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 3e9n_1_F DATA FIRST_RESID 4 DATA SEQUENCE KIAVVTGATG GMGIEIVKDL SRDHIVYALG RXPEHLAALA EIEGVEPIES DATA SEQUENCE DIVKEVLEEG GVDKLKNLDH VDTLVHAAXX XXXXXXXXXS VAEWHAHLDL DATA SEQUENCE NVIVPAELSR QLLPALRAAS GCVIYINXXX XXXXXXGNTI YAASKHALRG DATA SEQUENCE LADAFRKEEA NNGIRVSTVS PGXXXXXXXX XXXXXXXXXX XXXXXIEPKE DATA SEQUENCE IANAIRFVID AGETTQITNV DVRP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.636 176.600 0.061 0.000 0.988 4 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 4 K CB 0.000 32.265 32.500 -0.391 0.000 1.064 5 I N 1.506 122.180 120.570 0.173 0.000 2.509 5 I HA 0.594 4.764 4.170 0.000 0.000 0.293 5 I C -0.620 175.659 176.117 0.269 0.000 1.020 5 I CA -0.565 60.844 61.300 0.183 0.000 1.088 5 I CB 2.065 40.040 38.000 -0.042 0.000 1.267 5 I HN 0.725 nan 8.210 nan 0.000 0.430 6 A N 5.522 128.471 122.820 0.215 0.000 2.414 6 A HA 0.880 5.200 4.320 0.000 0.000 0.306 6 A C -1.288 176.338 177.584 0.069 0.000 1.054 6 A CA -0.570 51.493 52.037 0.042 0.000 0.724 6 A CB 1.733 20.619 19.000 -0.190 0.000 1.267 6 A HN 0.394 nan 8.150 nan 0.000 0.418 7 V N 2.004 121.908 119.914 -0.017 0.000 2.495 7 V HA 0.568 4.688 4.120 0.000 0.000 0.298 7 V C -0.674 175.362 176.094 -0.097 0.000 1.031 7 V CA -0.446 61.843 62.300 -0.019 0.000 0.871 7 V CB 1.640 33.424 31.823 -0.066 0.000 0.988 7 V HN 0.689 nan 8.190 nan 0.000 0.432 8 V N 3.887 123.761 119.914 -0.067 0.000 2.483 8 V HA 0.539 4.659 4.120 0.000 0.000 0.297 8 V C 0.275 176.331 176.094 -0.063 0.000 1.027 8 V CA -0.485 61.760 62.300 -0.092 0.000 0.855 8 V CB 2.242 34.022 31.823 -0.072 0.000 0.995 8 V HN 1.006 nan 8.190 nan 0.000 0.424 9 T N 0.646 115.156 114.554 -0.074 0.000 2.902 9 T HA 0.606 4.957 4.350 0.000 0.000 0.280 9 T C 1.030 175.719 174.700 -0.017 0.000 0.992 9 T CA 0.304 62.388 62.100 -0.027 0.000 1.015 9 T CB 1.492 70.363 68.868 0.005 0.000 1.044 9 T HN 2.045 nan 8.240 nan 0.000 0.520 10 G N 0.258 109.052 108.800 -0.011 0.000 2.249 10 G HA2 -0.114 3.846 3.960 0.000 0.000 0.273 10 G HA3 -0.114 3.846 3.960 0.000 0.000 0.273 10 G C 0.945 175.829 174.900 -0.027 0.000 1.036 10 G CA 0.224 45.313 45.100 -0.019 0.000 0.824 10 G HN 1.508 nan 8.290 nan 0.000 0.504 11 A N -0.554 122.252 122.820 -0.023 0.000 2.121 11 A HA 0.253 4.573 4.320 0.000 0.000 0.218 11 A C 2.424 179.994 177.584 -0.024 0.000 1.154 11 A CA 2.454 54.477 52.037 -0.022 0.000 0.679 11 A CB -0.346 18.645 19.000 -0.015 0.000 0.795 11 A HN 1.553 nan 8.150 nan 0.000 0.458 12 T N -3.541 110.992 114.554 -0.036 0.000 3.069 12 T HA 0.392 4.742 4.350 0.000 0.000 0.252 12 T C 0.962 175.571 174.700 -0.151 0.000 1.053 12 T CA 0.419 62.481 62.100 -0.062 0.000 0.964 12 T CB -0.042 68.807 68.868 -0.032 0.000 1.005 12 T HN 0.368 nan 8.240 nan 0.000 0.532 13 G N 0.185 108.921 108.800 -0.106 0.000 2.599 13 G HA2 0.460 4.420 3.960 0.000 0.000 0.264 13 G HA3 0.460 4.420 3.960 0.000 0.000 0.264 13 G C 1.159 176.016 174.900 -0.072 0.000 1.200 13 G CA -0.340 44.698 45.100 -0.103 0.000 0.896 13 G HN 0.253 nan 8.290 nan 0.000 0.536 14 G N -0.175 108.591 108.800 -0.057 0.000 2.476 14 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 14 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 14 G C 1.797 176.685 174.900 -0.020 0.000 1.164 14 G CA 1.205 46.285 45.100 -0.033 0.000 0.768 14 G HN 0.503 nan 8.290 nan 0.000 0.560 15 M N 0.551 120.141 119.600 -0.017 0.000 2.086 15 M HA -0.005 4.475 4.480 0.000 0.000 0.261 15 M C 2.885 179.175 176.300 -0.016 0.000 1.067 15 M CA 1.544 56.838 55.300 -0.011 0.000 1.116 15 M CB -0.564 32.032 32.600 -0.005 0.000 1.348 15 M HN 0.309 nan 8.290 nan 0.000 0.407 16 G N 0.756 109.543 108.800 -0.023 0.000 2.529 16 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 16 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 16 G C 1.386 176.272 174.900 -0.022 0.000 1.177 16 G CA 1.238 46.322 45.100 -0.026 0.000 0.773 16 G HN 0.453 nan 8.290 nan 0.000 0.573 17 I N 0.611 121.170 120.570 -0.018 0.000 2.118 17 I HA -0.187 3.983 4.170 0.000 0.000 0.241 17 I C 2.784 178.896 176.117 -0.008 0.000 1.070 17 I CA 1.434 62.729 61.300 -0.008 0.000 1.327 17 I CB -0.317 37.683 38.000 0.001 0.000 1.034 17 I HN 0.151 nan 8.210 nan 0.000 0.405 18 E N 0.878 121.073 120.200 -0.008 0.000 2.106 18 E HA -0.143 4.207 4.350 0.000 0.000 0.192 18 E C 2.287 178.881 176.600 -0.010 0.000 0.984 18 E CA 1.207 57.604 56.400 -0.005 0.000 0.806 18 E CB -0.243 29.456 29.700 -0.002 0.000 0.750 18 E HN 0.565 nan 8.360 nan 0.000 0.458 19 I N 0.631 121.190 120.570 -0.017 0.000 2.226 19 I HA -0.230 3.940 4.170 0.000 0.000 0.245 19 I C 2.441 178.535 176.117 -0.039 0.000 1.100 19 I CA 0.640 61.923 61.300 -0.029 0.000 1.374 19 I CB -0.243 37.734 38.000 -0.038 0.000 1.057 19 I HN -0.082 nan 8.210 nan 0.000 0.413 20 V N 0.995 120.888 119.914 -0.035 0.000 2.295 20 V HA -0.307 3.813 4.120 0.000 0.000 0.246 20 V C 2.446 178.525 176.094 -0.024 0.000 1.049 20 V CA 1.920 64.198 62.300 -0.036 0.000 1.024 20 V CB -0.678 31.127 31.823 -0.031 0.000 0.648 20 V HN 0.390 nan 8.190 nan 0.000 0.447 21 K N -0.126 120.266 120.400 -0.014 0.000 2.001 21 K HA -0.265 4.055 4.320 0.000 0.000 0.214 21 K C 2.131 178.732 176.600 0.002 0.000 1.050 21 K CA 2.014 58.298 56.287 -0.005 0.000 0.934 21 K CB -0.545 31.955 32.500 -0.001 0.000 0.718 21 K HN 0.508 nan 8.250 nan 0.000 0.443 22 D N 1.163 121.564 120.400 0.001 0.000 2.116 22 D HA -0.187 4.453 4.640 0.000 0.000 0.193 22 D C 1.934 178.246 176.300 0.021 0.000 0.998 22 D CA 1.268 55.275 54.000 0.012 0.000 0.836 22 D CB 0.046 40.852 40.800 0.009 0.000 0.951 22 D HN 0.143 nan 8.370 nan 0.000 0.449 23 L N 0.864 122.082 121.223 -0.009 0.000 2.141 23 L HA -0.144 4.196 4.340 0.000 0.000 0.209 23 L C 2.702 179.626 176.870 0.091 0.000 1.094 23 L CA 1.154 55.985 54.840 -0.015 0.000 0.763 23 L CB -0.469 41.478 42.059 -0.187 0.000 0.908 23 L HN 0.095 nan 8.230 nan 0.000 0.437 24 S N -0.232 115.491 115.700 0.040 0.000 2.469 24 S HA -0.167 4.303 4.470 0.000 0.000 0.238 24 S C 1.869 176.497 174.600 0.048 0.000 0.998 24 S CA 0.604 58.828 58.200 0.040 0.000 0.957 24 S CB -0.408 62.793 63.200 0.002 0.000 0.764 24 S HN 0.421 nan 8.310 nan 0.000 0.514 25 R N 1.898 122.432 120.500 0.057 0.000 2.193 25 R HA -0.032 4.308 4.340 0.000 0.000 0.229 25 R C 0.672 176.999 176.300 0.045 0.000 1.110 25 R CA 1.439 57.566 56.100 0.045 0.000 0.988 25 R CB -0.238 30.087 30.300 0.043 0.000 0.871 25 R HN 0.731 nan 8.270 nan 0.000 0.458 26 D N -2.681 117.768 120.400 0.082 0.000 2.567 26 D HA 0.055 4.695 4.640 0.000 0.000 0.268 26 D C -0.555 175.662 176.300 -0.139 0.000 1.448 26 D CA -0.324 53.670 54.000 -0.010 0.000 0.811 26 D CB -0.308 40.470 40.800 -0.037 0.000 1.192 26 D HN 0.086 nan 8.370 nan 0.000 0.488 27 H N -0.288 118.782 119.070 -0.000 0.000 2.851 27 H HA 0.577 5.133 4.556 0.000 0.000 0.372 27 H C -0.463 174.851 175.328 -0.023 0.000 1.158 27 H CA -0.588 55.462 56.048 0.003 0.000 1.159 27 H CB 2.027 31.791 29.762 0.003 0.000 1.757 27 H HN -0.153 nan 8.280 nan 0.000 0.546 28 I N 2.261 122.880 120.570 0.082 0.000 2.471 28 I HA 0.132 4.302 4.170 0.000 0.000 0.286 28 I C -0.345 175.748 176.117 -0.040 0.000 1.079 28 I CA -0.205 61.077 61.300 -0.030 0.000 1.398 28 I CB 0.502 38.468 38.000 -0.057 0.000 1.403 28 I HN 0.183 nan 8.210 nan 0.000 0.530 29 V N 7.500 127.326 119.914 -0.146 0.000 2.370 29 V HA 0.223 4.343 4.120 0.000 0.000 0.283 29 V C -0.610 175.327 176.094 -0.261 0.000 1.023 29 V CA -0.710 61.527 62.300 -0.106 0.000 0.857 29 V CB 0.541 32.320 31.823 -0.073 0.000 0.985 29 V HN 0.388 nan 8.190 nan 0.000 0.443 30 Y N 3.190 123.469 120.300 -0.036 0.000 2.535 30 Y HA 0.565 5.115 4.550 0.000 0.000 0.349 30 Y C 0.755 176.628 175.900 -0.044 0.000 0.992 30 Y CA -0.331 57.746 58.100 -0.037 0.000 1.248 30 Y CB 0.969 39.403 38.460 -0.043 0.000 1.124 30 Y HN 0.697 nan 8.280 nan 0.000 0.520 31 A N 5.258 128.102 122.820 0.039 0.000 2.280 31 A HA 0.564 4.884 4.320 0.000 0.000 0.320 31 A C -0.853 176.747 177.584 0.026 0.000 1.366 31 A CA -0.619 51.425 52.037 0.012 0.000 0.938 31 A CB -0.092 18.898 19.000 -0.016 0.000 1.157 31 A HN 0.680 nan 8.150 nan 0.000 0.536 32 L N 2.762 123.997 121.223 0.021 0.000 2.290 32 L HA 0.638 4.978 4.340 0.000 0.000 0.284 32 L C 0.877 177.754 176.870 0.010 0.000 1.078 32 L CA 0.991 55.843 54.840 0.019 0.000 0.815 32 L CB 1.381 43.448 42.059 0.013 0.000 1.162 32 L HN 0.812 nan 8.230 nan 0.000 0.435 33 G N 1.224 110.033 108.800 0.015 0.000 2.727 33 G HA2 0.903 4.863 3.960 0.000 0.000 0.289 33 G HA3 0.903 4.863 3.960 0.000 0.000 0.289 33 G C -1.385 173.526 174.900 0.019 0.000 1.418 33 G CA -0.139 44.970 45.100 0.014 0.000 0.818 33 G HN 0.646 nan 8.290 nan 0.000 0.486 37 E N 0.021 120.182 120.200 -0.066 0.000 2.072 37 E HA -0.198 4.152 4.350 0.000 0.000 0.190 37 E C 1.693 178.171 176.600 -0.204 0.000 0.982 37 E CA 1.558 57.854 56.400 -0.174 0.000 0.803 37 E CB -1.028 28.502 29.700 -0.283 0.000 0.755 37 E HN 0.547 nan 8.360 nan 0.000 0.453 38 H N -0.291 118.776 119.070 -0.005 0.000 2.462 38 H HA 0.170 4.726 4.556 0.000 0.000 0.292 38 H C 2.322 177.645 175.328 -0.008 0.000 1.049 38 H CA 1.055 57.100 56.048 -0.006 0.000 1.334 38 H CB 0.144 29.903 29.762 -0.006 0.000 1.404 38 H HN 0.271 nan 8.280 nan 0.000 0.544 39 L N 0.200 121.481 121.223 0.097 0.000 2.156 39 L HA -0.051 4.289 4.340 0.000 0.000 0.208 39 L C 2.797 179.677 176.870 0.016 0.000 1.095 39 L CA 0.659 55.528 54.840 0.049 0.000 0.770 39 L CB -0.330 41.752 42.059 0.040 0.000 0.914 39 L HN 0.204 nan 8.230 nan 0.000 0.439 40 A N 0.278 123.097 122.820 -0.001 0.000 1.841 40 A HA -0.187 4.133 4.320 0.000 0.000 0.214 40 A C 2.566 180.142 177.584 -0.012 0.000 1.195 40 A CA 1.682 53.711 52.037 -0.014 0.000 0.611 40 A CB -0.890 18.092 19.000 -0.029 0.000 0.835 40 A HN 0.368 nan 8.150 nan 0.000 0.443 41 A N -0.184 122.627 122.820 -0.015 0.000 1.906 41 A HA -0.288 4.032 4.320 0.000 0.000 0.222 41 A C 2.222 179.808 177.584 0.004 0.000 1.282 41 A CA 2.147 54.182 52.037 -0.004 0.000 0.675 41 A CB -1.020 17.987 19.000 0.012 0.000 0.838 41 A HN 0.532 nan 8.150 nan 0.000 0.469 42 L N -1.266 119.964 121.223 0.012 0.000 2.046 42 L HA -0.193 4.147 4.340 0.000 0.000 0.208 42 L C 3.009 179.871 176.870 -0.014 0.000 1.077 42 L CA 1.103 55.944 54.840 0.003 0.000 0.747 42 L CB -0.502 41.560 42.059 0.006 0.000 0.896 42 L HN 0.476 nan 8.230 nan 0.000 0.432 43 A N -0.051 122.759 122.820 -0.016 0.000 2.186 43 A HA -0.189 4.131 4.320 0.000 0.000 0.219 43 A C 2.282 179.851 177.584 -0.026 0.000 1.159 43 A CA 1.691 53.712 52.037 -0.027 0.000 0.680 43 A CB -0.724 18.262 19.000 -0.022 0.000 0.787 43 A HN 0.514 nan 8.150 nan 0.000 0.467 44 E N -0.008 120.180 120.200 -0.019 0.000 2.204 44 E HA 0.103 4.453 4.350 0.000 0.000 0.194 44 E C 0.770 177.359 176.600 -0.018 0.000 0.989 44 E CA 0.868 57.258 56.400 -0.016 0.000 0.824 44 E CB -0.664 29.029 29.700 -0.012 0.000 0.756 44 E HN 0.754 nan 8.360 nan 0.000 0.477 45 I N 1.582 122.139 120.570 -0.021 0.000 2.441 45 I HA 0.415 4.585 4.170 0.000 0.000 0.287 45 I C 0.927 177.027 176.117 -0.029 0.000 1.049 45 I CA -0.253 61.034 61.300 -0.021 0.000 1.381 45 I CB 1.360 39.348 38.000 -0.020 0.000 1.409 45 I HN 0.400 nan 8.210 nan 0.000 0.523 46 E N 4.595 124.781 120.200 -0.024 0.000 2.417 46 E HA 0.382 4.732 4.350 0.000 0.000 0.261 46 E C 1.102 177.680 176.600 -0.036 0.000 1.000 46 E CA 0.256 56.639 56.400 -0.028 0.000 0.919 46 E CB 0.233 29.922 29.700 -0.019 0.000 0.955 46 E HN 1.068 nan 8.360 nan 0.000 0.455 47 G N 0.817 109.584 108.800 -0.055 0.000 2.176 47 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 47 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 47 G C 0.373 175.197 174.900 -0.127 0.000 0.986 47 G CA 0.051 45.106 45.100 -0.076 0.000 0.643 47 G HN 1.349 nan 8.290 nan 0.000 0.522 48 V N 1.987 121.830 119.914 -0.118 0.000 2.370 48 V HA 0.485 4.605 4.120 0.000 0.000 0.279 48 V C -0.122 175.865 176.094 -0.178 0.000 1.029 48 V CA -0.685 61.526 62.300 -0.147 0.000 0.870 48 V CB 1.644 33.416 31.823 -0.085 0.000 0.984 48 V HN 0.289 nan 8.190 nan 0.000 0.451 49 E N 6.853 126.879 120.200 -0.290 0.000 2.103 49 E HA 0.293 4.643 4.350 0.000 0.000 0.254 49 E C -2.569 173.970 176.600 -0.102 0.000 0.940 49 E CA -1.743 54.515 56.400 -0.236 0.000 0.771 49 E CB 1.387 30.816 29.700 -0.453 0.000 1.153 49 E HN 0.459 nan 8.360 nan 0.000 0.428 50 P HA 0.240 nan 4.420 nan 0.000 0.272 50 P C -0.102 177.212 177.300 0.023 0.000 1.223 50 P CA -0.158 62.938 63.100 -0.007 0.000 0.784 50 P CB 1.123 32.819 31.700 -0.007 0.000 0.923 51 I N -0.212 120.378 120.570 0.033 0.000 2.531 51 I HA 0.223 4.393 4.170 0.000 0.000 0.283 51 I C 0.622 176.757 176.117 0.029 0.000 1.083 51 I CA -0.801 60.523 61.300 0.040 0.000 1.071 51 I CB 1.483 39.519 38.000 0.059 0.000 1.210 51 I HN 0.295 nan 8.210 nan 0.000 0.450 52 E N 3.881 124.095 120.200 0.024 0.000 2.376 52 E HA 0.519 4.869 4.350 0.000 0.000 0.266 52 E C -0.319 176.292 176.600 0.018 0.000 1.009 52 E CA 0.088 56.501 56.400 0.021 0.000 0.902 52 E CB 1.494 31.204 29.700 0.018 0.000 0.972 52 E HN 0.556 nan 8.360 nan 0.000 0.439 53 S N 1.073 116.783 115.700 0.016 0.000 2.543 53 S HA 0.321 4.791 4.470 0.000 0.000 0.274 53 S C -2.157 172.449 174.600 0.010 0.000 1.149 53 S CA -0.621 57.587 58.200 0.013 0.000 0.866 53 S CB 1.670 64.879 63.200 0.013 0.000 1.111 53 S HN 0.674 nan 8.310 nan 0.000 0.457 54 D N 4.175 124.580 120.400 0.007 0.000 2.473 54 D HA 0.249 4.889 4.640 0.000 0.000 0.226 54 D C 1.055 177.358 176.300 0.005 0.000 1.089 54 D CA -0.369 53.634 54.000 0.005 0.000 0.883 54 D CB 0.697 41.500 40.800 0.004 0.000 1.029 54 D HN 0.619 nan 8.370 nan 0.000 0.517 55 I N 3.289 123.862 120.570 0.005 0.000 2.252 55 I HA -0.223 3.947 4.170 0.000 0.000 0.245 55 I C 1.789 177.910 176.117 0.006 0.000 1.102 55 I CA 0.796 62.100 61.300 0.007 0.000 1.385 55 I CB 0.460 38.466 38.000 0.011 0.000 1.064 55 I HN 0.212 nan 8.210 nan 0.000 0.414 56 V N 1.779 121.695 119.914 0.002 0.000 2.255 56 V HA -0.341 3.779 4.120 0.000 0.000 0.247 56 V C 3.030 179.126 176.094 0.003 0.000 1.051 56 V CA 2.719 65.020 62.300 0.002 0.000 1.018 56 V CB -1.456 30.367 31.823 0.000 0.000 0.641 56 V HN 0.576 nan 8.190 nan 0.000 0.445 57 K N -0.036 120.365 120.400 0.002 0.000 2.009 57 K HA -0.278 4.042 4.320 0.000 0.000 0.210 57 K C 1.959 178.561 176.600 0.002 0.000 1.049 57 K CA 2.129 58.417 56.287 0.001 0.000 0.929 57 K CB -0.919 31.582 32.500 0.001 0.000 0.714 57 K HN 0.704 nan 8.250 nan 0.000 0.440 58 E N -0.057 120.144 120.200 0.003 0.000 2.072 58 E HA -0.071 4.279 4.350 0.000 0.000 0.191 58 E C 2.171 178.773 176.600 0.003 0.000 0.985 58 E CA 1.108 57.509 56.400 0.003 0.000 0.801 58 E CB -0.066 29.636 29.700 0.003 0.000 0.750 58 E HN 0.287 nan 8.360 nan 0.000 0.452 59 V N 1.206 121.123 119.914 0.005 0.000 2.379 59 V HA -0.194 3.926 4.120 0.000 0.000 0.245 59 V C 2.137 178.234 176.094 0.005 0.000 1.044 59 V CA 1.376 63.679 62.300 0.006 0.000 1.036 59 V CB -0.289 31.540 31.823 0.011 0.000 0.664 59 V HN 0.234 nan 8.190 nan 0.000 0.453 60 L N -0.835 120.390 121.223 0.004 0.000 2.168 60 L HA 0.025 4.365 4.340 0.000 0.000 0.203 60 L C 2.374 179.246 176.870 0.003 0.000 1.078 60 L CA 1.244 56.086 54.840 0.004 0.000 0.780 60 L CB -0.418 41.645 42.059 0.006 0.000 0.939 60 L HN 0.298 nan 8.230 nan 0.000 0.451 61 E N 0.326 120.527 120.200 0.002 0.000 2.079 61 E HA -0.080 4.270 4.350 0.000 0.000 0.191 61 E C 1.715 178.315 176.600 0.001 0.000 0.961 61 E CA 0.348 56.748 56.400 0.000 0.000 0.823 61 E CB 0.175 29.874 29.700 -0.002 0.000 0.789 61 E HN 0.333 nan 8.360 nan 0.000 0.459 62 E N -0.029 120.172 120.200 0.001 0.000 2.516 62 E HA 0.009 4.359 4.350 0.000 0.000 0.199 62 E C 0.774 177.375 176.600 0.001 0.000 1.069 62 E CA 0.381 56.781 56.400 0.001 0.000 0.876 62 E CB 0.179 29.879 29.700 0.001 0.000 0.843 62 E HN 0.417 nan 8.360 nan 0.000 0.530 63 G N 0.329 109.130 108.800 0.002 0.000 2.189 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 63 G C 0.411 175.313 174.900 0.002 0.000 0.975 63 G CA 0.063 45.165 45.100 0.003 0.000 0.644 63 G HN 0.684 nan 8.290 nan 0.000 0.537 64 G N -2.588 106.212 108.800 0.000 0.000 2.338 64 G HA2 0.557 4.517 3.960 0.000 0.000 0.295 64 G HA3 0.557 4.517 3.960 0.000 0.000 0.295 64 G C -1.214 173.684 174.900 -0.005 0.000 1.461 64 G CA 0.108 45.207 45.100 -0.003 0.000 0.817 64 G HN 1.137 nan 8.290 nan 0.000 0.556 65 V N 1.742 121.651 119.914 -0.009 0.000 2.407 65 V HA 0.275 4.395 4.120 0.000 0.000 0.278 65 V C 0.951 177.035 176.094 -0.017 0.000 1.037 65 V CA -0.327 61.967 62.300 -0.009 0.000 0.900 65 V CB 1.435 33.253 31.823 -0.008 0.000 0.983 65 V HN 0.809 nan 8.190 nan 0.000 0.459 66 D N 4.472 124.867 120.400 -0.010 0.000 2.108 66 D HA -0.197 4.443 4.640 0.000 0.000 0.190 66 D C 2.136 178.425 176.300 -0.019 0.000 0.995 66 D CA 2.259 56.252 54.000 -0.011 0.000 0.834 66 D CB 0.173 40.971 40.800 -0.002 0.000 0.967 66 D HN 0.677 nan 8.370 nan 0.000 0.446 67 K N 0.616 121.011 120.400 -0.010 0.000 2.574 67 K HA 0.018 4.338 4.320 0.000 0.000 0.193 67 K C 2.043 178.603 176.600 -0.066 0.000 1.035 67 K CA 0.431 56.713 56.287 -0.009 0.000 0.982 67 K CB -0.710 31.812 32.500 0.036 0.000 0.795 67 K HN 0.244 nan 8.250 nan 0.000 0.491 68 L N -1.021 120.152 121.223 -0.085 0.000 2.585 68 L HA 0.120 4.460 4.340 0.000 0.000 0.226 68 L C 1.962 178.746 176.870 -0.142 0.000 1.113 68 L CA 0.274 55.021 54.840 -0.155 0.000 0.876 68 L CB 0.304 42.298 42.059 -0.108 0.000 1.072 68 L HN 0.252 nan 8.230 nan 0.000 0.468 69 K N 0.272 120.617 120.400 -0.092 0.000 2.217 69 K HA -0.007 4.313 4.320 0.000 0.000 0.202 69 K C 0.980 177.536 176.600 -0.074 0.000 1.051 69 K CA 0.745 56.992 56.287 -0.067 0.000 0.952 69 K CB 0.157 32.633 32.500 -0.040 0.000 0.736 69 K HN 0.227 nan 8.250 nan 0.000 0.453 70 N N 0.877 119.521 118.700 -0.093 0.000 2.327 70 N HA 0.073 4.813 4.740 0.000 0.000 0.231 70 N C -0.676 174.767 175.510 -0.113 0.000 1.130 70 N CA 0.198 53.201 53.050 -0.079 0.000 0.845 70 N CB 0.395 38.850 38.487 -0.054 0.000 1.073 70 N HN 0.096 nan 8.380 nan 0.000 0.496 71 L N 1.311 122.437 121.223 -0.161 0.000 2.290 71 L HA 0.149 4.489 4.340 0.000 0.000 0.284 71 L C 1.157 177.962 176.870 -0.108 0.000 1.078 71 L CA -0.566 54.153 54.840 -0.201 0.000 0.815 71 L CB 1.048 42.923 42.059 -0.308 0.000 1.162 71 L HN 0.027 nan 8.230 nan 0.000 0.435 72 D N 0.299 120.662 120.400 -0.061 0.000 2.347 72 D HA -0.050 4.590 4.640 0.000 0.000 0.213 72 D C 0.314 176.687 176.300 0.121 0.000 0.985 72 D CA 0.620 54.643 54.000 0.039 0.000 0.879 72 D CB 0.153 41.007 40.800 0.090 0.000 0.919 72 D HN 0.584 nan 8.370 nan 0.000 0.526 73 H N -2.921 116.136 119.070 -0.020 0.000 3.024 73 H HA 0.531 5.087 4.556 0.000 0.000 0.324 73 H C -2.071 173.255 175.328 -0.004 0.000 1.347 73 H CA -1.064 54.979 56.048 -0.007 0.000 1.182 73 H CB 0.603 30.367 29.762 0.003 0.000 1.889 73 H HN -0.162 nan 8.280 nan 0.000 0.528 74 V N 2.162 122.101 119.914 0.042 0.000 2.577 74 V HA 0.130 4.250 4.120 0.000 0.000 0.303 74 V C 0.072 176.241 176.094 0.125 0.000 1.042 74 V CA -0.541 61.762 62.300 0.005 0.000 0.872 74 V CB 1.834 33.641 31.823 -0.026 0.000 0.998 74 V HN 0.879 nan 8.190 nan 0.000 0.423 75 D N 1.904 122.405 120.400 0.169 0.000 2.240 75 D HA 0.070 4.710 4.640 0.000 0.000 0.206 75 D C 0.353 176.724 176.300 0.119 0.000 0.963 75 D CA 1.027 55.136 54.000 0.181 0.000 0.863 75 D CB 0.829 41.774 40.800 0.241 0.000 0.973 75 D HN 0.570 nan 8.370 nan 0.000 0.501 76 T N 1.289 115.886 114.554 0.071 0.000 3.031 76 T HA 0.374 4.724 4.350 0.000 0.000 0.305 76 T C -0.925 173.716 174.700 -0.098 0.000 0.985 76 T CA -0.599 61.480 62.100 -0.036 0.000 1.008 76 T CB 2.190 70.968 68.868 -0.151 0.000 1.005 76 T HN -0.120 nan 8.240 nan 0.000 0.444 77 L N 4.813 125.955 121.223 -0.135 0.000 2.305 77 L HA 0.812 5.152 4.340 0.000 0.000 0.284 77 L C -1.212 175.448 176.870 -0.350 0.000 1.013 77 L CA -0.506 54.186 54.840 -0.246 0.000 0.819 77 L CB 1.241 43.144 42.059 -0.260 0.000 1.227 77 L HN 0.460 nan 8.230 nan 0.000 0.417 78 V N 4.986 124.686 119.914 -0.357 0.000 2.407 78 V HA 0.390 4.510 4.120 0.000 0.000 0.291 78 V C -0.471 175.415 176.094 -0.347 0.000 1.018 78 V CA -0.631 61.488 62.300 -0.303 0.000 0.842 78 V CB 1.131 32.853 31.823 -0.169 0.000 0.996 78 V HN 0.661 nan 8.190 nan 0.000 0.426 79 H N 4.457 123.443 119.070 -0.141 0.000 2.846 79 H HA 0.483 5.039 4.556 0.000 0.000 0.278 79 H C 0.526 175.835 175.328 -0.031 0.000 1.117 79 H CA 0.149 56.152 56.048 -0.075 0.000 1.406 79 H CB 1.513 31.248 29.762 -0.045 0.000 1.445 79 H HN 0.747 nan 8.280 nan 0.000 0.469 80 A N 2.744 125.597 122.820 0.054 0.000 2.585 80 A HA 0.466 4.786 4.320 0.000 0.000 0.266 80 A C 1.290 178.886 177.584 0.019 0.000 1.178 80 A CA 0.166 52.221 52.037 0.030 0.000 0.966 80 A CB 0.378 19.377 19.000 -0.002 0.000 1.170 80 A HN 0.651 nan 8.150 nan 0.000 0.558 94 V N 1.789 121.859 119.914 0.260 0.000 2.343 94 V HA -0.076 4.044 4.120 0.000 0.000 0.247 94 V C 3.095 179.378 176.094 0.316 0.000 1.051 94 V CA 2.636 65.084 62.300 0.247 0.000 1.036 94 V CB -1.712 30.218 31.823 0.178 0.000 0.654 94 V HN 1.054 nan 8.190 nan 0.000 0.451 95 A N -0.651 122.330 122.820 0.269 0.000 1.877 95 A HA -0.241 4.079 4.320 0.000 0.000 0.216 95 A C 2.249 179.961 177.584 0.213 0.000 1.186 95 A CA 1.821 54.008 52.037 0.250 0.000 0.620 95 A CB -0.535 18.554 19.000 0.149 0.000 0.822 95 A HN 0.545 nan 8.150 nan 0.000 0.443 96 E N -1.117 119.168 120.200 0.141 0.000 2.065 96 E HA -0.283 4.067 4.350 0.000 0.000 0.201 96 E C 1.836 178.468 176.600 0.054 0.000 1.016 96 E CA 1.783 58.224 56.400 0.068 0.000 0.818 96 E CB -0.298 29.370 29.700 -0.053 0.000 0.749 96 E HN 0.823 nan 8.360 nan 0.000 0.453 97 W N 0.489 121.800 121.300 0.018 0.000 2.317 97 W HA -0.230 4.430 4.660 0.000 0.000 0.318 97 W C 2.523 179.033 176.519 -0.016 0.000 1.227 97 W CA 1.482 58.797 57.345 -0.050 0.000 1.269 97 W CB -0.622 28.730 29.460 -0.180 0.000 1.155 97 W HN 0.298 nan 8.180 nan 0.000 0.484 98 H N -0.885 118.355 119.070 0.283 0.000 2.321 98 H HA -0.081 4.475 4.556 0.000 0.000 0.300 98 H C 2.185 177.585 175.328 0.120 0.000 1.087 98 H CA 1.862 58.015 56.048 0.176 0.000 1.319 98 H CB -1.058 28.778 29.762 0.124 0.000 1.379 98 H HN 0.195 nan 8.280 nan 0.000 0.501 99 A N 1.019 123.979 122.820 0.233 0.000 1.877 99 A HA -0.195 4.125 4.320 0.000 0.000 0.216 99 A C 2.229 179.841 177.584 0.048 0.000 1.186 99 A CA 1.393 53.498 52.037 0.113 0.000 0.620 99 A CB -0.727 18.322 19.000 0.082 0.000 0.822 99 A HN 0.447 nan 8.150 nan 0.000 0.443 100 H N -0.306 118.776 119.070 0.020 0.000 2.270 100 H HA -0.053 4.503 4.556 0.000 0.000 0.299 100 H C 2.113 177.444 175.328 0.004 0.000 1.077 100 H CA 2.013 58.048 56.048 -0.021 0.000 1.294 100 H CB -0.237 29.462 29.762 -0.106 0.000 1.371 100 H HN 0.394 nan 8.280 nan 0.000 0.491 101 L N 0.391 121.719 121.223 0.175 0.000 2.131 101 L HA -0.179 4.161 4.340 0.000 0.000 0.210 101 L C 2.263 179.182 176.870 0.081 0.000 1.092 101 L CA 0.835 55.756 54.840 0.134 0.000 0.759 101 L CB -0.322 41.848 42.059 0.184 0.000 0.903 101 L HN 0.175 nan 8.230 nan 0.000 0.435 102 D N 0.116 120.570 120.400 0.090 0.000 2.106 102 D HA -0.214 4.426 4.640 0.000 0.000 0.191 102 D C 2.003 178.308 176.300 0.009 0.000 0.997 102 D CA 1.442 55.474 54.000 0.054 0.000 0.834 102 D CB -0.037 40.800 40.800 0.061 0.000 0.956 102 D HN 0.160 nan 8.370 nan 0.000 0.448 103 L N 0.446 121.656 121.223 -0.020 0.000 2.168 103 L HA 0.083 4.423 4.340 0.000 0.000 0.203 103 L C 1.452 178.291 176.870 -0.052 0.000 1.078 103 L CA 1.246 56.057 54.840 -0.049 0.000 0.780 103 L CB -0.307 41.694 42.059 -0.097 0.000 0.939 103 L HN -0.141 nan 8.230 nan 0.000 0.451 104 N N -1.040 117.626 118.700 -0.057 0.000 2.354 104 N HA -0.033 4.707 4.740 0.000 0.000 0.179 104 N C 1.433 176.916 175.510 -0.046 0.000 1.021 104 N CA 1.537 54.563 53.050 -0.039 0.000 0.887 104 N CB 0.336 38.820 38.487 -0.006 0.000 0.974 104 N HN 0.310 nan 8.380 nan 0.000 0.437 105 V N -0.140 119.751 119.914 -0.039 0.000 3.054 105 V HA 0.190 4.310 4.120 0.000 0.000 0.227 105 V C 1.978 178.028 176.094 -0.074 0.000 1.252 105 V CA 0.052 62.313 62.300 -0.064 0.000 1.279 105 V CB 0.047 31.854 31.823 -0.026 0.000 1.118 105 V HN -0.029 nan 8.190 nan 0.000 0.504 106 I N 0.317 120.867 120.570 -0.034 0.000 2.286 106 I HA -0.140 4.030 4.170 0.000 0.000 0.245 106 I C 2.432 178.522 176.117 -0.045 0.000 1.104 106 I CA 1.042 62.324 61.300 -0.031 0.000 1.397 106 I CB -0.354 37.649 38.000 0.005 0.000 1.072 106 I HN 0.122 nan 8.210 nan 0.000 0.417 107 V N 1.796 121.689 119.914 -0.035 0.000 2.231 107 V HA -0.212 3.908 4.120 0.000 0.000 0.248 107 V C -0.175 175.878 176.094 -0.069 0.000 1.054 107 V CA 2.488 64.771 62.300 -0.029 0.000 1.015 107 V CB -1.820 29.999 31.823 -0.007 0.000 0.638 107 V HN 0.283 nan 8.190 nan 0.000 0.444 108 P HA -0.195 nan 4.420 nan 0.000 0.215 108 P C 1.682 178.794 177.300 -0.314 0.000 1.157 108 P CA 2.225 65.062 63.100 -0.439 0.000 0.874 108 P CB -0.207 31.227 31.700 -0.443 0.000 0.790 109 A N -0.384 122.307 122.820 -0.216 0.000 1.902 109 A HA -0.245 4.075 4.320 0.000 0.000 0.217 109 A C 2.341 179.844 177.584 -0.135 0.000 1.181 109 A CA 2.147 54.062 52.037 -0.203 0.000 0.623 109 A CB -1.253 17.663 19.000 -0.141 0.000 0.818 109 A HN 0.162 nan 8.150 nan 0.000 0.443 110 E N -0.620 119.534 120.200 -0.077 0.000 2.122 110 E HA -0.063 4.287 4.350 0.000 0.000 0.190 110 E C 1.772 178.365 176.600 -0.011 0.000 0.977 110 E CA 0.873 57.254 56.400 -0.032 0.000 0.820 110 E CB -0.318 29.372 29.700 -0.015 0.000 0.770 110 E HN 0.386 nan 8.360 nan 0.000 0.462 111 L N 0.131 121.356 121.223 0.004 0.000 2.056 111 L HA -0.057 4.283 4.340 0.000 0.000 0.207 111 L C 2.083 178.989 176.870 0.059 0.000 1.078 111 L CA 1.830 56.700 54.840 0.050 0.000 0.749 111 L CB -0.749 41.378 42.059 0.113 0.000 0.901 111 L HN 0.037 nan 8.230 nan 0.000 0.433 112 S N -0.387 115.336 115.700 0.039 0.000 2.368 112 S HA -0.208 4.262 4.470 0.000 0.000 0.225 112 S C 2.066 176.684 174.600 0.029 0.000 1.030 112 S CA 1.433 59.631 58.200 -0.004 0.000 0.999 112 S CB -0.416 62.614 63.200 -0.282 0.000 0.844 112 S HN 0.464 nan 8.310 nan 0.000 0.459 113 R N 1.104 121.606 120.500 0.003 0.000 2.080 113 R HA -0.150 4.190 4.340 0.000 0.000 0.236 113 R C 2.433 178.773 176.300 0.067 0.000 1.137 113 R CA 1.713 57.857 56.100 0.073 0.000 0.943 113 R CB -0.327 30.002 30.300 0.048 0.000 0.846 113 R HN 0.474 nan 8.270 nan 0.000 0.431 114 Q N 0.041 119.864 119.800 0.039 0.000 2.152 114 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 114 Q C 1.927 177.945 176.000 0.030 0.000 0.985 114 Q CA 1.480 57.301 55.803 0.029 0.000 0.863 114 Q CB -0.058 28.689 28.738 0.016 0.000 0.904 114 Q HN 0.402 nan 8.270 nan 0.000 0.422 115 L N 0.361 121.607 121.223 0.037 0.000 2.591 115 L HA -0.040 4.300 4.340 0.000 0.000 0.228 115 L C 1.593 178.501 176.870 0.063 0.000 1.133 115 L CA -0.405 54.454 54.840 0.032 0.000 0.880 115 L CB -0.017 42.051 42.059 0.014 0.000 1.033 115 L HN 0.220 nan 8.230 nan 0.000 0.450 116 L N 1.063 122.341 121.223 0.092 0.000 2.081 116 L HA -0.146 4.194 4.340 0.000 0.000 0.212 116 L C -0.268 176.646 176.870 0.073 0.000 1.080 116 L CA 2.274 57.183 54.840 0.114 0.000 0.754 116 L CB -1.421 40.715 42.059 0.130 0.000 0.893 116 L HN 0.163 nan 8.230 nan 0.000 0.433 117 P HA -0.070 nan 4.420 nan 0.000 0.216 117 P C 1.568 178.894 177.300 0.043 0.000 1.153 117 P CA 1.657 64.780 63.100 0.039 0.000 0.844 117 P CB -0.072 31.645 31.700 0.028 0.000 0.787 118 A N -0.506 122.337 122.820 0.039 0.000 1.933 118 A HA -0.155 4.165 4.320 0.000 0.000 0.218 118 A C 2.167 179.796 177.584 0.075 0.000 1.175 118 A CA 1.456 53.522 52.037 0.048 0.000 0.628 118 A CB -1.652 17.350 19.000 0.003 0.000 0.814 118 A HN 0.112 nan 8.150 nan 0.000 0.444 119 L N -1.407 119.857 121.223 0.067 0.000 2.072 119 L HA -0.114 4.226 4.340 0.000 0.000 0.205 119 L C 2.837 179.744 176.870 0.062 0.000 1.079 119 L CA 1.206 56.091 54.840 0.075 0.000 0.752 119 L CB -0.441 41.676 42.059 0.096 0.000 0.906 119 L HN 0.308 nan 8.230 nan 0.000 0.436 120 R N 0.061 120.591 120.500 0.050 0.000 2.075 120 R HA -0.103 4.237 4.340 0.000 0.000 0.232 120 R C 2.453 178.767 176.300 0.023 0.000 1.126 120 R CA 1.291 57.407 56.100 0.028 0.000 0.963 120 R CB -0.486 29.826 30.300 0.021 0.000 0.858 120 R HN 0.334 nan 8.270 nan 0.000 0.435 121 A N 0.964 123.805 122.820 0.035 0.000 1.972 121 A HA -0.086 4.234 4.320 0.000 0.000 0.219 121 A C 2.110 179.697 177.584 0.005 0.000 1.169 121 A CA 1.757 53.808 52.037 0.024 0.000 0.635 121 A CB -0.353 18.674 19.000 0.045 0.000 0.810 121 A HN 0.396 nan 8.150 nan 0.000 0.446 122 A N -1.702 121.141 122.820 0.040 0.000 2.275 122 A HA 0.446 4.766 4.320 0.000 0.000 0.212 122 A C 1.057 178.649 177.584 0.013 0.000 1.201 122 A CA 0.801 52.848 52.037 0.017 0.000 0.843 122 A CB -0.522 18.566 19.000 0.145 0.000 0.873 122 A HN 0.754 nan 8.150 nan 0.000 0.492 123 S N -0.117 115.591 115.700 0.012 0.000 3.447 123 S HA -0.136 4.334 4.470 0.000 0.000 0.371 123 S C 0.895 175.511 174.600 0.026 0.000 0.951 123 S CA 0.381 58.587 58.200 0.010 0.000 1.269 123 S CB -1.503 61.694 63.200 -0.005 0.000 0.919 123 S HN 1.214 nan 8.310 nan 0.000 0.516 124 G N -0.202 108.625 108.800 0.045 0.000 2.621 124 G HA2 0.433 4.393 3.960 0.000 0.000 0.271 124 G HA3 0.433 4.393 3.960 0.000 0.000 0.271 124 G C 0.088 175.013 174.900 0.042 0.000 1.236 124 G CA -0.045 45.089 45.100 0.056 0.000 0.958 124 G HN 0.726 nan 8.290 nan 0.000 0.512 125 C N 0.137 119.458 119.300 0.036 0.000 2.329 125 C HA 0.660 5.120 4.460 0.000 0.000 0.329 125 C C -0.083 174.910 174.990 0.004 0.000 1.275 125 C CA -0.533 58.499 59.018 0.022 0.000 1.726 125 C CB 0.064 27.807 27.740 0.005 0.000 2.291 125 C HN 0.436 nan 8.230 nan 0.000 0.514 126 V N 7.764 127.696 119.914 0.030 0.000 2.398 126 V HA 0.514 4.634 4.120 0.000 0.000 0.286 126 V C -0.123 175.899 176.094 -0.120 0.000 1.026 126 V CA -0.201 62.071 62.300 -0.047 0.000 0.868 126 V CB 1.366 33.254 31.823 0.108 0.000 0.982 126 V HN 0.739 nan 8.190 nan 0.000 0.443 127 I N 5.310 125.739 120.570 -0.235 0.000 2.447 127 I HA 0.462 4.632 4.170 0.000 0.000 0.287 127 I C -1.282 174.723 176.117 -0.187 0.000 1.023 127 I CA -0.545 60.673 61.300 -0.136 0.000 1.083 127 I CB 1.770 39.729 38.000 -0.068 0.000 1.245 127 I HN 0.494 nan 8.210 nan 0.000 0.434 128 Y N 6.158 126.527 120.300 0.116 0.000 2.335 128 Y HA 0.484 5.034 4.550 0.000 0.000 0.338 128 Y C 0.008 175.938 175.900 0.049 0.000 0.977 128 Y CA -1.037 57.125 58.100 0.103 0.000 1.114 128 Y CB 1.324 39.810 38.460 0.043 0.000 1.182 128 Y HN 0.243 nan 8.280 nan 0.000 0.463 129 I N 3.529 124.202 120.570 0.172 0.000 2.315 129 I HA 0.233 4.403 4.170 0.000 0.000 0.291 129 I C -0.055 176.104 176.117 0.070 0.000 1.006 129 I CA -0.588 60.769 61.300 0.095 0.000 1.265 129 I CB 0.652 38.688 38.000 0.059 0.000 1.387 129 I HN 0.682 nan 8.210 nan 0.000 0.475 141 N N 0.104 118.737 118.700 -0.112 0.000 2.096 141 N HA -0.155 4.585 4.740 0.000 0.000 0.195 141 N C 2.209 177.726 175.510 0.011 0.000 1.017 141 N CA 2.059 55.075 53.050 -0.056 0.000 0.870 141 N CB -0.134 38.330 38.487 -0.039 0.000 1.024 141 N HN 0.513 nan 8.380 nan 0.000 0.434 142 T N 0.848 115.393 114.554 -0.015 0.000 2.904 142 T HA 0.123 4.473 4.350 0.000 0.000 0.267 142 T C 1.979 176.635 174.700 -0.074 0.000 1.059 142 T CA 0.372 62.504 62.100 0.055 0.000 1.137 142 T CB 0.008 68.966 68.868 0.150 0.000 0.879 142 T HN 0.170 nan 8.240 nan 0.000 0.467 143 I N -0.399 119.909 120.570 -0.437 0.000 2.406 143 I HA -0.070 4.100 4.170 0.000 0.000 0.249 143 I C 2.062 177.914 176.117 -0.441 0.000 1.122 143 I CA 1.063 61.812 61.300 -0.919 0.000 1.431 143 I CB -0.263 37.059 38.000 -1.130 0.000 1.087 143 I HN 0.277 nan 8.210 nan 0.000 0.424 144 Y N 1.700 121.776 120.300 -0.374 0.000 2.184 144 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 144 Y C 2.572 178.416 175.900 -0.093 0.000 1.129 144 Y CA 1.463 59.424 58.100 -0.232 0.000 1.144 144 Y CB -0.258 38.091 38.460 -0.185 0.000 0.995 144 Y HN 0.081 nan 8.280 nan 0.000 0.513 145 A N 0.769 123.669 122.820 0.133 0.000 1.883 145 A HA -0.206 4.114 4.320 0.000 0.000 0.217 145 A C 2.390 180.075 177.584 0.168 0.000 1.186 145 A CA 2.242 54.372 52.037 0.156 0.000 0.624 145 A CB -1.589 17.541 19.000 0.216 0.000 0.822 145 A HN 0.635 nan 8.150 nan 0.000 0.444 146 A N 0.002 122.898 122.820 0.126 0.000 1.898 146 A HA -0.056 4.264 4.320 0.000 0.000 0.216 146 A C 2.509 180.165 177.584 0.121 0.000 1.181 146 A CA 2.346 54.495 52.037 0.188 0.000 0.620 146 A CB -0.841 18.375 19.000 0.359 0.000 0.819 146 A HN 0.960 nan 8.150 nan 0.000 0.442 147 S N 0.167 115.876 115.700 0.014 0.000 2.395 147 S HA -0.131 4.339 4.470 0.000 0.000 0.225 147 S C 1.907 176.459 174.600 -0.079 0.000 1.027 147 S CA 1.233 59.428 58.200 -0.007 0.000 0.965 147 S CB -0.326 62.879 63.200 0.007 0.000 0.812 147 S HN 0.662 nan 8.310 nan 0.000 0.482 148 K N 1.316 121.601 120.400 -0.191 0.000 2.032 148 K HA -0.232 4.088 4.320 0.000 0.000 0.209 148 K C 1.940 178.398 176.600 -0.237 0.000 1.048 148 K CA 1.996 58.115 56.287 -0.280 0.000 0.927 148 K CB -0.549 31.674 32.500 -0.462 0.000 0.712 148 K HN 0.537 nan 8.250 nan 0.000 0.441 149 H N -0.298 118.725 119.070 -0.079 0.000 2.389 149 H HA 0.033 4.589 4.556 0.000 0.000 0.299 149 H C 1.996 177.295 175.328 -0.049 0.000 1.081 149 H CA 1.511 57.530 56.048 -0.048 0.000 1.345 149 H CB -0.088 29.661 29.762 -0.021 0.000 1.393 149 H HN 0.452 nan 8.280 nan 0.000 0.520 150 A N 0.824 123.686 122.820 0.069 0.000 1.858 150 A HA -0.162 4.158 4.320 0.000 0.000 0.216 150 A C 2.250 179.798 177.584 -0.059 0.000 1.190 150 A CA 1.554 53.601 52.037 0.016 0.000 0.617 150 A CB -0.855 18.162 19.000 0.029 0.000 0.827 150 A HN 0.352 nan 8.150 nan 0.000 0.443 151 L N -0.226 120.939 121.223 -0.097 0.000 2.043 151 L HA -0.192 4.148 4.340 0.000 0.000 0.212 151 L C 2.430 179.167 176.870 -0.221 0.000 1.075 151 L CA 2.678 57.410 54.840 -0.180 0.000 0.752 151 L CB -0.593 41.373 42.059 -0.154 0.000 0.891 151 L HN 0.440 nan 8.230 nan 0.000 0.432 152 R N -0.204 120.212 120.500 -0.141 0.000 2.075 152 R HA -0.021 4.319 4.340 0.000 0.000 0.232 152 R C 2.230 178.483 176.300 -0.078 0.000 1.126 152 R CA 1.631 57.666 56.100 -0.108 0.000 0.963 152 R CB -1.364 28.890 30.300 -0.075 0.000 0.858 152 R HN 0.434 nan 8.270 nan 0.000 0.435 153 G N 1.152 109.927 108.800 -0.042 0.000 2.476 153 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 153 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 153 G C 1.334 176.202 174.900 -0.054 0.000 1.164 153 G CA 1.034 46.119 45.100 -0.026 0.000 0.768 153 G HN 0.390 nan 8.290 nan 0.000 0.560 154 L N 1.405 122.562 121.223 -0.110 0.000 2.043 154 L HA 0.031 4.371 4.340 0.000 0.000 0.212 154 L C 2.972 179.749 176.870 -0.156 0.000 1.075 154 L CA 2.512 57.263 54.840 -0.148 0.000 0.752 154 L CB -0.763 41.148 42.059 -0.247 0.000 0.891 154 L HN 0.240 nan 8.230 nan 0.000 0.432 155 A N -0.782 121.869 122.820 -0.281 0.000 1.873 155 A HA -0.171 4.149 4.320 0.000 0.000 0.215 155 A C 1.998 179.612 177.584 0.049 0.000 1.186 155 A CA 1.631 53.522 52.037 -0.243 0.000 0.616 155 A CB -0.885 17.925 19.000 -0.315 0.000 0.823 155 A HN 0.553 nan 8.150 nan 0.000 0.442 156 D N 0.360 120.768 120.400 0.014 0.000 2.104 156 D HA -0.100 4.540 4.640 0.000 0.000 0.194 156 D C 2.224 178.559 176.300 0.058 0.000 0.994 156 D CA 1.658 55.684 54.000 0.043 0.000 0.830 156 D CB -0.523 40.291 40.800 0.023 0.000 0.959 156 D HN 0.421 nan 8.370 nan 0.000 0.452 157 A N 0.565 123.419 122.820 0.057 0.000 1.877 157 A HA -0.174 4.146 4.320 0.000 0.000 0.216 157 A C 2.121 179.780 177.584 0.126 0.000 1.186 157 A CA 1.009 53.089 52.037 0.071 0.000 0.620 157 A CB -1.045 17.990 19.000 0.059 0.000 0.822 157 A HN 0.205 nan 8.150 nan 0.000 0.443 158 F N 0.831 120.783 119.950 0.004 0.000 2.120 158 F HA -0.215 4.312 4.527 0.000 0.000 0.300 158 F C 2.342 178.176 175.800 0.056 0.000 1.095 158 F CA 2.041 60.066 58.000 0.042 0.000 1.249 158 F CB -0.376 38.672 39.000 0.081 0.000 0.995 158 F HN 0.269 nan 8.300 nan 0.000 0.480 159 R N 0.662 121.195 120.500 0.054 0.000 2.097 159 R HA -0.228 4.112 4.340 0.000 0.000 0.236 159 R C 2.259 178.505 176.300 -0.089 0.000 1.135 159 R CA 2.350 58.426 56.100 -0.040 0.000 0.934 159 R CB -0.352 29.977 30.300 0.049 0.000 0.846 159 R HN 0.253 nan 8.270 nan 0.000 0.431 160 K N 0.279 120.657 120.400 -0.036 0.000 2.074 160 K HA -0.193 4.127 4.320 0.000 0.000 0.209 160 K C 2.159 178.719 176.600 -0.066 0.000 1.048 160 K CA 2.067 58.332 56.287 -0.036 0.000 0.926 160 K CB -0.162 32.333 32.500 -0.008 0.000 0.713 160 K HN 0.403 nan 8.250 nan 0.000 0.444 161 E N 0.480 120.628 120.200 -0.086 0.000 2.077 161 E HA -0.160 4.190 4.350 0.000 0.000 0.193 161 E C 1.366 177.864 176.600 -0.169 0.000 0.989 161 E CA 0.941 57.279 56.400 -0.103 0.000 0.800 161 E CB 0.183 29.842 29.700 -0.068 0.000 0.746 161 E HN 0.282 nan 8.360 nan 0.000 0.452 162 E N -0.617 119.406 120.200 -0.294 0.000 2.498 162 E HA 0.143 4.493 4.350 0.000 0.000 0.203 162 E C 1.466 177.962 176.600 -0.173 0.000 1.013 162 E CA 0.179 56.412 56.400 -0.278 0.000 0.927 162 E CB 0.691 30.103 29.700 -0.480 0.000 1.012 162 E HN 0.150 nan 8.360 nan 0.000 0.482 163 A N 2.029 124.769 122.820 -0.133 0.000 1.903 163 A HA -0.249 4.071 4.320 0.000 0.000 0.219 163 A C 1.831 179.379 177.584 -0.061 0.000 1.191 163 A CA 1.846 53.836 52.037 -0.079 0.000 0.638 163 A CB -0.772 18.195 19.000 -0.054 0.000 0.823 163 A HN 0.279 nan 8.150 nan 0.000 0.451 164 N N -0.242 118.424 118.700 -0.056 0.000 2.461 164 N HA -0.011 4.729 4.740 0.000 0.000 0.188 164 N C 0.114 175.601 175.510 -0.040 0.000 1.134 164 N CA 0.165 53.191 53.050 -0.040 0.000 0.878 164 N CB 0.062 38.530 38.487 -0.031 0.000 0.972 164 N HN 0.385 nan 8.380 nan 0.000 0.456 165 N N 0.013 118.682 118.700 -0.053 0.000 2.251 165 N HA 0.114 4.854 4.740 0.000 0.000 0.217 165 N C 0.885 176.372 175.510 -0.039 0.000 1.124 165 N CA 0.218 53.242 53.050 -0.044 0.000 0.843 165 N CB 0.955 39.411 38.487 -0.050 0.000 1.024 165 N HN 0.227 nan 8.380 nan 0.000 0.501 166 G N 0.705 109.482 108.800 -0.039 0.000 2.162 166 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 166 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 166 G C 0.063 174.946 174.900 -0.028 0.000 0.976 166 G CA -0.110 44.973 45.100 -0.029 0.000 0.655 166 G HN 0.338 nan 8.290 nan 0.000 0.533 167 I N 0.571 121.111 120.570 -0.049 0.000 2.428 167 I HA 0.462 4.632 4.170 0.000 0.000 0.296 167 I C 0.794 176.887 176.117 -0.040 0.000 0.985 167 I CA -0.754 60.521 61.300 -0.042 0.000 1.260 167 I CB 1.203 39.157 38.000 -0.077 0.000 1.389 167 I HN 0.002 nan 8.210 nan 0.000 0.484 168 R N 4.590 125.089 120.500 -0.002 0.000 2.460 168 R HA 0.709 5.049 4.340 0.000 0.000 0.303 168 R C -1.297 175.039 176.300 0.060 0.000 0.968 168 R CA -0.774 55.334 56.100 0.012 0.000 0.889 168 R CB 2.280 32.583 30.300 0.006 0.000 1.123 168 R HN 0.327 nan 8.270 nan 0.000 0.455 169 V N 1.375 121.342 119.914 0.088 0.000 2.540 169 V HA 0.486 4.606 4.120 0.000 0.000 0.302 169 V C -0.500 175.693 176.094 0.166 0.000 1.035 169 V CA -0.597 61.816 62.300 0.187 0.000 0.873 169 V CB 1.830 33.828 31.823 0.291 0.000 0.992 169 V HN 0.827 nan 8.190 nan 0.000 0.428 170 S N 3.013 118.824 115.700 0.184 0.000 2.540 170 S HA 0.797 5.267 4.470 0.000 0.000 0.275 170 S C -0.464 174.260 174.600 0.207 0.000 1.123 170 S CA -0.216 58.074 58.200 0.149 0.000 0.907 170 S CB 2.128 65.376 63.200 0.079 0.000 1.081 170 S HN 1.031 nan 8.310 nan 0.000 0.476 171 T N 0.619 115.274 114.554 0.169 0.000 2.855 171 T HA 0.745 5.096 4.350 0.000 0.000 0.281 171 T C -0.699 174.066 174.700 0.108 0.000 1.007 171 T CA -0.697 61.499 62.100 0.161 0.000 1.009 171 T CB 1.273 70.209 68.868 0.113 0.000 0.983 171 T HN 0.459 nan 8.240 nan 0.000 0.455 172 V N 2.848 122.820 119.914 0.097 0.000 2.384 172 V HA 0.529 4.649 4.120 0.000 0.000 0.287 172 V C -0.152 175.972 176.094 0.050 0.000 1.020 172 V CA -0.750 61.593 62.300 0.072 0.000 0.850 172 V CB 1.700 33.563 31.823 0.067 0.000 0.987 172 V HN 1.103 nan 8.190 nan 0.000 0.436 173 S N 7.044 122.765 115.700 0.034 0.000 2.622 173 S HA 0.475 4.945 4.470 0.000 0.000 0.283 173 S C -2.510 172.096 174.600 0.009 0.000 1.197 173 S CA -1.022 57.183 58.200 0.008 0.000 1.146 173 S CB 1.269 64.466 63.200 -0.005 0.000 1.007 173 S HN 0.531 nan 8.310 nan 0.000 0.478 174 P HA 0.588 nan 4.420 nan 0.000 0.288 174 P C 0.684 178.000 177.300 0.028 0.000 1.291 174 P CA 0.200 63.313 63.100 0.023 0.000 0.766 174 P CB 0.331 32.051 31.700 0.032 0.000 1.242 200 E N 6.882 127.085 120.200 0.004 0.000 2.415 200 E HA 0.073 4.423 4.350 0.000 0.000 0.263 200 E C -1.646 174.957 176.600 0.005 0.000 0.995 200 E CA -1.222 55.180 56.400 0.004 0.000 0.915 200 E CB 1.068 30.769 29.700 0.002 0.000 0.951 200 E HN 0.279 nan 8.360 nan 0.000 0.449 201 P HA -0.183 nan 4.420 nan 0.000 0.221 201 P C 1.156 178.459 177.300 0.005 0.000 1.145 201 P CA 1.988 65.091 63.100 0.004 0.000 0.795 201 P CB 0.238 31.938 31.700 0.000 0.000 0.775 202 K N 0.421 120.824 120.400 0.005 0.000 2.147 202 K HA -0.183 4.137 4.320 0.000 0.000 0.205 202 K C 1.862 178.467 176.600 0.010 0.000 1.049 202 K CA 1.417 57.708 56.287 0.007 0.000 0.936 202 K CB -1.324 31.180 32.500 0.006 0.000 0.722 202 K HN 0.207 nan 8.250 nan 0.000 0.446 203 E N 0.557 120.762 120.200 0.008 0.000 2.072 203 E HA -0.083 4.267 4.350 0.000 0.000 0.191 203 E C 2.066 178.676 176.600 0.017 0.000 0.985 203 E CA 0.989 57.394 56.400 0.009 0.000 0.801 203 E CB -0.247 29.454 29.700 0.003 0.000 0.750 203 E HN 0.516 nan 8.360 nan 0.000 0.452 204 I N 1.502 122.082 120.570 0.017 0.000 2.163 204 I HA -0.222 3.948 4.170 0.000 0.000 0.243 204 I C 2.439 178.571 176.117 0.026 0.000 1.085 204 I CA 1.225 62.539 61.300 0.023 0.000 1.347 204 I CB -1.658 36.353 38.000 0.018 0.000 1.044 204 I HN -0.040 nan 8.210 nan 0.000 0.408 205 A N 1.507 124.337 122.820 0.017 0.000 1.908 205 A HA -0.227 4.093 4.320 0.000 0.000 0.218 205 A C 2.089 179.692 177.584 0.033 0.000 1.181 205 A CA 1.936 53.982 52.037 0.015 0.000 0.627 205 A CB -0.783 18.221 19.000 0.007 0.000 0.818 205 A HN 0.470 nan 8.150 nan 0.000 0.445 206 N N 0.649 119.372 118.700 0.037 0.000 2.104 206 N HA -0.149 4.591 4.740 0.000 0.000 0.190 206 N C 1.851 177.420 175.510 0.098 0.000 1.024 206 N CA 1.634 54.718 53.050 0.056 0.000 0.853 206 N CB -0.646 37.861 38.487 0.033 0.000 1.008 206 N HN 0.501 nan 8.380 nan 0.000 0.424 207 A N 1.002 123.873 122.820 0.086 0.000 1.933 207 A HA -0.039 4.281 4.320 0.000 0.000 0.218 207 A C 2.348 180.031 177.584 0.165 0.000 1.175 207 A CA 0.855 52.977 52.037 0.141 0.000 0.628 207 A CB -0.570 18.488 19.000 0.097 0.000 0.814 207 A HN 0.192 nan 8.150 nan 0.000 0.444 208 I N -1.094 119.529 120.570 0.089 0.000 2.286 208 I HA -0.190 3.980 4.170 0.000 0.000 0.245 208 I C 2.595 178.739 176.117 0.045 0.000 1.104 208 I CA 1.394 62.723 61.300 0.048 0.000 1.397 208 I CB -0.156 37.847 38.000 0.005 0.000 1.072 208 I HN 0.258 nan 8.210 nan 0.000 0.417 209 R N 1.201 121.742 120.500 0.067 0.000 2.083 209 R HA -0.249 4.091 4.340 0.000 0.000 0.237 209 R C 2.189 178.548 176.300 0.098 0.000 1.137 209 R CA 1.876 58.019 56.100 0.072 0.000 0.951 209 R CB -1.172 29.176 30.300 0.080 0.000 0.851 209 R HN 0.336 nan 8.270 nan 0.000 0.434 210 F N 0.167 120.124 119.950 0.013 0.000 2.069 210 F HA -0.147 4.380 4.527 0.000 0.000 0.298 210 F C 1.913 177.724 175.800 0.018 0.000 1.113 210 F CA 1.769 59.778 58.000 0.015 0.000 1.214 210 F CB -0.765 38.243 39.000 0.013 0.000 0.978 210 F HN -0.107 nan 8.300 nan 0.000 0.474 211 V N 2.348 122.130 119.914 -0.220 0.000 2.332 211 V HA -0.316 3.804 4.120 0.000 0.000 0.248 211 V C 2.531 178.494 176.094 -0.219 0.000 1.055 211 V CA 2.264 64.387 62.300 -0.294 0.000 1.038 211 V CB -0.980 30.803 31.823 -0.067 0.000 0.651 211 V HN 0.628 nan 8.190 nan 0.000 0.450 212 I N -2.280 118.223 120.570 -0.112 0.000 2.761 212 I HA -0.014 4.156 4.170 0.000 0.000 0.261 212 I C 1.427 177.508 176.117 -0.061 0.000 1.198 212 I CA 1.381 62.647 61.300 -0.058 0.000 1.482 212 I CB -0.481 37.519 38.000 0.000 0.000 1.100 212 I HN 0.145 nan 8.210 nan 0.000 0.445 213 D N 2.477 122.822 120.400 -0.092 0.000 2.340 213 D HA 0.269 4.909 4.640 0.000 0.000 0.220 213 D C 1.126 177.356 176.300 -0.116 0.000 1.039 213 D CA 0.290 54.251 54.000 -0.065 0.000 0.866 213 D CB 0.242 41.032 40.800 -0.016 0.000 0.913 213 D HN 0.466 nan 8.370 nan 0.000 0.523 214 A N 0.539 123.234 122.820 -0.208 0.000 2.520 214 A HA 0.451 4.771 4.320 0.000 0.000 0.235 214 A C 1.303 178.830 177.584 -0.095 0.000 1.065 214 A CA 0.327 52.243 52.037 -0.201 0.000 0.764 214 A CB 0.122 18.970 19.000 -0.253 0.000 1.002 214 A HN 0.188 nan 8.150 nan 0.000 0.502 215 G N -0.365 108.398 108.800 -0.063 0.000 2.647 215 G HA2 0.400 4.360 3.960 0.000 0.000 0.271 215 G HA3 0.400 4.360 3.960 0.000 0.000 0.271 215 G C 0.972 175.853 174.900 -0.031 0.000 1.300 215 G CA 0.578 45.658 45.100 -0.033 0.000 0.997 215 G HN 1.178 nan 8.290 nan 0.000 0.533 216 E N -1.738 118.450 120.200 -0.021 0.000 2.112 216 E HA -0.073 4.277 4.350 0.000 0.000 0.190 216 E C 2.438 179.028 176.600 -0.017 0.000 0.979 216 E CA 1.839 58.228 56.400 -0.019 0.000 0.814 216 E CB -0.935 28.756 29.700 -0.015 0.000 0.762 216 E HN 0.814 nan 8.360 nan 0.000 0.460 217 T N -2.427 112.118 114.554 -0.014 0.000 3.219 217 T HA 0.283 4.633 4.350 0.000 0.000 0.249 217 T C 0.434 175.127 174.700 -0.011 0.000 1.099 217 T CA 0.584 62.677 62.100 -0.010 0.000 0.988 217 T CB 0.027 68.892 68.868 -0.005 0.000 0.999 217 T HN 0.183 nan 8.240 nan 0.000 0.550 218 T N 1.203 115.745 114.554 -0.019 0.000 2.883 218 T HA 0.551 4.901 4.350 0.000 0.000 0.301 218 T C -1.801 172.875 174.700 -0.039 0.000 1.158 218 T CA -0.828 61.259 62.100 -0.022 0.000 1.007 218 T CB 2.716 71.574 68.868 -0.017 0.000 1.186 218 T HN 0.265 nan 8.240 nan 0.000 0.499 219 Q N 2.130 121.910 119.800 -0.033 0.000 2.269 219 Q HA 0.390 4.730 4.340 0.000 0.000 0.263 219 Q C -1.445 174.538 176.000 -0.028 0.000 0.983 219 Q CA -0.710 55.071 55.803 -0.037 0.000 0.777 219 Q CB 0.994 29.722 28.738 -0.016 0.000 1.273 219 Q HN 0.507 nan 8.270 nan 0.000 0.440 220 I N 4.791 125.326 120.570 -0.059 0.000 2.294 220 I HA 0.060 4.230 4.170 0.000 0.000 0.295 220 I C 1.601 177.732 176.117 0.022 0.000 1.098 220 I CA 0.206 61.494 61.300 -0.020 0.000 1.277 220 I CB 0.157 38.096 38.000 -0.101 0.000 1.434 220 I HN 0.763 nan 8.210 nan 0.000 0.498 221 T N 2.195 116.776 114.554 0.045 0.000 3.043 221 T HA -0.007 4.343 4.350 0.000 0.000 0.263 221 T C 0.720 175.466 174.700 0.077 0.000 1.094 221 T CA 0.302 62.437 62.100 0.059 0.000 1.127 221 T CB -0.024 68.876 68.868 0.053 0.000 0.905 221 T HN 0.526 nan 8.240 nan 0.000 0.490 222 N N -0.590 118.159 118.700 0.081 0.000 2.446 222 N HA 0.458 5.198 4.740 0.000 0.000 0.272 222 N C -2.260 173.308 175.510 0.097 0.000 1.127 222 N CA -0.713 52.387 53.050 0.084 0.000 0.896 222 N CB 2.227 40.752 38.487 0.065 0.000 1.658 222 N HN -0.009 nan 8.380 nan 0.000 0.483 223 V N 1.917 121.887 119.914 0.094 0.000 2.577 223 V HA 0.452 4.572 4.120 0.000 0.000 0.303 223 V C -1.153 174.975 176.094 0.057 0.000 1.042 223 V CA -0.819 61.536 62.300 0.092 0.000 0.872 223 V CB 1.773 33.671 31.823 0.125 0.000 0.998 223 V HN 0.660 nan 8.190 nan 0.000 0.423 224 D N 3.657 124.080 120.400 0.039 0.000 2.280 224 D HA 0.515 5.155 4.640 0.000 0.000 0.236 224 D C -0.571 175.739 176.300 0.016 0.000 1.082 224 D CA -0.022 53.993 54.000 0.025 0.000 0.834 224 D CB 2.335 43.147 40.800 0.020 0.000 1.100 224 D HN 0.276 nan 8.370 nan 0.000 0.486 225 V N 3.157 123.081 119.914 0.017 0.000 2.495 225 V HA 0.544 4.664 4.120 0.000 0.000 0.298 225 V C 0.146 176.247 176.094 0.012 0.000 1.031 225 V CA -0.758 61.549 62.300 0.011 0.000 0.871 225 V CB 1.858 33.691 31.823 0.016 0.000 0.988 225 V HN 0.322 nan 8.190 nan 0.000 0.432 226 R N 3.351 123.855 120.500 0.007 0.000 2.837 226 R HA 0.818 5.158 4.340 0.000 0.000 0.271 226 R C -2.538 173.765 176.300 0.006 0.000 0.993 226 R CA -1.701 54.404 56.100 0.009 0.000 0.931 226 R CB 0.992 31.297 30.300 0.008 0.000 1.206 226 R HN 0.533 nan 8.270 nan 0.000 0.474 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.102 63.100 0.004 0.000 0.800 227 P CB 0.000 31.703 31.700 0.005 0.000 0.726