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 1mji_1_B DATA FIRST_RESID 4 DATA SEQUENCE DVALKRKYYE EVRPELIRRF GYQNVWEVPR LEKVVINQGL GEAKEDARIL DATA SEQUENCE EKAAQELALI TGQKPAVTRA KKSISNFKLR KGMPIGLRVT LRRDRXWIFL DATA SEQUENCE EKLLNVALPR IRDFRGLNPN SFDGRGNYNL GLREQLIFPE ITYDMVDALR DATA SEQUENCE GXDIAVVTTA ETDEEARALL ELLGFPFRK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.334 176.300 0.056 0.000 2.045 4 D CA 0.000 54.026 54.000 0.043 0.000 0.868 4 D CB 0.000 40.816 40.800 0.027 0.000 0.688 5 V N 2.041 121.979 119.914 0.039 0.000 2.800 5 V HA 0.666 4.794 4.120 0.014 0.000 0.365 5 V C 1.244 177.319 176.094 -0.031 0.000 1.527 5 V CA 0.538 62.850 62.300 0.019 0.000 1.623 5 V CB -0.241 31.573 31.823 -0.016 0.000 1.407 5 V HN 0.602 nan 8.190 nan 0.000 0.527 6 A N 1.653 124.476 122.820 0.006 0.000 2.072 6 A HA 0.154 4.482 4.320 0.014 0.000 0.216 6 A C 1.764 179.350 177.584 0.004 0.000 1.156 6 A CA 1.016 53.052 52.037 -0.002 0.000 0.701 6 A CB -0.124 18.885 19.000 0.015 0.000 0.816 6 A HN 0.667 nan 8.150 nan 0.000 0.458 7 L N -0.048 121.199 121.223 0.041 0.000 2.313 7 L HA 0.056 4.405 4.340 0.014 0.000 0.214 7 L C 2.061 178.891 176.870 -0.066 0.000 1.119 7 L CA 2.190 57.094 54.840 0.107 0.000 0.809 7 L CB -0.458 41.773 42.059 0.287 0.000 0.933 7 L HN 0.443 nan 8.230 nan 0.000 0.449 8 K N -0.672 119.484 120.400 -0.407 0.000 2.062 8 K HA -0.161 4.168 4.320 0.014 0.000 0.205 8 K C 2.268 178.745 176.600 -0.204 0.000 1.051 8 K CA 1.099 56.846 56.287 -0.900 0.000 0.941 8 K CB -0.082 31.718 32.500 -1.166 0.000 0.719 8 K HN 0.121 nan 8.250 nan 0.000 0.440 9 R N 0.934 121.367 120.500 -0.112 0.000 2.091 9 R HA -0.131 4.217 4.340 0.014 0.000 0.238 9 R C 2.323 178.646 176.300 0.037 0.000 1.136 9 R CA 2.061 58.157 56.100 -0.007 0.000 0.959 9 R CB -0.179 30.106 30.300 -0.026 0.000 0.856 9 R HN 0.203 nan 8.270 nan 0.000 0.437 10 K N -0.597 119.819 120.400 0.027 0.000 2.063 10 K HA -0.243 4.086 4.320 0.014 0.000 0.208 10 K C 2.003 178.641 176.600 0.063 0.000 1.048 10 K CA 1.673 57.992 56.287 0.052 0.000 0.928 10 K CB -0.268 32.281 32.500 0.082 0.000 0.713 10 K HN 0.183 nan 8.250 nan 0.000 0.442 11 Y N 0.262 120.546 120.300 -0.027 0.000 2.089 11 Y HA -0.272 4.287 4.550 0.015 0.000 0.282 11 Y C 1.722 177.564 175.900 -0.096 0.000 1.139 11 Y CA 1.857 59.927 58.100 -0.050 0.000 1.123 11 Y CB -0.611 37.791 38.460 -0.096 0.000 0.980 11 Y HN 0.084 nan 8.280 nan 0.000 0.493 12 Y N 0.600 120.826 120.300 -0.124 0.000 2.352 12 Y HA -0.134 4.424 4.550 0.013 0.000 0.292 12 Y C 2.317 178.125 175.900 -0.154 0.000 1.136 12 Y CA 1.840 59.838 58.100 -0.170 0.000 1.227 12 Y CB -0.133 38.318 38.460 -0.015 0.000 0.991 12 Y HN 0.311 nan 8.280 nan 0.000 0.545 13 E N -1.017 119.198 120.200 0.024 0.000 2.201 13 E HA -0.047 4.311 4.350 0.014 0.000 0.193 13 E C 1.572 178.151 176.600 -0.035 0.000 0.957 13 E CA 0.625 57.026 56.400 0.002 0.000 0.858 13 E CB 0.206 29.915 29.700 0.015 0.000 0.816 13 E HN 0.508 nan 8.360 nan 0.000 0.475 14 E N 0.032 120.203 120.200 -0.048 0.000 2.207 14 E HA -0.003 4.356 4.350 0.014 0.000 0.197 14 E C 2.153 178.708 176.600 -0.075 0.000 0.914 14 E CA 0.284 56.659 56.400 -0.042 0.000 0.914 14 E CB 0.481 30.179 29.700 -0.004 0.000 0.893 14 E HN -0.055 nan 8.360 nan 0.000 0.479 15 V N 1.719 121.568 119.914 -0.108 0.000 2.261 15 V HA -0.250 3.879 4.120 0.014 0.000 0.246 15 V C 2.424 178.386 176.094 -0.221 0.000 1.047 15 V CA 1.940 64.169 62.300 -0.117 0.000 1.015 15 V CB -0.497 31.316 31.823 -0.018 0.000 0.642 15 V HN 0.162 nan 8.190 nan 0.000 0.446 16 R N 0.673 120.874 120.500 -0.499 0.000 2.096 16 R HA -0.143 4.205 4.340 0.014 0.000 0.240 16 R C 0.011 176.225 176.300 -0.143 0.000 1.139 16 R CA 2.228 58.084 56.100 -0.405 0.000 0.952 16 R CB -1.289 28.694 30.300 -0.529 0.000 0.854 16 R HN 0.503 nan 8.270 nan 0.000 0.436 17 P HA -0.116 nan 4.420 nan 0.000 0.221 17 P C 0.160 177.443 177.300 -0.028 0.000 1.150 17 P CA 1.400 64.472 63.100 -0.047 0.000 0.800 17 P CB 0.048 31.723 31.700 -0.043 0.000 0.787 18 E N -0.330 119.848 120.200 -0.037 0.000 2.216 18 E HA -0.004 4.354 4.350 0.014 0.000 0.192 18 E C 2.215 178.799 176.600 -0.026 0.000 0.988 18 E CA 0.431 56.811 56.400 -0.034 0.000 0.834 18 E CB -0.414 29.268 29.700 -0.030 0.000 0.772 18 E HN 0.234 nan 8.360 nan 0.000 0.479 19 L N 0.675 121.924 121.223 0.044 0.000 2.072 19 L HA -0.110 4.238 4.340 0.014 0.000 0.205 19 L C 2.319 179.346 176.870 0.261 0.000 1.079 19 L CA 0.794 55.745 54.840 0.184 0.000 0.752 19 L CB -0.162 42.091 42.059 0.323 0.000 0.906 19 L HN 0.163 nan 8.230 nan 0.000 0.436 20 I N -0.295 120.422 120.570 0.244 0.000 2.208 20 I HA -0.339 3.839 4.170 0.014 0.000 0.245 20 I C 2.796 178.933 176.117 0.033 0.000 1.097 20 I CA 1.321 62.772 61.300 0.251 0.000 1.363 20 I CB -0.416 37.670 38.000 0.142 0.000 1.051 20 I HN 0.303 nan 8.210 nan 0.000 0.413 21 R N 1.479 121.966 120.500 -0.022 0.000 2.073 21 R HA -0.201 4.147 4.340 0.014 0.000 0.234 21 R C 2.515 178.716 176.300 -0.165 0.000 1.134 21 R CA 1.625 57.676 56.100 -0.081 0.000 0.952 21 R CB -0.340 29.915 30.300 -0.074 0.000 0.850 21 R HN 0.218 nan 8.270 nan 0.000 0.433 22 R N -0.772 119.570 120.500 -0.264 0.000 2.075 22 R HA -0.108 4.240 4.340 0.014 0.000 0.232 22 R C 1.286 177.209 176.300 -0.627 0.000 1.126 22 R CA 1.731 57.525 56.100 -0.510 0.000 0.963 22 R CB -0.083 29.746 30.300 -0.786 0.000 0.858 22 R HN 0.286 nan 8.270 nan 0.000 0.435 23 F N -0.926 118.874 119.950 -0.250 0.000 2.731 23 F HA 0.364 4.898 4.527 0.013 0.000 0.298 23 F C 1.209 176.703 175.800 -0.512 0.000 1.106 23 F CA 0.455 58.185 58.000 -0.450 0.000 1.329 23 F CB 0.637 39.198 39.000 -0.732 0.000 1.100 23 F HN 0.251 nan 8.300 nan 0.000 0.592 24 G N 0.617 109.262 108.800 -0.258 0.000 2.289 24 G HA2 -0.319 3.649 3.960 0.014 0.000 0.280 24 G HA3 -0.319 3.649 3.960 0.014 0.000 0.280 24 G C -0.359 174.439 174.900 -0.169 0.000 1.089 24 G CA -0.582 44.415 45.100 -0.172 0.000 0.939 24 G HN 0.355 nan 8.290 nan 0.000 0.499 25 Y N -0.063 120.244 120.300 0.011 0.000 2.465 25 Y HA 0.217 4.775 4.550 0.013 0.000 0.331 25 Y C 1.869 177.712 175.900 -0.095 0.000 1.102 25 Y CA -0.231 57.842 58.100 -0.045 0.000 1.358 25 Y CB 0.775 39.206 38.460 -0.049 0.000 1.213 25 Y HN 0.227 nan 8.280 nan 0.000 0.525 26 Q N 1.923 121.733 119.800 0.017 0.000 2.245 26 Q HA -0.005 4.343 4.340 0.014 0.000 0.201 26 Q C -0.392 175.503 176.000 -0.174 0.000 0.955 26 Q CA 0.794 56.558 55.803 -0.065 0.000 0.870 26 Q CB -0.075 28.624 28.738 -0.065 0.000 0.945 26 Q HN 0.719 nan 8.270 nan 0.000 0.461 27 N N -0.775 117.734 118.700 -0.318 0.000 2.284 27 N HA 0.147 4.895 4.740 0.014 0.000 0.300 27 N C 0.152 175.313 175.510 -0.582 0.000 1.047 27 N CA -0.207 52.418 53.050 -0.709 0.000 0.821 27 N CB 2.678 40.264 38.487 -1.501 0.000 1.337 27 N HN -0.238 nan 8.380 nan 0.000 0.482 28 V N 1.547 121.214 119.914 -0.411 0.000 3.026 28 V HA -0.103 4.025 4.120 0.014 0.000 0.265 28 V C 0.462 176.524 176.094 -0.053 0.000 1.121 28 V CA 1.417 63.632 62.300 -0.143 0.000 1.142 28 V CB -0.465 31.374 31.823 0.027 0.000 0.730 28 V HN 0.893 nan 8.190 nan 0.000 0.503 29 W N -0.660 120.645 121.300 0.007 0.000 3.290 29 W HA 0.299 4.967 4.660 0.013 0.000 0.287 29 W C 1.412 177.903 176.519 -0.046 0.000 1.288 29 W CA 0.096 57.443 57.345 0.002 0.000 1.725 29 W CB -0.460 29.015 29.460 0.026 0.000 1.103 29 W HN 0.232 nan 8.180 nan 0.000 0.670 30 E N 0.731 120.782 120.200 -0.249 0.000 2.415 30 E HA 0.041 4.400 4.350 0.014 0.000 0.197 30 E C 0.330 176.617 176.600 -0.522 0.000 1.007 30 E CA -0.043 56.218 56.400 -0.232 0.000 0.890 30 E CB 0.369 29.948 29.700 -0.201 0.000 0.891 30 E HN -0.005 nan 8.360 nan 0.000 0.496 31 V N 5.067 124.591 119.914 -0.650 0.000 2.529 31 V HA 0.029 4.157 4.120 0.014 0.000 0.292 31 V C -1.810 174.102 176.094 -0.305 0.000 1.028 31 V CA -1.261 60.548 62.300 -0.819 0.000 1.074 31 V CB -0.120 31.465 31.823 -0.395 0.000 0.958 31 V HN 0.088 nan 8.190 nan 0.000 0.481 32 P HA 0.182 nan 4.420 nan 0.000 0.267 32 P C -0.620 176.711 177.300 0.052 0.000 1.200 32 P CA -0.019 63.053 63.100 -0.045 0.000 0.772 32 P CB 0.620 32.315 31.700 -0.008 0.000 0.855 33 R N 0.658 121.149 120.500 -0.015 0.000 2.781 33 R HA 0.634 4.982 4.340 0.014 0.000 0.269 33 R C -1.066 175.137 176.300 -0.162 0.000 1.025 33 R CA -1.295 54.719 56.100 -0.144 0.000 0.914 33 R CB 0.242 30.445 30.300 -0.161 0.000 1.236 33 R HN 0.049 nan 8.270 nan 0.000 0.465 34 L N 1.813 122.869 121.223 -0.279 0.000 2.319 34 L HA 0.210 4.558 4.340 0.014 0.000 0.280 34 L C 1.305 178.041 176.870 -0.224 0.000 1.099 34 L CA 0.498 55.174 54.840 -0.275 0.000 0.828 34 L CB 0.834 42.598 42.059 -0.491 0.000 1.150 34 L HN 0.927 nan 8.230 nan 0.000 0.442 35 E N 3.230 123.343 120.200 -0.145 0.000 2.201 35 E HA 0.064 4.422 4.350 0.014 0.000 0.193 35 E C -0.176 176.356 176.600 -0.114 0.000 0.957 35 E CA 0.447 56.788 56.400 -0.099 0.000 0.858 35 E CB 0.641 30.308 29.700 -0.055 0.000 0.816 35 E HN 0.686 nan 8.360 nan 0.000 0.475 36 K N -1.732 118.594 120.400 -0.122 0.000 2.685 36 K HA 0.370 4.699 4.320 0.014 0.000 0.290 36 K C -1.643 174.901 176.600 -0.093 0.000 1.018 36 K CA -0.877 55.340 56.287 -0.115 0.000 0.860 36 K CB 1.581 34.033 32.500 -0.080 0.000 1.498 36 K HN -0.137 nan 8.250 nan 0.000 0.390 37 V N 1.466 121.325 119.914 -0.091 0.000 2.525 37 V HA 0.393 4.521 4.120 0.014 0.000 0.299 37 V C -0.959 175.075 176.094 -0.100 0.000 1.034 37 V CA -0.815 61.451 62.300 -0.057 0.000 0.863 37 V CB 1.758 33.575 31.823 -0.010 0.000 0.999 37 V HN 0.574 nan 8.190 nan 0.000 0.423 38 V N 6.373 126.242 119.914 -0.074 0.000 2.398 38 V HA 0.525 4.653 4.120 0.014 0.000 0.286 38 V C -0.136 175.897 176.094 -0.102 0.000 1.026 38 V CA -0.408 61.836 62.300 -0.094 0.000 0.868 38 V CB 1.728 33.514 31.823 -0.063 0.000 0.982 38 V HN 0.682 nan 8.190 nan 0.000 0.443 39 I N 4.869 125.349 120.570 -0.151 0.000 2.354 39 I HA 0.416 4.594 4.170 0.014 0.000 0.292 39 I C 0.094 176.154 176.117 -0.096 0.000 0.989 39 I CA -0.156 61.057 61.300 -0.145 0.000 1.188 39 I CB 1.247 39.088 38.000 -0.265 0.000 1.342 39 I HN 0.581 nan 8.210 nan 0.000 0.457 40 N N 6.782 125.448 118.700 -0.057 0.000 2.573 40 N HA 0.195 4.943 4.740 0.014 0.000 0.262 40 N C -1.158 174.335 175.510 -0.028 0.000 1.029 40 N CA -0.457 52.567 53.050 -0.043 0.000 0.882 40 N CB 1.446 39.914 38.487 -0.033 0.000 1.204 40 N HN 0.595 nan 8.380 nan 0.000 0.519 41 Q N 1.729 121.509 119.800 -0.034 0.000 2.303 41 Q HA 0.314 4.662 4.340 0.014 0.000 0.257 41 Q C 0.289 176.279 176.000 -0.017 0.000 0.941 41 Q CA -0.588 55.202 55.803 -0.021 0.000 0.931 41 Q CB 1.683 30.401 28.738 -0.033 0.000 1.215 41 Q HN 0.649 nan 8.270 nan 0.000 0.437 42 G N 2.478 111.274 108.800 -0.007 0.000 2.572 42 G HA2 0.405 4.374 3.960 0.014 0.000 0.261 42 G HA3 0.405 4.374 3.960 0.014 0.000 0.261 42 G C -0.223 174.673 174.900 -0.007 0.000 1.197 42 G CA -0.523 44.573 45.100 -0.007 0.000 0.870 42 G HN 0.511 nan 8.290 nan 0.000 0.548 43 L N 0.732 121.949 121.223 -0.009 0.000 2.357 43 L HA 0.511 4.860 4.340 0.014 0.000 0.273 43 L C 1.364 178.230 176.870 -0.006 0.000 1.080 43 L CA -0.279 54.556 54.840 -0.009 0.000 0.803 43 L CB 1.686 43.738 42.059 -0.012 0.000 1.174 43 L HN 0.740 nan 8.230 nan 0.000 0.443 44 G N 0.690 109.487 108.800 -0.006 0.000 2.495 44 G HA2 0.080 4.048 3.960 0.014 0.000 0.219 44 G HA3 0.080 4.048 3.960 0.014 0.000 0.219 44 G C 0.814 175.710 174.900 -0.007 0.000 1.875 44 G CA 0.070 45.167 45.100 -0.004 0.000 0.757 44 G HN 0.664 nan 8.290 nan 0.000 0.682 45 E N 0.455 120.649 120.200 -0.011 0.000 2.364 45 E HA 0.265 4.623 4.350 0.014 0.000 0.196 45 E C 2.499 179.089 176.600 -0.015 0.000 0.990 45 E CA 0.387 56.779 56.400 -0.013 0.000 0.886 45 E CB 0.388 30.078 29.700 -0.017 0.000 0.866 45 E HN 0.321 nan 8.360 nan 0.000 0.493 46 A N 2.086 124.896 122.820 -0.017 0.000 2.076 46 A HA -0.171 4.157 4.320 0.014 0.000 0.220 46 A C 1.432 179.007 177.584 -0.015 0.000 1.160 46 A CA 0.721 52.747 52.037 -0.018 0.000 0.653 46 A CB -0.414 18.574 19.000 -0.019 0.000 0.801 46 A HN 0.056 nan 8.150 nan 0.000 0.455 47 K N 1.056 121.448 120.400 -0.013 0.000 2.440 47 K HA -0.005 4.324 4.320 0.014 0.000 0.270 47 K C 0.001 176.594 176.600 -0.011 0.000 0.980 47 K CA 0.581 56.861 56.287 -0.012 0.000 0.953 47 K CB 0.112 32.606 32.500 -0.010 0.000 0.925 47 K HN 0.623 nan 8.250 nan 0.000 0.497 48 E N 1.797 121.991 120.200 -0.010 0.000 2.197 48 E HA -0.330 4.028 4.350 0.014 0.000 0.184 48 E C -0.787 175.807 176.600 -0.010 0.000 1.439 48 E CA 1.043 57.438 56.400 -0.009 0.000 0.688 48 E CB -1.479 28.217 29.700 -0.008 0.000 1.090 48 E HN 0.826 nan 8.360 nan 0.000 0.341 49 D N -0.354 120.040 120.400 -0.011 0.000 2.913 49 D HA 0.380 5.028 4.640 0.014 0.000 0.293 49 D C -1.590 174.703 176.300 -0.013 0.000 1.238 49 D CA -0.021 53.971 54.000 -0.012 0.000 0.738 49 D CB 0.704 41.496 40.800 -0.014 0.000 1.254 49 D HN 0.495 nan 8.370 nan 0.000 0.429 50 A N 1.262 124.074 122.820 -0.013 0.000 2.897 50 A HA 0.466 4.795 4.320 0.014 0.000 0.230 50 A C 0.559 178.134 177.584 -0.014 0.000 0.896 50 A CA -0.295 51.734 52.037 -0.013 0.000 1.114 50 A CB 0.147 19.140 19.000 -0.011 0.000 1.230 50 A HN 0.426 nan 8.150 nan 0.000 0.481 51 R N -0.947 119.543 120.500 -0.016 0.000 2.773 51 R HA 0.244 4.592 4.340 0.014 0.000 0.196 51 R C 0.781 177.068 176.300 -0.022 0.000 0.938 51 R CA 0.098 56.187 56.100 -0.018 0.000 1.265 51 R CB 0.275 30.564 30.300 -0.017 0.000 1.668 51 R HN 0.399 nan 8.270 nan 0.000 0.583 52 I N 1.127 121.683 120.570 -0.023 0.000 3.030 52 I HA -0.045 4.134 4.170 0.014 0.000 0.270 52 I C 1.885 177.987 176.117 -0.025 0.000 1.211 52 I CA 0.793 62.077 61.300 -0.027 0.000 1.479 52 I CB -0.297 37.687 38.000 -0.027 0.000 1.105 52 I HN 0.118 nan 8.210 nan 0.000 0.447 53 L N 1.224 122.434 121.223 -0.022 0.000 2.395 53 L HA -0.077 4.271 4.340 0.014 0.000 0.218 53 L C 2.157 179.013 176.870 -0.023 0.000 1.130 53 L CA 1.518 56.345 54.840 -0.022 0.000 0.826 53 L CB -0.378 41.669 42.059 -0.019 0.000 0.941 53 L HN 0.146 nan 8.230 nan 0.000 0.451 54 E N -0.495 119.692 120.200 -0.022 0.000 2.216 54 E HA -0.088 4.270 4.350 0.014 0.000 0.192 54 E C 1.874 178.460 176.600 -0.023 0.000 0.973 54 E CA 1.135 57.522 56.400 -0.022 0.000 0.851 54 E CB -0.049 29.639 29.700 -0.019 0.000 0.804 54 E HN 0.402 nan 8.360 nan 0.000 0.477 55 K N -0.034 120.350 120.400 -0.025 0.000 2.305 55 K HA 0.200 4.528 4.320 0.014 0.000 0.199 55 K C 1.880 178.463 176.600 -0.029 0.000 1.047 55 K CA 0.656 56.928 56.287 -0.027 0.000 0.976 55 K CB 0.215 32.697 32.500 -0.031 0.000 0.765 55 K HN 0.177 nan 8.250 nan 0.000 0.474 56 A N 1.491 124.293 122.820 -0.029 0.000 1.903 56 A HA 0.061 4.389 4.320 0.014 0.000 0.213 56 A C 2.354 179.916 177.584 -0.038 0.000 1.185 56 A CA 1.306 53.324 52.037 -0.031 0.000 0.628 56 A CB -0.432 18.551 19.000 -0.028 0.000 0.830 56 A HN 0.249 nan 8.150 nan 0.000 0.446 57 A N -0.677 122.121 122.820 -0.036 0.000 1.877 57 A HA -0.200 4.128 4.320 0.014 0.000 0.216 57 A C 2.126 179.685 177.584 -0.041 0.000 1.186 57 A CA 2.009 54.022 52.037 -0.040 0.000 0.620 57 A CB -0.541 18.438 19.000 -0.034 0.000 0.822 57 A HN 0.516 nan 8.150 nan 0.000 0.443 58 Q N -0.284 119.496 119.800 -0.033 0.000 2.364 58 Q HA -0.104 4.244 4.340 0.014 0.000 0.207 58 Q C 1.822 177.802 176.000 -0.033 0.000 0.970 58 Q CA 1.547 57.332 55.803 -0.030 0.000 0.888 58 Q CB -0.158 28.567 28.738 -0.022 0.000 0.951 58 Q HN 0.795 nan 8.270 nan 0.000 0.469 59 E N -0.696 119.481 120.200 -0.038 0.000 2.016 59 E HA -0.167 4.191 4.350 0.014 0.000 0.190 59 E C 1.540 178.098 176.600 -0.070 0.000 0.985 59 E CA 0.983 57.357 56.400 -0.042 0.000 0.802 59 E CB -0.071 29.606 29.700 -0.038 0.000 0.762 59 E HN 0.398 nan 8.360 nan 0.000 0.448 60 L N 0.692 121.865 121.223 -0.083 0.000 2.291 60 L HA 0.052 4.400 4.340 0.014 0.000 0.214 60 L C 2.070 178.875 176.870 -0.108 0.000 1.120 60 L CA 1.590 56.358 54.840 -0.120 0.000 0.799 60 L CB -0.347 41.643 42.059 -0.114 0.000 0.925 60 L HN 0.170 nan 8.230 nan 0.000 0.446 61 A N -1.019 121.756 122.820 -0.075 0.000 2.015 61 A HA -0.134 4.195 4.320 0.014 0.000 0.219 61 A C 2.120 179.676 177.584 -0.046 0.000 1.163 61 A CA 1.676 53.678 52.037 -0.059 0.000 0.646 61 A CB -0.591 18.383 19.000 -0.043 0.000 0.806 61 A HN 0.427 nan 8.150 nan 0.000 0.448 62 L N -0.850 120.347 121.223 -0.043 0.000 2.307 62 L HA 0.240 4.588 4.340 0.014 0.000 0.211 62 L C 1.937 178.793 176.870 -0.024 0.000 1.099 62 L CA 1.065 55.891 54.840 -0.023 0.000 0.816 62 L CB -0.233 41.819 42.059 -0.012 0.000 0.952 62 L HN 0.360 nan 8.230 nan 0.000 0.455 63 I N -0.574 119.953 120.570 -0.073 0.000 2.439 63 I HA -0.205 3.973 4.170 0.014 0.000 0.251 63 I C 2.035 178.141 176.117 -0.019 0.000 1.139 63 I CA 1.680 62.913 61.300 -0.113 0.000 1.438 63 I CB -0.378 37.420 38.000 -0.336 0.000 1.085 63 I HN 0.466 nan 8.210 nan 0.000 0.427 64 T N -3.504 111.018 114.554 -0.054 0.000 2.990 64 T HA 0.311 4.669 4.350 0.014 0.000 0.249 64 T C 1.569 176.261 174.700 -0.015 0.000 1.039 64 T CA 0.565 62.634 62.100 -0.051 0.000 1.036 64 T CB 0.879 69.633 68.868 -0.190 0.000 0.994 64 T HN 0.426 nan 8.240 nan 0.000 0.489 65 G N 1.603 110.394 108.800 -0.014 0.000 2.175 65 G HA2 -0.191 3.777 3.960 0.014 0.000 0.244 65 G HA3 -0.191 3.777 3.960 0.014 0.000 0.244 65 G C -0.159 174.731 174.900 -0.016 0.000 0.982 65 G CA 0.274 45.374 45.100 0.000 0.000 0.641 65 G HN 1.060 nan 8.290 nan 0.000 0.527 66 Q N -1.016 118.760 119.800 -0.041 0.000 2.501 66 Q HA 0.647 4.995 4.340 0.014 0.000 0.288 66 Q C -0.464 175.506 176.000 -0.051 0.000 1.051 66 Q CA -1.105 54.673 55.803 -0.041 0.000 0.788 66 Q CB 1.329 30.040 28.738 -0.045 0.000 1.469 66 Q HN 0.148 nan 8.270 nan 0.000 0.416 67 K N 1.887 122.262 120.400 -0.041 0.000 2.395 67 K HA 0.183 4.511 4.320 0.014 0.000 0.283 67 K C -2.155 174.414 176.600 -0.050 0.000 1.068 67 K CA -1.030 55.233 56.287 -0.041 0.000 1.039 67 K CB 0.086 32.567 32.500 -0.031 0.000 0.924 67 K HN 0.385 nan 8.250 nan 0.000 0.468 68 P HA 0.014 nan 4.420 nan 0.000 0.271 68 P C -1.426 175.845 177.300 -0.049 0.000 1.233 68 P CA -0.245 62.818 63.100 -0.062 0.000 0.789 68 P CB 0.967 32.629 31.700 -0.064 0.000 0.951 69 A N 1.339 124.129 122.820 -0.050 0.000 2.337 69 A HA 0.518 4.846 4.320 0.014 0.000 0.329 69 A C -0.764 176.798 177.584 -0.038 0.000 1.146 69 A CA -0.623 51.389 52.037 -0.040 0.000 0.800 69 A CB 0.824 19.800 19.000 -0.040 0.000 1.220 69 A HN 0.318 nan 8.150 nan 0.000 0.472 70 V N 2.943 122.839 119.914 -0.031 0.000 2.368 70 V HA 0.342 4.471 4.120 0.014 0.000 0.266 70 V C 0.829 176.909 176.094 -0.024 0.000 1.045 70 V CA 0.010 62.294 62.300 -0.027 0.000 0.899 70 V CB 0.701 32.510 31.823 -0.023 0.000 1.006 70 V HN 0.992 nan 8.190 nan 0.000 0.470 71 T N 4.299 118.839 114.554 -0.025 0.000 2.817 71 T HA 0.651 5.009 4.350 0.014 0.000 0.293 71 T C -0.126 174.563 174.700 -0.018 0.000 0.964 71 T CA -0.692 61.395 62.100 -0.022 0.000 1.085 71 T CB 1.053 69.907 68.868 -0.023 0.000 0.921 71 T HN 0.640 nan 8.240 nan 0.000 0.502 72 R N 1.377 121.868 120.500 -0.015 0.000 2.930 72 R HA 0.743 5.091 4.340 0.014 0.000 0.257 72 R C -0.619 175.675 176.300 -0.010 0.000 1.107 72 R CA -1.293 54.800 56.100 -0.012 0.000 0.999 72 R CB 1.761 32.054 30.300 -0.011 0.000 1.209 72 R HN 0.784 nan 8.270 nan 0.000 0.486 73 A N 1.599 124.414 122.820 -0.008 0.000 2.309 73 A HA 0.244 4.572 4.320 0.014 0.000 0.290 73 A C -0.377 177.204 177.584 -0.004 0.000 1.206 73 A CA -0.413 51.620 52.037 -0.006 0.000 0.850 73 A CB 0.043 19.040 19.000 -0.006 0.000 1.118 73 A HN 0.576 nan 8.150 nan 0.000 0.523 74 K N 1.917 122.314 120.400 -0.004 0.000 2.548 74 K HA -0.093 4.236 4.320 0.014 0.000 0.277 74 K C -0.335 176.266 176.600 0.000 0.000 1.001 74 K CA 1.002 57.288 56.287 -0.003 0.000 1.102 74 K CB 0.260 32.759 32.500 -0.003 0.000 0.848 74 K HN 0.618 nan 8.250 nan 0.000 0.487 75 K N 2.190 122.590 120.400 0.001 0.000 2.171 75 K HA 0.066 4.395 4.320 0.014 0.000 0.274 75 K C -0.428 176.176 176.600 0.006 0.000 1.110 75 K CA -0.212 56.077 56.287 0.003 0.000 0.952 75 K CB 0.291 32.792 32.500 0.002 0.000 1.309 75 K HN 0.569 nan 8.250 nan 0.000 0.414 76 S N 1.509 117.214 115.700 0.009 0.000 2.680 76 S HA 0.182 4.660 4.470 0.014 0.000 0.153 76 S C -0.070 174.543 174.600 0.021 0.000 1.224 76 S CA -1.047 57.160 58.200 0.013 0.000 1.197 76 S CB -0.761 62.445 63.200 0.010 0.000 1.634 76 S HN 0.445 nan 8.310 nan 0.000 0.422 77 I N 0.021 120.606 120.570 0.025 0.000 2.813 77 I HA 0.452 4.630 4.170 0.014 0.000 0.287 77 I C 1.184 177.332 176.117 0.052 0.000 1.196 77 I CA 0.094 61.419 61.300 0.042 0.000 1.421 77 I CB -0.433 37.593 38.000 0.043 0.000 1.365 77 I HN 0.288 nan 8.210 nan 0.000 0.591 78 S N 2.742 118.495 115.700 0.088 0.000 2.272 78 S HA 0.027 4.505 4.470 0.014 0.000 0.161 78 S C 1.200 175.852 174.600 0.086 0.000 1.293 78 S CA 0.814 59.079 58.200 0.108 0.000 2.027 78 S CB -0.388 62.921 63.200 0.182 0.000 0.565 78 S HN 0.896 nan 8.310 nan 0.000 0.364 79 N N -0.867 117.907 118.700 0.123 0.000 2.193 79 N HA 0.214 4.963 4.740 0.014 0.000 0.210 79 N C -1.029 174.342 175.510 -0.232 0.000 1.215 79 N CA -0.034 52.951 53.050 -0.107 0.000 0.901 79 N CB 0.362 38.690 38.487 -0.265 0.000 1.060 79 N HN 0.166 nan 8.380 nan 0.000 0.508 80 F N 2.083 122.031 119.950 -0.003 0.000 2.359 80 F HA 0.331 4.866 4.527 0.015 0.000 0.355 80 F C 0.196 175.994 175.800 -0.003 0.000 1.132 80 F CA -0.816 57.182 58.000 -0.003 0.000 1.246 80 F CB 0.497 39.496 39.000 -0.003 0.000 1.569 80 F HN -0.252 nan 8.300 nan 0.000 0.561 81 K N 3.210 123.668 120.400 0.097 0.000 2.320 81 K HA 0.106 4.435 4.320 0.014 0.000 0.273 81 K C -0.456 176.184 176.600 0.066 0.000 1.146 81 K CA 0.667 56.992 56.287 0.064 0.000 1.144 81 K CB -0.442 32.072 32.500 0.024 0.000 0.878 81 K HN 0.722 nan 8.250 nan 0.000 0.458 82 L N 4.912 126.173 121.223 0.064 0.000 2.804 82 L HA 0.297 4.645 4.340 0.014 0.000 0.294 82 L C -0.719 176.169 176.870 0.030 0.000 1.355 82 L CA -0.722 54.145 54.840 0.045 0.000 0.749 82 L CB 0.250 42.339 42.059 0.049 0.000 1.103 82 L HN 0.700 nan 8.230 nan 0.000 0.542 83 R N 0.442 120.957 120.500 0.025 0.000 3.853 83 R HA -0.189 4.160 4.340 0.014 0.000 0.500 83 R C -0.600 175.710 176.300 0.016 0.000 0.241 83 R CA 0.709 56.819 56.100 0.016 0.000 1.562 83 R CB -0.420 29.887 30.300 0.011 0.000 1.072 83 R HN 0.292 nan 8.270 nan 0.000 0.532 84 K N 1.235 121.642 120.400 0.010 0.000 2.762 84 K HA 0.476 4.804 4.320 0.014 0.000 0.180 84 K C -0.364 176.239 176.600 0.004 0.000 1.067 84 K CA 0.118 56.410 56.287 0.009 0.000 0.973 84 K CB 1.457 33.961 32.500 0.008 0.000 1.290 84 K HN 0.980 nan 8.250 nan 0.000 0.604 85 G N 2.576 111.377 108.800 0.003 0.000 3.276 85 G HA2 -0.269 3.699 3.960 0.014 0.000 0.679 85 G HA3 -0.269 3.699 3.960 0.014 0.000 0.679 85 G C -0.226 174.672 174.900 -0.003 0.000 0.911 85 G CA -0.557 44.542 45.100 -0.001 0.000 0.797 85 G HN 0.356 nan 8.290 nan 0.000 0.503 86 M N 4.318 123.915 119.600 -0.005 0.000 2.531 86 M HA 0.499 4.987 4.480 0.014 0.000 0.262 86 M C -1.700 174.595 176.300 -0.009 0.000 1.168 86 M CA -1.926 53.370 55.300 -0.006 0.000 0.926 86 M CB 1.059 33.655 32.600 -0.006 0.000 1.445 86 M HN 0.443 nan 8.290 nan 0.000 0.531 87 P HA 0.099 nan 4.420 nan 0.000 0.271 87 P C -0.405 176.888 177.300 -0.013 0.000 1.220 87 P CA 0.601 63.693 63.100 -0.013 0.000 0.768 87 P CB 0.535 32.226 31.700 -0.014 0.000 0.848 88 I N 1.130 121.692 120.570 -0.014 0.000 4.070 88 I HA 0.292 4.470 4.170 0.014 0.000 0.328 88 I C 1.234 177.342 176.117 -0.015 0.000 1.298 88 I CA 0.368 61.660 61.300 -0.013 0.000 1.173 88 I CB 0.394 38.387 38.000 -0.012 0.000 1.051 88 I HN 0.533 nan 8.210 nan 0.000 0.409 89 G N 0.778 109.567 108.800 -0.018 0.000 2.321 89 G HA2 0.452 4.420 3.960 0.014 0.000 0.296 89 G HA3 0.452 4.420 3.960 0.014 0.000 0.296 89 G C -1.808 173.075 174.900 -0.028 0.000 1.287 89 G CA -0.737 44.350 45.100 -0.022 0.000 0.846 89 G HN -0.089 nan 8.290 nan 0.000 0.508 90 L N 0.004 121.207 121.223 -0.034 0.000 2.333 90 L HA 0.866 5.214 4.340 0.014 0.000 0.269 90 L C 0.209 177.047 176.870 -0.052 0.000 1.010 90 L CA -0.948 53.865 54.840 -0.044 0.000 0.818 90 L CB 2.341 44.370 42.059 -0.050 0.000 1.306 90 L HN 0.652 nan 8.230 nan 0.000 0.430 91 R N 1.524 121.989 120.500 -0.059 0.000 2.564 91 R HA 0.762 5.110 4.340 0.014 0.000 0.284 91 R C -2.221 174.029 176.300 -0.083 0.000 1.031 91 R CA -0.466 55.592 56.100 -0.069 0.000 0.904 91 R CB 2.340 32.607 30.300 -0.055 0.000 1.199 91 R HN 0.439 nan 8.270 nan 0.000 0.443 92 V N 2.744 122.591 119.914 -0.111 0.000 2.638 92 V HA 0.393 4.521 4.120 0.014 0.000 0.306 92 V C -0.529 175.481 176.094 -0.141 0.000 1.052 92 V CA -0.716 61.507 62.300 -0.129 0.000 0.885 92 V CB 2.333 34.055 31.823 -0.169 0.000 0.999 92 V HN 0.802 nan 8.190 nan 0.000 0.424 93 T N 6.378 120.864 114.554 -0.114 0.000 2.801 93 T HA 0.556 4.914 4.350 0.014 0.000 0.306 93 T C -0.253 174.379 174.700 -0.113 0.000 1.020 93 T CA -0.200 61.837 62.100 -0.106 0.000 0.948 93 T CB 0.252 69.076 68.868 -0.074 0.000 0.962 93 T HN 0.347 nan 8.240 nan 0.000 0.465 94 L N 4.752 125.889 121.223 -0.143 0.000 2.276 94 L HA 0.579 4.927 4.340 0.014 0.000 0.286 94 L C 0.668 177.473 176.870 -0.110 0.000 1.061 94 L CA -0.562 54.201 54.840 -0.128 0.000 0.807 94 L CB 0.762 42.718 42.059 -0.171 0.000 1.177 94 L HN 0.409 nan 8.230 nan 0.000 0.429 95 R N 2.761 123.213 120.500 -0.080 0.000 2.867 95 R HA 0.699 5.047 4.340 0.014 0.000 0.268 95 R C -0.301 175.972 176.300 -0.044 0.000 1.014 95 R CA -1.021 55.031 56.100 -0.081 0.000 0.946 95 R CB 2.109 32.382 30.300 -0.046 0.000 1.208 95 R HN 0.539 nan 8.270 nan 0.000 0.477 96 R N 0.024 120.508 120.500 -0.026 0.000 3.772 96 R HA -0.284 4.064 4.340 0.014 0.000 0.499 96 R C 0.456 176.889 176.300 0.221 0.000 0.241 96 R CA 1.256 57.429 56.100 0.122 0.000 1.562 96 R CB -1.130 29.245 30.300 0.126 0.000 0.987 96 R HN 0.751 nan 8.270 nan 0.000 0.571 97 D N 0.800 121.395 120.400 0.326 0.000 2.133 97 D HA -0.111 4.537 4.640 0.014 0.000 0.192 97 D C 1.067 177.527 176.300 0.266 0.000 1.001 97 D CA 1.662 55.881 54.000 0.366 0.000 0.844 97 D CB -0.152 40.775 40.800 0.212 0.000 0.944 97 D HN 0.177 nan 8.370 nan 0.000 0.447 101 I N 1.036 121.823 120.570 0.362 0.000 2.335 101 I HA -0.299 3.879 4.170 0.014 0.000 0.251 101 I C 2.157 178.402 176.117 0.213 0.000 1.129 101 I CA 1.860 63.304 61.300 0.239 0.000 1.402 101 I CB -0.457 37.660 38.000 0.195 0.000 1.069 101 I HN 0.044 nan 8.210 nan 0.000 0.424 102 F N 0.862 120.873 119.950 0.102 0.000 2.234 102 F HA -0.092 4.439 4.527 0.007 0.000 0.296 102 F C 2.028 177.878 175.800 0.084 0.000 1.089 102 F CA 1.143 59.190 58.000 0.078 0.000 1.343 102 F CB 0.016 39.038 39.000 0.037 0.000 1.040 102 F HN -0.142 nan 8.300 nan 0.000 0.498 103 L N 0.867 122.127 121.223 0.063 0.000 2.156 103 L HA -0.131 4.217 4.340 0.014 0.000 0.208 103 L C 2.545 179.358 176.870 -0.095 0.000 1.095 103 L CA 1.626 56.445 54.840 -0.035 0.000 0.770 103 L CB -1.360 40.807 42.059 0.180 0.000 0.914 103 L HN 0.310 nan 8.230 nan 0.000 0.439 104 E N 0.468 120.678 120.200 0.017 0.000 2.047 104 E HA -0.270 4.088 4.350 0.014 0.000 0.191 104 E C 2.141 178.687 176.600 -0.089 0.000 0.987 104 E CA 1.453 57.854 56.400 0.001 0.000 0.799 104 E CB -0.017 29.729 29.700 0.076 0.000 0.752 104 E HN 0.483 nan 8.360 nan 0.000 0.449 105 K N 0.325 120.664 120.400 -0.102 0.000 2.057 105 K HA -0.150 4.178 4.320 0.014 0.000 0.206 105 K C 2.546 179.005 176.600 -0.236 0.000 1.050 105 K CA 1.154 57.372 56.287 -0.115 0.000 0.935 105 K CB -0.286 32.197 32.500 -0.028 0.000 0.715 105 K HN 0.148 nan 8.250 nan 0.000 0.439 106 L N 1.483 122.470 121.223 -0.394 0.000 2.043 106 L HA -0.192 4.157 4.340 0.014 0.000 0.212 106 L C 1.836 178.449 176.870 -0.428 0.000 1.075 106 L CA 1.736 56.286 54.840 -0.483 0.000 0.752 106 L CB -0.276 41.399 42.059 -0.641 0.000 0.891 106 L HN 0.389 nan 8.230 nan 0.000 0.432 107 L N -4.037 116.958 121.223 -0.381 0.000 2.590 107 L HA 0.333 4.681 4.340 0.014 0.000 0.227 107 L C 1.420 178.137 176.870 -0.256 0.000 1.099 107 L CA 0.565 55.188 54.840 -0.363 0.000 0.872 107 L CB -0.757 41.052 42.059 -0.417 0.000 1.088 107 L HN 0.027 nan 8.230 nan 0.000 0.479 108 N N -0.551 118.029 118.700 -0.201 0.000 2.205 108 N HA 0.231 4.979 4.740 0.014 0.000 0.201 108 N C 0.972 176.395 175.510 -0.145 0.000 1.128 108 N CA 0.498 53.464 53.050 -0.140 0.000 0.867 108 N CB 1.694 40.130 38.487 -0.085 0.000 0.996 108 N HN 0.279 nan 8.380 nan 0.000 0.503 109 V N -0.692 119.104 119.914 -0.196 0.000 3.570 109 V HA 0.224 4.352 4.120 0.014 0.000 0.193 109 V C 1.807 177.721 176.094 -0.300 0.000 1.386 109 V CA 0.721 62.904 62.300 -0.194 0.000 1.285 109 V CB -0.341 31.404 31.823 -0.129 0.000 1.237 109 V HN 0.078 nan 8.190 nan 0.000 0.553 110 A N -0.001 122.565 122.820 -0.423 0.000 1.898 110 A HA -0.022 4.307 4.320 0.014 0.000 0.216 110 A C 2.053 179.308 177.584 -0.548 0.000 1.181 110 A CA 1.649 53.299 52.037 -0.645 0.000 0.620 110 A CB -0.418 17.991 19.000 -0.986 0.000 0.819 110 A HN 0.441 nan 8.150 nan 0.000 0.442 111 L N -0.866 120.041 121.223 -0.526 0.000 2.109 111 L HA -0.063 4.286 4.340 0.014 0.000 0.207 111 L C -0.593 175.900 176.870 -0.629 0.000 1.086 111 L CA 1.078 55.508 54.840 -0.684 0.000 0.760 111 L CB -1.263 40.362 42.059 -0.723 0.000 0.910 111 L HN 0.239 nan 8.230 nan 0.000 0.437 112 P HA -0.110 nan 4.420 nan 0.000 0.221 112 P C 1.025 178.193 177.300 -0.219 0.000 1.150 112 P CA 1.115 64.053 63.100 -0.271 0.000 0.800 112 P CB -0.019 31.566 31.700 -0.192 0.000 0.787 113 R N -0.857 119.497 120.500 -0.243 0.000 2.328 113 R HA 0.143 4.492 4.340 0.014 0.000 0.200 113 R C 0.409 176.609 176.300 -0.167 0.000 0.983 113 R CA 0.101 56.092 56.100 -0.183 0.000 1.062 113 R CB -0.474 29.710 30.300 -0.193 0.000 0.956 113 R HN 0.274 nan 8.270 nan 0.000 0.479 114 I N 1.497 121.944 120.570 -0.205 0.000 2.353 114 I HA 0.176 4.355 4.170 0.014 0.000 0.293 114 I C 0.254 176.355 176.117 -0.025 0.000 0.992 114 I CA -0.589 60.635 61.300 -0.127 0.000 1.268 114 I CB 1.292 39.182 38.000 -0.183 0.000 1.387 114 I HN -0.064 nan 8.210 nan 0.000 0.478 115 R N 5.312 125.819 120.500 0.012 0.000 2.404 115 R HA 0.251 4.599 4.340 0.014 0.000 0.291 115 R C -0.121 176.224 176.300 0.075 0.000 1.025 115 R CA -0.489 55.633 56.100 0.035 0.000 0.991 115 R CB 0.648 30.958 30.300 0.016 0.000 1.053 115 R HN 0.687 nan 8.270 nan 0.000 0.479 116 D N 0.235 120.681 120.400 0.076 0.000 2.946 116 D HA -0.249 4.400 4.640 0.014 0.000 0.202 116 D C -0.124 176.234 176.300 0.097 0.000 1.068 116 D CA 0.842 54.883 54.000 0.068 0.000 1.011 116 D CB -1.168 39.658 40.800 0.044 0.000 1.105 116 D HN 0.404 nan 8.370 nan 0.000 0.425 117 F N 2.083 122.021 119.950 -0.021 0.000 2.537 117 F HA -0.111 4.422 4.527 0.010 0.000 0.402 117 F C 1.695 177.488 175.800 -0.011 0.000 1.005 117 F CA 1.148 59.134 58.000 -0.023 0.000 1.203 117 F CB 0.436 39.410 39.000 -0.043 0.000 0.955 117 F HN -0.058 nan 8.300 nan 0.000 0.547 118 R N 3.185 123.308 120.500 -0.629 0.000 2.041 118 R HA 0.445 4.793 4.340 0.014 0.000 0.221 118 R C 0.731 176.573 176.300 -0.763 0.000 1.196 118 R CA 0.866 56.673 56.100 -0.488 0.000 0.969 118 R CB -0.256 29.867 30.300 -0.294 0.000 0.858 118 R HN 0.893 nan 8.270 nan 0.000 0.444 119 G N -0.623 107.499 108.800 -1.129 0.000 2.335 119 G HA2 0.222 4.190 3.960 0.014 0.000 0.291 119 G HA3 0.222 4.190 3.960 0.014 0.000 0.291 119 G C -1.829 172.837 174.900 -0.390 0.000 1.261 119 G CA -0.890 43.735 45.100 -0.791 0.000 0.871 119 G HN 0.094 nan 8.290 nan 0.000 0.491 120 L N 0.684 121.894 121.223 -0.021 0.000 2.334 120 L HA 0.444 4.792 4.340 0.014 0.000 0.275 120 L C 0.203 177.282 176.870 0.350 0.000 1.036 120 L CA -1.011 53.941 54.840 0.186 0.000 0.807 120 L CB 1.731 43.846 42.059 0.093 0.000 1.231 120 L HN 0.576 nan 8.230 nan 0.000 0.438 121 N N 3.832 122.753 118.700 0.368 0.000 2.452 121 N HA 0.078 4.826 4.740 0.014 0.000 0.266 121 N C -1.772 174.058 175.510 0.533 0.000 1.209 121 N CA -1.187 52.066 53.050 0.338 0.000 0.929 121 N CB 0.843 39.459 38.487 0.214 0.000 1.063 121 N HN 0.306 nan 8.380 nan 0.000 0.472 122 P HA 0.037 nan 4.420 nan 0.000 0.249 122 P C -0.475 177.047 177.300 0.370 0.000 1.241 122 P CA 0.516 63.799 63.100 0.304 0.000 0.781 122 P CB 0.350 32.114 31.700 0.106 0.000 1.088 123 N N -0.689 118.214 118.700 0.337 0.000 2.322 123 N HA 0.023 4.771 4.740 0.014 0.000 0.181 123 N C 1.016 176.682 175.510 0.260 0.000 1.088 123 N CA 0.204 53.419 53.050 0.276 0.000 0.885 123 N CB -0.226 38.352 38.487 0.152 0.000 1.013 123 N HN -0.026 nan 8.380 nan 0.000 0.472 124 S N 1.097 116.901 115.700 0.174 0.000 2.988 124 S HA 0.067 4.545 4.470 0.014 0.000 0.237 124 S C -0.109 174.326 174.600 -0.275 0.000 0.989 124 S CA 0.272 58.377 58.200 -0.158 0.000 1.054 124 S CB -0.934 61.945 63.200 -0.536 0.000 0.818 124 S HN 0.156 nan 8.310 nan 0.000 0.526 125 F N 2.206 122.202 119.950 0.077 0.000 2.411 125 F HA 0.201 4.739 4.527 0.019 0.000 0.350 125 F C 1.246 177.061 175.800 0.024 0.000 1.114 125 F CA -1.448 56.608 58.000 0.092 0.000 1.135 125 F CB 0.844 39.907 39.000 0.104 0.000 1.120 125 F HN 0.106 nan 8.300 nan 0.000 0.495 126 D N 1.047 121.531 120.400 0.140 0.000 2.378 126 D HA 0.028 4.676 4.640 0.014 0.000 0.227 126 D C 1.719 178.070 176.300 0.084 0.000 1.012 126 D CA 0.917 54.963 54.000 0.076 0.000 0.905 126 D CB -0.100 40.718 40.800 0.031 0.000 0.895 126 D HN 0.783 nan 8.370 nan 0.000 0.532 127 G N 0.294 109.167 108.800 0.121 0.000 2.217 127 G HA2 -0.287 3.681 3.960 0.014 0.000 0.246 127 G HA3 -0.287 3.681 3.960 0.014 0.000 0.246 127 G C 1.141 176.072 174.900 0.051 0.000 0.990 127 G CA 0.071 45.213 45.100 0.071 0.000 0.627 127 G HN 0.343 nan 8.290 nan 0.000 0.522 128 R N 0.019 120.558 120.500 0.065 0.000 2.565 128 R HA 0.438 4.786 4.340 0.014 0.000 0.347 128 R C 1.522 177.857 176.300 0.057 0.000 1.010 128 R CA 0.828 56.954 56.100 0.043 0.000 1.126 128 R CB 0.267 30.586 30.300 0.033 0.000 1.331 128 R HN 1.431 nan 8.270 nan 0.000 0.552 129 G N 1.352 110.215 108.800 0.105 0.000 2.131 129 G HA2 -0.209 3.759 3.960 0.014 0.000 0.201 129 G HA3 -0.209 3.759 3.960 0.014 0.000 0.201 129 G C -0.254 174.770 174.900 0.207 0.000 1.000 129 G CA -0.381 44.799 45.100 0.134 0.000 0.680 129 G HN 0.240 nan 8.290 nan 0.000 0.514 130 N N -0.677 118.154 118.700 0.218 0.000 2.362 130 N HA 0.690 5.438 4.740 0.014 0.000 0.299 130 N C -1.296 174.287 175.510 0.122 0.000 1.170 130 N CA -0.487 52.657 53.050 0.156 0.000 0.825 130 N CB 1.799 40.328 38.487 0.069 0.000 1.299 130 N HN 0.183 nan 8.380 nan 0.000 0.502 131 Y N 0.285 120.502 120.300 -0.138 0.000 2.425 131 Y HA 0.419 4.979 4.550 0.016 0.000 0.344 131 Y C -1.014 174.799 175.900 -0.145 0.000 0.969 131 Y CA -0.681 57.212 58.100 -0.345 0.000 1.052 131 Y CB 1.292 39.465 38.460 -0.478 0.000 1.215 131 Y HN 0.393 nan 8.280 nan 0.000 0.451 132 N N 6.440 124.639 118.700 -0.836 0.000 2.238 132 N HA 0.668 5.416 4.740 0.014 0.000 0.302 132 N C -1.740 173.431 175.510 -0.565 0.000 1.072 132 N CA -0.562 52.202 53.050 -0.478 0.000 0.792 132 N CB 2.675 40.992 38.487 -0.283 0.000 1.425 132 N HN 0.741 nan 8.380 nan 0.000 0.478 133 L N -2.314 118.794 121.223 -0.191 0.000 2.540 133 L HA 0.902 5.251 4.340 0.014 0.000 0.256 133 L C -0.663 176.221 176.870 0.023 0.000 1.001 133 L CA -1.014 53.795 54.840 -0.052 0.000 0.843 133 L CB 2.150 44.289 42.059 0.133 0.000 1.436 133 L HN 0.487 nan 8.230 nan 0.000 0.410 134 G N 2.061 110.886 108.800 0.042 0.000 2.626 134 G HA2 0.621 4.590 3.960 0.014 0.000 0.304 134 G HA3 0.621 4.590 3.960 0.014 0.000 0.304 134 G C -0.972 173.974 174.900 0.077 0.000 1.385 134 G CA -0.607 44.525 45.100 0.054 0.000 0.957 134 G HN 0.562 nan 8.290 nan 0.000 0.504 135 L N 3.929 125.208 121.223 0.093 0.000 2.353 135 L HA 0.290 4.638 4.340 0.014 0.000 0.269 135 L C 1.713 178.633 176.870 0.083 0.000 1.085 135 L CA -0.702 54.193 54.840 0.092 0.000 0.938 135 L CB 0.731 42.864 42.059 0.123 0.000 1.312 135 L HN 0.628 nan 8.230 nan 0.000 0.429 136 R N 0.754 121.293 120.500 0.064 0.000 2.177 136 R HA -0.067 4.281 4.340 0.014 0.000 0.221 136 R C 0.211 176.543 176.300 0.054 0.000 1.110 136 R CA 0.986 57.118 56.100 0.053 0.000 0.875 136 R CB -0.005 30.322 30.300 0.044 0.000 0.810 136 R HN 0.450 nan 8.270 nan 0.000 0.437 137 E N 1.868 122.094 120.200 0.044 0.000 2.259 137 E HA 0.068 4.426 4.350 0.014 0.000 0.281 137 E C 0.089 176.712 176.600 0.039 0.000 1.027 137 E CA -0.029 56.395 56.400 0.040 0.000 0.838 137 E CB 1.077 30.795 29.700 0.030 0.000 1.066 137 E HN 0.168 nan 8.360 nan 0.000 0.401 138 Q N 0.946 120.781 119.800 0.058 0.000 2.225 138 Q HA 0.274 4.622 4.340 0.014 0.000 0.177 138 Q C 0.628 176.649 176.000 0.035 0.000 1.073 138 Q CA -0.785 55.064 55.803 0.076 0.000 1.134 138 Q CB 0.581 29.398 28.738 0.131 0.000 1.210 138 Q HN 0.426 nan 8.270 nan 0.000 0.599 139 L N -1.090 120.160 121.223 0.045 0.000 3.539 139 L HA -0.151 4.197 4.340 0.014 0.000 0.431 139 L C 0.331 177.177 176.870 -0.039 0.000 0.816 139 L CA 0.729 55.581 54.840 0.021 0.000 2.053 139 L CB -1.587 40.480 42.059 0.013 0.000 1.490 139 L HN 0.786 nan 8.230 nan 0.000 0.523 140 I N -4.725 115.783 120.570 -0.103 0.000 4.057 140 I HA 0.317 4.495 4.170 0.014 0.000 0.334 140 I C 0.396 176.263 176.117 -0.417 0.000 1.308 140 I CA -0.073 61.050 61.300 -0.295 0.000 1.125 140 I CB -0.075 37.662 38.000 -0.439 0.000 1.034 140 I HN 0.083 nan 8.210 nan 0.000 0.401 141 F N 2.863 122.798 119.950 -0.025 0.000 2.403 141 F HA 0.462 4.989 4.527 0.000 0.000 0.355 141 F C -1.592 174.206 175.800 -0.003 0.000 1.119 141 F CA -1.879 56.112 58.000 -0.015 0.000 1.007 141 F CB 1.267 40.272 39.000 0.009 0.000 1.194 141 F HN -0.261 nan 8.300 nan 0.000 0.443 142 P HA -0.223 nan 4.420 nan 0.000 0.217 142 P C 1.017 178.377 177.300 0.100 0.000 1.151 142 P CA 1.493 64.650 63.100 0.095 0.000 0.849 142 P CB 0.304 32.044 31.700 0.068 0.000 0.787 143 E N -0.266 120.006 120.200 0.120 0.000 2.051 143 E HA -0.093 4.265 4.350 0.014 0.000 0.192 143 E C 0.792 177.434 176.600 0.069 0.000 0.991 143 E CA 0.464 56.911 56.400 0.078 0.000 0.799 143 E CB -0.905 28.826 29.700 0.052 0.000 0.748 143 E HN 0.272 nan 8.360 nan 0.000 0.449 144 I N 2.504 123.126 120.570 0.088 0.000 2.948 144 I HA -0.119 4.059 4.170 0.014 0.000 0.284 144 I C 0.797 176.957 176.117 0.073 0.000 1.181 144 I CA 0.219 61.561 61.300 0.070 0.000 1.372 144 I CB -0.436 37.620 38.000 0.092 0.000 1.443 144 I HN 0.042 nan 8.210 nan 0.000 0.554 145 T N 6.221 120.809 114.554 0.056 0.000 2.802 145 T HA 0.067 4.426 4.350 0.014 0.000 0.305 145 T C -0.158 174.597 174.700 0.091 0.000 1.053 145 T CA -0.230 61.919 62.100 0.081 0.000 1.058 145 T CB 0.379 69.282 68.868 0.058 0.000 0.988 145 T HN 0.386 nan 8.240 nan 0.000 0.539 146 Y N 1.976 122.286 120.300 0.016 0.000 2.314 146 Y HA 0.281 4.840 4.550 0.015 0.000 0.334 146 Y C 0.760 176.667 175.900 0.011 0.000 1.266 146 Y CA -0.399 57.709 58.100 0.013 0.000 1.391 146 Y CB 0.340 38.806 38.460 0.011 0.000 1.306 146 Y HN 0.777 nan 8.280 nan 0.000 0.558 147 D N 3.593 123.514 120.400 -0.798 0.000 2.760 147 D HA -0.223 4.425 4.640 0.014 0.000 0.244 147 D C -0.376 175.713 176.300 -0.353 0.000 1.123 147 D CA 1.395 54.936 54.000 -0.764 0.000 0.719 147 D CB -0.791 39.249 40.800 -1.267 0.000 1.045 147 D HN 0.879 nan 8.370 nan 0.000 0.426 148 M N -0.324 119.162 119.600 -0.190 0.000 5.974 148 M HA -0.013 4.475 4.480 0.014 0.000 0.703 148 M C -0.262 176.010 176.300 -0.047 0.000 2.495 148 M CA 0.090 55.330 55.300 -0.100 0.000 0.162 148 M CB -0.672 31.875 32.600 -0.089 0.000 1.351 148 M HN -0.067 nan 8.290 nan 0.000 0.747 149 V N -0.369 119.525 119.914 -0.034 0.000 2.331 149 V HA 0.028 4.157 4.120 0.014 0.000 0.242 149 V C 1.224 177.321 176.094 0.006 0.000 1.034 149 V CA 1.832 64.136 62.300 0.006 0.000 1.027 149 V CB -0.192 31.647 31.823 0.027 0.000 0.667 149 V HN 0.411 nan 8.190 nan 0.000 0.457 150 D N 0.617 121.015 120.400 -0.003 0.000 2.323 150 D HA 0.163 4.811 4.640 0.014 0.000 0.239 150 D C 1.708 178.004 176.300 -0.007 0.000 1.129 150 D CA 0.810 54.810 54.000 0.000 0.000 0.865 150 D CB 0.448 41.248 40.800 -0.000 0.000 0.913 150 D HN 0.419 nan 8.370 nan 0.000 0.517 151 A N -0.134 122.678 122.820 -0.013 0.000 2.067 151 A HA 0.070 4.398 4.320 0.014 0.000 0.217 151 A C 1.024 178.601 177.584 -0.011 0.000 1.156 151 A CA 0.625 52.652 52.037 -0.018 0.000 0.683 151 A CB 0.172 19.157 19.000 -0.025 0.000 0.808 151 A HN 0.202 nan 8.150 nan 0.000 0.455 152 L N -1.927 119.294 121.223 -0.004 0.000 2.354 152 L HA 0.479 4.827 4.340 0.014 0.000 0.264 152 L C 0.747 177.624 176.870 0.012 0.000 1.008 152 L CA -0.934 53.907 54.840 0.000 0.000 0.819 152 L CB 1.888 43.946 42.059 -0.002 0.000 1.339 152 L HN 0.274 nan 8.230 nan 0.000 0.420 153 R N 0.185 120.692 120.500 0.012 0.000 1.128 153 R HA 0.530 4.878 4.340 0.014 0.000 0.078 153 R C 0.211 176.532 176.300 0.034 0.000 0.715 153 R CA 0.217 56.329 56.100 0.020 0.000 2.061 153 R CB 0.246 30.554 30.300 0.013 0.000 0.798 153 R HN 0.791 nan 8.270 nan 0.000 0.757 157 I N 0.986 121.586 120.570 0.050 0.000 2.392 157 I HA 0.650 4.829 4.170 0.014 0.000 0.295 157 I C 0.233 176.374 176.117 0.040 0.000 0.985 157 I CA -0.747 60.597 61.300 0.073 0.000 1.221 157 I CB 1.784 39.894 38.000 0.184 0.000 1.366 157 I HN 0.388 nan 8.210 nan 0.000 0.467 158 A N 6.347 129.186 122.820 0.031 0.000 2.363 158 A HA 0.611 4.939 4.320 0.014 0.000 0.296 158 A C -0.742 176.869 177.584 0.045 0.000 1.237 158 A CA -0.448 51.597 52.037 0.013 0.000 0.773 158 A CB 0.911 19.901 19.000 -0.017 0.000 1.153 158 A HN 0.438 nan 8.150 nan 0.000 0.473 159 V N 3.997 123.967 119.914 0.094 0.000 2.320 159 V HA 0.192 4.320 4.120 0.014 0.000 0.265 159 V C 0.114 176.239 176.094 0.052 0.000 1.048 159 V CA -0.353 62.005 62.300 0.098 0.000 0.865 159 V CB 0.857 32.789 31.823 0.181 0.000 1.043 159 V HN 0.583 nan 8.190 nan 0.000 0.474 160 V N 5.411 125.331 119.914 0.009 0.000 2.432 160 V HA 0.507 4.635 4.120 0.014 0.000 0.275 160 V C 0.668 176.751 176.094 -0.018 0.000 1.043 160 V CA 0.065 62.365 62.300 0.001 0.000 0.925 160 V CB 1.629 33.443 31.823 -0.015 0.000 0.985 160 V HN 0.999 nan 8.190 nan 0.000 0.466 161 T N 0.535 115.090 114.554 0.003 0.000 2.910 161 T HA 0.341 4.699 4.350 0.014 0.000 0.287 161 T C 0.900 175.596 174.700 -0.007 0.000 1.050 161 T CA 0.161 62.252 62.100 -0.015 0.000 1.011 161 T CB 1.876 70.744 68.868 0.001 0.000 1.195 161 T HN 0.685 nan 8.240 nan 0.000 0.540 162 T N -1.243 113.301 114.554 -0.016 0.000 3.129 162 T HA 0.429 4.787 4.350 0.014 0.000 0.251 162 T C 0.946 175.641 174.700 -0.008 0.000 1.117 162 T CA 0.027 62.123 62.100 -0.007 0.000 1.034 162 T CB -0.588 68.278 68.868 -0.004 0.000 0.968 162 T HN 0.992 nan 8.240 nan 0.000 0.526 163 A N 1.708 124.524 122.820 -0.007 0.000 2.488 163 A HA 0.316 4.644 4.320 0.014 0.000 0.249 163 A C 1.356 178.931 177.584 -0.014 0.000 1.083 163 A CA -0.496 51.530 52.037 -0.018 0.000 0.768 163 A CB 0.294 19.288 19.000 -0.011 0.000 1.017 163 A HN 0.319 nan 8.150 nan 0.000 0.496 164 E N 0.897 121.079 120.200 -0.029 0.000 2.285 164 E HA -0.028 4.330 4.350 0.014 0.000 0.194 164 E C 0.790 177.371 176.600 -0.030 0.000 0.997 164 E CA 1.430 57.817 56.400 -0.022 0.000 0.845 164 E CB -0.038 29.650 29.700 -0.021 0.000 0.782 164 E HN 0.874 nan 8.360 nan 0.000 0.491 165 T N -2.371 112.146 114.554 -0.061 0.000 2.887 165 T HA 0.313 4.672 4.350 0.014 0.000 0.292 165 T C 0.339 174.984 174.700 -0.092 0.000 1.087 165 T CA -0.839 61.217 62.100 -0.073 0.000 1.009 165 T CB 1.676 70.479 68.868 -0.109 0.000 1.203 165 T HN -0.387 nan 8.240 nan 0.000 0.518 166 D N 0.282 120.613 120.400 -0.115 0.000 2.183 166 D HA 0.013 4.661 4.640 0.014 0.000 0.203 166 D C 1.747 177.789 176.300 -0.429 0.000 0.969 166 D CA 1.028 54.870 54.000 -0.263 0.000 0.842 166 D CB -0.037 40.615 40.800 -0.246 0.000 0.957 166 D HN 0.704 nan 8.370 nan 0.000 0.484 167 E N 1.035 121.073 120.200 -0.271 0.000 2.023 167 E HA -0.159 4.199 4.350 0.014 0.000 0.196 167 E C 2.015 178.521 176.600 -0.157 0.000 1.003 167 E CA 1.083 57.360 56.400 -0.205 0.000 0.809 167 E CB -0.145 29.483 29.700 -0.121 0.000 0.755 167 E HN 0.398 nan 8.360 nan 0.000 0.449 168 E N 0.407 120.447 120.200 -0.266 0.000 2.077 168 E HA -0.185 4.173 4.350 0.014 0.000 0.193 168 E C 2.131 178.698 176.600 -0.056 0.000 0.989 168 E CA 0.932 57.157 56.400 -0.293 0.000 0.800 168 E CB -0.215 29.250 29.700 -0.391 0.000 0.746 168 E HN 0.276 nan 8.360 nan 0.000 0.452 169 A N 1.636 124.406 122.820 -0.084 0.000 1.902 169 A HA -0.219 4.109 4.320 0.014 0.000 0.217 169 A C 2.134 179.721 177.584 0.005 0.000 1.181 169 A CA 1.623 53.675 52.037 0.026 0.000 0.623 169 A CB -0.464 18.628 19.000 0.153 0.000 0.818 169 A HN 0.072 nan 8.150 nan 0.000 0.443 170 R N -0.557 119.761 120.500 -0.303 0.000 2.081 170 R HA -0.074 4.274 4.340 0.014 0.000 0.235 170 R C 2.364 178.610 176.300 -0.089 0.000 1.131 170 R CA 1.372 57.255 56.100 -0.362 0.000 0.960 170 R CB -0.410 29.472 30.300 -0.697 0.000 0.856 170 R HN 0.453 nan 8.270 nan 0.000 0.436 171 A N 1.155 123.987 122.820 0.020 0.000 1.883 171 A HA -0.202 4.126 4.320 0.014 0.000 0.217 171 A C 2.017 179.687 177.584 0.142 0.000 1.186 171 A CA 1.475 53.589 52.037 0.129 0.000 0.624 171 A CB -0.754 18.451 19.000 0.341 0.000 0.822 171 A HN 0.387 nan 8.150 nan 0.000 0.444 172 L N 0.008 121.324 121.223 0.156 0.000 1.971 172 L HA -0.190 4.158 4.340 0.014 0.000 0.215 172 L C 2.393 179.320 176.870 0.094 0.000 1.072 172 L CA 2.072 57.002 54.840 0.151 0.000 0.758 172 L CB -0.657 41.478 42.059 0.127 0.000 0.889 172 L HN 0.439 nan 8.230 nan 0.000 0.433 173 L N -0.690 120.538 121.223 0.009 0.000 2.012 173 L HA -0.251 4.097 4.340 0.014 0.000 0.210 173 L C 2.556 179.507 176.870 0.136 0.000 1.073 173 L CA 1.898 56.636 54.840 -0.170 0.000 0.748 173 L CB -0.832 41.084 42.059 -0.239 0.000 0.891 173 L HN 0.401 nan 8.230 nan 0.000 0.431 174 E N 0.106 120.479 120.200 0.289 0.000 2.153 174 E HA -0.196 4.163 4.350 0.014 0.000 0.194 174 E C 2.282 179.015 176.600 0.222 0.000 0.988 174 E CA 0.949 57.550 56.400 0.334 0.000 0.811 174 E CB -0.092 29.750 29.700 0.235 0.000 0.746 174 E HN 0.495 nan 8.360 nan 0.000 0.466 175 L N 0.433 121.758 121.223 0.170 0.000 2.341 175 L HA -0.079 4.269 4.340 0.014 0.000 0.214 175 L C 2.061 179.037 176.870 0.177 0.000 1.115 175 L CA 0.019 54.944 54.840 0.142 0.000 0.820 175 L CB -0.021 42.104 42.059 0.111 0.000 0.944 175 L HN 0.190 nan 8.230 nan 0.000 0.452 176 L N -0.197 121.162 121.223 0.227 0.000 2.217 176 L HA 0.060 4.408 4.340 0.014 0.000 0.211 176 L C 1.437 178.494 176.870 0.311 0.000 1.107 176 L CA 1.719 56.736 54.840 0.296 0.000 0.783 176 L CB -1.064 41.208 42.059 0.355 0.000 0.919 176 L HN 0.471 nan 8.230 nan 0.000 0.442 177 G N -1.847 107.150 108.800 0.327 0.000 2.157 177 G HA2 -0.201 3.768 3.960 0.014 0.000 0.118 177 G HA3 -0.201 3.768 3.960 0.014 0.000 0.118 177 G C -0.147 174.894 174.900 0.233 0.000 1.032 177 G CA -0.693 44.551 45.100 0.240 0.000 0.697 177 G HN 0.034 nan 8.290 nan 0.000 0.495 178 F N 1.884 121.801 119.950 -0.055 0.000 2.427 178 F HA 0.433 4.968 4.527 0.013 0.000 0.352 178 F C -1.192 174.387 175.800 -0.368 0.000 1.100 178 F CA -2.504 55.310 58.000 -0.310 0.000 1.191 178 F CB 1.148 39.790 39.000 -0.597 0.000 1.128 178 F HN -0.062 nan 8.300 nan 0.000 0.533 179 P HA 0.108 nan 4.420 nan 0.000 0.247 179 P C -0.764 176.474 177.300 -0.104 0.000 1.756 179 P CA 0.038 63.112 63.100 -0.044 0.000 1.117 179 P CB -0.544 31.215 31.700 0.098 0.000 1.869 180 F N 1.616 121.647 119.950 0.135 0.000 2.443 180 F HA 0.242 4.777 4.527 0.013 0.000 0.353 180 F C 2.410 178.241 175.800 0.051 0.000 1.101 180 F CA -0.352 57.712 58.000 0.106 0.000 1.226 180 F CB 0.856 39.925 39.000 0.116 0.000 1.140 180 F HN 0.173 nan 8.300 nan 0.000 0.557 181 R N 2.375 123.005 120.500 0.217 0.000 2.082 181 R HA -0.131 4.217 4.340 0.014 0.000 0.234 181 R C 0.319 176.686 176.300 0.112 0.000 1.136 181 R CA 1.680 57.832 56.100 0.087 0.000 0.935 181 R CB -0.015 30.323 30.300 0.063 0.000 0.842 181 R HN 0.727 nan 8.270 nan 0.000 0.430 182 K N 0.000 120.489 120.400 0.149 0.000 2.780 182 K HA 0.000 4.328 4.320 0.014 0.000 0.191 182 K CA 0.000 56.347 56.287 0.100 0.000 0.838 182 K CB 0.000 32.556 32.500 0.094 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543