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 1m8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLVQFETLIM KVAKXKSGMQ WYSNYGcYcG WGGQGRPQDA TDRccFVHDc DATA SEQUENCE cYGKVTXXGX cXXXXXDPKM DVYSFSEENG DIVcGGXDDP cKKEIcEcDR DATA SEQUENCE AAAIcFRDNL NTYNDKKYWA FGAKNcPQEE SEPc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.717 174.600 0.195 0.000 1.055 1 S CA 0.000 58.233 58.200 0.054 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 L N 1.198 122.578 121.223 0.262 0.000 2.127 2 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 2 L C 2.674 179.723 176.870 0.297 0.000 1.089 2 L CA 1.537 56.602 54.840 0.376 0.000 0.757 2 L CB -0.556 41.727 42.059 0.374 0.000 0.899 2 L HN 0.713 nan 8.230 nan 0.000 0.434 3 V N -0.371 119.654 119.914 0.185 0.000 2.427 3 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 3 V C 2.337 178.512 176.094 0.134 0.000 1.051 3 V CA 1.741 64.121 62.300 0.133 0.000 1.048 3 V CB -0.100 31.774 31.823 0.085 0.000 0.666 3 V HN 0.537 nan 8.190 nan 0.000 0.456 4 Q N -1.100 118.776 119.800 0.127 0.000 2.119 4 Q HA -0.156 4.183 4.340 -0.001 0.000 0.201 4 Q C 2.125 178.287 176.000 0.269 0.000 0.972 4 Q CA 1.836 57.718 55.803 0.131 0.000 0.847 4 Q CB -0.273 28.392 28.738 -0.122 0.000 0.903 4 Q HN 0.721 nan 8.270 nan 0.000 0.433 5 F N 2.290 122.343 119.950 0.171 0.000 2.126 5 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 5 F C 2.151 178.008 175.800 0.096 0.000 1.096 5 F CA 1.884 59.987 58.000 0.170 0.000 1.255 5 F CB -0.332 38.801 39.000 0.222 0.000 0.997 5 F HN 0.018 nan 8.300 nan 0.000 0.479 6 E N -0.250 119.961 120.200 0.018 0.000 2.110 6 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 6 E C 2.063 178.627 176.600 -0.060 0.000 0.988 6 E CA 2.168 58.503 56.400 -0.108 0.000 0.804 6 E CB -0.621 29.081 29.700 0.002 0.000 0.745 6 E HN 0.372 nan 8.360 nan 0.000 0.458 7 T N 0.821 115.393 114.554 0.030 0.000 2.777 7 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 7 T C 1.764 176.473 174.700 0.015 0.000 1.040 7 T CA 1.244 63.374 62.100 0.050 0.000 1.141 7 T CB -0.205 68.742 68.868 0.131 0.000 0.868 7 T HN 0.139 nan 8.240 nan 0.000 0.444 8 L N 0.264 121.488 121.223 0.001 0.000 2.093 8 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 8 L C 2.432 179.264 176.870 -0.064 0.000 1.085 8 L CA 1.181 55.988 54.840 -0.054 0.000 0.755 8 L CB -0.605 41.436 42.059 -0.029 0.000 0.904 8 L HN 0.297 nan 8.230 nan 0.000 0.435 9 I N -0.988 119.511 120.570 -0.118 0.000 2.226 9 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 9 I C 2.659 178.711 176.117 -0.108 0.000 1.100 9 I CA 1.112 62.328 61.300 -0.139 0.000 1.374 9 I CB -0.221 37.618 38.000 -0.269 0.000 1.057 9 I HN 0.299 nan 8.210 nan 0.000 0.413 10 M N 0.624 120.164 119.600 -0.101 0.000 2.229 10 M HA -0.167 4.313 4.480 -0.001 0.000 0.264 10 M C 2.177 178.438 176.300 -0.066 0.000 1.063 10 M CA 1.819 57.063 55.300 -0.094 0.000 1.114 10 M CB -0.620 31.938 32.600 -0.069 0.000 1.387 10 M HN 0.125 nan 8.290 nan 0.000 0.420 11 K N -1.050 119.328 120.400 -0.037 0.000 2.031 11 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 11 K C 1.911 178.494 176.600 -0.028 0.000 1.049 11 K CA 1.241 57.520 56.287 -0.014 0.000 0.939 11 K CB 0.020 32.531 32.500 0.018 0.000 0.717 11 K HN 0.162 nan 8.250 nan 0.000 0.438 12 V N 0.535 120.425 119.914 -0.040 0.000 2.331 12 V HA -0.085 4.035 4.120 -0.001 0.000 0.242 12 V C 2.094 178.161 176.094 -0.045 0.000 1.034 12 V CA 1.926 64.203 62.300 -0.040 0.000 1.027 12 V CB -0.238 31.558 31.823 -0.046 0.000 0.667 12 V HN 0.314 nan 8.190 nan 0.000 0.457 13 A N -1.650 121.137 122.820 -0.055 0.000 2.081 13 A HA 0.129 4.448 4.320 -0.001 0.000 0.214 13 A C 0.939 178.448 177.584 -0.126 0.000 1.158 13 A CA 0.358 52.356 52.037 -0.065 0.000 0.724 13 A CB -0.090 18.887 19.000 -0.037 0.000 0.826 13 A HN 0.578 nan 8.150 nan 0.000 0.463 17 S N 0.131 115.566 115.700 -0.443 0.000 2.465 17 S HA 0.354 4.823 4.470 -0.001 0.000 0.279 17 S C 1.244 175.814 174.600 -0.050 0.000 1.201 17 S CA 0.406 58.507 58.200 -0.166 0.000 1.053 17 S CB 0.606 63.776 63.200 -0.051 0.000 0.953 17 S HN 0.645 nan 8.310 nan 0.000 0.488 18 G N 4.664 113.455 108.800 -0.015 0.000 2.418 18 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 18 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 18 G C 1.212 176.207 174.900 0.159 0.000 1.158 18 G CA 1.046 46.186 45.100 0.067 0.000 0.771 18 G HN 0.690 nan 8.290 nan 0.000 0.545 19 M N -0.157 119.519 119.600 0.127 0.000 2.117 19 M HA 0.010 4.490 4.480 -0.001 0.000 0.262 19 M C 2.457 178.909 176.300 0.254 0.000 1.065 19 M CA 1.604 57.014 55.300 0.182 0.000 1.114 19 M CB -0.169 32.512 32.600 0.134 0.000 1.361 19 M HN 0.227 nan 8.290 nan 0.000 0.408 20 Q N -1.991 117.955 119.800 0.244 0.000 2.212 20 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 20 Q C 1.024 177.189 176.000 0.275 0.000 0.950 20 Q CA 1.593 57.550 55.803 0.258 0.000 0.863 20 Q CB -0.005 28.927 28.738 0.324 0.000 0.944 20 Q HN 0.669 nan 8.270 nan 0.000 0.465 21 W N -2.454 118.780 121.300 -0.109 0.000 2.993 21 W HA 0.249 4.908 4.660 -0.001 0.000 0.290 21 W C 0.205 176.546 176.519 -0.298 0.000 1.203 21 W CA -0.195 56.974 57.345 -0.293 0.000 1.582 21 W CB 0.311 29.260 29.460 -0.851 0.000 1.033 21 W HN 0.046 nan 8.180 nan 0.000 0.594 22 Y N -0.295 120.208 120.300 0.338 0.000 2.707 22 Y HA 0.142 4.691 4.550 -0.001 0.000 0.249 22 Y C 1.965 177.933 175.900 0.114 0.000 1.166 22 Y CA 0.048 58.200 58.100 0.086 0.000 1.184 22 Y CB -0.368 37.855 38.460 -0.394 0.000 1.240 22 Y HN -0.123 nan 8.280 nan 0.000 0.547 23 S N -0.846 115.053 115.700 0.331 0.000 2.528 23 S HA 0.082 4.551 4.470 -0.001 0.000 0.219 23 S C 0.665 175.264 174.600 -0.002 0.000 0.985 23 S CA 0.486 58.819 58.200 0.222 0.000 0.914 23 S CB -0.028 63.351 63.200 0.298 0.000 0.776 23 S HN 0.335 nan 8.310 nan 0.000 0.526 24 N N -0.006 118.437 118.700 -0.427 0.000 2.725 24 N HA 0.194 4.934 4.740 -0.001 0.000 0.225 24 N C -1.897 172.998 175.510 -1.025 0.000 1.465 24 N CA -0.396 52.211 53.050 -0.737 0.000 0.830 24 N CB 0.238 38.228 38.487 -0.828 0.000 1.460 24 N HN 0.385 nan 8.380 nan 0.000 0.538 25 Y N 1.100 121.095 120.300 -0.509 0.000 2.350 25 Y HA 0.626 5.175 4.550 -0.001 0.000 0.338 25 Y C 0.918 176.722 175.900 -0.161 0.000 0.961 25 Y CA 0.700 58.637 58.100 -0.272 0.000 1.100 25 Y CB 1.068 39.505 38.460 -0.039 0.000 1.179 25 Y HN 0.471 nan 8.280 nan 0.000 0.454 26 G N 2.965 111.581 108.800 -0.306 0.000 2.575 26 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 26 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 26 G C 0.764 175.614 174.900 -0.082 0.000 1.264 26 G CA -0.022 44.885 45.100 -0.322 0.000 0.935 26 G HN 0.893 nan 8.290 nan 0.000 0.568 27 c N -1.523 117.041 118.600 -0.060 0.000 2.512 27 c HA 0.334 4.904 4.570 -0.001 0.000 0.276 27 c C 2.094 175.959 174.090 -0.375 0.000 1.368 27 c CA 1.519 57.753 56.329 -0.159 0.000 1.755 27 c CB -1.073 41.314 42.510 -0.205 0.000 2.008 27 c HN 0.499 nan 8.230 nan 0.000 0.511 28 Y N -1.362 118.992 120.300 0.091 0.000 2.430 28 Y HA 0.256 4.806 4.550 -0.001 0.000 0.254 28 Y C 1.367 177.346 175.900 0.131 0.000 1.088 28 Y CA -0.329 57.846 58.100 0.125 0.000 1.267 28 Y CB -0.168 38.407 38.460 0.191 0.000 1.204 28 Y HN 0.094 nan 8.280 nan 0.000 0.515 29 c N 2.408 121.161 118.600 0.256 0.000 2.383 29 c HA 0.669 5.239 4.570 -0.001 0.000 0.350 29 c C 1.060 175.242 174.090 0.152 0.000 1.173 29 c CA 0.312 56.785 56.329 0.240 0.000 1.645 29 c CB -1.477 41.200 42.510 0.278 0.000 2.221 29 c HN 0.731 nan 8.230 nan 0.000 0.528 30 G N 2.859 111.765 108.800 0.177 0.000 2.359 30 G HA2 0.069 4.028 3.960 -0.001 0.000 0.303 30 G HA3 0.069 4.028 3.960 -0.001 0.000 0.303 30 G C -1.099 173.932 174.900 0.218 0.000 1.293 30 G CA -0.797 44.414 45.100 0.185 0.000 0.964 30 G HN 0.645 nan 8.290 nan 0.000 0.531 31 W N 1.948 123.312 121.300 0.106 0.000 2.251 31 W HA 0.424 5.084 4.660 -0.001 0.000 0.327 31 W C 1.095 177.669 176.519 0.091 0.000 1.361 31 W CA 2.482 59.895 57.345 0.112 0.000 1.234 31 W CB 0.304 29.823 29.460 0.098 0.000 1.212 31 W HN 2.168 nan 8.180 nan 0.000 0.557 32 G N 2.653 111.286 108.800 -0.280 0.000 2.641 32 G HA2 0.225 4.185 3.960 -0.001 0.000 0.254 32 G HA3 0.225 4.185 3.960 -0.001 0.000 0.254 32 G C -0.205 174.703 174.900 0.012 0.000 1.315 32 G CA -0.000 45.056 45.100 -0.074 0.000 0.907 32 G HN 1.629 nan 8.290 nan 0.000 0.572 33 G N -1.730 107.061 108.800 -0.014 0.000 2.340 33 G HA2 0.797 4.757 3.960 -0.001 0.000 0.300 33 G HA3 0.797 4.757 3.960 -0.001 0.000 0.300 33 G C -1.009 173.735 174.900 -0.259 0.000 1.488 33 G CA 0.817 45.738 45.100 -0.298 0.000 0.878 33 G HN 2.108 nan 8.290 nan 0.000 0.618 34 Q N -0.571 118.907 119.800 -0.536 0.000 2.633 34 Q HA 0.698 5.038 4.340 -0.001 0.000 0.289 34 Q C 0.350 176.256 176.000 -0.157 0.000 0.940 34 Q CA -0.366 55.346 55.803 -0.151 0.000 0.785 34 Q CB 1.675 30.380 28.738 -0.055 0.000 1.467 34 Q HN 2.675 nan 8.270 nan 0.000 0.401 35 G N 0.926 109.762 108.800 0.061 0.000 2.584 35 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.229 35 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.229 35 G C -1.047 173.964 174.900 0.185 0.000 1.320 35 G CA -0.286 44.864 45.100 0.084 0.000 0.891 35 G HN 0.705 nan 8.290 nan 0.000 0.573 36 R N 0.667 121.241 120.500 0.123 0.000 2.404 36 R HA 0.489 4.828 4.340 -0.001 0.000 0.291 36 R C -2.511 173.847 176.300 0.098 0.000 1.025 36 R CA -1.501 54.635 56.100 0.061 0.000 0.991 36 R CB 1.071 31.377 30.300 0.009 0.000 1.053 36 R HN 0.270 nan 8.270 nan 0.000 0.479 37 P HA -0.002 nan 4.420 nan 0.000 0.271 37 P C -0.036 177.216 177.300 -0.080 0.000 1.220 37 P CA 0.008 63.093 63.100 -0.026 0.000 0.768 37 P CB 0.858 32.394 31.700 -0.273 0.000 0.848 38 Q N 1.819 121.528 119.800 -0.151 0.000 2.187 38 Q HA -0.009 4.330 4.340 -0.001 0.000 0.199 38 Q C 0.564 176.368 176.000 -0.328 0.000 0.957 38 Q CA 1.516 57.143 55.803 -0.293 0.000 0.857 38 Q CB -0.075 28.278 28.738 -0.641 0.000 0.929 38 Q HN 0.642 nan 8.270 nan 0.000 0.453 39 D N -2.907 117.304 120.400 -0.316 0.000 2.825 39 D HA 0.315 4.955 4.640 -0.001 0.000 0.327 39 D C 0.502 176.765 176.300 -0.061 0.000 1.277 39 D CA 0.037 53.926 54.000 -0.185 0.000 0.950 39 D CB -0.104 40.546 40.800 -0.249 0.000 1.438 39 D HN -0.142 nan 8.370 nan 0.000 0.526 40 A N -0.067 122.755 122.820 0.003 0.000 1.865 40 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 40 A C 2.030 179.662 177.584 0.080 0.000 1.191 40 A CA 2.946 55.009 52.037 0.043 0.000 0.623 40 A CB -1.517 17.524 19.000 0.068 0.000 0.826 40 A HN 0.632 nan 8.150 nan 0.000 0.444 41 T N -0.343 114.279 114.554 0.114 0.000 2.720 41 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 41 T C 1.741 176.552 174.700 0.184 0.000 1.037 41 T CA 1.673 63.877 62.100 0.174 0.000 1.144 41 T CB -0.441 68.448 68.868 0.035 0.000 0.864 41 T HN 0.549 nan 8.240 nan 0.000 0.444 42 D N 0.684 121.165 120.400 0.134 0.000 2.144 42 D HA -0.083 4.556 4.640 -0.001 0.000 0.199 42 D C 2.268 178.674 176.300 0.177 0.000 0.984 42 D CA 0.944 55.051 54.000 0.179 0.000 0.834 42 D CB -0.182 40.646 40.800 0.048 0.000 0.955 42 D HN 0.274 nan 8.370 nan 0.000 0.465 43 R N -0.592 119.961 120.500 0.089 0.000 2.148 43 R HA -0.058 4.281 4.340 -0.001 0.000 0.227 43 R C 2.272 178.641 176.300 0.115 0.000 1.103 43 R CA 1.150 57.297 56.100 0.079 0.000 0.983 43 R CB -0.393 29.914 30.300 0.013 0.000 0.874 43 R HN 0.221 nan 8.270 nan 0.000 0.451 44 c N -0.426 118.228 118.600 0.090 0.000 2.429 44 c HA -0.134 4.435 4.570 -0.001 0.000 0.277 44 c C 2.816 176.913 174.090 0.012 0.000 1.262 44 c CA 0.549 56.866 56.329 -0.020 0.000 1.733 44 c CB -0.914 41.538 42.510 -0.097 0.000 2.010 44 c HN 0.683 nan 8.230 nan 0.000 0.483 45 c N -0.171 118.550 118.600 0.201 0.000 2.440 45 c HA -0.079 4.490 4.570 -0.001 0.000 0.278 45 c C 2.411 176.597 174.090 0.159 0.000 1.295 45 c CA 0.724 57.201 56.329 0.248 0.000 1.738 45 c CB -1.641 41.083 42.510 0.357 0.000 1.987 45 c HN 0.678 nan 8.230 nan 0.000 0.492 46 F N 1.961 121.876 119.950 -0.059 0.000 2.095 46 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 46 F C 2.210 177.863 175.800 -0.245 0.000 1.104 46 F CA 1.852 59.642 58.000 -0.350 0.000 1.232 46 F CB -0.654 37.992 39.000 -0.589 0.000 0.987 46 F HN 0.038 nan 8.300 nan 0.000 0.475 47 V N 0.533 120.315 119.914 -0.220 0.000 2.343 47 V HA -0.334 3.785 4.120 -0.001 0.000 0.247 47 V C 2.609 178.516 176.094 -0.311 0.000 1.051 47 V CA 2.320 64.436 62.300 -0.308 0.000 1.036 47 V CB -1.096 30.647 31.823 -0.133 0.000 0.654 47 V HN 0.546 nan 8.190 nan 0.000 0.451 48 H N 0.027 118.901 119.070 -0.328 0.000 2.353 48 H HA -0.171 4.384 4.556 -0.001 0.000 0.300 48 H C 2.115 177.152 175.328 -0.485 0.000 1.090 48 H CA 1.956 57.751 56.048 -0.422 0.000 1.327 48 H CB 0.070 29.581 29.762 -0.419 0.000 1.383 48 H HN 0.405 nan 8.280 nan 0.000 0.508 49 D N -0.021 120.168 120.400 -0.351 0.000 2.117 49 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 49 D C 2.547 178.629 176.300 -0.363 0.000 0.987 49 D CA 1.054 54.844 54.000 -0.350 0.000 0.829 49 D CB -0.680 40.003 40.800 -0.195 0.000 0.961 49 D HN 0.352 nan 8.370 nan 0.000 0.460 50 c N 0.069 118.391 118.600 -0.463 0.000 2.429 50 c HA -0.128 4.441 4.570 -0.001 0.000 0.277 50 c C 3.033 176.950 174.090 -0.289 0.000 1.262 50 c CA 0.083 56.163 56.329 -0.414 0.000 1.733 50 c CB -0.960 41.209 42.510 -0.567 0.000 2.010 50 c HN 0.484 nan 8.230 nan 0.000 0.483 51 c N -0.289 118.123 118.600 -0.314 0.000 2.413 51 c HA -0.147 4.422 4.570 -0.001 0.000 0.276 51 c C 2.616 176.628 174.090 -0.129 0.000 1.236 51 c CA 1.061 57.248 56.329 -0.236 0.000 1.735 51 c CB -1.487 40.846 42.510 -0.295 0.000 2.031 51 c HN 0.653 nan 8.230 nan 0.000 0.474 52 Y N 1.179 121.229 120.300 -0.415 0.000 2.224 52 Y HA 0.030 4.580 4.550 -0.001 0.000 0.289 52 Y C 2.680 178.443 175.900 -0.228 0.000 1.146 52 Y CA 1.451 59.347 58.100 -0.340 0.000 1.182 52 Y CB -1.361 36.863 38.460 -0.394 0.000 0.983 52 Y HN 0.416 nan 8.280 nan 0.000 0.524 53 G N -0.706 108.059 108.800 -0.058 0.000 2.470 53 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 53 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 53 G C 1.766 176.620 174.900 -0.078 0.000 1.121 53 G CA 1.288 46.343 45.100 -0.075 0.000 0.766 53 G HN 0.437 nan 8.290 nan 0.000 0.553 54 K N 0.047 120.392 120.400 -0.091 0.000 2.374 54 K HA 0.571 4.891 4.320 -0.001 0.000 0.196 54 K C 0.680 177.232 176.600 -0.080 0.000 1.023 54 K CA 0.082 56.319 56.287 -0.084 0.000 1.103 54 K CB 0.057 32.501 32.500 -0.093 0.000 0.848 54 K HN 0.171 nan 8.250 nan 0.000 0.528 55 V N 3.388 123.247 119.914 -0.092 0.000 2.470 55 V HA 0.302 4.421 4.120 -0.001 0.000 0.276 55 V C 0.666 176.711 176.094 -0.081 0.000 1.040 55 V CA 0.214 62.455 62.300 -0.100 0.000 1.008 55 V CB 0.436 32.169 31.823 -0.150 0.000 0.990 55 V HN 0.681 nan 8.190 nan 0.000 0.477 68 P HA -0.125 nan 4.420 nan 0.000 0.219 68 P C 1.142 178.274 177.300 -0.279 0.000 1.146 68 P CA 0.906 63.684 63.100 -0.537 0.000 0.808 68 P CB 0.374 31.258 31.700 -1.360 0.000 0.779 69 K N -1.148 119.206 120.400 -0.077 0.000 2.098 69 K HA 0.013 4.333 4.320 -0.001 0.000 0.203 69 K C 1.506 178.167 176.600 0.103 0.000 1.051 69 K CA 1.153 57.512 56.287 0.120 0.000 0.957 69 K CB -0.034 32.601 32.500 0.226 0.000 0.738 69 K HN -0.003 nan 8.250 nan 0.000 0.447 70 M N 0.902 120.534 119.600 0.052 0.000 2.491 70 M HA 0.133 4.613 4.480 -0.001 0.000 0.259 70 M C -0.375 175.935 176.300 0.017 0.000 1.163 70 M CA 0.256 55.581 55.300 0.041 0.000 1.109 70 M CB -0.004 32.619 32.600 0.037 0.000 1.353 70 M HN -0.094 nan 8.290 nan 0.000 0.500 71 D N 1.606 122.010 120.400 0.008 0.000 2.389 71 D HA 0.193 4.833 4.640 -0.001 0.000 0.247 71 D C -0.225 176.072 176.300 -0.005 0.000 1.128 71 D CA 0.211 54.216 54.000 0.008 0.000 0.884 71 D CB 1.908 42.717 40.800 0.015 0.000 1.194 71 D HN -0.111 nan 8.370 nan 0.000 0.441 72 V N 3.613 123.513 119.914 -0.024 0.000 2.407 72 V HA 0.246 4.365 4.120 -0.001 0.000 0.278 72 V C -0.264 175.820 176.094 -0.017 0.000 1.037 72 V CA -0.630 61.610 62.300 -0.101 0.000 0.900 72 V CB 0.229 32.007 31.823 -0.075 0.000 0.983 72 V HN 0.363 nan 8.190 nan 0.000 0.459 73 Y N 2.215 122.573 120.300 0.098 0.000 2.602 73 Y HA 0.860 5.409 4.550 -0.001 0.000 0.330 73 Y C 0.296 176.287 175.900 0.152 0.000 1.114 73 Y CA -1.562 56.602 58.100 0.107 0.000 1.182 73 Y CB 1.176 39.701 38.460 0.108 0.000 1.305 73 Y HN 0.566 nan 8.280 nan 0.000 0.502 74 S N 1.603 117.546 115.700 0.405 0.000 2.537 74 S HA 0.875 5.344 4.470 -0.001 0.000 0.301 74 S C -1.117 173.706 174.600 0.371 0.000 1.092 74 S CA -0.574 57.777 58.200 0.251 0.000 1.048 74 S CB 0.983 64.235 63.200 0.085 0.000 1.053 74 S HN 0.979 nan 8.310 nan 0.000 0.501 75 F N -0.710 119.334 119.950 0.156 0.000 2.686 75 F HA 0.885 5.411 4.527 -0.001 0.000 0.311 75 F C -0.680 175.164 175.800 0.074 0.000 1.128 75 F CA -0.725 57.342 58.000 0.111 0.000 0.946 75 F CB 1.101 40.187 39.000 0.143 0.000 1.336 75 F HN 0.838 nan 8.300 nan 0.000 0.457 76 S N -0.767 115.064 115.700 0.219 0.000 2.651 76 S HA 0.707 5.177 4.470 -0.001 0.000 0.279 76 S C -1.826 172.892 174.600 0.196 0.000 1.148 76 S CA -1.071 57.188 58.200 0.099 0.000 0.837 76 S CB 2.262 65.484 63.200 0.037 0.000 1.138 76 S HN 0.752 nan 8.310 nan 0.000 0.478 77 E N 0.183 120.459 120.200 0.127 0.000 2.155 77 E HA 0.646 4.995 4.350 -0.001 0.000 0.264 77 E C -0.377 176.262 176.600 0.065 0.000 0.886 77 E CA -0.726 55.743 56.400 0.115 0.000 0.752 77 E CB 1.405 31.174 29.700 0.116 0.000 1.133 77 E HN 0.899 nan 8.360 nan 0.000 0.414 78 E N 2.240 122.472 120.200 0.054 0.000 2.390 78 E HA 0.307 4.657 4.350 -0.001 0.000 0.277 78 E C 0.046 176.661 176.600 0.026 0.000 0.939 78 E CA -0.955 55.466 56.400 0.034 0.000 0.769 78 E CB 0.855 30.573 29.700 0.030 0.000 1.251 78 E HN 0.500 nan 8.360 nan 0.000 0.450 79 N N -0.104 118.607 118.700 0.018 0.000 2.693 79 N HA -0.193 4.547 4.740 -0.001 0.000 0.249 79 N C 0.977 176.494 175.510 0.012 0.000 1.119 79 N CA 2.620 55.678 53.050 0.013 0.000 0.717 79 N CB -1.285 37.208 38.487 0.010 0.000 1.071 79 N HN 2.154 nan 8.380 nan 0.000 0.555 80 G N -0.514 108.296 108.800 0.016 0.000 2.246 80 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.273 80 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.273 80 G C -0.415 174.494 174.900 0.014 0.000 1.055 80 G CA 0.663 45.772 45.100 0.015 0.000 0.851 80 G HN 0.722 nan 8.290 nan 0.000 0.500 81 D N -1.328 119.085 120.400 0.021 0.000 2.626 81 D HA 0.584 5.223 4.640 -0.001 0.000 0.278 81 D C -0.467 175.855 176.300 0.037 0.000 1.211 81 D CA -0.879 53.131 54.000 0.016 0.000 0.903 81 D CB 0.971 41.776 40.800 0.007 0.000 1.408 81 D HN -0.039 nan 8.370 nan 0.000 0.454 82 I N 1.922 122.505 120.570 0.021 0.000 2.312 82 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 82 I C -0.300 175.845 176.117 0.046 0.000 1.008 82 I CA -0.620 60.706 61.300 0.043 0.000 1.226 82 I CB 1.059 39.025 38.000 -0.057 0.000 1.371 82 I HN 0.148 nan 8.210 nan 0.000 0.468 83 V N 6.334 126.314 119.914 0.111 0.000 2.328 83 V HA 0.248 4.368 4.120 -0.001 0.000 0.278 83 V C 0.170 176.342 176.094 0.130 0.000 1.021 83 V CA -0.593 61.758 62.300 0.085 0.000 0.838 83 V CB 1.363 33.229 31.823 0.073 0.000 0.999 83 V HN 0.765 nan 8.190 nan 0.000 0.447 84 c N 4.973 123.610 118.600 0.063 0.000 2.585 84 c HA 0.712 5.282 4.570 -0.001 0.000 0.406 84 c C 1.281 175.410 174.090 0.065 0.000 1.312 84 c CA 0.336 56.703 56.329 0.063 0.000 1.924 84 c CB -0.397 42.077 42.510 -0.060 0.000 2.578 84 c HN 1.103 nan 8.230 nan 0.000 0.580 85 G N 1.142 110.004 108.800 0.103 0.000 3.259 85 G HA2 0.847 4.807 3.960 -0.001 0.000 0.178 85 G HA3 0.847 4.807 3.960 -0.001 0.000 0.178 85 G C -0.170 174.771 174.900 0.068 0.000 1.129 85 G CA 0.271 45.412 45.100 0.068 0.000 0.816 85 G HN 1.606 nan 8.290 nan 0.000 0.634 89 D N 1.954 122.366 120.400 0.020 0.000 2.441 89 D HA 0.240 4.879 4.640 -0.001 0.000 0.231 89 D C -1.357 174.949 176.300 0.009 0.000 1.073 89 D CA -1.724 52.285 54.000 0.015 0.000 0.850 89 D CB 2.510 43.324 40.800 0.023 0.000 1.062 89 D HN -0.120 nan 8.370 nan 0.000 0.524 90 P HA -0.122 nan 4.420 nan 0.000 0.218 90 P C 1.670 178.957 177.300 -0.021 0.000 1.148 90 P CA 0.444 63.536 63.100 -0.013 0.000 0.822 90 P CB 0.294 31.985 31.700 -0.015 0.000 0.784 91 c N 0.351 118.940 118.600 -0.018 0.000 2.446 91 c HA -0.006 4.563 4.570 -0.001 0.000 0.277 91 c C 2.681 176.755 174.090 -0.025 0.000 1.275 91 c CA 0.970 57.281 56.329 -0.029 0.000 1.727 91 c CB -1.402 41.093 42.510 -0.025 0.000 2.010 91 c HN 0.169 nan 8.230 nan 0.000 0.486 92 K N 0.456 120.860 120.400 0.007 0.000 2.148 92 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 92 K C 2.207 178.818 176.600 0.019 0.000 1.050 92 K CA 1.185 57.504 56.287 0.053 0.000 0.942 92 K CB -0.257 32.306 32.500 0.105 0.000 0.724 92 K HN 0.520 nan 8.250 nan 0.000 0.446 93 K N 1.753 122.147 120.400 -0.011 0.000 2.148 93 K HA -0.202 4.118 4.320 -0.001 0.000 0.204 93 K C 1.993 178.522 176.600 -0.118 0.000 1.050 93 K CA 1.372 57.625 56.287 -0.057 0.000 0.942 93 K CB 0.121 32.602 32.500 -0.031 0.000 0.724 93 K HN 0.121 nan 8.250 nan 0.000 0.446 94 E N 0.592 120.736 120.200 -0.094 0.000 2.106 94 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 94 E C 1.886 178.399 176.600 -0.145 0.000 0.984 94 E CA 1.035 57.369 56.400 -0.110 0.000 0.806 94 E CB -0.011 29.636 29.700 -0.087 0.000 0.750 94 E HN 0.357 nan 8.360 nan 0.000 0.458 95 I N 0.504 120.985 120.570 -0.148 0.000 2.202 95 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 95 I C 2.785 178.727 176.117 -0.291 0.000 1.091 95 I CA 0.711 61.915 61.300 -0.159 0.000 1.368 95 I CB -0.417 37.551 38.000 -0.053 0.000 1.058 95 I HN 0.387 nan 8.210 nan 0.000 0.410 96 c N 1.398 119.630 118.600 -0.614 0.000 2.413 96 c HA -0.158 4.412 4.570 -0.001 0.000 0.276 96 c C 2.822 176.628 174.090 -0.473 0.000 1.248 96 c CA 1.179 56.870 56.329 -1.063 0.000 1.742 96 c CB -0.948 40.948 42.510 -1.023 0.000 2.017 96 c HN 0.444 nan 8.230 nan 0.000 0.481 97 E N -0.057 119.969 120.200 -0.291 0.000 2.110 97 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 97 E C 2.304 178.807 176.600 -0.163 0.000 0.988 97 E CA 1.554 57.841 56.400 -0.189 0.000 0.804 97 E CB -0.790 28.826 29.700 -0.141 0.000 0.745 97 E HN 0.772 nan 8.360 nan 0.000 0.458 98 c N 1.399 119.906 118.600 -0.156 0.000 2.432 98 c HA -0.137 4.432 4.570 -0.001 0.000 0.277 98 c C 2.291 176.323 174.090 -0.097 0.000 1.249 98 c CA 0.793 57.035 56.329 -0.145 0.000 1.725 98 c CB -0.789 41.643 42.510 -0.130 0.000 2.028 98 c HN 0.402 nan 8.230 nan 0.000 0.477 99 D N 0.010 120.356 120.400 -0.089 0.000 2.117 99 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 99 D C 2.269 178.583 176.300 0.023 0.000 0.982 99 D CA 0.923 54.883 54.000 -0.067 0.000 0.828 99 D CB -0.549 40.311 40.800 0.099 0.000 0.967 99 D HN 0.503 nan 8.370 nan 0.000 0.464 100 R N 0.865 121.313 120.500 -0.088 0.000 2.080 100 R HA -0.130 4.209 4.340 -0.001 0.000 0.236 100 R C 2.112 178.348 176.300 -0.106 0.000 1.137 100 R CA 1.711 57.747 56.100 -0.106 0.000 0.943 100 R CB -0.268 29.945 30.300 -0.146 0.000 0.846 100 R HN 0.102 nan 8.270 nan 0.000 0.431 101 A N 0.718 123.465 122.820 -0.120 0.000 1.908 101 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 101 A C 2.386 179.844 177.584 -0.210 0.000 1.181 101 A CA 1.854 53.806 52.037 -0.141 0.000 0.627 101 A CB -0.821 18.099 19.000 -0.133 0.000 0.818 101 A HN 0.602 nan 8.150 nan 0.000 0.445 102 A N -0.307 122.374 122.820 -0.232 0.000 1.898 102 A HA 0.218 4.538 4.320 -0.001 0.000 0.216 102 A C 2.504 179.640 177.584 -0.747 0.000 1.181 102 A CA 1.925 53.654 52.037 -0.514 0.000 0.620 102 A CB -0.982 17.773 19.000 -0.408 0.000 0.819 102 A HN 1.041 nan 8.150 nan 0.000 0.442 103 A N 0.080 122.734 122.820 -0.277 0.000 1.877 103 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 103 A C 2.119 179.605 177.584 -0.164 0.000 1.186 103 A CA 1.586 53.531 52.037 -0.154 0.000 0.620 103 A CB -0.619 18.358 19.000 -0.038 0.000 0.822 103 A HN 0.494 nan 8.150 nan 0.000 0.443 104 I N -1.056 119.416 120.570 -0.162 0.000 2.226 104 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 104 I C 2.678 178.717 176.117 -0.130 0.000 1.100 104 I CA 1.144 62.375 61.300 -0.115 0.000 1.374 104 I CB -0.432 37.509 38.000 -0.098 0.000 1.057 104 I HN 0.543 nan 8.210 nan 0.000 0.413 105 c N 0.912 119.373 118.600 -0.232 0.000 2.413 105 c HA -0.214 4.355 4.570 -0.001 0.000 0.276 105 c C 2.801 176.821 174.090 -0.117 0.000 1.248 105 c CA 0.775 56.977 56.329 -0.212 0.000 1.742 105 c CB -1.057 41.258 42.510 -0.324 0.000 2.017 105 c HN 0.418 nan 8.230 nan 0.000 0.481 106 F N 1.167 121.030 119.950 -0.146 0.000 2.134 106 F HA -0.026 4.500 4.527 -0.001 0.000 0.299 106 F C 2.599 178.360 175.800 -0.064 0.000 1.097 106 F CA 1.720 59.607 58.000 -0.188 0.000 1.264 106 F CB -1.232 37.457 39.000 -0.519 0.000 1.001 106 F HN 0.266 nan 8.300 nan 0.000 0.479 107 R N 0.582 121.144 120.500 0.104 0.000 2.073 107 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 107 R C 1.517 177.849 176.300 0.054 0.000 1.134 107 R CA 2.031 58.163 56.100 0.053 0.000 0.952 107 R CB -0.459 29.843 30.300 0.005 0.000 0.850 107 R HN 0.129 nan 8.270 nan 0.000 0.433 108 D N 0.092 120.513 120.400 0.035 0.000 2.310 108 D HA -0.062 4.578 4.640 -0.001 0.000 0.212 108 D C 0.474 176.813 176.300 0.065 0.000 0.965 108 D CA 0.801 54.821 54.000 0.034 0.000 0.879 108 D CB -0.043 40.761 40.800 0.007 0.000 0.921 108 D HN 0.264 nan 8.370 nan 0.000 0.510 109 N N -0.003 118.760 118.700 0.106 0.000 2.235 109 N HA 0.130 4.870 4.740 -0.001 0.000 0.231 109 N C 1.352 176.982 175.510 0.200 0.000 1.177 109 N CA -0.054 53.080 53.050 0.140 0.000 0.874 109 N CB 0.965 39.539 38.487 0.146 0.000 1.097 109 N HN 0.173 nan 8.380 nan 0.000 0.518 110 L N 1.264 122.597 121.223 0.182 0.000 2.265 110 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 110 L C 2.203 179.201 176.870 0.212 0.000 1.117 110 L CA 0.846 55.811 54.840 0.208 0.000 0.782 110 L CB -0.269 41.864 42.059 0.122 0.000 0.914 110 L HN 0.254 nan 8.230 nan 0.000 0.441 111 N N -0.561 118.234 118.700 0.158 0.000 2.272 111 N HA -0.197 4.543 4.740 -0.001 0.000 0.185 111 N C 1.431 177.038 175.510 0.163 0.000 1.014 111 N CA 2.019 55.151 53.050 0.138 0.000 0.870 111 N CB -0.771 37.776 38.487 0.100 0.000 0.975 111 N HN 0.415 nan 8.380 nan 0.000 0.433 112 T N -5.045 109.624 114.554 0.192 0.000 3.044 112 T HA 0.093 4.443 4.350 -0.001 0.000 0.260 112 T C 0.239 175.099 174.700 0.267 0.000 1.019 112 T CA -0.800 61.417 62.100 0.196 0.000 0.921 112 T CB -0.830 68.131 68.868 0.155 0.000 1.053 112 T HN 0.179 nan 8.240 nan 0.000 0.533 113 Y N 3.189 123.607 120.300 0.197 0.000 2.721 113 Y HA 0.306 4.856 4.550 -0.001 0.000 0.329 113 Y C 0.093 176.168 175.900 0.291 0.000 1.211 113 Y CA -0.098 58.150 58.100 0.247 0.000 1.512 113 Y CB 0.247 38.830 38.460 0.205 0.000 1.249 113 Y HN 0.184 nan 8.280 nan 0.000 0.549 114 N N 5.562 124.262 118.700 0.001 0.000 2.675 114 N HA 0.046 4.785 4.740 -0.001 0.000 0.254 114 N C -0.013 175.437 175.510 -0.101 0.000 1.224 114 N CA -0.249 52.822 53.050 0.035 0.000 0.777 114 N CB 0.315 38.861 38.487 0.097 0.000 1.256 114 N HN 0.880 nan 8.380 nan 0.000 0.531 115 D N 1.423 121.747 120.400 -0.127 0.000 2.178 115 D HA -0.146 4.494 4.640 -0.001 0.000 0.202 115 D C 0.939 177.211 176.300 -0.047 0.000 0.974 115 D CA 0.758 54.744 54.000 -0.025 0.000 0.841 115 D CB 0.456 41.314 40.800 0.097 0.000 0.953 115 D HN 0.204 nan 8.370 nan 0.000 0.478 116 K N 0.818 121.171 120.400 -0.078 0.000 2.147 116 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 116 K C 2.101 178.617 176.600 -0.139 0.000 1.049 116 K CA 0.786 57.021 56.287 -0.086 0.000 0.936 116 K CB -0.136 32.317 32.500 -0.077 0.000 0.722 116 K HN 0.320 nan 8.250 nan 0.000 0.446 117 K N -0.771 119.459 120.400 -0.283 0.000 2.242 117 K HA -0.015 4.304 4.320 -0.001 0.000 0.200 117 K C 1.156 177.401 176.600 -0.592 0.000 1.050 117 K CA 0.521 56.521 56.287 -0.479 0.000 0.981 117 K CB 0.274 32.312 32.500 -0.769 0.000 0.795 117 K HN -0.007 nan 8.250 nan 0.000 0.477 118 Y N -0.829 119.241 120.300 -0.383 0.000 2.449 118 Y HA 0.116 4.666 4.550 -0.001 0.000 0.254 118 Y C 0.368 175.964 175.900 -0.506 0.000 1.140 118 Y CA -0.795 56.888 58.100 -0.695 0.000 1.272 118 Y CB 0.137 37.729 38.460 -1.447 0.000 1.114 118 Y HN 0.125 nan 8.280 nan 0.000 0.525 119 W N 2.056 123.199 121.300 -0.262 0.000 2.253 119 W HA 0.382 5.042 4.660 -0.001 0.000 0.322 119 W C 0.551 177.072 176.519 0.004 0.000 1.342 119 W CA 0.377 57.663 57.345 -0.098 0.000 1.218 119 W CB 0.633 30.055 29.460 -0.063 0.000 1.205 119 W HN 0.134 nan 8.180 nan 0.000 0.551 120 A N 5.531 128.055 122.820 -0.494 0.000 2.519 120 A HA -0.336 3.983 4.320 -0.001 0.000 0.297 120 A C 0.542 178.137 177.584 0.018 0.000 1.472 120 A CA 0.871 52.800 52.037 -0.180 0.000 0.739 120 A CB -2.309 16.717 19.000 0.044 0.000 1.096 120 A HN 0.725 nan 8.150 nan 0.000 0.414 121 F N 0.256 120.107 119.950 -0.164 0.000 2.216 121 F HA 0.307 4.833 4.527 -0.001 0.000 0.300 121 F C 1.634 177.391 175.800 -0.072 0.000 1.085 121 F CA 2.233 60.175 58.000 -0.098 0.000 1.326 121 F CB -0.183 38.773 39.000 -0.072 0.000 1.027 121 F HN 1.849 nan 8.300 nan 0.000 0.497 122 G N -1.238 107.535 108.800 -0.046 0.000 2.788 122 G HA2 0.156 4.115 3.960 -0.001 0.000 0.686 122 G HA3 0.156 4.115 3.960 -0.001 0.000 0.686 122 G C 0.478 175.316 174.900 -0.103 0.000 1.147 122 G CA -0.412 44.618 45.100 -0.117 0.000 0.755 122 G HN 0.654 nan 8.290 nan 0.000 0.634 123 A N 1.605 124.382 122.820 -0.072 0.000 1.930 123 A HA 0.355 4.675 4.320 -0.001 0.000 0.217 123 A C 2.741 180.285 177.584 -0.067 0.000 1.175 123 A CA 2.815 54.820 52.037 -0.053 0.000 0.627 123 A CB -0.884 18.095 19.000 -0.035 0.000 0.815 123 A HN 2.354 nan 8.150 nan 0.000 0.443 124 K N 0.264 120.610 120.400 -0.090 0.000 2.113 124 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 124 K C 1.607 178.141 176.600 -0.109 0.000 1.047 124 K CA 1.911 58.144 56.287 -0.090 0.000 0.928 124 K CB -1.049 nan 32.500 nan 0.000 0.716 124 K HN 0.572 nan 8.250 nan 0.000 0.446 125 N N -0.551 118.036 118.700 -0.188 0.000 2.515 125 N HA 0.002 4.742 4.740 -0.001 0.000 0.185 125 N C -0.256 175.250 175.510 -0.007 0.000 1.109 125 N CA 0.776 53.696 53.050 -0.216 0.000 0.903 125 N CB -0.169 37.868 38.487 -0.749 0.000 0.969 125 N HN 0.502 nan 8.380 nan 0.000 0.450 126 c N 1.943 120.541 118.600 -0.003 0.000 3.276 126 c HA 0.355 4.925 4.570 -0.001 0.000 0.226 126 c C -2.405 171.684 174.090 -0.001 0.000 1.502 126 c CA -1.750 54.595 56.329 0.026 0.000 1.488 126 c CB 0.149 42.659 42.510 -0.000 0.000 2.014 126 c HN 0.085 nan 8.230 nan 0.000 0.492 127 P HA 0.004 nan 4.420 nan 0.000 0.265 127 P C 1.081 178.392 177.300 0.019 0.000 1.193 127 P CA 0.641 63.744 63.100 0.006 0.000 0.765 127 P CB 0.625 32.330 31.700 0.008 0.000 0.823 128 Q N 2.051 121.862 119.800 0.018 0.000 2.226 128 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 128 Q C 1.104 177.128 176.000 0.040 0.000 0.975 128 Q CA 1.775 57.597 55.803 0.032 0.000 0.866 128 Q CB -0.068 28.687 28.738 0.029 0.000 0.915 128 Q HN 0.565 nan 8.270 nan 0.000 0.440 129 E N 0.197 120.415 120.200 0.029 0.000 2.418 129 E HA -0.102 4.247 4.350 -0.001 0.000 0.197 129 E C 0.753 177.372 176.600 0.032 0.000 1.026 129 E CA 0.600 57.017 56.400 0.028 0.000 0.862 129 E CB 0.070 29.782 29.700 0.019 0.000 0.799 129 E HN 0.374 nan 8.360 nan 0.000 0.518 130 E N 0.300 120.522 120.200 0.037 0.000 2.465 130 E HA 0.157 4.506 4.350 -0.001 0.000 0.195 130 E C -0.392 176.242 176.600 0.057 0.000 1.028 130 E CA -0.163 56.260 56.400 0.038 0.000 0.899 130 E CB 0.619 30.339 29.700 0.035 0.000 1.032 130 E HN -0.036 nan 8.360 nan 0.000 0.468 131 S N 2.188 117.937 115.700 0.081 0.000 2.466 131 S HA -0.020 4.449 4.470 -0.001 0.000 0.286 131 S C 0.123 174.793 174.600 0.116 0.000 1.221 131 S CA 0.166 58.451 58.200 0.142 0.000 1.091 131 S CB 0.263 63.557 63.200 0.157 0.000 0.956 131 S HN 0.266 nan 8.310 nan 0.000 0.501 132 E N 4.890 125.133 120.200 0.072 0.000 2.344 132 E HA 0.116 4.466 4.350 -0.001 0.000 0.270 132 E C -2.029 174.683 176.600 0.187 0.000 1.021 132 E CA -1.631 54.772 56.400 0.004 0.000 0.887 132 E CB 0.492 30.011 29.700 -0.302 0.000 0.997 132 E HN 0.291 nan 8.360 nan 0.000 0.429 133 P HA 0.094 nan 4.420 nan 0.000 0.278 133 P C -0.276 177.149 177.300 0.208 0.000 1.238 133 P CA -0.550 62.647 63.100 0.161 0.000 0.794 133 P CB 0.857 32.607 31.700 0.084 0.000 0.955 134 c N 0.000 118.649 118.600 0.082 0.000 2.653 134 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 134 c CA 0.000 56.297 56.329 -0.053 0.000 1.963 134 c CB 0.000 42.391 42.510 -0.198 0.000 2.134 134 c HN 0.000 nan 8.230 nan 0.000 0.568