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 2im8_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSQTLLEXTE QXIEVAEKGA DRYQEGKNSN HSYDFFETIK PAVEENDELA DATA SEQUENCE ARWAEGALEL IKVRRPKYVH KEQIEAVKDN FLELVLQSYV HHIHKKRFKD DATA SEQUENCE ITESVLYTLH AVKDEIARED SR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.857 176.870 -0.022 0.000 1.165 2 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 2 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 3 S N -0.476 115.210 115.700 -0.024 0.000 2.419 3 S HA -0.212 4.258 4.470 0.000 0.000 0.235 3 S C 1.245 175.839 174.600 -0.009 0.000 1.019 3 S CA 1.346 59.531 58.200 -0.026 0.000 0.982 3 S CB -0.135 63.050 63.200 -0.025 0.000 0.789 3 S HN 0.744 nan 8.310 nan 0.000 0.490 4 Q N 1.513 121.311 119.800 -0.004 0.000 2.135 4 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 4 Q C 2.401 178.409 176.000 0.013 0.000 0.981 4 Q CA 2.272 58.078 55.803 0.006 0.000 0.856 4 Q CB -1.458 27.282 28.738 0.004 0.000 0.902 4 Q HN 0.703 nan 8.270 nan 0.000 0.425 5 T N 0.653 115.212 114.554 0.009 0.000 2.777 5 T HA -0.053 4.297 4.350 0.000 0.000 0.266 5 T C 1.748 176.469 174.700 0.036 0.000 1.040 5 T CA 0.686 62.797 62.100 0.018 0.000 1.141 5 T CB -0.284 68.589 68.868 0.008 0.000 0.868 5 T HN 0.161 nan 8.240 nan 0.000 0.444 6 L N 0.416 121.651 121.223 0.019 0.000 2.017 6 L HA -0.087 4.253 4.340 0.000 0.000 0.208 6 L C 2.446 179.383 176.870 0.112 0.000 1.073 6 L CA 1.175 56.037 54.840 0.036 0.000 0.745 6 L CB -0.378 41.648 42.059 -0.055 0.000 0.894 6 L HN 0.237 nan 8.230 nan 0.000 0.432 7 L N 0.150 121.413 121.223 0.067 0.000 2.012 7 L HA -0.167 4.173 4.340 0.000 0.000 0.210 7 L C 1.456 178.368 176.870 0.070 0.000 1.073 7 L CA 1.444 56.328 54.840 0.073 0.000 0.748 7 L CB -0.405 41.679 42.059 0.041 0.000 0.891 7 L HN 0.229 nan 8.230 nan 0.000 0.431 11 E N 1.660 121.843 120.200 -0.029 0.000 2.150 11 E HA 0.010 4.360 4.350 0.000 0.000 0.193 11 E C 1.198 177.774 176.600 -0.040 0.000 0.985 11 E CA 0.723 57.110 56.400 -0.022 0.000 0.814 11 E CB 0.064 29.771 29.700 0.012 0.000 0.752 11 E HN 0.575 nan 8.360 nan 0.000 0.466 15 E N 1.881 122.077 120.200 -0.006 0.000 2.072 15 E HA -0.143 4.207 4.350 0.000 0.000 0.191 15 E C 2.010 178.628 176.600 0.030 0.000 0.985 15 E CA 1.802 58.211 56.400 0.016 0.000 0.801 15 E CB 0.306 30.015 29.700 0.016 0.000 0.750 15 E HN 0.277 nan 8.360 nan 0.000 0.452 16 V N 1.299 121.248 119.914 0.058 0.000 2.332 16 V HA -0.312 3.808 4.120 0.000 0.000 0.248 16 V C 2.439 178.558 176.094 0.041 0.000 1.055 16 V CA 1.959 64.304 62.300 0.076 0.000 1.038 16 V CB -0.787 31.158 31.823 0.204 0.000 0.651 16 V HN 0.456 nan 8.190 nan 0.000 0.450 17 A N -0.519 122.353 122.820 0.086 0.000 1.898 17 A HA -0.217 4.103 4.320 0.000 0.000 0.216 17 A C 2.179 179.776 177.584 0.021 0.000 1.181 17 A CA 1.782 53.838 52.037 0.031 0.000 0.620 17 A CB -0.419 18.602 19.000 0.035 0.000 0.819 17 A HN 0.635 nan 8.150 nan 0.000 0.442 18 E N -0.201 120.014 120.200 0.026 0.000 2.107 18 E HA -0.144 4.206 4.350 0.000 0.000 0.191 18 E C 2.007 178.630 176.600 0.038 0.000 0.982 18 E CA 1.120 57.544 56.400 0.040 0.000 0.809 18 E CB -0.138 29.585 29.700 0.038 0.000 0.756 18 E HN 0.557 nan 8.360 nan 0.000 0.459 19 K N 0.309 120.720 120.400 0.018 0.000 2.097 19 K HA -0.062 4.258 4.320 0.000 0.000 0.205 19 K C 2.236 178.822 176.600 -0.024 0.000 1.050 19 K CA 0.958 57.243 56.287 -0.003 0.000 0.938 19 K CB -0.162 32.331 32.500 -0.011 0.000 0.718 19 K HN 0.125 nan 8.250 nan 0.000 0.442 20 G N 1.300 110.087 108.800 -0.021 0.000 2.418 20 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 20 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 20 G C 1.618 176.586 174.900 0.114 0.000 1.158 20 G CA 0.964 46.046 45.100 -0.029 0.000 0.771 20 G HN 0.341 nan 8.290 nan 0.000 0.545 21 A N 0.979 123.927 122.820 0.213 0.000 1.902 21 A HA -0.070 4.250 4.320 0.000 0.000 0.217 21 A C 2.113 179.770 177.584 0.120 0.000 1.181 21 A CA 2.171 54.403 52.037 0.325 0.000 0.623 21 A CB -0.441 18.735 19.000 0.292 0.000 0.818 21 A HN 0.275 nan 8.150 nan 0.000 0.443 22 D N -1.043 119.392 120.400 0.059 0.000 2.144 22 D HA -0.114 4.526 4.640 0.000 0.000 0.200 22 D C 2.098 178.378 176.300 -0.033 0.000 0.978 22 D CA 1.083 55.090 54.000 0.011 0.000 0.833 22 D CB -0.273 40.530 40.800 0.005 0.000 0.961 22 D HN 0.496 nan 8.370 nan 0.000 0.470 23 R N -0.696 119.770 120.500 -0.058 0.000 2.081 23 R HA -0.187 4.153 4.340 0.000 0.000 0.235 23 R C 2.266 178.499 176.300 -0.112 0.000 1.131 23 R CA 0.946 56.987 56.100 -0.099 0.000 0.960 23 R CB -0.376 29.780 30.300 -0.240 0.000 0.856 23 R HN 0.229 nan 8.270 nan 0.000 0.436 24 Y N 1.418 121.535 120.300 -0.305 0.000 2.097 24 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 24 Y C 2.501 178.173 175.900 -0.380 0.000 1.152 24 Y CA 2.357 60.178 58.100 -0.463 0.000 1.136 24 Y CB -0.450 37.328 38.460 -1.137 0.000 0.975 24 Y HN 0.189 nan 8.280 nan 0.000 0.498 25 Q N -0.147 119.481 119.800 -0.287 0.000 2.084 25 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 25 Q C 2.158 177.990 176.000 -0.280 0.000 0.978 25 Q CA 1.968 57.602 55.803 -0.282 0.000 0.844 25 Q CB -0.258 28.431 28.738 -0.081 0.000 0.898 25 Q HN 0.502 nan 8.270 nan 0.000 0.426 26 E N -0.169 119.916 120.200 -0.193 0.000 2.110 26 E HA -0.100 4.250 4.350 0.000 0.000 0.193 26 E C 1.765 178.240 176.600 -0.208 0.000 0.988 26 E CA 1.643 57.953 56.400 -0.150 0.000 0.804 26 E CB -0.703 28.951 29.700 -0.076 0.000 0.745 26 E HN 0.506 nan 8.360 nan 0.000 0.458 27 G N 0.489 109.118 108.800 -0.284 0.000 2.422 27 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 27 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 27 G C 1.591 175.981 174.900 -0.850 0.000 1.140 27 G CA 0.583 45.428 45.100 -0.424 0.000 0.775 27 G HN 0.097 nan 8.290 nan 0.000 0.545 28 K N 0.756 120.662 120.400 -0.824 0.000 2.062 28 K HA 0.012 4.332 4.320 0.000 0.000 0.205 28 K C 2.204 178.588 176.600 -0.359 0.000 1.051 28 K CA 0.866 56.754 56.287 -0.664 0.000 0.941 28 K CB -0.572 31.564 32.500 -0.607 0.000 0.719 28 K HN 0.422 nan 8.250 nan 0.000 0.440 29 N N 0.054 118.584 118.700 -0.282 0.000 2.080 29 N HA -0.101 4.639 4.740 0.000 0.000 0.189 29 N C 0.398 175.828 175.510 -0.134 0.000 1.036 29 N CA 0.735 53.685 53.050 -0.168 0.000 0.846 29 N CB 0.085 38.493 38.487 -0.132 0.000 1.015 29 N HN -0.099 nan 8.380 nan 0.000 0.423 30 S N 0.467 116.085 115.700 -0.137 0.000 2.383 30 S HA 0.193 4.663 4.470 0.000 0.000 0.196 30 S C -1.093 173.462 174.600 -0.076 0.000 1.364 30 S CA -0.736 57.412 58.200 -0.087 0.000 1.212 30 S CB -0.122 63.042 63.200 -0.060 0.000 1.171 30 S HN 0.244 nan 8.310 nan 0.000 0.456 31 N N 2.903 121.557 118.700 -0.076 0.000 2.294 31 N HA -0.051 4.689 4.740 0.000 0.000 0.248 31 N C -0.497 175.045 175.510 0.052 0.000 1.242 31 N CA 0.672 53.722 53.050 -0.001 0.000 0.848 31 N CB 0.293 38.815 38.487 0.058 0.000 1.084 31 N HN 0.708 nan 8.380 nan 0.000 0.457 32 H N 1.776 120.825 119.070 -0.035 0.000 2.759 32 H HA 0.263 4.819 4.556 -0.000 0.000 0.354 32 H C -1.235 173.985 175.328 -0.180 0.000 1.074 32 H CA -0.759 55.191 56.048 -0.165 0.000 1.226 32 H CB 1.058 30.621 29.762 -0.332 0.000 1.648 32 H HN 0.491 nan 8.280 nan 0.000 0.529 33 S N 5.366 120.609 115.700 -0.761 0.000 2.416 33 S HA 0.121 4.591 4.470 0.000 0.000 0.302 33 S C -0.482 173.781 174.600 -0.561 0.000 1.120 33 S CA -0.365 57.553 58.200 -0.470 0.000 1.067 33 S CB -0.729 62.303 63.200 -0.279 0.000 1.057 33 S HN 0.317 nan 8.310 nan 0.000 0.518 34 Y N 1.888 122.138 120.300 -0.083 0.000 2.346 34 Y HA 0.102 4.652 4.550 0.000 0.000 0.330 34 Y C 0.957 176.864 175.900 0.012 0.000 1.178 34 Y CA -0.691 57.459 58.100 0.083 0.000 1.331 34 Y CB 0.422 39.016 38.460 0.223 0.000 1.253 34 Y HN 0.506 nan 8.280 nan 0.000 0.529 35 D N 1.863 122.374 120.400 0.184 0.000 2.383 35 D HA -0.024 4.616 4.640 0.000 0.000 0.252 35 D C 0.556 176.883 176.300 0.045 0.000 1.166 35 D CA 0.183 54.249 54.000 0.110 0.000 0.879 35 D CB 0.416 41.279 40.800 0.104 0.000 1.164 35 D HN 0.456 nan 8.370 nan 0.000 0.462 36 F N 3.379 123.277 119.950 -0.087 0.000 2.060 36 F HA -0.071 4.455 4.527 -0.000 0.000 0.295 36 F C 1.362 176.972 175.800 -0.318 0.000 1.120 36 F CA 1.364 59.207 58.000 -0.262 0.000 1.205 36 F CB -0.160 38.583 39.000 -0.428 0.000 0.986 36 F HN 0.479 nan 8.300 nan 0.000 0.470 37 F N 0.368 120.353 119.950 0.058 0.000 2.325 37 F HA -0.058 4.469 4.527 0.000 0.000 0.299 37 F C 2.265 178.006 175.800 -0.098 0.000 1.090 37 F CA 0.898 58.877 58.000 -0.034 0.000 1.392 37 F CB -0.477 38.576 39.000 0.088 0.000 1.053 37 F HN -0.008 nan 8.300 nan 0.000 0.521 38 E N -0.960 119.289 120.200 0.081 0.000 2.400 38 E HA 0.054 4.404 4.350 0.000 0.000 0.195 38 E C 1.587 178.154 176.600 -0.055 0.000 1.012 38 E CA 0.889 57.308 56.400 0.031 0.000 0.875 38 E CB -0.010 29.729 29.700 0.065 0.000 0.859 38 E HN 0.312 nan 8.360 nan 0.000 0.498 39 T N 0.007 114.471 114.554 -0.150 0.000 3.280 39 T HA 0.239 4.589 4.350 0.000 0.000 0.256 39 T C 2.049 176.422 174.700 -0.546 0.000 0.995 39 T CA -0.223 61.728 62.100 -0.248 0.000 1.144 39 T CB 0.027 68.822 68.868 -0.122 0.000 1.140 39 T HN -0.078 nan 8.240 nan 0.000 0.423 40 I N 1.757 121.910 120.570 -0.695 0.000 2.076 40 I HA -0.182 3.988 4.170 0.000 0.000 0.237 40 I C 2.626 178.300 176.117 -0.738 0.000 1.059 40 I CA 1.575 62.333 61.300 -0.902 0.000 1.317 40 I CB -0.331 37.235 38.000 -0.723 0.000 1.037 40 I HN 0.177 nan 8.210 nan 0.000 0.398 41 K N 1.200 121.057 120.400 -0.906 0.000 2.044 41 K HA -0.177 4.143 4.320 0.000 0.000 0.210 41 K C -0.581 175.817 176.600 -0.338 0.000 1.049 41 K CA 1.957 57.843 56.287 -0.668 0.000 0.927 41 K CB -0.926 31.138 32.500 -0.726 0.000 0.713 41 K HN 0.231 nan 8.250 nan 0.000 0.443 42 P HA -0.106 nan 4.420 nan 0.000 0.221 42 P C 0.867 178.080 177.300 -0.146 0.000 1.150 42 P CA 1.591 64.598 63.100 -0.155 0.000 0.800 42 P CB 0.063 31.694 31.700 -0.115 0.000 0.787 43 A N 0.111 122.797 122.820 -0.224 0.000 1.897 43 A HA -0.063 4.257 4.320 0.000 0.000 0.215 43 A C 2.445 179.968 177.584 -0.101 0.000 1.181 43 A CA 1.468 53.415 52.037 -0.150 0.000 0.620 43 A CB -1.525 17.346 19.000 -0.215 0.000 0.821 43 A HN 0.048 nan 8.150 nan 0.000 0.443 44 V N 0.267 120.092 119.914 -0.148 0.000 2.358 44 V HA -0.254 3.866 4.120 0.000 0.000 0.246 44 V C 2.393 178.461 176.094 -0.043 0.000 1.047 44 V CA 2.239 64.483 62.300 -0.094 0.000 1.035 44 V CB -0.893 30.865 31.823 -0.108 0.000 0.658 44 V HN 0.641 nan 8.190 nan 0.000 0.452 45 E N 0.106 120.273 120.200 -0.055 0.000 2.058 45 E HA -0.267 4.083 4.350 0.000 0.000 0.194 45 E C 2.226 178.832 176.600 0.011 0.000 0.997 45 E CA 1.637 58.028 56.400 -0.015 0.000 0.801 45 E CB -0.200 29.486 29.700 -0.023 0.000 0.746 45 E HN 0.676 nan 8.360 nan 0.000 0.450 46 E N 0.624 120.826 120.200 0.003 0.000 2.077 46 E HA -0.147 4.203 4.350 0.000 0.000 0.193 46 E C 1.921 178.562 176.600 0.069 0.000 0.989 46 E CA 0.796 57.213 56.400 0.028 0.000 0.800 46 E CB -0.008 29.702 29.700 0.017 0.000 0.746 46 E HN 0.183 nan 8.360 nan 0.000 0.452 47 N N 0.986 119.738 118.700 0.087 0.000 2.396 47 N HA -0.138 4.602 4.740 0.000 0.000 0.180 47 N C 1.413 177.068 175.510 0.241 0.000 1.028 47 N CA 0.697 53.873 53.050 0.210 0.000 0.893 47 N CB -0.069 38.518 38.487 0.167 0.000 0.967 47 N HN 0.261 nan 8.380 nan 0.000 0.440 48 D N 1.386 121.866 120.400 0.134 0.000 2.117 48 D HA -0.139 4.501 4.640 0.000 0.000 0.198 48 D C 1.196 177.558 176.300 0.103 0.000 0.982 48 D CA 0.924 54.996 54.000 0.121 0.000 0.828 48 D CB 0.361 41.204 40.800 0.071 0.000 0.967 48 D HN 0.317 nan 8.370 nan 0.000 0.464 49 E N 0.048 120.297 120.200 0.081 0.000 2.077 49 E HA -0.173 4.177 4.350 0.000 0.000 0.193 49 E C 2.192 178.836 176.600 0.073 0.000 0.989 49 E CA 0.436 56.876 56.400 0.066 0.000 0.800 49 E CB -0.102 29.628 29.700 0.050 0.000 0.746 49 E HN 0.190 nan 8.360 nan 0.000 0.452 50 L N 1.269 122.540 121.223 0.080 0.000 1.989 50 L HA -0.154 4.186 4.340 0.000 0.000 0.211 50 L C 2.241 179.142 176.870 0.052 0.000 1.071 50 L CA 2.228 57.105 54.840 0.062 0.000 0.749 50 L CB -0.834 41.258 42.059 0.055 0.000 0.890 50 L HN 0.045 nan 8.230 nan 0.000 0.431 51 A N -0.514 122.326 122.820 0.033 0.000 1.908 51 A HA -0.112 4.208 4.320 0.000 0.000 0.218 51 A C 2.447 180.117 177.584 0.143 0.000 1.181 51 A CA 2.028 54.065 52.037 0.001 0.000 0.627 51 A CB -1.205 17.818 19.000 0.039 0.000 0.818 51 A HN 0.627 nan 8.150 nan 0.000 0.445 52 A N -0.112 122.776 122.820 0.113 0.000 1.873 52 A HA -0.145 4.175 4.320 0.000 0.000 0.215 52 A C 2.235 179.869 177.584 0.083 0.000 1.186 52 A CA 1.506 53.600 52.037 0.094 0.000 0.616 52 A CB -0.446 18.595 19.000 0.068 0.000 0.823 52 A HN 0.557 nan 8.150 nan 0.000 0.442 53 R N -2.205 118.346 120.500 0.084 0.000 2.092 53 R HA -0.171 4.169 4.340 0.000 0.000 0.231 53 R C 1.999 178.342 176.300 0.071 0.000 1.119 53 R CA 1.472 57.608 56.100 0.060 0.000 0.970 53 R CB -0.378 29.958 30.300 0.059 0.000 0.864 53 R HN 0.789 nan 8.270 nan 0.000 0.440 54 W N 1.535 122.794 121.300 -0.069 0.000 2.378 54 W HA -0.136 4.524 4.660 0.000 0.000 0.313 54 W C 2.285 178.756 176.519 -0.080 0.000 1.197 54 W CA 1.736 59.026 57.345 -0.091 0.000 1.304 54 W CB -0.419 28.953 29.460 -0.146 0.000 1.148 54 W HN 0.071 nan 8.180 nan 0.000 0.494 55 A N 0.761 123.595 122.820 0.023 0.000 1.883 55 A HA -0.315 4.005 4.320 0.000 0.000 0.217 55 A C 2.071 179.504 177.584 -0.253 0.000 1.186 55 A CA 2.251 54.169 52.037 -0.197 0.000 0.624 55 A CB -1.364 17.672 19.000 0.060 0.000 0.822 55 A HN 0.551 nan 8.150 nan 0.000 0.444 56 E N 0.278 120.398 120.200 -0.133 0.000 2.110 56 E HA -0.145 4.205 4.350 0.000 0.000 0.193 56 E C 2.023 178.520 176.600 -0.172 0.000 0.988 56 E CA 1.705 58.035 56.400 -0.117 0.000 0.804 56 E CB -0.739 28.925 29.700 -0.059 0.000 0.745 56 E HN 0.430 nan 8.360 nan 0.000 0.458 57 G N 0.919 109.587 108.800 -0.221 0.000 2.394 57 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 57 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 57 G C 1.794 176.494 174.900 -0.334 0.000 1.165 57 G CA 1.311 46.270 45.100 -0.235 0.000 0.784 57 G HN 0.465 nan 8.290 nan 0.000 0.535 58 A N 0.753 123.231 122.820 -0.570 0.000 1.877 58 A HA 0.068 4.388 4.320 0.000 0.000 0.216 58 A C 2.430 179.798 177.584 -0.361 0.000 1.186 58 A CA 1.289 52.953 52.037 -0.621 0.000 0.620 58 A CB -0.476 17.843 19.000 -1.136 0.000 0.822 58 A HN 0.341 nan 8.150 nan 0.000 0.443 59 L N -0.747 120.297 121.223 -0.298 0.000 2.083 59 L HA -0.219 4.121 4.340 0.000 0.000 0.209 59 L C 2.631 179.420 176.870 -0.134 0.000 1.083 59 L CA 1.644 56.379 54.840 -0.175 0.000 0.752 59 L CB -0.631 41.350 42.059 -0.130 0.000 0.899 59 L HN 0.492 nan 8.230 nan 0.000 0.433 60 E N 0.040 120.157 120.200 -0.139 0.000 2.051 60 E HA -0.278 4.072 4.350 0.000 0.000 0.192 60 E C 2.138 178.677 176.600 -0.102 0.000 0.991 60 E CA 1.259 57.597 56.400 -0.103 0.000 0.799 60 E CB -0.223 29.418 29.700 -0.098 0.000 0.748 60 E HN 0.273 nan 8.360 nan 0.000 0.449 61 L N 1.614 122.757 121.223 -0.132 0.000 2.043 61 L HA -0.186 4.154 4.340 0.000 0.000 0.212 61 L C 2.242 179.053 176.870 -0.099 0.000 1.075 61 L CA 1.632 56.401 54.840 -0.119 0.000 0.752 61 L CB -0.356 41.612 42.059 -0.151 0.000 0.891 61 L HN 0.241 nan 8.230 nan 0.000 0.432 62 I N -4.386 116.122 120.570 -0.104 0.000 3.059 62 I HA -0.080 4.090 4.170 0.000 0.000 0.270 62 I C 2.191 178.280 176.117 -0.046 0.000 1.238 62 I CA 0.820 62.075 61.300 -0.075 0.000 1.478 62 I CB -0.422 37.535 38.000 -0.071 0.000 1.097 62 I HN 0.140 nan 8.210 nan 0.000 0.455 63 K N 1.114 121.484 120.400 -0.050 0.000 2.098 63 K HA -0.025 4.295 4.320 0.000 0.000 0.203 63 K C 2.259 178.839 176.600 -0.034 0.000 1.051 63 K CA 1.256 57.522 56.287 -0.035 0.000 0.957 63 K CB -0.064 32.414 32.500 -0.037 0.000 0.738 63 K HN 0.270 nan 8.250 nan 0.000 0.447 64 V N 1.352 121.241 119.914 -0.041 0.000 2.252 64 V HA -0.195 3.925 4.120 0.000 0.000 0.249 64 V C 0.310 176.384 176.094 -0.033 0.000 1.056 64 V CA 1.607 63.885 62.300 -0.037 0.000 1.022 64 V CB -0.028 31.770 31.823 -0.042 0.000 0.641 64 V HN 0.218 nan 8.190 nan 0.000 0.445 65 R N -0.027 120.450 120.500 -0.039 0.000 2.532 65 R HA 0.469 4.809 4.340 0.000 0.000 0.297 65 R C -0.661 175.615 176.300 -0.039 0.000 0.984 65 R CA -0.708 55.370 56.100 -0.037 0.000 0.884 65 R CB 1.453 31.727 30.300 -0.042 0.000 1.182 65 R HN 0.318 nan 8.270 nan 0.000 0.442 66 R N 3.833 124.317 120.500 -0.027 0.000 2.457 66 R HA 0.073 4.413 4.340 0.000 0.000 0.335 66 R C -1.805 174.470 176.300 -0.042 0.000 1.003 66 R CA -1.015 55.076 56.100 -0.014 0.000 1.003 66 R CB -0.095 30.210 30.300 0.009 0.000 0.950 66 R HN 0.358 nan 8.270 nan 0.000 0.428 67 P HA 0.007 nan 4.420 nan 0.000 0.272 67 P C -0.004 177.195 177.300 -0.170 0.000 1.230 67 P CA -0.228 62.795 63.100 -0.130 0.000 0.788 67 P CB 1.031 32.642 31.700 -0.148 0.000 0.949 68 K N 1.292 121.534 120.400 -0.263 0.000 2.044 68 K HA -0.064 4.256 4.320 0.000 0.000 0.204 68 K C 0.936 177.315 176.600 -0.368 0.000 1.049 68 K CA 1.654 57.697 56.287 -0.407 0.000 0.945 68 K CB -0.404 31.655 32.500 -0.734 0.000 0.724 68 K HN 0.410 nan 8.250 nan 0.000 0.440 69 Y N -0.869 119.363 120.300 -0.114 0.000 2.612 69 Y HA 0.371 4.921 4.550 -0.000 0.000 0.250 69 Y C -0.427 175.346 175.900 -0.211 0.000 1.175 69 Y CA -0.910 57.125 58.100 -0.107 0.000 1.205 69 Y CB 0.782 39.237 38.460 -0.008 0.000 1.201 69 Y HN -0.173 nan 8.280 nan 0.000 0.532 70 V N 1.237 120.984 119.914 -0.277 0.000 2.638 70 V HA 0.551 4.671 4.120 0.000 0.000 0.306 70 V C -1.130 174.656 176.094 -0.514 0.000 1.052 70 V CA -0.434 61.701 62.300 -0.275 0.000 0.885 70 V CB 1.583 33.323 31.823 -0.138 0.000 0.999 70 V HN 0.188 nan 8.190 nan 0.000 0.424 71 H N 3.621 122.715 119.070 0.039 0.000 2.855 71 H HA 0.434 4.990 4.556 0.001 0.000 0.363 71 H C 0.479 175.811 175.328 0.007 0.000 1.185 71 H CA -0.528 55.531 56.048 0.019 0.000 1.174 71 H CB 2.251 32.033 29.762 0.034 0.000 1.857 71 H HN 0.676 nan 8.280 nan 0.000 0.565 72 K N 0.802 121.285 120.400 0.138 0.000 2.034 72 K HA -0.239 4.081 4.320 0.000 0.000 0.214 72 K C 1.146 177.782 176.600 0.061 0.000 1.051 72 K CA 2.214 58.536 56.287 0.059 0.000 0.931 72 K CB 0.093 32.617 32.500 0.040 0.000 0.715 72 K HN 0.465 nan 8.250 nan 0.000 0.446 73 E N 0.504 120.750 120.200 0.078 0.000 2.130 73 E HA -0.249 4.101 4.350 0.000 0.000 0.196 73 E C 2.023 178.673 176.600 0.083 0.000 0.998 73 E CA 1.558 58.000 56.400 0.069 0.000 0.806 73 E CB -0.117 29.622 29.700 0.065 0.000 0.738 73 E HN 0.410 nan 8.360 nan 0.000 0.459 74 Q N 0.037 119.900 119.800 0.106 0.000 2.050 74 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 74 Q C 1.945 178.014 176.000 0.115 0.000 0.980 74 Q CA 1.235 57.106 55.803 0.114 0.000 0.840 74 Q CB 0.033 28.848 28.738 0.128 0.000 0.898 74 Q HN 0.232 nan 8.270 nan 0.000 0.424 75 I N 1.293 121.917 120.570 0.089 0.000 2.179 75 I HA -0.251 3.919 4.170 0.000 0.000 0.242 75 I C 2.065 178.260 176.117 0.130 0.000 1.088 75 I CA 1.615 62.972 61.300 0.096 0.000 1.357 75 I CB -1.260 36.700 38.000 -0.066 0.000 1.051 75 I HN 0.352 nan 8.210 nan 0.000 0.409 76 E N 0.902 121.148 120.200 0.077 0.000 2.160 76 E HA -0.186 4.164 4.350 0.000 0.000 0.195 76 E C 2.209 178.862 176.600 0.088 0.000 0.991 76 E CA 1.317 57.762 56.400 0.074 0.000 0.810 76 E CB -0.146 29.584 29.700 0.049 0.000 0.742 76 E HN 0.500 nan 8.360 nan 0.000 0.466 77 A N 0.868 123.741 122.820 0.089 0.000 2.066 77 A HA -0.076 4.244 4.320 0.000 0.000 0.218 77 A C 2.417 180.049 177.584 0.081 0.000 1.157 77 A CA 0.601 52.684 52.037 0.077 0.000 0.670 77 A CB -0.316 18.726 19.000 0.070 0.000 0.804 77 A HN 0.090 nan 8.150 nan 0.000 0.453 78 V N 0.722 120.699 119.914 0.105 0.000 2.287 78 V HA -0.344 3.776 4.120 0.000 0.000 0.248 78 V C 2.495 178.640 176.094 0.085 0.000 1.053 78 V CA 2.460 64.801 62.300 0.068 0.000 1.027 78 V CB -0.750 31.107 31.823 0.056 0.000 0.646 78 V HN 0.759 nan 8.190 nan 0.000 0.447 79 K N 0.281 120.748 120.400 0.112 0.000 2.001 79 K HA -0.328 3.992 4.320 0.000 0.000 0.223 79 K C 1.884 178.564 176.600 0.134 0.000 1.055 79 K CA 2.624 58.991 56.287 0.133 0.000 0.965 79 K CB -0.533 32.035 32.500 0.114 0.000 0.730 79 K HN 0.468 nan 8.250 nan 0.000 0.449 80 D N 0.298 120.751 120.400 0.089 0.000 2.123 80 D HA -0.148 4.492 4.640 0.000 0.000 0.196 80 D C 1.844 178.171 176.300 0.046 0.000 0.992 80 D CA 0.992 55.030 54.000 0.062 0.000 0.833 80 D CB -0.482 40.345 40.800 0.046 0.000 0.954 80 D HN 0.333 nan 8.370 nan 0.000 0.455 81 N N 0.106 118.834 118.700 0.046 0.000 2.142 81 N HA -0.119 4.621 4.740 0.000 0.000 0.186 81 N C 1.715 177.228 175.510 0.005 0.000 1.023 81 N CA 0.303 53.356 53.050 0.004 0.000 0.852 81 N CB -0.519 37.964 38.487 -0.006 0.000 0.998 81 N HN 0.163 nan 8.380 nan 0.000 0.424 82 F N 1.615 121.504 119.950 -0.102 0.000 2.102 82 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 82 F C 1.860 177.612 175.800 -0.080 0.000 1.105 82 F CA 0.945 58.872 58.000 -0.122 0.000 1.239 82 F CB -0.286 38.630 39.000 -0.140 0.000 0.991 82 F HN -0.109 nan 8.300 nan 0.000 0.474 83 L N 0.576 121.778 121.223 -0.035 0.000 2.141 83 L HA -0.164 4.176 4.340 0.000 0.000 0.209 83 L C 2.434 179.235 176.870 -0.115 0.000 1.094 83 L CA 1.940 56.713 54.840 -0.111 0.000 0.763 83 L CB -1.245 40.823 42.059 0.016 0.000 0.908 83 L HN 0.316 nan 8.230 nan 0.000 0.437 84 E N -0.211 119.944 120.200 -0.076 0.000 2.072 84 E HA -0.245 4.105 4.350 0.000 0.000 0.191 84 E C 2.211 178.763 176.600 -0.081 0.000 0.985 84 E CA 1.007 57.377 56.400 -0.050 0.000 0.801 84 E CB -0.152 29.526 29.700 -0.036 0.000 0.750 84 E HN 0.271 nan 8.360 nan 0.000 0.452 85 L N 0.928 122.039 121.223 -0.186 0.000 2.043 85 L HA -0.159 4.181 4.340 0.000 0.000 0.212 85 L C 2.169 178.955 176.870 -0.140 0.000 1.075 85 L CA 1.636 56.332 54.840 -0.241 0.000 0.752 85 L CB -0.988 40.840 42.059 -0.384 0.000 0.891 85 L HN 0.109 nan 8.230 nan 0.000 0.432 86 V N -0.283 119.459 119.914 -0.287 0.000 2.261 86 V HA -0.266 3.854 4.120 0.000 0.000 0.246 86 V C 2.629 178.736 176.094 0.022 0.000 1.047 86 V CA 1.816 63.991 62.300 -0.208 0.000 1.015 86 V CB -0.820 30.809 31.823 -0.323 0.000 0.642 86 V HN 0.565 nan 8.190 nan 0.000 0.446 87 L N 0.193 121.432 121.223 0.027 0.000 2.012 87 L HA -0.192 4.148 4.340 0.000 0.000 0.210 87 L C 2.464 179.419 176.870 0.143 0.000 1.073 87 L CA 1.976 56.881 54.840 0.109 0.000 0.748 87 L CB -0.915 41.182 42.059 0.064 0.000 0.891 87 L HN 0.290 nan 8.230 nan 0.000 0.431 88 Q N -0.364 119.512 119.800 0.127 0.000 2.291 88 Q HA -0.120 4.220 4.340 0.000 0.000 0.205 88 Q C 2.413 178.531 176.000 0.197 0.000 0.970 88 Q CA 1.376 57.289 55.803 0.183 0.000 0.876 88 Q CB -0.599 28.301 28.738 0.269 0.000 0.935 88 Q HN 0.827 nan 8.270 nan 0.000 0.455 89 S N -0.706 115.048 115.700 0.090 0.000 2.419 89 S HA -0.148 4.322 4.470 0.000 0.000 0.233 89 S C 1.680 176.101 174.600 -0.298 0.000 1.016 89 S CA 0.886 59.016 58.200 -0.116 0.000 0.974 89 S CB -0.360 62.650 63.200 -0.317 0.000 0.786 89 S HN 0.353 nan 8.310 nan 0.000 0.492 90 Y N 1.458 121.716 120.300 -0.070 0.000 2.343 90 Y HA 0.210 4.760 4.550 -0.000 0.000 0.294 90 Y C 2.795 178.690 175.900 -0.008 0.000 1.122 90 Y CA 0.696 58.723 58.100 -0.122 0.000 1.173 90 Y CB -0.267 38.054 38.460 -0.231 0.000 1.077 90 Y HN 0.321 nan 8.280 nan 0.000 0.542 91 V N -2.016 117.884 119.914 -0.024 0.000 3.471 91 V HA 0.068 4.188 4.120 0.000 0.000 0.258 91 V C 0.341 175.826 176.094 -1.016 0.000 1.192 91 V CA 0.725 62.738 62.300 -0.478 0.000 1.116 91 V CB -1.492 30.110 31.823 -0.369 0.000 0.792 91 V HN 0.712 nan 8.190 nan 0.000 0.459 92 H N -0.495 118.499 119.070 -0.127 0.000 2.484 92 H HA -0.234 4.322 4.556 -0.000 0.000 0.321 92 H C 0.754 176.045 175.328 -0.062 0.000 1.065 92 H CA 1.424 57.449 56.048 -0.039 0.000 1.118 92 H CB -3.096 26.479 29.762 -0.311 0.000 1.511 92 H HN 0.660 nan 8.280 nan 0.000 0.403 93 H N 0.409 119.529 119.070 0.084 0.000 2.372 93 H HA 0.127 4.683 4.556 -0.000 0.000 0.301 93 H C 1.853 177.182 175.328 0.001 0.000 1.065 93 H CA 0.806 56.869 56.048 0.025 0.000 1.364 93 H CB 0.062 29.811 29.762 -0.021 0.000 1.406 93 H HN 0.765 nan 8.280 nan 0.000 0.521 94 I N 0.496 121.178 120.570 0.188 0.000 2.938 94 I HA 0.029 4.199 4.170 0.000 0.000 0.285 94 I C 0.561 176.749 176.117 0.119 0.000 1.182 94 I CA -0.274 61.064 61.300 0.064 0.000 1.388 94 I CB 0.655 38.731 38.000 0.126 0.000 1.390 94 I HN -0.028 nan 8.210 nan 0.000 0.600 95 H N 3.770 122.979 119.070 0.233 0.000 2.603 95 H HA 0.213 4.769 4.556 -0.000 0.000 0.370 95 H C 0.804 176.302 175.328 0.285 0.000 1.225 95 H CA -0.536 55.650 56.048 0.229 0.000 1.410 95 H CB 0.674 30.521 29.762 0.142 0.000 1.495 95 H HN 0.585 nan 8.280 nan 0.000 0.602 96 K N 1.478 122.135 120.400 0.427 0.000 2.059 96 K HA -0.210 4.110 4.320 0.000 0.000 0.212 96 K C 1.820 178.571 176.600 0.252 0.000 1.050 96 K CA 1.270 57.775 56.287 0.362 0.000 0.927 96 K CB -0.293 32.355 32.500 0.246 0.000 0.714 96 K HN 0.535 nan 8.250 nan 0.000 0.447 97 K N 0.968 121.483 120.400 0.192 0.000 2.032 97 K HA -0.217 4.103 4.320 0.000 0.000 0.209 97 K C 2.338 178.999 176.600 0.102 0.000 1.048 97 K CA 1.570 57.932 56.287 0.125 0.000 0.927 97 K CB -0.054 32.503 32.500 0.096 0.000 0.712 97 K HN -0.110 nan 8.250 nan 0.000 0.441 98 R N 0.364 120.940 120.500 0.127 0.000 2.081 98 R HA -0.126 4.214 4.340 0.000 0.000 0.235 98 R C 2.065 178.369 176.300 0.007 0.000 1.131 98 R CA 1.651 57.794 56.100 0.072 0.000 0.960 98 R CB -1.048 29.311 30.300 0.098 0.000 0.856 98 R HN 0.323 nan 8.270 nan 0.000 0.436 99 F N 1.273 121.147 119.950 -0.127 0.000 2.134 99 F HA -0.125 4.402 4.527 0.000 0.000 0.299 99 F C 2.146 177.818 175.800 -0.214 0.000 1.097 99 F CA 2.092 59.900 58.000 -0.319 0.000 1.264 99 F CB -0.236 38.262 39.000 -0.837 0.000 1.001 99 F HN 0.082 nan 8.300 nan 0.000 0.479 100 K N 0.167 120.567 120.400 0.000 0.000 2.026 100 K HA -0.193 4.127 4.320 0.000 0.000 0.208 100 K C 1.790 178.331 176.600 -0.099 0.000 1.048 100 K CA 1.931 58.205 56.287 -0.021 0.000 0.929 100 K CB -0.334 32.205 32.500 0.066 0.000 0.713 100 K HN 0.197 nan 8.250 nan 0.000 0.439 101 D N 1.195 121.552 120.400 -0.072 0.000 2.104 101 D HA -0.206 4.434 4.640 0.000 0.000 0.194 101 D C 1.965 178.200 176.300 -0.109 0.000 0.994 101 D CA 1.849 55.809 54.000 -0.066 0.000 0.830 101 D CB -0.317 40.463 40.800 -0.033 0.000 0.959 101 D HN 0.536 nan 8.370 nan 0.000 0.452 102 I N -1.015 119.447 120.570 -0.180 0.000 2.315 102 I HA -0.151 4.019 4.170 0.000 0.000 0.248 102 I C 2.004 177.979 176.117 -0.237 0.000 1.117 102 I CA 1.149 62.332 61.300 -0.194 0.000 1.404 102 I CB -0.791 37.070 38.000 -0.231 0.000 1.071 102 I HN -0.208 nan 8.210 nan 0.000 0.419 103 T N 1.202 115.534 114.554 -0.369 0.000 2.708 103 T HA -0.134 4.216 4.350 0.000 0.000 0.266 103 T C 1.758 176.371 174.700 -0.146 0.000 1.037 103 T CA 1.929 63.836 62.100 -0.322 0.000 1.146 103 T CB -0.294 68.322 68.868 -0.420 0.000 0.865 103 T HN 0.498 nan 8.240 nan 0.000 0.435 104 E N 0.840 120.980 120.200 -0.100 0.000 2.077 104 E HA -0.122 4.228 4.350 0.000 0.000 0.193 104 E C 2.477 179.086 176.600 0.015 0.000 0.989 104 E CA 1.191 57.578 56.400 -0.023 0.000 0.800 104 E CB -0.190 29.501 29.700 -0.016 0.000 0.746 104 E HN 0.340 nan 8.360 nan 0.000 0.452 105 S N 0.227 115.923 115.700 -0.008 0.000 2.356 105 S HA -0.131 4.339 4.470 0.000 0.000 0.223 105 S C 2.150 176.768 174.600 0.030 0.000 1.032 105 S CA 1.010 59.232 58.200 0.036 0.000 1.005 105 S CB -0.133 63.072 63.200 0.008 0.000 0.867 105 S HN 0.070 nan 8.310 nan 0.000 0.449 106 V N 2.155 122.047 119.914 -0.038 0.000 2.261 106 V HA -0.140 3.980 4.120 0.000 0.000 0.246 106 V C 2.465 178.468 176.094 -0.152 0.000 1.047 106 V CA 1.935 64.184 62.300 -0.086 0.000 1.015 106 V CB -0.720 31.066 31.823 -0.063 0.000 0.642 106 V HN 0.472 nan 8.190 nan 0.000 0.446 107 L N -1.226 119.911 121.223 -0.142 0.000 2.042 107 L HA -0.246 4.094 4.340 0.000 0.000 0.210 107 L C 2.515 179.226 176.870 -0.265 0.000 1.076 107 L CA 2.192 56.874 54.840 -0.263 0.000 0.749 107 L CB -0.719 41.253 42.059 -0.145 0.000 0.893 107 L HN 0.453 nan 8.230 nan 0.000 0.432 108 Y N 0.798 121.042 120.300 -0.094 0.000 2.145 108 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 108 Y C 2.651 178.557 175.900 0.011 0.000 1.145 108 Y CA 2.099 60.207 58.100 0.014 0.000 1.148 108 Y CB -0.647 37.828 38.460 0.026 0.000 0.981 108 Y HN 0.046 nan 8.280 nan 0.000 0.507 109 T N 1.509 115.924 114.554 -0.231 0.000 2.788 109 T HA -0.177 4.173 4.350 0.000 0.000 0.268 109 T C 2.076 176.677 174.700 -0.165 0.000 1.044 109 T CA 1.742 63.708 62.100 -0.224 0.000 1.139 109 T CB -0.524 68.347 68.868 0.005 0.000 0.867 109 T HN 0.313 nan 8.240 nan 0.000 0.454 110 L N -0.041 121.045 121.223 -0.229 0.000 2.017 110 L HA -0.136 4.204 4.340 0.000 0.000 0.208 110 L C 2.505 179.297 176.870 -0.129 0.000 1.073 110 L CA 1.679 56.383 54.840 -0.226 0.000 0.745 110 L CB -0.644 41.150 42.059 -0.443 0.000 0.894 110 L HN 0.437 nan 8.230 nan 0.000 0.432 111 H N -0.868 118.122 119.070 -0.134 0.000 2.387 111 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 111 H C 2.312 177.554 175.328 -0.144 0.000 1.090 111 H CA 0.763 56.745 56.048 -0.109 0.000 1.332 111 H CB 0.070 29.786 29.762 -0.077 0.000 1.386 111 H HN 0.398 nan 8.280 nan 0.000 0.516 112 A N 0.544 123.248 122.820 -0.193 0.000 1.877 112 A HA -0.146 4.174 4.320 0.000 0.000 0.216 112 A C 2.569 180.126 177.584 -0.045 0.000 1.186 112 A CA 1.589 53.507 52.037 -0.198 0.000 0.620 112 A CB -0.824 17.925 19.000 -0.419 0.000 0.822 112 A HN 0.216 nan 8.150 nan 0.000 0.443 113 V N 0.468 120.379 119.914 -0.005 0.000 2.343 113 V HA -0.289 3.831 4.120 0.000 0.000 0.247 113 V C 2.553 178.676 176.094 0.049 0.000 1.051 113 V CA 2.419 64.743 62.300 0.041 0.000 1.036 113 V CB -0.708 31.220 31.823 0.176 0.000 0.654 113 V HN 0.713 nan 8.190 nan 0.000 0.451 114 K N 0.016 120.461 120.400 0.076 0.000 2.032 114 K HA -0.247 4.073 4.320 0.000 0.000 0.209 114 K C 1.843 178.472 176.600 0.048 0.000 1.048 114 K CA 2.067 58.398 56.287 0.073 0.000 0.927 114 K CB -0.261 32.300 32.500 0.102 0.000 0.712 114 K HN 0.447 nan 8.250 nan 0.000 0.441 115 D N 0.871 121.299 120.400 0.047 0.000 2.117 115 D HA -0.156 4.484 4.640 0.000 0.000 0.197 115 D C 1.949 178.270 176.300 0.035 0.000 0.987 115 D CA 0.996 55.024 54.000 0.048 0.000 0.829 115 D CB -0.149 40.695 40.800 0.074 0.000 0.961 115 D HN 0.274 nan 8.370 nan 0.000 0.460 116 E N 0.543 120.755 120.200 0.020 0.000 2.051 116 E HA -0.122 4.228 4.350 0.000 0.000 0.192 116 E C 2.529 179.117 176.600 -0.020 0.000 0.991 116 E CA 0.334 56.725 56.400 -0.014 0.000 0.799 116 E CB -0.299 29.375 29.700 -0.043 0.000 0.748 116 E HN 0.395 nan 8.360 nan 0.000 0.449 117 I N 1.165 121.727 120.570 -0.012 0.000 2.099 117 I HA -0.312 3.858 4.170 0.000 0.000 0.239 117 I C 2.559 178.673 176.117 -0.006 0.000 1.066 117 I CA 1.368 62.661 61.300 -0.012 0.000 1.324 117 I CB -0.464 37.536 38.000 0.001 0.000 1.037 117 I HN 0.021 nan 8.210 nan 0.000 0.401 118 A N 0.518 123.341 122.820 0.006 0.000 1.940 118 A HA -0.263 4.057 4.320 0.000 0.000 0.219 118 A C 2.443 180.027 177.584 0.001 0.000 1.176 118 A CA 1.924 53.965 52.037 0.007 0.000 0.631 118 A CB -0.701 18.308 19.000 0.014 0.000 0.814 118 A HN 0.381 nan 8.150 nan 0.000 0.446 119 R N -0.299 120.201 120.500 0.000 0.000 2.066 119 R HA -0.147 4.193 4.340 0.000 0.000 0.232 119 R C 1.902 178.191 176.300 -0.018 0.000 1.131 119 R CA 1.867 57.963 56.100 -0.007 0.000 0.955 119 R CB -0.216 30.078 30.300 -0.010 0.000 0.851 119 R HN 0.645 nan 8.270 nan 0.000 0.432 120 E N -0.427 119.757 120.200 -0.025 0.000 2.299 120 E HA -0.123 4.227 4.350 0.000 0.000 0.193 120 E C 1.127 177.713 176.600 -0.023 0.000 0.998 120 E CA 0.932 57.314 56.400 -0.030 0.000 0.851 120 E CB 0.108 29.784 29.700 -0.040 0.000 0.795 120 E HN 0.312 nan 8.360 nan 0.000 0.492 121 D N -0.419 119.971 120.400 -0.017 0.000 2.317 121 D HA 0.005 4.645 4.640 0.000 0.000 0.211 121 D C 1.030 177.324 176.300 -0.010 0.000 0.966 121 D CA 0.553 54.546 54.000 -0.013 0.000 0.876 121 D CB 0.228 41.022 40.800 -0.009 0.000 0.927 121 D HN -0.111 nan 8.370 nan 0.000 0.519 122 S N -0.205 115.489 115.700 -0.009 0.000 2.557 122 S HA 0.258 4.728 4.470 0.000 0.000 0.223 122 S C 0.149 174.744 174.600 -0.009 0.000 0.969 122 S CA -0.358 57.838 58.200 -0.006 0.000 0.927 122 S CB 0.252 63.450 63.200 -0.003 0.000 0.806 122 S HN 0.235 nan 8.310 nan 0.000 0.489 123 R N 0.000 120.492 120.500 -0.013 0.000 2.786 123 R HA 0.000 4.340 4.340 0.000 0.000 0.208 123 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 123 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535