040 0.000 0.246 116 V C 2.316 178.370 176.094 -0.066 0.000 1.049 116 V CA 1.823 64.043 62.300 -0.133 0.000 1.024 116 V CB -0.466 31.219 31.823 -0.231 0.000 0.648 116 V HN 0.377 nan 8.190 nan 0.000 0.447 117 R N 0.050 120.549 120.500 -0.001 0.000 2.152 117 R HA -0.086 4.278 4.340 0.040 0.000 0.232 117 R C 2.243 178.559 176.300 0.026 0.000 1.117 117 R CA 1.367 57.507 56.100 0.066 0.000 0.981 117 R CB -0.445 29.910 30.300 0.092 0.000 0.870 117 R HN 0.547 nan 8.270 nan 0.000 0.451 118 A N 0.669 123.486 122.820 -0.005 0.000 2.021 118 A HA -0.011 4.333 4.320 0.040 0.000 0.216 118 A C 1.768 179.342 177.584 -0.016 0.000 1.163 118 A CA 0.637 52.666 52.037 -0.012 0.000 0.676 118 A CB 0.119 19.104 19.000 -0.025 0.000 0.818 118 A HN 0.032 nan 8.150 nan 0.000 0.453 119 R N -0.658 119.826 120.500 -0.026 0.000 2.334 119 R HA 0.358 4.722 4.340 0.040 0.000 0.216 119 R C 0.327 176.618 176.300 -0.016 0.000 0.905 119 R CA -0.096 55.989 56.100 -0.026 0.000 1.064 119 R CB -0.637 29.639 30.300 -0.040 0.000 1.046 119 R HN 0.437 nan 8.270 nan 0.000 0.508 120 L N 0.000 121.221 121.223 -0.004 0.000 2.949 120 L HA 0.000 4.364 4.340 0.040 0.000 0.249 120 L CA 0.000 54.847 54.840 0.012 0.000 0.813 120 L CB 0.000 42.087 42.059 0.047 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502