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 3mm0_1_I DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG NITLSPLLGI DATA SEQUENCE QHXXKRASQP TFGFTVNWKF SESTTVFTGQ cFIDRXGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.626 176.600 0.043 0.000 0.988 3 K CA 0.000 56.309 56.287 0.036 0.000 0.838 3 K CB 0.000 32.517 32.500 0.028 0.000 1.064 4 c N 2.276 120.904 118.600 0.047 0.000 2.239 4 c HA 0.454 5.024 4.570 0.000 0.000 0.325 4 c C 0.273 174.381 174.090 0.029 0.000 1.231 4 c CA -0.278 56.090 56.329 0.064 0.000 1.652 4 c CB 0.184 42.728 42.510 0.057 0.000 2.284 4 c HN 0.546 nan 8.230 nan 0.000 0.499 5 S N 2.282 118.005 115.700 0.038 0.000 2.433 5 S HA 0.374 4.844 4.470 0.000 0.000 0.310 5 S C 0.823 175.440 174.600 0.028 0.000 1.097 5 S CA -0.569 57.624 58.200 -0.011 0.000 1.103 5 S CB 0.522 63.710 63.200 -0.021 0.000 0.992 5 S HN 0.602 nan 8.310 nan 0.000 0.469 6 L N 3.958 125.078 121.223 -0.172 0.000 2.456 6 L HA 0.059 4.399 4.340 0.000 0.000 0.224 6 L C 1.324 178.107 176.870 -0.146 0.000 1.148 6 L CA 1.100 55.751 54.840 -0.316 0.000 0.825 6 L CB -1.134 40.334 42.059 -0.985 0.000 0.937 6 L HN 0.555 nan 8.230 nan 0.000 0.450 7 T N 0.608 115.077 114.554 -0.142 0.000 2.829 7 T HA 0.475 4.825 4.350 0.000 0.000 0.293 7 T C 0.627 175.298 174.700 -0.048 0.000 0.970 7 T CA 0.654 62.691 62.100 -0.104 0.000 1.168 7 T CB 0.266 69.082 68.868 -0.085 0.000 0.911 7 T HN 0.567 nan 8.240 nan 0.000 0.535 8 G N 2.756 111.521 108.800 -0.058 0.000 2.357 8 G HA2 0.158 4.118 3.960 0.000 0.000 0.289 8 G HA3 0.158 4.118 3.960 0.000 0.000 0.289 8 G C -1.717 173.099 174.900 -0.141 0.000 1.302 8 G CA -1.158 43.847 45.100 -0.158 0.000 0.936 8 G HN 0.595 nan 8.290 nan 0.000 0.513 9 K N -0.220 120.021 120.400 -0.266 0.000 2.211 9 K HA 0.590 4.910 4.320 0.000 0.000 0.275 9 K C -1.039 175.401 176.600 -0.267 0.000 1.024 9 K CA -0.326 55.861 56.287 -0.166 0.000 0.887 9 K CB 1.238 33.661 32.500 -0.129 0.000 1.084 9 K HN 0.440 nan 8.250 nan 0.000 0.463 10 W N 0.210 121.453 121.300 -0.095 0.000 2.967 10 W HA 0.530 5.190 4.660 0.000 0.000 0.342 10 W C -0.134 176.444 176.519 0.099 0.000 1.162 10 W CA -0.692 56.655 57.345 0.003 0.000 1.085 10 W CB 1.780 31.222 29.460 -0.029 0.000 1.460 10 W HN 0.255 nan 8.180 nan 0.000 0.584 11 T N 2.173 117.032 114.554 0.508 0.000 2.993 11 T HA 0.332 4.682 4.350 0.000 0.000 0.312 11 T C -1.184 173.640 174.700 0.205 0.000 1.115 11 T CA -0.838 61.444 62.100 0.304 0.000 1.027 11 T CB 0.502 69.458 68.868 0.147 0.000 1.116 11 T HN 0.509 nan 8.240 nan 0.000 0.464 12 N N 3.064 121.739 118.700 -0.042 0.000 2.319 12 N HA 0.230 4.970 4.740 0.000 0.000 0.305 12 N C 0.835 176.259 175.510 -0.143 0.000 1.103 12 N CA -0.613 52.212 53.050 -0.376 0.000 0.815 12 N CB 1.691 39.507 38.487 -1.119 0.000 1.288 12 N HN 0.806 nan 8.380 nan 0.000 0.493 13 D N 1.469 121.803 120.400 -0.110 0.000 2.218 13 D HA -0.251 4.389 4.640 0.000 0.000 0.194 13 D C 1.463 177.758 176.300 -0.008 0.000 1.007 13 D CA 1.302 55.292 54.000 -0.017 0.000 0.879 13 D CB -0.110 40.704 40.800 0.022 0.000 0.918 13 D HN 0.425 nan 8.370 nan 0.000 0.449 14 L N -0.240 120.969 121.223 -0.023 0.000 2.275 14 L HA 0.107 4.448 4.340 0.000 0.000 0.215 14 L C 2.136 179.017 176.870 0.019 0.000 1.119 14 L CA 1.611 56.454 54.840 0.004 0.000 0.790 14 L CB -0.155 41.914 42.059 0.016 0.000 0.919 14 L HN 0.494 nan 8.230 nan 0.000 0.443 15 G N -2.239 106.572 108.800 0.017 0.000 2.164 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.154 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.154 15 G C 0.228 175.150 174.900 0.037 0.000 1.014 15 G CA -0.006 45.110 45.100 0.026 0.000 0.683 15 G HN 0.201 nan 8.290 nan 0.000 0.500 16 S N 0.533 116.263 115.700 0.050 0.000 2.672 16 S HA 0.737 5.207 4.470 0.000 0.000 0.276 16 S C -0.037 174.561 174.600 -0.003 0.000 1.207 16 S CA -0.667 57.563 58.200 0.050 0.000 1.002 16 S CB 1.333 64.620 63.200 0.146 0.000 0.998 16 S HN 0.394 nan 8.310 nan 0.000 0.542 17 N N 1.381 120.030 118.700 -0.085 0.000 2.240 17 N HA 0.596 5.336 4.740 0.000 0.000 0.302 17 N C -0.963 174.398 175.510 -0.248 0.000 1.106 17 N CA -0.498 52.504 53.050 -0.081 0.000 0.778 17 N CB 2.028 40.503 38.487 -0.021 0.000 1.431 17 N HN 0.713 nan 8.380 nan 0.000 0.479 18 M N -1.046 118.452 119.600 -0.169 0.000 2.550 18 M HA 0.600 5.080 4.480 0.000 0.000 0.292 18 M C -1.453 174.794 176.300 -0.089 0.000 1.221 18 M CA -0.444 54.726 55.300 -0.217 0.000 0.873 18 M CB 2.417 34.788 32.600 -0.380 0.000 1.727 18 M HN 0.125 nan 8.290 nan 0.000 0.459 19 T N 2.979 117.476 114.554 -0.094 0.000 2.879 19 T HA 0.728 5.078 4.350 0.000 0.000 0.290 19 T C -1.025 173.618 174.700 -0.094 0.000 0.993 19 T CA -0.399 61.665 62.100 -0.060 0.000 0.975 19 T CB 1.370 70.210 68.868 -0.046 0.000 0.981 19 T HN 0.560 nan 8.240 nan 0.000 0.439 20 I N 2.295 122.808 120.570 -0.096 0.000 2.465 20 I HA 0.607 4.777 4.170 0.000 0.000 0.291 20 I C 0.899 176.958 176.117 -0.096 0.000 1.014 20 I CA -0.164 61.051 61.300 -0.142 0.000 1.093 20 I CB 1.950 39.741 38.000 -0.349 0.000 1.267 20 I HN 0.775 nan 8.210 nan 0.000 0.431 21 G N 3.383 112.152 108.800 -0.050 0.000 2.574 21 G HA2 0.606 4.566 3.960 0.000 0.000 0.248 21 G HA3 0.606 4.566 3.960 0.000 0.000 0.248 21 G C -0.301 174.588 174.900 -0.018 0.000 1.422 21 G CA -0.535 44.548 45.100 -0.029 0.000 1.051 21 G HN 0.850 nan 8.290 nan 0.000 0.560 22 A N -1.005 121.814 122.820 -0.002 0.000 2.572 22 A HA 0.278 4.598 4.320 0.000 0.000 0.256 22 A C 0.379 177.989 177.584 0.043 0.000 1.041 22 A CA 0.184 52.226 52.037 0.008 0.000 0.790 22 A CB -0.259 18.746 19.000 0.009 0.000 0.947 22 A HN 1.308 nan 8.150 nan 0.000 0.518 23 V N 5.846 125.780 119.914 0.033 0.000 2.389 23 V HA 0.254 4.374 4.120 0.000 0.000 0.264 23 V C 0.508 176.635 176.094 0.055 0.000 1.049 23 V CA -0.463 61.886 62.300 0.081 0.000 0.932 23 V CB -0.044 31.812 31.823 0.055 0.000 1.011 23 V HN 1.127 nan 8.190 nan 0.000 0.475 24 N N 4.925 123.659 118.700 0.057 0.000 2.328 24 N HA 0.101 4.842 4.740 0.000 0.000 0.277 24 N C 1.402 176.928 175.510 0.026 0.000 1.286 24 N CA 0.299 53.367 53.050 0.030 0.000 0.949 24 N CB 0.129 38.627 38.487 0.018 0.000 1.136 24 N HN 0.533 nan 8.380 nan 0.000 0.550 25 S N -0.983 114.726 115.700 0.015 0.000 2.402 25 S HA -0.092 4.378 4.470 0.000 0.000 0.229 25 S C 1.321 175.927 174.600 0.010 0.000 1.021 25 S CA 0.428 58.636 58.200 0.013 0.000 0.974 25 S CB -0.404 62.801 63.200 0.008 0.000 0.800 25 S HN 0.589 nan 8.310 nan 0.000 0.484 26 R N 1.214 121.716 120.500 0.003 0.000 2.313 26 R HA 0.245 4.585 4.340 0.000 0.000 0.199 26 R C 1.514 177.807 176.300 -0.013 0.000 0.958 26 R CA 0.496 56.589 56.100 -0.011 0.000 1.047 26 R CB -0.592 29.695 30.300 -0.021 0.000 0.955 26 R HN 0.638 nan 8.270 nan 0.000 0.481 27 G N 1.645 110.456 108.800 0.018 0.000 2.141 27 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 27 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 27 G C -0.146 174.817 174.900 0.105 0.000 0.982 27 G CA 0.075 45.209 45.100 0.057 0.000 0.662 27 G HN 0.430 nan 8.290 nan 0.000 0.527 28 E N -0.854 119.368 120.200 0.037 0.000 2.351 28 E HA 0.760 5.110 4.350 0.000 0.000 0.255 28 E C 0.235 176.866 176.600 0.052 0.000 1.188 28 E CA -0.046 56.307 56.400 -0.078 0.000 0.940 28 E CB 0.676 30.314 29.700 -0.104 0.000 1.094 28 E HN 0.816 nan 8.360 nan 0.000 0.474 29 F N -2.831 117.086 119.950 -0.054 0.000 2.926 29 F HA 0.593 5.121 4.527 0.000 0.000 0.321 29 F C -1.177 174.569 175.800 -0.090 0.000 1.168 29 F CA -0.950 57.002 58.000 -0.078 0.000 0.890 29 F CB 1.144 40.078 39.000 -0.110 0.000 1.357 29 F HN 0.228 nan 8.300 nan 0.000 0.468 30 T N -0.222 114.449 114.554 0.196 0.000 2.883 30 T HA 0.866 5.217 4.350 0.000 0.000 0.301 30 T C -0.502 174.235 174.700 0.061 0.000 1.158 30 T CA -0.363 61.774 62.100 0.061 0.000 1.007 30 T CB 1.826 70.702 68.868 0.012 0.000 1.186 30 T HN 1.430 nan 8.240 nan 0.000 0.499 31 G N 0.642 109.437 108.800 -0.008 0.000 2.428 31 G HA2 0.641 4.601 3.960 0.000 0.000 0.304 31 G HA3 0.641 4.601 3.960 0.000 0.000 0.304 31 G C -1.199 173.678 174.900 -0.038 0.000 1.303 31 G CA -0.307 44.764 45.100 -0.048 0.000 0.825 31 G HN 0.956 nan 8.290 nan 0.000 0.484 32 T N -2.644 111.893 114.554 -0.028 0.000 2.907 32 T HA 0.689 5.039 4.350 0.000 0.000 0.292 32 T C -1.623 173.117 174.700 0.067 0.000 1.043 32 T CA -0.673 61.446 62.100 0.033 0.000 1.003 32 T CB 2.397 71.290 68.868 0.042 0.000 1.084 32 T HN 0.784 nan 8.240 nan 0.000 0.483 33 Y N 1.203 121.524 120.300 0.035 0.000 2.350 33 Y HA 0.664 5.214 4.550 0.000 0.000 0.338 33 Y C -0.963 175.070 175.900 0.222 0.000 0.961 33 Y CA -1.606 56.566 58.100 0.121 0.000 1.100 33 Y CB 1.265 39.809 38.460 0.141 0.000 1.179 33 Y HN 0.699 nan 8.280 nan 0.000 0.454 34 I N 5.539 126.215 120.570 0.177 0.000 2.359 34 I HA 0.170 4.340 4.170 0.000 0.000 0.284 34 I C 0.035 176.332 176.117 0.300 0.000 1.018 34 I CA -0.579 60.877 61.300 0.259 0.000 1.173 34 I CB 1.437 39.501 38.000 0.107 0.000 1.326 34 I HN 0.538 nan 8.210 nan 0.000 0.462 35 T N 4.477 119.371 114.554 0.568 0.000 2.832 35 T HA 0.336 4.686 4.350 0.000 0.000 0.296 35 T C 1.091 175.908 174.700 0.196 0.000 0.968 35 T CA -0.305 62.092 62.100 0.494 0.000 1.107 35 T CB 1.143 70.310 68.868 0.498 0.000 0.916 35 T HN 0.701 nan 8.240 nan 0.000 0.517 36 A N 4.363 127.267 122.820 0.139 0.000 2.235 36 A HA 0.458 4.778 4.320 0.000 0.000 0.208 36 A C 0.654 178.257 177.584 0.031 0.000 1.172 36 A CA 0.022 52.094 52.037 0.059 0.000 0.786 36 A CB -0.013 19.014 19.000 0.045 0.000 0.804 36 A HN 0.688 nan 8.150 nan 0.000 0.479 37 V N -1.747 118.189 119.914 0.036 0.000 3.048 37 V HA 0.732 4.852 4.120 0.000 0.000 0.303 37 V C -0.881 175.173 176.094 -0.066 0.000 1.214 37 V CA 0.119 62.409 62.300 -0.017 0.000 0.984 37 V CB 2.007 33.824 31.823 -0.011 0.000 1.054 37 V HN 0.959 nan 8.190 nan 0.000 0.430 38 A N 3.438 126.206 122.820 -0.087 0.000 2.540 38 A HA 0.593 4.913 4.320 0.000 0.000 0.291 38 A C -0.151 177.382 177.584 -0.085 0.000 1.083 38 A CA 0.174 52.138 52.037 -0.121 0.000 0.650 38 A CB 0.955 19.935 19.000 -0.033 0.000 1.292 38 A HN 0.749 nan 8.150 nan 0.000 0.435 39 D N 0.656 121.003 120.400 -0.088 0.000 2.178 39 D HA -0.019 4.622 4.640 0.000 0.000 0.202 39 D C 0.081 176.361 176.300 -0.033 0.000 0.974 39 D CA 1.434 55.398 54.000 -0.060 0.000 0.841 39 D CB 0.065 40.824 40.800 -0.069 0.000 0.953 39 D HN 0.463 nan 8.370 nan 0.000 0.478 40 N N 0.464 119.156 118.700 -0.014 0.000 2.617 40 N HA 0.144 4.884 4.740 0.000 0.000 0.263 40 N C -2.364 173.102 175.510 -0.072 0.000 1.074 40 N CA -1.010 52.026 53.050 -0.024 0.000 0.841 40 N CB 2.116 40.602 38.487 -0.001 0.000 1.221 40 N HN -0.069 nan 8.380 nan 0.000 0.529 41 P HA 0.020 nan 4.420 nan 0.000 0.237 41 P C 1.391 178.596 177.300 -0.159 0.000 1.178 41 P CA 0.652 63.671 63.100 -0.135 0.000 0.766 41 P CB 0.251 31.901 31.700 -0.083 0.000 0.876 42 G N -0.507 108.217 108.800 -0.127 0.000 2.777 42 G HA2 -0.107 3.853 3.960 0.000 0.000 0.211 42 G HA3 -0.107 3.853 3.960 0.000 0.000 0.211 42 G C 1.203 176.012 174.900 -0.153 0.000 1.149 42 G CA 0.071 45.101 45.100 -0.116 0.000 0.785 42 G HN 0.205 nan 8.290 nan 0.000 0.536 43 N N 0.333 118.906 118.700 -0.212 0.000 2.353 43 N HA 0.128 4.868 4.740 0.000 0.000 0.185 43 N C 0.682 175.817 175.510 -0.624 0.000 1.098 43 N CA -0.247 52.660 53.050 -0.239 0.000 0.872 43 N CB 0.507 38.964 38.487 -0.050 0.000 0.970 43 N HN 0.264 nan 8.380 nan 0.000 0.467 44 I N 1.934 121.980 120.570 -0.873 0.000 2.821 44 I HA -0.112 4.058 4.170 0.000 0.000 0.294 44 I C 0.590 176.337 176.117 -0.617 0.000 1.210 44 I CA 0.662 61.199 61.300 -1.270 0.000 1.430 44 I CB 0.094 37.727 38.000 -0.611 0.000 1.356 44 I HN 0.116 nan 8.210 nan 0.000 0.563 45 T N 3.691 118.015 114.554 -0.382 0.000 2.864 45 T HA 0.549 4.899 4.350 0.000 0.000 0.299 45 T C -0.448 174.427 174.700 0.292 0.000 1.166 45 T CA -1.128 61.007 62.100 0.057 0.000 1.007 45 T CB 1.155 70.103 68.868 0.132 0.000 1.219 45 T HN 0.181 nan 8.240 nan 0.000 0.506 46 L N 2.096 123.454 121.223 0.224 0.000 2.525 46 L HA 0.386 4.726 4.340 0.000 0.000 0.278 46 L C 0.621 177.666 176.870 0.293 0.000 1.218 46 L CA 0.778 55.770 54.840 0.253 0.000 0.878 46 L CB 0.347 42.496 42.059 0.151 0.000 1.127 46 L HN 0.793 nan 8.230 nan 0.000 0.492 47 S N 3.844 119.734 115.700 0.317 0.000 2.536 47 S HA 0.618 5.088 4.470 0.000 0.000 0.298 47 S C -2.523 172.118 174.600 0.068 0.000 1.083 47 S CA -1.136 57.184 58.200 0.201 0.000 0.995 47 S CB 2.016 65.359 63.200 0.238 0.000 1.058 47 S HN 0.406 nan 8.310 nan 0.000 0.488 48 P HA 0.329 nan 4.420 nan 0.000 0.278 48 P C -1.133 176.114 177.300 -0.088 0.000 1.238 48 P CA -0.534 62.548 63.100 -0.029 0.000 0.794 48 P CB 0.685 32.368 31.700 -0.028 0.000 0.955 49 L N 3.216 124.402 121.223 -0.062 0.000 2.386 49 L HA 0.633 4.973 4.340 0.000 0.000 0.271 49 L C -1.761 175.075 176.870 -0.057 0.000 0.993 49 L CA -1.065 53.743 54.840 -0.054 0.000 0.819 49 L CB 1.707 43.708 42.059 -0.096 0.000 1.294 49 L HN 0.281 nan 8.230 nan 0.000 0.414 50 L N 4.824 126.021 121.223 -0.043 0.000 2.409 50 L HA 0.862 5.202 4.340 0.000 0.000 0.272 50 L C -0.386 176.362 176.870 -0.204 0.000 0.980 50 L CA -0.307 54.451 54.840 -0.137 0.000 0.826 50 L CB 1.888 43.880 42.059 -0.112 0.000 1.268 50 L HN 0.921 nan 8.230 nan 0.000 0.407 51 G N 4.179 112.586 108.800 -0.654 0.000 2.649 51 G HA2 0.716 4.676 3.960 0.000 0.000 0.290 51 G HA3 0.716 4.676 3.960 0.000 0.000 0.290 51 G C -1.739 172.329 174.900 -1.386 0.000 1.426 51 G CA -0.481 44.093 45.100 -0.876 0.000 0.794 51 G HN 0.440 nan 8.290 nan 0.000 0.483 52 I N -0.410 119.814 120.570 -0.576 0.000 2.802 52 I HA 0.505 4.675 4.170 0.000 0.000 0.298 52 I C -0.703 175.524 176.117 0.183 0.000 1.176 52 I CA -0.998 60.184 61.300 -0.196 0.000 1.025 52 I CB 2.629 40.547 38.000 -0.137 0.000 1.243 52 I HN 0.724 nan 8.210 nan 0.000 0.424 53 Q N 2.922 122.870 119.800 0.247 0.000 2.423 53 Q HA 0.555 4.895 4.340 0.000 0.000 0.278 53 Q C -0.902 175.128 176.000 0.050 0.000 1.097 53 Q CA -0.998 54.949 55.803 0.239 0.000 0.809 53 Q CB 1.965 30.880 28.738 0.296 0.000 1.391 53 Q HN 0.473 nan 8.270 nan 0.000 0.428 58 R N 1.911 122.477 120.500 0.110 0.000 2.064 58 R HA 0.115 4.455 4.340 0.000 0.000 0.228 58 R C 1.194 177.527 176.300 0.055 0.000 1.144 58 R CA 1.460 57.605 56.100 0.075 0.000 0.932 58 R CB -0.328 30.017 30.300 0.076 0.000 0.833 58 R HN 0.178 nan 8.270 nan 0.000 0.429 59 A N 0.237 123.089 122.820 0.053 0.000 2.577 59 A HA -0.068 4.252 4.320 0.000 0.000 0.233 59 A C 1.261 178.862 177.584 0.029 0.000 1.076 59 A CA 0.837 52.889 52.037 0.024 0.000 0.767 59 A CB 0.131 19.134 19.000 0.004 0.000 1.017 59 A HN 0.530 nan 8.150 nan 0.000 0.511 60 S N -0.197 115.514 115.700 0.019 0.000 2.456 60 S HA 0.043 4.513 4.470 0.000 0.000 0.224 60 S C 0.759 175.368 174.600 0.015 0.000 1.035 60 S CA 0.775 58.990 58.200 0.025 0.000 0.940 60 S CB -0.057 63.161 63.200 0.030 0.000 0.799 60 S HN 0.694 nan 8.310 nan 0.000 0.508 61 Q N 2.921 122.710 119.800 -0.017 0.000 2.626 61 Q HA 0.451 4.792 4.340 0.000 0.000 0.239 61 Q C -2.675 173.259 176.000 -0.110 0.000 1.101 61 Q CA -2.299 53.445 55.803 -0.099 0.000 0.918 61 Q CB 1.566 30.206 28.738 -0.163 0.000 1.151 61 Q HN 0.466 nan 8.270 nan 0.000 0.531 62 P HA 0.154 nan 4.420 nan 0.000 0.279 62 P C -0.339 177.033 177.300 0.121 0.000 1.252 62 P CA -0.376 62.762 63.100 0.062 0.000 0.811 62 P CB 1.469 33.253 31.700 0.140 0.000 1.035 63 T N 1.463 116.107 114.554 0.150 0.000 2.907 63 T HA 0.667 5.017 4.350 0.000 0.000 0.284 63 T C -0.425 174.455 174.700 0.300 0.000 1.004 63 T CA -0.051 62.120 62.100 0.119 0.000 1.063 63 T CB -0.140 68.745 68.868 0.029 0.000 0.992 63 T HN 0.372 nan 8.240 nan 0.000 0.483 64 F N -0.420 119.601 119.950 0.118 0.000 2.685 64 F HA 0.872 5.399 4.527 0.000 0.000 0.315 64 F C -0.281 175.610 175.800 0.152 0.000 1.126 64 F CA -1.275 56.818 58.000 0.156 0.000 0.950 64 F CB 1.144 40.253 39.000 0.182 0.000 1.360 64 F HN 0.709 nan 8.300 nan 0.000 0.469 65 G N 0.567 109.627 108.800 0.434 0.000 2.667 65 G HA2 0.703 4.663 3.960 0.000 0.000 0.298 65 G HA3 0.703 4.663 3.960 0.000 0.000 0.298 65 G C -2.153 172.990 174.900 0.406 0.000 1.377 65 G CA -0.889 44.375 45.100 0.273 0.000 0.964 65 G HN 1.144 nan 8.290 nan 0.000 0.493 66 F N -1.084 119.004 119.950 0.229 0.000 2.662 66 F HA 0.854 5.381 4.527 0.000 0.000 0.312 66 F C -0.593 175.273 175.800 0.111 0.000 1.113 66 F CA -1.268 56.791 58.000 0.099 0.000 0.951 66 F CB 1.582 40.647 39.000 0.108 0.000 1.344 66 F HN 0.415 nan 8.300 nan 0.000 0.462 67 T N 1.980 116.699 114.554 0.276 0.000 2.792 67 T HA 0.604 4.955 4.350 0.000 0.000 0.280 67 T C -0.938 173.807 174.700 0.075 0.000 0.990 67 T CA -0.625 61.538 62.100 0.105 0.000 0.960 67 T CB 1.583 70.448 68.868 -0.006 0.000 0.939 67 T HN 0.577 nan 8.240 nan 0.000 0.439 68 V N 4.445 124.301 119.914 -0.097 0.000 2.350 68 V HA 0.386 4.506 4.120 0.000 0.000 0.276 68 V C 0.416 176.043 176.094 -0.778 0.000 1.028 68 V CA -1.018 60.990 62.300 -0.485 0.000 0.860 68 V CB 1.162 32.457 31.823 -0.880 0.000 0.990 68 V HN 0.844 nan 8.190 nan 0.000 0.453 69 N N 4.755 123.132 118.700 -0.538 0.000 2.439 69 N HA 0.216 4.956 4.740 0.000 0.000 0.249 69 N C -0.974 174.313 175.510 -0.371 0.000 1.003 69 N CA -0.529 52.277 53.050 -0.407 0.000 0.942 69 N CB 0.761 39.136 38.487 -0.187 0.000 1.115 69 N HN 0.652 nan 8.380 nan 0.000 0.505 70 W N 3.953 125.150 121.300 -0.172 0.000 2.356 70 W HA 0.212 4.872 4.660 0.000 0.000 0.311 70 W C 1.219 177.579 176.519 -0.265 0.000 1.328 70 W CA -0.930 56.216 57.345 -0.332 0.000 1.251 70 W CB 0.795 29.895 29.460 -0.601 0.000 1.280 70 W HN 0.348 nan 8.180 nan 0.000 0.524 71 K N 2.269 122.732 120.400 0.106 0.000 2.487 71 K HA 0.053 4.373 4.320 0.000 0.000 0.192 71 K C 0.702 177.416 176.600 0.190 0.000 1.027 71 K CA 0.403 56.776 56.287 0.143 0.000 1.054 71 K CB -0.311 32.309 32.500 0.199 0.000 0.824 71 K HN 0.573 nan 8.250 nan 0.000 0.510 72 F N -2.384 117.656 119.950 0.150 0.000 2.729 72 F HA 0.419 4.946 4.527 0.000 0.000 0.315 72 F C 0.349 176.176 175.800 0.044 0.000 1.102 72 F CA -0.776 57.270 58.000 0.077 0.000 1.204 72 F CB 0.025 39.056 39.000 0.052 0.000 1.052 72 F HN -0.120 nan 8.300 nan 0.000 0.551 73 S N -0.708 114.891 115.700 -0.169 0.000 2.790 73 S HA 0.395 4.865 4.470 0.000 0.000 0.292 73 S C -0.153 174.414 174.600 -0.055 0.000 1.197 73 S CA -0.694 57.444 58.200 -0.103 0.000 0.851 73 S CB 1.327 64.401 63.200 -0.209 0.000 1.217 73 S HN 0.187 nan 8.310 nan 0.000 0.526 74 E N 0.518 120.697 120.200 -0.035 0.000 2.465 74 E HA 0.315 4.666 4.350 0.000 0.000 0.195 74 E C -0.318 176.288 176.600 0.011 0.000 1.028 74 E CA -0.132 56.263 56.400 -0.009 0.000 0.899 74 E CB 0.784 30.478 29.700 -0.010 0.000 1.032 74 E HN 0.466 nan 8.360 nan 0.000 0.468 75 S N 0.208 115.931 115.700 0.039 0.000 2.713 75 S HA 0.494 4.964 4.470 0.000 0.000 0.283 75 S C 0.071 174.860 174.600 0.315 0.000 1.161 75 S CA -0.420 57.852 58.200 0.120 0.000 0.999 75 S CB 1.848 65.067 63.200 0.032 0.000 1.039 75 S HN -0.021 nan 8.310 nan 0.000 0.548 76 T N 1.283 115.980 114.554 0.239 0.000 2.916 76 T HA 0.590 4.940 4.350 0.000 0.000 0.305 76 T C -1.040 173.740 174.700 0.134 0.000 1.119 76 T CA -0.608 61.524 62.100 0.054 0.000 1.008 76 T CB 1.815 70.660 68.868 -0.038 0.000 1.129 76 T HN 0.457 nan 8.240 nan 0.000 0.480 77 T N 2.166 116.725 114.554 0.010 0.000 2.879 77 T HA 0.645 4.995 4.350 0.000 0.000 0.290 77 T C -0.264 174.399 174.700 -0.061 0.000 0.993 77 T CA -0.679 61.429 62.100 0.013 0.000 0.975 77 T CB 1.173 70.124 68.868 0.139 0.000 0.981 77 T HN 0.650 nan 8.240 nan 0.000 0.439 78 V N 1.003 120.868 119.914 -0.082 0.000 2.581 78 V HA 0.866 4.986 4.120 0.000 0.000 0.303 78 V C -1.188 174.833 176.094 -0.121 0.000 1.041 78 V CA -1.031 61.251 62.300 -0.031 0.000 0.907 78 V CB 1.113 32.920 31.823 -0.026 0.000 0.994 78 V HN 0.676 nan 8.190 nan 0.000 0.442 79 F N 1.567 121.294 119.950 -0.372 0.000 2.532 79 F HA 0.865 5.392 4.527 0.000 0.000 0.321 79 F C 0.657 176.274 175.800 -0.305 0.000 1.089 79 F CA -0.373 57.409 58.000 -0.363 0.000 0.926 79 F CB 2.426 40.973 39.000 -0.755 0.000 1.168 79 F HN 0.858 nan 8.300 nan 0.000 0.459 80 T N -1.325 113.206 114.554 -0.037 0.000 2.831 80 T HA 0.993 5.343 4.350 0.000 0.000 0.287 80 T C -0.162 174.340 174.700 -0.329 0.000 1.070 80 T CA -0.419 61.542 62.100 -0.232 0.000 1.010 80 T CB 2.001 70.761 68.868 -0.180 0.000 1.264 80 T HN 1.091 nan 8.240 nan 0.000 0.532 81 G N -0.589 107.811 108.800 -0.666 0.000 2.564 81 G HA2 0.461 4.421 3.960 0.000 0.000 0.139 81 G HA3 0.461 4.421 3.960 0.000 0.000 0.139 81 G C -2.022 172.501 174.900 -0.629 0.000 1.147 81 G CA -0.486 44.346 45.100 -0.445 0.000 1.031 81 G HN 0.874 nan 8.290 nan 0.000 0.482 82 Q N -0.943 118.676 119.800 -0.302 0.000 2.378 82 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 82 Q C -1.542 174.467 176.000 0.016 0.000 0.978 82 Q CA -0.654 55.069 55.803 -0.134 0.000 0.918 82 Q CB 2.359 30.911 28.738 -0.311 0.000 1.415 82 Q HN 0.966 nan 8.270 nan 0.000 0.409 83 c N 4.860 123.501 118.600 0.069 0.000 2.394 83 c HA 0.673 5.243 4.570 0.000 0.000 0.362 83 c C -0.816 173.183 174.090 -0.151 0.000 1.268 83 c CA -0.190 56.174 56.329 0.058 0.000 1.828 83 c CB -1.060 41.490 42.510 0.066 0.000 2.442 83 c HN 0.626 nan 8.230 nan 0.000 0.549 84 F N 5.416 125.472 119.950 0.177 0.000 2.492 84 F HA 0.690 5.218 4.527 0.000 0.000 0.327 84 F C 0.371 176.247 175.800 0.127 0.000 1.079 84 F CA -0.747 57.334 58.000 0.135 0.000 0.967 84 F CB 1.230 40.301 39.000 0.118 0.000 1.169 84 F HN 0.345 nan 8.300 nan 0.000 0.472 85 I N 1.704 122.453 120.570 0.299 0.000 2.406 85 I HA 0.261 4.431 4.170 0.000 0.000 0.290 85 I C -0.448 175.768 176.117 0.165 0.000 0.999 85 I CA -0.977 60.440 61.300 0.196 0.000 1.124 85 I CB 1.096 39.176 38.000 0.133 0.000 1.289 85 I HN 0.407 nan 8.210 nan 0.000 0.441 86 D N 4.516 124.993 120.400 0.130 0.000 2.474 86 D HA 0.016 4.656 4.640 0.000 0.000 0.232 86 D C 0.587 176.930 176.300 0.072 0.000 1.177 86 D CA 0.260 54.314 54.000 0.089 0.000 0.876 86 D CB 0.602 41.446 40.800 0.073 0.000 1.208 86 D HN 0.259 nan 8.370 nan 0.000 0.464 90 K N 1.844 122.279 120.400 0.058 0.000 2.118 90 K HA 0.634 4.954 4.320 0.000 0.000 0.264 90 K C -0.462 176.211 176.600 0.122 0.000 1.000 90 K CA -0.334 55.995 56.287 0.070 0.000 0.929 90 K CB 1.353 33.889 32.500 0.059 0.000 1.021 90 K HN 0.347 nan 8.250 nan 0.000 0.463 91 E N 1.367 121.651 120.200 0.139 0.000 2.242 91 E HA 0.415 4.765 4.350 0.000 0.000 0.275 91 E C -1.275 175.535 176.600 0.350 0.000 1.002 91 E CA -1.211 55.336 56.400 0.244 0.000 0.841 91 E CB 2.084 31.948 29.700 0.272 0.000 1.109 91 E HN 0.343 nan 8.360 nan 0.000 0.394 92 V N 3.994 124.153 119.914 0.408 0.000 2.653 92 V HA 0.253 4.374 4.120 0.000 0.000 0.298 92 V C -1.679 174.675 176.094 0.434 0.000 1.097 92 V CA -0.638 61.917 62.300 0.426 0.000 0.908 92 V CB 0.913 32.925 31.823 0.317 0.000 1.024 92 V HN 0.593 nan 8.190 nan 0.000 0.435 93 L N 6.942 128.409 121.223 0.406 0.000 2.281 93 L HA 0.606 4.946 4.340 0.000 0.000 0.285 93 L C 0.164 177.331 176.870 0.495 0.000 1.074 93 L CA -0.450 54.627 54.840 0.395 0.000 0.817 93 L CB 0.912 43.102 42.059 0.219 0.000 1.168 93 L HN 0.460 nan 8.230 nan 0.000 0.434 94 K N 3.368 124.057 120.400 0.481 0.000 2.265 94 K HA 0.499 4.819 4.320 0.000 0.000 0.267 94 K C -0.110 176.691 176.600 0.336 0.000 0.994 94 K CA -0.304 56.226 56.287 0.406 0.000 0.860 94 K CB 2.001 34.733 32.500 0.387 0.000 1.099 94 K HN 0.744 nan 8.250 nan 0.000 0.448 95 T N -0.140 114.639 114.554 0.375 0.000 2.901 95 T HA 0.743 5.093 4.350 0.000 0.000 0.293 95 T C -0.012 174.855 174.700 0.279 0.000 1.084 95 T CA -0.975 61.333 62.100 0.346 0.000 1.008 95 T CB 1.666 70.920 68.868 0.645 0.000 1.170 95 T HN 0.366 nan 8.240 nan 0.000 0.509 96 M N 1.690 121.382 119.600 0.155 0.000 2.550 96 M HA 0.584 5.064 4.480 0.000 0.000 0.292 96 M C -1.524 174.737 176.300 -0.065 0.000 1.221 96 M CA -0.718 54.568 55.300 -0.024 0.000 0.873 96 M CB 2.890 35.438 32.600 -0.086 0.000 1.727 96 M HN 0.883 nan 8.290 nan 0.000 0.459 97 W N 1.676 122.859 121.300 -0.195 0.000 3.029 97 W HA 0.811 5.471 4.660 0.000 0.000 0.339 97 W C -2.558 173.804 176.519 -0.261 0.000 1.198 97 W CA -1.013 56.084 57.345 -0.414 0.000 1.148 97 W CB 0.929 29.841 29.460 -0.912 0.000 1.451 97 W HN 0.526 nan 8.180 nan 0.000 0.564 98 L N 3.076 124.397 121.223 0.164 0.000 2.362 98 L HA 0.444 4.784 4.340 0.000 0.000 0.275 98 L C -0.852 176.143 176.870 0.209 0.000 0.998 98 L CA -1.069 53.884 54.840 0.189 0.000 0.820 98 L CB 1.922 44.011 42.059 0.050 0.000 1.270 98 L HN 0.277 nan 8.230 nan 0.000 0.415 99 L N 4.191 125.577 121.223 0.271 0.000 2.277 99 L HA 0.500 4.840 4.340 0.000 0.000 0.284 99 L C -0.143 176.781 176.870 0.089 0.000 1.028 99 L CA -0.206 54.714 54.840 0.132 0.000 0.835 99 L CB 0.946 43.041 42.059 0.059 0.000 1.215 99 L HN 0.535 nan 8.230 nan 0.000 0.425 100 R N 2.952 123.492 120.500 0.066 0.000 2.457 100 R HA 0.791 5.131 4.340 0.000 0.000 0.284 100 R C -0.858 175.454 176.300 0.020 0.000 1.024 100 R CA -0.092 56.027 56.100 0.031 0.000 1.025 100 R CB 1.151 31.463 30.300 0.020 0.000 1.063 100 R HN 0.751 nan 8.270 nan 0.000 0.493 101 S N 1.025 116.718 115.700 -0.013 0.000 2.599 101 S HA 0.460 4.930 4.470 0.000 0.000 0.294 101 S C -0.842 173.737 174.600 -0.035 0.000 1.094 101 S CA -1.021 57.162 58.200 -0.028 0.000 0.931 101 S CB 1.766 64.935 63.200 -0.052 0.000 1.093 101 S HN 0.587 nan 8.310 nan 0.000 0.488 102 S N 1.344 117.024 115.700 -0.033 0.000 2.560 102 S HA 0.386 4.856 4.470 0.000 0.000 0.284 102 S C 0.220 174.789 174.600 -0.053 0.000 1.327 102 S CA -0.605 57.575 58.200 -0.035 0.000 1.055 102 S CB 0.176 63.360 63.200 -0.027 0.000 0.868 102 S HN 0.800 nan 8.310 nan 0.000 0.506 103 V N 1.503 121.383 119.914 -0.056 0.000 2.960 103 V HA 0.553 4.673 4.120 0.000 0.000 0.315 103 V C 0.513 176.581 176.094 -0.044 0.000 1.087 103 V CA -0.955 61.304 62.300 -0.069 0.000 0.982 103 V CB 1.833 33.593 31.823 -0.105 0.000 1.039 103 V HN 0.753 nan 8.190 nan 0.000 0.437 104 N N 1.170 119.847 118.700 -0.039 0.000 2.515 104 N HA 0.084 4.824 4.740 0.000 0.000 0.185 104 N C -0.426 175.075 175.510 -0.015 0.000 1.109 104 N CA 1.049 54.085 53.050 -0.022 0.000 0.903 104 N CB 0.203 38.679 38.487 -0.017 0.000 0.969 104 N HN 0.971 nan 8.380 nan 0.000 0.450 105 D N -0.886 119.503 120.400 -0.019 0.000 2.804 105 D HA 0.142 4.782 4.640 0.000 0.000 0.209 105 D C 0.729 177.029 176.300 0.000 0.000 1.314 105 D CA -0.549 53.448 54.000 -0.004 0.000 0.894 105 D CB 0.937 41.741 40.800 0.006 0.000 1.615 105 D HN -0.181 nan 8.370 nan 0.000 0.571 106 I N 2.784 123.359 120.570 0.009 0.000 2.292 106 I HA -0.297 3.873 4.170 0.000 0.000 0.255 106 I C 1.756 177.906 176.117 0.055 0.000 1.078 106 I CA 2.307 63.621 61.300 0.024 0.000 1.365 106 I CB 0.240 38.255 38.000 0.025 0.000 1.049 106 I HN 0.621 nan 8.210 nan 0.000 0.439 107 G N -1.008 107.829 108.800 0.063 0.000 2.534 107 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 107 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 107 G C 1.189 176.192 174.900 0.172 0.000 1.128 107 G CA 0.761 45.929 45.100 0.113 0.000 0.784 107 G HN 0.394 nan 8.290 nan 0.000 0.542 108 D N -0.224 120.207 120.400 0.051 0.000 2.369 108 D HA 0.025 4.665 4.640 0.000 0.000 0.211 108 D C 1.533 177.677 176.300 -0.260 0.000 1.077 108 D CA -0.028 53.902 54.000 -0.118 0.000 0.842 108 D CB 0.336 41.050 40.800 -0.142 0.000 0.947 108 D HN 0.167 nan 8.370 nan 0.000 0.509 109 D N 1.072 121.432 120.400 -0.066 0.000 2.172 109 D HA -0.206 4.434 4.640 0.000 0.000 0.196 109 D C 2.139 178.397 176.300 -0.069 0.000 0.999 109 D CA 1.209 55.178 54.000 -0.052 0.000 0.856 109 D CB -0.182 40.636 40.800 0.031 0.000 0.934 109 D HN 0.403 nan 8.370 nan 0.000 0.453 110 W N 1.124 122.426 121.300 0.003 0.000 2.364 110 W HA -0.183 4.477 4.660 0.000 0.000 0.281 110 W C 1.015 177.536 176.519 0.004 0.000 1.219 110 W CA 0.927 58.273 57.345 0.002 0.000 1.220 110 W CB -0.764 28.697 29.460 0.001 0.000 1.127 110 W HN 0.063 nan 8.180 nan 0.000 0.556 111 K N 0.839 120.675 120.400 -0.940 0.000 2.444 111 K HA 0.283 4.603 4.320 0.000 0.000 0.193 111 K C 2.208 178.604 176.600 -0.341 0.000 1.024 111 K CA 0.785 56.585 56.287 -0.812 0.000 1.077 111 K CB -0.258 31.599 32.500 -1.072 0.000 0.833 111 K HN 0.070 nan 8.250 nan 0.000 0.517 112 A N 1.137 123.816 122.820 -0.234 0.000 2.167 112 A HA 0.010 4.330 4.320 0.000 0.000 0.214 112 A C 0.543 178.092 177.584 -0.057 0.000 1.151 112 A CA 0.630 52.588 52.037 -0.132 0.000 0.735 112 A CB -0.025 18.915 19.000 -0.101 0.000 0.802 112 A HN 0.165 nan 8.150 nan 0.000 0.467 113 T N -0.172 114.366 114.554 -0.026 0.000 2.812 113 T HA 0.595 4.945 4.350 0.000 0.000 0.282 113 T C -0.550 174.173 174.700 0.039 0.000 0.990 113 T CA -0.439 61.671 62.100 0.016 0.000 0.960 113 T CB 1.703 70.584 68.868 0.021 0.000 0.948 113 T HN 0.306 nan 8.240 nan 0.000 0.438 114 R N 1.235 121.785 120.500 0.084 0.000 2.711 114 R HA 0.828 5.169 4.340 0.000 0.000 0.284 114 R C -1.252 175.121 176.300 0.120 0.000 0.968 114 R CA -0.637 55.537 56.100 0.123 0.000 0.924 114 R CB 1.812 32.239 30.300 0.212 0.000 1.162 114 R HN 0.464 nan 8.270 nan 0.000 0.465 115 V N 2.054 121.918 119.914 -0.083 0.000 2.914 115 V HA 0.991 5.111 4.120 0.000 0.000 0.314 115 V C -0.567 174.927 176.094 -0.999 0.000 1.084 115 V CA 0.080 62.117 62.300 -0.439 0.000 0.963 115 V CB 1.851 33.516 31.823 -0.262 0.000 1.025 115 V HN 0.883 nan 8.190 nan 0.000 0.432 116 G N 3.445 111.138 108.800 -1.845 0.000 2.554 116 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 116 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 116 G C -1.701 172.398 174.900 -1.335 0.000 1.320 116 G CA -0.002 44.132 45.100 -1.610 0.000 0.800 116 G HN 1.294 nan 8.290 nan 0.000 0.481 117 Y N -1.538 118.393 120.300 -0.616 0.000 3.013 117 Y HA 0.861 5.411 4.550 0.000 0.000 0.310 117 Y C -0.269 175.798 175.900 0.278 0.000 1.450 117 Y CA -1.384 56.610 58.100 -0.176 0.000 1.091 117 Y CB 1.546 39.965 38.460 -0.070 0.000 1.373 117 Y HN 0.682 nan 8.280 nan 0.000 0.590 118 N N -0.559 118.349 118.700 0.346 0.000 4.526 118 N HA 0.344 5.084 4.740 0.000 0.000 0.186 118 N C -2.361 173.329 175.510 0.299 0.000 1.053 118 N CA -0.495 52.701 53.050 0.243 0.000 1.091 118 N CB 1.514 40.242 38.487 0.401 0.000 1.605 118 N HN 0.614 nan 8.380 nan 0.000 0.717 119 I N 2.689 123.336 120.570 0.128 0.000 2.406 119 I HA 0.491 4.661 4.170 0.000 0.000 0.290 119 I C -1.035 175.099 176.117 0.028 0.000 0.999 119 I CA -0.400 61.019 61.300 0.199 0.000 1.124 119 I CB 0.940 39.069 38.000 0.214 0.000 1.289 119 I HN 0.347 nan 8.210 nan 0.000 0.441 120 F N 3.321 123.440 119.950 0.281 0.000 2.470 120 F HA 0.626 5.153 4.527 0.000 0.000 0.329 120 F C 0.328 176.375 175.800 0.411 0.000 1.072 120 F CA -0.432 57.749 58.000 0.302 0.000 0.989 120 F CB 2.179 41.305 39.000 0.209 0.000 1.193 120 F HN 0.193 nan 8.300 nan 0.000 0.481 121 T N 1.964 116.885 114.554 0.612 0.000 2.921 121 T HA 0.312 4.662 4.350 0.000 0.000 0.297 121 T C -0.530 174.311 174.700 0.235 0.000 1.013 121 T CA -0.964 61.402 62.100 0.443 0.000 0.990 121 T CB 1.346 70.349 68.868 0.224 0.000 1.023 121 T HN 0.379 nan 8.240 nan 0.000 0.447 122 R N 2.106 122.487 120.500 -0.198 0.000 2.486 122 R HA 0.041 4.381 4.340 0.000 0.000 0.304 122 R C 0.110 176.263 176.300 -0.245 0.000 0.913 122 R CA -0.268 55.481 56.100 -0.585 0.000 1.124 122 R CB 0.044 29.932 30.300 -0.686 0.000 0.891 122 R HN 0.333 nan 8.270 nan 0.000 0.410 123 L N 0.000 121.093 121.223 -0.217 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.774 54.840 -0.109 0.000 0.813 123 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502