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 1psj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLIQFETLIM KVAKXKSGMF WYSNYGcYcG WGGQGRPQDA TDRccFVHDc DATA SEQUENCE cYGKVTXXGX cXXXXXDPKM DVYSFSEENG DIVcGGXDDP cKKEIcEcDR DATA SEQUENCE AAAIcFRDNL TLYNDKKYWA 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 0.000 174.716 174.600 0.194 0.000 1.055 1 S CA 0.000 58.242 58.200 0.069 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 L N 0.745 122.119 121.223 0.252 0.000 2.131 2 L HA -0.023 4.317 4.340 -0.001 0.000 0.210 2 L C 2.214 179.254 176.870 0.283 0.000 1.092 2 L CA 1.377 56.432 54.840 0.359 0.000 0.759 2 L CB -0.813 41.457 42.059 0.352 0.000 0.903 2 L HN 0.641 nan 8.230 nan 0.000 0.435 3 I N -0.653 120.023 120.570 0.176 0.000 2.315 3 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 3 I C 2.526 178.722 176.117 0.131 0.000 1.117 3 I CA 1.225 62.602 61.300 0.129 0.000 1.404 3 I CB -0.349 37.701 38.000 0.084 0.000 1.071 3 I HN 0.344 nan 8.210 nan 0.000 0.419 4 Q N 0.048 119.914 119.800 0.111 0.000 2.119 4 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 4 Q C 2.255 178.406 176.000 0.252 0.000 0.972 4 Q CA 1.352 57.216 55.803 0.102 0.000 0.847 4 Q CB -0.242 28.390 28.738 -0.176 0.000 0.903 4 Q HN 0.396 nan 8.270 nan 0.000 0.433 5 F N 2.492 122.541 119.950 0.166 0.000 2.095 5 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 5 F C 2.192 178.061 175.800 0.115 0.000 1.104 5 F CA 1.934 60.037 58.000 0.171 0.000 1.232 5 F CB -0.458 38.672 39.000 0.216 0.000 0.987 5 F HN 0.032 nan 8.300 nan 0.000 0.475 6 E N -0.149 120.076 120.200 0.041 0.000 2.097 6 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 6 E C 2.073 178.673 176.600 0.000 0.000 1.000 6 E CA 2.349 58.716 56.400 -0.055 0.000 0.804 6 E CB -0.728 28.993 29.700 0.036 0.000 0.740 6 E HN 0.391 nan 8.360 nan 0.000 0.454 7 T N 0.383 114.978 114.554 0.068 0.000 2.708 7 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 7 T C 1.582 176.314 174.700 0.053 0.000 1.037 7 T CA 1.201 63.350 62.100 0.083 0.000 1.146 7 T CB -0.261 68.690 68.868 0.139 0.000 0.865 7 T HN 0.061 nan 8.240 nan 0.000 0.435 8 L N 0.533 121.780 121.223 0.040 0.000 2.093 8 L HA 0.095 4.435 4.340 -0.001 0.000 0.208 8 L C 2.221 179.095 176.870 0.007 0.000 1.085 8 L CA 1.279 56.114 54.840 -0.009 0.000 0.755 8 L CB -0.702 41.373 42.059 0.027 0.000 0.904 8 L HN 0.307 nan 8.230 nan 0.000 0.435 9 I N -1.616 118.940 120.570 -0.023 0.000 2.179 9 I HA -0.344 3.825 4.170 -0.001 0.000 0.242 9 I C 2.453 178.576 176.117 0.011 0.000 1.088 9 I CA 1.300 62.583 61.300 -0.029 0.000 1.357 9 I CB -0.284 37.633 38.000 -0.137 0.000 1.051 9 I HN 0.232 nan 8.210 nan 0.000 0.409 10 M N 0.251 119.862 119.600 0.019 0.000 2.108 10 M HA -0.236 4.244 4.480 -0.001 0.000 0.261 10 M C 2.302 178.623 176.300 0.035 0.000 1.066 10 M CA 1.946 57.269 55.300 0.039 0.000 1.107 10 M CB -0.425 32.203 32.600 0.047 0.000 1.356 10 M HN 0.117 nan 8.290 nan 0.000 0.406 11 K N -0.389 120.033 120.400 0.036 0.000 2.025 11 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 11 K C 1.904 178.519 176.600 0.024 0.000 1.049 11 K CA 1.188 57.498 56.287 0.039 0.000 0.933 11 K CB -0.143 32.388 32.500 0.052 0.000 0.714 11 K HN 0.148 nan 8.250 nan 0.000 0.438 12 V N 0.619 120.541 119.914 0.012 0.000 2.379 12 V HA -0.076 4.043 4.120 -0.001 0.000 0.243 12 V C 1.994 178.093 176.094 0.008 0.000 1.035 12 V CA 1.918 64.221 62.300 0.005 0.000 1.035 12 V CB -0.066 31.753 31.823 -0.008 0.000 0.673 12 V HN 0.327 nan 8.190 nan 0.000 0.457 13 A N -1.747 121.083 122.820 0.016 0.000 2.238 13 A HA 0.231 4.551 4.320 -0.001 0.000 0.210 13 A C 0.876 178.458 177.584 -0.005 0.000 1.179 13 A CA 0.117 52.162 52.037 0.013 0.000 0.827 13 A CB -0.046 18.979 19.000 0.041 0.000 0.856 13 A HN 0.520 nan 8.150 nan 0.000 0.488 17 S N -0.017 115.880 115.700 0.329 0.000 2.523 17 S HA 0.386 4.856 4.470 -0.001 0.000 0.275 17 S C 1.213 176.016 174.600 0.339 0.000 1.281 17 S CA 0.457 58.816 58.200 0.265 0.000 1.050 17 S CB 0.745 64.075 63.200 0.218 0.000 0.937 17 S HN 0.640 nan 8.310 nan 0.000 0.492 18 G N 4.287 113.209 108.800 0.203 0.000 2.403 18 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.216 18 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.216 18 G C 1.270 176.300 174.900 0.217 0.000 1.154 18 G CA 0.451 45.673 45.100 0.204 0.000 0.784 18 G HN 0.718 nan 8.290 nan 0.000 0.538 19 M N -0.855 118.847 119.600 0.170 0.000 2.229 19 M HA 0.107 4.587 4.480 -0.001 0.000 0.264 19 M C 2.137 178.561 176.300 0.206 0.000 1.063 19 M CA 1.127 56.534 55.300 0.179 0.000 1.114 19 M CB -0.070 32.616 32.600 0.143 0.000 1.387 19 M HN 0.259 nan 8.290 nan 0.000 0.420 20 F N -0.971 118.966 119.950 -0.022 0.000 2.149 20 F HA -0.096 4.431 4.527 -0.001 0.000 0.294 20 F C 1.113 176.707 175.800 -0.343 0.000 1.095 20 F CA 1.553 59.390 58.000 -0.272 0.000 1.276 20 F CB -0.319 38.374 39.000 -0.512 0.000 1.023 20 F HN 0.125 nan 8.300 nan 0.000 0.480 21 W N -2.448 118.790 121.300 -0.103 0.000 2.996 21 W HA 0.100 4.760 4.660 -0.001 0.000 0.270 21 W C 0.510 176.759 176.519 -0.450 0.000 1.280 21 W CA 0.172 57.276 57.345 -0.402 0.000 1.549 21 W CB -0.079 28.923 29.460 -0.763 0.000 1.079 21 W HN -0.073 nan 8.180 nan 0.000 0.629 22 Y N -0.608 119.848 120.300 0.260 0.000 2.719 22 Y HA 0.135 4.685 4.550 -0.000 0.000 0.251 22 Y C 1.788 177.739 175.900 0.086 0.000 1.159 22 Y CA -0.220 57.909 58.100 0.049 0.000 1.166 22 Y CB -0.254 38.001 38.460 -0.341 0.000 1.219 22 Y HN -0.117 nan 8.280 nan 0.000 0.551 23 S N -1.196 114.660 115.700 0.260 0.000 2.517 23 S HA 0.138 4.607 4.470 -0.001 0.000 0.214 23 S C 0.581 175.161 174.600 -0.033 0.000 0.991 23 S CA 0.169 58.475 58.200 0.177 0.000 0.906 23 S CB 0.086 63.428 63.200 0.236 0.000 0.789 23 S HN 0.291 nan 8.310 nan 0.000 0.513 24 N N 0.245 118.651 118.700 -0.491 0.000 2.666 24 N HA 0.229 4.969 4.740 -0.001 0.000 0.253 24 N C -1.873 172.988 175.510 -1.082 0.000 1.621 24 N CA -0.424 52.172 53.050 -0.757 0.000 0.785 24 N CB 0.359 38.370 38.487 -0.793 0.000 1.332 24 N HN 0.397 nan 8.380 nan 0.000 0.514 25 Y N 1.198 121.160 120.300 -0.564 0.000 2.376 25 Y HA 0.629 5.179 4.550 -0.001 0.000 0.340 25 Y C 0.870 176.655 175.900 -0.190 0.000 0.965 25 Y CA 0.674 58.573 58.100 -0.335 0.000 1.078 25 Y CB 1.154 39.557 38.460 -0.096 0.000 1.193 25 Y HN 0.493 nan 8.280 nan 0.000 0.452 26 G N 2.834 111.391 108.800 -0.406 0.000 2.601 26 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.261 26 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.261 26 G C 0.690 175.529 174.900 -0.102 0.000 1.289 26 G CA -0.084 44.769 45.100 -0.413 0.000 0.920 26 G HN 0.932 nan 8.290 nan 0.000 0.571 27 c N -1.395 117.181 118.600 -0.040 0.000 2.533 27 c HA 0.351 4.920 4.570 -0.001 0.000 0.272 27 c C 1.943 175.858 174.090 -0.293 0.000 1.371 27 c CA 1.469 57.736 56.329 -0.105 0.000 1.758 27 c CB -1.121 41.313 42.510 -0.126 0.000 1.972 27 c HN 0.494 nan 8.230 nan 0.000 0.522 28 Y N -1.832 118.515 120.300 0.079 0.000 2.432 28 Y HA 0.261 4.811 4.550 -0.000 0.000 0.252 28 Y C 1.262 177.245 175.900 0.137 0.000 1.097 28 Y CA -0.335 57.837 58.100 0.121 0.000 1.250 28 Y CB -0.049 38.519 38.460 0.181 0.000 1.245 28 Y HN 0.077 nan 8.280 nan 0.000 0.522 29 c N 2.419 121.173 118.600 0.257 0.000 2.252 29 c HA 0.715 5.284 4.570 -0.001 0.000 0.342 29 c C 1.008 175.197 174.090 0.165 0.000 1.110 29 c CA 0.226 56.709 56.329 0.255 0.000 1.581 29 c CB -1.394 41.293 42.510 0.294 0.000 2.087 29 c HN 0.712 nan 8.230 nan 0.000 0.500 30 G N 2.728 111.645 108.800 0.195 0.000 2.369 30 G HA2 0.103 4.063 3.960 -0.001 0.000 0.295 30 G HA3 0.103 4.063 3.960 -0.001 0.000 0.295 30 G C -1.176 173.869 174.900 0.242 0.000 1.298 30 G CA -0.775 44.442 45.100 0.195 0.000 0.940 30 G HN 0.612 nan 8.290 nan 0.000 0.536 31 W N 1.676 123.042 121.300 0.110 0.000 2.181 31 W HA 0.432 5.092 4.660 -0.001 0.000 0.335 31 W C 1.086 177.660 176.519 0.092 0.000 1.310 31 W CA 2.396 59.814 57.345 0.120 0.000 1.226 31 W CB 0.561 30.083 29.460 0.103 0.000 1.155 31 W HN 2.151 nan 8.180 nan 0.000 0.565 32 G N 2.242 110.910 108.800 -0.221 0.000 2.601 32 G HA2 0.242 4.202 3.960 -0.001 0.000 0.261 32 G HA3 0.242 4.202 3.960 -0.001 0.000 0.261 32 G C -0.178 174.714 174.900 -0.013 0.000 1.289 32 G CA 0.041 45.109 45.100 -0.053 0.000 0.920 32 G HN 1.707 nan 8.290 nan 0.000 0.571 33 G N -1.744 107.006 108.800 -0.084 0.000 2.352 33 G HA2 0.757 4.717 3.960 -0.001 0.000 0.305 33 G HA3 0.757 4.717 3.960 -0.001 0.000 0.305 33 G C -0.970 173.682 174.900 -0.414 0.000 1.537 33 G CA 0.808 45.648 45.100 -0.433 0.000 0.959 33 G HN 2.132 nan 8.290 nan 0.000 0.668 34 Q N -0.402 119.047 119.800 -0.585 0.000 2.575 34 Q HA 0.743 5.083 4.340 -0.001 0.000 0.290 34 Q C 0.391 176.295 176.000 -0.161 0.000 0.963 34 Q CA -0.387 55.304 55.803 -0.186 0.000 0.783 34 Q CB 1.789 30.481 28.738 -0.076 0.000 1.467 34 Q HN 2.696 nan 8.270 nan 0.000 0.402 35 G N 0.865 109.693 108.800 0.047 0.000 2.568 35 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.222 35 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.222 35 G C -1.086 173.915 174.900 0.170 0.000 1.321 35 G CA -0.385 44.761 45.100 0.077 0.000 0.893 35 G HN 0.665 nan 8.290 nan 0.000 0.569 36 R N 0.945 121.514 120.500 0.116 0.000 2.368 36 R HA 0.476 4.816 4.340 -0.001 0.000 0.302 36 R C -2.442 173.905 176.300 0.078 0.000 1.002 36 R CA -1.544 54.577 56.100 0.035 0.000 0.929 36 R CB 1.223 31.523 30.300 0.000 0.000 1.073 36 R HN 0.285 nan 8.270 nan 0.000 0.464 37 P HA -0.078 nan 4.420 nan 0.000 0.261 37 P C -0.013 177.230 177.300 -0.095 0.000 1.183 37 P CA 0.268 63.322 63.100 -0.076 0.000 0.761 37 P CB 0.670 32.201 31.700 -0.282 0.000 0.785 38 Q N 1.850 121.548 119.800 -0.169 0.000 2.212 38 Q HA 0.006 4.346 4.340 -0.001 0.000 0.199 38 Q C 0.602 176.421 176.000 -0.302 0.000 0.950 38 Q CA 1.396 57.023 55.803 -0.294 0.000 0.863 38 Q CB 0.001 28.325 28.738 -0.691 0.000 0.944 38 Q HN 0.651 nan 8.270 nan 0.000 0.465 39 D N -2.767 117.459 120.400 -0.290 0.000 2.825 39 D HA 0.303 4.943 4.640 -0.001 0.000 0.327 39 D C 0.373 176.640 176.300 -0.054 0.000 1.277 39 D CA 0.019 53.925 54.000 -0.157 0.000 0.950 39 D CB -0.004 40.678 40.800 -0.196 0.000 1.438 39 D HN -0.154 nan 8.370 nan 0.000 0.526 40 A N -0.161 122.663 122.820 0.006 0.000 1.873 40 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 40 A C 1.999 179.631 177.584 0.080 0.000 1.186 40 A CA 2.572 54.632 52.037 0.038 0.000 0.616 40 A CB -1.380 17.652 19.000 0.053 0.000 0.823 40 A HN 0.623 nan 8.150 nan 0.000 0.442 41 T N -0.165 114.459 114.554 0.117 0.000 2.759 41 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 41 T C 1.686 176.506 174.700 0.201 0.000 1.042 41 T CA 1.746 63.958 62.100 0.187 0.000 1.140 41 T CB -0.374 68.540 68.868 0.077 0.000 0.864 41 T HN 0.547 nan 8.240 nan 0.000 0.455 42 D N 0.551 121.037 120.400 0.144 0.000 2.183 42 D HA -0.031 4.608 4.640 -0.001 0.000 0.203 42 D C 2.262 178.657 176.300 0.157 0.000 0.969 42 D CA 0.730 54.836 54.000 0.176 0.000 0.842 42 D CB -0.132 40.695 40.800 0.045 0.000 0.957 42 D HN 0.257 nan 8.370 nan 0.000 0.484 43 R N -0.531 120.015 120.500 0.078 0.000 2.115 43 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 43 R C 2.223 178.587 176.300 0.106 0.000 1.111 43 R CA 1.352 57.495 56.100 0.071 0.000 0.976 43 R CB -0.397 29.913 30.300 0.017 0.000 0.870 43 R HN 0.213 nan 8.270 nan 0.000 0.445 44 c N -0.492 118.159 118.600 0.086 0.000 2.413 44 c HA -0.131 4.439 4.570 -0.001 0.000 0.276 44 c C 2.816 176.924 174.090 0.029 0.000 1.248 44 c CA 0.438 56.762 56.329 -0.009 0.000 1.742 44 c CB -1.055 41.399 42.510 -0.093 0.000 2.017 44 c HN 0.673 nan 8.230 nan 0.000 0.481 45 c N -0.016 118.716 118.600 0.220 0.000 2.446 45 c HA -0.084 4.486 4.570 -0.001 0.000 0.277 45 c C 2.445 176.639 174.090 0.174 0.000 1.275 45 c CA 0.833 57.319 56.329 0.263 0.000 1.727 45 c CB -1.601 41.130 42.510 0.368 0.000 2.010 45 c HN 0.681 nan 8.230 nan 0.000 0.486 46 F N 1.813 121.728 119.950 -0.059 0.000 2.102 46 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 46 F C 2.209 177.877 175.800 -0.221 0.000 1.105 46 F CA 1.794 59.594 58.000 -0.334 0.000 1.239 46 F CB -0.651 37.959 39.000 -0.651 0.000 0.991 46 F HN 0.028 nan 8.300 nan 0.000 0.474 47 V N 0.572 120.345 119.914 -0.235 0.000 2.343 47 V HA -0.333 3.787 4.120 -0.001 0.000 0.247 47 V C 2.606 178.511 176.094 -0.316 0.000 1.051 47 V CA 2.322 64.422 62.300 -0.332 0.000 1.036 47 V CB -1.080 30.650 31.823 -0.155 0.000 0.654 47 V HN 0.545 nan 8.190 nan 0.000 0.451 48 H N 0.087 118.961 119.070 -0.327 0.000 2.353 48 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 48 H C 2.143 177.192 175.328 -0.465 0.000 1.090 48 H CA 1.973 57.767 56.048 -0.424 0.000 1.327 48 H CB 0.043 29.561 29.762 -0.408 0.000 1.383 48 H HN 0.415 nan 8.280 nan 0.000 0.508 49 D N 0.079 120.291 120.400 -0.314 0.000 2.104 49 D HA -0.149 4.491 4.640 -0.001 0.000 0.194 49 D C 2.541 178.636 176.300 -0.341 0.000 0.994 49 D CA 1.199 55.018 54.000 -0.302 0.000 0.830 49 D CB -0.748 39.966 40.800 -0.143 0.000 0.959 49 D HN 0.365 nan 8.370 nan 0.000 0.452 50 c N 0.111 118.440 118.600 -0.453 0.000 2.429 50 c HA -0.118 4.451 4.570 -0.001 0.000 0.277 50 c C 3.046 176.959 174.090 -0.296 0.000 1.262 50 c CA 0.054 56.135 56.329 -0.412 0.000 1.733 50 c CB -0.958 41.201 42.510 -0.584 0.000 2.010 50 c HN 0.490 nan 8.230 nan 0.000 0.483 51 c N -0.285 118.115 118.600 -0.333 0.000 2.432 51 c HA -0.136 4.433 4.570 -0.001 0.000 0.277 51 c C 2.636 176.637 174.090 -0.148 0.000 1.249 51 c CA 1.021 57.193 56.329 -0.263 0.000 1.725 51 c CB -1.487 40.818 42.510 -0.342 0.000 2.028 51 c HN 0.651 nan 8.230 nan 0.000 0.477 52 Y N 1.214 121.260 120.300 -0.423 0.000 2.224 52 Y HA 0.025 4.575 4.550 -0.001 0.000 0.289 52 Y C 2.675 178.440 175.900 -0.224 0.000 1.146 52 Y CA 1.363 59.262 58.100 -0.336 0.000 1.182 52 Y CB -1.411 36.823 38.460 -0.376 0.000 0.983 52 Y HN 0.432 nan 8.280 nan 0.000 0.524 53 G N -0.754 108.014 108.800 -0.053 0.000 2.470 53 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.220 53 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.220 53 G C 1.632 176.490 174.900 -0.071 0.000 1.121 53 G CA 0.562 45.620 45.100 -0.070 0.000 0.766 53 G HN 0.323 nan 8.290 nan 0.000 0.553 54 K N -0.300 120.051 120.400 -0.082 0.000 2.358 54 K HA 0.242 4.562 4.320 -0.001 0.000 0.197 54 K C -0.044 176.515 176.600 -0.068 0.000 1.025 54 K CA -0.313 55.929 56.287 -0.075 0.000 1.104 54 K CB 1.152 33.599 32.500 -0.088 0.000 0.855 54 K HN 0.082 nan 8.250 nan 0.000 0.531 55 V N 3.059 122.929 119.914 -0.073 0.000 2.439 55 V HA 0.022 4.142 4.120 -0.001 0.000 0.271 55 V C 0.574 176.629 176.094 -0.065 0.000 1.040 55 V CA 0.025 62.279 62.300 -0.077 0.000 1.002 55 V CB 0.449 32.206 31.823 -0.110 0.000 1.000 55 V HN 0.327 nan 8.190 nan 0.000 0.477 68 P HA -0.041 nan 4.420 nan 0.000 0.223 68 P C 1.115 178.233 177.300 -0.303 0.000 1.151 68 P CA 0.694 63.471 63.100 -0.538 0.000 0.787 68 P CB 0.393 31.242 31.700 -1.419 0.000 0.788 69 K N -0.749 119.585 120.400 -0.110 0.000 2.067 69 K HA 0.075 4.394 4.320 -0.001 0.000 0.203 69 K C 1.783 178.432 176.600 0.081 0.000 1.048 69 K CA 1.125 57.466 56.287 0.090 0.000 0.954 69 K CB -0.157 32.453 32.500 0.183 0.000 0.737 69 K HN 0.081 nan 8.250 nan 0.000 0.444 70 M N 0.616 120.239 119.600 0.039 0.000 2.514 70 M HA 0.059 4.539 4.480 -0.001 0.000 0.258 70 M C -0.420 175.892 176.300 0.019 0.000 1.159 70 M CA -0.014 55.307 55.300 0.035 0.000 1.116 70 M CB 0.576 33.195 32.600 0.031 0.000 1.333 70 M HN -0.059 nan 8.290 nan 0.000 0.487 71 D N 1.063 121.471 120.400 0.013 0.000 2.382 71 D HA 0.156 4.796 4.640 -0.001 0.000 0.245 71 D C -0.508 175.804 176.300 0.019 0.000 1.120 71 D CA 0.204 54.217 54.000 0.022 0.000 0.890 71 D CB 1.617 42.435 40.800 0.030 0.000 1.201 71 D HN -0.131 nan 8.370 nan 0.000 0.433 72 V N 3.338 123.253 119.914 0.003 0.000 2.407 72 V HA 0.233 4.353 4.120 -0.001 0.000 0.278 72 V C -0.296 175.814 176.094 0.026 0.000 1.037 72 V CA -0.587 61.675 62.300 -0.063 0.000 0.900 72 V CB 0.056 31.853 31.823 -0.042 0.000 0.983 72 V HN 0.369 nan 8.190 nan 0.000 0.459 73 Y N 2.345 122.709 120.300 0.107 0.000 2.596 73 Y HA 0.835 5.384 4.550 -0.001 0.000 0.326 73 Y C 0.340 176.328 175.900 0.146 0.000 1.167 73 Y CA -1.602 56.565 58.100 0.111 0.000 1.246 73 Y CB 1.163 39.693 38.460 0.118 0.000 1.347 73 Y HN 0.481 nan 8.280 nan 0.000 0.515 74 S N 1.164 117.107 115.700 0.406 0.000 2.537 74 S HA 0.843 5.313 4.470 -0.001 0.000 0.301 74 S C -1.238 173.574 174.600 0.354 0.000 1.092 74 S CA -0.553 57.795 58.200 0.246 0.000 1.048 74 S CB 0.198 63.462 63.200 0.106 0.000 1.053 74 S HN 0.840 nan 8.310 nan 0.000 0.501 75 F N 0.553 120.598 119.950 0.159 0.000 2.686 75 F HA 0.838 5.364 4.527 -0.001 0.000 0.311 75 F C -0.716 175.132 175.800 0.081 0.000 1.128 75 F CA -0.817 57.254 58.000 0.118 0.000 0.946 75 F CB 1.006 40.101 39.000 0.157 0.000 1.336 75 F HN 0.617 nan 8.300 nan 0.000 0.457 76 S N -0.527 115.298 115.700 0.209 0.000 2.661 76 S HA 0.752 5.222 4.470 -0.001 0.000 0.285 76 S C -1.584 173.142 174.600 0.209 0.000 1.138 76 S CA -1.078 57.180 58.200 0.096 0.000 0.855 76 S CB 2.310 65.535 63.200 0.042 0.000 1.136 76 S HN 0.743 nan 8.310 nan 0.000 0.484 77 E N 0.513 120.800 120.200 0.146 0.000 2.187 77 E HA 0.594 4.943 4.350 -0.001 0.000 0.268 77 E C -0.962 175.685 176.600 0.080 0.000 0.896 77 E CA -0.611 55.872 56.400 0.139 0.000 0.766 77 E CB 1.758 31.547 29.700 0.147 0.000 1.142 77 E HN 0.772 nan 8.360 nan 0.000 0.408 78 E N 2.300 122.537 120.200 0.063 0.000 2.401 78 E HA 0.309 4.659 4.350 -0.001 0.000 0.280 78 E C -0.558 176.062 176.600 0.032 0.000 1.039 78 E CA -0.952 55.472 56.400 0.042 0.000 0.814 78 E CB 0.639 30.360 29.700 0.035 0.000 1.275 78 E HN 0.235 nan 8.360 nan 0.000 0.448 79 N N 0.408 119.122 118.700 0.024 0.000 2.693 79 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 79 N C 0.761 176.281 175.510 0.017 0.000 1.119 79 N CA 1.969 55.029 53.050 0.017 0.000 0.717 79 N CB -1.263 37.232 38.487 0.014 0.000 1.071 79 N HN 1.325 nan 8.380 nan 0.000 0.555 80 G N -0.904 107.909 108.800 0.022 0.000 2.179 80 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.257 80 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.257 80 G C -0.311 174.602 174.900 0.021 0.000 1.010 80 G CA 0.726 45.838 45.100 0.021 0.000 0.736 80 G HN 0.717 nan 8.290 nan 0.000 0.513 81 D N -1.065 119.351 120.400 0.028 0.000 2.531 81 D HA 0.601 5.240 4.640 -0.001 0.000 0.244 81 D C 0.110 176.437 176.300 0.045 0.000 1.090 81 D CA -0.985 53.029 54.000 0.024 0.000 0.989 81 D CB 0.885 41.693 40.800 0.012 0.000 1.433 81 D HN -0.061 nan 8.370 nan 0.000 0.492 82 I N 1.790 122.379 120.570 0.032 0.000 2.395 82 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 82 I C -0.202 175.951 176.117 0.060 0.000 1.023 82 I CA -0.479 60.855 61.300 0.057 0.000 1.350 82 I CB 1.000 38.972 38.000 -0.046 0.000 1.409 82 I HN 0.145 nan 8.210 nan 0.000 0.507 83 V N 6.434 126.421 119.914 0.123 0.000 2.378 83 V HA 0.255 4.374 4.120 -0.001 0.000 0.288 83 V C -0.044 176.127 176.094 0.128 0.000 1.016 83 V CA -0.619 61.734 62.300 0.089 0.000 0.840 83 V CB 1.613 33.481 31.823 0.076 0.000 0.994 83 V HN 0.797 nan 8.190 nan 0.000 0.431 84 c N 4.746 123.385 118.600 0.066 0.000 2.514 84 c HA 0.769 5.339 4.570 -0.001 0.000 0.392 84 c C 1.240 175.369 174.090 0.065 0.000 1.294 84 c CA 0.289 56.657 56.329 0.065 0.000 1.957 84 c CB -0.220 42.259 42.510 -0.052 0.000 2.541 84 c HN 1.103 nan 8.230 nan 0.000 0.569 85 G N 1.053 109.911 108.800 0.096 0.000 3.247 85 G HA2 0.848 4.808 3.960 -0.001 0.000 0.199 85 G HA3 0.848 4.808 3.960 -0.001 0.000 0.199 85 G C -0.198 174.741 174.900 0.065 0.000 1.172 85 G CA 0.241 45.380 45.100 0.065 0.000 0.844 85 G HN 1.610 nan 8.290 nan 0.000 0.619 89 D N 1.807 122.220 120.400 0.022 0.000 2.349 89 D HA 0.271 4.910 4.640 -0.001 0.000 0.232 89 D C -1.409 174.899 176.300 0.012 0.000 1.071 89 D CA -1.783 52.228 54.000 0.018 0.000 0.832 89 D CB 2.592 43.407 40.800 0.026 0.000 1.086 89 D HN -0.140 nan 8.370 nan 0.000 0.504 90 P HA -0.083 nan 4.420 nan 0.000 0.219 90 P C 1.683 178.975 177.300 -0.013 0.000 1.150 90 P CA 0.335 63.430 63.100 -0.008 0.000 0.814 90 P CB 0.210 31.903 31.700 -0.011 0.000 0.787 91 c N 0.283 118.877 118.600 -0.010 0.000 2.440 91 c HA 0.017 4.587 4.570 -0.001 0.000 0.278 91 c C 2.597 176.681 174.090 -0.011 0.000 1.295 91 c CA 0.932 57.250 56.329 -0.018 0.000 1.738 91 c CB -1.503 40.998 42.510 -0.016 0.000 1.987 91 c HN 0.144 nan 8.230 nan 0.000 0.492 92 K N 0.334 120.744 120.400 0.017 0.000 2.167 92 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 92 K C 2.220 178.836 176.600 0.027 0.000 1.052 92 K CA 0.924 57.246 56.287 0.059 0.000 0.956 92 K CB -0.186 32.378 32.500 0.107 0.000 0.735 92 K HN 0.490 nan 8.250 nan 0.000 0.451 93 K N 1.900 122.298 120.400 -0.003 0.000 2.097 93 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 93 K C 1.998 178.537 176.600 -0.102 0.000 1.049 93 K CA 1.701 57.958 56.287 -0.050 0.000 0.933 93 K CB 0.115 32.599 32.500 -0.026 0.000 0.717 93 K HN 0.251 nan 8.250 nan 0.000 0.442 94 E N 0.497 120.650 120.200 -0.078 0.000 2.150 94 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 94 E C 1.905 178.436 176.600 -0.115 0.000 0.985 94 E CA 0.987 57.331 56.400 -0.093 0.000 0.814 94 E CB -0.324 29.333 29.700 -0.072 0.000 0.752 94 E HN 0.347 nan 8.360 nan 0.000 0.466 95 I N 1.313 121.819 120.570 -0.106 0.000 2.179 95 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 95 I C 2.857 178.830 176.117 -0.241 0.000 1.088 95 I CA 1.123 62.372 61.300 -0.085 0.000 1.357 95 I CB -0.499 37.510 38.000 0.015 0.000 1.051 95 I HN 0.398 nan 8.210 nan 0.000 0.409 96 c N 1.248 119.499 118.600 -0.580 0.000 2.413 96 c HA -0.164 4.406 4.570 -0.001 0.000 0.276 96 c C 2.861 176.680 174.090 -0.452 0.000 1.248 96 c CA 1.225 56.944 56.329 -1.017 0.000 1.742 96 c CB -0.955 41.012 42.510 -0.904 0.000 2.017 96 c HN 0.450 nan 8.230 nan 0.000 0.481 97 E N -0.023 120.012 120.200 -0.275 0.000 2.077 97 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 97 E C 2.302 178.800 176.600 -0.170 0.000 0.989 97 E CA 1.597 57.887 56.400 -0.184 0.000 0.800 97 E CB -0.812 28.806 29.700 -0.136 0.000 0.746 97 E HN 0.772 nan 8.360 nan 0.000 0.452 98 c N 1.396 119.897 118.600 -0.164 0.000 2.413 98 c HA -0.146 4.424 4.570 -0.001 0.000 0.276 98 c C 2.286 176.280 174.090 -0.160 0.000 1.236 98 c CA 0.823 57.044 56.329 -0.181 0.000 1.735 98 c CB -0.823 41.568 42.510 -0.199 0.000 2.031 98 c HN 0.396 nan 8.230 nan 0.000 0.474 99 D N -0.096 120.204 120.400 -0.168 0.000 2.144 99 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 99 D C 2.305 178.561 176.300 -0.074 0.000 0.978 99 D CA 0.814 54.680 54.000 -0.223 0.000 0.833 99 D CB -0.528 40.249 40.800 -0.039 0.000 0.961 99 D HN 0.494 nan 8.370 nan 0.000 0.470 100 R N 0.826 121.254 120.500 -0.120 0.000 2.070 100 R HA -0.118 4.222 4.340 -0.001 0.000 0.233 100 R C 2.101 178.330 176.300 -0.117 0.000 1.137 100 R CA 1.589 57.623 56.100 -0.111 0.000 0.945 100 R CB -0.241 29.976 30.300 -0.139 0.000 0.845 100 R HN 0.096 nan 8.270 nan 0.000 0.430 101 A N 0.871 123.608 122.820 -0.138 0.000 1.892 101 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 101 A C 2.407 179.858 177.584 -0.222 0.000 1.188 101 A CA 2.025 53.970 52.037 -0.154 0.000 0.631 101 A CB -0.926 17.984 19.000 -0.150 0.000 0.822 101 A HN 0.598 nan 8.150 nan 0.000 0.447 102 A N -0.374 122.283 122.820 -0.273 0.000 1.898 102 A HA 0.191 4.510 4.320 -0.001 0.000 0.216 102 A C 2.525 179.668 177.584 -0.736 0.000 1.181 102 A CA 2.093 53.801 52.037 -0.549 0.000 0.620 102 A CB -1.051 17.637 19.000 -0.519 0.000 0.819 102 A HN 1.113 nan 8.150 nan 0.000 0.442 103 A N -0.004 122.653 122.820 -0.271 0.000 1.902 103 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 103 A C 2.128 179.638 177.584 -0.123 0.000 1.181 103 A CA 1.566 53.532 52.037 -0.118 0.000 0.623 103 A CB -0.608 18.399 19.000 0.012 0.000 0.818 103 A HN 0.508 nan 8.150 nan 0.000 0.443 104 I N -1.115 119.373 120.570 -0.137 0.000 2.179 104 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 104 I C 2.691 178.740 176.117 -0.113 0.000 1.088 104 I CA 1.214 62.455 61.300 -0.098 0.000 1.357 104 I CB -0.560 37.387 38.000 -0.089 0.000 1.051 104 I HN 0.529 nan 8.210 nan 0.000 0.409 105 c N 1.068 119.547 118.600 -0.201 0.000 2.398 105 c HA -0.245 4.325 4.570 -0.001 0.000 0.276 105 c C 2.825 176.867 174.090 -0.081 0.000 1.222 105 c CA 0.941 57.163 56.329 -0.179 0.000 1.746 105 c CB -1.105 41.234 42.510 -0.285 0.000 2.039 105 c HN 0.420 nan 8.230 nan 0.000 0.470 106 F N 1.064 120.934 119.950 -0.134 0.000 2.102 106 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 106 F C 2.581 178.329 175.800 -0.087 0.000 1.105 106 F CA 1.799 59.691 58.000 -0.181 0.000 1.239 106 F CB -1.338 37.391 39.000 -0.450 0.000 0.991 106 F HN 0.282 nan 8.300 nan 0.000 0.474 107 R N 0.583 121.146 120.500 0.105 0.000 2.080 107 R HA -0.191 4.149 4.340 -0.001 0.000 0.236 107 R C 1.703 178.023 176.300 0.033 0.000 1.137 107 R CA 2.209 58.335 56.100 0.043 0.000 0.943 107 R CB -0.521 29.786 30.300 0.011 0.000 0.846 107 R HN 0.132 nan 8.270 nan 0.000 0.431 108 D N 0.040 120.454 120.400 0.023 0.000 2.263 108 D HA -0.085 4.554 4.640 -0.001 0.000 0.208 108 D C 0.670 176.995 176.300 0.041 0.000 0.971 108 D CA 0.877 54.889 54.000 0.019 0.000 0.867 108 D CB -0.117 40.683 40.800 0.000 0.000 0.929 108 D HN 0.274 nan 8.370 nan 0.000 0.492 109 N N -0.074 118.671 118.700 0.075 0.000 2.214 109 N HA 0.122 4.861 4.740 -0.001 0.000 0.214 109 N C 1.416 177.005 175.510 0.131 0.000 1.132 109 N CA -0.059 53.052 53.050 0.101 0.000 0.856 109 N CB 0.814 39.374 38.487 0.123 0.000 1.020 109 N HN 0.198 nan 8.380 nan 0.000 0.509 110 L N 0.811 122.092 121.223 0.097 0.000 2.187 110 L HA -0.156 4.183 4.340 -0.001 0.000 0.213 110 L C 2.370 179.290 176.870 0.083 0.000 1.100 110 L CA 1.286 56.168 54.840 0.070 0.000 0.765 110 L CB -0.861 41.188 42.059 -0.017 0.000 0.904 110 L HN 0.218 nan 8.230 nan 0.000 0.437 111 T N -1.926 112.669 114.554 0.068 0.000 2.778 111 T HA -0.170 4.180 4.350 -0.001 0.000 0.269 111 T C 1.515 176.272 174.700 0.095 0.000 1.050 111 T CA 0.975 63.114 62.100 0.065 0.000 1.137 111 T CB -0.191 68.706 68.868 0.049 0.000 0.860 111 T HN 0.106 nan 8.240 nan 0.000 0.468 112 L N -1.167 120.131 121.223 0.125 0.000 2.616 112 L HA 0.397 4.736 4.340 -0.001 0.000 0.229 112 L C 0.602 177.589 176.870 0.195 0.000 1.110 112 L CA -0.661 54.263 54.840 0.140 0.000 0.884 112 L CB -1.790 40.343 42.059 0.123 0.000 1.115 112 L HN 0.326 nan 8.230 nan 0.000 0.481 113 Y N 2.823 123.183 120.300 0.099 0.000 2.717 113 Y HA 0.073 4.622 4.550 -0.001 0.000 0.330 113 Y C 0.615 176.651 175.900 0.227 0.000 1.217 113 Y CA 0.595 58.775 58.100 0.134 0.000 1.506 113 Y CB 0.263 38.715 38.460 -0.013 0.000 1.268 113 Y HN 0.113 nan 8.280 nan 0.000 0.561 114 N N 5.256 123.902 118.700 -0.090 0.000 2.653 114 N HA 0.064 4.804 4.740 -0.001 0.000 0.261 114 N C -0.222 175.291 175.510 0.006 0.000 1.216 114 N CA -0.361 52.717 53.050 0.047 0.000 0.784 114 N CB 0.453 38.987 38.487 0.077 0.000 1.327 114 N HN 0.843 nan 8.380 nan 0.000 0.539 115 D N 1.638 122.100 120.400 0.103 0.000 2.183 115 D HA -0.142 4.498 4.640 -0.001 0.000 0.203 115 D C 1.094 177.464 176.300 0.117 0.000 0.969 115 D CA 0.707 54.848 54.000 0.236 0.000 0.842 115 D CB 0.475 41.562 40.800 0.478 0.000 0.957 115 D HN 0.215 nan 8.370 nan 0.000 0.484 116 K N 1.066 121.503 120.400 0.063 0.000 2.063 116 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 116 K C 2.148 178.704 176.600 -0.073 0.000 1.048 116 K CA 1.314 57.607 56.287 0.010 0.000 0.928 116 K CB -0.160 32.343 32.500 0.006 0.000 0.713 116 K HN 0.166 nan 8.250 nan 0.000 0.442 117 K N -1.620 118.644 120.400 -0.226 0.000 2.128 117 K HA -0.031 4.289 4.320 -0.001 0.000 0.202 117 K C 1.170 177.439 176.600 -0.552 0.000 1.050 117 K CA 0.890 56.906 56.287 -0.452 0.000 0.966 117 K CB 0.123 32.151 32.500 -0.787 0.000 0.759 117 K HN 0.083 nan 8.250 nan 0.000 0.454 118 Y N -0.917 119.173 120.300 -0.350 0.000 2.458 118 Y HA 0.102 4.652 4.550 -0.001 0.000 0.254 118 Y C 0.440 176.042 175.900 -0.495 0.000 1.120 118 Y CA -0.833 56.855 58.100 -0.686 0.000 1.282 118 Y CB 0.062 37.661 38.460 -1.436 0.000 1.109 118 Y HN 0.129 nan 8.280 nan 0.000 0.526 119 W N 1.988 123.156 121.300 -0.219 0.000 2.223 119 W HA 0.291 4.951 4.660 -0.001 0.000 0.334 119 W C 0.815 177.336 176.519 0.004 0.000 1.334 119 W CA 0.935 58.236 57.345 -0.072 0.000 1.246 119 W CB 0.536 29.971 29.460 -0.042 0.000 1.184 119 W HN 0.172 nan 8.180 nan 0.000 0.563 120 A N 5.323 127.825 122.820 -0.531 0.000 2.704 120 A HA -0.339 3.981 4.320 -0.001 0.000 0.299 120 A C 0.833 178.422 177.584 0.008 0.000 1.507 120 A CA 0.982 52.894 52.037 -0.209 0.000 0.776 120 A CB -2.331 16.680 19.000 0.018 0.000 1.027 120 A HN 0.720 nan 8.150 nan 0.000 0.475 121 F N 0.027 119.876 119.950 -0.169 0.000 2.141 121 F HA 0.173 4.700 4.527 -0.001 0.000 0.300 121 F C 1.748 177.504 175.800 -0.074 0.000 1.079 121 F CA 2.443 60.385 58.000 -0.096 0.000 1.264 121 F CB -0.431 38.521 39.000 -0.080 0.000 1.011 121 F HN 1.859 nan 8.300 nan 0.000 0.487 122 G N -1.454 107.316 108.800 -0.048 0.000 2.879 122 G HA2 0.117 4.077 3.960 -0.001 0.000 0.686 122 G HA3 0.117 4.077 3.960 -0.001 0.000 0.686 122 G C 0.612 175.439 174.900 -0.123 0.000 1.115 122 G CA -0.295 44.739 45.100 -0.110 0.000 0.770 122 G HN 0.781 nan 8.290 nan 0.000 0.601 123 A N 2.244 125.017 122.820 -0.079 0.000 2.019 123 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 123 A C 2.303 179.842 177.584 -0.076 0.000 1.164 123 A CA 2.422 54.420 52.037 -0.065 0.000 0.644 123 A CB -0.336 18.637 19.000 -0.044 0.000 0.805 123 A HN 1.786 nan 8.150 nan 0.000 0.449 124 K N -0.646 119.697 120.400 -0.094 0.000 2.211 124 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 124 K C 1.203 177.735 176.600 -0.113 0.000 1.050 124 K CA 1.504 57.738 56.287 -0.088 0.000 0.945 124 K CB -0.279 32.169 32.500 -0.087 0.000 0.732 124 K HN 0.267 nan 8.250 nan 0.000 0.451 125 N N 0.175 118.757 118.700 -0.196 0.000 2.512 125 N HA -0.031 4.709 4.740 -0.001 0.000 0.183 125 N C -0.474 175.003 175.510 -0.055 0.000 1.073 125 N CA 0.638 53.544 53.050 -0.240 0.000 0.911 125 N CB 0.037 38.098 38.487 -0.709 0.000 0.964 125 N HN 0.236 nan 8.380 nan 0.000 0.447 126 c N 2.173 120.755 118.600 -0.030 0.000 3.075 126 c HA 0.351 4.921 4.570 -0.001 0.000 0.262 126 c C -2.396 171.688 174.090 -0.010 0.000 1.371 126 c CA -1.699 54.639 56.329 0.015 0.000 1.594 126 c CB 0.163 42.672 42.510 -0.002 0.000 1.849 126 c HN 0.103 nan 8.230 nan 0.000 0.475 127 P HA 0.020 nan 4.420 nan 0.000 0.267 127 P C 1.137 178.441 177.300 0.008 0.000 1.205 127 P CA 0.424 63.522 63.100 -0.003 0.000 0.765 127 P CB 0.659 32.358 31.700 -0.001 0.000 0.828 128 Q N 2.656 122.461 119.800 0.007 0.000 2.234 128 Q HA -0.239 4.100 4.340 -0.001 0.000 0.206 128 Q C 1.040 177.057 176.000 0.027 0.000 0.980 128 Q CA 1.810 57.625 55.803 0.019 0.000 0.869 128 Q CB -0.670 28.079 28.738 0.018 0.000 0.912 128 Q HN 0.408 nan 8.270 nan 0.000 0.436 129 E N 1.290 121.502 120.200 0.020 0.000 2.418 129 E HA -0.065 4.284 4.350 -0.001 0.000 0.197 129 E C 0.688 177.302 176.600 0.023 0.000 1.026 129 E CA 0.566 56.978 56.400 0.020 0.000 0.862 129 E CB 0.190 29.898 29.700 0.013 0.000 0.799 129 E HN 0.554 nan 8.360 nan 0.000 0.518 130 E N -0.403 119.812 120.200 0.026 0.000 2.444 130 E HA 0.120 4.469 4.350 -0.001 0.000 0.191 130 E C -0.412 176.212 176.600 0.039 0.000 1.041 130 E CA -0.130 56.285 56.400 0.025 0.000 0.883 130 E CB 0.611 30.326 29.700 0.025 0.000 1.024 130 E HN -0.048 nan 8.360 nan 0.000 0.470 131 S N 2.159 117.896 115.700 0.061 0.000 2.466 131 S HA -0.006 4.464 4.470 -0.001 0.000 0.286 131 S C 0.141 174.791 174.600 0.084 0.000 1.221 131 S CA 0.035 58.302 58.200 0.110 0.000 1.091 131 S CB 0.304 63.582 63.200 0.131 0.000 0.956 131 S HN 0.267 nan 8.310 nan 0.000 0.501 132 E N 4.726 124.938 120.200 0.020 0.000 2.415 132 E HA 0.064 4.414 4.350 -0.001 0.000 0.263 132 E C -1.954 174.728 176.600 0.137 0.000 0.995 132 E CA -1.397 54.975 56.400 -0.046 0.000 0.915 132 E CB 0.448 29.927 29.700 -0.368 0.000 0.951 132 E HN 0.295 nan 8.360 nan 0.000 0.449 133 P HA 0.094 nan 4.420 nan 0.000 0.282 133 P C -0.279 177.162 177.300 0.236 0.000 1.249 133 P CA -0.567 62.634 63.100 0.169 0.000 0.806 133 P CB 0.816 32.568 31.700 0.087 0.000 0.984 134 c N 0.000 118.673 118.600 0.121 0.000 2.653 134 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 134 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 134 c CB 0.000 42.395 42.510 -0.192 0.000 2.134 134 c HN 0.000 nan 8.230 nan 0.000 0.568