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 1me5_1_A DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIMGMNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSQ CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATIE ALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.138 176.117 0.036 0.000 1.063 3 I CA 0.000 61.337 61.300 0.061 0.000 1.566 3 I CB 0.000 38.057 38.000 0.095 0.000 1.214 4 E N 2.437 122.660 120.200 0.038 0.000 2.086 4 E HA -0.253 4.097 4.350 -0.001 0.000 0.200 4 E C 1.796 178.404 176.600 0.013 0.000 1.012 4 E CA 2.601 59.014 56.400 0.023 0.000 0.812 4 E CB -0.393 29.322 29.700 0.025 0.000 0.743 4 E HN 0.602 nan 8.360 nan 0.000 0.453 5 K N 0.784 121.193 120.400 0.016 0.000 2.209 5 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 5 K C 2.001 178.603 176.600 0.004 0.000 1.048 5 K CA 0.630 56.922 56.287 0.009 0.000 0.940 5 K CB -0.470 32.037 32.500 0.012 0.000 0.729 5 K HN 0.066 nan 8.250 nan 0.000 0.451 6 L N 0.759 121.986 121.223 0.007 0.000 2.209 6 L HA 0.119 4.458 4.340 -0.001 0.000 0.207 6 L C 1.614 178.478 176.870 -0.011 0.000 1.094 6 L CA 1.554 56.394 54.840 -0.000 0.000 0.790 6 L CB -0.154 41.908 42.059 0.005 0.000 0.932 6 L HN -0.059 nan 8.230 nan 0.000 0.447 7 K N -0.374 120.021 120.400 -0.008 0.000 2.148 7 K HA 0.032 4.351 4.320 -0.001 0.000 0.204 7 K C 1.933 178.517 176.600 -0.027 0.000 1.050 7 K CA 1.191 57.468 56.287 -0.017 0.000 0.942 7 K CB -0.210 32.284 32.500 -0.010 0.000 0.724 7 K HN 0.443 nan 8.250 nan 0.000 0.446 8 A N 0.163 122.970 122.820 -0.021 0.000 2.132 8 A HA 0.175 4.495 4.320 -0.001 0.000 0.213 8 A C 2.036 179.600 177.584 -0.034 0.000 1.154 8 A CA 0.995 53.017 52.037 -0.026 0.000 0.753 8 A CB -0.170 18.820 19.000 -0.016 0.000 0.826 8 A HN 0.264 nan 8.150 nan 0.000 0.469 9 A N -0.365 122.436 122.820 -0.031 0.000 2.072 9 A HA 0.358 4.678 4.320 -0.001 0.000 0.216 9 A C 0.939 178.492 177.584 -0.052 0.000 1.156 9 A CA 0.056 52.074 52.037 -0.032 0.000 0.701 9 A CB -0.331 18.656 19.000 -0.020 0.000 0.816 9 A HN 0.428 nan 8.150 nan 0.000 0.458 10 L N 0.671 121.855 121.223 -0.065 0.000 2.439 10 L HA 0.241 4.581 4.340 -0.001 0.000 0.269 10 L C -2.061 174.708 176.870 -0.169 0.000 1.179 10 L CA -1.861 52.917 54.840 -0.103 0.000 0.828 10 L CB 0.305 42.312 42.059 -0.088 0.000 1.106 10 L HN 0.076 nan 8.230 nan 0.000 0.467 11 P HA 0.064 nan 4.420 nan 0.000 0.286 11 P C 0.360 177.400 177.300 -0.433 0.000 1.293 11 P CA -0.495 62.328 63.100 -0.462 0.000 0.770 11 P CB 0.654 31.784 31.700 -0.949 0.000 1.206 12 E N -0.414 119.550 120.200 -0.394 0.000 2.051 12 E HA -0.119 4.231 4.350 -0.001 0.000 0.189 12 E C 2.005 178.514 176.600 -0.152 0.000 0.979 12 E CA 1.377 57.659 56.400 -0.197 0.000 0.803 12 E CB -0.773 28.879 29.700 -0.080 0.000 0.761 12 E HN 0.532 nan 8.360 nan 0.000 0.451 13 Y N -0.219 120.080 120.300 -0.002 0.000 2.256 13 Y HA 0.053 4.603 4.550 -0.000 0.000 0.288 13 Y C 1.758 177.656 175.900 -0.003 0.000 1.155 13 Y CA 0.785 58.883 58.100 -0.002 0.000 1.203 13 Y CB -1.148 37.311 38.460 -0.003 0.000 0.980 13 Y HN -0.067 nan 8.280 nan 0.000 0.530 14 A N 2.099 124.856 122.820 -0.105 0.000 2.268 14 A HA 0.011 4.331 4.320 -0.001 0.000 0.221 14 A C 2.164 179.736 177.584 -0.021 0.000 1.287 14 A CA 0.315 52.360 52.037 0.012 0.000 0.902 14 A CB -0.800 18.148 19.000 -0.086 0.000 0.877 14 A HN 0.433 nan 8.150 nan 0.000 0.487 15 K N 0.844 121.235 120.400 -0.014 0.000 2.089 15 K HA -0.239 4.081 4.320 -0.001 0.000 0.210 15 K C 0.830 177.430 176.600 -0.000 0.000 1.048 15 K CA 2.119 58.399 56.287 -0.013 0.000 0.926 15 K CB -0.281 32.222 32.500 0.005 0.000 0.714 15 K HN 0.557 nan 8.250 nan 0.000 0.448 16 D N 0.618 121.028 120.400 0.017 0.000 2.144 16 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 16 D C 2.032 178.333 176.300 0.002 0.000 0.978 16 D CA 0.887 54.894 54.000 0.012 0.000 0.833 16 D CB 0.020 40.832 40.800 0.020 0.000 0.961 16 D HN 0.209 nan 8.370 nan 0.000 0.470 17 I N 1.781 122.353 120.570 0.003 0.000 2.226 17 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 17 I C 2.212 178.318 176.117 -0.018 0.000 1.100 17 I CA 0.993 62.289 61.300 -0.008 0.000 1.374 17 I CB -0.993 37.004 38.000 -0.004 0.000 1.057 17 I HN -0.005 nan 8.210 nan 0.000 0.413 18 K N 1.041 121.428 120.400 -0.021 0.000 2.000 18 K HA -0.188 4.131 4.320 -0.001 0.000 0.218 18 K C 2.159 178.748 176.600 -0.019 0.000 1.053 18 K CA 1.484 57.757 56.287 -0.024 0.000 0.946 18 K CB -0.566 31.916 32.500 -0.030 0.000 0.723 18 K HN 0.279 nan 8.250 nan 0.000 0.446 19 L N 1.088 122.303 121.223 -0.014 0.000 2.187 19 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 19 L C 1.857 178.718 176.870 -0.015 0.000 1.100 19 L CA 1.384 56.218 54.840 -0.010 0.000 0.765 19 L CB -0.803 41.253 42.059 -0.005 0.000 0.904 19 L HN 0.321 nan 8.230 nan 0.000 0.437 20 N N 0.012 118.700 118.700 -0.019 0.000 2.109 20 N HA -0.166 4.573 4.740 -0.001 0.000 0.188 20 N C 1.802 177.288 175.510 -0.041 0.000 1.034 20 N CA 0.607 53.639 53.050 -0.029 0.000 0.846 20 N CB -0.137 38.333 38.487 -0.029 0.000 1.010 20 N HN 0.103 nan 8.380 nan 0.000 0.425 21 L N 1.041 122.239 121.223 -0.040 0.000 2.093 21 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 21 L C 2.347 179.190 176.870 -0.045 0.000 1.085 21 L CA 1.454 56.264 54.840 -0.051 0.000 0.755 21 L CB -0.838 41.197 42.059 -0.041 0.000 0.904 21 L HN 0.085 nan 8.230 nan 0.000 0.435 22 S N -1.996 113.688 115.700 -0.027 0.000 2.368 22 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 22 S C 2.252 176.841 174.600 -0.019 0.000 1.030 22 S CA 1.700 59.891 58.200 -0.015 0.000 0.999 22 S CB -0.486 62.710 63.200 -0.007 0.000 0.844 22 S HN 0.614 nan 8.310 nan 0.000 0.459 23 S N 0.407 116.093 115.700 -0.025 0.000 2.357 23 S HA 0.043 4.513 4.470 -0.001 0.000 0.221 23 S C 1.845 176.418 174.600 -0.044 0.000 1.031 23 S CA 0.928 59.114 58.200 -0.024 0.000 0.982 23 S CB -0.528 62.660 63.200 -0.019 0.000 0.853 23 S HN 0.545 nan 8.310 nan 0.000 0.458 24 I N 1.856 122.385 120.570 -0.068 0.000 2.361 24 I HA -0.114 4.056 4.170 -0.001 0.000 0.251 24 I C 2.131 178.156 176.117 -0.153 0.000 1.133 24 I CA 1.462 62.696 61.300 -0.109 0.000 1.413 24 I CB -1.617 36.306 38.000 -0.128 0.000 1.073 24 I HN 0.324 nan 8.210 nan 0.000 0.424 25 T N 2.130 116.608 114.554 -0.127 0.000 2.569 25 T HA -0.208 4.142 4.350 -0.001 0.000 0.263 25 T C 1.056 175.709 174.700 -0.079 0.000 1.074 25 T CA 1.515 63.533 62.100 -0.136 0.000 1.176 25 T CB -0.332 68.518 68.868 -0.030 0.000 0.863 25 T HN 0.416 nan 8.240 nan 0.000 0.410 26 R N 2.202 122.696 120.500 -0.010 0.000 4.886 26 R HA 0.384 4.723 4.340 -0.001 0.000 0.181 26 R C 0.169 176.474 176.300 0.007 0.000 1.989 26 R CA -0.066 56.050 56.100 0.028 0.000 1.623 26 R CB -0.540 29.782 30.300 0.036 0.000 1.383 26 R HN 0.118 nan 8.270 nan 0.000 0.847 27 S N -0.059 115.627 115.700 -0.023 0.000 2.610 27 S HA 0.262 4.731 4.470 -0.001 0.000 0.273 27 S C 0.987 175.598 174.600 0.018 0.000 1.274 27 S CA -0.190 57.995 58.200 -0.024 0.000 1.023 27 S CB 1.319 64.472 63.200 -0.080 0.000 0.962 27 S HN 0.592 nan 8.310 nan 0.000 0.523 28 S N 2.944 118.656 115.700 0.021 0.000 2.613 28 S HA 0.039 4.508 4.470 -0.001 0.000 0.235 28 S C 1.653 176.271 174.600 0.030 0.000 1.073 28 S CA 0.611 58.832 58.200 0.035 0.000 0.899 28 S CB -0.757 62.461 63.200 0.031 0.000 0.818 28 S HN 0.538 nan 8.310 nan 0.000 0.484 29 V N 2.786 122.712 119.914 0.020 0.000 2.231 29 V HA -0.080 4.040 4.120 -0.001 0.000 0.250 29 V C 1.589 177.694 176.094 0.018 0.000 1.058 29 V CA 1.637 63.949 62.300 0.020 0.000 1.022 29 V CB -0.932 30.904 31.823 0.022 0.000 0.640 29 V HN 0.470 nan 8.190 nan 0.000 0.445 30 L N -0.515 120.715 121.223 0.011 0.000 2.400 30 L HA 0.359 4.699 4.340 -0.001 0.000 0.264 30 L C 0.660 177.568 176.870 0.064 0.000 1.061 30 L CA -0.688 54.165 54.840 0.023 0.000 0.799 30 L CB 0.526 42.587 42.059 0.004 0.000 1.240 30 L HN 0.141 nan 8.230 nan 0.000 0.461 31 D N -0.452 120.005 120.400 0.095 0.000 2.058 31 D HA -0.076 4.563 4.640 -0.001 0.000 0.258 31 D C 0.609 177.060 176.300 0.252 0.000 1.192 31 D CA 0.288 54.375 54.000 0.145 0.000 0.967 31 D CB 0.379 41.264 40.800 0.143 0.000 1.217 31 D HN 0.518 nan 8.370 nan 0.000 0.515 32 Q N -0.743 119.234 119.800 0.295 0.000 2.462 32 Q HA 0.013 4.353 4.340 -0.001 0.000 0.224 32 Q C 1.651 177.956 176.000 0.508 0.000 0.911 32 Q CA 0.082 56.136 55.803 0.418 0.000 0.925 32 Q CB 0.353 29.195 28.738 0.173 0.000 1.063 32 Q HN 0.398 nan 8.270 nan 0.000 0.572 33 E N 0.313 120.725 120.200 0.354 0.000 2.051 33 E HA -0.186 4.164 4.350 -0.001 0.000 0.189 33 E C 1.832 178.762 176.600 0.549 0.000 0.979 33 E CA 0.795 57.442 56.400 0.412 0.000 0.803 33 E CB 0.172 30.066 29.700 0.323 0.000 0.761 33 E HN 0.331 nan 8.360 nan 0.000 0.451 34 Q N 0.783 120.819 119.800 0.394 0.000 1.921 34 Q HA -0.188 4.152 4.340 -0.001 0.000 0.208 34 Q C 2.447 178.669 176.000 0.371 0.000 0.994 34 Q CA 1.693 57.713 55.803 0.361 0.000 0.857 34 Q CB -0.354 28.467 28.738 0.138 0.000 0.925 34 Q HN 0.341 nan 8.270 nan 0.000 0.421 35 L N -0.220 121.098 121.223 0.159 0.000 2.137 35 L HA -0.241 4.098 4.340 -0.001 0.000 0.213 35 L C 1.943 178.636 176.870 -0.295 0.000 1.085 35 L CA 1.337 56.100 54.840 -0.128 0.000 0.760 35 L CB -0.232 41.607 42.059 -0.367 0.000 0.893 35 L HN 0.545 nan 8.230 nan 0.000 0.434 36 W N -0.757 120.579 121.300 0.060 0.000 2.640 36 W HA 0.044 4.704 4.660 0.000 0.000 0.268 36 W C 2.190 178.628 176.519 -0.135 0.000 1.263 36 W CA 0.893 58.226 57.345 -0.020 0.000 1.344 36 W CB -0.451 29.006 29.460 -0.006 0.000 1.093 36 W HN 0.250 nan 8.180 nan 0.000 0.603 37 G N 0.059 108.837 108.800 -0.037 0.000 2.408 37 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.215 37 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.215 37 G C 1.492 175.851 174.900 -0.901 0.000 1.156 37 G CA 1.475 45.957 45.100 -1.029 0.000 0.793 37 G HN 0.076 nan 8.290 nan 0.000 0.535 38 T N 1.730 116.166 114.554 -0.197 0.000 2.622 38 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 38 T C 2.410 177.037 174.700 -0.122 0.000 1.047 38 T CA 1.025 63.149 62.100 0.040 0.000 1.159 38 T CB -0.331 68.629 68.868 0.153 0.000 0.863 38 T HN 0.110 nan 8.240 nan 0.000 0.422 39 L N 0.231 121.344 121.223 -0.182 0.000 2.013 39 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 39 L C 2.537 179.319 176.870 -0.148 0.000 1.073 39 L CA 1.134 55.850 54.840 -0.206 0.000 0.753 39 L CB -0.612 41.229 42.059 -0.363 0.000 0.890 39 L HN 0.233 nan 8.230 nan 0.000 0.432 40 L N -0.013 121.115 121.223 -0.158 0.000 2.027 40 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 40 L C 2.621 179.395 176.870 -0.159 0.000 1.074 40 L CA 2.057 56.816 54.840 -0.135 0.000 0.745 40 L CB -0.690 41.277 42.059 -0.153 0.000 0.898 40 L HN 0.134 nan 8.230 nan 0.000 0.433 41 A N -1.473 121.204 122.820 -0.239 0.000 1.902 41 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 41 A C 2.383 179.903 177.584 -0.107 0.000 1.181 41 A CA 1.940 53.869 52.037 -0.179 0.000 0.623 41 A CB -0.976 17.900 19.000 -0.206 0.000 0.818 41 A HN 0.527 nan 8.150 nan 0.000 0.443 42 S N -0.142 115.499 115.700 -0.098 0.000 2.368 42 S HA -0.065 4.405 4.470 -0.001 0.000 0.225 42 S C 2.331 176.892 174.600 -0.065 0.000 1.030 42 S CA 1.232 59.387 58.200 -0.074 0.000 0.999 42 S CB -0.497 62.659 63.200 -0.074 0.000 0.844 42 S HN 0.803 nan 8.310 nan 0.000 0.459 43 A N 1.659 124.439 122.820 -0.067 0.000 1.883 43 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 43 A C 2.374 179.935 177.584 -0.039 0.000 1.186 43 A CA 1.851 53.859 52.037 -0.048 0.000 0.624 43 A CB -1.184 17.792 19.000 -0.040 0.000 0.822 43 A HN 0.527 nan 8.150 nan 0.000 0.444 44 A N -0.191 122.602 122.820 -0.046 0.000 1.908 44 A HA 0.120 4.440 4.320 -0.001 0.000 0.218 44 A C 2.488 180.053 177.584 -0.031 0.000 1.181 44 A CA 2.205 54.221 52.037 -0.035 0.000 0.627 44 A CB -1.012 17.964 19.000 -0.040 0.000 0.818 44 A HN 1.140 nan 8.150 nan 0.000 0.445 45 A N -0.375 122.421 122.820 -0.040 0.000 2.015 45 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 45 A C 2.310 179.876 177.584 -0.030 0.000 1.163 45 A CA 2.238 54.254 52.037 -0.036 0.000 0.646 45 A CB -1.253 17.719 19.000 -0.046 0.000 0.806 45 A HN 0.823 nan 8.150 nan 0.000 0.448 46 T N -5.178 109.358 114.554 -0.031 0.000 3.072 46 T HA 0.035 4.385 4.350 -0.001 0.000 0.266 46 T C 1.127 175.817 174.700 -0.017 0.000 1.127 46 T CA 0.968 63.054 62.100 -0.025 0.000 1.107 46 T CB -0.141 68.712 68.868 -0.025 0.000 0.910 46 T HN 0.358 nan 8.240 nan 0.000 0.513 47 R N 0.245 120.736 120.500 -0.016 0.000 3.977 47 R HA -0.165 4.175 4.340 -0.001 0.000 0.428 47 R C -0.195 176.100 176.300 -0.008 0.000 1.079 47 R CA 0.944 57.037 56.100 -0.011 0.000 1.269 47 R CB -2.868 27.427 30.300 -0.008 0.000 1.856 47 R HN 0.754 nan 8.270 nan 0.000 0.551 48 N N 0.391 119.085 118.700 -0.009 0.000 2.420 48 N HA 0.155 4.894 4.740 -0.001 0.000 0.262 48 N C -1.535 173.972 175.510 -0.005 0.000 1.144 48 N CA -1.419 51.628 53.050 -0.005 0.000 0.952 48 N CB 1.013 39.496 38.487 -0.006 0.000 1.081 48 N HN -0.138 nan 8.380 nan 0.000 0.480 49 P HA -0.210 nan 4.420 nan 0.000 0.214 49 P C 0.939 178.239 177.300 -0.000 0.000 1.169 49 P CA 1.340 64.440 63.100 -0.001 0.000 0.908 49 P CB 0.205 31.905 31.700 0.000 0.000 0.791 50 Q N -0.683 119.117 119.800 0.000 0.000 2.077 50 Q HA -0.141 4.198 4.340 -0.001 0.000 0.206 50 Q C 2.122 178.123 176.000 0.001 0.000 0.989 50 Q CA 1.541 57.345 55.803 0.001 0.000 0.853 50 Q CB -1.566 27.172 28.738 0.001 0.000 0.907 50 Q HN 0.096 nan 8.270 nan 0.000 0.418 51 V N 0.315 120.228 119.914 -0.002 0.000 2.427 51 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 51 V C 2.099 178.191 176.094 -0.002 0.000 1.051 51 V CA 1.413 63.711 62.300 -0.004 0.000 1.048 51 V CB -0.615 31.202 31.823 -0.011 0.000 0.666 51 V HN 0.380 nan 8.190 nan 0.000 0.456 52 L N 0.203 121.424 121.223 -0.005 0.000 2.012 52 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 52 L C 2.609 179.482 176.870 0.005 0.000 1.073 52 L CA 1.955 56.792 54.840 -0.005 0.000 0.748 52 L CB -0.530 41.525 42.059 -0.006 0.000 0.891 52 L HN 0.361 nan 8.230 nan 0.000 0.431 53 A N -0.112 122.712 122.820 0.007 0.000 1.865 53 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 53 A C 1.824 179.419 177.584 0.019 0.000 1.191 53 A CA 2.081 54.125 52.037 0.011 0.000 0.623 53 A CB -0.733 18.272 19.000 0.008 0.000 0.826 53 A HN 0.515 nan 8.150 nan 0.000 0.444 54 D N -0.169 120.243 120.400 0.020 0.000 2.097 54 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 54 D C 1.721 178.053 176.300 0.053 0.000 0.989 54 D CA 1.186 55.205 54.000 0.031 0.000 0.827 54 D CB -0.409 40.406 40.800 0.025 0.000 0.966 54 D HN 0.373 nan 8.370 nan 0.000 0.456 55 I N 1.000 121.600 120.570 0.050 0.000 2.315 55 I HA -0.068 4.102 4.170 -0.001 0.000 0.248 55 I C 2.521 178.698 176.117 0.101 0.000 1.117 55 I CA 1.056 62.405 61.300 0.083 0.000 1.404 55 I CB -0.968 37.054 38.000 0.037 0.000 1.071 55 I HN -0.002 nan 8.210 nan 0.000 0.419 56 G N 0.108 108.940 108.800 0.054 0.000 2.421 56 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 56 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 56 G C 1.868 176.792 174.900 0.040 0.000 1.171 56 G CA 0.888 46.013 45.100 0.041 0.000 0.775 56 G HN 0.493 nan 8.290 nan 0.000 0.543 57 A N 0.871 123.711 122.820 0.034 0.000 1.892 57 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 57 A C 2.203 179.799 177.584 0.020 0.000 1.188 57 A CA 2.431 54.479 52.037 0.018 0.000 0.631 57 A CB -0.475 18.535 19.000 0.018 0.000 0.822 57 A HN 0.442 nan 8.150 nan 0.000 0.447 58 E N -0.273 119.971 120.200 0.073 0.000 2.158 58 E HA 0.092 4.441 4.350 -0.001 0.000 0.191 58 E C 1.988 178.653 176.600 0.108 0.000 0.982 58 E CA 1.235 57.701 56.400 0.109 0.000 0.823 58 E CB -0.416 29.427 29.700 0.238 0.000 0.766 58 E HN 0.473 nan 8.360 nan 0.000 0.468 59 A N 0.280 123.199 122.820 0.166 0.000 1.842 59 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 59 A C 1.826 179.407 177.584 -0.004 0.000 1.206 59 A CA 2.162 54.301 52.037 0.169 0.000 0.630 59 A CB -1.716 17.372 19.000 0.147 0.000 0.839 59 A HN 0.428 nan 8.150 nan 0.000 0.447 60 T N -2.295 112.237 114.554 -0.036 0.000 4.216 60 T HA 0.284 4.633 4.350 -0.001 0.000 0.221 60 T C 0.133 174.738 174.700 -0.158 0.000 0.939 60 T CA 0.741 62.789 62.100 -0.087 0.000 1.218 60 T CB 0.206 69.033 68.868 -0.068 0.000 1.266 60 T HN 0.522 nan 8.240 nan 0.000 0.917 61 D N -0.035 120.210 120.400 -0.258 0.000 1.638 61 D HA -0.098 4.542 4.640 -0.001 0.000 0.722 61 D C 0.750 176.678 176.300 -0.619 0.000 0.662 61 D CA -0.133 53.600 54.000 -0.446 0.000 1.220 61 D CB 0.167 40.622 40.800 -0.575 0.000 1.303 61 D HN 0.649 nan 8.370 nan 0.000 0.452 62 H N 0.054 118.916 119.070 -0.348 0.000 2.986 62 H HA 0.373 4.929 4.556 -0.000 0.000 0.267 62 H C 0.362 175.588 175.328 -0.171 0.000 1.072 62 H CA 0.190 56.002 56.048 -0.393 0.000 1.202 62 H CB 1.930 31.150 29.762 -0.903 0.000 1.535 62 H HN 0.062 nan 8.280 nan 0.000 0.522 63 L N 1.781 122.990 121.223 -0.024 0.000 2.362 63 L HA 0.304 4.644 4.340 -0.001 0.000 0.271 63 L C 0.442 177.301 176.870 -0.019 0.000 1.002 63 L CA -0.956 53.902 54.840 0.031 0.000 0.818 63 L CB 2.214 44.299 42.059 0.043 0.000 1.298 63 L HN 0.018 nan 8.230 nan 0.000 0.420 64 S N 1.080 116.786 115.700 0.009 0.000 2.601 64 S HA 0.412 4.882 4.470 -0.001 0.000 0.271 64 S C 1.142 175.699 174.600 -0.073 0.000 1.305 64 S CA -0.080 58.106 58.200 -0.022 0.000 1.022 64 S CB 1.733 64.941 63.200 0.013 0.000 0.940 64 S HN 0.739 nan 8.310 nan 0.000 0.525 65 A N 2.617 125.360 122.820 -0.128 0.000 1.917 65 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 65 A C 2.411 179.793 177.584 -0.336 0.000 1.182 65 A CA 2.155 54.016 52.037 -0.294 0.000 0.633 65 A CB -1.726 17.129 19.000 -0.242 0.000 0.819 65 A HN 1.452 nan 8.150 nan 0.000 0.448 66 A N -0.497 122.266 122.820 -0.094 0.000 1.933 66 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 66 A C 2.476 180.118 177.584 0.096 0.000 1.175 66 A CA 2.145 54.205 52.037 0.038 0.000 0.628 66 A CB -0.897 18.144 19.000 0.069 0.000 0.814 66 A HN 1.050 nan 8.150 nan 0.000 0.444 67 A N -0.158 122.711 122.820 0.082 0.000 1.854 67 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 67 A C 2.247 179.843 177.584 0.019 0.000 1.192 67 A CA 1.574 53.712 52.037 0.168 0.000 0.611 67 A CB -0.575 18.548 19.000 0.205 0.000 0.832 67 A HN 0.548 nan 8.150 nan 0.000 0.442 68 R N -0.758 119.699 120.500 -0.071 0.000 2.103 68 R HA -0.239 4.100 4.340 -0.001 0.000 0.242 68 R C 1.934 178.237 176.300 0.005 0.000 1.142 68 R CA 2.171 58.209 56.100 -0.103 0.000 0.960 68 R CB -0.617 29.610 30.300 -0.121 0.000 0.858 68 R HN 0.796 nan 8.270 nan 0.000 0.439 69 H N -0.787 118.291 119.070 0.013 0.000 2.389 69 H HA -0.042 4.513 4.556 -0.001 0.000 0.299 69 H C 2.120 177.502 175.328 0.090 0.000 1.081 69 H CA 0.781 56.853 56.048 0.040 0.000 1.345 69 H CB 0.094 29.886 29.762 0.050 0.000 1.393 69 H HN 0.454 nan 8.280 nan 0.000 0.520 70 A N 1.153 124.141 122.820 0.280 0.000 1.873 70 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 70 A C 2.546 180.351 177.584 0.368 0.000 1.186 70 A CA 1.311 53.603 52.037 0.424 0.000 0.616 70 A CB -0.871 18.498 19.000 0.614 0.000 0.823 70 A HN 0.453 nan 8.150 nan 0.000 0.442 71 A N -0.312 122.478 122.820 -0.050 0.000 1.933 71 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 71 A C 2.127 179.643 177.584 -0.114 0.000 1.175 71 A CA 1.480 53.317 52.037 -0.334 0.000 0.628 71 A CB -0.558 17.936 19.000 -0.845 0.000 0.814 71 A HN 0.476 nan 8.150 nan 0.000 0.444 72 L N -1.044 120.162 121.223 -0.029 0.000 2.156 72 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 72 L C 2.718 179.622 176.870 0.057 0.000 1.095 72 L CA 0.844 55.689 54.840 0.009 0.000 0.770 72 L CB -0.630 41.451 42.059 0.037 0.000 0.914 72 L HN 0.490 nan 8.230 nan 0.000 0.439 73 G N -0.381 108.502 108.800 0.138 0.000 2.421 73 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.217 73 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.217 73 G C 1.791 176.815 174.900 0.207 0.000 1.143 73 G CA 0.700 45.912 45.100 0.187 0.000 0.784 73 G HN 0.419 nan 8.290 nan 0.000 0.541 74 A N 1.320 124.235 122.820 0.159 0.000 1.877 74 A HA 0.281 4.600 4.320 -0.001 0.000 0.216 74 A C 2.806 180.350 177.584 -0.067 0.000 1.186 74 A CA 2.200 54.169 52.037 -0.114 0.000 0.620 74 A CB -0.801 17.928 19.000 -0.451 0.000 0.822 74 A HN 0.706 nan 8.150 nan 0.000 0.443 75 A N -0.171 122.623 122.820 -0.043 0.000 1.902 75 A HA 0.170 4.490 4.320 -0.001 0.000 0.217 75 A C 2.507 180.091 177.584 -0.001 0.000 1.181 75 A CA 2.111 54.127 52.037 -0.035 0.000 0.623 75 A CB -1.011 17.966 19.000 -0.040 0.000 0.818 75 A HN 1.026 nan 8.150 nan 0.000 0.443 76 A N -0.452 122.382 122.820 0.022 0.000 1.877 76 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 76 A C 2.132 179.746 177.584 0.050 0.000 1.186 76 A CA 1.743 53.801 52.037 0.034 0.000 0.620 76 A CB -0.562 18.463 19.000 0.042 0.000 0.822 76 A HN 0.570 nan 8.150 nan 0.000 0.443 77 I N -1.082 119.536 120.570 0.080 0.000 2.353 77 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 77 I C 2.205 178.379 176.117 0.096 0.000 1.119 77 I CA 1.227 62.589 61.300 0.104 0.000 1.417 77 I CB -0.172 37.931 38.000 0.172 0.000 1.078 77 I HN 0.192 nan 8.210 nan 0.000 0.421 78 M N 0.126 119.762 119.600 0.060 0.000 2.213 78 M HA -0.059 4.421 4.480 -0.001 0.000 0.263 78 M C 2.325 178.661 176.300 0.060 0.000 1.062 78 M CA 1.452 56.787 55.300 0.059 0.000 1.105 78 M CB -2.112 30.479 32.600 -0.017 0.000 1.385 78 M HN 0.389 nan 8.290 nan 0.000 0.417 79 G N -0.036 108.786 108.800 0.037 0.000 2.450 79 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 79 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 79 G C 1.632 176.557 174.900 0.041 0.000 1.130 79 G CA 1.071 46.188 45.100 0.029 0.000 0.760 79 G HN 0.484 nan 8.290 nan 0.000 0.557 80 M N 0.181 119.812 119.600 0.052 0.000 2.191 80 M HA 0.071 4.550 4.480 -0.001 0.000 0.262 80 M C 2.279 178.624 176.300 0.076 0.000 1.083 80 M CA 1.304 56.631 55.300 0.045 0.000 1.154 80 M CB -0.128 32.488 32.600 0.026 0.000 1.344 80 M HN 0.045 nan 8.290 nan 0.000 0.431 81 N N 1.473 120.254 118.700 0.136 0.000 2.120 81 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 81 N C 1.199 176.901 175.510 0.320 0.000 1.024 81 N CA 1.883 55.099 53.050 0.275 0.000 0.852 81 N CB -0.965 37.797 38.487 0.457 0.000 1.003 81 N HN 0.570 nan 8.380 nan 0.000 0.424 82 N N -0.132 118.686 118.700 0.197 0.000 2.205 82 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 82 N C 1.553 177.097 175.510 0.057 0.000 1.015 82 N CA 0.726 53.853 53.050 0.128 0.000 0.862 82 N CB 0.124 38.645 38.487 0.056 0.000 0.986 82 N HN 0.006 nan 8.380 nan 0.000 0.429 83 V N 0.492 120.432 119.914 0.044 0.000 2.302 83 V HA -0.151 3.969 4.120 -0.001 0.000 0.243 83 V C 1.744 177.808 176.094 -0.050 0.000 1.036 83 V CA 1.203 63.495 62.300 -0.013 0.000 1.020 83 V CB -0.661 31.166 31.823 0.007 0.000 0.657 83 V HN 0.229 nan 8.190 nan 0.000 0.453 84 F N 0.716 120.562 119.950 -0.174 0.000 2.026 84 F HA -0.271 4.256 4.527 -0.000 0.000 0.296 84 F C 2.357 177.971 175.800 -0.310 0.000 1.133 84 F CA 1.992 59.817 58.000 -0.291 0.000 1.188 84 F CB -0.676 38.049 39.000 -0.459 0.000 0.968 84 F HN 0.170 nan 8.300 nan 0.000 0.476 85 Y N 0.369 120.655 120.300 -0.022 0.000 2.207 85 Y HA -0.225 4.324 4.550 -0.001 0.000 0.287 85 Y C 2.790 178.507 175.900 -0.306 0.000 1.156 85 Y CA 1.919 59.921 58.100 -0.162 0.000 1.182 85 Y CB -1.021 37.460 38.460 0.035 0.000 0.979 85 Y HN 0.101 nan 8.280 nan 0.000 0.521 86 R N 0.073 120.454 120.500 -0.198 0.000 2.073 86 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 86 R C 2.586 178.423 176.300 -0.772 0.000 1.134 86 R CA 1.401 57.212 56.100 -0.483 0.000 0.952 86 R CB -0.843 29.176 30.300 -0.470 0.000 0.850 86 R HN 0.434 nan 8.270 nan 0.000 0.433 87 G N 0.390 108.855 108.800 -0.559 0.000 2.446 87 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 87 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 87 G C 1.533 176.230 174.900 -0.338 0.000 1.168 87 G CA 0.662 45.522 45.100 -0.400 0.000 0.771 87 G HN 0.302 nan 8.290 nan 0.000 0.551 88 R N 0.044 120.252 120.500 -0.487 0.000 2.120 88 R HA -0.042 4.297 4.340 -0.001 0.000 0.234 88 R C 2.779 178.983 176.300 -0.160 0.000 1.123 88 R CA 1.177 57.039 56.100 -0.397 0.000 0.975 88 R CB -0.435 29.513 30.300 -0.588 0.000 0.866 88 R HN 0.372 nan 8.270 nan 0.000 0.446 89 G N -0.530 108.173 108.800 -0.162 0.000 2.448 89 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 89 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 89 G C 1.003 175.972 174.900 0.115 0.000 1.135 89 G CA 0.077 45.155 45.100 -0.036 0.000 0.784 89 G HN 0.187 nan 8.290 nan 0.000 0.543 90 F N 0.818 120.731 119.950 -0.061 0.000 2.293 90 F HA 0.200 4.727 4.527 -0.001 0.000 0.300 90 F C 2.365 178.142 175.800 -0.038 0.000 1.086 90 F CA -0.009 57.962 58.000 -0.049 0.000 1.375 90 F CB -0.436 38.525 39.000 -0.066 0.000 1.045 90 F HN 0.055 nan 8.300 nan 0.000 0.516 91 L N -0.227 121.082 121.223 0.144 0.000 2.599 91 L HA -0.019 4.321 4.340 -0.001 0.000 0.230 91 L C 0.125 177.073 176.870 0.131 0.000 1.141 91 L CA 0.371 55.275 54.840 0.106 0.000 0.877 91 L CB -0.769 41.312 42.059 0.035 0.000 1.009 91 L HN 0.159 nan 8.230 nan 0.000 0.447 92 E N -0.201 120.066 120.200 0.111 0.000 2.246 92 E HA -0.246 4.104 4.350 -0.001 0.000 0.211 92 E C 1.195 177.848 176.600 0.089 0.000 1.278 92 E CA 0.121 56.575 56.400 0.091 0.000 0.694 92 E CB -1.733 28.012 29.700 0.075 0.000 1.166 92 E HN 0.632 nan 8.360 nan 0.000 0.370 93 G N 0.590 109.444 108.800 0.090 0.000 2.230 93 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.270 93 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.270 93 G C 0.958 175.923 174.900 0.109 0.000 0.987 93 G CA 1.042 46.196 45.100 0.091 0.000 0.664 93 G HN 0.497 nan 8.290 nan 0.000 0.539 94 R N -1.342 119.240 120.500 0.137 0.000 2.355 94 R HA -0.037 4.302 4.340 -0.001 0.000 0.219 94 R C 1.158 177.464 176.300 0.011 0.000 1.107 94 R CA 1.442 57.593 56.100 0.084 0.000 1.021 94 R CB -0.179 30.192 30.300 0.118 0.000 0.852 94 R HN 0.630 nan 8.270 nan 0.000 0.475 95 Y N -2.143 118.163 120.300 0.010 0.000 2.610 95 Y HA 0.115 4.664 4.550 -0.000 0.000 0.254 95 Y C 0.803 176.724 175.900 0.034 0.000 1.110 95 Y CA -0.767 57.343 58.100 0.017 0.000 1.238 95 Y CB 0.527 38.985 38.460 -0.004 0.000 1.322 95 Y HN -0.113 nan 8.280 nan 0.000 0.547 96 D N 0.756 121.257 120.400 0.168 0.000 2.369 96 D HA -0.181 4.459 4.640 -0.001 0.000 0.213 96 D C 0.296 176.677 176.300 0.136 0.000 0.982 96 D CA 1.662 55.743 54.000 0.135 0.000 0.931 96 D CB 0.125 40.983 40.800 0.097 0.000 0.889 96 D HN 0.193 nan 8.370 nan 0.000 0.487 97 D N -0.687 119.785 120.400 0.119 0.000 2.846 97 D HA 0.041 4.680 4.640 -0.001 0.000 0.279 97 D C -0.075 176.279 176.300 0.090 0.000 1.222 97 D CA -0.192 53.869 54.000 0.102 0.000 0.769 97 D CB 0.315 41.156 40.800 0.067 0.000 1.299 97 D HN 0.015 nan 8.370 nan 0.000 0.537 98 L N 1.524 122.827 121.223 0.134 0.000 2.731 98 L HA 0.390 4.729 4.340 -0.001 0.000 0.240 98 L C 0.259 177.201 176.870 0.119 0.000 1.120 98 L CA 0.475 55.389 54.840 0.122 0.000 0.913 98 L CB -0.112 42.063 42.059 0.193 0.000 1.213 98 L HN 0.379 nan 8.230 nan 0.000 0.515 99 R N -0.029 120.549 120.500 0.130 0.000 1.609 99 R HA -0.103 4.237 4.340 -0.001 0.000 0.404 99 R C -1.847 174.491 176.300 0.065 0.000 1.220 99 R CA 0.477 56.631 56.100 0.090 0.000 0.839 99 R CB -0.879 29.453 30.300 0.054 0.000 2.757 99 R HN 0.224 nan 8.270 nan 0.000 0.495 100 P HA -0.073 nan 4.420 nan 0.000 0.215 100 P C 0.894 178.061 177.300 -0.221 0.000 1.157 100 P CA 1.740 64.692 63.100 -0.246 0.000 0.868 100 P CB -0.026 31.356 31.700 -0.530 0.000 0.788 101 G N 0.426 109.149 108.800 -0.128 0.000 2.323 101 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.292 101 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.292 101 G C -0.183 174.641 174.900 -0.127 0.000 1.040 101 G CA 0.080 45.126 45.100 -0.091 0.000 0.942 101 G HN 0.364 nan 8.290 nan 0.000 0.506 102 L N -0.282 120.836 121.223 -0.175 0.000 2.319 102 L HA 0.559 4.899 4.340 -0.001 0.000 0.281 102 L C 0.683 177.501 176.870 -0.088 0.000 1.005 102 L CA -1.328 53.410 54.840 -0.170 0.000 0.828 102 L CB 1.432 43.307 42.059 -0.307 0.000 1.227 102 L HN 0.008 nan 8.230 nan 0.000 0.415 103 R N 2.629 123.099 120.500 -0.050 0.000 2.643 103 R HA 0.480 4.820 4.340 -0.001 0.000 0.270 103 R C -0.014 176.291 176.300 0.008 0.000 1.061 103 R CA 0.641 56.731 56.100 -0.016 0.000 1.107 103 R CB 0.753 31.046 30.300 -0.012 0.000 0.999 103 R HN 0.604 nan 8.270 nan 0.000 0.460 104 M N 0.300 119.917 119.600 0.029 0.000 2.033 104 M HA 0.181 4.660 4.480 -0.001 0.000 0.414 104 M C 0.451 176.776 176.300 0.041 0.000 2.177 104 M CA -0.185 55.151 55.300 0.061 0.000 1.407 104 M CB 0.152 32.810 32.600 0.097 0.000 3.038 104 M HN 0.610 nan 8.290 nan 0.000 0.898 105 N N -0.115 118.608 118.700 0.039 0.000 2.886 105 N HA -0.234 4.506 4.740 -0.001 0.000 0.204 105 N C 0.592 176.080 175.510 -0.037 0.000 0.998 105 N CA 1.624 54.676 53.050 0.004 0.000 1.114 105 N CB -1.362 37.123 38.487 -0.003 0.000 0.964 105 N HN 0.624 nan 8.380 nan 0.000 0.581 106 I N 0.744 121.303 120.570 -0.019 0.000 2.335 106 I HA -0.173 3.997 4.170 -0.001 0.000 0.251 106 I C 1.844 177.780 176.117 -0.301 0.000 1.129 106 I CA 1.563 62.805 61.300 -0.097 0.000 1.402 106 I CB -0.146 37.880 38.000 0.044 0.000 1.069 106 I HN 0.388 nan 8.210 nan 0.000 0.424 107 I N 0.805 121.338 120.570 -0.062 0.000 2.202 107 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 107 I C 2.783 178.864 176.117 -0.060 0.000 1.091 107 I CA 1.165 62.486 61.300 0.035 0.000 1.368 107 I CB -0.672 37.482 38.000 0.257 0.000 1.058 107 I HN 0.220 nan 8.210 nan 0.000 0.410 108 A N 0.548 123.348 122.820 -0.034 0.000 1.865 108 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 108 A C 1.209 178.744 177.584 -0.081 0.000 1.191 108 A CA 2.130 54.148 52.037 -0.032 0.000 0.623 108 A CB -0.574 18.416 19.000 -0.017 0.000 0.826 108 A HN 0.541 nan 8.150 nan 0.000 0.444 109 N N -1.477 117.146 118.700 -0.128 0.000 2.558 109 N HA 0.321 5.061 4.740 -0.001 0.000 0.285 109 N C -2.405 172.966 175.510 -0.230 0.000 1.112 109 N CA -1.515 51.449 53.050 -0.144 0.000 0.857 109 N CB 1.924 40.364 38.487 -0.080 0.000 1.376 109 N HN -0.058 nan 8.380 nan 0.000 0.526 110 P HA 0.243 nan 4.420 nan 0.000 0.245 110 P C 0.693 177.904 177.300 -0.148 0.000 1.203 110 P CA 0.910 63.719 63.100 -0.484 0.000 0.792 110 P CB 0.750 31.810 31.700 -1.067 0.000 0.997 111 G N 0.370 109.122 108.800 -0.080 0.000 2.493 111 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.206 111 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.206 111 G C 0.068 174.985 174.900 0.029 0.000 1.109 111 G CA 0.113 45.214 45.100 0.003 0.000 0.689 111 G HN 0.390 nan 8.290 nan 0.000 0.516 112 I N 0.821 121.427 120.570 0.060 0.000 3.204 112 I HA 0.761 4.931 4.170 -0.001 0.000 0.313 112 I C -2.115 174.016 176.117 0.023 0.000 1.082 112 I CA -3.463 57.883 61.300 0.077 0.000 1.033 112 I CB 0.104 38.210 38.000 0.177 0.000 1.304 112 I HN 0.073 nan 8.210 nan 0.000 0.536 113 P HA 0.060 nan 4.420 nan 0.000 0.264 113 P C -0.256 177.014 177.300 -0.049 0.000 1.193 113 P CA -0.011 63.072 63.100 -0.028 0.000 0.763 113 P CB 0.705 32.385 31.700 -0.032 0.000 0.810 114 K N 2.975 123.357 120.400 -0.030 0.000 2.044 114 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 114 K C 1.961 178.543 176.600 -0.030 0.000 1.049 114 K CA 1.985 58.276 56.287 0.007 0.000 0.927 114 K CB -0.674 31.835 32.500 0.016 0.000 0.713 114 K HN 0.508 nan 8.250 nan 0.000 0.443 115 A N 1.041 123.818 122.820 -0.073 0.000 2.292 115 A HA -0.161 4.159 4.320 -0.001 0.000 0.209 115 A C 1.163 178.602 177.584 -0.241 0.000 1.209 115 A CA 1.370 53.337 52.037 -0.116 0.000 0.746 115 A CB -0.646 18.301 19.000 -0.089 0.000 0.764 115 A HN 0.436 nan 8.150 nan 0.000 0.492 116 N N -2.972 115.506 118.700 -0.370 0.000 2.419 116 N HA 0.133 4.873 4.740 -0.001 0.000 0.216 116 N C 1.157 175.914 175.510 -1.255 0.000 1.118 116 N CA 0.198 52.736 53.050 -0.853 0.000 0.850 116 N CB 0.061 38.034 38.487 -0.857 0.000 1.292 116 N HN 0.392 nan 8.380 nan 0.000 0.467 117 F N 2.929 122.464 119.950 -0.691 0.000 2.325 117 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 117 F C 2.187 177.912 175.800 -0.125 0.000 1.090 117 F CA 1.212 59.067 58.000 -0.241 0.000 1.392 117 F CB 0.267 39.254 39.000 -0.022 0.000 1.053 117 F HN -0.080 nan 8.300 nan 0.000 0.521 118 E N 0.075 120.226 120.200 -0.081 0.000 2.112 118 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 118 E C 2.224 178.756 176.600 -0.114 0.000 0.979 118 E CA 0.715 57.081 56.400 -0.055 0.000 0.814 118 E CB -0.659 29.072 29.700 0.052 0.000 0.762 118 E HN 0.400 nan 8.360 nan 0.000 0.460 119 L N 0.329 121.410 121.223 -0.236 0.000 2.046 119 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 119 L C 2.004 178.893 176.870 0.032 0.000 1.077 119 L CA 1.442 56.175 54.840 -0.178 0.000 0.747 119 L CB -0.424 41.444 42.059 -0.319 0.000 0.896 119 L HN 0.146 nan 8.230 nan 0.000 0.432 120 W N -0.833 120.409 121.300 -0.097 0.000 2.409 120 W HA -0.004 4.655 4.660 -0.001 0.000 0.299 120 W C 2.747 179.122 176.519 -0.241 0.000 1.203 120 W CA 0.947 58.197 57.345 -0.159 0.000 1.298 120 W CB -1.649 27.686 29.460 -0.208 0.000 1.127 120 W HN 0.153 nan 8.180 nan 0.000 0.528 121 S N 0.423 116.002 115.700 -0.202 0.000 2.402 121 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 121 S C 1.589 176.053 174.600 -0.227 0.000 1.021 121 S CA 1.307 59.279 58.200 -0.381 0.000 0.974 121 S CB -0.757 61.978 63.200 -0.775 0.000 0.800 121 S HN 0.213 nan 8.310 nan 0.000 0.484 122 F N 2.779 122.595 119.950 -0.224 0.000 2.051 122 F HA -0.142 4.384 4.527 -0.001 0.000 0.296 122 F C 2.379 178.153 175.800 -0.044 0.000 1.122 122 F CA 1.353 59.312 58.000 -0.067 0.000 1.201 122 F CB -0.861 38.129 39.000 -0.017 0.000 0.978 122 F HN 0.174 nan 8.300 nan 0.000 0.472 123 A N -0.039 122.874 122.820 0.155 0.000 1.948 123 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 123 A C 2.242 179.763 177.584 -0.105 0.000 1.177 123 A CA 2.207 54.253 52.037 0.015 0.000 0.636 123 A CB -1.464 17.616 19.000 0.134 0.000 0.815 123 A HN 0.354 nan 8.150 nan 0.000 0.449 124 V N -0.471 119.392 119.914 -0.085 0.000 2.591 124 V HA -0.136 3.984 4.120 -0.001 0.000 0.249 124 V C 2.617 178.646 176.094 -0.108 0.000 1.053 124 V CA 2.015 64.260 62.300 -0.091 0.000 1.068 124 V CB -0.423 31.352 31.823 -0.081 0.000 0.689 124 V HN 0.551 nan 8.190 nan 0.000 0.462 125 S N 0.491 116.108 115.700 -0.139 0.000 2.428 125 S HA -0.054 4.415 4.470 -0.001 0.000 0.230 125 S C 2.189 176.687 174.600 -0.170 0.000 1.014 125 S CA 1.160 59.292 58.200 -0.113 0.000 0.957 125 S CB -0.263 62.903 63.200 -0.056 0.000 0.784 125 S HN 0.632 nan 8.310 nan 0.000 0.499 126 A N 1.463 124.115 122.820 -0.280 0.000 1.930 126 A HA 0.066 4.385 4.320 -0.001 0.000 0.217 126 A C 2.009 179.500 177.584 -0.154 0.000 1.175 126 A CA 0.883 52.756 52.037 -0.273 0.000 0.627 126 A CB -0.530 18.236 19.000 -0.390 0.000 0.815 126 A HN 0.474 nan 8.150 nan 0.000 0.443 127 I N -0.329 120.165 120.570 -0.127 0.000 2.353 127 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 127 I C 1.989 178.070 176.117 -0.060 0.000 1.119 127 I CA 1.479 62.730 61.300 -0.082 0.000 1.417 127 I CB -0.433 37.525 38.000 -0.070 0.000 1.078 127 I HN 0.412 nan 8.210 nan 0.000 0.421 128 N N 0.288 118.953 118.700 -0.058 0.000 2.354 128 N HA 0.017 4.757 4.740 -0.001 0.000 0.179 128 N C 0.958 176.447 175.510 -0.033 0.000 1.021 128 N CA 0.842 53.870 53.050 -0.036 0.000 0.887 128 N CB 0.239 38.711 38.487 -0.024 0.000 0.974 128 N HN 0.402 nan 8.380 nan 0.000 0.437 129 G N 0.681 109.450 108.800 -0.051 0.000 2.255 129 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.239 129 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.239 129 G C -0.442 174.434 174.900 -0.040 0.000 1.083 129 G CA -0.248 44.826 45.100 -0.043 0.000 0.826 129 G HN 0.426 nan 8.290 nan 0.000 0.493 130 C N 1.035 120.306 119.300 -0.047 0.000 2.239 130 C HA 0.774 5.234 4.460 -0.001 0.000 0.323 130 C C 2.086 177.054 174.990 -0.037 0.000 1.205 130 C CA 0.503 59.495 59.018 -0.043 0.000 1.584 130 C CB 0.417 28.155 27.740 -0.004 0.000 2.201 130 C HN 0.876 nan 8.230 nan 0.000 0.475 131 S N 3.282 118.960 115.700 -0.036 0.000 2.368 131 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 131 S C 1.740 176.328 174.600 -0.019 0.000 1.029 131 S CA 1.919 60.106 58.200 -0.022 0.000 0.988 131 S CB -0.129 63.070 63.200 -0.002 0.000 0.838 131 S HN 0.926 nan 8.310 nan 0.000 0.462 132 Q N 0.382 120.166 119.800 -0.025 0.000 2.077 132 Q HA -0.096 4.244 4.340 -0.001 0.000 0.206 132 Q C 2.539 178.498 176.000 -0.069 0.000 0.989 132 Q CA 2.272 58.054 55.803 -0.035 0.000 0.853 132 Q CB -0.850 27.876 28.738 -0.020 0.000 0.907 132 Q HN 0.664 nan 8.270 nan 0.000 0.418 133 C N -0.823 118.456 119.300 -0.035 0.000 2.489 133 C HA -0.048 4.412 4.460 -0.001 0.000 0.279 133 C C 2.505 177.546 174.990 0.085 0.000 1.266 133 C CA 0.282 59.298 59.018 -0.003 0.000 1.707 133 C CB -1.062 26.766 27.740 0.147 0.000 2.059 133 C HN 0.523 nan 8.230 nan 0.000 0.481 134 L N 1.023 122.278 121.223 0.054 0.000 1.990 134 L HA -0.148 4.192 4.340 -0.001 0.000 0.213 134 L C 2.521 179.464 176.870 0.122 0.000 1.072 134 L CA 1.974 56.834 54.840 0.033 0.000 0.755 134 L CB -0.745 41.236 42.059 -0.130 0.000 0.889 134 L HN 0.212 nan 8.230 nan 0.000 0.432 135 V N -0.220 119.717 119.914 0.040 0.000 2.332 135 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 135 V C 2.722 178.834 176.094 0.030 0.000 1.055 135 V CA 1.721 64.028 62.300 0.011 0.000 1.038 135 V CB -1.352 30.471 31.823 0.001 0.000 0.651 135 V HN 0.630 nan 8.190 nan 0.000 0.450 136 A N -0.921 121.884 122.820 -0.024 0.000 1.855 136 A HA -0.231 4.089 4.320 -0.001 0.000 0.215 136 A C 2.105 179.637 177.584 -0.087 0.000 1.191 136 A CA 1.752 53.732 52.037 -0.095 0.000 0.613 136 A CB -0.780 18.018 19.000 -0.335 0.000 0.829 136 A HN 0.657 nan 8.150 nan 0.000 0.442 137 H N -0.822 118.316 119.070 0.114 0.000 2.457 137 H HA -0.062 4.494 4.556 -0.001 0.000 0.294 137 H C 2.018 177.431 175.328 0.142 0.000 1.064 137 H CA 1.405 57.537 56.048 0.140 0.000 1.330 137 H CB -0.036 29.834 29.762 0.179 0.000 1.395 137 H HN 0.583 nan 8.280 nan 0.000 0.541 138 E N 0.615 120.973 120.200 0.263 0.000 2.112 138 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 138 E C 1.929 178.542 176.600 0.022 0.000 0.979 138 E CA 0.531 56.992 56.400 0.101 0.000 0.814 138 E CB 0.037 29.841 29.700 0.174 0.000 0.762 138 E HN 0.494 nan 8.360 nan 0.000 0.460 139 H N 0.433 119.524 119.070 0.036 0.000 2.293 139 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 139 H C 2.112 177.438 175.328 -0.005 0.000 1.082 139 H CA 2.140 58.190 56.048 0.004 0.000 1.308 139 H CB -0.466 29.289 29.762 -0.011 0.000 1.375 139 H HN 0.186 nan 8.280 nan 0.000 0.495 140 T N 1.886 116.529 114.554 0.148 0.000 2.665 140 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 140 T C 2.238 176.968 174.700 0.050 0.000 1.035 140 T CA 1.083 63.233 62.100 0.082 0.000 1.151 140 T CB -0.410 68.515 68.868 0.095 0.000 0.862 140 T HN 0.012 nan 8.240 nan 0.000 0.438 141 L N 1.210 122.451 121.223 0.030 0.000 1.990 141 L HA -0.083 4.257 4.340 -0.001 0.000 0.213 141 L C 2.570 179.418 176.870 -0.035 0.000 1.072 141 L CA 1.717 56.536 54.840 -0.035 0.000 0.755 141 L CB -0.940 41.046 42.059 -0.123 0.000 0.889 141 L HN 0.229 nan 8.230 nan 0.000 0.432 142 R N -1.526 118.962 120.500 -0.021 0.000 2.091 142 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 142 R C 2.056 178.358 176.300 0.004 0.000 1.136 142 R CA 1.789 57.882 56.100 -0.011 0.000 0.959 142 R CB -0.810 29.495 30.300 0.009 0.000 0.856 142 R HN 0.384 nan 8.270 nan 0.000 0.437 143 T N 1.008 115.575 114.554 0.022 0.000 2.699 143 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 143 T C 1.651 176.351 174.700 0.001 0.000 1.036 143 T CA 1.761 63.870 62.100 0.014 0.000 1.147 143 T CB -0.185 68.693 68.868 0.017 0.000 0.862 143 T HN 0.258 nan 8.240 nan 0.000 0.446 144 V N -0.983 118.928 119.914 -0.004 0.000 3.563 144 V HA 0.637 4.757 4.120 -0.001 0.000 0.299 144 V C 1.607 177.688 176.094 -0.021 0.000 1.290 144 V CA 0.227 62.520 62.300 -0.012 0.000 1.201 144 V CB -0.965 30.850 31.823 -0.014 0.000 1.045 144 V HN 0.588 nan 8.190 nan 0.000 0.425 145 G N -0.326 108.462 108.800 -0.020 0.000 2.241 145 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 145 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 145 G C 0.200 175.080 174.900 -0.034 0.000 0.998 145 G CA -0.042 45.044 45.100 -0.024 0.000 0.621 145 G HN 0.744 nan 8.290 nan 0.000 0.519 146 V N 1.898 121.783 119.914 -0.049 0.000 2.872 146 V HA 0.291 4.411 4.120 -0.001 0.000 0.307 146 V C 0.596 176.655 176.094 -0.058 0.000 1.072 146 V CA 0.057 62.319 62.300 -0.064 0.000 1.148 146 V CB 1.073 32.836 31.823 -0.099 0.000 0.954 146 V HN 0.316 nan 8.190 nan 0.000 0.490 147 D N 2.482 122.851 120.400 -0.052 0.000 2.210 147 D HA 0.198 4.837 4.640 -0.001 0.000 0.249 147 D C 1.268 177.540 176.300 -0.047 0.000 1.062 147 D CA -0.441 53.535 54.000 -0.041 0.000 0.891 147 D CB 1.369 42.155 40.800 -0.024 0.000 1.186 147 D HN 0.595 nan 8.370 nan 0.000 0.432 148 R N 1.894 122.370 120.500 -0.040 0.000 2.200 148 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 148 R C 0.948 177.264 176.300 0.027 0.000 1.127 148 R CA 1.148 57.230 56.100 -0.030 0.000 0.989 148 R CB -0.140 30.140 30.300 -0.033 0.000 0.869 148 R HN 0.319 nan 8.270 nan 0.000 0.459 149 E N 1.988 122.201 120.200 0.021 0.000 2.051 149 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 149 E C 2.220 178.881 176.600 0.101 0.000 0.991 149 E CA 1.509 57.954 56.400 0.075 0.000 0.799 149 E CB -0.622 29.099 29.700 0.036 0.000 0.748 149 E HN 0.488 nan 8.360 nan 0.000 0.449 150 A N 1.795 124.629 122.820 0.023 0.000 1.877 150 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 150 A C 2.459 180.013 177.584 -0.050 0.000 1.186 150 A CA 1.505 53.535 52.037 -0.012 0.000 0.620 150 A CB -0.798 18.176 19.000 -0.042 0.000 0.822 150 A HN 0.213 nan 8.150 nan 0.000 0.443 151 I N -2.046 118.458 120.570 -0.109 0.000 2.226 151 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 151 I C 2.349 178.417 176.117 -0.082 0.000 1.100 151 I CA 1.411 62.536 61.300 -0.290 0.000 1.374 151 I CB -0.415 37.320 38.000 -0.442 0.000 1.057 151 I HN 0.384 nan 8.210 nan 0.000 0.413 152 F N 2.187 122.092 119.950 -0.074 0.000 2.171 152 F HA -0.241 4.285 4.527 -0.001 0.000 0.300 152 F C 2.414 178.235 175.800 0.034 0.000 1.090 152 F CA 1.900 59.910 58.000 0.018 0.000 1.293 152 F CB -0.213 38.788 39.000 0.002 0.000 1.013 152 F HN -0.005 nan 8.300 nan 0.000 0.486 153 E N 0.288 120.485 120.200 -0.005 0.000 2.153 153 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 153 E C 2.172 178.718 176.600 -0.091 0.000 0.988 153 E CA 1.254 57.605 56.400 -0.080 0.000 0.811 153 E CB -0.437 29.256 29.700 -0.011 0.000 0.746 153 E HN 0.392 nan 8.360 nan 0.000 0.466 154 A N 0.258 123.065 122.820 -0.022 0.000 1.898 154 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 154 A C 2.123 179.771 177.584 0.107 0.000 1.181 154 A CA 1.320 53.397 52.037 0.066 0.000 0.620 154 A CB -0.734 18.342 19.000 0.127 0.000 0.819 154 A HN 0.370 nan 8.150 nan 0.000 0.442 155 L N 0.174 121.500 121.223 0.172 0.000 1.989 155 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 155 L C 2.237 179.031 176.870 -0.127 0.000 1.071 155 L CA 2.380 57.257 54.840 0.061 0.000 0.749 155 L CB -0.637 41.460 42.059 0.063 0.000 0.890 155 L HN 0.373 nan 8.230 nan 0.000 0.431 156 K N -0.431 119.810 120.400 -0.265 0.000 2.009 156 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 156 K C 2.101 178.610 176.600 -0.152 0.000 1.049 156 K CA 1.571 57.703 56.287 -0.257 0.000 0.929 156 K CB -0.638 31.672 32.500 -0.317 0.000 0.714 156 K HN 0.496 nan 8.250 nan 0.000 0.440 157 A N 1.855 124.597 122.820 -0.129 0.000 1.869 157 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 157 A C 2.474 180.002 177.584 -0.094 0.000 1.203 157 A CA 2.531 54.501 52.037 -0.112 0.000 0.638 157 A CB -1.194 17.744 19.000 -0.103 0.000 0.831 157 A HN 0.399 nan 8.150 nan 0.000 0.450 158 A N -0.572 122.204 122.820 -0.073 0.000 1.927 158 A HA 0.024 4.343 4.320 -0.001 0.000 0.220 158 A C 2.537 180.075 177.584 -0.077 0.000 1.185 158 A CA 2.844 54.838 52.037 -0.072 0.000 0.639 158 A CB -1.131 17.824 19.000 -0.075 0.000 0.820 158 A HN 1.283 nan 8.150 nan 0.000 0.451 159 A N -0.342 122.427 122.820 -0.085 0.000 1.872 159 A HA 0.002 4.321 4.320 -0.001 0.000 0.214 159 A C 2.136 179.683 177.584 -0.062 0.000 1.187 159 A CA 1.392 53.386 52.037 -0.073 0.000 0.614 159 A CB -0.569 18.383 19.000 -0.079 0.000 0.826 159 A HN 0.504 nan 8.150 nan 0.000 0.442 160 I N -0.487 120.040 120.570 -0.072 0.000 2.179 160 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 160 I C 2.342 178.426 176.117 -0.056 0.000 1.088 160 I CA 1.110 62.373 61.300 -0.062 0.000 1.357 160 I CB -0.462 37.494 38.000 -0.074 0.000 1.051 160 I HN 0.133 nan 8.210 nan 0.000 0.409 161 V N 0.457 120.330 119.914 -0.067 0.000 2.332 161 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 161 V C 2.584 178.651 176.094 -0.045 0.000 1.055 161 V CA 2.243 64.507 62.300 -0.060 0.000 1.038 161 V CB -0.537 31.244 31.823 -0.071 0.000 0.651 161 V HN 0.398 nan 8.190 nan 0.000 0.450 162 S N 0.454 116.127 115.700 -0.045 0.000 2.359 162 S HA -0.170 4.299 4.470 -0.001 0.000 0.224 162 S C 2.093 176.680 174.600 -0.022 0.000 1.035 162 S CA 1.457 59.637 58.200 -0.034 0.000 1.018 162 S CB -0.838 62.339 63.200 -0.038 0.000 0.876 162 S HN 0.706 nan 8.310 nan 0.000 0.448 163 G N 1.401 110.188 108.800 -0.022 0.000 2.442 163 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.219 163 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.219 163 G C 1.449 176.348 174.900 -0.002 0.000 1.141 163 G CA 1.118 46.213 45.100 -0.008 0.000 0.763 163 G HN 0.425 nan 8.290 nan 0.000 0.554 164 V N 1.656 121.561 119.914 -0.014 0.000 2.261 164 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 164 V C 3.351 179.441 176.094 -0.006 0.000 1.047 164 V CA 2.138 64.430 62.300 -0.014 0.000 1.015 164 V CB -1.136 30.672 31.823 -0.024 0.000 0.642 164 V HN 0.487 nan 8.190 nan 0.000 0.446 165 A N -0.157 122.657 122.820 -0.010 0.000 1.892 165 A HA -0.369 3.951 4.320 -0.001 0.000 0.218 165 A C 2.218 179.805 177.584 0.004 0.000 1.188 165 A CA 2.650 54.684 52.037 -0.006 0.000 0.631 165 A CB -0.695 18.298 19.000 -0.012 0.000 0.822 165 A HN 0.606 nan 8.150 nan 0.000 0.447 166 Q N -0.169 119.636 119.800 0.008 0.000 2.050 166 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 166 Q C 2.050 178.073 176.000 0.040 0.000 0.980 166 Q CA 2.560 58.374 55.803 0.019 0.000 0.840 166 Q CB -0.663 28.085 28.738 0.017 0.000 0.898 166 Q HN 0.547 nan 8.270 nan 0.000 0.424 167 A N 0.507 123.355 122.820 0.046 0.000 1.858 167 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 167 A C 2.078 179.691 177.584 0.049 0.000 1.190 167 A CA 1.507 53.589 52.037 0.074 0.000 0.617 167 A CB -0.952 18.077 19.000 0.048 0.000 0.827 167 A HN 0.493 nan 8.150 nan 0.000 0.443 168 L N -0.527 120.707 121.223 0.018 0.000 2.131 168 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 168 L C 2.867 179.748 176.870 0.018 0.000 1.092 168 L CA 1.986 56.831 54.840 0.008 0.000 0.759 168 L CB -1.418 40.640 42.059 -0.002 0.000 0.903 168 L HN 0.463 nan 8.230 nan 0.000 0.435 169 A N -0.459 122.374 122.820 0.022 0.000 1.877 169 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 169 A C 2.384 179.986 177.584 0.030 0.000 1.186 169 A CA 2.513 54.563 52.037 0.021 0.000 0.620 169 A CB -0.947 18.063 19.000 0.017 0.000 0.822 169 A HN 0.556 nan 8.150 nan 0.000 0.443 170 T N -0.579 114.004 114.554 0.049 0.000 2.746 170 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 170 T C 1.802 176.541 174.700 0.064 0.000 1.039 170 T CA 1.648 63.785 62.100 0.061 0.000 1.142 170 T CB -0.806 68.119 68.868 0.096 0.000 0.866 170 T HN 0.428 nan 8.240 nan 0.000 0.444 171 I N 1.170 121.780 120.570 0.066 0.000 2.113 171 I HA -0.093 4.077 4.170 -0.001 0.000 0.238 171 I C 2.838 178.972 176.117 0.029 0.000 1.070 171 I CA 1.806 63.134 61.300 0.047 0.000 1.332 171 I CB -0.806 37.205 38.000 0.018 0.000 1.044 171 I HN 0.231 nan 8.210 nan 0.000 0.402 172 E N 1.081 121.293 120.200 0.020 0.000 2.208 172 E HA -0.285 4.065 4.350 -0.001 0.000 0.202 172 E C 2.141 178.750 176.600 0.015 0.000 1.014 172 E CA 1.528 57.937 56.400 0.014 0.000 0.819 172 E CB -0.184 29.522 29.700 0.010 0.000 0.735 172 E HN 0.624 nan 8.360 nan 0.000 0.469 173 A N 1.095 123.926 122.820 0.019 0.000 1.865 173 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 173 A C 0.842 178.437 177.584 0.018 0.000 1.315 173 A CA 0.290 52.337 52.037 0.017 0.000 0.605 173 A CB -0.825 18.186 19.000 0.017 0.000 0.984 173 A HN 0.209 nan 8.150 nan 0.000 0.470 174 L N -0.122 121.115 121.223 0.024 0.000 2.455 174 L HA 0.499 4.839 4.340 -0.001 0.000 0.272 174 L C 0.409 177.294 176.870 0.026 0.000 1.174 174 L CA -0.107 54.748 54.840 0.024 0.000 0.869 174 L CB -0.841 41.236 42.059 0.030 0.000 1.130 174 L HN 1.197 nan 8.230 nan 0.000 0.474 175 S N 0.000 115.712 115.700 0.020 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 175 S CA 0.000 58.210 58.200 0.017 0.000 1.107 175 S CB 0.000 63.213 63.200 0.021 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517