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 2idl_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAMIQAVFE RAEDGELRSA EITGHAESGE YGLDVVCASV STLAINFINS DATA SEQUENCE IEKFAGYEPI LELNEDEGGY LMVEIPKDLP SHQREMTQLF FESFFLGMAN DATA SEQUENCE LSENYSEFVQ TRVITE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.602 174.600 0.004 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 -2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 -1 N N 0.839 119.544 118.700 0.009 0.000 2.400 -1 N HA 0.690 5.427 4.740 -0.005 0.000 0.288 -1 N C -0.079 175.442 175.510 0.019 0.000 1.024 -1 N CA -0.152 52.910 53.050 0.019 0.000 0.894 -1 N CB 1.686 40.189 38.487 0.027 0.000 1.173 -1 N HN 0.993 nan 8.380 nan 0.000 0.487 0 A N 1.418 124.253 122.820 0.026 0.000 2.366 0 A HA 0.115 4.431 4.320 -0.005 0.000 0.249 0 A C 1.583 179.203 177.584 0.060 0.000 1.084 0 A CA -0.299 51.759 52.037 0.034 0.000 0.794 0 A CB 0.253 19.284 19.000 0.052 0.000 1.034 0 A HN 0.779 nan 8.150 nan 0.000 0.491 1 M N 1.421 121.068 119.600 0.078 0.000 2.082 1 M HA -0.061 4.415 4.480 -0.005 0.000 0.258 1 M C 0.356 176.726 176.300 0.115 0.000 1.069 1 M CA 1.816 57.176 55.300 0.101 0.000 1.102 1 M CB -0.612 32.070 32.600 0.137 0.000 1.336 1 M HN 0.571 nan 8.290 nan 0.000 0.404 2 I N 1.144 121.795 120.570 0.135 0.000 2.353 2 I HA 0.225 4.392 4.170 -0.005 0.000 0.293 2 I C -0.370 175.812 176.117 0.108 0.000 0.992 2 I CA -0.668 60.715 61.300 0.138 0.000 1.268 2 I CB 1.084 39.173 38.000 0.150 0.000 1.387 2 I HN 0.176 nan 8.210 nan 0.000 0.478 3 Q N 5.133 124.991 119.800 0.098 0.000 2.337 3 Q HA 0.731 5.068 4.340 -0.005 0.000 0.270 3 Q C -1.112 174.916 176.000 0.046 0.000 1.043 3 Q CA -0.750 55.097 55.803 0.073 0.000 0.794 3 Q CB 2.692 31.474 28.738 0.074 0.000 1.281 3 Q HN 0.765 nan 8.270 nan 0.000 0.446 4 A N 2.158 125.005 122.820 0.045 0.000 2.385 4 A HA 0.672 4.988 4.320 -0.005 0.000 0.290 4 A C -0.975 176.645 177.584 0.061 0.000 1.094 4 A CA -0.516 51.527 52.037 0.010 0.000 0.729 4 A CB 1.105 20.145 19.000 0.068 0.000 1.194 4 A HN 0.359 nan 8.150 nan 0.000 0.442 5 V N 2.786 122.672 119.914 -0.045 0.000 2.409 5 V HA 0.500 4.616 4.120 -0.005 0.000 0.291 5 V C -0.991 175.042 176.094 -0.101 0.000 1.020 5 V CA -0.280 62.037 62.300 0.028 0.000 0.848 5 V CB 1.095 32.928 31.823 0.017 0.000 0.990 5 V HN 0.740 nan 8.190 nan 0.000 0.430 6 F N 2.599 122.540 119.950 -0.016 0.000 2.427 6 F HA 0.457 4.984 4.527 -0.001 0.000 0.346 6 F C 0.493 176.214 175.800 -0.131 0.000 1.120 6 F CA -0.366 57.581 58.000 -0.087 0.000 1.033 6 F CB 1.571 40.507 39.000 -0.106 0.000 1.126 6 F HN 0.488 nan 8.300 nan 0.000 0.462 7 E N 4.713 124.903 120.200 -0.017 0.000 2.174 7 E HA 0.374 4.720 4.350 -0.005 0.000 0.282 7 E C -0.734 175.802 176.600 -0.106 0.000 0.992 7 E CA -0.642 55.733 56.400 -0.042 0.000 0.803 7 E CB 0.806 30.497 29.700 -0.016 0.000 1.090 7 E HN 0.595 nan 8.360 nan 0.000 0.396 8 R N 2.485 122.921 120.500 -0.107 0.000 2.494 8 R HA 0.476 4.813 4.340 -0.005 0.000 0.305 8 R C -0.488 175.762 176.300 -0.082 0.000 0.959 8 R CA -0.691 55.329 56.100 -0.133 0.000 0.864 8 R CB 1.920 32.119 30.300 -0.170 0.000 1.159 8 R HN 0.586 nan 8.270 nan 0.000 0.446 9 A N 1.748 124.527 122.820 -0.068 0.000 2.386 9 A HA 0.035 4.352 4.320 -0.005 0.000 0.246 9 A C 0.936 178.491 177.584 -0.048 0.000 1.089 9 A CA -0.087 51.924 52.037 -0.043 0.000 0.790 9 A CB 0.285 19.268 19.000 -0.028 0.000 1.042 9 A HN 0.925 nan 8.150 nan 0.000 0.497 10 E N -0.222 119.957 120.200 -0.035 0.000 2.265 10 E HA -0.200 4.147 4.350 -0.005 0.000 0.196 10 E C 0.556 177.135 176.600 -0.036 0.000 0.996 10 E CA 1.307 57.687 56.400 -0.034 0.000 0.832 10 E CB 0.014 29.700 29.700 -0.024 0.000 0.756 10 E HN 0.806 nan 8.360 nan 0.000 0.491 11 D N -1.503 118.877 120.400 -0.033 0.000 2.340 11 D HA 0.017 4.654 4.640 -0.005 0.000 0.220 11 D C 1.225 177.500 176.300 -0.043 0.000 1.039 11 D CA 0.773 54.754 54.000 -0.032 0.000 0.866 11 D CB 0.394 41.181 40.800 -0.022 0.000 0.913 11 D HN 0.196 nan 8.370 nan 0.000 0.523 12 G N 0.249 109.013 108.800 -0.061 0.000 2.213 12 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.236 12 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.236 12 G C 0.038 174.881 174.900 -0.095 0.000 0.991 12 G CA 0.046 45.094 45.100 -0.085 0.000 0.629 12 G HN 0.516 nan 8.290 nan 0.000 0.517 13 E N 0.557 120.719 120.200 -0.065 0.000 2.376 13 E HA 0.450 4.796 4.350 -0.005 0.000 0.266 13 E C 0.562 177.107 176.600 -0.093 0.000 1.009 13 E CA -0.471 55.900 56.400 -0.048 0.000 0.902 13 E CB 0.228 29.923 29.700 -0.009 0.000 0.972 13 E HN 0.350 nan 8.360 nan 0.000 0.439 14 L N 5.596 126.732 121.223 -0.145 0.000 2.360 14 L HA 0.144 4.481 4.340 -0.005 0.000 0.276 14 L C 1.501 178.281 176.870 -0.149 0.000 1.121 14 L CA -0.260 54.365 54.840 -0.358 0.000 0.845 14 L CB 0.568 42.095 42.059 -0.887 0.000 1.143 14 L HN 0.573 nan 8.230 nan 0.000 0.452 15 R N 1.170 121.614 120.500 -0.093 0.000 2.167 15 R HA 0.224 4.561 4.340 -0.005 0.000 0.201 15 R C 0.214 176.658 176.300 0.241 0.000 1.024 15 R CA 0.457 56.617 56.100 0.099 0.000 1.053 15 R CB 0.500 30.828 30.300 0.045 0.000 0.987 15 R HN 0.738 nan 8.270 nan 0.000 0.493 16 S N -1.097 114.714 115.700 0.185 0.000 2.587 16 S HA 0.750 5.217 4.470 -0.005 0.000 0.269 16 S C -1.622 173.094 174.600 0.193 0.000 1.154 16 S CA -0.671 57.706 58.200 0.294 0.000 0.824 16 S CB 2.165 65.453 63.200 0.146 0.000 1.118 16 S HN 0.182 nan 8.310 nan 0.000 0.462 17 A N 0.688 123.600 122.820 0.153 0.000 2.374 17 A HA 0.812 5.129 4.320 -0.005 0.000 0.305 17 A C -0.859 176.608 177.584 -0.195 0.000 1.053 17 A CA -0.497 51.375 52.037 -0.275 0.000 0.726 17 A CB 1.539 20.245 19.000 -0.490 0.000 1.229 17 A HN 0.866 nan 8.150 nan 0.000 0.431 18 E N 2.633 122.680 120.200 -0.255 0.000 2.155 18 E HA 0.542 4.889 4.350 -0.005 0.000 0.264 18 E C -1.293 175.169 176.600 -0.231 0.000 0.886 18 E CA -0.526 55.744 56.400 -0.216 0.000 0.752 18 E CB 0.845 30.488 29.700 -0.094 0.000 1.133 18 E HN 0.551 nan 8.360 nan 0.000 0.414 19 I N 3.686 124.095 120.570 -0.268 0.000 2.465 19 I HA 0.331 4.498 4.170 -0.005 0.000 0.291 19 I C 0.090 176.182 176.117 -0.041 0.000 1.014 19 I CA -0.688 60.503 61.300 -0.181 0.000 1.093 19 I CB 1.110 38.924 38.000 -0.309 0.000 1.267 19 I HN 0.527 nan 8.210 nan 0.000 0.431 20 T N -0.088 114.536 114.554 0.116 0.000 2.900 20 T HA 0.718 5.065 4.350 -0.005 0.000 0.295 20 T C 0.524 175.379 174.700 0.258 0.000 1.044 20 T CA -0.033 62.206 62.100 0.232 0.000 0.995 20 T CB 2.148 71.133 68.868 0.197 0.000 1.072 20 T HN 1.190 nan 8.240 nan 0.000 0.473 21 G N 1.600 110.513 108.800 0.187 0.000 2.176 21 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.232 21 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.232 21 G C 0.618 175.578 174.900 0.101 0.000 0.986 21 G CA 0.472 45.641 45.100 0.115 0.000 0.643 21 G HN 1.355 nan 8.290 nan 0.000 0.522 22 H N -0.040 119.057 119.070 0.044 0.000 2.539 22 H HA 0.688 5.242 4.556 -0.003 0.000 0.269 22 H C 1.180 176.520 175.328 0.020 0.000 0.980 22 H CA 0.669 56.736 56.048 0.030 0.000 1.152 22 H CB -0.413 29.365 29.762 0.027 0.000 1.407 22 H HN 0.848 nan 8.280 nan 0.000 0.564 23 A N 1.893 124.522 122.820 -0.317 0.000 2.406 23 A HA 0.069 4.386 4.320 -0.005 0.000 0.243 23 A C 0.471 178.010 177.584 -0.075 0.000 1.082 23 A CA -0.451 51.460 52.037 -0.210 0.000 0.786 23 A CB 0.406 19.296 19.000 -0.183 0.000 1.029 23 A HN 0.386 nan 8.150 nan 0.000 0.495 24 E N 0.916 121.085 120.200 -0.051 0.000 2.328 24 E HA 0.173 4.519 4.350 -0.005 0.000 0.265 24 E C -0.316 176.275 176.600 -0.015 0.000 1.057 24 E CA 0.373 56.757 56.400 -0.026 0.000 0.916 24 E CB 0.925 30.612 29.700 -0.023 0.000 0.993 24 E HN 0.467 nan 8.360 nan 0.000 0.446 25 S N 2.296 117.993 115.700 -0.004 0.000 2.701 25 S HA 0.393 4.860 4.470 -0.005 0.000 0.228 25 S C 0.300 174.914 174.600 0.023 0.000 0.948 25 S CA 0.326 58.532 58.200 0.011 0.000 1.129 25 S CB -0.385 62.828 63.200 0.021 0.000 1.352 25 S HN 0.868 nan 8.310 nan 0.000 0.446 26 G N 1.730 110.539 108.800 0.015 0.000 2.525 26 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.248 26 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.248 26 G C -0.575 174.346 174.900 0.035 0.000 1.238 26 G CA 0.020 45.136 45.100 0.026 0.000 0.926 26 G HN 0.532 nan 8.290 nan 0.000 0.574 27 E N -1.324 118.917 120.200 0.068 0.000 2.285 27 E HA 0.507 4.854 4.350 -0.005 0.000 0.254 27 E C -0.204 176.503 176.600 0.177 0.000 1.011 27 E CA -0.737 55.720 56.400 0.096 0.000 0.873 27 E CB 1.069 30.794 29.700 0.041 0.000 1.229 27 E HN 0.985 nan 8.360 nan 0.000 0.422 28 Y N -0.246 120.077 120.300 0.038 0.000 2.976 28 Y HA -0.339 4.208 4.550 -0.005 0.000 0.184 28 Y C 0.662 176.625 175.900 0.105 0.000 1.493 28 Y CA 1.816 59.957 58.100 0.067 0.000 0.851 28 Y CB -1.078 37.432 38.460 0.084 0.000 1.355 28 Y HN 0.788 nan 8.280 nan 0.000 0.382 29 G N 0.439 109.115 108.800 -0.208 0.000 2.397 29 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.211 29 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.211 29 G C 0.616 175.111 174.900 -0.676 0.000 1.077 29 G CA 0.166 45.034 45.100 -0.386 0.000 0.649 29 G HN 0.801 nan 8.290 nan 0.000 0.511 30 L N 1.575 122.607 121.223 -0.319 0.000 2.027 30 L HA 0.206 4.543 4.340 -0.005 0.000 0.206 30 L C 2.247 178.976 176.870 -0.235 0.000 1.074 30 L CA 3.033 57.715 54.840 -0.263 0.000 0.745 30 L CB -0.613 41.494 42.059 0.079 0.000 0.898 30 L HN 0.283 nan 8.230 nan 0.000 0.433 31 D N -0.589 119.719 120.400 -0.153 0.000 2.116 31 D HA -0.181 4.455 4.640 -0.005 0.000 0.193 31 D C 2.295 178.498 176.300 -0.163 0.000 0.998 31 D CA 2.095 56.025 54.000 -0.118 0.000 0.836 31 D CB -0.270 40.483 40.800 -0.079 0.000 0.951 31 D HN 0.408 nan 8.370 nan 0.000 0.449 32 V N -1.312 118.463 119.914 -0.231 0.000 2.515 32 V HA -0.136 3.981 4.120 -0.005 0.000 0.250 32 V C 2.359 178.263 176.094 -0.317 0.000 1.058 32 V CA 1.070 63.220 62.300 -0.249 0.000 1.064 32 V CB -0.850 30.817 31.823 -0.260 0.000 0.675 32 V HN 0.012 nan 8.190 nan 0.000 0.461 33 V N -0.383 119.275 119.914 -0.426 0.000 2.379 33 V HA -0.193 3.923 4.120 -0.005 0.000 0.245 33 V C 2.848 178.828 176.094 -0.191 0.000 1.044 33 V CA 2.041 64.094 62.300 -0.410 0.000 1.036 33 V CB -0.916 30.601 31.823 -0.510 0.000 0.664 33 V HN 0.662 nan 8.190 nan 0.000 0.453 34 C N 0.646 119.868 119.300 -0.130 0.000 2.413 34 C HA -0.158 4.298 4.460 -0.005 0.000 0.276 34 C C 3.147 178.127 174.990 -0.017 0.000 1.248 34 C CA 1.023 60.029 59.018 -0.021 0.000 1.742 34 C CB -1.362 26.375 27.740 -0.006 0.000 2.017 34 C HN 0.631 nan 8.230 nan 0.000 0.481 35 A N 0.243 123.025 122.820 -0.064 0.000 1.933 35 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 35 A C 2.252 179.804 177.584 -0.053 0.000 1.175 35 A CA 2.358 54.364 52.037 -0.053 0.000 0.628 35 A CB -0.710 18.246 19.000 -0.073 0.000 0.814 35 A HN 0.584 nan 8.150 nan 0.000 0.444 36 S N -0.484 115.162 115.700 -0.089 0.000 2.368 36 S HA -0.105 4.362 4.470 -0.005 0.000 0.224 36 S C 1.900 176.486 174.600 -0.024 0.000 1.029 36 S CA 1.335 59.489 58.200 -0.075 0.000 0.988 36 S CB -0.463 62.654 63.200 -0.137 0.000 0.838 36 S HN 0.344 nan 8.310 nan 0.000 0.462 37 V N 2.676 122.584 119.914 -0.011 0.000 2.295 37 V HA -0.183 3.934 4.120 -0.005 0.000 0.246 37 V C 2.738 178.847 176.094 0.024 0.000 1.049 37 V CA 2.007 64.328 62.300 0.035 0.000 1.024 37 V CB -1.140 30.704 31.823 0.035 0.000 0.648 37 V HN 0.694 nan 8.190 nan 0.000 0.447 38 S N -0.632 115.084 115.700 0.028 0.000 2.382 38 S HA -0.224 4.243 4.470 -0.005 0.000 0.228 38 S C 1.940 176.528 174.600 -0.020 0.000 1.027 38 S CA 1.906 60.126 58.200 0.033 0.000 0.991 38 S CB -0.839 62.411 63.200 0.084 0.000 0.823 38 S HN 0.563 nan 8.310 nan 0.000 0.469 39 T N 3.071 117.611 114.554 -0.023 0.000 2.708 39 T HA 0.095 4.442 4.350 -0.005 0.000 0.266 39 T C 1.737 176.400 174.700 -0.063 0.000 1.037 39 T CA 1.529 63.605 62.100 -0.041 0.000 1.146 39 T CB -0.564 68.285 68.868 -0.032 0.000 0.865 39 T HN 0.311 nan 8.240 nan 0.000 0.435 40 L N 0.641 121.842 121.223 -0.036 0.000 2.046 40 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 40 L C 3.028 179.688 176.870 -0.351 0.000 1.077 40 L CA 1.322 56.126 54.840 -0.059 0.000 0.747 40 L CB -0.652 41.501 42.059 0.156 0.000 0.896 40 L HN 0.246 nan 8.230 nan 0.000 0.432 41 A N 0.061 122.688 122.820 -0.321 0.000 1.873 41 A HA -0.147 4.170 4.320 -0.005 0.000 0.215 41 A C 2.170 179.564 177.584 -0.317 0.000 1.186 41 A CA 1.265 52.996 52.037 -0.508 0.000 0.616 41 A CB -0.445 18.448 19.000 -0.178 0.000 0.823 41 A HN 0.264 nan 8.150 nan 0.000 0.442 42 I N 0.488 120.945 120.570 -0.189 0.000 2.315 42 I HA -0.189 3.978 4.170 -0.005 0.000 0.248 42 I C 2.244 178.248 176.117 -0.188 0.000 1.117 42 I CA 1.333 62.540 61.300 -0.155 0.000 1.404 42 I CB -1.423 36.519 38.000 -0.097 0.000 1.071 42 I HN 0.512 nan 8.210 nan 0.000 0.419 43 N N 0.583 119.176 118.700 -0.177 0.000 2.244 43 N HA -0.208 4.529 4.740 -0.005 0.000 0.183 43 N C 2.067 177.438 175.510 -0.232 0.000 1.016 43 N CA 0.711 53.654 53.050 -0.178 0.000 0.866 43 N CB 0.016 38.432 38.487 -0.118 0.000 0.980 43 N HN 0.155 nan 8.380 nan 0.000 0.430 44 F N 2.188 121.875 119.950 -0.438 0.000 2.069 44 F HA -0.119 4.402 4.527 -0.010 0.000 0.298 44 F C 2.058 177.617 175.800 -0.401 0.000 1.113 44 F CA 1.275 58.990 58.000 -0.476 0.000 1.214 44 F CB -0.605 37.914 39.000 -0.801 0.000 0.978 44 F HN -0.039 nan 8.300 nan 0.000 0.474 45 I N 0.471 120.692 120.570 -0.583 0.000 2.179 45 I HA -0.349 3.818 4.170 -0.005 0.000 0.242 45 I C 2.109 177.931 176.117 -0.493 0.000 1.088 45 I CA 1.476 62.422 61.300 -0.590 0.000 1.357 45 I CB -0.696 37.103 38.000 -0.335 0.000 1.051 45 I HN 0.168 nan 8.210 nan 0.000 0.409 46 N N 0.436 118.908 118.700 -0.380 0.000 2.223 46 N HA -0.126 4.611 4.740 -0.005 0.000 0.185 46 N C 2.005 177.263 175.510 -0.419 0.000 1.016 46 N CA 1.356 54.200 53.050 -0.342 0.000 0.863 46 N CB -0.289 38.043 38.487 -0.258 0.000 0.983 46 N HN 0.226 nan 8.380 nan 0.000 0.429 47 S N 0.848 116.265 115.700 -0.471 0.000 2.371 47 S HA 0.081 4.548 4.470 -0.005 0.000 0.224 47 S C 2.074 176.411 174.600 -0.438 0.000 1.029 47 S CA 0.378 58.262 58.200 -0.528 0.000 0.978 47 S CB -0.040 62.571 63.200 -0.981 0.000 0.833 47 S HN 0.259 nan 8.310 nan 0.000 0.466 48 I N 1.779 122.049 120.570 -0.499 0.000 2.127 48 I HA -0.233 3.933 4.170 -0.005 0.000 0.241 48 I C 2.551 178.408 176.117 -0.434 0.000 1.075 48 I CA 1.422 62.489 61.300 -0.390 0.000 1.334 48 I CB -0.420 37.172 38.000 -0.679 0.000 1.040 48 I HN 0.353 nan 8.210 nan 0.000 0.405 49 E N 0.526 120.443 120.200 -0.471 0.000 2.077 49 E HA -0.278 4.068 4.350 -0.005 0.000 0.193 49 E C 2.135 178.541 176.600 -0.323 0.000 0.989 49 E CA 1.247 57.411 56.400 -0.392 0.000 0.800 49 E CB -0.059 29.441 29.700 -0.335 0.000 0.746 49 E HN 0.389 nan 8.360 nan 0.000 0.452 50 K N 0.047 120.187 120.400 -0.433 0.000 2.044 50 K HA -0.074 4.243 4.320 -0.005 0.000 0.204 50 K C 1.652 177.960 176.600 -0.485 0.000 1.049 50 K CA 1.050 56.993 56.287 -0.574 0.000 0.945 50 K CB 0.068 31.978 32.500 -0.984 0.000 0.724 50 K HN -0.029 nan 8.250 nan 0.000 0.440 51 F N -0.041 119.905 119.950 -0.005 0.000 2.317 51 F HA 0.285 4.811 4.527 -0.001 0.000 0.290 51 F C 2.215 178.113 175.800 0.164 0.000 1.075 51 F CA 0.560 58.633 58.000 0.122 0.000 1.380 51 F CB -0.541 38.618 39.000 0.266 0.000 1.093 51 F HN 0.054 nan 8.300 nan 0.000 0.524 52 A N -0.186 122.811 122.820 0.296 0.000 2.016 52 A HA 0.376 4.693 4.320 -0.005 0.000 0.217 52 A C 1.980 179.685 177.584 0.202 0.000 1.162 52 A CA 0.991 53.176 52.037 0.247 0.000 0.662 52 A CB -1.188 17.956 19.000 0.239 0.000 0.812 52 A HN 0.653 nan 8.150 nan 0.000 0.450 53 G N -1.842 106.993 108.800 0.059 0.000 2.160 53 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.244 53 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.244 53 G C -0.073 174.898 174.900 0.118 0.000 1.022 53 G CA 0.747 45.888 45.100 0.068 0.000 0.741 53 G HN 1.713 nan 8.290 nan 0.000 0.508 54 Y N -2.264 118.019 120.300 -0.028 0.000 2.644 54 Y HA 0.821 5.365 4.550 -0.010 0.000 0.338 54 Y C -0.479 175.384 175.900 -0.061 0.000 1.119 54 Y CA -1.958 56.120 58.100 -0.036 0.000 1.060 54 Y CB 0.893 39.334 38.460 -0.031 0.000 1.294 54 Y HN 0.042 nan 8.280 nan 0.000 0.472 55 E N 3.711 123.925 120.200 0.024 0.000 2.151 55 E HA 0.425 4.772 4.350 -0.005 0.000 0.275 55 E C -2.600 174.055 176.600 0.092 0.000 0.936 55 E CA -2.106 54.246 56.400 -0.081 0.000 0.777 55 E CB 1.333 31.014 29.700 -0.031 0.000 1.108 55 E HN 0.450 nan 8.360 nan 0.000 0.401 56 P HA 0.174 nan 4.420 nan 0.000 0.276 56 P C -0.337 177.010 177.300 0.077 0.000 1.261 56 P CA -0.430 62.745 63.100 0.125 0.000 0.800 56 P CB 0.889 32.585 31.700 -0.006 0.000 1.066 57 I N 0.614 121.246 120.570 0.104 0.000 2.471 57 I HA 0.142 4.309 4.170 -0.005 0.000 0.286 57 I C 0.375 176.534 176.117 0.070 0.000 1.079 57 I CA -0.108 61.240 61.300 0.081 0.000 1.398 57 I CB 0.220 38.274 38.000 0.090 0.000 1.403 57 I HN 0.154 nan 8.210 nan 0.000 0.530 58 L N 7.386 128.643 121.223 0.056 0.000 2.431 58 L HA 0.511 4.848 4.340 -0.005 0.000 0.266 58 L C -0.799 176.118 176.870 0.079 0.000 0.978 58 L CA -0.306 54.566 54.840 0.053 0.000 0.822 58 L CB 1.949 44.018 42.059 0.016 0.000 1.310 58 L HN 0.619 nan 8.230 nan 0.000 0.409 59 E N 4.564 124.834 120.200 0.117 0.000 2.246 59 E HA 0.666 5.013 4.350 -0.005 0.000 0.266 59 E C -1.986 174.750 176.600 0.227 0.000 0.880 59 E CA -0.505 56.001 56.400 0.177 0.000 0.762 59 E CB 1.492 31.342 29.700 0.249 0.000 1.180 59 E HN 0.662 nan 8.360 nan 0.000 0.416 60 L N 3.633 124.972 121.223 0.194 0.000 2.409 60 L HA 0.605 4.941 4.340 -0.005 0.000 0.262 60 L C -0.949 176.024 176.870 0.171 0.000 0.992 60 L CA -0.967 53.985 54.840 0.187 0.000 0.817 60 L CB 2.362 44.481 42.059 0.099 0.000 1.350 60 L HN 0.498 nan 8.230 nan 0.000 0.411 61 N N 0.791 119.598 118.700 0.178 0.000 2.718 61 N HA 0.104 4.841 4.740 -0.005 0.000 0.260 61 N C -0.219 175.333 175.510 0.071 0.000 1.089 61 N CA -0.334 52.778 53.050 0.105 0.000 1.021 61 N CB 1.676 40.217 38.487 0.089 0.000 1.618 61 N HN 0.535 nan 8.380 nan 0.000 0.554 62 E N 1.011 121.223 120.200 0.020 0.000 2.516 62 E HA -0.105 4.242 4.350 -0.005 0.000 0.199 62 E C 0.527 177.114 176.600 -0.021 0.000 1.069 62 E CA 0.256 56.642 56.400 -0.024 0.000 0.876 62 E CB 0.502 30.183 29.700 -0.031 0.000 0.843 62 E HN 0.647 nan 8.360 nan 0.000 0.530 63 D N 1.968 122.368 120.400 0.000 0.000 2.083 63 D HA -0.145 4.491 4.640 -0.005 0.000 0.199 63 D C 0.183 176.482 176.300 -0.001 0.000 0.980 63 D CA 0.885 54.883 54.000 -0.002 0.000 0.851 63 D CB 0.233 41.029 40.800 -0.007 0.000 0.997 63 D HN 0.039 nan 8.370 nan 0.000 0.449 64 E N -0.619 119.585 120.200 0.008 0.000 2.515 64 E HA 0.380 4.727 4.350 -0.005 0.000 0.315 64 E C 0.612 177.222 176.600 0.017 0.000 1.523 64 E CA 0.366 56.773 56.400 0.012 0.000 1.704 64 E CB -0.087 29.620 29.700 0.013 0.000 1.395 64 E HN 0.479 nan 8.360 nan 0.000 0.490 65 G N 0.440 109.238 108.800 -0.003 0.000 2.176 65 G HA2 -0.161 3.795 3.960 -0.005 0.000 0.253 65 G HA3 -0.161 3.795 3.960 -0.005 0.000 0.253 65 G C 0.556 175.411 174.900 -0.076 0.000 0.979 65 G CA -0.121 44.968 45.100 -0.017 0.000 0.641 65 G HN 1.046 nan 8.290 nan 0.000 0.530 66 G N -1.526 107.228 108.800 -0.077 0.000 2.911 66 G HA2 0.373 4.330 3.960 -0.005 0.000 0.686 66 G HA3 0.373 4.330 3.960 -0.005 0.000 0.686 66 G C -0.859 174.052 174.900 0.019 0.000 1.136 66 G CA 0.060 45.037 45.100 -0.204 0.000 0.764 66 G HN 1.895 nan 8.290 nan 0.000 0.626 67 Y N 2.149 122.451 120.300 0.004 0.000 2.396 67 Y HA 0.743 5.291 4.550 -0.004 0.000 0.332 67 Y C -0.888 175.129 175.900 0.194 0.000 1.034 67 Y CA -1.160 57.020 58.100 0.134 0.000 1.057 67 Y CB 1.845 40.344 38.460 0.065 0.000 1.220 67 Y HN 1.042 nan 8.280 nan 0.000 0.440 68 L N 8.114 129.078 121.223 -0.431 0.000 2.470 68 L HA 0.630 4.967 4.340 -0.005 0.000 0.268 68 L C -1.982 174.593 176.870 -0.491 0.000 0.964 68 L CA -0.613 54.070 54.840 -0.262 0.000 0.839 68 L CB 1.629 43.653 42.059 -0.059 0.000 1.276 68 L HN 0.764 nan 8.230 nan 0.000 0.403 69 M N 6.286 125.732 119.600 -0.257 0.000 2.197 69 M HA 0.435 4.912 4.480 -0.005 0.000 0.301 69 M C -2.181 174.137 176.300 0.030 0.000 0.987 69 M CA -0.495 54.742 55.300 -0.106 0.000 0.921 69 M CB 1.759 34.389 32.600 0.049 0.000 1.569 69 M HN 0.440 nan 8.290 nan 0.000 0.431 70 V N 5.901 125.858 119.914 0.070 0.000 2.448 70 V HA 0.633 4.750 4.120 -0.005 0.000 0.295 70 V C -1.136 175.077 176.094 0.199 0.000 1.025 70 V CA -0.214 62.164 62.300 0.130 0.000 0.859 70 V CB 1.907 33.833 31.823 0.171 0.000 0.988 70 V HN 0.986 nan 8.190 nan 0.000 0.431 71 E N 6.106 126.416 120.200 0.183 0.000 2.272 71 E HA 0.471 4.817 4.350 -0.005 0.000 0.269 71 E C -1.376 175.357 176.600 0.222 0.000 0.877 71 E CA -0.892 55.632 56.400 0.208 0.000 0.755 71 E CB 1.757 31.544 29.700 0.145 0.000 1.192 71 E HN 0.625 nan 8.360 nan 0.000 0.422 72 I N 4.807 125.538 120.570 0.270 0.000 2.371 72 I HA 0.267 4.434 4.170 -0.005 0.000 0.290 72 I C -2.053 174.144 176.117 0.133 0.000 1.028 72 I CA -2.731 58.721 61.300 0.254 0.000 1.345 72 I CB 0.166 38.358 38.000 0.319 0.000 1.407 72 I HN 0.448 nan 8.210 nan 0.000 0.501 73 P HA 0.073 nan 4.420 nan 0.000 0.267 73 P C -0.300 176.982 177.300 -0.029 0.000 1.200 73 P CA -0.074 63.024 63.100 -0.003 0.000 0.772 73 P CB 0.527 32.179 31.700 -0.081 0.000 0.855 74 K N 1.841 122.232 120.400 -0.014 0.000 2.219 74 K HA 0.083 4.400 4.320 -0.005 0.000 0.258 74 K C 0.200 176.772 176.600 -0.046 0.000 1.008 74 K CA -0.181 56.095 56.287 -0.018 0.000 0.928 74 K CB 0.108 32.606 32.500 -0.003 0.000 0.983 74 K HN 0.502 nan 8.250 nan 0.000 0.484 75 D N 0.526 120.901 120.400 -0.042 0.000 2.907 75 D HA -0.184 4.453 4.640 -0.005 0.000 0.226 75 D C -0.466 175.786 176.300 -0.079 0.000 1.141 75 D CA 0.737 54.709 54.000 -0.046 0.000 0.779 75 D CB -1.254 39.526 40.800 -0.033 0.000 1.095 75 D HN 0.374 nan 8.370 nan 0.000 0.430 76 L N 0.862 122.014 121.223 -0.119 0.000 2.461 76 L HA 0.203 4.540 4.340 -0.005 0.000 0.272 76 L C -1.243 175.552 176.870 -0.125 0.000 1.197 76 L CA -1.138 53.589 54.840 -0.188 0.000 0.836 76 L CB 0.128 42.019 42.059 -0.280 0.000 1.105 76 L HN -0.162 nan 8.230 nan 0.000 0.477 77 P HA 0.065 nan 4.420 nan 0.000 0.269 77 P C 0.216 177.472 177.300 -0.073 0.000 1.215 77 P CA -0.246 62.819 63.100 -0.059 0.000 0.780 77 P CB 0.830 32.526 31.700 -0.006 0.000 0.898 78 S N 1.210 116.918 115.700 0.013 0.000 2.365 78 S HA -0.235 4.232 4.470 -0.005 0.000 0.225 78 S C 1.821 176.444 174.600 0.038 0.000 1.039 78 S CA 1.719 59.935 58.200 0.027 0.000 1.033 78 S CB -1.254 61.979 63.200 0.054 0.000 0.887 78 S HN 0.728 nan 8.310 nan 0.000 0.447 79 H N 1.357 120.443 119.070 0.027 0.000 2.387 79 H HA -0.008 4.544 4.556 -0.008 0.000 0.299 79 H C 1.757 177.127 175.328 0.070 0.000 1.090 79 H CA 1.540 57.612 56.048 0.040 0.000 1.332 79 H CB -0.629 29.159 29.762 0.044 0.000 1.386 79 H HN 0.491 nan 8.280 nan 0.000 0.516 80 Q N 0.684 120.157 119.800 -0.545 0.000 2.119 80 Q HA -0.031 4.306 4.340 -0.005 0.000 0.201 80 Q C 2.637 178.625 176.000 -0.020 0.000 0.972 80 Q CA 0.743 56.402 55.803 -0.241 0.000 0.847 80 Q CB 0.069 28.610 28.738 -0.328 0.000 0.903 80 Q HN 0.495 nan 8.270 nan 0.000 0.433 81 R N 0.893 121.357 120.500 -0.060 0.000 2.080 81 R HA -0.156 4.181 4.340 -0.005 0.000 0.236 81 R C 2.108 178.443 176.300 0.058 0.000 1.137 81 R CA 1.539 57.649 56.100 0.016 0.000 0.943 81 R CB -0.112 30.187 30.300 -0.002 0.000 0.846 81 R HN 0.351 nan 8.270 nan 0.000 0.431 82 E N 0.155 120.374 120.200 0.031 0.000 2.072 82 E HA -0.150 4.197 4.350 -0.005 0.000 0.191 82 E C 2.124 178.713 176.600 -0.017 0.000 0.985 82 E CA 1.164 57.577 56.400 0.021 0.000 0.801 82 E CB -0.010 29.702 29.700 0.020 0.000 0.750 82 E HN 0.309 nan 8.360 nan 0.000 0.452 83 M N 0.334 119.918 119.600 -0.027 0.000 2.099 83 M HA -0.134 4.343 4.480 -0.005 0.000 0.262 83 M C 2.418 178.623 176.300 -0.158 0.000 1.067 83 M CA 1.335 56.528 55.300 -0.179 0.000 1.124 83 M CB -0.438 32.138 32.600 -0.041 0.000 1.353 83 M HN 0.078 nan 8.290 nan 0.000 0.410 84 T N 0.255 114.894 114.554 0.142 0.000 2.684 84 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 84 T C 1.863 176.804 174.700 0.402 0.000 1.036 84 T CA 1.159 63.462 62.100 0.339 0.000 1.148 84 T CB -0.229 68.877 68.868 0.397 0.000 0.863 84 T HN 0.352 nan 8.240 nan 0.000 0.436 85 Q N 0.219 120.177 119.800 0.265 0.000 2.224 85 Q HA 0.075 4.412 4.340 -0.005 0.000 0.203 85 Q C 2.355 178.478 176.000 0.206 0.000 0.970 85 Q CA 0.680 56.644 55.803 0.267 0.000 0.865 85 Q CB -0.592 28.230 28.738 0.140 0.000 0.922 85 Q HN 0.384 nan 8.270 nan 0.000 0.445 86 L N -0.162 121.093 121.223 0.053 0.000 2.005 86 L HA -0.119 4.218 4.340 -0.005 0.000 0.207 86 L C 1.930 178.882 176.870 0.136 0.000 1.072 86 L CA 1.589 56.417 54.840 -0.021 0.000 0.744 86 L CB -0.625 41.288 42.059 -0.244 0.000 0.895 86 L HN 0.008 nan 8.230 nan 0.000 0.433 87 F N -1.390 118.739 119.950 0.298 0.000 2.171 87 F HA -0.194 4.340 4.527 0.012 0.000 0.300 87 F C 2.389 178.497 175.800 0.513 0.000 1.090 87 F CA 1.153 59.384 58.000 0.385 0.000 1.293 87 F CB -1.231 38.008 39.000 0.398 0.000 1.013 87 F HN 0.052 nan 8.300 nan 0.000 0.486 88 F N 0.792 121.101 119.950 0.598 0.000 2.146 88 F HA -0.171 4.350 4.527 -0.010 0.000 0.298 88 F C 2.423 178.339 175.800 0.194 0.000 1.096 88 F CA 0.713 58.895 58.000 0.304 0.000 1.275 88 F CB 0.039 39.241 39.000 0.337 0.000 1.008 88 F HN -0.126 nan 8.300 nan 0.000 0.480 89 E N -0.442 119.986 120.200 0.379 0.000 2.110 89 E HA -0.219 4.127 4.350 -0.005 0.000 0.193 89 E C 2.218 178.956 176.600 0.230 0.000 0.988 89 E CA 1.207 57.729 56.400 0.204 0.000 0.804 89 E CB -0.601 29.169 29.700 0.116 0.000 0.745 89 E HN 0.257 nan 8.360 nan 0.000 0.458 90 S N 0.217 116.084 115.700 0.279 0.000 2.368 90 S HA -0.133 4.334 4.470 -0.005 0.000 0.224 90 S C 1.720 176.488 174.600 0.279 0.000 1.029 90 S CA 0.662 59.013 58.200 0.250 0.000 0.988 90 S CB -0.279 63.095 63.200 0.289 0.000 0.838 90 S HN 0.238 nan 8.310 nan 0.000 0.462 91 F N 1.800 121.833 119.950 0.139 0.000 2.095 91 F HA -0.045 4.476 4.527 -0.010 0.000 0.298 91 F C 1.786 177.603 175.800 0.028 0.000 1.104 91 F CA 1.253 59.299 58.000 0.077 0.000 1.232 91 F CB -1.371 37.567 39.000 -0.104 0.000 0.987 91 F HN 0.375 nan 8.300 nan 0.000 0.475 92 F N 0.403 120.171 119.950 -0.303 0.000 2.095 92 F HA -0.192 4.330 4.527 -0.008 0.000 0.298 92 F C 2.176 177.705 175.800 -0.451 0.000 1.104 92 F CA 1.746 59.192 58.000 -0.923 0.000 1.232 92 F CB -0.866 37.562 39.000 -0.953 0.000 0.987 92 F HN 0.060 nan 8.300 nan 0.000 0.475 93 L N 0.828 121.939 121.223 -0.186 0.000 2.012 93 L HA -0.037 4.299 4.340 -0.005 0.000 0.210 93 L C 2.519 179.269 176.870 -0.200 0.000 1.073 93 L CA 2.300 57.036 54.840 -0.174 0.000 0.748 93 L CB -1.615 40.450 42.059 0.010 0.000 0.891 93 L HN 0.239 nan 8.230 nan 0.000 0.431 94 G N -0.851 107.902 108.800 -0.080 0.000 2.440 94 G HA2 -0.277 3.679 3.960 -0.005 0.000 0.218 94 G HA3 -0.277 3.679 3.960 -0.005 0.000 0.218 94 G C 1.464 176.316 174.900 -0.080 0.000 1.154 94 G CA 1.159 46.249 45.100 -0.017 0.000 0.767 94 G HN 0.331 nan 8.290 nan 0.000 0.552 95 M N 0.990 120.480 119.600 -0.184 0.000 2.156 95 M HA 0.125 4.602 4.480 -0.005 0.000 0.264 95 M C 3.058 179.174 176.300 -0.308 0.000 1.067 95 M CA 1.184 56.363 55.300 -0.202 0.000 1.131 95 M CB -1.266 31.209 32.600 -0.208 0.000 1.368 95 M HN 0.314 nan 8.290 nan 0.000 0.416 96 A N 1.063 123.523 122.820 -0.599 0.000 1.908 96 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 96 A C 2.019 179.466 177.584 -0.228 0.000 1.181 96 A CA 1.926 53.653 52.037 -0.518 0.000 0.627 96 A CB -0.783 17.762 19.000 -0.759 0.000 0.818 96 A HN 0.480 nan 8.150 nan 0.000 0.445 97 N N 0.025 118.625 118.700 -0.168 0.000 2.188 97 N HA -0.047 4.690 4.740 -0.005 0.000 0.184 97 N C 1.648 177.170 175.510 0.020 0.000 1.018 97 N CA 1.141 54.156 53.050 -0.058 0.000 0.858 97 N CB -0.494 37.974 38.487 -0.033 0.000 0.989 97 N HN 0.509 nan 8.380 nan 0.000 0.426 98 L N 0.489 121.734 121.223 0.038 0.000 2.079 98 L HA -0.121 4.216 4.340 -0.005 0.000 0.210 98 L C 2.035 179.004 176.870 0.165 0.000 1.081 98 L CA 0.936 55.866 54.840 0.151 0.000 0.752 98 L CB -0.314 41.790 42.059 0.075 0.000 0.896 98 L HN 0.088 nan 8.230 nan 0.000 0.433 99 S N -0.889 114.841 115.700 0.051 0.000 2.428 99 S HA -0.158 4.309 4.470 -0.005 0.000 0.230 99 S C 1.790 176.408 174.600 0.031 0.000 1.014 99 S CA 0.971 59.199 58.200 0.047 0.000 0.957 99 S CB -0.015 63.177 63.200 -0.013 0.000 0.784 99 S HN 0.358 nan 8.310 nan 0.000 0.499 100 E N 2.339 122.540 120.200 0.002 0.000 2.076 100 E HA 0.002 4.349 4.350 -0.005 0.000 0.190 100 E C 1.513 178.090 176.600 -0.039 0.000 0.979 100 E CA 1.094 57.482 56.400 -0.020 0.000 0.807 100 E CB -0.081 29.598 29.700 -0.035 0.000 0.761 100 E HN 0.298 nan 8.360 nan 0.000 0.454 101 N N -1.013 117.660 118.700 -0.044 0.000 2.388 101 N HA -0.020 4.717 4.740 -0.005 0.000 0.176 101 N C -0.236 174.976 175.510 -0.496 0.000 1.062 101 N CA 0.471 53.379 53.050 -0.238 0.000 0.895 101 N CB 0.371 38.719 38.487 -0.232 0.000 1.018 101 N HN 0.205 nan 8.380 nan 0.000 0.456 102 Y N 0.276 120.623 120.300 0.079 0.000 2.578 102 Y HA 0.186 4.732 4.550 -0.007 0.000 0.317 102 Y C 1.410 177.419 175.900 0.181 0.000 0.940 102 Y CA -0.622 57.590 58.100 0.187 0.000 1.174 102 Y CB 0.212 38.789 38.460 0.195 0.000 1.198 102 Y HN -0.021 nan 8.280 nan 0.000 0.597 103 S N -0.717 115.067 115.700 0.139 0.000 2.469 103 S HA -0.211 4.256 4.470 -0.005 0.000 0.238 103 S C 1.610 176.225 174.600 0.025 0.000 0.998 103 S CA 1.471 59.715 58.200 0.072 0.000 0.957 103 S CB -0.047 63.162 63.200 0.014 0.000 0.764 103 S HN 0.671 nan 8.310 nan 0.000 0.514 104 E N 0.187 120.360 120.200 -0.044 0.000 2.481 104 E HA -0.007 4.340 4.350 -0.005 0.000 0.195 104 E C 0.757 177.136 176.600 -0.367 0.000 1.047 104 E CA 0.388 56.644 56.400 -0.240 0.000 0.867 104 E CB -0.379 29.094 29.700 -0.378 0.000 0.858 104 E HN 0.658 nan 8.360 nan 0.000 0.513 105 F N 0.491 120.495 119.950 0.089 0.000 2.602 105 F HA 0.268 4.791 4.527 -0.006 0.000 0.284 105 F C 0.837 176.677 175.800 0.066 0.000 1.111 105 F CA -0.087 57.960 58.000 0.079 0.000 1.405 105 F CB 1.069 40.120 39.000 0.084 0.000 1.121 105 F HN -0.154 nan 8.300 nan 0.000 0.603 106 V N 0.475 120.532 119.914 0.237 0.000 2.808 106 V HA 0.516 4.632 4.120 -0.005 0.000 0.308 106 V C -1.513 174.640 176.094 0.098 0.000 1.099 106 V CA -0.313 62.078 62.300 0.153 0.000 0.920 106 V CB 2.125 34.033 31.823 0.142 0.000 1.014 106 V HN 0.091 nan 8.190 nan 0.000 0.425 107 Q N 3.005 122.849 119.800 0.074 0.000 2.340 107 Q HA 0.666 5.003 4.340 -0.005 0.000 0.268 107 Q C -1.215 174.818 176.000 0.055 0.000 1.031 107 Q CA -0.521 55.314 55.803 0.053 0.000 0.804 107 Q CB 2.520 31.287 28.738 0.049 0.000 1.286 107 Q HN 0.788 nan 8.270 nan 0.000 0.448 108 T N 2.802 117.379 114.554 0.038 0.000 2.841 108 T HA 0.597 4.944 4.350 -0.005 0.000 0.285 108 T C -0.665 174.092 174.700 0.096 0.000 0.991 108 T CA -0.684 61.451 62.100 0.059 0.000 0.966 108 T CB 0.988 69.811 68.868 -0.074 0.000 0.962 108 T HN 0.382 nan 8.240 nan 0.000 0.438 109 R N 1.337 121.945 120.500 0.181 0.000 2.795 109 R HA 0.771 5.108 4.340 -0.005 0.000 0.275 109 R C -1.316 175.124 176.300 0.234 0.000 0.981 109 R CA -0.923 55.277 56.100 0.167 0.000 0.917 109 R CB 2.210 32.573 30.300 0.105 0.000 1.202 109 R HN 0.352 nan 8.270 nan 0.000 0.469 110 V N 3.696 123.698 119.914 0.146 0.000 2.483 110 V HA 0.537 4.654 4.120 -0.005 0.000 0.295 110 V C 0.146 176.257 176.094 0.029 0.000 1.035 110 V CA -0.697 61.643 62.300 0.067 0.000 0.896 110 V CB 1.529 33.307 31.823 -0.077 0.000 0.986 110 V HN 0.629 nan 8.190 nan 0.000 0.447 111 I N 0.979 121.559 120.570 0.017 0.000 2.846 111 I HA 0.837 5.003 4.170 -0.005 0.000 0.307 111 I C 0.277 176.382 176.117 -0.021 0.000 1.053 111 I CA -0.557 60.745 61.300 0.003 0.000 1.050 111 I CB 2.421 40.431 38.000 0.016 0.000 1.239 111 I HN 0.648 nan 8.210 nan 0.000 0.439 112 T N -0.349 114.194 114.554 -0.019 0.000 2.913 112 T HA 0.344 4.691 4.350 -0.005 0.000 0.287 112 T C -0.023 174.667 174.700 -0.016 0.000 1.008 112 T CA -0.544 61.540 62.100 -0.027 0.000 1.067 112 T CB 1.838 70.691 68.868 -0.024 0.000 0.996 112 T HN 0.830 nan 8.240 nan 0.000 0.513 113 E N 0.000 120.189 120.200 -0.018 0.000 2.725 113 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 113 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 113 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440