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 2gs3_1_A DATA FIRST_RESID 27 DATA SEQUENCE TENLYFQSMR CARSMHEFSA KDIDGHMVNL DKYRGFVCIV TNVASQGGKT DATA SEQUENCE EVNYTQLVDL HARYAECGLR ILAFPCNQFG KQEPGSNEEI KEFAAGYNVK DATA SEQUENCE FDMFSKICVN GDDAHPLWKW MKIQPKGKGI LGNAIKWNFT KFLIDKNGCV DATA SEQUENCE VKRYGPMEEP LVIEKDLPHY F 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.695 174.700 -0.008 0.000 1.109 27 T CA 0.000 62.103 62.100 0.005 0.000 1.349 27 T CB 0.000 68.868 68.868 0.000 0.000 0.612 28 E N 1.881 122.071 120.200 -0.018 0.000 2.257 28 E HA 0.343 4.693 4.350 -0.001 0.000 0.278 28 E C -0.599 175.942 176.600 -0.098 0.000 1.049 28 E CA -0.539 55.835 56.400 -0.043 0.000 0.876 28 E CB 0.371 30.060 29.700 -0.018 0.000 1.035 28 E HN 0.499 nan 8.360 nan 0.000 0.419 29 N N 2.859 121.432 118.700 -0.212 0.000 2.258 29 N HA 0.333 5.072 4.740 -0.001 0.000 0.299 29 N C -0.480 174.701 175.510 -0.549 0.000 1.047 29 N CA -0.413 52.432 53.050 -0.341 0.000 0.814 29 N CB 1.723 39.998 38.487 -0.353 0.000 1.413 29 N HN 0.340 nan 8.380 nan 0.000 0.478 30 L N 1.619 122.652 121.223 -0.317 0.000 2.350 30 L HA 0.479 4.819 4.340 -0.001 0.000 0.275 30 L C 0.204 176.940 176.870 -0.224 0.000 1.099 30 L CA -0.098 54.614 54.840 -0.213 0.000 0.808 30 L CB -0.508 41.548 42.059 -0.004 0.000 1.149 30 L HN 0.765 nan 8.230 nan 0.000 0.442 31 Y N 1.707 122.078 120.300 0.117 0.000 2.467 31 Y HA 0.322 4.871 4.550 -0.002 0.000 0.250 31 Y C 0.520 176.538 175.900 0.195 0.000 1.155 31 Y CA -0.163 58.006 58.100 0.114 0.000 1.249 31 Y CB 0.874 39.384 38.460 0.084 0.000 1.146 31 Y HN 0.658 nan 8.280 nan 0.000 0.524 32 F N 3.107 123.133 119.950 0.127 0.000 2.363 32 F HA 0.206 4.732 4.527 -0.001 0.000 0.366 32 F C 1.371 177.200 175.800 0.048 0.000 1.083 32 F CA -1.614 56.429 58.000 0.071 0.000 1.176 32 F CB 0.432 39.460 39.000 0.046 0.000 1.432 32 F HN 0.049 nan 8.300 nan 0.000 0.482 33 Q N 1.402 121.152 119.800 -0.084 0.000 2.291 33 Q HA -0.174 4.165 4.340 -0.001 0.000 0.206 33 Q C 1.993 177.890 176.000 -0.171 0.000 0.976 33 Q CA 1.514 57.262 55.803 -0.091 0.000 0.875 33 Q CB -0.731 27.974 28.738 -0.055 0.000 0.927 33 Q HN 0.635 nan 8.270 nan 0.000 0.450 34 S N 1.242 116.708 115.700 -0.389 0.000 2.393 34 S HA -0.285 4.184 4.470 -0.001 0.000 0.234 34 S C 1.940 176.433 174.600 -0.178 0.000 1.064 34 S CA 1.950 59.913 58.200 -0.395 0.000 1.088 34 S CB -0.452 62.241 63.200 -0.846 0.000 0.939 34 S HN 0.588 nan 8.310 nan 0.000 0.448 35 M N 0.716 120.253 119.600 -0.105 0.000 2.346 35 M HA -0.069 4.411 4.480 -0.001 0.000 0.263 35 M C 2.218 178.626 176.300 0.180 0.000 1.064 35 M CA 1.406 56.749 55.300 0.073 0.000 1.083 35 M CB -0.201 32.508 32.600 0.182 0.000 1.399 35 M HN 0.392 nan 8.290 nan 0.000 0.435 36 R N 0.012 120.575 120.500 0.105 0.000 2.249 36 R HA -0.172 4.167 4.340 -0.001 0.000 0.230 36 R C 1.850 178.227 176.300 0.128 0.000 1.121 36 R CA 1.586 57.755 56.100 0.116 0.000 0.997 36 R CB -0.457 29.863 30.300 0.035 0.000 0.867 36 R HN 0.745 nan 8.270 nan 0.000 0.465 37 C N -1.714 117.646 119.300 0.099 0.000 2.855 37 C HA 0.572 5.031 4.460 -0.001 0.000 0.279 37 C C 1.056 176.127 174.990 0.134 0.000 1.270 37 C CA -1.000 58.071 59.018 0.089 0.000 1.702 37 C CB -0.774 26.978 27.740 0.020 0.000 1.949 37 C HN 0.330 nan 8.230 nan 0.000 0.618 38 A N 1.620 124.560 122.820 0.199 0.000 2.498 38 A HA 0.479 4.799 4.320 -0.001 0.000 0.239 38 A C 1.253 179.030 177.584 0.322 0.000 1.068 38 A CA 0.104 52.208 52.037 0.111 0.000 0.766 38 A CB 0.423 19.332 19.000 -0.152 0.000 1.003 38 A HN 0.560 nan 8.150 nan 0.000 0.497 39 R N 0.242 120.829 120.500 0.146 0.000 2.282 39 R HA 0.206 4.546 4.340 -0.001 0.000 0.195 39 R C 0.211 176.660 176.300 0.248 0.000 0.909 39 R CA 0.849 57.082 56.100 0.221 0.000 1.039 39 R CB 0.005 30.369 30.300 0.106 0.000 1.015 39 R HN 0.697 nan 8.270 nan 0.000 0.513 40 S N -0.680 115.010 115.700 -0.016 0.000 2.537 40 S HA 0.229 4.699 4.470 -0.001 0.000 0.270 40 S C 0.511 174.808 174.600 -0.505 0.000 1.142 40 S CA -0.620 57.478 58.200 -0.170 0.000 0.870 40 S CB 1.370 64.468 63.200 -0.169 0.000 1.112 40 S HN 0.124 nan 8.310 nan 0.000 0.466 41 M N 3.107 122.433 119.600 -0.455 0.000 2.260 41 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 41 M C 1.005 177.341 176.300 0.060 0.000 1.066 41 M CA 1.963 57.105 55.300 -0.264 0.000 1.082 41 M CB -0.422 32.107 32.600 -0.118 0.000 1.388 41 M HN 0.924 nan 8.290 nan 0.000 0.419 42 H N -0.477 118.620 119.070 0.045 0.000 2.561 42 H HA -0.049 4.507 4.556 -0.001 0.000 0.278 42 H C 1.056 176.383 175.328 -0.002 0.000 1.014 42 H CA 0.813 56.904 56.048 0.072 0.000 1.211 42 H CB -0.034 29.773 29.762 0.075 0.000 1.365 42 H HN 0.600 nan 8.280 nan 0.000 0.594 43 E N 0.188 120.367 120.200 -0.035 0.000 2.489 43 E HA 0.055 4.404 4.350 -0.001 0.000 0.193 43 E C -0.554 175.769 176.600 -0.462 0.000 1.057 43 E CA -0.029 56.203 56.400 -0.279 0.000 0.866 43 E CB 0.433 29.843 29.700 -0.483 0.000 0.916 43 E HN 0.298 nan 8.360 nan 0.000 0.500 44 F N -0.251 119.648 119.950 -0.085 0.000 2.557 44 F HA 0.424 4.950 4.527 -0.001 0.000 0.336 44 F C 0.471 176.321 175.800 0.084 0.000 1.058 44 F CA -0.853 57.133 58.000 -0.022 0.000 0.988 44 F CB 1.853 40.817 39.000 -0.059 0.000 1.275 44 F HN -0.351 nan 8.300 nan 0.000 0.488 45 S N -0.073 115.840 115.700 0.354 0.000 2.595 45 S HA 0.922 5.391 4.470 -0.001 0.000 0.281 45 S C -1.356 173.502 174.600 0.430 0.000 1.117 45 S CA -0.748 57.642 58.200 0.316 0.000 0.873 45 S CB 2.114 65.442 63.200 0.215 0.000 1.108 45 S HN 0.844 nan 8.310 nan 0.000 0.477 46 A N 1.482 124.555 122.820 0.421 0.000 2.604 46 A HA 0.671 4.991 4.320 -0.001 0.000 0.295 46 A C -1.576 176.296 177.584 0.480 0.000 1.067 46 A CA -0.893 51.438 52.037 0.491 0.000 0.683 46 A CB 1.087 20.289 19.000 0.336 0.000 1.281 46 A HN 0.627 nan 8.150 nan 0.000 0.407 47 K N 1.681 122.334 120.400 0.422 0.000 2.339 47 K HA 0.283 4.603 4.320 -0.001 0.000 0.286 47 K C -0.339 176.455 176.600 0.323 0.000 1.050 47 K CA -0.298 56.172 56.287 0.306 0.000 0.956 47 K CB 0.588 33.209 32.500 0.201 0.000 0.990 47 K HN 0.836 nan 8.250 nan 0.000 0.475 48 D N 1.897 122.374 120.400 0.129 0.000 2.369 48 D HA -0.084 4.555 4.640 -0.001 0.000 0.241 48 D C 0.886 177.129 176.300 -0.095 0.000 1.271 48 D CA -0.244 53.651 54.000 -0.174 0.000 0.942 48 D CB 0.581 41.221 40.800 -0.265 0.000 1.129 48 D HN 0.474 nan 8.370 nan 0.000 0.476 49 I N -0.612 119.862 120.570 -0.161 0.000 2.756 49 I HA -0.167 4.002 4.170 -0.001 0.000 0.262 49 I C 0.740 176.813 176.117 -0.074 0.000 1.225 49 I CA 0.890 62.144 61.300 -0.076 0.000 1.472 49 I CB -0.001 37.958 38.000 -0.067 0.000 1.094 49 I HN 0.245 nan 8.210 nan 0.000 0.454 50 D N 0.690 121.030 120.400 -0.101 0.000 2.340 50 D HA 0.099 4.738 4.640 -0.001 0.000 0.220 50 D C 1.582 177.676 176.300 -0.343 0.000 1.039 50 D CA 1.037 54.944 54.000 -0.155 0.000 0.866 50 D CB 0.465 41.225 40.800 -0.067 0.000 0.913 50 D HN 0.501 nan 8.370 nan 0.000 0.523 51 G N 0.905 109.554 108.800 -0.253 0.000 2.159 51 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.227 51 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.227 51 G C -0.075 174.681 174.900 -0.239 0.000 0.986 51 G CA -0.357 44.605 45.100 -0.230 0.000 0.651 51 G HN 0.453 nan 8.290 nan 0.000 0.523 52 H N 0.119 119.206 119.070 0.028 0.000 2.502 52 H HA 0.595 5.151 4.556 0.000 0.000 0.327 52 H C 0.831 176.201 175.328 0.070 0.000 1.099 52 H CA -0.902 55.167 56.048 0.035 0.000 1.323 52 H CB 0.838 30.606 29.762 0.009 0.000 1.450 52 H HN 0.076 nan 8.280 nan 0.000 0.502 53 M N 2.980 122.703 119.600 0.205 0.000 2.238 53 M HA 0.070 4.549 4.480 -0.001 0.000 0.350 53 M C -0.628 175.783 176.300 0.184 0.000 1.321 53 M CA 0.090 55.502 55.300 0.188 0.000 1.097 53 M CB 0.504 33.191 32.600 0.146 0.000 1.713 53 M HN 0.347 nan 8.290 nan 0.000 0.455 54 V N 4.605 124.661 119.914 0.237 0.000 2.487 54 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 54 V C 0.164 176.405 176.094 0.245 0.000 1.028 54 V CA -1.172 61.268 62.300 0.233 0.000 0.860 54 V CB 1.958 33.983 31.823 0.338 0.000 0.991 54 V HN 0.759 nan 8.190 nan 0.000 0.427 55 N N 4.084 122.884 118.700 0.167 0.000 2.430 55 N HA 0.257 4.997 4.740 -0.001 0.000 0.265 55 N C 0.687 176.315 175.510 0.196 0.000 1.100 55 N CA -0.161 52.984 53.050 0.159 0.000 0.961 55 N CB 1.398 39.940 38.487 0.091 0.000 1.075 55 N HN 0.666 nan 8.380 nan 0.000 0.478 56 L N 1.868 123.259 121.223 0.280 0.000 2.622 56 L HA -0.063 4.277 4.340 -0.001 0.000 0.233 56 L C 1.374 178.466 176.870 0.370 0.000 1.156 56 L CA 0.299 55.391 54.840 0.420 0.000 0.866 56 L CB -0.345 41.968 42.059 0.424 0.000 0.980 56 L HN 0.566 nan 8.230 nan 0.000 0.448 57 D N 1.107 121.620 120.400 0.188 0.000 2.350 57 D HA -0.243 4.396 4.640 -0.001 0.000 0.216 57 D C 1.765 178.009 176.300 -0.092 0.000 0.968 57 D CA 0.908 54.913 54.000 0.009 0.000 0.894 57 D CB -0.152 40.664 40.800 0.025 0.000 0.909 57 D HN 0.450 nan 8.370 nan 0.000 0.520 58 K N -0.196 120.167 120.400 -0.063 0.000 2.360 58 K HA -0.189 4.130 4.320 -0.001 0.000 0.201 58 K C 0.831 177.329 176.600 -0.170 0.000 1.046 58 K CA 0.727 56.913 56.287 -0.168 0.000 0.945 58 K CB -0.549 31.776 32.500 -0.293 0.000 0.750 58 K HN 0.155 nan 8.250 nan 0.000 0.464 59 Y N 1.643 122.014 120.300 0.118 0.000 2.490 59 Y HA 0.175 4.725 4.550 -0.001 0.000 0.281 59 Y C 0.673 176.739 175.900 0.277 0.000 1.174 59 Y CA -0.553 57.714 58.100 0.279 0.000 1.295 59 Y CB -0.007 38.623 38.460 0.282 0.000 1.062 59 Y HN 0.008 nan 8.280 nan 0.000 0.522 60 R N 0.451 120.899 120.500 -0.087 0.000 2.522 60 R HA 0.278 4.617 4.340 -0.001 0.000 0.284 60 R C 1.190 177.494 176.300 0.005 0.000 1.032 60 R CA 1.240 57.206 56.100 -0.223 0.000 1.049 60 R CB -0.131 29.938 30.300 -0.385 0.000 0.956 60 R HN 0.540 nan 8.270 nan 0.000 0.422 61 G N 3.012 111.817 108.800 0.008 0.000 2.175 61 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 61 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 61 G C -0.394 174.265 174.900 -0.403 0.000 0.982 61 G CA -0.015 44.954 45.100 -0.220 0.000 0.641 61 G HN 0.498 nan 8.290 nan 0.000 0.527 62 F N -0.167 119.909 119.950 0.210 0.000 2.522 62 F HA 0.688 5.215 4.527 -0.000 0.000 0.324 62 F C 0.518 176.474 175.800 0.259 0.000 1.077 62 F CA -1.214 56.934 58.000 0.247 0.000 0.944 62 F CB 2.111 41.287 39.000 0.294 0.000 1.175 62 F HN -0.026 nan 8.300 nan 0.000 0.468 63 V N 2.008 122.197 119.914 0.459 0.000 2.498 63 V HA 0.326 4.445 4.120 -0.001 0.000 0.279 63 V C -0.380 175.876 176.094 0.270 0.000 1.048 63 V CA -0.511 61.979 62.300 0.317 0.000 0.967 63 V CB 0.855 32.869 31.823 0.318 0.000 0.988 63 V HN 0.836 nan 8.190 nan 0.000 0.473 64 C N 5.840 125.224 119.300 0.141 0.000 2.507 64 C HA 0.636 5.095 4.460 -0.001 0.000 0.319 64 C C -0.038 174.951 174.990 -0.001 0.000 1.208 64 C CA -0.865 58.184 59.018 0.053 0.000 1.619 64 C CB 1.155 28.868 27.740 -0.046 0.000 2.230 64 C HN 0.725 nan 8.230 nan 0.000 0.492 65 I N 2.608 123.162 120.570 -0.027 0.000 2.339 65 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 65 I C -0.511 175.584 176.117 -0.036 0.000 0.994 65 I CA -0.193 61.083 61.300 -0.039 0.000 1.191 65 I CB 1.135 39.085 38.000 -0.084 0.000 1.343 65 I HN 0.309 nan 8.210 nan 0.000 0.458 66 V N 5.249 125.174 119.914 0.018 0.000 2.370 66 V HA 0.512 4.631 4.120 -0.001 0.000 0.283 66 V C 0.056 176.279 176.094 0.214 0.000 1.023 66 V CA -0.269 62.072 62.300 0.069 0.000 0.857 66 V CB 1.621 33.380 31.823 -0.106 0.000 0.985 66 V HN 0.784 nan 8.190 nan 0.000 0.443 67 T N 4.022 118.787 114.554 0.352 0.000 2.900 67 T HA 0.423 4.772 4.350 -0.001 0.000 0.303 67 T C -0.999 173.998 174.700 0.495 0.000 1.142 67 T CA -0.838 61.505 62.100 0.405 0.000 1.007 67 T CB 1.407 70.389 68.868 0.191 0.000 1.156 67 T HN 0.813 nan 8.240 nan 0.000 0.490 68 N N 2.885 121.787 118.700 0.337 0.000 2.438 68 N HA 0.489 5.229 4.740 -0.001 0.000 0.282 68 N C -0.158 175.148 175.510 -0.341 0.000 1.037 68 N CA -0.496 52.533 53.050 -0.035 0.000 0.942 68 N CB 1.547 39.849 38.487 -0.309 0.000 1.136 68 N HN 0.544 nan 8.380 nan 0.000 0.481 69 V N -1.758 117.944 119.914 -0.353 0.000 2.919 69 V HA 1.031 5.151 4.120 -0.001 0.000 0.316 69 V C -0.324 175.496 176.094 -0.457 0.000 1.077 69 V CA -1.081 60.828 62.300 -0.652 0.000 0.977 69 V CB 1.102 32.824 31.823 -0.168 0.000 1.039 69 V HN 1.056 nan 8.190 nan 0.000 0.441 70 A N 1.602 124.170 122.820 -0.420 0.000 2.549 70 A HA 0.750 5.069 4.320 -0.001 0.000 0.297 70 A C 0.283 177.917 177.584 0.083 0.000 1.061 70 A CA 0.060 52.012 52.037 -0.141 0.000 0.690 70 A CB 1.683 20.571 19.000 -0.187 0.000 1.287 70 A HN 1.001 nan 8.150 nan 0.000 0.402 71 S N -0.100 115.510 115.700 -0.149 0.000 2.458 71 S HA 0.005 4.474 4.470 -0.001 0.000 0.223 71 S C 0.973 175.438 174.600 -0.225 0.000 1.019 71 S CA 0.904 58.778 58.200 -0.542 0.000 0.937 71 S CB 0.062 62.589 63.200 -1.122 0.000 0.788 71 S HN 0.698 nan 8.310 nan 0.000 0.511 72 Q N 0.972 120.728 119.800 -0.072 0.000 2.186 72 Q HA 0.293 4.632 4.340 -0.001 0.000 0.241 72 Q C 0.420 176.492 176.000 0.119 0.000 0.849 72 Q CA -0.461 55.360 55.803 0.029 0.000 1.053 72 Q CB 1.012 29.749 28.738 -0.001 0.000 1.146 72 Q HN 0.368 nan 8.270 nan 0.000 0.475 73 G N -0.861 108.056 108.800 0.194 0.000 2.476 73 G HA2 0.344 4.303 3.960 -0.001 0.000 0.286 73 G HA3 0.344 4.303 3.960 -0.001 0.000 0.286 73 G C 0.868 175.933 174.900 0.275 0.000 1.177 73 G CA -0.268 44.999 45.100 0.278 0.000 0.870 73 G HN 0.278 nan 8.290 nan 0.000 0.528 74 G N -0.253 108.715 108.800 0.279 0.000 2.470 74 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.220 74 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.220 74 G C 1.211 176.209 174.900 0.162 0.000 1.121 74 G CA 0.500 45.720 45.100 0.200 0.000 0.766 74 G HN 0.559 nan 8.290 nan 0.000 0.553 75 K N 0.092 120.603 120.400 0.185 0.000 2.455 75 K HA 0.169 4.489 4.320 -0.001 0.000 0.206 75 K C 1.745 178.271 176.600 -0.123 0.000 1.027 75 K CA -0.056 56.253 56.287 0.037 0.000 1.113 75 K CB 0.563 33.073 32.500 0.016 0.000 0.850 75 K HN 0.031 nan 8.250 nan 0.000 0.503 76 T N 1.680 116.297 114.554 0.106 0.000 2.684 76 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 76 T C 1.703 176.443 174.700 0.066 0.000 1.036 76 T CA 1.486 63.699 62.100 0.189 0.000 1.148 76 T CB 0.018 69.155 68.868 0.449 0.000 0.863 76 T HN 0.406 nan 8.240 nan 0.000 0.436 77 E N 0.116 120.387 120.200 0.119 0.000 2.051 77 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 77 E C 2.302 178.914 176.600 0.020 0.000 0.991 77 E CA 1.089 57.572 56.400 0.140 0.000 0.799 77 E CB -0.221 29.604 29.700 0.208 0.000 0.748 77 E HN 0.259 nan 8.360 nan 0.000 0.449 78 V N 1.467 121.358 119.914 -0.038 0.000 2.343 78 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 78 V C 1.851 177.848 176.094 -0.161 0.000 1.051 78 V CA 1.985 64.243 62.300 -0.070 0.000 1.036 78 V CB -0.472 31.310 31.823 -0.069 0.000 0.654 78 V HN 0.340 nan 8.190 nan 0.000 0.451 79 N N -0.918 117.567 118.700 -0.359 0.000 2.080 79 N HA -0.167 4.572 4.740 -0.001 0.000 0.189 79 N C 1.826 177.142 175.510 -0.324 0.000 1.036 79 N CA 2.105 54.845 53.050 -0.517 0.000 0.846 79 N CB -0.390 37.312 38.487 -1.307 0.000 1.015 79 N HN 0.596 nan 8.380 nan 0.000 0.423 80 Y N 1.725 121.824 120.300 -0.335 0.000 2.181 80 Y HA -0.155 4.394 4.550 -0.002 0.000 0.288 80 Y C 2.783 178.616 175.900 -0.112 0.000 1.146 80 Y CA 1.379 59.325 58.100 -0.257 0.000 1.164 80 Y CB -0.554 37.402 38.460 -0.839 0.000 0.982 80 Y HN 0.070 nan 8.280 nan 0.000 0.515 81 T N -0.373 114.206 114.554 0.042 0.000 2.708 81 T HA -0.227 4.122 4.350 -0.001 0.000 0.266 81 T C 1.713 176.480 174.700 0.113 0.000 1.037 81 T CA 1.708 63.893 62.100 0.141 0.000 1.146 81 T CB -0.285 68.665 68.868 0.137 0.000 0.865 81 T HN 0.413 nan 8.240 nan 0.000 0.435 82 Q N 0.202 120.029 119.800 0.044 0.000 2.172 82 Q HA 0.128 4.468 4.340 -0.001 0.000 0.200 82 Q C 2.385 178.418 176.000 0.057 0.000 0.964 82 Q CA 0.731 56.556 55.803 0.038 0.000 0.855 82 Q CB -0.274 28.454 28.738 -0.015 0.000 0.918 82 Q HN 0.463 nan 8.270 nan 0.000 0.444 83 L N -0.215 121.033 121.223 0.041 0.000 2.056 83 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 83 L C 2.293 179.313 176.870 0.250 0.000 1.078 83 L CA 0.723 55.583 54.840 0.033 0.000 0.749 83 L CB -0.379 41.610 42.059 -0.117 0.000 0.901 83 L HN 0.075 nan 8.230 nan 0.000 0.433 84 V N -0.062 120.084 119.914 0.387 0.000 2.343 84 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 84 V C 2.198 178.474 176.094 0.303 0.000 1.051 84 V CA 2.111 64.669 62.300 0.431 0.000 1.036 84 V CB -0.478 31.545 31.823 0.334 0.000 0.654 84 V HN 0.491 nan 8.190 nan 0.000 0.451 85 D N 0.082 120.609 120.400 0.212 0.000 2.084 85 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 85 D C 2.082 178.486 176.300 0.174 0.000 0.990 85 D CA 1.511 55.604 54.000 0.155 0.000 0.826 85 D CB -0.205 40.664 40.800 0.116 0.000 0.971 85 D HN 0.353 nan 8.370 nan 0.000 0.453 86 L N -0.216 121.133 121.223 0.210 0.000 2.012 86 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 86 L C 2.670 179.746 176.870 0.344 0.000 1.073 86 L CA 1.548 56.571 54.840 0.304 0.000 0.748 86 L CB -0.727 41.464 42.059 0.218 0.000 0.891 86 L HN 0.350 nan 8.230 nan 0.000 0.431 87 H N 0.032 119.233 119.070 0.218 0.000 2.321 87 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 87 H C 2.144 177.584 175.328 0.186 0.000 1.087 87 H CA 1.541 57.729 56.048 0.234 0.000 1.319 87 H CB 0.341 30.302 29.762 0.331 0.000 1.379 87 H HN 0.363 nan 8.280 nan 0.000 0.501 88 A N 1.328 124.210 122.820 0.104 0.000 1.908 88 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 88 A C 2.540 180.078 177.584 -0.076 0.000 1.181 88 A CA 1.577 53.611 52.037 -0.005 0.000 0.627 88 A CB -0.433 18.600 19.000 0.054 0.000 0.818 88 A HN 0.433 nan 8.150 nan 0.000 0.445 89 R N -2.889 117.564 120.500 -0.078 0.000 2.200 89 R HA 0.043 4.382 4.340 -0.001 0.000 0.208 89 R C 0.563 176.578 176.300 -0.474 0.000 1.033 89 R CA 1.012 56.936 56.100 -0.293 0.000 1.000 89 R CB -0.022 30.057 30.300 -0.367 0.000 0.906 89 R HN 0.672 nan 8.270 nan 0.000 0.462 90 Y N -1.600 118.710 120.300 0.017 0.000 2.527 90 Y HA 0.343 4.892 4.550 -0.001 0.000 0.247 90 Y C 1.656 177.530 175.900 -0.043 0.000 1.138 90 Y CA -0.320 57.790 58.100 0.018 0.000 1.228 90 Y CB 0.434 39.016 38.460 0.203 0.000 1.252 90 Y HN -0.030 nan 8.280 nan 0.000 0.531 91 A N 0.541 123.359 122.820 -0.004 0.000 1.940 91 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 91 A C 1.871 179.456 177.584 0.001 0.000 1.176 91 A CA 2.075 54.075 52.037 -0.062 0.000 0.631 91 A CB -0.345 18.443 19.000 -0.353 0.000 0.814 91 A HN 0.504 nan 8.150 nan 0.000 0.446 92 E N -1.154 119.021 120.200 -0.043 0.000 2.347 92 E HA -0.092 4.257 4.350 -0.001 0.000 0.196 92 E C 1.501 178.059 176.600 -0.069 0.000 1.008 92 E CA 0.798 57.178 56.400 -0.034 0.000 0.852 92 E CB -0.274 29.395 29.700 -0.051 0.000 0.783 92 E HN 0.711 nan 8.360 nan 0.000 0.505 93 C N -0.470 118.736 119.300 -0.158 0.000 2.594 93 C HA 0.294 4.754 4.460 -0.001 0.000 0.265 93 C C 1.669 176.397 174.990 -0.436 0.000 1.351 93 C CA 0.361 59.125 59.018 -0.424 0.000 1.744 93 C CB -0.475 26.763 27.740 -0.837 0.000 1.890 93 C HN 0.652 nan 8.230 nan 0.000 0.551 94 G N 0.007 108.771 108.800 -0.061 0.000 2.164 94 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.154 94 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.154 94 G C -0.254 174.926 174.900 0.467 0.000 1.014 94 G CA -0.170 45.096 45.100 0.276 0.000 0.683 94 G HN 0.357 nan 8.290 nan 0.000 0.500 95 L N 2.002 123.457 121.223 0.386 0.000 2.367 95 L HA 0.805 5.144 4.340 -0.001 0.000 0.275 95 L C 0.262 177.362 176.870 0.384 0.000 1.129 95 L CA -0.491 54.617 54.840 0.447 0.000 0.839 95 L CB 0.427 42.762 42.059 0.461 0.000 1.133 95 L HN 0.168 nan 8.230 nan 0.000 0.453 96 R N 5.828 126.522 120.500 0.322 0.000 2.807 96 R HA 0.632 4.971 4.340 -0.001 0.000 0.276 96 R C -1.226 175.132 176.300 0.097 0.000 0.979 96 R CA -0.714 55.539 56.100 0.254 0.000 0.928 96 R CB 1.774 32.219 30.300 0.243 0.000 1.191 96 R HN 0.653 nan 8.270 nan 0.000 0.471 97 I N 2.737 123.306 120.570 -0.002 0.000 2.466 97 I HA 0.328 4.498 4.170 -0.001 0.000 0.289 97 I C -0.922 175.149 176.117 -0.077 0.000 1.026 97 I CA -1.016 60.159 61.300 -0.208 0.000 1.078 97 I CB 1.872 39.452 38.000 -0.699 0.000 1.249 97 I HN 0.153 nan 8.210 nan 0.000 0.429 98 L N 6.166 127.365 121.223 -0.041 0.000 2.298 98 L HA 0.667 5.007 4.340 -0.001 0.000 0.284 98 L C 0.090 177.041 176.870 0.135 0.000 1.013 98 L CA -0.193 54.727 54.840 0.133 0.000 0.824 98 L CB 1.629 43.684 42.059 -0.006 0.000 1.221 98 L HN 0.650 nan 8.230 nan 0.000 0.418 99 A N 3.787 126.731 122.820 0.208 0.000 2.287 99 A HA 0.788 5.107 4.320 -0.001 0.000 0.317 99 A C -1.053 176.577 177.584 0.077 0.000 1.220 99 A CA -0.268 51.893 52.037 0.206 0.000 0.835 99 A CB 0.148 19.354 19.000 0.344 0.000 1.180 99 A HN 0.462 nan 8.150 nan 0.000 0.500 100 F N 3.902 123.976 119.950 0.206 0.000 2.347 100 F HA 0.393 4.919 4.527 -0.002 0.000 0.366 100 F C -2.203 173.581 175.800 -0.025 0.000 1.107 100 F CA -2.169 55.897 58.000 0.110 0.000 1.058 100 F CB 1.872 40.891 39.000 0.032 0.000 1.236 100 F HN 0.351 nan 8.300 nan 0.000 0.456 101 P HA 0.071 nan 4.420 nan 0.000 0.269 101 P C -0.798 176.470 177.300 -0.054 0.000 1.209 101 P CA -0.186 62.924 63.100 0.017 0.000 0.776 101 P CB 0.834 32.555 31.700 0.036 0.000 0.876 102 C N 3.429 122.651 119.300 -0.129 0.000 2.811 102 C HA 0.402 4.862 4.460 -0.001 0.000 0.352 102 C C 0.561 175.433 174.990 -0.197 0.000 1.098 102 C CA -0.382 58.526 59.018 -0.183 0.000 1.295 102 C CB 0.522 28.117 27.740 -0.243 0.000 1.758 102 C HN 0.567 nan 8.230 nan 0.000 0.488 103 N N 1.991 120.559 118.700 -0.220 0.000 2.279 103 N HA 0.179 4.918 4.740 -0.001 0.000 0.226 103 N C 1.136 176.448 175.510 -0.329 0.000 1.126 103 N CA 0.245 53.162 53.050 -0.222 0.000 0.846 103 N CB 0.184 38.577 38.487 -0.156 0.000 1.050 103 N HN 0.831 nan 8.380 nan 0.000 0.502 104 Q N -0.900 118.567 119.800 -0.555 0.000 2.425 104 Q HA 0.126 4.466 4.340 -0.001 0.000 0.204 104 Q C -0.662 174.698 176.000 -1.067 0.000 0.933 104 Q CA 0.504 55.812 55.803 -0.824 0.000 0.939 104 Q CB 0.347 28.461 28.738 -1.040 0.000 1.044 104 Q HN 0.287 nan 8.270 nan 0.000 0.513 105 F N 0.042 119.723 119.950 -0.448 0.000 2.359 105 F HA 0.385 4.912 4.527 0.002 0.000 0.369 105 F C 0.909 176.335 175.800 -0.623 0.000 1.084 105 F CA -0.788 56.710 58.000 -0.836 0.000 1.096 105 F CB 1.230 39.319 39.000 -1.518 0.000 1.335 105 F HN 0.015 nan 8.300 nan 0.000 0.457 106 G N 2.239 110.978 108.800 -0.102 0.000 2.203 106 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.263 106 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.263 106 G C 0.577 175.473 174.900 -0.006 0.000 1.012 106 G CA 0.310 45.458 45.100 0.081 0.000 0.749 106 G HN 0.717 nan 8.290 nan 0.000 0.512 107 K N -1.817 118.528 120.400 -0.092 0.000 3.278 107 K HA -0.255 4.065 4.320 -0.001 0.000 0.270 107 K C 0.979 177.535 176.600 -0.072 0.000 0.955 107 K CA 1.266 57.498 56.287 -0.093 0.000 0.723 107 K CB -0.845 31.621 32.500 -0.057 0.000 1.382 107 K HN 0.718 nan 8.250 nan 0.000 0.461 108 Q N 0.328 120.070 119.800 -0.097 0.000 2.246 108 Q HA 0.020 4.359 4.340 -0.001 0.000 0.202 108 Q C -0.114 175.827 176.000 -0.099 0.000 0.883 108 Q CA 0.159 55.921 55.803 -0.068 0.000 0.952 108 Q CB 0.444 29.158 28.738 -0.040 0.000 1.078 108 Q HN 0.252 nan 8.270 nan 0.000 0.493 109 E N 0.429 120.559 120.200 -0.116 0.000 3.909 109 E HA 0.116 4.465 4.350 -0.001 0.000 0.236 109 E C -2.176 174.366 176.600 -0.098 0.000 1.222 109 E CA -1.585 54.743 56.400 -0.119 0.000 1.205 109 E CB 0.670 30.296 29.700 -0.123 0.000 1.249 109 E HN -0.034 nan 8.360 nan 0.000 0.411 110 P HA 0.112 nan 4.420 nan 0.000 0.231 110 P C 0.777 178.046 177.300 -0.051 0.000 1.168 110 P CA 0.216 63.278 63.100 -0.063 0.000 0.779 110 P CB 0.441 32.111 31.700 -0.049 0.000 0.844 111 G N 0.820 109.587 108.800 -0.055 0.000 2.651 111 G HA2 0.310 4.270 3.960 -0.001 0.000 0.260 111 G HA3 0.310 4.270 3.960 -0.001 0.000 0.260 111 G C 0.039 174.923 174.900 -0.026 0.000 1.216 111 G CA -0.082 44.995 45.100 -0.037 0.000 0.913 111 G HN 0.265 nan 8.290 nan 0.000 0.535 112 S N -0.542 115.150 115.700 -0.014 0.000 2.614 112 S HA 0.123 4.592 4.470 -0.001 0.000 0.265 112 S C 1.272 175.871 174.600 -0.001 0.000 1.303 112 S CA -0.540 57.655 58.200 -0.008 0.000 1.000 112 S CB 1.138 64.335 63.200 -0.005 0.000 0.935 112 S HN 0.528 nan 8.310 nan 0.000 0.551 113 N N 1.494 120.195 118.700 0.001 0.000 2.149 113 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 113 N C 1.495 177.010 175.510 0.009 0.000 1.019 113 N CA 1.744 54.798 53.050 0.007 0.000 0.857 113 N CB -0.598 37.889 38.487 0.000 0.000 0.997 113 N HN 0.745 nan 8.380 nan 0.000 0.426 114 E N 1.088 121.290 120.200 0.003 0.000 2.077 114 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 114 E C 1.840 178.452 176.600 0.021 0.000 0.989 114 E CA 0.982 57.385 56.400 0.006 0.000 0.800 114 E CB -0.170 29.530 29.700 0.000 0.000 0.746 114 E HN 0.496 nan 8.360 nan 0.000 0.452 115 E N 0.342 120.557 120.200 0.024 0.000 2.072 115 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 115 E C 2.103 178.750 176.600 0.079 0.000 0.985 115 E CA 0.874 57.299 56.400 0.043 0.000 0.801 115 E CB -0.149 29.566 29.700 0.026 0.000 0.750 115 E HN 0.271 nan 8.360 nan 0.000 0.452 116 I N 1.266 121.873 120.570 0.060 0.000 2.286 116 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 116 I C 2.565 178.767 176.117 0.142 0.000 1.115 116 I CA 1.020 62.379 61.300 0.098 0.000 1.392 116 I CB -0.183 37.854 38.000 0.061 0.000 1.065 116 I HN 0.020 nan 8.210 nan 0.000 0.418 117 K N 0.948 121.396 120.400 0.080 0.000 2.032 117 K HA -0.276 4.044 4.320 -0.001 0.000 0.209 117 K C 2.109 178.739 176.600 0.050 0.000 1.048 117 K CA 1.891 58.209 56.287 0.052 0.000 0.927 117 K CB -0.005 32.503 32.500 0.014 0.000 0.712 117 K HN 0.074 nan 8.250 nan 0.000 0.441 118 E N 0.021 120.254 120.200 0.056 0.000 2.150 118 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 118 E C 1.638 178.262 176.600 0.039 0.000 0.985 118 E CA 0.942 57.361 56.400 0.031 0.000 0.814 118 E CB -0.301 29.416 29.700 0.029 0.000 0.752 118 E HN 0.338 nan 8.360 nan 0.000 0.466 119 F N 0.637 120.567 119.950 -0.034 0.000 2.069 119 F HA -0.180 4.348 4.527 0.002 0.000 0.298 119 F C 2.082 177.843 175.800 -0.066 0.000 1.113 119 F CA 1.861 59.833 58.000 -0.047 0.000 1.214 119 F CB -0.680 38.302 39.000 -0.031 0.000 0.978 119 F HN 0.110 nan 8.300 nan 0.000 0.474 120 A N 0.208 123.073 122.820 0.074 0.000 1.933 120 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 120 A C 2.357 179.899 177.584 -0.070 0.000 1.175 120 A CA 1.703 53.733 52.037 -0.011 0.000 0.628 120 A CB -1.549 17.522 19.000 0.119 0.000 0.814 120 A HN 0.514 nan 8.150 nan 0.000 0.444 121 A N -0.523 122.250 122.820 -0.078 0.000 1.972 121 A HA 0.131 4.450 4.320 -0.001 0.000 0.219 121 A C 2.311 179.809 177.584 -0.143 0.000 1.169 121 A CA 1.738 53.720 52.037 -0.092 0.000 0.635 121 A CB -1.201 17.757 19.000 -0.070 0.000 0.810 121 A HN 0.745 nan 8.150 nan 0.000 0.446 122 G N -2.348 106.306 108.800 -0.242 0.000 2.471 122 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.219 122 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.219 122 G C 1.118 175.742 174.900 -0.460 0.000 1.125 122 G CA 0.831 45.710 45.100 -0.369 0.000 0.775 122 G HN 0.575 nan 8.290 nan 0.000 0.548 123 Y N 0.478 120.603 120.300 -0.292 0.000 2.461 123 Y HA 0.176 4.725 4.550 -0.002 0.000 0.277 123 Y C 0.921 176.771 175.900 -0.084 0.000 1.182 123 Y CA -0.528 57.466 58.100 -0.178 0.000 1.276 123 Y CB 0.148 38.505 38.460 -0.171 0.000 1.087 123 Y HN 0.129 nan 8.280 nan 0.000 0.519 124 N N -0.449 118.248 118.700 -0.005 0.000 2.740 124 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 124 N C -0.749 174.755 175.510 -0.009 0.000 1.062 124 N CA 0.526 53.572 53.050 -0.007 0.000 0.704 124 N CB -1.602 36.891 38.487 0.010 0.000 0.968 124 N HN 0.010 nan 8.380 nan 0.000 0.547 125 V N 1.047 120.911 119.914 -0.083 0.000 2.479 125 V HA -0.005 4.115 4.120 -0.001 0.000 0.281 125 V C 1.487 177.394 176.094 -0.312 0.000 1.031 125 V CA 0.490 62.592 62.300 -0.329 0.000 1.038 125 V CB 1.264 32.783 31.823 -0.507 0.000 0.981 125 V HN 0.132 nan 8.190 nan 0.000 0.478 126 K N 4.430 124.678 120.400 -0.253 0.000 2.374 126 K HA 0.215 4.535 4.320 -0.001 0.000 0.202 126 K C 0.172 176.684 176.600 -0.148 0.000 1.040 126 K CA 0.081 56.324 56.287 -0.074 0.000 1.085 126 K CB 0.202 32.808 32.500 0.178 0.000 0.873 126 K HN 0.625 nan 8.250 nan 0.000 0.539 127 F N 0.543 120.315 119.950 -0.297 0.000 2.251 127 F HA 0.479 5.005 4.527 -0.001 0.000 0.302 127 F C 0.034 175.741 175.800 -0.154 0.000 1.143 127 F CA -1.197 56.540 58.000 -0.439 0.000 1.104 127 F CB -0.041 38.598 39.000 -0.602 0.000 1.516 127 F HN -0.277 nan 8.300 nan 0.000 0.511 128 D N 1.694 122.267 120.400 0.287 0.000 2.274 128 D HA 0.263 4.903 4.640 -0.001 0.000 0.239 128 D C -0.276 176.048 176.300 0.042 0.000 1.104 128 D CA 0.028 54.069 54.000 0.069 0.000 0.840 128 D CB 1.464 42.349 40.800 0.143 0.000 1.100 128 D HN 0.279 nan 8.370 nan 0.000 0.477 129 M N 2.228 121.726 119.600 -0.170 0.000 2.300 129 M HA 0.399 4.878 4.480 -0.001 0.000 0.348 129 M C -0.422 175.631 176.300 -0.413 0.000 1.151 129 M CA -0.540 54.695 55.300 -0.109 0.000 1.046 129 M CB 0.826 33.399 32.600 -0.046 0.000 1.647 129 M HN 0.202 nan 8.290 nan 0.000 0.451 130 F N -0.187 119.637 119.950 -0.210 0.000 2.541 130 F HA 0.434 4.960 4.527 -0.002 0.000 0.331 130 F C 1.083 176.829 175.800 -0.090 0.000 1.057 130 F CA -0.524 57.332 58.000 -0.240 0.000 0.975 130 F CB 1.299 39.886 39.000 -0.688 0.000 1.246 130 F HN 0.448 nan 8.300 nan 0.000 0.484 131 S N 0.810 116.604 115.700 0.158 0.000 2.573 131 S HA 0.018 4.488 4.470 -0.001 0.000 0.277 131 S C -0.021 174.675 174.600 0.160 0.000 1.346 131 S CA -0.551 57.725 58.200 0.127 0.000 1.034 131 S CB 0.353 63.627 63.200 0.123 0.000 0.879 131 S HN 0.431 nan 8.310 nan 0.000 0.528 132 K N 2.060 122.517 120.400 0.094 0.000 2.448 132 K HA 0.200 4.520 4.320 -0.001 0.000 0.278 132 K C -0.084 176.557 176.600 0.069 0.000 1.009 132 K CA 0.165 56.490 56.287 0.063 0.000 0.995 132 K CB -0.044 32.463 32.500 0.011 0.000 0.917 132 K HN 0.602 nan 8.250 nan 0.000 0.481 133 I N -0.312 120.274 120.570 0.026 0.000 3.343 133 I HA 0.409 4.578 4.170 -0.001 0.000 0.315 133 I C -0.922 175.120 176.117 -0.125 0.000 1.153 133 I CA -1.267 60.028 61.300 -0.007 0.000 0.952 133 I CB 1.677 39.686 38.000 0.014 0.000 1.287 133 I HN 0.413 nan 8.210 nan 0.000 0.472 134 C N 1.501 120.725 119.300 -0.126 0.000 2.401 134 C HA 0.499 4.958 4.460 -0.001 0.000 0.365 134 C C 1.688 176.514 174.990 -0.273 0.000 1.250 134 C CA -0.171 58.730 59.018 -0.196 0.000 2.131 134 C CB 1.006 28.671 27.740 -0.126 0.000 2.445 134 C HN 0.639 nan 8.230 nan 0.000 0.550 135 V N 0.038 119.743 119.914 -0.348 0.000 3.621 135 V HA 0.272 4.392 4.120 -0.001 0.000 0.263 135 V C 0.370 176.432 176.094 -0.053 0.000 1.272 135 V CA 0.750 62.828 62.300 -0.369 0.000 1.080 135 V CB -0.499 30.896 31.823 -0.714 0.000 0.816 135 V HN 0.798 nan 8.190 nan 0.000 0.451 136 N N 0.889 119.550 118.700 -0.063 0.000 2.335 136 N HA 0.730 5.469 4.740 -0.001 0.000 0.304 136 N C 0.237 175.730 175.510 -0.028 0.000 1.135 136 N CA 0.860 53.908 53.050 -0.003 0.000 0.817 136 N CB 1.745 40.237 38.487 0.009 0.000 1.294 136 N HN 0.695 nan 8.380 nan 0.000 0.497 137 G N 0.663 109.462 108.800 -0.001 0.000 2.685 137 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.387 137 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.387 137 G C -0.085 174.825 174.900 0.016 0.000 1.324 137 G CA -0.308 44.792 45.100 0.000 0.000 0.878 137 G HN 0.469 nan 8.290 nan 0.000 0.527 138 D N -0.048 120.377 120.400 0.042 0.000 2.218 138 D HA -0.013 4.627 4.640 -0.001 0.000 0.204 138 D C 1.567 177.943 176.300 0.126 0.000 0.976 138 D CA 1.462 55.525 54.000 0.105 0.000 0.853 138 D CB 0.015 40.915 40.800 0.166 0.000 0.939 138 D HN 0.423 nan 8.370 nan 0.000 0.481 139 D N 0.213 120.654 120.400 0.068 0.000 2.325 139 D HA 0.156 4.795 4.640 -0.001 0.000 0.225 139 D C 0.347 176.666 176.300 0.033 0.000 1.096 139 D CA -0.033 54.000 54.000 0.055 0.000 0.844 139 D CB 0.089 40.903 40.800 0.024 0.000 0.925 139 D HN 0.015 nan 8.370 nan 0.000 0.513 140 A N 1.092 123.928 122.820 0.027 0.000 2.540 140 A HA -0.067 4.253 4.320 -0.001 0.000 0.239 140 A C 0.577 178.207 177.584 0.077 0.000 1.061 140 A CA -0.007 52.047 52.037 0.029 0.000 0.758 140 A CB -0.024 19.000 19.000 0.041 0.000 0.991 140 A HN 0.264 nan 8.150 nan 0.000 0.502 141 H N 3.631 122.701 119.070 0.000 0.000 3.001 141 H HA 0.023 4.578 4.556 -0.002 0.000 0.334 141 H C -1.648 173.723 175.328 0.071 0.000 1.034 141 H CA -0.899 55.176 56.048 0.045 0.000 1.420 141 H CB 0.845 30.621 29.762 0.022 0.000 1.405 141 H HN 0.316 nan 8.280 nan 0.000 0.593 142 P HA -0.193 nan 4.420 nan 0.000 0.217 142 P C 1.810 179.122 177.300 0.019 0.000 1.148 142 P CA 0.757 63.906 63.100 0.083 0.000 0.828 142 P CB 0.147 31.944 31.700 0.161 0.000 0.783 143 L N -1.888 119.324 121.223 -0.019 0.000 2.083 143 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 143 L C 1.974 178.556 176.870 -0.481 0.000 1.083 143 L CA 1.767 56.181 54.840 -0.709 0.000 0.752 143 L CB -1.245 40.451 42.059 -0.605 0.000 0.899 143 L HN -0.073 nan 8.230 nan 0.000 0.433 144 W N 0.232 121.357 121.300 -0.293 0.000 2.418 144 W HA -0.059 4.603 4.660 0.003 0.000 0.292 144 W C 2.517 178.918 176.519 -0.196 0.000 1.213 144 W CA 1.139 58.304 57.345 -0.300 0.000 1.283 144 W CB -0.194 29.115 29.460 -0.251 0.000 1.119 144 W HN 0.013 nan 8.180 nan 0.000 0.542 145 K N -1.056 119.400 120.400 0.093 0.000 2.063 145 K HA -0.245 4.075 4.320 -0.001 0.000 0.208 145 K C 1.822 178.427 176.600 0.009 0.000 1.048 145 K CA 1.874 58.191 56.287 0.049 0.000 0.928 145 K CB -0.818 31.718 32.500 0.060 0.000 0.713 145 K HN 0.223 nan 8.250 nan 0.000 0.442 146 W N 1.517 122.686 121.300 -0.219 0.000 2.379 146 W HA -0.090 4.569 4.660 -0.002 0.000 0.307 146 W C 1.929 178.255 176.519 -0.321 0.000 1.200 146 W CA 1.199 58.410 57.345 -0.224 0.000 1.297 146 W CB -0.113 29.190 29.460 -0.262 0.000 1.140 146 W HN -0.095 nan 8.180 nan 0.000 0.507 147 M N 1.022 120.314 119.600 -0.513 0.000 2.108 147 M HA -0.231 4.248 4.480 -0.001 0.000 0.261 147 M C 2.113 177.987 176.300 -0.710 0.000 1.066 147 M CA 2.420 57.150 55.300 -0.950 0.000 1.107 147 M CB -0.605 31.131 32.600 -1.440 0.000 1.356 147 M HN 0.086 nan 8.290 nan 0.000 0.406 148 K N 1.079 121.233 120.400 -0.410 0.000 2.486 148 K HA -0.028 4.291 4.320 -0.001 0.000 0.194 148 K C 1.221 177.738 176.600 -0.139 0.000 1.033 148 K CA 0.846 57.063 56.287 -0.117 0.000 1.004 148 K CB -0.474 32.056 32.500 0.050 0.000 0.798 148 K HN 0.574 nan 8.250 nan 0.000 0.495 149 I N -2.038 118.383 120.570 -0.248 0.000 3.928 149 I HA 0.147 4.316 4.170 -0.001 0.000 0.335 149 I C -0.302 175.636 176.117 -0.298 0.000 1.325 149 I CA -0.817 60.354 61.300 -0.214 0.000 1.107 149 I CB 0.139 38.045 38.000 -0.158 0.000 1.014 149 I HN -0.085 nan 8.210 nan 0.000 0.400 150 Q N 2.185 121.719 119.800 -0.444 0.000 2.373 150 Q HA 0.221 4.560 4.340 -0.001 0.000 0.255 150 Q C -1.550 174.302 176.000 -0.247 0.000 0.980 150 Q CA -1.775 53.761 55.803 -0.446 0.000 0.882 150 Q CB 0.621 28.971 28.738 -0.647 0.000 1.249 150 Q HN 0.049 nan 8.270 nan 0.000 0.438 151 P HA -0.174 nan 4.420 nan 0.000 0.216 151 P C 0.526 177.756 177.300 -0.116 0.000 1.154 151 P CA 1.570 64.596 63.100 -0.123 0.000 0.865 151 P CB 0.380 32.024 31.700 -0.094 0.000 0.789 152 K N -1.390 118.933 120.400 -0.129 0.000 2.417 152 K HA 0.244 4.563 4.320 -0.001 0.000 0.196 152 K C 1.592 178.126 176.600 -0.109 0.000 1.023 152 K CA 0.447 56.663 56.287 -0.118 0.000 1.122 152 K CB -0.336 32.097 32.500 -0.112 0.000 0.850 152 K HN 0.169 nan 8.250 nan 0.000 0.521 153 G N 0.620 109.367 108.800 -0.088 0.000 3.277 153 G HA2 0.032 3.992 3.960 -0.001 0.000 0.243 153 G HA3 0.032 3.992 3.960 -0.001 0.000 0.243 153 G C 0.239 175.164 174.900 0.041 0.000 1.107 153 G CA -0.229 44.910 45.100 0.064 0.000 0.771 153 G HN 0.072 nan 8.290 nan 0.000 0.544 154 K N 0.634 121.005 120.400 -0.050 0.000 2.237 154 K HA 0.446 4.765 4.320 -0.001 0.000 0.270 154 K C 0.832 177.403 176.600 -0.049 0.000 1.015 154 K CA -0.124 56.136 56.287 -0.045 0.000 0.949 154 K CB 1.320 33.783 32.500 -0.062 0.000 0.976 154 K HN 0.129 nan 8.250 nan 0.000 0.472 155 G N 1.063 109.847 108.800 -0.028 0.000 2.537 155 G HA2 0.264 4.224 3.960 -0.001 0.000 0.297 155 G HA3 0.264 4.224 3.960 -0.001 0.000 0.297 155 G C 0.816 175.693 174.900 -0.038 0.000 1.310 155 G CA -0.571 44.508 45.100 -0.034 0.000 1.027 155 G HN 0.557 nan 8.290 nan 0.000 0.505 156 I N -0.187 120.362 120.570 -0.035 0.000 2.260 156 I HA 0.097 4.266 4.170 -0.001 0.000 0.237 156 I C 1.614 177.718 176.117 -0.022 0.000 1.075 156 I CA 1.006 62.286 61.300 -0.034 0.000 1.376 156 I CB -0.225 37.755 38.000 -0.034 0.000 1.107 156 I HN 0.306 nan 8.210 nan 0.000 0.420 157 L N 1.187 122.403 121.223 -0.011 0.000 2.313 157 L HA 0.791 5.130 4.340 -0.001 0.000 0.273 157 L C 0.622 177.495 176.870 0.005 0.000 1.028 157 L CA -0.243 54.594 54.840 -0.004 0.000 0.871 157 L CB -0.577 41.482 42.059 -0.001 0.000 1.242 157 L HN 0.496 nan 8.230 nan 0.000 0.434 158 G N 2.338 111.139 108.800 0.001 0.000 2.804 158 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.230 158 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.230 158 G C 0.474 175.382 174.900 0.014 0.000 1.386 158 G CA 0.239 45.344 45.100 0.008 0.000 0.875 158 G HN 1.102 nan 8.290 nan 0.000 0.557 159 N N 0.426 119.141 118.700 0.025 0.000 2.205 159 N HA 0.382 5.121 4.740 -0.001 0.000 0.201 159 N C 1.196 176.757 175.510 0.085 0.000 1.128 159 N CA 0.703 53.778 53.050 0.041 0.000 0.867 159 N CB 0.542 39.042 38.487 0.022 0.000 0.996 159 N HN 1.116 nan 8.380 nan 0.000 0.503 160 A N 1.422 124.295 122.820 0.087 0.000 2.520 160 A HA 0.136 4.455 4.320 -0.001 0.000 0.235 160 A C 0.502 178.186 177.584 0.166 0.000 1.065 160 A CA -0.061 52.053 52.037 0.129 0.000 0.764 160 A CB 0.082 19.155 19.000 0.121 0.000 1.002 160 A HN 0.057 nan 8.150 nan 0.000 0.502 161 I N 2.654 123.363 120.570 0.233 0.000 2.598 161 I HA 0.031 4.200 4.170 -0.001 0.000 0.284 161 I C 1.120 177.345 176.117 0.180 0.000 1.140 161 I CA 0.344 61.782 61.300 0.231 0.000 1.420 161 I CB 0.387 38.574 38.000 0.311 0.000 1.387 161 I HN 0.701 nan 8.210 nan 0.000 0.553 162 K N 5.025 125.454 120.400 0.048 0.000 2.211 162 K HA 0.084 4.404 4.320 -0.001 0.000 0.201 162 K C 0.308 176.916 176.600 0.014 0.000 1.052 162 K CA 0.887 57.223 56.287 0.083 0.000 0.973 162 K CB 0.834 33.371 32.500 0.062 0.000 0.766 162 K HN 0.666 nan 8.250 nan 0.000 0.466 163 W N 0.551 121.397 121.300 -0.757 0.000 2.895 163 W HA 0.177 4.836 4.660 -0.002 0.000 0.377 163 W C -1.220 174.634 176.519 -1.107 0.000 1.191 163 W CA -0.745 55.951 57.345 -1.081 0.000 1.179 163 W CB 0.692 29.928 29.460 -0.373 0.000 1.469 163 W HN -0.229 nan 8.180 nan 0.000 0.577 164 N N 1.442 119.502 118.700 -1.067 0.000 2.395 164 N HA 0.037 4.777 4.740 -0.001 0.000 0.246 164 N C -0.372 175.051 175.510 -0.145 0.000 1.246 164 N CA 1.115 53.808 53.050 -0.596 0.000 0.879 164 N CB -0.144 38.064 38.487 -0.466 0.000 1.098 164 N HN 0.380 nan 8.380 nan 0.000 0.444 165 F N -2.090 117.806 119.950 -0.091 0.000 3.071 165 F HA -0.226 4.301 4.527 -0.000 0.000 0.295 165 F C 0.500 176.291 175.800 -0.015 0.000 0.919 165 F CA 0.230 58.211 58.000 -0.031 0.000 1.050 165 F CB -2.609 36.373 39.000 -0.029 0.000 1.040 165 F HN 0.238 nan 8.300 nan 0.000 0.692 166 T N 0.791 115.402 114.554 0.095 0.000 2.907 166 T HA 0.523 4.872 4.350 -0.001 0.000 0.298 166 T C 0.330 175.095 174.700 0.108 0.000 1.017 166 T CA -0.321 61.818 62.100 0.065 0.000 1.118 166 T CB 1.357 70.258 68.868 0.055 0.000 0.948 166 T HN 0.146 nan 8.240 nan 0.000 0.531 167 K N 1.715 122.097 120.400 -0.029 0.000 2.397 167 K HA 0.534 4.854 4.320 -0.001 0.000 0.253 167 K C -1.302 175.199 176.600 -0.166 0.000 0.932 167 K CA -0.423 55.876 56.287 0.019 0.000 0.795 167 K CB 1.501 34.017 32.500 0.027 0.000 1.159 167 K HN 0.407 nan 8.250 nan 0.000 0.424 168 F N 2.465 122.406 119.950 -0.014 0.000 2.458 168 F HA 0.392 4.918 4.527 -0.002 0.000 0.336 168 F C -0.350 175.416 175.800 -0.056 0.000 1.114 168 F CA -1.110 56.837 58.000 -0.087 0.000 0.987 168 F CB 1.164 40.007 39.000 -0.261 0.000 1.130 168 F HN 0.206 nan 8.300 nan 0.000 0.458 169 L N 5.392 126.686 121.223 0.120 0.000 2.275 169 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 169 L C -0.941 175.880 176.870 -0.082 0.000 1.046 169 L CA -0.296 54.554 54.840 0.016 0.000 0.805 169 L CB 0.327 42.403 42.059 0.029 0.000 1.193 169 L HN 0.319 nan 8.230 nan 0.000 0.426 170 I N 4.245 124.764 120.570 -0.085 0.000 2.465 170 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 170 I C -0.271 175.801 176.117 -0.074 0.000 1.014 170 I CA -0.738 60.516 61.300 -0.076 0.000 1.093 170 I CB 1.461 39.446 38.000 -0.025 0.000 1.267 170 I HN 0.624 nan 8.210 nan 0.000 0.431 171 D N 5.695 126.042 120.400 -0.088 0.000 2.445 171 D HA 0.178 4.817 4.640 -0.001 0.000 0.260 171 D C 0.612 176.985 176.300 0.121 0.000 1.243 171 D CA -0.378 53.616 54.000 -0.009 0.000 1.032 171 D CB 1.025 41.827 40.800 0.003 0.000 1.090 171 D HN 0.382 nan 8.370 nan 0.000 0.544 172 K N -0.970 119.531 120.400 0.168 0.000 2.283 172 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 172 K C 0.842 177.603 176.600 0.269 0.000 1.048 172 K CA 0.654 57.067 56.287 0.209 0.000 0.948 172 K CB -0.146 32.438 32.500 0.141 0.000 0.742 172 K HN 0.337 nan 8.250 nan 0.000 0.458 173 N N 0.006 118.820 118.700 0.190 0.000 2.336 173 N HA 0.004 4.744 4.740 -0.001 0.000 0.189 173 N C 0.803 176.280 175.510 -0.055 0.000 1.113 173 N CA 0.833 53.989 53.050 0.177 0.000 0.858 173 N CB 1.127 39.679 38.487 0.108 0.000 0.970 173 N HN 0.340 nan 8.380 nan 0.000 0.471 174 G N 0.462 109.169 108.800 -0.156 0.000 2.143 174 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.249 174 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.249 174 G C 0.151 175.007 174.900 -0.073 0.000 0.981 174 G CA 0.090 44.938 45.100 -0.421 0.000 0.665 174 G HN 0.379 nan 8.290 nan 0.000 0.528 175 C N 0.343 119.651 119.300 0.013 0.000 2.466 175 C HA 0.594 5.053 4.460 -0.001 0.000 0.379 175 C C 1.303 176.289 174.990 -0.007 0.000 1.251 175 C CA -0.881 58.184 59.018 0.078 0.000 2.263 175 C CB 1.181 28.949 27.740 0.047 0.000 2.511 175 C HN 0.408 nan 8.230 nan 0.000 0.573 176 V N 4.124 123.995 119.914 -0.073 0.000 2.479 176 V HA 0.128 4.248 4.120 -0.001 0.000 0.281 176 V C 0.993 177.006 176.094 -0.135 0.000 1.031 176 V CA 0.589 62.805 62.300 -0.140 0.000 1.038 176 V CB 0.887 32.555 31.823 -0.257 0.000 0.981 176 V HN 0.912 nan 8.190 nan 0.000 0.478 177 V N 1.913 121.724 119.914 -0.171 0.000 3.570 177 V HA 0.483 4.602 4.120 -0.001 0.000 0.257 177 V C 0.406 176.395 176.094 -0.176 0.000 1.272 177 V CA 0.365 62.546 62.300 -0.199 0.000 1.079 177 V CB -0.095 31.462 31.823 -0.444 0.000 0.829 177 V HN 0.733 nan 8.190 nan 0.000 0.454 178 K N 0.365 120.651 120.400 -0.189 0.000 2.587 178 K HA 0.571 4.891 4.320 -0.001 0.000 0.276 178 K C -1.323 175.063 176.600 -0.356 0.000 0.956 178 K CA -0.686 55.425 56.287 -0.295 0.000 0.857 178 K CB 2.682 34.955 32.500 -0.378 0.000 1.431 178 K HN 0.265 nan 8.250 nan 0.000 0.420 179 R N 2.784 122.968 120.500 -0.526 0.000 2.599 179 R HA 0.409 4.749 4.340 -0.001 0.000 0.295 179 R C -1.641 174.249 176.300 -0.683 0.000 0.963 179 R CA -0.479 55.248 56.100 -0.622 0.000 0.883 179 R CB 0.890 30.840 30.300 -0.583 0.000 1.171 179 R HN 0.557 nan 8.270 nan 0.000 0.450 180 Y N 1.488 121.587 120.300 -0.335 0.000 2.350 180 Y HA 0.454 5.004 4.550 -0.001 0.000 0.338 180 Y C 0.933 176.715 175.900 -0.196 0.000 0.961 180 Y CA -0.718 57.259 58.100 -0.206 0.000 1.100 180 Y CB 2.250 40.622 38.460 -0.147 0.000 1.179 180 Y HN 0.789 nan 8.280 nan 0.000 0.454 181 G N 2.252 111.045 108.800 -0.011 0.000 2.621 181 G HA2 0.266 4.226 3.960 -0.001 0.000 0.271 181 G HA3 0.266 4.226 3.960 -0.001 0.000 0.271 181 G C -1.927 172.991 174.900 0.031 0.000 1.236 181 G CA -1.507 43.580 45.100 -0.021 0.000 0.958 181 G HN 0.418 nan 8.290 nan 0.000 0.512 182 P HA -0.051 nan 4.420 nan 0.000 0.225 182 P C 1.708 179.045 177.300 0.062 0.000 1.148 182 P CA 1.046 64.203 63.100 0.095 0.000 0.779 182 P CB 0.159 31.941 31.700 0.138 0.000 0.780 183 M N -1.070 118.546 119.600 0.027 0.000 2.561 183 M HA 0.055 4.535 4.480 -0.001 0.000 0.238 183 M C 0.166 176.473 176.300 0.011 0.000 1.131 183 M CA 0.788 56.093 55.300 0.010 0.000 1.046 183 M CB -0.440 32.156 32.600 -0.007 0.000 1.532 183 M HN 0.030 nan 8.290 nan 0.000 0.497 184 E N 2.459 122.673 120.200 0.024 0.000 2.081 184 E HA 0.140 4.490 4.350 -0.001 0.000 0.276 184 E C -0.195 176.392 176.600 -0.022 0.000 0.950 184 E CA -0.299 56.114 56.400 0.021 0.000 0.776 184 E CB 0.894 30.647 29.700 0.089 0.000 1.094 184 E HN 0.297 nan 8.360 nan 0.000 0.402 185 E N 3.611 123.786 120.200 -0.042 0.000 2.398 185 E HA 0.043 4.393 4.350 -0.001 0.000 0.263 185 E C -1.862 174.668 176.600 -0.115 0.000 1.046 185 E CA -1.628 54.727 56.400 -0.075 0.000 0.908 185 E CB 0.805 30.470 29.700 -0.060 0.000 0.963 185 E HN 0.135 nan 8.360 nan 0.000 0.431 186 P HA -0.173 nan 4.420 nan 0.000 0.217 186 P C 1.182 178.388 177.300 -0.156 0.000 1.148 186 P CA 1.170 64.168 63.100 -0.171 0.000 0.828 186 P CB 0.070 31.689 31.700 -0.135 0.000 0.783 187 L N -1.493 119.677 121.223 -0.088 0.000 2.265 187 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 187 L C 2.179 179.005 176.870 -0.073 0.000 1.117 187 L CA 0.832 55.642 54.840 -0.050 0.000 0.782 187 L CB -0.838 41.216 42.059 -0.007 0.000 0.914 187 L HN -0.115 nan 8.230 nan 0.000 0.441 188 V N 0.390 120.242 119.914 -0.104 0.000 2.568 188 V HA -0.297 3.823 4.120 -0.001 0.000 0.253 188 V C 2.213 178.213 176.094 -0.157 0.000 1.072 188 V CA 1.689 63.933 62.300 -0.093 0.000 1.084 188 V CB -0.369 31.417 31.823 -0.062 0.000 0.676 188 V HN 0.405 nan 8.190 nan 0.000 0.469 189 I N -0.213 120.156 120.570 -0.335 0.000 2.617 189 I HA -0.177 3.992 4.170 -0.001 0.000 0.256 189 I C 2.457 178.456 176.117 -0.197 0.000 1.167 189 I CA 1.223 62.259 61.300 -0.439 0.000 1.469 189 I CB -0.366 37.262 38.000 -0.619 0.000 1.098 189 I HN 0.399 nan 8.210 nan 0.000 0.436 190 E N 2.512 122.627 120.200 -0.143 0.000 2.097 190 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 190 E C 2.133 178.671 176.600 -0.104 0.000 1.000 190 E CA 1.831 58.159 56.400 -0.120 0.000 0.804 190 E CB 0.000 29.702 29.700 0.003 0.000 0.740 190 E HN 0.560 nan 8.360 nan 0.000 0.454 191 K N -0.340 120.034 120.400 -0.042 0.000 2.283 191 K HA -0.132 4.187 4.320 -0.001 0.000 0.202 191 K C 1.015 177.602 176.600 -0.022 0.000 1.048 191 K CA 1.582 57.860 56.287 -0.016 0.000 0.948 191 K CB 0.168 32.672 32.500 0.006 0.000 0.742 191 K HN 0.066 nan 8.250 nan 0.000 0.458 192 D N 1.097 121.491 120.400 -0.010 0.000 2.333 192 D HA 0.049 4.689 4.640 -0.001 0.000 0.208 192 D C 1.940 178.251 176.300 0.018 0.000 0.984 192 D CA 0.401 54.435 54.000 0.057 0.000 0.873 192 D CB 0.103 41.016 40.800 0.187 0.000 0.935 192 D HN 0.190 nan 8.370 nan 0.000 0.521 193 L N 0.983 122.098 121.223 -0.180 0.000 2.046 193 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 193 L C -0.456 175.998 176.870 -0.694 0.000 1.077 193 L CA 1.295 55.828 54.840 -0.513 0.000 0.747 193 L CB -1.655 39.911 42.059 -0.822 0.000 0.896 193 L HN -0.001 nan 8.230 nan 0.000 0.432 194 P HA -0.215 nan 4.420 nan 0.000 0.218 194 P C 1.453 178.676 177.300 -0.129 0.000 1.146 194 P CA 1.414 64.430 63.100 -0.139 0.000 0.813 194 P CB -0.217 31.496 31.700 0.023 0.000 0.778 195 H N -1.885 116.995 119.070 -0.317 0.000 2.457 195 H HA -0.112 4.443 4.556 -0.001 0.000 0.294 195 H C 0.952 175.920 175.328 -0.600 0.000 1.064 195 H CA 1.259 57.020 56.048 -0.478 0.000 1.330 195 H CB 0.090 29.443 29.762 -0.682 0.000 1.395 195 H HN 0.180 nan 8.280 nan 0.000 0.541 196 Y N -1.061 119.116 120.300 -0.205 0.000 2.478 196 Y HA 0.078 4.628 4.550 -0.000 0.000 0.261 196 Y C 0.668 176.542 175.900 -0.045 0.000 1.127 196 Y CA -0.570 57.423 58.100 -0.177 0.000 1.288 196 Y CB -0.031 38.353 38.460 -0.127 0.000 1.084 196 Y HN -0.021 nan 8.280 nan 0.000 0.530 197 F N 0.000 119.992 119.950 0.071 0.000 2.286 197 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 197 F CA 0.000 58.038 58.000 0.063 0.000 1.383 197 F CB 0.000 39.037 39.000 0.062 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574