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 2uum_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GNAYTSTRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI ASYFDRACAA VS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.023 176.300 -0.462 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.379 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 F N 0.971 120.936 119.950 0.024 0.000 2.507 2 F HA 0.727 5.254 4.527 -0.000 0.000 0.327 2 F C 0.004 175.824 175.800 0.034 0.000 1.068 2 F CA -0.223 57.796 58.000 0.031 0.000 0.965 2 F CB 1.360 40.377 39.000 0.027 0.000 1.192 2 F HN 0.782 nan 8.300 nan 0.000 0.476 3 D N 0.312 120.867 120.400 0.258 0.000 2.487 3 D HA 0.537 5.177 4.640 -0.000 0.000 0.262 3 D C 0.874 177.230 176.300 0.094 0.000 1.130 3 D CA -0.575 53.517 54.000 0.154 0.000 1.038 3 D CB 0.621 41.516 40.800 0.158 0.000 1.142 3 D HN 0.523 nan 8.370 nan 0.000 0.575 4 A N -0.447 122.338 122.820 -0.059 0.000 1.917 4 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 4 A C 1.961 179.416 177.584 -0.216 0.000 1.182 4 A CA 1.296 53.214 52.037 -0.199 0.000 0.633 4 A CB -1.222 17.556 19.000 -0.371 0.000 0.819 4 A HN 0.572 nan 8.150 nan 0.000 0.448 5 F N 0.556 120.511 119.950 0.010 0.000 2.051 5 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 5 F C 3.058 178.861 175.800 0.005 0.000 1.122 5 F CA 1.874 59.876 58.000 0.003 0.000 1.201 5 F CB -0.932 38.072 39.000 0.006 0.000 0.978 5 F HN 0.345 nan 8.300 nan 0.000 0.472 6 T N -1.697 113.012 114.554 0.260 0.000 2.995 6 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 6 T C 1.780 176.490 174.700 0.018 0.000 1.091 6 T CA 1.089 63.305 62.100 0.194 0.000 1.128 6 T CB -0.243 68.798 68.868 0.289 0.000 0.891 6 T HN -0.007 nan 8.240 nan 0.000 0.492 7 K N 1.677 122.033 120.400 -0.072 0.000 2.009 7 K HA -0.032 4.288 4.320 -0.000 0.000 0.210 7 K C 2.098 178.510 176.600 -0.312 0.000 1.049 7 K CA 1.814 57.848 56.287 -0.421 0.000 0.929 7 K CB -1.157 31.216 32.500 -0.213 0.000 0.714 7 K HN 0.317 nan 8.250 nan 0.000 0.440 8 V N 0.208 120.040 119.914 -0.136 0.000 2.343 8 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 8 V C 2.390 178.445 176.094 -0.065 0.000 1.051 8 V CA 1.699 63.947 62.300 -0.087 0.000 1.036 8 V CB -0.412 31.390 31.823 -0.037 0.000 0.654 8 V HN 0.159 nan 8.190 nan 0.000 0.451 9 V N 0.907 120.806 119.914 -0.026 0.000 2.287 9 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 9 V C 2.803 178.875 176.094 -0.038 0.000 1.053 9 V CA 2.550 64.846 62.300 -0.006 0.000 1.027 9 V CB -0.896 30.952 31.823 0.042 0.000 0.646 9 V HN 0.767 nan 8.190 nan 0.000 0.447 10 S N -0.664 114.977 115.700 -0.098 0.000 2.382 10 S HA -0.301 4.169 4.470 -0.000 0.000 0.228 10 S C 1.949 176.484 174.600 -0.107 0.000 1.027 10 S CA 1.891 60.032 58.200 -0.098 0.000 0.991 10 S CB -0.418 62.664 63.200 -0.198 0.000 0.823 10 S HN 0.687 nan 8.310 nan 0.000 0.469 11 Q N 0.815 120.524 119.800 -0.152 0.000 2.084 11 Q HA 0.046 4.386 4.340 -0.000 0.000 0.202 11 Q C 2.642 178.609 176.000 -0.054 0.000 0.978 11 Q CA 1.557 57.300 55.803 -0.101 0.000 0.844 11 Q CB -0.540 28.132 28.738 -0.110 0.000 0.898 11 Q HN 0.795 nan 8.270 nan 0.000 0.426 12 A N 0.863 123.656 122.820 -0.045 0.000 1.933 12 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 12 A C 1.663 179.239 177.584 -0.013 0.000 1.175 12 A CA 1.832 53.856 52.037 -0.023 0.000 0.628 12 A CB -0.591 18.401 19.000 -0.014 0.000 0.814 12 A HN 0.415 nan 8.150 nan 0.000 0.444 13 D N -0.463 119.931 120.400 -0.010 0.000 2.117 13 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 13 D C 2.123 178.424 176.300 0.002 0.000 0.987 13 D CA 2.286 56.287 54.000 0.001 0.000 0.829 13 D CB -0.175 40.632 40.800 0.012 0.000 0.961 13 D HN 0.471 nan 8.370 nan 0.000 0.460 14 T N -2.363 112.189 114.554 -0.003 0.000 3.025 14 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 14 T C 1.772 176.471 174.700 -0.002 0.000 1.126 14 T CA 0.648 62.749 62.100 0.001 0.000 1.105 14 T CB -0.240 68.628 68.868 0.001 0.000 0.884 14 T HN 0.119 nan 8.240 nan 0.000 0.522 15 R N -0.001 120.496 120.500 -0.005 0.000 2.334 15 R HA 0.331 4.671 4.340 -0.000 0.000 0.212 15 R C 1.898 178.197 176.300 -0.002 0.000 0.897 15 R CA 0.358 56.455 56.100 -0.005 0.000 1.056 15 R CB 0.154 30.449 30.300 -0.008 0.000 1.046 15 R HN 0.531 nan 8.270 nan 0.000 0.513 16 G N 1.779 110.579 108.800 -0.001 0.000 2.166 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 16 G C -0.108 174.792 174.900 0.000 0.000 0.986 16 G CA 0.450 45.550 45.100 0.001 0.000 0.683 16 G HN 0.383 nan 8.290 nan 0.000 0.527 17 E N -0.107 120.092 120.200 -0.002 0.000 2.248 17 E HA 0.652 5.002 4.350 -0.000 0.000 0.272 17 E C 1.184 177.783 176.600 -0.001 0.000 1.008 17 E CA -0.755 55.644 56.400 -0.002 0.000 0.856 17 E CB 0.623 30.320 29.700 -0.004 0.000 1.120 17 E HN 0.395 nan 8.360 nan 0.000 0.397 18 M N 1.905 121.505 119.600 0.000 0.000 2.283 18 M HA 0.296 4.776 4.480 -0.000 0.000 0.314 18 M C -0.052 176.250 176.300 0.002 0.000 1.153 18 M CA -0.582 54.719 55.300 0.002 0.000 1.084 18 M CB 0.351 32.952 32.600 0.002 0.000 1.468 18 M HN 0.250 nan 8.290 nan 0.000 0.474 19 L N 1.531 122.758 121.223 0.005 0.000 2.426 19 L HA 0.142 4.482 4.340 -0.000 0.000 0.271 19 L C 0.874 177.747 176.870 0.005 0.000 1.169 19 L CA -0.350 54.493 54.840 0.006 0.000 0.836 19 L CB 0.578 42.646 42.059 0.014 0.000 1.112 19 L HN 0.882 nan 8.230 nan 0.000 0.465 20 S N -0.133 115.568 115.700 0.002 0.000 2.572 20 S HA 0.017 4.487 4.470 -0.000 0.000 0.279 20 S C 1.305 175.907 174.600 0.004 0.000 1.341 20 S CA -0.139 58.062 58.200 0.001 0.000 1.043 20 S CB 1.223 64.422 63.200 -0.002 0.000 0.887 20 S HN 0.805 nan 8.310 nan 0.000 0.516 21 T N 0.150 114.706 114.554 0.004 0.000 2.881 21 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 21 T C 1.924 176.627 174.700 0.005 0.000 1.068 21 T CA 1.029 63.133 62.100 0.006 0.000 1.131 21 T CB -0.935 67.936 68.868 0.005 0.000 0.871 21 T HN 0.920 nan 8.240 nan 0.000 0.479 22 A N 2.011 124.832 122.820 0.002 0.000 1.865 22 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 22 A C 2.490 180.074 177.584 -0.000 0.000 1.191 22 A CA 1.941 53.978 52.037 -0.000 0.000 0.623 22 A CB -1.021 17.978 19.000 -0.003 0.000 0.826 22 A HN 0.656 nan 8.150 nan 0.000 0.444 23 Q N -0.591 119.209 119.800 -0.000 0.000 2.096 23 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 23 Q C 2.093 178.100 176.000 0.012 0.000 0.982 23 Q CA 1.691 57.495 55.803 0.000 0.000 0.850 23 Q CB -0.380 28.358 28.738 -0.001 0.000 0.901 23 Q HN 0.757 nan 8.270 nan 0.000 0.422 24 I N 0.856 121.438 120.570 0.019 0.000 2.252 24 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 24 I C 1.534 177.669 176.117 0.031 0.000 1.102 24 I CA 0.974 62.295 61.300 0.034 0.000 1.385 24 I CB -0.341 37.677 38.000 0.031 0.000 1.064 24 I HN 0.170 nan 8.210 nan 0.000 0.414 25 D N 1.281 121.691 120.400 0.017 0.000 2.123 25 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 25 D C 2.263 178.566 176.300 0.007 0.000 0.992 25 D CA 1.562 55.569 54.000 0.012 0.000 0.833 25 D CB -0.207 40.597 40.800 0.006 0.000 0.954 25 D HN 0.328 nan 8.370 nan 0.000 0.455 26 A N 0.676 123.496 122.820 -0.001 0.000 1.883 26 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 26 A C 2.402 179.972 177.584 -0.024 0.000 1.186 26 A CA 1.160 53.188 52.037 -0.015 0.000 0.624 26 A CB -0.887 18.099 19.000 -0.022 0.000 0.822 26 A HN 0.234 nan 8.150 nan 0.000 0.444 27 L N -0.726 120.490 121.223 -0.012 0.000 2.017 27 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 27 L C 2.879 179.767 176.870 0.030 0.000 1.073 27 L CA 1.536 56.368 54.840 -0.013 0.000 0.745 27 L CB -0.509 41.593 42.059 0.072 0.000 0.894 27 L HN 0.329 nan 8.230 nan 0.000 0.432 28 S N -1.009 114.721 115.700 0.049 0.000 2.383 28 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 28 S C 1.975 176.590 174.600 0.025 0.000 1.030 28 S CA 1.126 59.355 58.200 0.049 0.000 1.002 28 S CB -0.180 63.041 63.200 0.036 0.000 0.829 28 S HN 0.381 nan 8.310 nan 0.000 0.467 29 Q N 0.522 120.325 119.800 0.006 0.000 2.046 29 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 29 Q C 2.157 178.148 176.000 -0.014 0.000 0.975 29 Q CA 1.104 56.904 55.803 -0.004 0.000 0.836 29 Q CB -0.409 28.323 28.738 -0.011 0.000 0.896 29 Q HN 0.502 nan 8.270 nan 0.000 0.428 30 M N -0.007 119.572 119.600 -0.035 0.000 2.149 30 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 30 M C 1.941 178.216 176.300 -0.042 0.000 1.064 30 M CA 1.128 56.391 55.300 -0.063 0.000 1.102 30 M CB -0.069 32.450 32.600 -0.135 0.000 1.369 30 M HN 0.030 nan 8.290 nan 0.000 0.408 31 V N 0.705 120.619 119.914 -0.000 0.000 2.358 31 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 31 V C 2.582 178.690 176.094 0.024 0.000 1.047 31 V CA 1.821 64.148 62.300 0.044 0.000 1.035 31 V CB -1.168 30.716 31.823 0.102 0.000 0.658 31 V HN 0.629 nan 8.190 nan 0.000 0.452 32 A N -0.937 121.892 122.820 0.015 0.000 2.119 32 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 32 A C 1.841 179.429 177.584 0.006 0.000 1.153 32 A CA 1.033 53.077 52.037 0.012 0.000 0.692 32 A CB -0.235 18.771 19.000 0.010 0.000 0.799 32 A HN 0.620 nan 8.150 nan 0.000 0.458 33 E N -0.051 120.149 120.200 -0.001 0.000 2.499 33 E HA 0.025 4.375 4.350 -0.000 0.000 0.199 33 E C 1.292 177.890 176.600 -0.004 0.000 1.016 33 E CA 0.498 56.897 56.400 -0.002 0.000 0.933 33 E CB 0.224 29.919 29.700 -0.008 0.000 1.050 33 E HN 0.716 nan 8.360 nan 0.000 0.462 34 S N -0.142 115.555 115.700 -0.004 0.000 2.470 34 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 34 S C 1.503 176.102 174.600 -0.002 0.000 1.006 34 S CA 0.484 58.676 58.200 -0.013 0.000 0.934 34 S CB -0.215 62.977 63.200 -0.015 0.000 0.778 34 S HN 0.229 nan 8.310 nan 0.000 0.517 35 N N 1.828 120.534 118.700 0.009 0.000 2.166 35 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 35 N C 1.764 177.288 175.510 0.024 0.000 1.019 35 N CA 1.312 54.373 53.050 0.019 0.000 0.856 35 N CB -0.134 38.364 38.487 0.019 0.000 0.993 35 N HN 0.495 nan 8.380 nan 0.000 0.426 36 K N 0.906 121.317 120.400 0.020 0.000 2.057 36 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 36 K C 2.115 178.735 176.600 0.034 0.000 1.049 36 K CA 0.823 57.124 56.287 0.025 0.000 0.931 36 K CB -0.141 32.370 32.500 0.019 0.000 0.714 36 K HN 0.163 nan 8.250 nan 0.000 0.440 37 R N 1.470 121.985 120.500 0.026 0.000 2.080 37 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 37 R C 2.303 178.641 176.300 0.062 0.000 1.137 37 R CA 1.378 57.500 56.100 0.035 0.000 0.943 37 R CB -0.349 29.950 30.300 -0.002 0.000 0.846 37 R HN 0.110 nan 8.270 nan 0.000 0.431 38 L N 0.711 121.965 121.223 0.052 0.000 2.012 38 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 38 L C 2.215 179.144 176.870 0.097 0.000 1.073 38 L CA 1.374 56.272 54.840 0.096 0.000 0.748 38 L CB -0.673 41.436 42.059 0.085 0.000 0.891 38 L HN 0.273 nan 8.230 nan 0.000 0.431 39 D N 0.034 120.475 120.400 0.069 0.000 2.133 39 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 39 D C 2.247 178.590 176.300 0.071 0.000 1.001 39 D CA 2.042 56.079 54.000 0.062 0.000 0.844 39 D CB -0.265 40.563 40.800 0.046 0.000 0.944 39 D HN 0.371 nan 8.370 nan 0.000 0.447 40 V N -0.752 119.210 119.914 0.079 0.000 2.358 40 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 40 V C 2.403 178.560 176.094 0.105 0.000 1.047 40 V CA 1.309 63.662 62.300 0.089 0.000 1.035 40 V CB -0.830 31.051 31.823 0.097 0.000 0.658 40 V HN 0.021 nan 8.190 nan 0.000 0.452 41 V N 1.891 121.881 119.914 0.128 0.000 2.261 41 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 41 V C 2.730 178.883 176.094 0.098 0.000 1.047 41 V CA 2.881 65.265 62.300 0.139 0.000 1.015 41 V CB -1.319 30.641 31.823 0.228 0.000 0.642 41 V HN 0.770 nan 8.190 nan 0.000 0.446 42 N N 0.271 119.028 118.700 0.095 0.000 2.061 42 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 42 N C 1.954 177.496 175.510 0.052 0.000 1.030 42 N CA 1.911 55.001 53.050 0.067 0.000 0.856 42 N CB -0.232 38.293 38.487 0.064 0.000 1.023 42 N HN 0.388 nan 8.380 nan 0.000 0.424 43 R N -0.242 120.292 120.500 0.057 0.000 2.073 43 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 43 R C 2.345 178.674 176.300 0.048 0.000 1.134 43 R CA 1.499 57.628 56.100 0.047 0.000 0.952 43 R CB -0.406 29.922 30.300 0.047 0.000 0.850 43 R HN 0.339 nan 8.270 nan 0.000 0.433 44 I N 0.141 120.750 120.570 0.064 0.000 2.142 44 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 44 I C 2.186 178.330 176.117 0.045 0.000 1.078 44 I CA 1.495 62.838 61.300 0.071 0.000 1.343 44 I CB -0.479 37.586 38.000 0.109 0.000 1.046 44 I HN 0.200 nan 8.210 nan 0.000 0.405 45 T N 0.058 114.632 114.554 0.033 0.000 2.684 45 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 45 T C 1.983 176.688 174.700 0.009 0.000 1.036 45 T CA 1.864 63.969 62.100 0.008 0.000 1.148 45 T CB -0.280 68.588 68.868 0.001 0.000 0.863 45 T HN 0.265 nan 8.240 nan 0.000 0.436 46 S N 1.456 117.167 115.700 0.017 0.000 2.493 46 S HA -0.040 4.430 4.470 -0.000 0.000 0.243 46 S C 1.268 175.876 174.600 0.013 0.000 0.991 46 S CA 0.827 59.036 58.200 0.014 0.000 0.957 46 S CB -0.278 62.934 63.200 0.019 0.000 0.756 46 S HN 0.556 nan 8.310 nan 0.000 0.521 47 N N -0.226 118.484 118.700 0.017 0.000 2.241 47 N HA 0.400 5.140 4.740 -0.000 0.000 0.238 47 N C 1.171 176.690 175.510 0.016 0.000 1.244 47 N CA 0.344 53.403 53.050 0.015 0.000 0.880 47 N CB 0.393 38.890 38.487 0.017 0.000 1.179 47 N HN 0.226 nan 8.380 nan 0.000 0.513 48 A N 0.495 123.323 122.820 0.012 0.000 1.892 48 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 48 A C 2.116 179.706 177.584 0.010 0.000 1.188 48 A CA 2.225 54.268 52.037 0.010 0.000 0.631 48 A CB -0.655 18.340 19.000 -0.007 0.000 0.822 48 A HN 0.355 nan 8.150 nan 0.000 0.447 49 S N -0.394 115.310 115.700 0.006 0.000 2.436 49 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 49 S C 1.956 176.562 174.600 0.009 0.000 1.014 49 S CA 1.586 59.790 58.200 0.008 0.000 0.950 49 S CB -0.956 62.248 63.200 0.008 0.000 0.784 49 S HN 0.867 nan 8.310 nan 0.000 0.504 50 T N 0.961 115.520 114.554 0.007 0.000 2.942 50 T HA 0.169 4.519 4.350 -0.000 0.000 0.265 50 T C 1.758 176.457 174.700 -0.000 0.000 1.062 50 T CA 0.425 62.527 62.100 0.004 0.000 1.139 50 T CB -0.722 68.148 68.868 0.003 0.000 0.883 50 T HN 0.317 nan 8.240 nan 0.000 0.468 51 I N 1.101 121.674 120.570 0.004 0.000 2.118 51 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 51 I C 2.727 178.843 176.117 -0.002 0.000 1.070 51 I CA 1.219 62.521 61.300 0.002 0.000 1.327 51 I CB -0.436 37.578 38.000 0.023 0.000 1.034 51 I HN 0.131 nan 8.210 nan 0.000 0.405 52 V N 0.775 120.694 119.914 0.008 0.000 2.261 52 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 52 V C 2.626 178.714 176.094 -0.011 0.000 1.047 52 V CA 2.303 64.606 62.300 0.005 0.000 1.015 52 V CB -0.837 30.996 31.823 0.017 0.000 0.642 52 V HN 0.621 nan 8.190 nan 0.000 0.446 53 S N 0.765 116.465 115.700 0.001 0.000 2.348 53 S HA -0.243 4.227 4.470 -0.000 0.000 0.221 53 S C 1.835 176.427 174.600 -0.014 0.000 1.033 53 S CA 1.703 59.907 58.200 0.007 0.000 1.010 53 S CB -0.773 62.438 63.200 0.020 0.000 0.891 53 S HN 0.591 nan 8.310 nan 0.000 0.442 54 N N 2.908 121.596 118.700 -0.019 0.000 2.069 54 N HA -0.005 4.735 4.740 -0.000 0.000 0.191 54 N C 2.056 177.527 175.510 -0.066 0.000 1.031 54 N CA 1.649 54.679 53.050 -0.032 0.000 0.852 54 N CB -1.096 37.374 38.487 -0.027 0.000 1.018 54 N HN 0.623 nan 8.380 nan 0.000 0.423 55 A N 1.110 123.884 122.820 -0.077 0.000 1.877 55 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 55 A C 2.415 179.877 177.584 -0.203 0.000 1.186 55 A CA 2.137 54.106 52.037 -0.113 0.000 0.620 55 A CB -0.980 17.968 19.000 -0.088 0.000 0.822 55 A HN 0.333 nan 8.150 nan 0.000 0.443 56 A N -0.214 122.469 122.820 -0.228 0.000 1.865 56 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 56 A C 2.256 179.469 177.584 -0.620 0.000 1.191 56 A CA 2.070 53.819 52.037 -0.480 0.000 0.623 56 A CB -0.609 18.247 19.000 -0.240 0.000 0.826 56 A HN 0.580 nan 8.150 nan 0.000 0.444 57 R N -0.451 119.924 120.500 -0.207 0.000 2.096 57 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 57 R C 2.529 178.785 176.300 -0.074 0.000 1.139 57 R CA 2.081 58.163 56.100 -0.029 0.000 0.952 57 R CB -0.453 29.863 30.300 0.026 0.000 0.854 57 R HN 0.522 nan 8.270 nan 0.000 0.436 58 S N 0.204 115.833 115.700 -0.118 0.000 2.353 58 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 58 S C 1.932 176.460 174.600 -0.120 0.000 1.035 58 S CA 1.372 59.518 58.200 -0.090 0.000 1.025 58 S CB -0.441 62.707 63.200 -0.086 0.000 0.902 58 S HN 0.380 nan 8.310 nan 0.000 0.440 59 L N 1.103 122.179 121.223 -0.244 0.000 1.997 59 L HA -0.077 4.263 4.340 -0.000 0.000 0.216 59 L C 1.985 178.774 176.870 -0.134 0.000 1.074 59 L CA 2.207 56.893 54.840 -0.257 0.000 0.763 59 L CB -1.352 40.451 42.059 -0.427 0.000 0.890 59 L HN 0.368 nan 8.230 nan 0.000 0.434 60 F N 0.300 120.250 119.950 -0.000 0.000 2.126 60 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 60 F C 2.617 178.418 175.800 0.001 0.000 1.096 60 F CA 1.003 59.004 58.000 0.002 0.000 1.255 60 F CB -1.835 37.170 39.000 0.008 0.000 0.997 60 F HN 0.241 nan 8.300 nan 0.000 0.479 61 A N -0.044 122.865 122.820 0.147 0.000 1.933 61 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 61 A C 2.151 179.768 177.584 0.056 0.000 1.175 61 A CA 1.744 53.832 52.037 0.086 0.000 0.628 61 A CB -0.765 18.265 19.000 0.050 0.000 0.814 61 A HN 0.457 nan 8.150 nan 0.000 0.444 62 E N -0.754 119.467 120.200 0.035 0.000 2.208 62 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 62 E C 0.419 177.039 176.600 0.033 0.000 0.988 62 E CA 0.698 57.110 56.400 0.019 0.000 0.828 62 E CB 0.026 29.724 29.700 -0.004 0.000 0.763 62 E HN 0.669 nan 8.360 nan 0.000 0.478 63 Q N 0.121 119.960 119.800 0.065 0.000 3.075 63 Q HA 0.118 4.458 4.340 -0.000 0.000 0.318 63 Q C -2.101 173.957 176.000 0.096 0.000 0.907 63 Q CA -1.370 54.476 55.803 0.072 0.000 0.882 63 Q CB 1.303 30.083 28.738 0.070 0.000 1.386 63 Q HN 0.072 nan 8.270 nan 0.000 0.408 64 P HA -0.235 nan 4.420 nan 0.000 0.225 64 P C 1.156 178.471 177.300 0.025 0.000 1.148 64 P CA 1.103 64.235 63.100 0.053 0.000 0.779 64 P CB 0.289 32.005 31.700 0.028 0.000 0.780 65 Q N 0.014 119.828 119.800 0.023 0.000 2.364 65 Q HA -0.092 4.248 4.340 -0.000 0.000 0.207 65 Q C 1.989 177.994 176.000 0.008 0.000 0.970 65 Q CA 1.072 56.878 55.803 0.004 0.000 0.888 65 Q CB -1.326 27.415 28.738 0.005 0.000 0.951 65 Q HN 0.316 nan 8.270 nan 0.000 0.469 66 L N 0.716 121.962 121.223 0.039 0.000 2.156 66 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 66 L C 2.328 179.185 176.870 -0.021 0.000 1.095 66 L CA 1.137 56.005 54.840 0.046 0.000 0.770 66 L CB -0.195 41.957 42.059 0.155 0.000 0.914 66 L HN 0.302 nan 8.230 nan 0.000 0.439 67 I N -4.313 116.218 120.570 -0.064 0.000 4.288 67 I HA 0.355 4.525 4.170 -0.000 0.000 0.331 67 I C 1.186 177.270 176.117 -0.056 0.000 1.322 67 I CA -0.483 60.754 61.300 -0.105 0.000 1.149 67 I CB -0.092 37.755 38.000 -0.257 0.000 1.112 67 I HN -0.094 nan 8.210 nan 0.000 0.403 68 A N 3.128 125.899 122.820 -0.081 0.000 2.587 68 A HA 0.226 4.546 4.320 -0.000 0.000 0.233 68 A C -2.220 175.168 177.584 -0.325 0.000 1.049 68 A CA -0.455 51.490 52.037 -0.153 0.000 0.754 68 A CB -0.956 17.977 19.000 -0.112 0.000 0.977 68 A HN 0.174 nan 8.150 nan 0.000 0.509 69 P HA 0.253 nan 4.420 nan 0.000 0.264 69 P C 1.160 178.147 177.300 -0.521 0.000 1.183 69 P CA 1.736 64.081 63.100 -1.258 0.000 0.763 69 P CB 0.634 31.793 31.700 -0.901 0.000 0.807 70 G N 1.634 110.265 108.800 -0.281 0.000 2.308 70 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.221 70 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.221 70 G C 0.666 175.584 174.900 0.031 0.000 1.032 70 G CA -0.141 44.935 45.100 -0.041 0.000 0.623 70 G HN 0.887 nan 8.290 nan 0.000 0.506 71 G N -0.189 108.620 108.800 0.016 0.000 2.594 71 G HA2 0.374 4.334 3.960 -0.000 0.000 0.243 71 G HA3 0.374 4.334 3.960 -0.000 0.000 0.243 71 G C 0.819 175.766 174.900 0.078 0.000 1.229 71 G CA 0.585 45.708 45.100 0.038 0.000 0.843 71 G HN 0.389 nan 8.290 nan 0.000 0.578 72 N N 0.509 119.238 118.700 0.048 0.000 2.364 72 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 72 N C 1.777 177.310 175.510 0.038 0.000 1.022 72 N CA 0.835 53.911 53.050 0.043 0.000 0.883 72 N CB 0.037 38.538 38.487 0.022 0.000 0.965 72 N HN 0.465 nan 8.380 nan 0.000 0.438 73 A N -0.365 122.471 122.820 0.026 0.000 2.500 73 A HA 0.091 4.411 4.320 -0.000 0.000 0.267 73 A C -0.176 177.376 177.584 -0.054 0.000 1.290 73 A CA -0.503 51.516 52.037 -0.030 0.000 0.928 73 A CB -0.189 18.762 19.000 -0.081 0.000 1.066 73 A HN 0.389 nan 8.150 nan 0.000 0.516 74 Y N 1.710 121.951 120.300 -0.099 0.000 2.335 74 Y HA 0.452 5.002 4.550 -0.000 0.000 0.323 74 Y C 0.598 176.460 175.900 -0.064 0.000 1.224 74 Y CA 0.299 58.342 58.100 -0.095 0.000 1.241 74 Y CB 0.699 39.115 38.460 -0.073 0.000 1.235 74 Y HN 0.824 nan 8.280 nan 0.000 0.492 75 T N 0.913 114.833 114.554 -1.058 0.000 0.541 75 T HA -0.182 4.168 4.350 -0.000 0.000 0.774 75 T C 0.389 174.893 174.700 -0.327 0.000 0.992 75 T CA 0.190 61.859 62.100 -0.718 0.000 4.077 75 T CB -1.700 66.853 68.868 -0.525 0.000 2.303 75 T HN 0.844 nan 8.240 nan 0.000 0.398 76 S N 1.213 116.775 115.700 -0.229 0.000 2.368 76 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 76 S C 2.299 176.845 174.600 -0.090 0.000 1.030 76 S CA 1.806 59.930 58.200 -0.128 0.000 0.999 76 S CB -0.726 62.417 63.200 -0.095 0.000 0.844 76 S HN 1.117 nan 8.310 nan 0.000 0.459 77 T N 2.026 116.526 114.554 -0.090 0.000 2.665 77 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 77 T C 1.928 176.604 174.700 -0.040 0.000 1.035 77 T CA 1.391 63.459 62.100 -0.053 0.000 1.151 77 T CB -0.181 68.660 68.868 -0.044 0.000 0.862 77 T HN 0.362 nan 8.240 nan 0.000 0.438 78 R N -0.334 120.129 120.500 -0.061 0.000 2.075 78 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 78 R C 2.477 178.768 176.300 -0.015 0.000 1.114 78 R CA 1.415 57.497 56.100 -0.030 0.000 0.972 78 R CB -0.493 29.785 30.300 -0.036 0.000 0.869 78 R HN 0.382 nan 8.270 nan 0.000 0.437 79 M N 1.416 120.985 119.600 -0.051 0.000 2.080 79 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 79 M C 2.150 178.465 176.300 0.025 0.000 1.068 79 M CA 1.807 57.088 55.300 -0.031 0.000 1.109 79 M CB -0.476 32.074 32.600 -0.083 0.000 1.342 79 M HN 0.126 nan 8.290 nan 0.000 0.405 80 A N -0.183 122.641 122.820 0.006 0.000 1.883 80 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 80 A C 2.430 180.039 177.584 0.041 0.000 1.186 80 A CA 2.423 54.474 52.037 0.023 0.000 0.624 80 A CB -1.588 17.416 19.000 0.007 0.000 0.822 80 A HN 0.690 nan 8.150 nan 0.000 0.444 81 A N -1.009 121.834 122.820 0.039 0.000 1.917 81 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 81 A C 2.470 180.106 177.584 0.085 0.000 1.182 81 A CA 1.972 54.044 52.037 0.057 0.000 0.633 81 A CB -1.474 17.558 19.000 0.054 0.000 0.819 81 A HN 0.954 nan 8.150 nan 0.000 0.448 82 C N -0.570 118.786 119.300 0.093 0.000 2.446 82 C HA 0.035 4.495 4.460 -0.000 0.000 0.277 82 C C 2.617 177.683 174.990 0.127 0.000 1.275 82 C CA 1.044 60.136 59.018 0.123 0.000 1.727 82 C CB -1.596 26.238 27.740 0.157 0.000 2.010 82 C HN 0.571 nan 8.230 nan 0.000 0.486 83 L N 0.626 121.925 121.223 0.127 0.000 2.046 83 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 83 L C 3.082 179.996 176.870 0.073 0.000 1.077 83 L CA 1.845 56.745 54.840 0.100 0.000 0.747 83 L CB -0.890 41.226 42.059 0.095 0.000 0.896 83 L HN 0.378 nan 8.230 nan 0.000 0.432 84 R N 0.338 120.879 120.500 0.069 0.000 2.105 84 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 84 R C 1.724 178.067 176.300 0.072 0.000 1.135 84 R CA 2.027 58.163 56.100 0.059 0.000 0.967 84 R CB -0.190 30.141 30.300 0.053 0.000 0.861 84 R HN 0.345 nan 8.270 nan 0.000 0.442 85 D N 0.010 120.468 120.400 0.096 0.000 2.117 85 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 85 D C 2.000 178.363 176.300 0.105 0.000 0.982 85 D CA 1.048 55.120 54.000 0.121 0.000 0.828 85 D CB -0.079 40.832 40.800 0.184 0.000 0.967 85 D HN 0.158 nan 8.370 nan 0.000 0.464 86 M N 0.323 119.976 119.600 0.087 0.000 2.073 86 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 86 M C 2.218 178.553 176.300 0.059 0.000 1.070 86 M CA 1.360 56.701 55.300 0.069 0.000 1.103 86 M CB -0.939 31.688 32.600 0.045 0.000 1.321 86 M HN 0.141 nan 8.290 nan 0.000 0.405 87 E N 0.585 120.812 120.200 0.044 0.000 2.077 87 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 87 E C 2.003 178.602 176.600 -0.000 0.000 0.989 87 E CA 1.129 57.539 56.400 0.017 0.000 0.800 87 E CB -0.042 29.665 29.700 0.011 0.000 0.746 87 E HN 0.478 nan 8.360 nan 0.000 0.452 88 I N 0.633 121.225 120.570 0.037 0.000 2.179 88 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 88 I C 2.346 178.531 176.117 0.114 0.000 1.088 88 I CA 1.032 62.375 61.300 0.072 0.000 1.357 88 I CB -0.200 37.877 38.000 0.128 0.000 1.051 88 I HN 0.204 nan 8.210 nan 0.000 0.409 89 I N 0.049 120.676 120.570 0.096 0.000 2.226 89 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 89 I C 2.485 178.602 176.117 -0.001 0.000 1.100 89 I CA 1.207 62.554 61.300 0.078 0.000 1.374 89 I CB -0.306 37.743 38.000 0.082 0.000 1.057 89 I HN 0.227 nan 8.210 nan 0.000 0.413 90 L N 0.984 122.205 121.223 -0.004 0.000 2.046 90 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 90 L C 2.631 179.392 176.870 -0.182 0.000 1.077 90 L CA 1.717 56.528 54.840 -0.048 0.000 0.747 90 L CB -0.602 41.481 42.059 0.041 0.000 0.896 90 L HN 0.086 nan 8.230 nan 0.000 0.432 91 R N -1.678 118.671 120.500 -0.251 0.000 2.112 91 R HA -0.268 4.072 4.340 -0.000 0.000 0.242 91 R C 2.306 178.062 176.300 -0.907 0.000 1.137 91 R CA 2.510 58.267 56.100 -0.571 0.000 0.944 91 R CB -0.673 29.258 30.300 -0.616 0.000 0.857 91 R HN 0.436 nan 8.270 nan 0.000 0.435 92 Y N -0.160 119.827 120.300 -0.522 0.000 2.242 92 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 92 Y C 2.324 178.052 175.900 -0.288 0.000 1.137 92 Y CA 1.262 59.134 58.100 -0.379 0.000 1.181 92 Y CB -0.338 38.024 38.460 -0.163 0.000 0.989 92 Y HN -0.085 nan 8.280 nan 0.000 0.527 93 V N -0.120 119.680 119.914 -0.190 0.000 2.231 93 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 93 V C 2.602 178.564 176.094 -0.220 0.000 1.054 93 V CA 2.628 64.747 62.300 -0.301 0.000 1.015 93 V CB -1.448 29.991 31.823 -0.639 0.000 0.638 93 V HN 0.647 nan 8.190 nan 0.000 0.444 94 T N -1.871 112.562 114.554 -0.203 0.000 2.759 94 T HA -0.286 4.064 4.350 -0.000 0.000 0.269 94 T C 1.832 176.559 174.700 0.045 0.000 1.042 94 T CA 1.949 64.004 62.100 -0.074 0.000 1.140 94 T CB -0.580 68.243 68.868 -0.074 0.000 0.864 94 T HN 0.392 nan 8.240 nan 0.000 0.455 95 Y N 2.445 122.678 120.300 -0.110 0.000 2.040 95 Y HA -0.000 4.550 4.550 -0.000 0.000 0.275 95 Y C 3.250 179.133 175.900 -0.028 0.000 1.171 95 Y CA 0.383 58.438 58.100 -0.075 0.000 1.123 95 Y CB -1.674 36.717 38.460 -0.115 0.000 0.963 95 Y HN 0.395 nan 8.280 nan 0.000 0.493 96 A N -0.147 122.663 122.820 -0.016 0.000 1.883 96 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 96 A C 2.558 179.984 177.584 -0.264 0.000 1.186 96 A CA 2.280 54.118 52.037 -0.331 0.000 0.624 96 A CB -1.282 17.186 19.000 -0.886 0.000 0.822 96 A HN 0.257 nan 8.150 nan 0.000 0.444 97 V N -1.189 118.668 119.914 -0.096 0.000 2.282 97 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 97 V C 2.310 178.519 176.094 0.192 0.000 1.057 97 V CA 2.336 64.752 62.300 0.193 0.000 1.032 97 V CB -1.039 30.916 31.823 0.220 0.000 0.645 97 V HN 0.650 nan 8.190 nan 0.000 0.447 98 F N 1.352 121.333 119.950 0.052 0.000 2.134 98 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 98 F C 2.231 178.057 175.800 0.042 0.000 1.097 98 F CA 1.579 59.612 58.000 0.055 0.000 1.264 98 F CB -0.350 38.690 39.000 0.065 0.000 1.001 98 F HN 0.068 nan 8.300 nan 0.000 0.479 99 A N -0.040 122.899 122.820 0.198 0.000 2.016 99 A HA 0.238 4.558 4.320 -0.000 0.000 0.217 99 A C 1.846 179.423 177.584 -0.012 0.000 1.162 99 A CA 0.908 52.989 52.037 0.073 0.000 0.662 99 A CB -1.441 17.641 19.000 0.138 0.000 0.812 99 A HN 1.060 nan 8.150 nan 0.000 0.450 100 G N -0.826 107.986 108.800 0.021 0.000 2.225 100 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.264 100 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.264 100 G C -0.299 174.650 174.900 0.081 0.000 1.060 100 G CA 0.679 45.808 45.100 0.049 0.000 0.833 100 G HN 0.895 nan 8.290 nan 0.000 0.498 101 D N -2.264 118.188 120.400 0.086 0.000 2.787 101 D HA 0.612 5.252 4.640 -0.000 0.000 0.215 101 D C 0.795 177.104 176.300 0.015 0.000 1.246 101 D CA 0.404 54.467 54.000 0.105 0.000 0.798 101 D CB 0.322 41.191 40.800 0.115 0.000 1.649 101 D HN 0.585 nan 8.370 nan 0.000 0.507 102 A N 1.830 124.701 122.820 0.085 0.000 2.119 102 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 102 A C 2.013 179.601 177.584 0.006 0.000 1.152 102 A CA 1.483 53.511 52.037 -0.014 0.000 0.708 102 A CB -0.639 18.469 19.000 0.179 0.000 0.805 102 A HN 0.627 nan 8.150 nan 0.000 0.460 103 S N 0.109 115.853 115.700 0.073 0.000 2.368 103 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 103 S C 1.830 176.438 174.600 0.013 0.000 1.044 103 S CA 1.613 59.854 58.200 0.068 0.000 1.062 103 S CB -1.377 61.900 63.200 0.129 0.000 0.931 103 S HN 0.684 nan 8.310 nan 0.000 0.440 104 V N 1.768 121.697 119.914 0.025 0.000 2.287 104 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 104 V C 2.395 178.536 176.094 0.078 0.000 1.053 104 V CA 2.218 64.559 62.300 0.068 0.000 1.027 104 V CB -0.701 31.203 31.823 0.136 0.000 0.646 104 V HN 0.559 nan 8.190 nan 0.000 0.447 105 L N 0.374 121.632 121.223 0.059 0.000 2.012 105 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 105 L C 2.515 179.334 176.870 -0.086 0.000 1.073 105 L CA 2.279 57.113 54.840 -0.010 0.000 0.748 105 L CB -1.041 40.991 42.059 -0.044 0.000 0.891 105 L HN 0.352 nan 8.230 nan 0.000 0.431 106 E N 0.203 120.378 120.200 -0.042 0.000 2.023 106 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 106 E C 1.965 178.523 176.600 -0.071 0.000 1.003 106 E CA 1.767 58.145 56.400 -0.037 0.000 0.809 106 E CB -0.520 29.184 29.700 0.006 0.000 0.755 106 E HN 0.592 nan 8.360 nan 0.000 0.449 107 D N -0.003 120.356 120.400 -0.069 0.000 2.097 107 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 107 D C 1.895 178.120 176.300 -0.125 0.000 0.984 107 D CA 1.021 54.972 54.000 -0.082 0.000 0.826 107 D CB -0.172 40.583 40.800 -0.075 0.000 0.973 107 D HN 0.113 nan 8.370 nan 0.000 0.460 108 R N -0.975 119.416 120.500 -0.181 0.000 2.312 108 R HA 0.221 4.561 4.340 -0.000 0.000 0.205 108 R C 1.457 177.465 176.300 -0.486 0.000 0.904 108 R CA 0.030 55.973 56.100 -0.262 0.000 1.052 108 R CB 0.485 30.686 30.300 -0.166 0.000 1.014 108 R HN 0.215 nan 8.270 nan 0.000 0.503 109 C N -0.948 118.054 119.300 -0.496 0.000 2.638 109 C HA 0.289 4.749 4.460 -0.000 0.000 0.470 109 C C 1.989 176.823 174.990 -0.259 0.000 1.382 109 C CA -0.210 58.498 59.018 -0.518 0.000 2.604 109 C CB -0.331 26.947 27.740 -0.770 0.000 2.937 109 C HN 0.320 nan 8.230 nan 0.000 0.556 110 L N 1.573 122.686 121.223 -0.183 0.000 2.127 110 L HA 0.100 4.440 4.340 -0.000 0.000 0.203 110 L C 1.165 177.979 176.870 -0.093 0.000 1.080 110 L CA 0.821 55.599 54.840 -0.105 0.000 0.768 110 L CB -0.895 41.131 42.059 -0.055 0.000 0.924 110 L HN 0.520 nan 8.230 nan 0.000 0.444 111 N N 0.791 119.437 118.700 -0.090 0.000 2.411 111 N HA -0.055 4.685 4.740 -0.000 0.000 0.265 111 N C 0.965 176.424 175.510 -0.085 0.000 1.266 111 N CA 1.091 54.099 53.050 -0.071 0.000 0.889 111 N CB 0.757 39.207 38.487 -0.061 0.000 1.069 111 N HN 0.416 nan 8.380 nan 0.000 0.476 112 G N 3.085 111.843 108.800 -0.071 0.000 2.241 112 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 112 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 112 G C 0.768 175.600 174.900 -0.114 0.000 0.998 112 G CA 0.325 45.377 45.100 -0.080 0.000 0.621 112 G HN 0.557 nan 8.290 nan 0.000 0.519 113 L N 1.309 122.446 121.223 -0.143 0.000 2.017 113 L HA 0.210 4.550 4.340 -0.000 0.000 0.208 113 L C 2.748 179.489 176.870 -0.214 0.000 1.073 113 L CA 3.013 57.705 54.840 -0.247 0.000 0.745 113 L CB -0.651 41.267 42.059 -0.235 0.000 0.894 113 L HN 0.453 nan 8.230 nan 0.000 0.432 114 R N -0.576 119.890 120.500 -0.057 0.000 2.113 114 R HA -0.255 4.085 4.340 -0.000 0.000 0.244 114 R C 2.034 178.351 176.300 0.028 0.000 1.142 114 R CA 2.094 58.216 56.100 0.037 0.000 0.953 114 R CB -0.158 30.166 30.300 0.040 0.000 0.860 114 R HN 0.397 nan 8.270 nan 0.000 0.438 115 E N -0.480 119.710 120.200 -0.017 0.000 2.077 115 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 115 E C 1.979 178.565 176.600 -0.023 0.000 0.989 115 E CA 2.026 58.419 56.400 -0.012 0.000 0.800 115 E CB -0.316 29.370 29.700 -0.023 0.000 0.746 115 E HN 0.384 nan 8.360 nan 0.000 0.452 116 T N 0.291 114.788 114.554 -0.095 0.000 2.674 116 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 116 T C 1.420 176.109 174.700 -0.018 0.000 1.039 116 T CA 1.392 63.423 62.100 -0.115 0.000 1.150 116 T CB -0.498 68.217 68.868 -0.255 0.000 0.864 116 T HN 0.122 nan 8.240 nan 0.000 0.427 117 Y N 1.104 121.409 120.300 0.008 0.000 2.145 117 Y HA -0.025 4.525 4.550 0.000 0.000 0.286 117 Y C 2.425 178.333 175.900 0.013 0.000 1.145 117 Y CA -0.219 57.889 58.100 0.013 0.000 1.148 117 Y CB -1.080 37.389 38.460 0.016 0.000 0.981 117 Y HN 0.051 nan 8.280 nan 0.000 0.507 118 L N -0.076 121.249 121.223 0.168 0.000 1.997 118 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 118 L C 2.495 179.408 176.870 0.073 0.000 1.074 118 L CA 2.308 57.206 54.840 0.096 0.000 0.763 118 L CB -1.675 40.422 42.059 0.064 0.000 0.890 118 L HN 0.270 nan 8.230 nan 0.000 0.434 119 A N -0.911 121.944 122.820 0.058 0.000 1.917 119 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 119 A C 2.337 179.952 177.584 0.053 0.000 1.182 119 A CA 1.947 54.010 52.037 0.043 0.000 0.633 119 A CB -0.639 18.376 19.000 0.025 0.000 0.819 119 A HN 0.491 nan 8.150 nan 0.000 0.448 120 L N -2.180 119.092 121.223 0.081 0.000 2.270 120 L HA 0.169 4.509 4.340 -0.000 0.000 0.210 120 L C 1.798 178.713 176.870 0.074 0.000 1.104 120 L CA 0.761 55.652 54.840 0.085 0.000 0.804 120 L CB -0.113 42.024 42.059 0.130 0.000 0.937 120 L HN 0.626 nan 8.230 nan 0.000 0.450 121 G N -0.295 108.551 108.800 0.077 0.000 2.134 121 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 121 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 121 G C 0.236 175.159 174.900 0.039 0.000 0.993 121 G CA 0.053 45.184 45.100 0.052 0.000 0.669 121 G HN 0.214 nan 8.290 nan 0.000 0.519 122 T N 3.149 117.733 114.554 0.050 0.000 2.832 122 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 122 T C -2.083 172.552 174.700 -0.108 0.000 0.968 122 T CA -0.534 61.535 62.100 -0.051 0.000 1.107 122 T CB 1.847 70.636 68.868 -0.131 0.000 0.916 122 T HN 0.177 nan 8.240 nan 0.000 0.517 123 P HA 0.227 nan 4.420 nan 0.000 0.284 123 P C 1.097 178.305 177.300 -0.153 0.000 1.343 123 P CA -0.294 62.752 63.100 -0.090 0.000 0.826 123 P CB 0.684 32.355 31.700 -0.048 0.000 0.956 124 G N 3.639 112.373 108.800 -0.111 0.000 2.440 124 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 124 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 124 G C 1.575 176.448 174.900 -0.044 0.000 1.154 124 G CA 1.086 46.137 45.100 -0.081 0.000 0.767 124 G HN 0.525 nan 8.290 nan 0.000 0.552 125 S N 0.598 116.284 115.700 -0.022 0.000 2.387 125 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 125 S C 2.418 177.004 174.600 -0.022 0.000 1.035 125 S CA 1.874 60.068 58.200 -0.010 0.000 1.014 125 S CB -0.500 62.698 63.200 -0.004 0.000 0.836 125 S HN 0.250 nan 8.310 nan 0.000 0.466 126 S N 1.479 117.154 115.700 -0.042 0.000 2.355 126 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 126 S C 2.043 176.610 174.600 -0.056 0.000 1.031 126 S CA 1.263 59.438 58.200 -0.042 0.000 0.993 126 S CB -0.682 62.496 63.200 -0.037 0.000 0.859 126 S HN 0.467 nan 8.310 nan 0.000 0.453 127 V N 2.405 122.262 119.914 -0.094 0.000 2.282 127 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 127 V C 2.655 178.744 176.094 -0.007 0.000 1.057 127 V CA 1.831 64.088 62.300 -0.071 0.000 1.032 127 V CB -1.395 30.351 31.823 -0.128 0.000 0.645 127 V HN 0.549 nan 8.190 nan 0.000 0.447 128 A N -0.270 122.553 122.820 0.006 0.000 1.940 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 128 A C 2.394 179.986 177.584 0.014 0.000 1.176 128 A CA 2.148 54.204 52.037 0.031 0.000 0.631 128 A CB -0.685 18.335 19.000 0.033 0.000 0.814 128 A HN 0.371 nan 8.150 nan 0.000 0.446 129 V N -0.240 119.668 119.914 -0.010 0.000 2.358 129 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 129 V C 2.811 178.882 176.094 -0.039 0.000 1.047 129 V CA 1.892 64.177 62.300 -0.024 0.000 1.035 129 V CB -1.432 30.371 31.823 -0.033 0.000 0.658 129 V HN 0.606 nan 8.190 nan 0.000 0.452 130 G N -0.086 108.686 108.800 -0.047 0.000 2.421 130 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 130 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 130 G C 1.687 176.580 174.900 -0.013 0.000 1.171 130 G CA 1.252 46.315 45.100 -0.062 0.000 0.775 130 G HN 0.358 nan 8.290 nan 0.000 0.543 131 V N 1.772 121.709 119.914 0.038 0.000 2.255 131 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 131 V C 3.206 179.338 176.094 0.063 0.000 1.051 131 V CA 2.130 64.499 62.300 0.114 0.000 1.018 131 V CB -1.270 30.647 31.823 0.156 0.000 0.641 131 V HN 0.450 nan 8.190 nan 0.000 0.445 132 G N -0.229 108.583 108.800 0.020 0.000 2.503 132 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.221 132 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.221 132 G C 1.658 176.500 174.900 -0.097 0.000 1.131 132 G CA 1.272 46.350 45.100 -0.036 0.000 0.756 132 G HN 0.524 nan 8.290 nan 0.000 0.572 133 K N -0.505 119.844 120.400 -0.085 0.000 2.062 133 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 133 K C 2.694 179.212 176.600 -0.138 0.000 1.051 133 K CA 0.874 57.098 56.287 -0.104 0.000 0.941 133 K CB -0.236 32.210 32.500 -0.091 0.000 0.719 133 K HN 0.259 nan 8.250 nan 0.000 0.440 134 M N 1.318 120.848 119.600 -0.116 0.000 2.106 134 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 134 M C 2.394 178.450 176.300 -0.407 0.000 1.068 134 M CA 1.624 56.848 55.300 -0.127 0.000 1.100 134 M CB -0.299 32.334 32.600 0.056 0.000 1.351 134 M HN 0.077 nan 8.290 nan 0.000 0.404 135 K N 0.586 120.571 120.400 -0.693 0.000 2.032 135 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 135 K C 1.710 177.955 176.600 -0.591 0.000 1.048 135 K CA 1.732 57.288 56.287 -1.219 0.000 0.927 135 K CB -0.159 31.869 32.500 -0.786 0.000 0.712 135 K HN 0.427 nan 8.250 nan 0.000 0.441 136 E N -0.391 119.613 120.200 -0.326 0.000 2.051 136 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 136 E C 1.927 178.432 176.600 -0.158 0.000 0.991 136 E CA 1.103 57.388 56.400 -0.192 0.000 0.799 136 E CB -0.085 29.536 29.700 -0.131 0.000 0.748 136 E HN 0.434 nan 8.360 nan 0.000 0.449 137 A N 1.219 123.948 122.820 -0.152 0.000 1.898 137 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 137 A C 2.336 179.870 177.584 -0.083 0.000 1.181 137 A CA 1.646 53.625 52.037 -0.097 0.000 0.620 137 A CB -0.565 18.390 19.000 -0.076 0.000 0.819 137 A HN 0.321 nan 8.150 nan 0.000 0.442 138 A N -0.047 122.697 122.820 -0.127 0.000 1.865 138 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 138 A C 2.191 179.761 177.584 -0.024 0.000 1.191 138 A CA 1.586 53.597 52.037 -0.043 0.000 0.623 138 A CB -0.704 18.302 19.000 0.010 0.000 0.826 138 A HN 0.469 nan 8.150 nan 0.000 0.444 139 L N -0.796 120.379 121.223 -0.079 0.000 2.017 139 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 139 L C 3.146 180.002 176.870 -0.023 0.000 1.073 139 L CA 1.115 55.934 54.840 -0.035 0.000 0.745 139 L CB -0.667 41.353 42.059 -0.064 0.000 0.894 139 L HN 0.458 nan 8.230 nan 0.000 0.432 140 A N 0.264 123.061 122.820 -0.039 0.000 1.917 140 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 140 A C 2.207 179.785 177.584 -0.010 0.000 1.182 140 A CA 1.954 53.976 52.037 -0.025 0.000 0.633 140 A CB -0.748 18.233 19.000 -0.032 0.000 0.819 140 A HN 0.376 nan 8.150 nan 0.000 0.448 141 I N -0.829 119.738 120.570 -0.005 0.000 2.353 141 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 141 I C 2.341 178.470 176.117 0.020 0.000 1.119 141 I CA 0.801 62.106 61.300 0.009 0.000 1.417 141 I CB -0.098 37.911 38.000 0.015 0.000 1.078 141 I HN 0.167 nan 8.210 nan 0.000 0.421 142 V N 0.972 120.902 119.914 0.027 0.000 2.261 142 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 142 V C 1.823 177.932 176.094 0.024 0.000 1.047 142 V CA 1.875 64.197 62.300 0.037 0.000 1.015 142 V CB -0.708 31.146 31.823 0.052 0.000 0.642 142 V HN 0.472 nan 8.190 nan 0.000 0.446 143 N N -0.052 118.656 118.700 0.014 0.000 2.521 143 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 143 N C 0.555 176.068 175.510 0.006 0.000 1.146 143 N CA 0.228 53.283 53.050 0.009 0.000 0.893 143 N CB -0.343 38.144 38.487 0.001 0.000 0.975 143 N HN 0.471 nan 8.380 nan 0.000 0.451 144 D N 1.538 121.942 120.400 0.007 0.000 2.434 144 D HA 0.031 4.671 4.640 -0.000 0.000 0.252 144 D C -1.473 174.832 176.300 0.008 0.000 1.185 144 D CA -1.493 52.510 54.000 0.006 0.000 0.886 144 D CB 1.362 42.166 40.800 0.006 0.000 1.148 144 D HN 0.076 nan 8.370 nan 0.000 0.483 145 P HA 0.075 nan 4.420 nan 0.000 0.225 145 P C -0.223 177.082 177.300 0.007 0.000 1.156 145 P CA 0.187 63.291 63.100 0.006 0.000 0.787 145 P CB 0.138 31.840 31.700 0.004 0.000 0.802 146 A N 0.396 123.220 122.820 0.006 0.000 2.511 146 A HA 0.444 4.764 4.320 -0.000 0.000 0.242 146 A C 1.457 179.047 177.584 0.009 0.000 1.069 146 A CA 0.519 52.560 52.037 0.007 0.000 0.763 146 A CB -1.150 17.854 19.000 0.006 0.000 1.001 146 A HN 0.350 nan 8.150 nan 0.000 0.498 147 G N 0.619 109.424 108.800 0.009 0.000 2.176 147 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 147 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 147 G C -0.095 174.812 174.900 0.012 0.000 1.024 147 G CA 0.652 45.758 45.100 0.010 0.000 0.755 147 G HN 1.274 nan 8.290 nan 0.000 0.507 148 I N -0.916 119.661 120.570 0.012 0.000 3.004 148 I HA 0.425 4.595 4.170 -0.000 0.000 0.305 148 I C 0.061 176.185 176.117 0.012 0.000 1.312 148 I CA -0.839 60.470 61.300 0.014 0.000 0.992 148 I CB 1.854 39.864 38.000 0.016 0.000 1.282 148 I HN 0.002 nan 8.210 nan 0.000 0.449 149 T N 5.824 120.386 114.554 0.012 0.000 2.834 149 T HA 0.267 4.617 4.350 -0.000 0.000 0.298 149 T C -2.393 172.313 174.700 0.010 0.000 0.966 149 T CA -0.481 61.626 62.100 0.011 0.000 1.141 149 T CB 0.240 69.114 68.868 0.011 0.000 0.905 149 T HN 0.257 nan 8.240 nan 0.000 0.535 150 P HA 0.511 nan 4.420 nan 0.000 0.271 150 P C 0.155 177.459 177.300 0.007 0.000 1.216 150 P CA -0.072 63.032 63.100 0.007 0.000 0.776 150 P CB 0.742 32.446 31.700 0.005 0.000 0.881 151 G N 0.763 109.566 108.800 0.007 0.000 2.489 151 G HA2 0.386 4.346 3.960 -0.000 0.000 0.305 151 G HA3 0.386 4.346 3.960 -0.000 0.000 0.305 151 G C -1.984 172.919 174.900 0.005 0.000 1.311 151 G CA -0.562 44.541 45.100 0.006 0.000 0.813 151 G HN 0.471 nan 8.290 nan 0.000 0.480 152 D N -0.993 119.409 120.400 0.004 0.000 2.317 152 D HA 0.472 5.112 4.640 -0.000 0.000 0.234 152 D C 0.578 176.881 176.300 0.004 0.000 1.112 152 D CA -0.362 53.640 54.000 0.003 0.000 0.840 152 D CB 0.860 41.660 40.800 0.000 0.000 1.078 152 D HN 0.331 nan 8.370 nan 0.000 0.486 153 C N 2.987 122.291 119.300 0.006 0.000 2.778 153 C HA 0.111 4.571 4.460 -0.000 0.000 0.294 153 C C 2.212 177.205 174.990 0.006 0.000 1.331 153 C CA 0.218 59.241 59.018 0.009 0.000 1.741 153 C CB -1.690 26.058 27.740 0.015 0.000 2.106 153 C HN 0.770 nan 8.230 nan 0.000 0.603 154 S N 1.705 117.405 115.700 0.000 0.000 2.368 154 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 154 S C 2.065 176.660 174.600 -0.008 0.000 1.029 154 S CA 1.319 59.517 58.200 -0.003 0.000 0.988 154 S CB -0.388 62.809 63.200 -0.006 0.000 0.838 154 S HN 0.598 nan 8.310 nan 0.000 0.462 155 A N 1.956 124.770 122.820 -0.010 0.000 1.908 155 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 155 A C 2.245 179.817 177.584 -0.020 0.000 1.181 155 A CA 1.617 53.644 52.037 -0.017 0.000 0.627 155 A CB -0.978 18.012 19.000 -0.017 0.000 0.818 155 A HN 0.474 nan 8.150 nan 0.000 0.445 156 L N -0.203 121.016 121.223 -0.007 0.000 2.012 156 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 156 L C 2.842 179.717 176.870 0.009 0.000 1.073 156 L CA 2.151 56.994 54.840 0.005 0.000 0.748 156 L CB -1.075 40.997 42.059 0.021 0.000 0.891 156 L HN 0.393 nan 8.230 nan 0.000 0.431 157 A N -1.978 120.849 122.820 0.012 0.000 1.917 157 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 157 A C 2.561 180.145 177.584 0.000 0.000 1.182 157 A CA 2.186 54.233 52.037 0.017 0.000 0.633 157 A CB -1.097 17.908 19.000 0.009 0.000 0.819 157 A HN 0.506 nan 8.150 nan 0.000 0.448 158 S N -0.990 114.697 115.700 -0.020 0.000 2.356 158 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 158 S C 2.052 176.601 174.600 -0.085 0.000 1.032 158 S CA 1.629 59.805 58.200 -0.040 0.000 1.005 158 S CB -0.354 62.823 63.200 -0.039 0.000 0.867 158 S HN 0.682 nan 8.310 nan 0.000 0.449 159 E N 0.208 120.340 120.200 -0.114 0.000 2.049 159 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 159 E C 2.003 178.370 176.600 -0.388 0.000 1.007 159 E CA 1.748 57.992 56.400 -0.261 0.000 0.809 159 E CB -0.289 29.300 29.700 -0.184 0.000 0.749 159 E HN 0.623 nan 8.360 nan 0.000 0.450 160 I N 0.921 121.424 120.570 -0.111 0.000 2.226 160 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 160 I C 2.615 178.847 176.117 0.192 0.000 1.100 160 I CA 1.092 62.445 61.300 0.089 0.000 1.374 160 I CB -0.381 37.751 38.000 0.219 0.000 1.057 160 I HN 0.188 nan 8.210 nan 0.000 0.413 161 A N 0.538 123.435 122.820 0.127 0.000 1.883 161 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 161 A C 2.653 180.302 177.584 0.109 0.000 1.186 161 A CA 2.548 54.676 52.037 0.152 0.000 0.624 161 A CB -1.338 17.687 19.000 0.042 0.000 0.822 161 A HN 0.499 nan 8.150 nan 0.000 0.444 162 S N -0.823 114.845 115.700 -0.053 0.000 2.390 162 S HA -0.297 4.173 4.470 -0.000 0.000 0.234 162 S C 1.907 176.493 174.600 -0.023 0.000 1.063 162 S CA 2.167 60.297 58.200 -0.116 0.000 1.108 162 S CB -0.847 nan 63.200 nan 0.000 0.975 162 S HN 0.574 nan 8.310 nan 0.000 0.442 163 Y N 0.097 120.433 120.300 0.059 0.000 2.181 163 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 163 Y C 2.232 178.112 175.900 -0.033 0.000 1.146 163 Y CA 0.430 58.519 58.100 -0.019 0.000 1.164 163 Y CB -1.215 37.184 38.460 -0.101 0.000 0.982 163 Y HN 0.365 nan 8.280 nan 0.000 0.515 164 F N 0.523 120.572 119.950 0.165 0.000 2.126 164 F HA -0.218 4.309 4.527 0.000 0.000 0.299 164 F C 2.117 177.961 175.800 0.073 0.000 1.096 164 F CA 1.683 59.743 58.000 0.100 0.000 1.255 164 F CB -0.489 38.549 39.000 0.063 0.000 0.997 164 F HN 0.030 nan 8.300 nan 0.000 0.479 165 D N -0.317 120.223 120.400 0.234 0.000 2.144 165 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 165 D C 2.357 178.725 176.300 0.113 0.000 0.984 165 D CA 0.969 55.052 54.000 0.139 0.000 0.834 165 D CB -0.316 40.538 40.800 0.089 0.000 0.955 165 D HN 0.195 nan 8.370 nan 0.000 0.465 166 R N 0.545 121.114 120.500 0.116 0.000 2.073 166 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 166 R C 2.298 178.649 176.300 0.085 0.000 1.134 166 R CA 1.416 57.574 56.100 0.097 0.000 0.952 166 R CB -0.259 30.111 30.300 0.117 0.000 0.850 166 R HN 0.099 nan 8.270 nan 0.000 0.433 167 A N 0.787 123.662 122.820 0.092 0.000 1.877 167 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 167 A C 2.703 180.345 177.584 0.097 0.000 1.186 167 A CA 1.892 53.977 52.037 0.080 0.000 0.620 167 A CB -1.401 17.643 19.000 0.074 0.000 0.822 167 A HN 0.723 nan 8.150 nan 0.000 0.443 168 C N -0.529 118.840 119.300 0.113 0.000 2.432 168 C HA 0.243 4.703 4.460 -0.000 0.000 0.277 168 C C 3.064 178.099 174.990 0.076 0.000 1.249 168 C CA 2.331 61.407 59.018 0.096 0.000 1.725 168 C CB -1.340 26.456 27.740 0.093 0.000 2.028 168 C HN 0.694 nan 8.230 nan 0.000 0.477 169 A N 0.395 123.257 122.820 0.070 0.000 1.940 169 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 169 A C 2.552 180.169 177.584 0.056 0.000 1.176 169 A CA 2.456 54.527 52.037 0.056 0.000 0.631 169 A CB -0.954 18.077 19.000 0.051 0.000 0.814 169 A HN 1.399 nan 8.150 nan 0.000 0.446 170 A N -0.538 122.318 122.820 0.060 0.000 2.172 170 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 170 A C 1.844 179.469 177.584 0.069 0.000 1.154 170 A CA 1.714 53.781 52.037 0.050 0.000 0.701 170 A CB -0.577 18.444 19.000 0.035 0.000 0.789 170 A HN 1.183 nan 8.150 nan 0.000 0.465 171 V N -5.016 114.956 119.914 0.097 0.000 3.562 171 V HA 0.243 4.363 4.120 -0.000 0.000 0.270 171 V C 0.991 177.151 176.094 0.108 0.000 1.418 171 V CA 0.297 62.687 62.300 0.149 0.000 1.033 171 V CB -0.469 31.493 31.823 0.231 0.000 0.820 171 V HN 0.166 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.744 115.700 0.073 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.050 0.000 1.107 172 S CB 0.000 63.224 63.200 0.041 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517