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 2hqt_1_K DATA FIRST_RESID 4 DATA SEQUENCE SDLVTKFESL IISKYPXSFT KEQSAQAAQW ESVLKSGQIQ PHLDQLNLVL DATA SEQUENCE RDNTFIVSTL YPTSTDVHVF EVALPLIKDL VASSKDVKST YTTYRHILRW DATA SEQUENCE IDYMQNLLEV SSTDKLEI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.641 174.600 0.069 0.000 1.055 4 S CA 0.000 58.244 58.200 0.074 0.000 1.107 4 S CB 0.000 63.252 63.200 0.087 0.000 0.593 5 D N 0.282 120.716 120.400 0.057 0.000 2.219 5 D HA 0.171 4.811 4.640 0.000 0.000 0.205 5 D C 1.769 178.108 176.300 0.065 0.000 0.970 5 D CA 1.455 55.486 54.000 0.052 0.000 0.851 5 D CB -0.503 40.321 40.800 0.040 0.000 0.943 5 D HN 0.524 nan 8.370 nan 0.000 0.488 6 L N -0.170 121.103 121.223 0.082 0.000 2.131 6 L HA -0.022 4.318 4.340 0.000 0.000 0.206 6 L C 2.851 179.785 176.870 0.107 0.000 1.087 6 L CA 0.412 55.311 54.840 0.099 0.000 0.767 6 L CB 0.120 42.257 42.059 0.131 0.000 0.917 6 L HN 0.194 nan 8.230 nan 0.000 0.441 7 V N -0.772 119.206 119.914 0.107 0.000 2.453 7 V HA -0.229 3.891 4.120 0.000 0.000 0.247 7 V C 2.512 178.692 176.094 0.143 0.000 1.048 7 V CA 2.105 64.481 62.300 0.126 0.000 1.049 7 V CB -0.650 31.257 31.823 0.141 0.000 0.672 7 V HN 0.448 nan 8.190 nan 0.000 0.457 8 T N -0.120 114.493 114.554 0.098 0.000 2.708 8 T HA -0.250 4.101 4.350 0.000 0.000 0.266 8 T C 1.986 176.717 174.700 0.052 0.000 1.037 8 T CA 1.941 64.080 62.100 0.065 0.000 1.146 8 T CB -0.225 68.670 68.868 0.045 0.000 0.865 8 T HN 0.352 nan 8.240 nan 0.000 0.435 9 K N 1.022 121.460 120.400 0.063 0.000 2.020 9 K HA -0.114 4.206 4.320 0.000 0.000 0.212 9 K C 1.862 178.496 176.600 0.057 0.000 1.050 9 K CA 1.481 57.796 56.287 0.048 0.000 0.929 9 K CB -0.804 31.728 32.500 0.053 0.000 0.714 9 K HN 0.317 nan 8.250 nan 0.000 0.443 10 F N 1.435 121.356 119.950 -0.049 0.000 2.102 10 F HA -0.104 4.423 4.527 0.000 0.000 0.298 10 F C 1.966 177.727 175.800 -0.064 0.000 1.105 10 F CA 1.949 59.907 58.000 -0.070 0.000 1.239 10 F CB -0.459 38.488 39.000 -0.088 0.000 0.991 10 F HN 0.194 nan 8.300 nan 0.000 0.474 11 E N 0.031 120.175 120.200 -0.093 0.000 2.268 11 E HA -0.143 4.207 4.350 0.000 0.000 0.195 11 E C 2.231 178.719 176.600 -0.187 0.000 0.995 11 E CA 1.087 57.374 56.400 -0.188 0.000 0.836 11 E CB -0.279 29.407 29.700 -0.023 0.000 0.763 11 E HN 0.478 nan 8.360 nan 0.000 0.491 12 S N -0.695 114.924 115.700 -0.134 0.000 2.481 12 S HA -0.013 4.457 4.470 0.000 0.000 0.231 12 S C 0.736 175.246 174.600 -0.150 0.000 0.996 12 S CA 0.065 58.197 58.200 -0.112 0.000 0.942 12 S CB -0.230 62.930 63.200 -0.067 0.000 0.768 12 S HN 0.110 nan 8.310 nan 0.000 0.520 13 L N 1.622 122.708 121.223 -0.228 0.000 2.357 13 L HA 0.452 4.792 4.340 0.000 0.000 0.273 13 L C 1.629 178.342 176.870 -0.263 0.000 1.080 13 L CA -0.768 53.935 54.840 -0.228 0.000 0.803 13 L CB 1.088 42.998 42.059 -0.249 0.000 1.174 13 L HN 0.165 nan 8.230 nan 0.000 0.443 14 I N 0.106 120.555 120.570 -0.201 0.000 2.361 14 I HA -0.219 3.951 4.170 0.000 0.000 0.251 14 I C 2.153 178.114 176.117 -0.261 0.000 1.133 14 I CA 1.272 62.450 61.300 -0.203 0.000 1.413 14 I CB -0.236 37.670 38.000 -0.156 0.000 1.073 14 I HN 0.619 nan 8.210 nan 0.000 0.424 15 I N 2.014 122.423 120.570 -0.269 0.000 2.502 15 I HA -0.314 3.856 4.170 0.000 0.000 0.258 15 I C 2.549 178.463 176.117 -0.339 0.000 1.172 15 I CA 1.762 62.880 61.300 -0.304 0.000 1.430 15 I CB 0.006 37.902 38.000 -0.173 0.000 1.086 15 I HN 0.566 nan 8.210 nan 0.000 0.440 16 S N -0.617 114.778 115.700 -0.509 0.000 2.489 16 S HA -0.097 4.373 4.470 0.000 0.000 0.228 16 S C 1.714 176.134 174.600 -0.301 0.000 0.995 16 S CA 0.397 58.205 58.200 -0.653 0.000 0.934 16 S CB -0.159 62.324 63.200 -1.194 0.000 0.771 16 S HN 0.435 nan 8.310 nan 0.000 0.522 17 K N 0.506 120.753 120.400 -0.255 0.000 2.399 17 K HA 0.228 4.548 4.320 0.000 0.000 0.204 17 K C -0.321 176.187 176.600 -0.153 0.000 1.023 17 K CA -0.005 56.178 56.287 -0.172 0.000 1.127 17 K CB 0.526 32.933 32.500 -0.156 0.000 0.856 17 K HN 0.594 nan 8.250 nan 0.000 0.514 18 Y N 2.560 122.749 120.300 -0.186 0.000 2.417 18 Y HA 0.424 4.974 4.550 0.000 0.000 0.336 18 Y C -2.366 173.500 175.900 -0.057 0.000 0.961 18 Y CA -2.964 55.026 58.100 -0.182 0.000 1.215 18 Y CB -0.054 38.158 38.460 -0.412 0.000 1.120 18 Y HN -0.003 nan 8.280 nan 0.000 0.499 22 F N 4.483 124.465 119.950 0.053 0.000 2.439 22 F HA 0.005 4.532 4.527 0.000 0.000 0.417 22 F C 1.839 177.663 175.800 0.041 0.000 0.957 22 F CA 0.687 58.718 58.000 0.050 0.000 1.146 22 F CB 0.387 39.419 39.000 0.054 0.000 0.911 22 F HN 0.439 nan 8.300 nan 0.000 0.531 23 T N 0.802 115.460 114.554 0.173 0.000 2.726 23 T HA 0.239 4.589 4.350 0.000 0.000 0.294 23 T C 1.231 175.970 174.700 0.065 0.000 1.013 23 T CA -0.290 61.863 62.100 0.088 0.000 0.996 23 T CB 1.186 70.078 68.868 0.040 0.000 1.016 23 T HN 0.695 nan 8.240 nan 0.000 0.529 24 K N 0.231 120.657 120.400 0.044 0.000 2.032 24 K HA -0.040 4.280 4.320 0.000 0.000 0.209 24 K C 2.735 179.337 176.600 0.002 0.000 1.048 24 K CA 2.478 58.784 56.287 0.031 0.000 0.927 24 K CB -2.036 30.477 32.500 0.022 0.000 0.712 24 K HN 0.957 nan 8.250 nan 0.000 0.441 25 E N 1.072 121.262 120.200 -0.015 0.000 2.085 25 E HA -0.282 4.069 4.350 0.000 0.000 0.194 25 E C 2.191 178.740 176.600 -0.084 0.000 0.994 25 E CA 1.667 58.044 56.400 -0.038 0.000 0.801 25 E CB -0.658 29.021 29.700 -0.034 0.000 0.743 25 E HN 0.854 nan 8.360 nan 0.000 0.453 26 Q N -0.012 119.705 119.800 -0.139 0.000 2.119 26 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 26 Q C 2.706 178.456 176.000 -0.416 0.000 0.972 26 Q CA 1.645 57.231 55.803 -0.361 0.000 0.847 26 Q CB 0.062 28.468 28.738 -0.553 0.000 0.903 26 Q HN 0.571 nan 8.270 nan 0.000 0.433 27 S N 0.945 116.559 115.700 -0.142 0.000 2.382 27 S HA -0.163 4.307 4.470 0.000 0.000 0.228 27 S C 2.075 176.687 174.600 0.021 0.000 1.027 27 S CA 0.926 59.160 58.200 0.057 0.000 0.991 27 S CB -0.325 62.966 63.200 0.152 0.000 0.823 27 S HN 0.484 nan 8.310 nan 0.000 0.469 28 A N 2.219 125.030 122.820 -0.015 0.000 1.851 28 A HA -0.241 4.079 4.320 0.000 0.000 0.216 28 A C 2.198 179.762 177.584 -0.034 0.000 1.195 28 A CA 1.759 53.783 52.037 -0.022 0.000 0.622 28 A CB -0.909 18.072 19.000 -0.031 0.000 0.831 28 A HN 0.598 nan 8.150 nan 0.000 0.444 29 Q N -0.439 119.336 119.800 -0.043 0.000 2.062 29 Q HA -0.223 4.117 4.340 0.000 0.000 0.209 29 Q C 2.403 178.472 176.000 0.115 0.000 0.996 29 Q CA 1.754 57.567 55.803 0.016 0.000 0.859 29 Q CB -0.558 28.202 28.738 0.036 0.000 0.920 29 Q HN 0.669 nan 8.270 nan 0.000 0.415 30 A N 1.328 124.197 122.820 0.082 0.000 1.902 30 A HA -0.120 4.200 4.320 0.000 0.000 0.217 30 A C 2.388 180.076 177.584 0.174 0.000 1.181 30 A CA 1.710 53.862 52.037 0.190 0.000 0.623 30 A CB -0.876 18.270 19.000 0.243 0.000 0.818 30 A HN 0.429 nan 8.150 nan 0.000 0.443 31 A N -0.664 122.215 122.820 0.098 0.000 1.877 31 A HA -0.231 4.089 4.320 0.000 0.000 0.216 31 A C 2.226 179.806 177.584 -0.006 0.000 1.186 31 A CA 1.878 53.949 52.037 0.055 0.000 0.620 31 A CB -0.676 18.344 19.000 0.033 0.000 0.822 31 A HN 0.691 nan 8.150 nan 0.000 0.443 32 Q N -1.324 118.426 119.800 -0.084 0.000 2.077 32 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 32 Q C 1.940 177.736 176.000 -0.340 0.000 0.989 32 Q CA 2.245 57.895 55.803 -0.254 0.000 0.853 32 Q CB -0.297 28.208 28.738 -0.388 0.000 0.907 32 Q HN 0.806 nan 8.270 nan 0.000 0.418 33 W N 0.959 122.224 121.300 -0.059 0.000 2.388 33 W HA -0.090 4.570 4.660 0.000 0.000 0.294 33 W C 2.272 178.765 176.519 -0.044 0.000 1.212 33 W CA 0.998 58.303 57.345 -0.067 0.000 1.271 33 W CB -0.136 29.307 29.460 -0.028 0.000 1.126 33 W HN 0.395 nan 8.180 nan 0.000 0.535 34 E N 0.337 120.646 120.200 0.181 0.000 2.033 34 E HA -0.261 4.089 4.350 0.000 0.000 0.199 34 E C 2.198 178.815 176.600 0.028 0.000 1.011 34 E CA 2.238 58.697 56.400 0.097 0.000 0.815 34 E CB -0.427 29.325 29.700 0.085 0.000 0.755 34 E HN 0.024 nan 8.360 nan 0.000 0.451 35 S N -0.308 115.382 115.700 -0.017 0.000 2.378 35 S HA -0.221 4.250 4.470 0.000 0.000 0.229 35 S C 2.007 176.563 174.600 -0.074 0.000 1.052 35 S CA 1.535 59.702 58.200 -0.055 0.000 1.084 35 S CB -0.419 62.725 63.200 -0.094 0.000 0.950 35 S HN 0.219 nan 8.310 nan 0.000 0.440 36 V N 1.850 121.681 119.914 -0.139 0.000 2.287 36 V HA -0.194 3.926 4.120 0.000 0.000 0.248 36 V C 2.200 178.280 176.094 -0.024 0.000 1.053 36 V CA 1.742 63.932 62.300 -0.183 0.000 1.027 36 V CB -0.755 30.840 31.823 -0.380 0.000 0.646 36 V HN 0.398 nan 8.190 nan 0.000 0.447 37 L N 0.130 121.379 121.223 0.044 0.000 1.994 37 L HA -0.243 4.097 4.340 0.000 0.000 0.208 37 L C 2.621 179.501 176.870 0.015 0.000 1.071 37 L CA 2.357 57.228 54.840 0.052 0.000 0.745 37 L CB -0.746 41.349 42.059 0.061 0.000 0.892 37 L HN 0.399 nan 8.230 nan 0.000 0.431 38 K N 0.716 121.116 120.400 0.001 0.000 2.044 38 K HA -0.209 4.112 4.320 0.000 0.000 0.210 38 K C 1.917 178.517 176.600 0.000 0.000 1.049 38 K CA 2.089 58.372 56.287 -0.006 0.000 0.927 38 K CB -0.378 32.116 32.500 -0.009 0.000 0.713 38 K HN 0.316 nan 8.250 nan 0.000 0.443 39 S N -0.891 114.810 115.700 0.001 0.000 2.650 39 S HA 0.177 4.647 4.470 0.000 0.000 0.219 39 S C 1.242 175.855 174.600 0.022 0.000 0.960 39 S CA 0.099 58.304 58.200 0.008 0.000 0.925 39 S CB -0.252 62.952 63.200 0.006 0.000 0.775 39 S HN 0.716 nan 8.310 nan 0.000 0.525 40 G N 1.444 110.259 108.800 0.026 0.000 2.198 40 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 40 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 40 G C 0.172 175.108 174.900 0.059 0.000 1.025 40 G CA 0.324 45.446 45.100 0.037 0.000 0.769 40 G HN 0.581 nan 8.290 nan 0.000 0.507 41 Q N -0.388 119.459 119.800 0.079 0.000 2.302 41 Q HA 0.351 4.691 4.340 0.000 0.000 0.332 41 Q C 1.732 177.871 176.000 0.232 0.000 0.913 41 Q CA -0.671 55.221 55.803 0.147 0.000 1.098 41 Q CB 0.256 29.104 28.738 0.182 0.000 1.236 41 Q HN 0.505 nan 8.270 nan 0.000 0.436 42 I N 0.587 121.257 120.570 0.166 0.000 2.406 42 I HA -0.214 3.956 4.170 0.000 0.000 0.249 42 I C 2.368 178.610 176.117 0.207 0.000 1.122 42 I CA 1.247 62.671 61.300 0.206 0.000 1.431 42 I CB -0.215 37.874 38.000 0.148 0.000 1.087 42 I HN 0.394 nan 8.210 nan 0.000 0.424 43 Q N 1.445 121.325 119.800 0.133 0.000 2.096 43 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 43 Q C -0.648 175.412 176.000 0.100 0.000 0.982 43 Q CA 1.848 57.705 55.803 0.091 0.000 0.850 43 Q CB -1.202 27.568 28.738 0.053 0.000 0.901 43 Q HN 0.292 nan 8.270 nan 0.000 0.422 44 P HA -0.086 nan 4.420 nan 0.000 0.225 44 P C 0.344 177.610 177.300 -0.056 0.000 1.148 44 P CA 1.135 64.242 63.100 0.012 0.000 0.779 44 P CB -0.178 31.505 31.700 -0.029 0.000 0.780 45 H N -1.695 117.434 119.070 0.099 0.000 2.517 45 H HA 0.242 4.798 4.556 0.000 0.000 0.282 45 H C 1.699 177.150 175.328 0.205 0.000 1.023 45 H CA -0.009 56.127 56.048 0.146 0.000 1.169 45 H CB 0.078 29.950 29.762 0.182 0.000 1.454 45 H HN 0.175 nan 8.280 nan 0.000 0.556 46 L N 0.241 121.602 121.223 0.230 0.000 2.093 46 L HA -0.167 4.173 4.340 0.000 0.000 0.208 46 L C 1.923 178.940 176.870 0.244 0.000 1.085 46 L CA 1.048 56.000 54.840 0.187 0.000 0.755 46 L CB -0.080 42.028 42.059 0.081 0.000 0.904 46 L HN 0.131 nan 8.230 nan 0.000 0.435 47 D N -0.440 120.100 120.400 0.233 0.000 2.117 47 D HA -0.244 4.396 4.640 0.000 0.000 0.197 47 D C 2.088 178.490 176.300 0.170 0.000 0.987 47 D CA 1.119 55.237 54.000 0.196 0.000 0.829 47 D CB -0.073 40.797 40.800 0.118 0.000 0.961 47 D HN 0.364 nan 8.370 nan 0.000 0.460 48 Q N -0.125 119.785 119.800 0.184 0.000 2.084 48 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 48 Q C 2.196 178.362 176.000 0.276 0.000 0.978 48 Q CA 0.749 56.677 55.803 0.209 0.000 0.844 48 Q CB -0.124 28.751 28.738 0.228 0.000 0.898 48 Q HN 0.154 nan 8.270 nan 0.000 0.426 49 L N 1.473 122.894 121.223 0.330 0.000 2.042 49 L HA -0.212 4.128 4.340 0.000 0.000 0.210 49 L C 1.997 178.864 176.870 -0.005 0.000 1.076 49 L CA 2.007 56.902 54.840 0.092 0.000 0.749 49 L CB -0.945 41.058 42.059 -0.095 0.000 0.893 49 L HN 0.353 nan 8.230 nan 0.000 0.432 50 N N -0.639 118.125 118.700 0.106 0.000 2.104 50 N HA -0.228 4.512 4.740 0.000 0.000 0.190 50 N C 1.957 177.570 175.510 0.172 0.000 1.024 50 N CA 1.653 54.805 53.050 0.170 0.000 0.853 50 N CB -0.089 38.548 38.487 0.251 0.000 1.008 50 N HN 0.360 nan 8.380 nan 0.000 0.424 51 L N 1.339 122.638 121.223 0.126 0.000 2.046 51 L HA -0.084 4.256 4.340 0.000 0.000 0.208 51 L C 2.306 179.173 176.870 -0.005 0.000 1.077 51 L CA 1.188 56.066 54.840 0.064 0.000 0.747 51 L CB -0.721 41.376 42.059 0.064 0.000 0.896 51 L HN -0.044 nan 8.230 nan 0.000 0.432 52 V N -0.246 119.680 119.914 0.020 0.000 2.287 52 V HA -0.323 3.797 4.120 0.000 0.000 0.248 52 V C 2.521 178.550 176.094 -0.108 0.000 1.053 52 V CA 2.168 64.458 62.300 -0.017 0.000 1.027 52 V CB -0.591 31.259 31.823 0.044 0.000 0.646 52 V HN 0.436 nan 8.190 nan 0.000 0.447 53 L N -0.494 120.642 121.223 -0.145 0.000 2.376 53 L HA -0.099 4.242 4.340 0.000 0.000 0.219 53 L C 2.628 179.394 176.870 -0.175 0.000 1.133 53 L CA 1.010 55.744 54.840 -0.176 0.000 0.816 53 L CB -0.575 41.367 42.059 -0.195 0.000 0.933 53 L HN 0.289 nan 8.230 nan 0.000 0.449 54 R N 0.412 120.734 120.500 -0.296 0.000 2.091 54 R HA -0.191 4.149 4.340 0.000 0.000 0.238 54 R C 1.125 177.202 176.300 -0.371 0.000 1.136 54 R CA 2.004 57.678 56.100 -0.711 0.000 0.959 54 R CB 0.049 29.932 30.300 -0.694 0.000 0.856 54 R HN 0.322 nan 8.270 nan 0.000 0.437 55 D N -0.731 119.531 120.400 -0.230 0.000 2.417 55 D HA 0.114 4.754 4.640 0.000 0.000 0.207 55 D C -0.406 175.813 176.300 -0.136 0.000 1.075 55 D CA 0.300 54.205 54.000 -0.157 0.000 0.851 55 D CB 0.370 41.101 40.800 -0.115 0.000 0.976 55 D HN 0.175 nan 8.370 nan 0.000 0.505 56 N N -0.049 118.560 118.700 -0.153 0.000 2.295 56 N HA 0.133 4.873 4.740 0.000 0.000 0.293 56 N C 0.548 175.928 175.510 -0.217 0.000 1.040 56 N CA -0.123 52.836 53.050 -0.152 0.000 0.840 56 N CB 2.426 40.843 38.487 -0.116 0.000 1.468 56 N HN -0.272 nan 8.380 nan 0.000 0.478 57 T N 1.086 115.469 114.554 -0.284 0.000 2.652 57 T HA -0.024 4.326 4.350 0.000 0.000 0.267 57 T C 0.374 174.626 174.700 -0.746 0.000 1.039 57 T CA 1.597 63.371 62.100 -0.544 0.000 1.153 57 T CB -0.107 68.362 68.868 -0.664 0.000 0.863 57 T HN 0.400 nan 8.240 nan 0.000 0.428 58 F N -1.206 118.688 119.950 -0.093 0.000 2.575 58 F HA 0.495 5.022 4.527 0.000 0.000 0.330 58 F C 1.264 176.980 175.800 -0.139 0.000 1.056 58 F CA -1.187 56.777 58.000 -0.059 0.000 0.964 58 F CB 1.101 40.088 39.000 -0.021 0.000 1.258 58 F HN -0.180 nan 8.300 nan 0.000 0.484 59 I N 0.710 121.282 120.570 0.002 0.000 2.194 59 I HA -0.232 3.938 4.170 0.000 0.000 0.246 59 I C 1.394 177.464 176.117 -0.078 0.000 1.093 59 I CA 1.322 62.489 61.300 -0.220 0.000 1.355 59 I CB -0.348 37.394 38.000 -0.431 0.000 1.046 59 I HN 0.342 nan 8.210 nan 0.000 0.413 60 V N 0.128 120.037 119.914 -0.009 0.000 3.421 60 V HA 0.067 4.188 4.120 0.000 0.000 0.316 60 V C 1.074 177.128 176.094 -0.067 0.000 1.347 60 V CA 0.579 62.842 62.300 -0.062 0.000 1.183 60 V CB -0.432 31.301 31.823 -0.151 0.000 1.092 60 V HN 0.619 nan 8.190 nan 0.000 0.433 61 S N 1.294 116.994 115.700 0.000 0.000 3.749 61 S HA -0.166 4.304 4.470 0.000 0.000 0.348 61 S C 0.436 175.057 174.600 0.035 0.000 1.045 61 S CA 0.798 58.996 58.200 -0.004 0.000 1.051 61 S CB -1.402 61.774 63.200 -0.039 0.000 0.898 61 S HN 0.997 nan 8.310 nan 0.000 0.472 62 T N -0.699 113.928 114.554 0.121 0.000 2.937 62 T HA 0.710 5.060 4.350 0.000 0.000 0.283 62 T C 1.422 176.198 174.700 0.126 0.000 1.012 62 T CA -0.658 61.529 62.100 0.144 0.000 0.997 62 T CB 1.146 70.142 68.868 0.214 0.000 1.136 62 T HN 0.212 nan 8.240 nan 0.000 0.551 63 L N -0.795 120.389 121.223 -0.064 0.000 2.418 63 L HA 0.247 4.587 4.340 0.000 0.000 0.218 63 L C -0.284 176.196 176.870 -0.651 0.000 1.125 63 L CA 0.473 55.072 54.840 -0.402 0.000 0.835 63 L CB -0.206 41.415 42.059 -0.730 0.000 0.953 63 L HN 0.602 nan 8.230 nan 0.000 0.454 64 Y N -1.381 118.961 120.300 0.071 0.000 2.545 64 Y HA 0.426 4.976 4.550 0.000 0.000 0.348 64 Y C -2.296 173.221 175.900 -0.639 0.000 1.002 64 Y CA -3.050 54.931 58.100 -0.198 0.000 1.039 64 Y CB 0.921 39.352 38.460 -0.049 0.000 1.271 64 Y HN -0.259 nan 8.280 nan 0.000 0.467 65 P HA 0.067 nan 4.420 nan 0.000 0.268 65 P C -0.358 176.865 177.300 -0.129 0.000 1.205 65 P CA 0.036 62.673 63.100 -0.772 0.000 0.771 65 P CB 1.101 32.478 31.700 -0.539 0.000 0.858 66 T N -2.191 112.286 114.554 -0.127 0.000 2.905 66 T HA 0.300 4.650 4.350 0.000 0.000 0.283 66 T C 1.484 175.982 174.700 -0.336 0.000 1.031 66 T CA -0.225 61.883 62.100 0.015 0.000 1.002 66 T CB 0.457 69.443 68.868 0.197 0.000 1.200 66 T HN 0.308 nan 8.240 nan 0.000 0.560 67 S N 0.002 115.571 115.700 -0.217 0.000 2.399 67 S HA -0.140 4.330 4.470 0.000 0.000 0.231 67 S C 1.907 176.305 174.600 -0.338 0.000 1.022 67 S CA 1.539 59.470 58.200 -0.449 0.000 0.983 67 S CB -1.525 61.595 63.200 -0.133 0.000 0.803 67 S HN 0.805 nan 8.310 nan 0.000 0.480 68 T N 2.706 117.253 114.554 -0.013 0.000 2.720 68 T HA -0.128 4.222 4.350 0.000 0.000 0.268 68 T C 1.479 176.198 174.700 0.032 0.000 1.037 68 T CA 1.612 63.772 62.100 0.100 0.000 1.144 68 T CB -0.606 68.345 68.868 0.139 0.000 0.864 68 T HN 0.498 nan 8.240 nan 0.000 0.444 69 D N 0.796 121.194 120.400 -0.003 0.000 2.104 69 D HA -0.082 4.558 4.640 0.000 0.000 0.194 69 D C 2.280 178.636 176.300 0.093 0.000 0.994 69 D CA 1.025 55.133 54.000 0.180 0.000 0.830 69 D CB -0.205 40.693 40.800 0.164 0.000 0.959 69 D HN 0.223 nan 8.370 nan 0.000 0.452 70 V N 0.932 120.685 119.914 -0.268 0.000 2.343 70 V HA -0.235 3.886 4.120 0.000 0.000 0.247 70 V C 2.073 178.158 176.094 -0.014 0.000 1.051 70 V CA 1.699 63.828 62.300 -0.284 0.000 1.036 70 V CB -0.714 30.719 31.823 -0.650 0.000 0.654 70 V HN 0.261 nan 8.190 nan 0.000 0.451 71 H N -0.962 118.123 119.070 0.025 0.000 2.326 71 H HA -0.100 4.456 4.556 0.000 0.000 0.301 71 H C 2.287 177.679 175.328 0.107 0.000 1.081 71 H CA 1.455 57.541 56.048 0.064 0.000 1.334 71 H CB 0.006 29.802 29.762 0.056 0.000 1.385 71 H HN 0.230 nan 8.280 nan 0.000 0.504 72 V N 0.649 120.720 119.914 0.263 0.000 2.358 72 V HA -0.240 3.880 4.120 0.000 0.000 0.246 72 V C 2.060 178.374 176.094 0.366 0.000 1.047 72 V CA 1.653 64.087 62.300 0.223 0.000 1.035 72 V CB -0.588 31.237 31.823 0.003 0.000 0.658 72 V HN 0.341 nan 8.190 nan 0.000 0.452 73 F N 1.559 121.686 119.950 0.295 0.000 2.095 73 F HA -0.246 4.281 4.527 0.000 0.000 0.298 73 F C 2.449 178.262 175.800 0.022 0.000 1.104 73 F CA 2.317 60.350 58.000 0.055 0.000 1.232 73 F CB -0.316 38.485 39.000 -0.332 0.000 0.987 73 F HN 0.236 nan 8.300 nan 0.000 0.475 74 E N -0.292 119.929 120.200 0.035 0.000 2.147 74 E HA -0.209 4.141 4.350 0.000 0.000 0.199 74 E C 1.923 178.452 176.600 -0.118 0.000 1.005 74 E CA 2.030 58.388 56.400 -0.071 0.000 0.810 74 E CB -0.167 29.580 29.700 0.079 0.000 0.736 74 E HN 0.367 nan 8.360 nan 0.000 0.460 75 V N 0.077 119.969 119.914 -0.038 0.000 2.575 75 V HA 0.020 4.140 4.120 0.000 0.000 0.242 75 V C 2.263 178.325 176.094 -0.053 0.000 1.045 75 V CA 1.163 63.447 62.300 -0.025 0.000 1.065 75 V CB -0.407 31.437 31.823 0.035 0.000 0.717 75 V HN 0.415 nan 8.190 nan 0.000 0.467 76 A N 0.508 123.316 122.820 -0.019 0.000 1.883 76 A HA -0.222 4.098 4.320 0.000 0.000 0.217 76 A C 2.167 179.685 177.584 -0.110 0.000 1.186 76 A CA 2.232 54.271 52.037 0.003 0.000 0.624 76 A CB -0.662 18.465 19.000 0.212 0.000 0.822 76 A HN 0.431 nan 8.150 nan 0.000 0.444 77 L N 0.884 121.905 121.223 -0.336 0.000 1.971 77 L HA -0.120 4.220 4.340 0.000 0.000 0.215 77 L C -0.560 176.191 176.870 -0.199 0.000 1.072 77 L CA 3.020 57.626 54.840 -0.391 0.000 0.758 77 L CB -1.319 40.244 42.059 -0.827 0.000 0.889 77 L HN 0.248 nan 8.230 nan 0.000 0.433 78 P HA -0.181 nan 4.420 nan 0.000 0.218 78 P C 2.331 179.589 177.300 -0.070 0.000 1.149 78 P CA 1.459 64.499 63.100 -0.101 0.000 0.817 78 P CB -0.097 31.551 31.700 -0.086 0.000 0.785 79 L N -1.002 120.178 121.223 -0.073 0.000 1.994 79 L HA -0.165 4.175 4.340 0.000 0.000 0.208 79 L C 2.469 179.292 176.870 -0.078 0.000 1.071 79 L CA 1.539 56.341 54.840 -0.062 0.000 0.745 79 L CB -0.589 41.435 42.059 -0.059 0.000 0.892 79 L HN -0.130 nan 8.230 nan 0.000 0.431 80 I N -0.121 120.395 120.570 -0.090 0.000 2.315 80 I HA -0.284 3.887 4.170 0.000 0.000 0.248 80 I C 2.443 178.548 176.117 -0.020 0.000 1.117 80 I CA 1.270 62.517 61.300 -0.088 0.000 1.404 80 I CB -0.368 37.598 38.000 -0.056 0.000 1.071 80 I HN 0.109 nan 8.210 nan 0.000 0.419 81 K N 0.273 120.661 120.400 -0.019 0.000 2.032 81 K HA -0.269 4.051 4.320 0.000 0.000 0.209 81 K C 1.862 178.463 176.600 0.001 0.000 1.048 81 K CA 2.053 58.341 56.287 0.003 0.000 0.927 81 K CB -0.181 32.309 32.500 -0.016 0.000 0.712 81 K HN 0.279 nan 8.250 nan 0.000 0.441 82 D N -0.011 120.380 120.400 -0.015 0.000 2.144 82 D HA -0.116 4.524 4.640 0.000 0.000 0.200 82 D C 1.802 178.098 176.300 -0.007 0.000 0.978 82 D CA 0.891 54.885 54.000 -0.011 0.000 0.833 82 D CB 0.108 40.899 40.800 -0.016 0.000 0.961 82 D HN 0.124 nan 8.370 nan 0.000 0.470 83 L N -0.395 120.820 121.223 -0.013 0.000 2.017 83 L HA -0.135 4.205 4.340 0.000 0.000 0.208 83 L C 2.544 179.418 176.870 0.008 0.000 1.073 83 L CA 0.609 55.450 54.840 0.003 0.000 0.745 83 L CB -0.356 41.698 42.059 -0.008 0.000 0.894 83 L HN 0.049 nan 8.230 nan 0.000 0.432 84 V N -0.014 119.906 119.914 0.011 0.000 2.295 84 V HA -0.302 3.818 4.120 0.000 0.000 0.246 84 V C 2.751 178.834 176.094 -0.018 0.000 1.049 84 V CA 1.793 64.085 62.300 -0.012 0.000 1.024 84 V CB -0.854 31.009 31.823 0.067 0.000 0.648 84 V HN 0.491 nan 8.190 nan 0.000 0.447 85 A N 0.637 123.458 122.820 0.002 0.000 1.917 85 A HA -0.222 4.098 4.320 0.000 0.000 0.219 85 A C 2.355 179.934 177.584 -0.008 0.000 1.182 85 A CA 2.483 54.520 52.037 0.000 0.000 0.633 85 A CB -0.661 18.341 19.000 0.004 0.000 0.819 85 A HN 0.718 nan 8.150 nan 0.000 0.448 86 S N -1.033 114.663 115.700 -0.008 0.000 2.575 86 S HA 0.226 4.697 4.470 0.000 0.000 0.215 86 S C 0.771 175.363 174.600 -0.012 0.000 0.966 86 S CA 0.464 58.660 58.200 -0.007 0.000 0.911 86 S CB -0.545 62.654 63.200 -0.001 0.000 0.780 86 S HN 0.441 nan 8.310 nan 0.000 0.514 87 S N 1.112 116.797 115.700 -0.025 0.000 2.549 87 S HA 0.230 4.700 4.470 0.000 0.000 0.286 87 S C 0.969 175.548 174.600 -0.036 0.000 1.314 87 S CA -0.347 57.831 58.200 -0.037 0.000 1.062 87 S CB 0.630 63.781 63.200 -0.081 0.000 0.865 87 S HN 0.334 nan 8.310 nan 0.000 0.498 88 K N 2.254 122.636 120.400 -0.029 0.000 2.288 88 K HA 0.160 4.480 4.320 0.000 0.000 0.201 88 K C -0.095 176.483 176.600 -0.037 0.000 1.048 88 K CA 0.811 57.082 56.287 -0.027 0.000 0.956 88 K CB 0.056 32.544 32.500 -0.019 0.000 0.746 88 K HN 0.713 nan 8.250 nan 0.000 0.461 89 D N -1.561 118.805 120.400 -0.056 0.000 2.333 89 D HA 0.067 4.707 4.640 0.000 0.000 0.225 89 D C 0.253 176.480 176.300 -0.122 0.000 1.345 89 D CA -0.181 53.778 54.000 -0.069 0.000 0.971 89 D CB 0.843 41.613 40.800 -0.050 0.000 1.451 89 D HN -0.254 nan 8.370 nan 0.000 0.561 90 V N 4.150 123.962 119.914 -0.171 0.000 2.490 90 V HA -0.192 3.928 4.120 0.000 0.000 0.250 90 V C 2.421 178.255 176.094 -0.433 0.000 1.061 90 V CA 1.810 63.886 62.300 -0.375 0.000 1.064 90 V CB -0.372 31.217 31.823 -0.390 0.000 0.670 90 V HN 0.598 nan 8.190 nan 0.000 0.461 91 K N 0.779 121.077 120.400 -0.170 0.000 2.057 91 K HA -0.201 4.119 4.320 0.000 0.000 0.207 91 K C 2.436 179.014 176.600 -0.035 0.000 1.049 91 K CA 1.874 58.140 56.287 -0.035 0.000 0.931 91 K CB -0.230 32.280 32.500 0.017 0.000 0.714 91 K HN 0.630 nan 8.250 nan 0.000 0.440 92 S N -0.178 115.483 115.700 -0.065 0.000 2.382 92 S HA -0.130 4.340 4.470 0.000 0.000 0.228 92 S C 1.943 176.494 174.600 -0.082 0.000 1.027 92 S CA 1.754 59.917 58.200 -0.062 0.000 0.991 92 S CB -0.755 62.409 63.200 -0.059 0.000 0.823 92 S HN 0.312 nan 8.310 nan 0.000 0.469 93 T N 1.282 115.771 114.554 -0.109 0.000 2.708 93 T HA -0.050 4.300 4.350 0.000 0.000 0.266 93 T C 1.465 176.210 174.700 0.074 0.000 1.037 93 T CA 1.675 63.749 62.100 -0.044 0.000 1.146 93 T CB -0.687 68.134 68.868 -0.079 0.000 0.865 93 T HN 0.621 nan 8.240 nan 0.000 0.435 94 Y N 1.271 121.603 120.300 0.053 0.000 2.224 94 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 94 Y C 3.061 178.951 175.900 -0.017 0.000 1.146 94 Y CA 0.610 58.739 58.100 0.048 0.000 1.182 94 Y CB -0.535 37.945 38.460 0.034 0.000 0.983 94 Y HN 0.175 nan 8.280 nan 0.000 0.524 95 T N -1.121 113.491 114.554 0.098 0.000 2.951 95 T HA -0.121 4.230 4.350 0.000 0.000 0.268 95 T C 1.721 176.355 174.700 -0.110 0.000 1.073 95 T CA 1.664 63.758 62.100 -0.009 0.000 1.134 95 T CB -0.290 68.569 68.868 -0.015 0.000 0.884 95 T HN 0.345 nan 8.240 nan 0.000 0.479 96 T N 0.453 114.888 114.554 -0.198 0.000 3.023 96 T HA 0.032 4.382 4.350 0.000 0.000 0.266 96 T C 0.474 174.829 174.700 -0.575 0.000 1.093 96 T CA 0.760 62.594 62.100 -0.444 0.000 1.129 96 T CB -0.169 68.310 68.868 -0.647 0.000 0.899 96 T HN 0.538 nan 8.240 nan 0.000 0.491 97 Y N 0.191 120.495 120.300 0.007 0.000 2.672 97 Y HA 0.406 4.956 4.550 0.000 0.000 0.272 97 Y C 1.694 177.566 175.900 -0.046 0.000 1.055 97 Y CA -0.964 57.142 58.100 0.009 0.000 1.151 97 Y CB 0.223 38.728 38.460 0.075 0.000 1.190 97 Y HN -0.101 nan 8.280 nan 0.000 0.574 98 R N -0.043 120.381 120.500 -0.128 0.000 2.103 98 R HA -0.184 4.156 4.340 0.000 0.000 0.242 98 R C 1.152 177.341 176.300 -0.185 0.000 1.142 98 R CA 1.860 57.824 56.100 -0.226 0.000 0.960 98 R CB -0.216 29.817 30.300 -0.445 0.000 0.858 98 R HN 0.563 nan 8.270 nan 0.000 0.439 99 H N -0.052 119.083 119.070 0.109 0.000 2.415 99 H HA 0.056 4.613 4.556 0.000 0.000 0.297 99 H C 2.319 177.725 175.328 0.131 0.000 1.048 99 H CA 0.729 56.825 56.048 0.080 0.000 1.365 99 H CB -0.283 29.494 29.762 0.025 0.000 1.421 99 H HN 0.161 nan 8.280 nan 0.000 0.533 100 I N 1.037 121.745 120.570 0.231 0.000 2.194 100 I HA -0.288 3.882 4.170 0.000 0.000 0.246 100 I C 2.426 178.768 176.117 0.375 0.000 1.093 100 I CA 1.160 62.639 61.300 0.300 0.000 1.355 100 I CB -0.292 37.854 38.000 0.243 0.000 1.046 100 I HN 0.109 nan 8.210 nan 0.000 0.413 101 L N 0.103 121.473 121.223 0.245 0.000 2.083 101 L HA -0.219 4.121 4.340 0.000 0.000 0.209 101 L C 2.789 179.761 176.870 0.170 0.000 1.083 101 L CA 1.210 56.159 54.840 0.183 0.000 0.752 101 L CB -0.595 41.522 42.059 0.096 0.000 0.899 101 L HN 0.269 nan 8.230 nan 0.000 0.433 102 R N -0.222 120.385 120.500 0.177 0.000 2.073 102 R HA -0.259 4.081 4.340 0.000 0.000 0.234 102 R C 2.292 178.733 176.300 0.234 0.000 1.134 102 R CA 2.239 58.437 56.100 0.165 0.000 0.952 102 R CB -0.523 29.869 30.300 0.153 0.000 0.850 102 R HN 0.459 nan 8.270 nan 0.000 0.433 103 W N 1.059 122.400 121.300 0.070 0.000 2.418 103 W HA -0.041 4.619 4.660 0.000 0.000 0.292 103 W C 1.607 178.213 176.519 0.146 0.000 1.213 103 W CA 0.986 58.375 57.345 0.074 0.000 1.283 103 W CB -0.149 29.328 29.460 0.029 0.000 1.119 103 W HN 0.026 nan 8.180 nan 0.000 0.542 104 I N 0.785 121.468 120.570 0.188 0.000 2.226 104 I HA -0.314 3.857 4.170 0.000 0.000 0.245 104 I C 2.330 178.463 176.117 0.027 0.000 1.100 104 I CA 1.972 63.321 61.300 0.082 0.000 1.374 104 I CB -0.714 37.431 38.000 0.243 0.000 1.057 104 I HN -0.030 nan 8.210 nan 0.000 0.413 105 D N 0.266 120.706 120.400 0.067 0.000 2.123 105 D HA -0.276 4.364 4.640 0.000 0.000 0.196 105 D C 2.040 178.332 176.300 -0.014 0.000 0.992 105 D CA 1.575 55.593 54.000 0.030 0.000 0.833 105 D CB -0.166 40.660 40.800 0.045 0.000 0.954 105 D HN 0.408 nan 8.370 nan 0.000 0.455 106 Y N 0.018 120.255 120.300 -0.106 0.000 2.109 106 Y HA -0.170 4.380 4.550 0.000 0.000 0.285 106 Y C 2.366 178.108 175.900 -0.262 0.000 1.131 106 Y CA 1.570 59.601 58.100 -0.115 0.000 1.121 106 Y CB -0.122 38.322 38.460 -0.027 0.000 0.987 106 Y HN -0.108 nan 8.280 nan 0.000 0.495 107 M N 0.667 120.099 119.600 -0.279 0.000 2.159 107 M HA -0.230 4.250 4.480 0.000 0.000 0.263 107 M C 2.161 177.992 176.300 -0.782 0.000 1.063 107 M CA 1.935 56.790 55.300 -0.741 0.000 1.110 107 M CB -1.348 30.245 32.600 -1.679 0.000 1.374 107 M HN 0.592 nan 8.290 nan 0.000 0.411 108 Q N -0.696 118.786 119.800 -0.530 0.000 2.297 108 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 108 Q C 1.268 177.184 176.000 -0.140 0.000 0.962 108 Q CA 1.457 57.164 55.803 -0.160 0.000 0.879 108 Q CB -0.364 28.466 28.738 0.152 0.000 0.947 108 Q HN 0.454 nan 8.270 nan 0.000 0.462 109 N N 0.799 119.381 118.700 -0.196 0.000 2.220 109 N HA -0.034 4.706 4.740 0.000 0.000 0.182 109 N C 1.577 176.959 175.510 -0.213 0.000 1.023 109 N CA 0.794 53.733 53.050 -0.184 0.000 0.856 109 N CB -0.061 38.303 38.487 -0.206 0.000 0.997 109 N HN 0.187 nan 8.380 nan 0.000 0.429 110 L N 0.801 121.841 121.223 -0.304 0.000 1.989 110 L HA -0.066 4.274 4.340 0.000 0.000 0.211 110 L C 1.391 178.181 176.870 -0.133 0.000 1.071 110 L CA 1.672 56.375 54.840 -0.228 0.000 0.749 110 L CB -0.377 41.564 42.059 -0.197 0.000 0.890 110 L HN 0.189 nan 8.230 nan 0.000 0.431 111 L N -0.457 120.674 121.223 -0.154 0.000 2.610 111 L HA 0.024 4.364 4.340 0.000 0.000 0.232 111 L C 0.426 177.274 176.870 -0.036 0.000 1.149 111 L CA 0.230 55.025 54.840 -0.074 0.000 0.872 111 L CB -0.563 41.445 42.059 -0.085 0.000 0.992 111 L HN 0.378 nan 8.230 nan 0.000 0.447 112 E N -0.179 119.989 120.200 -0.054 0.000 2.287 112 E HA -0.165 4.185 4.350 0.000 0.000 0.229 112 E C -0.262 176.338 176.600 0.000 0.000 1.194 112 E CA -0.123 56.259 56.400 -0.030 0.000 0.704 112 E CB -1.661 28.023 29.700 -0.026 0.000 1.216 112 E HN 0.160 nan 8.360 nan 0.000 0.381 113 V N 1.498 121.423 119.914 0.018 0.000 2.740 113 V HA -0.007 4.113 4.120 0.000 0.000 0.303 113 V C 1.077 177.188 176.094 0.028 0.000 1.054 113 V CA 0.257 62.588 62.300 0.051 0.000 1.106 113 V CB 1.566 33.456 31.823 0.113 0.000 0.957 113 V HN 0.322 nan 8.190 nan 0.000 0.486 114 S N 3.058 118.772 115.700 0.025 0.000 2.568 114 S HA 0.000 4.471 4.470 0.000 0.000 0.282 114 S C 1.507 176.115 174.600 0.013 0.000 1.338 114 S CA 0.246 58.455 58.200 0.014 0.000 1.045 114 S CB 0.967 64.174 63.200 0.012 0.000 0.873 114 S HN 0.928 nan 8.310 nan 0.000 0.516 115 S N 2.193 117.898 115.700 0.008 0.000 2.380 115 S HA -0.176 4.294 4.470 0.000 0.000 0.229 115 S C 1.731 176.337 174.600 0.010 0.000 1.043 115 S CA 2.092 60.296 58.200 0.007 0.000 1.038 115 S CB -0.636 62.566 63.200 0.004 0.000 0.872 115 S HN 0.831 nan 8.310 nan 0.000 0.456 116 T N 0.580 115.140 114.554 0.009 0.000 3.043 116 T HA 0.061 4.411 4.350 0.000 0.000 0.263 116 T C 1.035 175.741 174.700 0.009 0.000 1.094 116 T CA 0.886 62.992 62.100 0.009 0.000 1.127 116 T CB -0.244 68.628 68.868 0.007 0.000 0.905 116 T HN 0.342 nan 8.240 nan 0.000 0.490 117 D N 0.870 121.276 120.400 0.010 0.000 2.348 117 D HA 0.135 4.775 4.640 0.000 0.000 0.211 117 D C 0.779 177.087 176.300 0.014 0.000 0.998 117 D CA 0.408 54.412 54.000 0.007 0.000 0.873 117 D CB 0.132 40.937 40.800 0.009 0.000 0.925 117 D HN 0.335 nan 8.370 nan 0.000 0.524 118 K N 0.454 120.869 120.400 0.024 0.000 2.258 118 K HA 0.181 4.501 4.320 0.000 0.000 0.264 118 K C -0.181 176.438 176.600 0.031 0.000 1.007 118 K CA -0.708 55.602 56.287 0.037 0.000 0.941 118 K CB 1.007 33.525 32.500 0.031 0.000 0.966 118 K HN -0.065 nan 8.250 nan 0.000 0.480 119 L N 2.299 123.547 121.223 0.042 0.000 2.305 119 L HA 0.151 4.491 4.340 0.000 0.000 0.281 119 L C -0.084 176.810 176.870 0.040 0.000 1.085 119 L CA 0.538 55.406 54.840 0.047 0.000 0.813 119 L CB 0.529 42.624 42.059 0.060 0.000 1.157 119 L HN 0.742 nan 8.230 nan 0.000 0.436 120 E N 5.103 125.333 120.200 0.049 0.000 2.366 120 E HA 0.533 4.883 4.350 0.000 0.000 0.266 120 E C 0.507 177.098 176.600 -0.014 0.000 1.015 120 E CA 0.678 57.098 56.400 0.033 0.000 0.906 120 E CB -0.684 29.054 29.700 0.063 0.000 0.979 120 E HN 2.222 nan 8.360 nan 0.000 0.443 121 I N 0.000 120.538 120.570 -0.053 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 121 I CB 0.000 37.833 38.000 -0.278 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494