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 2ap2_1_A DATA FIRST_RESID -2 DATA SEQUENCE FVRDIVMTQS PSSLTVTAGE KVTMScKSSQ SLLNSGNQKN YLTWYQQKPG DATA SEQUENCE QPPKLLIYWA STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcQND DATA SEQUENCE YSYPLTFGAG TKLEP 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.809 175.800 0.015 0.000 0.967 -2 F CA 0.000 58.007 58.000 0.012 0.000 1.383 -2 F CB 0.000 39.007 39.000 0.012 0.000 1.145 -1 V N 7.276 126.868 119.914 -0.538 0.000 2.407 -1 V HA 0.469 4.590 4.120 0.002 0.000 0.278 -1 V C 0.887 176.594 176.094 -0.645 0.000 1.037 -1 V CA -0.386 61.666 62.300 -0.413 0.000 0.900 -1 V CB 1.406 33.092 31.823 -0.228 0.000 0.983 -1 V HN 0.806 nan 8.190 nan 0.000 0.459 0 R N 2.697 122.984 120.500 -0.354 0.000 2.183 0 R HA 0.073 4.414 4.340 0.002 0.000 0.090 0 R C 0.596 176.800 176.300 -0.161 0.000 0.503 0 R CA 1.098 57.065 56.100 -0.222 0.000 1.906 0 R CB -0.033 30.248 30.300 -0.032 0.000 0.472 0 R HN 0.795 nan 8.270 nan 0.000 0.701 1 D N -2.391 117.979 120.400 -0.050 0.000 2.186 1 D HA 0.350 4.991 4.640 0.002 0.000 0.316 1 D C -0.810 175.493 176.300 0.004 0.000 1.071 1 D CA 0.090 54.078 54.000 -0.020 0.000 0.869 1 D CB 0.671 41.475 40.800 0.007 0.000 1.623 1 D HN 0.296 nan 8.370 nan 0.000 0.531 2 I N 0.946 121.525 120.570 0.015 0.000 7.187 2 I HA -0.183 3.988 4.170 0.002 0.000 0.126 2 I C -1.033 175.100 176.117 0.027 0.000 1.836 2 I CA -0.304 61.010 61.300 0.023 0.000 2.037 2 I CB -0.471 37.542 38.000 0.021 0.000 3.610 2 I HN -0.250 nan 8.210 nan 0.000 0.169 3 V N 7.503 127.440 119.914 0.038 0.000 2.509 3 V HA 0.474 4.595 4.120 0.002 0.000 0.284 3 V C 0.512 176.634 176.094 0.045 0.000 1.047 3 V CA -0.483 61.845 62.300 0.046 0.000 0.952 3 V CB 1.643 33.499 31.823 0.055 0.000 0.988 3 V HN 0.458 nan 8.190 nan 0.000 0.469 4 M N 3.617 123.246 119.600 0.048 0.000 2.066 4 M HA 0.372 4.853 4.480 0.002 0.000 0.340 4 M C -0.217 176.128 176.300 0.074 0.000 1.053 4 M CA -0.197 55.131 55.300 0.046 0.000 0.983 4 M CB 0.928 33.539 32.600 0.019 0.000 1.520 4 M HN 0.572 nan 8.290 nan 0.000 0.428 5 T N 4.038 118.640 114.554 0.080 0.000 2.770 5 T HA 0.456 4.807 4.350 0.002 0.000 0.297 5 T C 0.124 174.890 174.700 0.110 0.000 0.997 5 T CA -0.507 61.648 62.100 0.092 0.000 0.949 5 T CB 1.030 69.946 68.868 0.080 0.000 0.941 5 T HN 0.487 nan 8.240 nan 0.000 0.457 6 Q N 1.989 121.865 119.800 0.128 0.000 2.245 6 Q HA 0.706 5.047 4.340 0.002 0.000 0.256 6 Q C -0.331 175.752 176.000 0.138 0.000 0.942 6 Q CA -0.806 55.092 55.803 0.158 0.000 0.896 6 Q CB 1.775 30.628 28.738 0.193 0.000 1.272 6 Q HN 0.793 nan 8.270 nan 0.000 0.442 7 S N 0.992 116.776 115.700 0.140 0.000 2.543 7 S HA 0.589 5.060 4.470 0.002 0.000 0.274 7 S C -3.007 171.650 174.600 0.095 0.000 1.149 7 S CA -1.348 56.914 58.200 0.104 0.000 0.866 7 S CB 1.646 64.896 63.200 0.084 0.000 1.111 7 S HN 0.236 nan 8.310 nan 0.000 0.457 8 P HA 0.307 nan 4.420 nan 0.000 0.274 8 P C 0.932 178.277 177.300 0.074 0.000 1.246 8 P CA -0.515 62.623 63.100 0.062 0.000 0.795 8 P CB 0.718 32.443 31.700 0.043 0.000 1.006 9 S N -1.094 114.647 115.700 0.069 0.000 2.377 9 S HA 0.036 4.507 4.470 0.002 0.000 0.223 9 S C 0.809 175.447 174.600 0.064 0.000 1.030 9 S CA 0.789 59.034 58.200 0.075 0.000 0.970 9 S CB -0.321 62.921 63.200 0.071 0.000 0.830 9 S HN 0.366 nan 8.310 nan 0.000 0.473 10 S N 0.648 116.380 115.700 0.052 0.000 2.599 10 S HA 0.813 5.284 4.470 0.002 0.000 0.294 10 S C -1.500 173.122 174.600 0.037 0.000 1.094 10 S CA -0.652 57.575 58.200 0.045 0.000 0.931 10 S CB 1.817 65.041 63.200 0.040 0.000 1.093 10 S HN 0.452 nan 8.310 nan 0.000 0.488 11 L N 2.409 123.652 121.223 0.033 0.000 2.845 11 L HA 0.340 4.681 4.340 0.002 0.000 0.253 11 L C -0.682 176.199 176.870 0.018 0.000 0.959 11 L CA 0.105 54.958 54.840 0.021 0.000 1.001 11 L CB 1.109 43.177 42.059 0.014 0.000 1.374 11 L HN 0.638 nan 8.230 nan 0.000 0.469 12 T N 3.314 117.877 114.554 0.015 0.000 2.853 12 T HA 0.439 4.790 4.350 0.002 0.000 0.298 12 T C -0.314 174.389 174.700 0.005 0.000 0.978 12 T CA 0.377 62.485 62.100 0.013 0.000 1.152 12 T CB 0.883 69.757 68.868 0.011 0.000 0.914 12 T HN 0.450 nan 8.240 nan 0.000 0.539 13 V N 3.314 123.231 119.914 0.005 0.000 2.876 13 V HA 0.760 4.881 4.120 0.002 0.000 0.312 13 V C -0.257 175.834 176.094 -0.005 0.000 1.085 13 V CA -0.567 61.730 62.300 -0.006 0.000 0.945 13 V CB 2.611 34.427 31.823 -0.012 0.000 1.017 13 V HN 0.913 nan 8.190 nan 0.000 0.428 14 T N 4.718 119.264 114.554 -0.013 0.000 2.797 14 T HA 0.719 5.070 4.350 0.002 0.000 0.279 14 T C 0.112 174.800 174.700 -0.020 0.000 0.991 14 T CA 0.220 62.312 62.100 -0.012 0.000 0.979 14 T CB 0.992 69.853 68.868 -0.012 0.000 0.943 14 T HN 1.656 nan 8.240 nan 0.000 0.444 15 A N 2.814 125.624 122.820 -0.017 0.000 2.616 15 A HA 0.425 4.746 4.320 0.002 0.000 0.234 15 A C 1.727 179.292 177.584 -0.032 0.000 1.024 15 A CA 0.976 52.999 52.037 -0.023 0.000 0.758 15 A CB -1.100 17.891 19.000 -0.016 0.000 0.939 15 A HN 2.169 nan 8.150 nan 0.000 0.510 16 G N 0.720 109.493 108.800 -0.045 0.000 2.363 16 G HA2 -0.306 3.655 3.960 0.002 0.000 0.238 16 G HA3 -0.306 3.655 3.960 0.002 0.000 0.238 16 G C 0.451 175.316 174.900 -0.059 0.000 1.062 16 G CA 0.759 45.829 45.100 -0.050 0.000 0.629 16 G HN 1.306 nan 8.290 nan 0.000 0.514 17 E N 1.218 121.387 120.200 -0.053 0.000 2.461 17 E HA 0.260 4.611 4.350 0.002 0.000 0.263 17 E C 0.286 176.840 176.600 -0.077 0.000 1.143 17 E CA 0.200 56.567 56.400 -0.055 0.000 0.994 17 E CB 0.244 29.917 29.700 -0.045 0.000 0.973 17 E HN 0.399 nan 8.360 nan 0.000 0.457 18 K N 2.957 123.312 120.400 -0.074 0.000 2.293 18 K HA 0.260 4.581 4.320 0.002 0.000 0.267 18 K C -0.970 175.575 176.600 -0.092 0.000 1.010 18 K CA -0.719 55.513 56.287 -0.093 0.000 0.875 18 K CB 1.030 33.482 32.500 -0.080 0.000 1.106 18 K HN 0.376 nan 8.250 nan 0.000 0.450 19 V N 0.888 120.729 119.914 -0.121 0.000 2.547 19 V HA 0.630 4.751 4.120 0.002 0.000 0.299 19 V C -0.529 175.484 176.094 -0.134 0.000 1.040 19 V CA -0.577 61.652 62.300 -0.119 0.000 0.913 19 V CB 1.350 33.090 31.823 -0.137 0.000 0.992 19 V HN 0.813 nan 8.190 nan 0.000 0.449 20 T N 2.826 117.318 114.554 -0.103 0.000 2.930 20 T HA 0.668 5.019 4.350 0.002 0.000 0.313 20 T C -0.556 174.103 174.700 -0.068 0.000 1.019 20 T CA -0.411 61.632 62.100 -0.095 0.000 1.004 20 T CB 0.912 69.744 68.868 -0.059 0.000 0.987 20 T HN 0.682 nan 8.240 nan 0.000 0.456 21 M N 2.664 122.203 119.600 -0.103 0.000 2.264 21 M HA 0.505 4.986 4.480 0.002 0.000 0.352 21 M C 0.387 176.760 176.300 0.120 0.000 1.173 21 M CA -0.526 54.768 55.300 -0.011 0.000 1.075 21 M CB 1.817 34.375 32.600 -0.069 0.000 1.621 21 M HN 0.669 nan 8.290 nan 0.000 0.457 22 S N 2.039 117.857 115.700 0.196 0.000 2.475 22 S HA 0.587 5.058 4.470 0.002 0.000 0.298 22 S C -1.302 173.494 174.600 0.327 0.000 1.119 22 S CA -0.666 57.681 58.200 0.247 0.000 1.085 22 S CB 1.202 64.488 63.200 0.144 0.000 1.028 22 S HN 0.896 nan 8.310 nan 0.000 0.489 23 c N 6.180 125.001 118.600 0.367 0.000 2.383 23 c HA 0.667 5.238 4.570 0.002 0.000 0.330 23 c C -0.864 173.376 174.090 0.251 0.000 1.168 23 c CA -0.612 55.871 56.329 0.257 0.000 1.374 23 c CB -0.485 42.081 42.510 0.093 0.000 2.014 23 c HN 1.004 nan 8.230 nan 0.000 0.439 24 K N 3.578 124.080 120.400 0.170 0.000 2.203 24 K HA 0.708 5.029 4.320 0.002 0.000 0.251 24 K C -0.386 176.291 176.600 0.130 0.000 0.944 24 K CA -0.186 56.191 56.287 0.150 0.000 0.829 24 K CB 2.057 34.612 32.500 0.092 0.000 1.125 24 K HN 0.765 nan 8.250 nan 0.000 0.430 25 S N 0.035 115.819 115.700 0.140 0.000 2.503 25 S HA 0.207 4.678 4.470 0.002 0.000 0.301 25 S C 0.560 175.200 174.600 0.066 0.000 1.087 25 S CA -0.877 57.383 58.200 0.100 0.000 1.042 25 S CB 1.822 65.097 63.200 0.124 0.000 1.043 25 S HN 0.480 nan 8.310 nan 0.000 0.489 26 S N 1.647 117.377 115.700 0.050 0.000 2.419 26 S HA -0.071 4.400 4.470 0.002 0.000 0.235 26 S C 0.552 175.169 174.600 0.029 0.000 1.019 26 S CA 1.198 59.422 58.200 0.040 0.000 0.982 26 S CB -0.300 62.925 63.200 0.041 0.000 0.789 26 S HN 0.799 nan 8.310 nan 0.000 0.490 27 Q N -0.199 119.616 119.800 0.026 0.000 2.456 27 Q HA 0.447 4.788 4.340 0.002 0.000 0.283 27 Q C -0.661 175.326 176.000 -0.020 0.000 1.084 27 Q CA -0.499 55.306 55.803 0.004 0.000 0.801 27 Q CB 1.802 30.546 28.738 0.010 0.000 1.434 27 Q HN 0.124 nan 8.270 nan 0.000 0.419 28 S N 0.378 116.034 115.700 -0.073 0.000 2.558 28 S HA 0.020 4.492 4.470 0.002 0.000 0.291 28 S C 0.169 174.594 174.600 -0.292 0.000 1.306 28 S CA 0.034 58.149 58.200 -0.141 0.000 1.056 28 S CB 0.191 63.281 63.200 -0.184 0.000 0.836 28 S HN 0.457 nan 8.310 nan 0.000 0.504 29 L N 4.457 125.570 121.223 -0.183 0.000 2.906 29 L HA 0.497 4.838 4.340 0.002 0.000 0.255 29 L C -0.241 176.491 176.870 -0.229 0.000 1.166 29 L CA 0.132 54.838 54.840 -0.224 0.000 0.977 29 L CB 0.282 42.371 42.059 0.049 0.000 1.313 29 L HN 0.619 nan 8.230 nan 0.000 0.549 30 L N 0.401 121.461 121.223 -0.273 0.000 2.292 30 L HA 0.326 4.667 4.340 0.002 0.000 0.284 30 L C 0.263 177.048 176.870 -0.143 0.000 1.065 30 L CA 0.078 54.855 54.840 -0.104 0.000 0.806 30 L CB 0.828 42.857 42.059 -0.051 0.000 1.175 30 L HN 0.235 nan 8.230 nan 0.000 0.431 31 N N 2.167 120.930 118.700 0.106 0.000 2.589 31 N HA 0.123 4.864 4.740 0.002 0.000 0.232 31 N C 0.386 175.948 175.510 0.086 0.000 1.015 31 N CA -0.165 53.004 53.050 0.197 0.000 0.931 31 N CB 0.691 39.369 38.487 0.319 0.000 1.150 31 N HN 0.749 nan 8.380 nan 0.000 0.512 32 S N 1.950 117.679 115.700 0.048 0.000 2.465 32 S HA -0.121 4.350 4.470 0.002 0.000 0.241 32 S C 1.826 176.438 174.600 0.021 0.000 1.000 32 S CA 1.060 59.271 58.200 0.018 0.000 0.964 32 S CB -0.105 63.101 63.200 0.011 0.000 0.763 32 S HN 0.791 nan 8.310 nan 0.000 0.512 33 G N 2.723 111.548 108.800 0.041 0.000 2.404 33 G HA2 -0.194 3.767 3.960 0.002 0.000 0.215 33 G HA3 -0.194 3.767 3.960 0.002 0.000 0.215 33 G C 0.934 175.847 174.900 0.022 0.000 1.174 33 G CA 0.786 45.906 45.100 0.034 0.000 0.780 33 G HN 0.759 nan 8.290 nan 0.000 0.537 34 N N -1.234 117.480 118.700 0.023 0.000 2.204 34 N HA 0.078 4.819 4.740 0.002 0.000 0.219 34 N C 0.102 175.553 175.510 -0.098 0.000 1.151 34 N CA -0.112 52.922 53.050 -0.026 0.000 0.867 34 N CB 0.375 38.853 38.487 -0.014 0.000 1.043 34 N HN -0.064 nan 8.380 nan 0.000 0.516 35 Q N 0.432 120.197 119.800 -0.058 0.000 2.435 35 Q HA -0.151 4.190 4.340 0.002 0.000 0.286 35 Q C -0.843 175.059 176.000 -0.164 0.000 1.229 35 Q CA 1.257 57.012 55.803 -0.080 0.000 0.884 35 Q CB -0.917 27.779 28.738 -0.071 0.000 1.245 35 Q HN 0.555 nan 8.270 nan 0.000 0.488 36 K N 0.935 121.201 120.400 -0.223 0.000 2.164 36 K HA 0.388 4.709 4.320 0.002 0.000 0.258 36 K C 0.260 176.747 176.600 -0.189 0.000 0.951 36 K CA -0.685 55.307 56.287 -0.492 0.000 0.844 36 K CB 0.994 32.700 32.500 -1.325 0.000 1.099 36 K HN 0.025 nan 8.250 nan 0.000 0.435 37 N N 2.600 121.204 118.700 -0.160 0.000 2.439 37 N HA 0.119 4.860 4.740 0.002 0.000 0.249 37 N C -0.687 174.859 175.510 0.059 0.000 1.003 37 N CA -0.256 52.849 53.050 0.092 0.000 0.942 37 N CB 0.502 39.157 38.487 0.279 0.000 1.115 37 N HN 0.323 nan 8.380 nan 0.000 0.505 38 Y N 2.329 122.682 120.300 0.088 0.000 2.603 38 Y HA 0.136 4.686 4.550 0.001 0.000 0.341 38 Y C 0.307 176.172 175.900 -0.058 0.000 1.272 38 Y CA -0.017 58.192 58.100 0.182 0.000 1.891 38 Y CB -0.019 38.588 38.460 0.245 0.000 1.910 38 Y HN 0.293 nan 8.280 nan 0.000 0.432 39 L N 2.887 124.035 121.223 -0.124 0.000 2.381 39 L HA 0.559 4.900 4.340 0.002 0.000 0.274 39 L C -0.375 176.336 176.870 -0.265 0.000 0.988 39 L CA -0.337 54.260 54.840 -0.406 0.000 0.824 39 L CB 1.889 43.343 42.059 -1.008 0.000 1.263 39 L HN 0.393 nan 8.230 nan 0.000 0.410 40 T N 0.475 114.838 114.554 -0.319 0.000 2.861 40 T HA 0.570 4.921 4.350 0.002 0.000 0.287 40 T C -1.105 173.339 174.700 -0.426 0.000 1.003 40 T CA -0.517 61.413 62.100 -0.283 0.000 0.977 40 T CB 1.166 69.858 68.868 -0.294 0.000 0.996 40 T HN 0.506 nan 8.240 nan 0.000 0.448 41 W N 1.926 123.059 121.300 -0.279 0.000 2.520 41 W HA 0.648 5.308 4.660 0.001 0.000 0.323 41 W C -1.070 175.287 176.519 -0.271 0.000 1.062 41 W CA -0.768 56.489 57.345 -0.147 0.000 1.215 41 W CB 1.262 30.706 29.460 -0.026 0.000 1.340 41 W HN 0.628 nan 8.180 nan 0.000 0.516 42 Y N 1.471 122.012 120.300 0.401 0.000 2.446 42 Y HA 0.324 4.874 4.550 0.001 0.000 0.345 42 Y C 0.011 175.995 175.900 0.140 0.000 0.984 42 Y CA -1.364 56.887 58.100 0.252 0.000 1.058 42 Y CB 1.973 40.597 38.460 0.274 0.000 1.220 42 Y HN 0.299 nan 8.280 nan 0.000 0.455 43 Q N 3.116 122.974 119.800 0.098 0.000 2.316 43 Q HA 0.394 4.735 4.340 0.002 0.000 0.264 43 Q C -1.431 174.483 176.000 -0.144 0.000 0.987 43 Q CA -0.837 54.774 55.803 -0.319 0.000 0.852 43 Q CB 1.649 30.146 28.738 -0.401 0.000 1.287 43 Q HN 0.809 nan 8.270 nan 0.000 0.448 44 Q N 4.027 123.707 119.800 -0.199 0.000 2.303 44 Q HA 0.311 4.652 4.340 0.002 0.000 0.267 44 Q C -1.282 174.676 176.000 -0.071 0.000 1.011 44 Q CA -0.766 55.007 55.803 -0.050 0.000 0.740 44 Q CB 1.203 30.009 28.738 0.112 0.000 1.250 44 Q HN 0.445 nan 8.270 nan 0.000 0.458 45 K N 3.633 124.005 120.400 -0.048 0.000 2.154 45 K HA 0.409 4.730 4.320 0.002 0.000 0.264 45 K C -2.463 174.133 176.600 -0.006 0.000 1.008 45 K CA -1.845 54.427 56.287 -0.026 0.000 0.937 45 K CB 0.598 33.089 32.500 -0.014 0.000 1.002 45 K HN 0.502 nan 8.250 nan 0.000 0.469 46 P HA -0.066 nan 4.420 nan 0.000 0.265 46 P C 0.690 177.991 177.300 0.002 0.000 1.187 46 P CA 0.925 64.029 63.100 0.007 0.000 0.766 46 P CB 0.323 32.029 31.700 0.010 0.000 0.820 47 G N 1.050 109.850 108.800 0.000 0.000 2.220 47 G HA2 -0.278 3.683 3.960 0.002 0.000 0.269 47 G HA3 -0.278 3.683 3.960 0.002 0.000 0.269 47 G C 0.105 174.999 174.900 -0.011 0.000 0.977 47 G CA 0.144 45.240 45.100 -0.005 0.000 0.634 47 G HN 0.598 nan 8.290 nan 0.000 0.539 48 Q N 0.342 120.136 119.800 -0.010 0.000 2.306 48 Q HA 0.611 4.952 4.340 0.002 0.000 0.269 48 Q C -2.429 173.556 176.000 -0.025 0.000 1.053 48 Q CA -1.940 53.854 55.803 -0.015 0.000 0.879 48 Q CB 2.363 31.095 28.738 -0.010 0.000 1.344 48 Q HN 0.277 nan 8.270 nan 0.000 0.464 49 P HA 0.299 nan 4.420 nan 0.000 0.282 49 P C -2.636 174.637 177.300 -0.045 0.000 1.259 49 P CA -1.761 61.304 63.100 -0.058 0.000 0.826 49 P CB 0.086 31.749 31.700 -0.061 0.000 1.064 50 P HA 0.105 nan 4.420 nan 0.000 0.265 50 P C -0.141 177.189 177.300 0.050 0.000 1.193 50 P CA 0.474 63.557 63.100 -0.027 0.000 0.765 50 P CB 0.316 31.888 31.700 -0.214 0.000 0.823 51 K N 3.300 123.774 120.400 0.124 0.000 2.159 51 K HA 0.329 4.650 4.320 0.002 0.000 0.266 51 K C -0.592 176.168 176.600 0.266 0.000 0.975 51 K CA -0.997 55.371 56.287 0.135 0.000 0.865 51 K CB 0.634 33.162 32.500 0.046 0.000 1.087 51 K HN 0.268 nan 8.250 nan 0.000 0.446 52 L N 5.958 127.336 121.223 0.259 0.000 2.477 52 L HA 0.064 4.405 4.340 0.002 0.000 0.272 52 L C 0.196 177.093 176.870 0.044 0.000 1.157 52 L CA 0.565 55.515 54.840 0.184 0.000 0.889 52 L CB 0.308 42.456 42.059 0.149 0.000 1.158 52 L HN 0.871 nan 8.230 nan 0.000 0.473 53 L N 4.937 126.146 121.223 -0.023 0.000 2.276 53 L HA 0.368 4.709 4.340 0.002 0.000 0.194 53 L C 0.228 177.070 176.870 -0.045 0.000 1.099 53 L CA 0.295 55.094 54.840 -0.069 0.000 0.800 53 L CB 0.379 42.397 42.059 -0.069 0.000 0.994 53 L HN 0.546 nan 8.230 nan 0.000 0.475 54 I N -1.535 119.037 120.570 0.003 0.000 2.802 54 I HA 0.237 4.408 4.170 0.002 0.000 0.298 54 I C -1.457 174.674 176.117 0.024 0.000 1.176 54 I CA -0.865 60.429 61.300 -0.010 0.000 1.025 54 I CB 2.365 40.393 38.000 0.046 0.000 1.243 54 I HN 0.017 nan 8.210 nan 0.000 0.424 55 Y N 1.109 121.386 120.300 -0.038 0.000 2.605 55 Y HA 0.578 5.130 4.550 0.003 0.000 0.343 55 Y C -0.764 175.172 175.900 0.059 0.000 1.036 55 Y CA -1.690 56.353 58.100 -0.094 0.000 1.065 55 Y CB 0.634 38.953 38.460 -0.235 0.000 1.288 55 Y HN 0.612 nan 8.280 nan 0.000 0.481 56 W N 1.614 122.914 121.300 -0.001 0.000 4.849 56 W HA -0.248 4.414 4.660 0.002 0.000 0.358 56 W C 1.179 177.642 176.519 -0.094 0.000 1.331 56 W CA 2.665 59.941 57.345 -0.116 0.000 0.844 56 W CB -1.753 27.666 29.460 -0.069 0.000 2.434 56 W HN 1.658 nan 8.180 nan 0.000 1.458 57 A N -2.597 120.292 122.820 0.115 0.000 2.617 57 A HA -0.412 3.909 4.320 0.002 0.000 0.236 57 A C 1.726 179.419 177.584 0.183 0.000 0.551 57 A CA 3.823 55.952 52.037 0.152 0.000 1.144 57 A CB -1.977 17.166 19.000 0.240 0.000 1.384 57 A HN 1.464 nan 8.150 nan 0.000 0.694 58 S N -2.641 113.110 115.700 0.085 0.000 2.649 58 S HA 0.378 4.849 4.470 0.002 0.000 0.246 58 S C 0.403 174.962 174.600 -0.070 0.000 1.057 58 S CA 0.957 59.176 58.200 0.031 0.000 1.051 58 S CB 0.084 63.310 63.200 0.043 0.000 1.018 58 S HN 0.915 nan 8.310 nan 0.000 0.569 59 T N 4.017 118.452 114.554 -0.198 0.000 2.737 59 T HA 0.330 4.682 4.350 0.002 0.000 0.296 59 T C -0.025 174.390 174.700 -0.475 0.000 0.922 59 T CA -0.194 61.677 62.100 -0.382 0.000 1.079 59 T CB 0.407 68.887 68.868 -0.647 0.000 0.892 59 T HN 0.272 nan 8.240 nan 0.000 0.514 60 R N 2.446 122.809 120.500 -0.228 0.000 2.438 60 R HA 0.205 4.546 4.340 0.002 0.000 0.287 60 R C 0.534 176.785 176.300 -0.082 0.000 1.077 60 R CA -0.601 55.422 56.100 -0.129 0.000 1.034 60 R CB 0.640 30.916 30.300 -0.039 0.000 0.993 60 R HN 0.593 nan 8.270 nan 0.000 0.459 61 E N 1.770 121.969 120.200 -0.001 0.000 2.404 61 E HA -0.031 4.320 4.350 0.002 0.000 0.261 61 E C -0.592 176.045 176.600 0.060 0.000 1.074 61 E CA -0.038 56.426 56.400 0.107 0.000 0.917 61 E CB 0.901 30.665 29.700 0.107 0.000 0.965 61 E HN 0.406 nan 8.360 nan 0.000 0.433 62 S N 2.636 118.378 115.700 0.070 0.000 2.596 62 S HA 0.331 4.802 4.470 0.002 0.000 0.298 62 S C 0.961 175.585 174.600 0.038 0.000 1.255 62 S CA 0.982 59.210 58.200 0.048 0.000 1.083 62 S CB -0.766 62.459 63.200 0.043 0.000 0.837 62 S HN 1.060 nan 8.310 nan 0.000 0.499 63 G N 2.407 111.229 108.800 0.037 0.000 2.218 63 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 63 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 63 G C 0.157 175.086 174.900 0.049 0.000 0.994 63 G CA -0.122 45.001 45.100 0.039 0.000 0.637 63 G HN 1.889 nan 8.290 nan 0.000 0.505 64 V N 0.210 120.152 119.914 0.047 0.000 2.461 64 V HA 0.704 4.825 4.120 0.002 0.000 0.275 64 V C -1.099 175.079 176.094 0.139 0.000 1.047 64 V CA -2.022 60.321 62.300 0.071 0.000 0.955 64 V CB 0.914 32.731 31.823 -0.010 0.000 0.988 64 V HN 0.261 nan 8.190 nan 0.000 0.471 65 P HA 0.084 nan 4.420 nan 0.000 0.265 65 P C -0.084 177.313 177.300 0.162 0.000 1.187 65 P CA 0.159 63.361 63.100 0.170 0.000 0.766 65 P CB 0.742 32.538 31.700 0.161 0.000 0.820 66 D N 1.556 121.998 120.400 0.070 0.000 2.265 66 D HA -0.184 4.457 4.640 0.002 0.000 0.208 66 D C 1.882 178.181 176.300 -0.002 0.000 0.977 66 D CA 1.211 55.233 54.000 0.037 0.000 0.871 66 D CB -0.409 40.397 40.800 0.010 0.000 0.925 66 D HN 0.566 nan 8.370 nan 0.000 0.485 67 R N -0.230 120.233 120.500 -0.063 0.000 2.341 67 R HA -0.028 4.313 4.340 0.002 0.000 0.213 67 R C -0.177 175.942 176.300 -0.302 0.000 1.082 67 R CA 0.409 56.390 56.100 -0.198 0.000 1.017 67 R CB -0.434 29.695 30.300 -0.283 0.000 0.860 67 R HN 0.026 nan 8.270 nan 0.000 0.473 68 F N 1.004 120.913 119.950 -0.070 0.000 2.420 68 F HA 0.370 4.898 4.527 0.002 0.000 0.342 68 F C -0.037 175.694 175.800 -0.115 0.000 1.113 68 F CA -0.330 57.606 58.000 -0.106 0.000 1.059 68 F CB 2.233 41.187 39.000 -0.076 0.000 1.128 68 F HN -0.191 nan 8.300 nan 0.000 0.475 69 T N 2.396 116.971 114.554 0.035 0.000 2.937 69 T HA 0.525 4.876 4.350 0.002 0.000 0.297 69 T C -0.123 174.530 174.700 -0.079 0.000 0.991 69 T CA -0.885 61.201 62.100 -0.023 0.000 0.990 69 T CB 1.406 70.250 68.868 -0.040 0.000 0.991 69 T HN 0.795 nan 8.240 nan 0.000 0.440 70 G N 1.959 110.730 108.800 -0.048 0.000 2.322 70 G HA2 0.600 4.561 3.960 0.002 0.000 0.309 70 G HA3 0.600 4.561 3.960 0.002 0.000 0.309 70 G C -0.199 174.752 174.900 0.085 0.000 1.121 70 G CA -0.455 44.640 45.100 -0.009 0.000 0.886 70 G HN 0.824 nan 8.290 nan 0.000 0.447 71 S N 0.844 116.631 115.700 0.145 0.000 2.685 71 S HA 0.969 5.440 4.470 0.002 0.000 0.282 71 S C -0.014 174.724 174.600 0.230 0.000 1.159 71 S CA -0.013 58.273 58.200 0.143 0.000 0.833 71 S CB 1.849 65.083 63.200 0.058 0.000 1.151 71 S HN 2.480 nan 8.310 nan 0.000 0.485 72 G N -0.201 108.663 108.800 0.106 0.000 2.497 72 G HA2 0.389 4.350 3.960 0.002 0.000 0.686 72 G HA3 0.389 4.350 3.960 0.002 0.000 0.686 72 G C -0.656 174.142 174.900 -0.170 0.000 1.288 72 G CA -0.188 44.865 45.100 -0.077 0.000 0.899 72 G HN 1.707 nan 8.290 nan 0.000 0.608 73 S N -0.995 114.386 115.700 -0.531 0.000 2.550 73 S HA 0.805 5.276 4.470 0.002 0.000 0.270 73 S C 1.241 175.541 174.600 -0.500 0.000 1.145 73 S CA 1.296 59.294 58.200 -0.336 0.000 0.852 73 S CB 1.076 64.198 63.200 -0.130 0.000 1.119 73 S HN 2.904 nan 8.310 nan 0.000 0.465 74 G N 2.787 111.496 108.800 -0.151 0.000 4.862 74 G HA2 -0.350 3.611 3.960 0.002 0.000 0.344 74 G HA3 -0.350 3.611 3.960 0.002 0.000 0.344 74 G C 1.030 175.895 174.900 -0.057 0.000 1.365 74 G CA 1.687 46.739 45.100 -0.081 0.000 1.066 74 G HN 1.495 nan 8.290 nan 0.000 0.808 75 T N -0.093 114.324 114.554 -0.227 0.000 3.004 75 T HA 0.294 4.645 4.350 0.002 0.000 0.266 75 T C -0.248 174.337 174.700 -0.192 0.000 0.986 75 T CA 1.128 63.176 62.100 -0.087 0.000 0.902 75 T CB 0.036 68.877 68.868 -0.044 0.000 1.118 75 T HN 0.498 nan 8.240 nan 0.000 0.522 76 D N 0.858 120.942 120.400 -0.527 0.000 2.471 76 D HA 0.375 5.016 4.640 0.002 0.000 0.245 76 D C -1.338 174.598 176.300 -0.607 0.000 1.116 76 D CA -0.298 53.485 54.000 -0.361 0.000 0.853 76 D CB 0.626 41.302 40.800 -0.208 0.000 1.123 76 D HN 0.168 nan 8.370 nan 0.000 0.540 77 F N 0.862 120.873 119.950 0.101 0.000 2.561 77 F HA 0.488 5.016 4.527 0.002 0.000 0.321 77 F C 0.635 176.601 175.800 0.277 0.000 1.065 77 F CA -0.581 57.529 58.000 0.182 0.000 0.934 77 F CB 2.344 41.462 39.000 0.197 0.000 1.215 77 F HN 0.060 nan 8.300 nan 0.000 0.471 78 T N 0.488 115.321 114.554 0.466 0.000 2.933 78 T HA 0.613 4.964 4.350 0.002 0.000 0.305 78 T C -1.514 173.221 174.700 0.059 0.000 1.092 78 T CA -0.744 61.531 62.100 0.290 0.000 1.008 78 T CB 1.704 70.639 68.868 0.112 0.000 1.102 78 T HN 0.696 nan 8.240 nan 0.000 0.469 79 L N 2.295 123.326 121.223 -0.320 0.000 2.313 79 L HA 0.675 5.016 4.340 0.002 0.000 0.283 79 L C -0.827 175.803 176.870 -0.401 0.000 1.013 79 L CA -0.441 53.956 54.840 -0.738 0.000 0.816 79 L CB 1.785 42.801 42.059 -1.739 0.000 1.236 79 L HN 0.950 nan 8.230 nan 0.000 0.419 80 T N 5.386 119.778 114.554 -0.270 0.000 2.841 80 T HA 0.546 4.897 4.350 0.002 0.000 0.283 80 T C -0.227 174.346 174.700 -0.211 0.000 1.000 80 T CA -0.320 61.659 62.100 -0.202 0.000 0.977 80 T CB 1.832 70.619 68.868 -0.136 0.000 0.979 80 T HN 0.371 nan 8.240 nan 0.000 0.446 81 I N 3.074 123.486 120.570 -0.264 0.000 2.428 81 I HA 0.208 4.379 4.170 0.002 0.000 0.279 81 I C 0.646 176.594 176.117 -0.282 0.000 1.040 81 I CA -0.750 60.314 61.300 -0.393 0.000 1.171 81 I CB 1.076 38.791 38.000 -0.476 0.000 1.312 81 I HN 0.677 nan 8.210 nan 0.000 0.470 82 S N 4.106 119.662 115.700 -0.239 0.000 2.670 82 S HA 0.219 4.690 4.470 0.002 0.000 0.328 82 S C 0.318 174.815 174.600 -0.172 0.000 1.179 82 S CA -0.249 57.851 58.200 -0.167 0.000 1.194 82 S CB 0.270 63.395 63.200 -0.127 0.000 1.359 82 S HN 0.769 nan 8.310 nan 0.000 0.555 83 S N 1.845 117.451 115.700 -0.157 0.000 3.581 83 S HA -0.123 4.348 4.470 0.002 0.000 0.763 83 S C -0.198 174.302 174.600 -0.166 0.000 0.502 83 S CA -0.238 57.881 58.200 -0.134 0.000 1.470 83 S CB -1.424 61.711 63.200 -0.108 0.000 0.924 83 S HN 1.064 nan 8.310 nan 0.000 1.062 84 V N 6.442 126.270 119.914 -0.142 0.000 2.521 84 V HA 0.277 4.398 4.120 0.002 0.000 0.286 84 V C 0.949 176.991 176.094 -0.086 0.000 1.034 84 V CA 0.022 62.242 62.300 -0.134 0.000 1.045 84 V CB 1.310 33.077 31.823 -0.094 0.000 0.974 84 V HN 0.742 nan 8.190 nan 0.000 0.480 85 Q N 2.794 122.549 119.800 -0.075 0.000 2.169 85 Q HA 0.566 4.907 4.340 0.002 0.000 0.234 85 Q C 1.195 177.198 176.000 0.006 0.000 0.980 85 Q CA -0.072 55.712 55.803 -0.031 0.000 0.941 85 Q CB 1.557 30.282 28.738 -0.022 0.000 1.199 85 Q HN 0.707 nan 8.270 nan 0.000 0.496 86 A N 1.186 124.014 122.820 0.015 0.000 1.841 86 A HA -0.215 4.106 4.320 0.002 0.000 0.214 86 A C 1.414 179.027 177.584 0.049 0.000 1.195 86 A CA 1.907 53.960 52.037 0.027 0.000 0.611 86 A CB -0.621 18.392 19.000 0.021 0.000 0.835 86 A HN 0.784 nan 8.150 nan 0.000 0.443 87 E N 0.754 120.987 120.200 0.054 0.000 2.533 87 E HA -0.087 4.264 4.350 0.002 0.000 0.203 87 E C 0.251 176.924 176.600 0.121 0.000 1.101 87 E CA 1.104 57.548 56.400 0.074 0.000 0.894 87 E CB -0.417 29.323 29.700 0.067 0.000 0.843 87 E HN 0.515 nan 8.360 nan 0.000 0.552 88 D N -0.219 120.263 120.400 0.138 0.000 2.346 88 D HA 0.034 4.675 4.640 0.002 0.000 0.206 88 D C 1.089 177.559 176.300 0.284 0.000 1.001 88 D CA -0.067 54.080 54.000 0.245 0.000 0.871 88 D CB 0.145 41.037 40.800 0.153 0.000 0.943 88 D HN 0.073 nan 8.370 nan 0.000 0.518 89 L N 1.476 122.802 121.223 0.173 0.000 2.176 89 L HA -0.105 4.236 4.340 0.002 0.000 0.246 89 L C 1.542 178.530 176.870 0.197 0.000 1.026 89 L CA 1.439 56.378 54.840 0.164 0.000 0.994 89 L CB -1.672 40.441 42.059 0.090 0.000 0.968 89 L HN 0.240 nan 8.230 nan 0.000 0.436 90 A N -2.337 120.533 122.820 0.083 0.000 6.500 90 A HA -0.151 4.170 4.320 0.002 0.000 0.250 90 A C -0.122 177.460 177.584 -0.004 0.000 2.143 90 A CA 0.597 52.628 52.037 -0.011 0.000 0.705 90 A CB -1.662 17.258 19.000 -0.134 0.000 1.015 90 A HN 0.494 nan 8.150 nan 0.000 0.374 91 V N -0.528 119.295 119.914 -0.151 0.000 2.769 91 V HA 0.696 4.817 4.120 0.002 0.000 0.312 91 V C -0.660 175.191 176.094 -0.405 0.000 1.058 91 V CA -0.299 61.898 62.300 -0.171 0.000 0.952 91 V CB 1.731 33.403 31.823 -0.250 0.000 1.019 91 V HN 0.874 nan 8.190 nan 0.000 0.445 92 Y N 2.162 122.305 120.300 -0.262 0.000 2.376 92 Y HA 0.694 5.245 4.550 0.001 0.000 0.340 92 Y C -0.750 175.076 175.900 -0.124 0.000 0.965 92 Y CA -0.847 57.209 58.100 -0.073 0.000 1.078 92 Y CB 1.719 40.263 38.460 0.141 0.000 1.193 92 Y HN 0.503 nan 8.280 nan 0.000 0.452 93 Y N 1.513 122.096 120.300 0.472 0.000 2.446 93 Y HA 0.598 5.149 4.550 0.001 0.000 0.345 93 Y C -0.011 176.020 175.900 0.218 0.000 0.984 93 Y CA -1.599 56.711 58.100 0.350 0.000 1.058 93 Y CB 1.497 40.152 38.460 0.325 0.000 1.220 93 Y HN 0.730 nan 8.280 nan 0.000 0.455 94 c N 1.929 120.535 118.600 0.009 0.000 2.411 94 c HA 0.785 5.356 4.570 0.002 0.000 0.330 94 c C -0.651 173.305 174.090 -0.224 0.000 1.224 94 c CA -0.723 55.252 56.329 -0.591 0.000 1.770 94 c CB 1.294 43.024 42.510 -1.300 0.000 2.297 94 c HN 0.871 nan 8.230 nan 0.000 0.507 95 Q N 2.364 121.981 119.800 -0.305 0.000 2.356 95 Q HA 0.329 4.670 4.340 0.002 0.000 0.270 95 Q C -1.090 174.709 176.000 -0.336 0.000 1.058 95 Q CA -0.193 55.406 55.803 -0.340 0.000 0.802 95 Q CB 1.831 30.360 28.738 -0.349 0.000 1.303 95 Q HN 0.964 nan 8.270 nan 0.000 0.444 96 N N 2.333 120.847 118.700 -0.311 0.000 2.420 96 N HA 0.017 4.758 4.740 0.002 0.000 0.262 96 N C -0.640 174.773 175.510 -0.161 0.000 1.144 96 N CA 0.315 53.252 53.050 -0.188 0.000 0.952 96 N CB 0.838 39.251 38.487 -0.123 0.000 1.081 96 N HN 0.510 nan 8.380 nan 0.000 0.480 97 D N 2.209 122.585 120.400 -0.040 0.000 2.501 97 D HA 0.048 4.689 4.640 0.002 0.000 0.224 97 D C 0.331 176.668 176.300 0.062 0.000 1.202 97 D CA -0.165 53.838 54.000 0.004 0.000 0.829 97 D CB -0.095 40.761 40.800 0.094 0.000 1.023 97 D HN 0.641 nan 8.370 nan 0.000 0.499 98 Y N 1.085 121.321 120.300 -0.106 0.000 2.176 98 Y HA 0.113 4.664 4.550 0.002 0.000 0.291 98 Y C 0.371 176.058 175.900 -0.355 0.000 1.122 98 Y CA 0.987 58.926 58.100 -0.268 0.000 1.128 98 Y CB 0.156 38.529 38.460 -0.146 0.000 1.005 98 Y HN -0.073 nan 8.280 nan 0.000 0.509 99 S N -1.722 113.772 115.700 -0.342 0.000 2.564 99 S HA 0.404 4.875 4.470 0.002 0.000 0.274 99 S C -1.597 172.831 174.600 -0.287 0.000 1.124 99 S CA -0.919 57.020 58.200 -0.434 0.000 0.869 99 S CB 0.951 63.978 63.200 -0.287 0.000 1.105 99 S HN 0.117 nan 8.310 nan 0.000 0.472 100 Y N 2.371 122.602 120.300 -0.115 0.000 2.411 100 Y HA 0.411 4.961 4.550 0.001 0.000 0.333 100 Y C -1.544 174.317 175.900 -0.066 0.000 1.186 100 Y CA -1.172 56.881 58.100 -0.079 0.000 1.381 100 Y CB 0.098 38.513 38.460 -0.076 0.000 1.273 100 Y HN 0.490 nan 8.280 nan 0.000 0.546 101 P HA 0.236 nan 4.420 nan 0.000 0.282 101 P C -1.028 176.308 177.300 0.060 0.000 1.249 101 P CA -0.472 62.720 63.100 0.153 0.000 0.806 101 P CB 1.123 32.875 31.700 0.087 0.000 0.984 102 L N 2.171 123.429 121.223 0.058 0.000 2.499 102 L HA 0.247 4.588 4.340 0.002 0.000 0.273 102 L C 1.198 177.997 176.870 -0.119 0.000 1.195 102 L CA 0.276 55.056 54.840 -0.099 0.000 0.882 102 L CB -0.217 41.777 42.059 -0.108 0.000 1.133 102 L HN 0.540 nan 8.230 nan 0.000 0.483 103 T N -0.665 113.756 114.554 -0.222 0.000 2.900 103 T HA 0.699 5.050 4.350 0.002 0.000 0.295 103 T C -0.640 173.885 174.700 -0.291 0.000 1.044 103 T CA -0.701 61.325 62.100 -0.123 0.000 0.995 103 T CB 1.513 70.369 68.868 -0.019 0.000 1.072 103 T HN 0.167 nan 8.240 nan 0.000 0.473 104 F N 0.447 120.388 119.950 -0.016 0.000 2.523 104 F HA 0.751 5.279 4.527 0.001 0.000 0.329 104 F C 1.160 176.973 175.800 0.021 0.000 1.061 104 F CA -0.653 57.340 58.000 -0.012 0.000 0.967 104 F CB 1.554 40.503 39.000 -0.084 0.000 1.218 104 F HN 1.002 nan 8.300 nan 0.000 0.480 105 G N -0.231 108.723 108.800 0.258 0.000 2.528 105 G HA2 0.461 4.423 3.960 0.002 0.000 0.289 105 G HA3 0.461 4.423 3.960 0.002 0.000 0.289 105 G C 0.496 175.585 174.900 0.315 0.000 1.192 105 G CA -0.283 44.947 45.100 0.216 0.000 0.921 105 G HN 0.882 nan 8.290 nan 0.000 0.512 106 A N -0.714 122.258 122.820 0.252 0.000 2.172 106 A HA 0.478 4.799 4.320 0.002 0.000 0.216 106 A C 1.641 179.442 177.584 0.363 0.000 1.154 106 A CA 1.576 53.776 52.037 0.272 0.000 0.701 106 A CB -1.032 18.073 19.000 0.175 0.000 0.789 106 A HN 2.591 nan 8.150 nan 0.000 0.465 107 G N -2.437 106.558 108.800 0.325 0.000 2.781 107 G HA2 -0.009 3.952 3.960 0.002 0.000 0.683 107 G HA3 -0.009 3.952 3.960 0.002 0.000 0.683 107 G C -0.335 174.616 174.900 0.086 0.000 1.390 107 G CA -0.273 44.895 45.100 0.113 0.000 0.850 107 G HN 0.734 nan 8.290 nan 0.000 0.557 108 T N 1.184 115.784 114.554 0.077 0.000 2.864 108 T HA 0.498 4.849 4.350 0.002 0.000 0.310 108 T C 0.180 174.942 174.700 0.102 0.000 1.040 108 T CA -0.425 61.739 62.100 0.107 0.000 0.977 108 T CB 1.348 70.299 68.868 0.138 0.000 0.976 108 T HN 0.778 nan 8.240 nan 0.000 0.459 109 K N 4.460 124.900 120.400 0.066 0.000 2.312 109 K HA 0.326 4.647 4.320 0.002 0.000 0.287 109 K C -0.666 175.986 176.600 0.087 0.000 1.062 109 K CA -0.428 55.900 56.287 0.069 0.000 0.934 109 K CB -0.032 32.495 32.500 0.045 0.000 1.027 109 K HN 0.515 nan 8.250 nan 0.000 0.478 110 L N 5.364 126.661 121.223 0.124 0.000 2.283 110 L HA 0.243 4.584 4.340 0.002 0.000 0.287 110 L C 0.315 177.228 176.870 0.072 0.000 1.073 110 L CA -0.377 54.522 54.840 0.097 0.000 0.822 110 L CB 0.667 42.808 42.059 0.137 0.000 1.186 110 L HN 0.602 nan 8.230 nan 0.000 0.436 111 E N 5.601 125.829 120.200 0.048 0.000 2.266 111 E HA 0.384 4.735 4.350 0.002 0.000 0.277 111 E C -2.280 174.338 176.600 0.029 0.000 1.018 111 E CA -1.694 54.728 56.400 0.037 0.000 0.840 111 E CB 1.531 31.249 29.700 0.030 0.000 1.082 111 E HN 0.308 nan 8.360 nan 0.000 0.395 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.112 63.100 0.020 0.000 0.800 112 P CB 0.000 31.712 31.700 0.021 0.000 0.726