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 1zp2_1_A DATA FIRST_RESID 6 DATA SEQUENCE WASSQLTQLF LSTDLESLEP TCLSKDTIYQ WKVVQTFGDR LRLRQRVLAT DATA SEQUENCE AIVLLRRYML KKNEEKGFSL EALVATCIYL SCKVEECPVH IRTICNEAND DATA SEQUENCE LWSLKVKLSR SNISEIEFEI ISVLDAFLIV HHPYTSLEQA FHDGIINQKQ DATA SEQUENCE LEFAWSIVND SYASSLCLMA HPHQLAYAAL LISCCNDENT IPKLLDLIKS DATA SEQUENCE TDAFKVILCV QRIISIYYFE DIEAAAL 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 6 W HA 0.000 nan 4.660 nan 0.000 0.303 6 W C 0.000 176.517 176.519 -0.004 0.000 1.175 6 W CA 0.000 57.345 57.345 0.001 0.000 1.226 6 W CB 0.000 29.461 29.460 0.001 0.000 1.126 7 A N 1.149 123.923 122.820 -0.077 0.000 1.892 7 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 7 A C 1.023 178.414 177.584 -0.321 0.000 1.188 7 A CA 2.534 54.337 52.037 -0.389 0.000 0.631 7 A CB -1.026 17.989 19.000 0.025 0.000 0.822 7 A HN 0.766 nan 8.150 nan 0.000 0.447 8 S N -2.141 113.464 115.700 -0.158 0.000 2.381 8 S HA 0.403 4.873 4.470 -0.000 0.000 0.193 8 S C 0.099 174.643 174.600 -0.094 0.000 1.287 8 S CA 0.328 58.446 58.200 -0.137 0.000 1.199 8 S CB 0.752 63.886 63.200 -0.111 0.000 1.214 8 S HN 0.482 nan 8.310 nan 0.000 0.444 9 S N 2.016 117.662 115.700 -0.091 0.000 2.607 9 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 9 S C 1.470 176.033 174.600 -0.062 0.000 0.969 9 S CA 0.522 58.691 58.200 -0.052 0.000 0.927 9 S CB -0.365 62.815 63.200 -0.034 0.000 0.772 9 S HN 0.774 nan 8.310 nan 0.000 0.533 10 Q N 0.374 120.122 119.800 -0.087 0.000 2.443 10 Q HA -0.057 4.283 4.340 -0.000 0.000 0.213 10 Q C 1.834 177.763 176.000 -0.119 0.000 0.982 10 Q CA 0.950 56.698 55.803 -0.093 0.000 0.894 10 Q CB -0.419 28.259 28.738 -0.100 0.000 0.947 10 Q HN 0.556 nan 8.270 nan 0.000 0.480 11 L N 0.115 121.258 121.223 -0.134 0.000 2.353 11 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 11 L C 1.894 178.626 176.870 -0.231 0.000 1.133 11 L CA 1.037 55.740 54.840 -0.228 0.000 0.798 11 L CB -0.065 41.878 42.059 -0.193 0.000 0.922 11 L HN 0.152 nan 8.230 nan 0.000 0.445 12 T N -1.177 113.333 114.554 -0.074 0.000 2.732 12 T HA -0.227 4.123 4.350 -0.000 0.000 0.261 12 T C 1.730 176.431 174.700 0.002 0.000 1.040 12 T CA 1.434 63.556 62.100 0.035 0.000 1.145 12 T CB -0.074 68.814 68.868 0.033 0.000 0.866 12 T HN 0.414 nan 8.240 nan 0.000 0.427 13 Q N 0.270 120.040 119.800 -0.050 0.000 2.226 13 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 13 Q C 2.052 178.004 176.000 -0.081 0.000 0.975 13 Q CA 0.763 56.535 55.803 -0.052 0.000 0.866 13 Q CB -0.245 28.459 28.738 -0.057 0.000 0.915 13 Q HN 0.348 nan 8.270 nan 0.000 0.440 14 L N -0.053 121.064 121.223 -0.177 0.000 2.642 14 L HA -0.047 4.292 4.340 -0.000 0.000 0.236 14 L C 0.157 176.843 176.870 -0.307 0.000 1.169 14 L CA 1.365 56.039 54.840 -0.275 0.000 0.851 14 L CB -0.203 41.609 42.059 -0.412 0.000 0.968 14 L HN 0.133 nan 8.230 nan 0.000 0.453 15 F N -0.403 119.496 119.950 -0.085 0.000 2.928 15 F HA 0.353 4.880 4.527 -0.000 0.000 0.337 15 F C -0.015 175.711 175.800 -0.124 0.000 1.259 15 F CA -0.547 57.392 58.000 -0.103 0.000 1.267 15 F CB 0.562 39.492 39.000 -0.116 0.000 0.986 15 F HN -0.083 nan 8.300 nan 0.000 0.507 16 L N -0.762 120.499 121.223 0.064 0.000 2.466 16 L HA 0.245 4.585 4.340 -0.000 0.000 0.258 16 L C 1.350 178.227 176.870 0.013 0.000 0.973 16 L CA -0.402 54.447 54.840 0.015 0.000 0.826 16 L CB 1.914 43.964 42.059 -0.015 0.000 1.372 16 L HN 0.100 nan 8.230 nan 0.000 0.409 17 S N 0.196 115.905 115.700 0.015 0.000 2.399 17 S HA -0.279 4.191 4.470 -0.000 0.000 0.235 17 S C 1.018 175.621 174.600 0.006 0.000 1.063 17 S CA 2.110 60.319 58.200 0.014 0.000 1.070 17 S CB -0.772 62.437 63.200 0.016 0.000 0.904 17 S HN 1.035 nan 8.310 nan 0.000 0.456 18 T N 0.006 114.559 114.554 -0.001 0.000 8.985 18 T HA -0.174 4.176 4.350 -0.000 0.000 0.339 18 T C 0.208 174.906 174.700 -0.004 0.000 1.929 18 T CA 1.552 63.647 62.100 -0.008 0.000 2.929 18 T CB -1.731 67.127 68.868 -0.015 0.000 2.454 18 T HN 0.621 nan 8.240 nan 0.000 1.140 19 D N 0.436 120.837 120.400 0.002 0.000 2.650 19 D HA 0.497 5.137 4.640 -0.000 0.000 0.265 19 D C 0.706 177.009 176.300 0.004 0.000 1.339 19 D CA -0.203 53.798 54.000 0.002 0.000 0.816 19 D CB 0.422 41.225 40.800 0.005 0.000 1.091 19 D HN 0.350 nan 8.370 nan 0.000 0.483 20 L N 0.499 121.725 121.223 0.005 0.000 3.333 20 L HA -0.307 4.033 4.340 -0.000 0.000 0.334 20 L C 0.656 177.533 176.870 0.011 0.000 1.110 20 L CA 1.265 56.110 54.840 0.008 0.000 1.246 20 L CB -0.015 42.047 42.059 0.006 0.000 1.205 20 L HN 0.081 nan 8.230 nan 0.000 0.505 21 E N -1.195 119.013 120.200 0.013 0.000 2.489 21 E HA 0.055 4.404 4.350 -0.000 0.000 0.193 21 E C 1.309 177.915 176.600 0.010 0.000 1.057 21 E CA 0.716 57.125 56.400 0.014 0.000 0.866 21 E CB -0.017 29.693 29.700 0.017 0.000 0.916 21 E HN 0.639 nan 8.360 nan 0.000 0.500 22 S N 0.276 115.981 115.700 0.007 0.000 2.603 22 S HA 0.099 4.569 4.470 -0.000 0.000 0.220 22 S C 0.559 175.162 174.600 0.004 0.000 0.967 22 S CA 0.038 58.241 58.200 0.005 0.000 0.920 22 S CB 0.006 63.208 63.200 0.003 0.000 0.773 22 S HN 0.071 nan 8.310 nan 0.000 0.529 23 L N 1.633 122.859 121.223 0.006 0.000 2.516 23 L HA 0.429 4.769 4.340 -0.000 0.000 0.267 23 L C -1.088 175.787 176.870 0.009 0.000 0.957 23 L CA -0.553 54.290 54.840 0.006 0.000 0.860 23 L CB 1.707 43.769 42.059 0.005 0.000 1.265 23 L HN 0.194 nan 8.230 nan 0.000 0.403 24 E N 4.043 124.248 120.200 0.007 0.000 6.936 24 E HA -0.142 4.208 4.350 -0.000 0.000 0.409 24 E C -2.274 174.331 176.600 0.009 0.000 0.654 24 E CA -0.474 55.931 56.400 0.009 0.000 0.939 24 E CB -0.639 29.071 29.700 0.016 0.000 0.900 24 E HN 0.435 nan 8.360 nan 0.000 0.312 25 P HA -0.237 nan 4.420 nan 0.000 0.280 25 P C -0.178 177.129 177.300 0.011 0.000 1.303 25 P CA 0.812 63.915 63.100 0.004 0.000 0.901 25 P CB 0.127 31.824 31.700 -0.005 0.000 0.728 26 T N 0.310 114.874 114.554 0.016 0.000 3.379 26 T HA 0.302 4.652 4.350 -0.000 0.000 0.274 26 T C 0.688 175.406 174.700 0.030 0.000 1.555 26 T CA -0.463 61.654 62.100 0.028 0.000 1.297 26 T CB -1.146 67.741 68.868 0.033 0.000 1.132 26 T HN 0.648 nan 8.240 nan 0.000 0.722 27 C N 1.601 120.913 119.300 0.019 0.000 2.601 27 C HA 0.702 5.162 4.460 -0.000 0.000 0.409 27 C C 0.750 175.759 174.990 0.031 0.000 1.293 27 C CA -1.283 57.740 59.018 0.008 0.000 2.101 27 C CB -1.032 26.696 27.740 -0.020 0.000 2.639 27 C HN 0.767 nan 8.230 nan 0.000 0.592 28 L N 3.476 124.714 121.223 0.026 0.000 3.671 28 L HA -0.098 4.241 4.340 -0.000 0.000 0.609 28 L C 0.460 177.413 176.870 0.139 0.000 1.251 28 L CA 1.566 56.441 54.840 0.059 0.000 0.934 28 L CB -1.797 40.292 42.059 0.050 0.000 1.496 28 L HN 1.399 nan 8.230 nan 0.000 0.854 29 S N 0.729 116.492 115.700 0.105 0.000 2.766 29 S HA 0.716 5.186 4.470 -0.000 0.000 0.307 29 S C 1.031 175.650 174.600 0.033 0.000 1.121 29 S CA -0.249 58.026 58.200 0.124 0.000 0.980 29 S CB 1.589 64.847 63.200 0.096 0.000 1.159 29 S HN 0.418 nan 8.310 nan 0.000 0.546 30 K N 0.325 120.719 120.400 -0.010 0.000 2.209 30 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 30 K C 1.056 177.675 176.600 0.032 0.000 1.048 30 K CA 1.474 57.711 56.287 -0.083 0.000 0.940 30 K CB -0.207 32.240 32.500 -0.088 0.000 0.729 30 K HN 0.513 nan 8.250 nan 0.000 0.451 31 D N 0.292 120.735 120.400 0.072 0.000 2.120 31 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 31 D C 1.824 178.226 176.300 0.171 0.000 0.972 31 D CA 1.293 55.379 54.000 0.143 0.000 0.837 31 D CB -0.091 40.775 40.800 0.109 0.000 0.989 31 D HN 0.124 nan 8.370 nan 0.000 0.469 32 T N 2.043 116.666 114.554 0.116 0.000 2.607 32 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 32 T C 2.285 177.073 174.700 0.147 0.000 1.049 32 T CA 0.957 63.124 62.100 0.110 0.000 1.162 32 T CB -0.441 68.466 68.868 0.065 0.000 0.863 32 T HN 0.149 nan 8.240 nan 0.000 0.424 33 I N -0.193 120.445 120.570 0.114 0.000 2.208 33 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 33 I C 2.320 178.552 176.117 0.192 0.000 1.097 33 I CA 1.609 62.989 61.300 0.134 0.000 1.363 33 I CB -0.461 37.548 38.000 0.016 0.000 1.051 33 I HN 0.207 nan 8.210 nan 0.000 0.413 34 Y N 1.901 122.237 120.300 0.059 0.000 2.089 34 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 34 Y C 2.673 178.633 175.900 0.099 0.000 1.139 34 Y CA 1.679 59.812 58.100 0.056 0.000 1.123 34 Y CB -0.696 37.782 38.460 0.031 0.000 0.980 34 Y HN 0.154 nan 8.280 nan 0.000 0.493 35 Q N -0.522 119.288 119.800 0.016 0.000 2.133 35 Q HA -0.312 4.028 4.340 -0.000 0.000 0.208 35 Q C 2.275 178.314 176.000 0.064 0.000 0.991 35 Q CA 2.193 57.981 55.803 -0.024 0.000 0.867 35 Q CB -0.941 27.869 28.738 0.120 0.000 0.911 35 Q HN 0.812 nan 8.270 nan 0.000 0.417 36 W N 1.856 123.129 121.300 -0.045 0.000 2.358 36 W HA -0.250 4.410 4.660 -0.000 0.000 0.303 36 W C 1.944 178.436 176.519 -0.045 0.000 1.208 36 W CA 1.293 58.630 57.345 -0.013 0.000 1.274 36 W CB -0.003 29.470 29.460 0.022 0.000 1.138 36 W HN 0.084 nan 8.180 nan 0.000 0.515 37 K N 0.448 120.711 120.400 -0.228 0.000 2.057 37 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 37 K C 1.816 178.210 176.600 -0.343 0.000 1.049 37 K CA 2.042 58.106 56.287 -0.372 0.000 0.931 37 K CB -0.445 31.944 32.500 -0.185 0.000 0.714 37 K HN 0.053 nan 8.250 nan 0.000 0.440 38 V N 0.437 120.145 119.914 -0.344 0.000 2.332 38 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 38 V C 2.247 178.332 176.094 -0.016 0.000 1.055 38 V CA 1.686 63.880 62.300 -0.177 0.000 1.038 38 V CB -0.384 31.294 31.823 -0.243 0.000 0.651 38 V HN 0.155 nan 8.190 nan 0.000 0.450 39 V N -0.355 119.515 119.914 -0.073 0.000 2.343 39 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 39 V C 2.485 178.466 176.094 -0.188 0.000 1.051 39 V CA 2.063 64.353 62.300 -0.017 0.000 1.036 39 V CB -0.806 31.042 31.823 0.041 0.000 0.654 39 V HN 0.571 nan 8.190 nan 0.000 0.451 40 Q N -0.271 119.233 119.800 -0.494 0.000 2.050 40 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 40 Q C 2.354 178.186 176.000 -0.281 0.000 0.980 40 Q CA 2.201 57.686 55.803 -0.530 0.000 0.840 40 Q CB -0.485 27.805 28.738 -0.748 0.000 0.898 40 Q HN 0.659 nan 8.270 nan 0.000 0.424 41 T N 1.211 115.639 114.554 -0.209 0.000 2.529 41 T HA -0.206 4.144 4.350 -0.000 0.000 0.261 41 T C 1.359 175.991 174.700 -0.114 0.000 1.110 41 T CA 1.472 63.485 62.100 -0.145 0.000 1.192 41 T CB -0.612 68.191 68.868 -0.108 0.000 0.864 41 T HN 0.262 nan 8.240 nan 0.000 0.407 42 F N 2.072 121.873 119.950 -0.249 0.000 2.287 42 F HA -0.025 4.502 4.527 -0.000 0.000 0.301 42 F C 2.148 177.853 175.800 -0.159 0.000 1.069 42 F CA 0.895 58.732 58.000 -0.272 0.000 1.372 42 F CB -0.879 38.042 39.000 -0.131 0.000 1.056 42 F HN 0.177 nan 8.300 nan 0.000 0.523 43 G N -0.433 108.224 108.800 -0.238 0.000 2.395 43 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 43 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 43 G C 1.322 176.061 174.900 -0.267 0.000 1.177 43 G CA 0.671 45.585 45.100 -0.309 0.000 0.794 43 G HN 0.321 nan 8.290 nan 0.000 0.532 44 D N 0.216 120.489 120.400 -0.211 0.000 2.309 44 D HA -0.050 4.589 4.640 -0.000 0.000 0.212 44 D C 2.350 178.550 176.300 -0.166 0.000 0.968 44 D CA 0.484 54.384 54.000 -0.167 0.000 0.882 44 D CB 0.099 40.813 40.800 -0.144 0.000 0.918 44 D HN 0.234 nan 8.370 nan 0.000 0.503 45 R N 0.195 120.570 120.500 -0.208 0.000 2.055 45 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 45 R C 1.551 177.735 176.300 -0.193 0.000 1.135 45 R CA 0.616 56.605 56.100 -0.186 0.000 0.959 45 R CB -0.180 30.010 30.300 -0.184 0.000 0.854 45 R HN 0.014 nan 8.270 nan 0.000 0.431 46 L N 1.856 122.909 121.223 -0.283 0.000 2.682 46 L HA 0.202 4.542 4.340 -0.000 0.000 0.240 46 L C -0.213 176.558 176.870 -0.166 0.000 1.178 46 L CA 0.419 55.123 54.840 -0.227 0.000 0.970 46 L CB -0.375 41.500 42.059 -0.306 0.000 1.179 46 L HN 0.141 nan 8.230 nan 0.000 0.435 47 R N -0.046 120.365 120.500 -0.149 0.000 3.109 47 R HA -0.203 4.137 4.340 -0.000 0.000 0.241 47 R C -0.478 175.759 176.300 -0.105 0.000 0.882 47 R CA 0.318 56.351 56.100 -0.112 0.000 0.604 47 R CB -2.010 28.240 30.300 -0.084 0.000 1.040 47 R HN 0.357 nan 8.270 nan 0.000 0.480 48 L N 1.179 122.326 121.223 -0.126 0.000 2.379 48 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 48 L C 1.326 178.144 176.870 -0.086 0.000 1.084 48 L CA -0.890 53.886 54.840 -0.106 0.000 0.802 48 L CB 0.975 42.955 42.059 -0.132 0.000 1.175 48 L HN 0.344 nan 8.230 nan 0.000 0.448 49 R N 0.703 121.163 120.500 -0.067 0.000 2.637 49 R HA 0.098 4.438 4.340 -0.000 0.000 0.269 49 R C 0.650 176.912 176.300 -0.063 0.000 1.089 49 R CA -0.570 55.496 56.100 -0.057 0.000 1.177 49 R CB 0.415 30.688 30.300 -0.046 0.000 1.091 49 R HN 0.504 nan 8.270 nan 0.000 0.540 50 Q N 1.072 120.838 119.800 -0.057 0.000 2.181 50 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 50 Q C 2.011 177.927 176.000 -0.141 0.000 0.980 50 Q CA 1.930 57.696 55.803 -0.062 0.000 0.862 50 Q CB -0.119 28.600 28.738 -0.031 0.000 0.905 50 Q HN 0.742 nan 8.270 nan 0.000 0.429 51 R N -0.926 119.480 120.500 -0.156 0.000 2.096 51 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 51 R C 1.909 178.154 176.300 -0.093 0.000 1.127 51 R CA 1.469 57.478 56.100 -0.151 0.000 0.968 51 R CB -0.061 30.205 30.300 -0.056 0.000 0.861 51 R HN 0.269 nan 8.270 nan 0.000 0.440 52 V N 1.175 121.055 119.914 -0.056 0.000 2.379 52 V HA -0.207 3.912 4.120 -0.000 0.000 0.245 52 V C 2.318 178.399 176.094 -0.021 0.000 1.044 52 V CA 1.392 63.676 62.300 -0.025 0.000 1.036 52 V CB -0.364 31.441 31.823 -0.031 0.000 0.664 52 V HN 0.304 nan 8.190 nan 0.000 0.453 53 L N 0.445 121.648 121.223 -0.033 0.000 1.989 53 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 53 L C 2.859 179.762 176.870 0.055 0.000 1.071 53 L CA 1.785 56.645 54.840 0.035 0.000 0.749 53 L CB -1.090 40.991 42.059 0.036 0.000 0.890 53 L HN 0.355 nan 8.230 nan 0.000 0.431 54 A N -0.072 122.624 122.820 -0.207 0.000 1.903 54 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 54 A C 2.377 179.849 177.584 -0.186 0.000 1.191 54 A CA 2.756 54.373 52.037 -0.700 0.000 0.638 54 A CB -1.151 17.128 19.000 -1.203 0.000 0.823 54 A HN 0.441 nan 8.150 nan 0.000 0.451 55 T N -0.017 114.544 114.554 0.013 0.000 2.746 55 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 55 T C 2.195 176.975 174.700 0.133 0.000 1.039 55 T CA 1.548 63.780 62.100 0.220 0.000 1.142 55 T CB -0.428 68.554 68.868 0.191 0.000 0.866 55 T HN 0.630 nan 8.240 nan 0.000 0.444 56 A N 1.079 123.957 122.820 0.097 0.000 1.898 56 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 56 A C 2.233 179.906 177.584 0.148 0.000 1.181 56 A CA 1.154 53.257 52.037 0.109 0.000 0.620 56 A CB -0.664 18.399 19.000 0.105 0.000 0.819 56 A HN 0.437 nan 8.150 nan 0.000 0.442 57 I N -0.328 120.362 120.570 0.199 0.000 2.315 57 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 57 I C 2.176 178.404 176.117 0.184 0.000 1.117 57 I CA 1.210 62.657 61.300 0.246 0.000 1.404 57 I CB -0.152 38.080 38.000 0.387 0.000 1.071 57 I HN 0.089 nan 8.210 nan 0.000 0.419 58 V N 0.463 120.487 119.914 0.182 0.000 2.358 58 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 58 V C 2.523 178.693 176.094 0.127 0.000 1.047 58 V CA 1.812 64.212 62.300 0.166 0.000 1.035 58 V CB -0.651 31.301 31.823 0.215 0.000 0.658 58 V HN 0.397 nan 8.190 nan 0.000 0.452 59 L N -0.847 120.447 121.223 0.117 0.000 2.083 59 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 59 L C 2.405 179.348 176.870 0.122 0.000 1.083 59 L CA 1.180 56.079 54.840 0.097 0.000 0.752 59 L CB -0.425 41.672 42.059 0.063 0.000 0.899 59 L HN 0.348 nan 8.230 nan 0.000 0.433 60 L N -0.568 120.730 121.223 0.125 0.000 2.044 60 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 60 L C 2.773 179.752 176.870 0.182 0.000 1.075 60 L CA 1.571 56.501 54.840 0.151 0.000 0.747 60 L CB -0.588 41.551 42.059 0.133 0.000 0.903 60 L HN 0.076 nan 8.230 nan 0.000 0.435 61 R N -0.039 120.546 120.500 0.141 0.000 2.094 61 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 61 R C 2.332 178.689 176.300 0.094 0.000 1.137 61 R CA 1.859 58.023 56.100 0.106 0.000 0.943 61 R CB -0.712 29.636 30.300 0.079 0.000 0.850 61 R HN 0.449 nan 8.270 nan 0.000 0.433 62 R N -0.688 119.872 120.500 0.101 0.000 2.091 62 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 62 R C 2.297 178.657 176.300 0.100 0.000 1.136 62 R CA 1.723 57.875 56.100 0.087 0.000 0.959 62 R CB -0.587 29.771 30.300 0.096 0.000 0.856 62 R HN 0.271 nan 8.270 nan 0.000 0.437 63 Y N 1.359 121.673 120.300 0.023 0.000 2.097 63 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 63 Y C 2.305 178.216 175.900 0.018 0.000 1.152 63 Y CA 1.607 59.714 58.100 0.011 0.000 1.136 63 Y CB -0.186 38.272 38.460 -0.003 0.000 0.975 63 Y HN -0.089 nan 8.280 nan 0.000 0.498 64 M N -0.576 119.024 119.600 0.001 0.000 2.082 64 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 64 M C 2.236 178.461 176.300 -0.124 0.000 1.069 64 M CA 1.585 56.839 55.300 -0.077 0.000 1.102 64 M CB -1.551 31.082 32.600 0.054 0.000 1.336 64 M HN 0.488 nan 8.290 nan 0.000 0.404 65 L N 0.788 121.974 121.223 -0.062 0.000 1.955 65 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 65 L C 2.428 179.245 176.870 -0.087 0.000 1.072 65 L CA 2.019 56.828 54.840 -0.051 0.000 0.755 65 L CB -0.879 41.169 42.059 -0.018 0.000 0.888 65 L HN 0.149 nan 8.230 nan 0.000 0.432 66 K N 0.479 120.820 120.400 -0.100 0.000 2.009 66 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 66 K C 0.902 177.392 176.600 -0.182 0.000 1.049 66 K CA 0.745 56.968 56.287 -0.105 0.000 0.929 66 K CB -0.633 31.825 32.500 -0.070 0.000 0.714 66 K HN 0.367 nan 8.250 nan 0.000 0.440 67 K N 2.197 122.369 120.400 -0.380 0.000 2.511 67 K HA -0.159 4.161 4.320 -0.000 0.000 0.277 67 K C 0.391 176.868 176.600 -0.204 0.000 1.025 67 K CA 0.791 56.814 56.287 -0.439 0.000 1.112 67 K CB 0.194 32.201 32.500 -0.822 0.000 0.859 67 K HN 0.009 nan 8.250 nan 0.000 0.485 68 N N 2.995 121.623 118.700 -0.120 0.000 2.143 68 N HA 0.030 4.770 4.740 -0.000 0.000 0.222 68 N C -1.291 174.202 175.510 -0.029 0.000 1.264 68 N CA -0.100 52.914 53.050 -0.060 0.000 0.897 68 N CB 0.740 39.202 38.487 -0.041 0.000 1.092 68 N HN 0.584 nan 8.380 nan 0.000 0.516 69 E N 0.670 120.860 120.200 -0.016 0.000 2.761 69 E HA 0.172 4.521 4.350 -0.000 0.000 0.266 69 E C -1.295 175.330 176.600 0.042 0.000 1.097 69 E CA -0.397 56.012 56.400 0.014 0.000 0.773 69 E CB 0.767 30.481 29.700 0.024 0.000 1.453 69 E HN 0.183 nan 8.360 nan 0.000 0.388 70 E N 3.031 123.254 120.200 0.039 0.000 3.131 70 E HA -0.163 4.187 4.350 -0.000 0.000 0.258 70 E C 0.327 176.974 176.600 0.079 0.000 0.901 70 E CA 0.574 57.017 56.400 0.071 0.000 0.964 70 E CB 0.526 30.253 29.700 0.045 0.000 0.903 70 E HN 0.251 nan 8.360 nan 0.000 0.537 71 K N 1.808 122.299 120.400 0.151 0.000 2.493 71 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 71 K C 0.861 177.331 176.600 -0.216 0.000 1.033 71 K CA 0.379 56.699 56.287 0.055 0.000 1.161 71 K CB 0.586 33.275 32.500 0.314 0.000 0.873 71 K HN 0.819 nan 8.250 nan 0.000 0.491 72 G N 1.746 110.489 108.800 -0.094 0.000 2.283 72 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 72 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 72 G C -0.229 174.534 174.900 -0.229 0.000 1.029 72 G CA -0.019 44.989 45.100 -0.153 0.000 0.840 72 G HN 0.293 nan 8.290 nan 0.000 0.505 73 F N 1.537 121.496 119.950 0.015 0.000 2.410 73 F HA 0.491 5.017 4.527 -0.000 0.000 0.348 73 F C 1.384 177.161 175.800 -0.038 0.000 1.106 73 F CA -0.050 57.943 58.000 -0.012 0.000 1.163 73 F CB 1.409 40.411 39.000 0.003 0.000 1.129 73 F HN 0.253 nan 8.300 nan 0.000 0.516 74 S N 4.456 120.215 115.700 0.099 0.000 2.533 74 S HA 0.038 4.508 4.470 -0.000 0.000 0.282 74 S C 1.072 175.634 174.600 -0.063 0.000 1.304 74 S CA -0.906 57.277 58.200 -0.028 0.000 1.063 74 S CB 0.873 63.995 63.200 -0.130 0.000 0.881 74 S HN 0.769 nan 8.310 nan 0.000 0.493 75 L N 2.494 123.680 121.223 -0.061 0.000 2.137 75 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 75 L C 2.038 178.773 176.870 -0.224 0.000 1.085 75 L CA 2.080 56.881 54.840 -0.064 0.000 0.760 75 L CB -0.935 41.126 42.059 0.004 0.000 0.893 75 L HN 0.810 nan 8.230 nan 0.000 0.434 76 E N 0.196 120.124 120.200 -0.453 0.000 2.047 76 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 76 E C 2.297 178.514 176.600 -0.638 0.000 0.987 76 E CA 1.499 57.317 56.400 -0.971 0.000 0.799 76 E CB -0.767 27.966 29.700 -1.611 0.000 0.752 76 E HN 0.622 nan 8.360 nan 0.000 0.449 77 A N 0.635 123.232 122.820 -0.371 0.000 1.908 77 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 77 A C 2.111 179.604 177.584 -0.152 0.000 1.181 77 A CA 1.259 53.182 52.037 -0.189 0.000 0.627 77 A CB -0.676 18.308 19.000 -0.026 0.000 0.818 77 A HN 0.191 nan 8.150 nan 0.000 0.445 78 L N -0.340 120.796 121.223 -0.145 0.000 1.961 78 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 78 L C 2.619 179.439 176.870 -0.084 0.000 1.072 78 L CA 1.903 56.649 54.840 -0.157 0.000 0.749 78 L CB -0.864 41.132 42.059 -0.105 0.000 0.889 78 L HN 0.201 nan 8.230 nan 0.000 0.432 79 V N -0.020 119.861 119.914 -0.055 0.000 2.313 79 V HA -0.400 3.720 4.120 -0.000 0.000 0.253 79 V C 2.709 178.901 176.094 0.163 0.000 1.070 79 V CA 1.873 64.211 62.300 0.064 0.000 1.057 79 V CB -1.395 30.485 31.823 0.095 0.000 0.653 79 V HN 0.597 nan 8.190 nan 0.000 0.450 80 A N -0.264 122.578 122.820 0.036 0.000 1.902 80 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 80 A C 2.399 180.123 177.584 0.232 0.000 1.181 80 A CA 2.552 54.669 52.037 0.132 0.000 0.623 80 A CB -0.937 18.001 19.000 -0.102 0.000 0.818 80 A HN 0.548 nan 8.150 nan 0.000 0.443 81 T N -1.080 113.529 114.554 0.091 0.000 2.812 81 T HA -0.151 4.199 4.350 -0.000 0.000 0.264 81 T C 1.837 176.607 174.700 0.117 0.000 1.042 81 T CA 1.396 63.559 62.100 0.106 0.000 1.140 81 T CB -0.708 68.133 68.868 -0.045 0.000 0.870 81 T HN 0.512 nan 8.240 nan 0.000 0.445 82 C N 1.047 120.384 119.300 0.061 0.000 2.419 82 C HA 0.070 4.530 4.460 -0.000 0.000 0.283 82 C C 2.579 177.633 174.990 0.107 0.000 1.373 82 C CA -0.009 59.042 59.018 0.056 0.000 1.781 82 C CB -1.292 26.479 27.740 0.053 0.000 1.886 82 C HN 0.475 nan 8.230 nan 0.000 0.520 83 I N -0.481 120.202 120.570 0.188 0.000 2.339 83 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 83 I C 2.316 178.530 176.117 0.162 0.000 1.096 83 I CA 1.499 62.903 61.300 0.175 0.000 1.408 83 I CB -1.431 36.721 38.000 0.254 0.000 1.092 83 I HN 0.321 nan 8.210 nan 0.000 0.423 84 Y N 1.791 122.144 120.300 0.087 0.000 2.128 84 Y HA -0.263 4.286 4.550 -0.000 0.000 0.284 84 Y C 2.452 178.361 175.900 0.016 0.000 1.154 84 Y CA 1.552 59.680 58.100 0.048 0.000 1.149 84 Y CB -0.617 37.873 38.460 0.049 0.000 0.976 84 Y HN 0.020 nan 8.280 nan 0.000 0.505 85 L N -0.435 120.712 121.223 -0.126 0.000 2.017 85 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 85 L C 2.833 179.616 176.870 -0.144 0.000 1.073 85 L CA 2.231 56.939 54.840 -0.220 0.000 0.745 85 L CB -1.460 40.541 42.059 -0.098 0.000 0.894 85 L HN 0.363 nan 8.230 nan 0.000 0.432 86 S N -2.003 113.665 115.700 -0.053 0.000 2.399 86 S HA -0.206 4.264 4.470 -0.000 0.000 0.231 86 S C 2.179 176.754 174.600 -0.041 0.000 1.022 86 S CA 1.441 59.627 58.200 -0.024 0.000 0.983 86 S CB -0.445 62.767 63.200 0.020 0.000 0.803 86 S HN 0.618 nan 8.310 nan 0.000 0.480 87 C N 0.965 120.230 119.300 -0.058 0.000 2.466 87 C HA 0.110 4.570 4.460 -0.000 0.000 0.278 87 C C 2.638 177.576 174.990 -0.086 0.000 1.288 87 C CA 0.809 59.796 59.018 -0.052 0.000 1.722 87 C CB -0.990 26.739 27.740 -0.019 0.000 2.017 87 C HN 0.683 nan 8.230 nan 0.000 0.488 88 K N 0.888 121.184 120.400 -0.174 0.000 2.002 88 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 88 K C 1.843 178.380 176.600 -0.105 0.000 1.048 88 K CA 1.693 57.873 56.287 -0.178 0.000 0.930 88 K CB -0.156 32.158 32.500 -0.310 0.000 0.714 88 K HN 0.311 nan 8.250 nan 0.000 0.438 89 V N 1.859 121.715 119.914 -0.096 0.000 2.237 89 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 89 V C 1.741 177.814 176.094 -0.035 0.000 1.046 89 V CA 1.733 63.998 62.300 -0.058 0.000 1.007 89 V CB -0.437 31.355 31.823 -0.050 0.000 0.638 89 V HN 0.344 nan 8.190 nan 0.000 0.445 90 E N 0.163 120.348 120.200 -0.024 0.000 2.520 90 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 90 E C 0.551 177.147 176.600 -0.006 0.000 1.122 90 E CA 0.155 56.553 56.400 -0.004 0.000 0.896 90 E CB -0.556 29.151 29.700 0.010 0.000 0.891 90 E HN 0.694 nan 8.360 nan 0.000 0.533 91 E N -1.511 118.679 120.200 -0.016 0.000 2.586 91 E HA -0.228 4.122 4.350 -0.000 0.000 0.259 91 E C -0.435 176.161 176.600 -0.007 0.000 1.107 91 E CA 0.621 57.015 56.400 -0.011 0.000 0.754 91 E CB -2.430 27.269 29.700 -0.001 0.000 1.335 91 E HN 0.245 nan 8.360 nan 0.000 0.411 92 C N 1.042 120.335 119.300 -0.012 0.000 2.975 92 C HA 0.238 4.697 4.460 -0.000 0.000 0.234 92 C C -1.715 173.272 174.990 -0.005 0.000 1.666 92 C CA -1.118 57.895 59.018 -0.008 0.000 1.534 92 C CB -0.366 27.366 27.740 -0.013 0.000 2.642 92 C HN 0.248 nan 8.230 nan 0.000 0.516 93 P HA 0.072 nan 4.420 nan 0.000 0.265 93 P C -0.618 176.717 177.300 0.058 0.000 1.187 93 P CA 0.970 64.079 63.100 0.014 0.000 0.766 93 P CB 1.181 32.891 31.700 0.017 0.000 0.820 94 V N 3.807 123.787 119.914 0.110 0.000 2.398 94 V HA 0.099 4.219 4.120 -0.000 0.000 0.282 94 V C 0.343 176.571 176.094 0.223 0.000 1.014 94 V CA -0.742 61.642 62.300 0.141 0.000 0.838 94 V CB 0.277 32.164 31.823 0.107 0.000 1.018 94 V HN 0.682 nan 8.190 nan 0.000 0.432 95 H N 3.604 122.744 119.070 0.117 0.000 3.201 95 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 95 H C 1.301 176.664 175.328 0.058 0.000 0.948 95 H CA 1.171 57.283 56.048 0.106 0.000 1.369 95 H CB 0.529 30.323 29.762 0.052 0.000 1.293 95 H HN 0.617 nan 8.280 nan 0.000 0.575 96 I N 3.709 123.990 120.570 -0.480 0.000 2.121 96 I HA -0.450 3.720 4.170 -0.000 0.000 0.243 96 I C 2.809 178.798 176.117 -0.214 0.000 1.047 96 I CA 2.148 63.132 61.300 -0.527 0.000 1.308 96 I CB -0.463 37.230 38.000 -0.511 0.000 1.015 96 I HN 0.669 nan 8.210 nan 0.000 0.410 97 R N 0.842 121.378 120.500 0.060 0.000 2.080 97 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 97 R C 2.371 178.740 176.300 0.115 0.000 1.137 97 R CA 2.512 58.709 56.100 0.161 0.000 0.943 97 R CB -0.516 29.963 30.300 0.299 0.000 0.846 97 R HN 0.351 nan 8.270 nan 0.000 0.431 98 T N 1.310 115.957 114.554 0.155 0.000 2.721 98 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 98 T C 1.815 176.578 174.700 0.105 0.000 1.038 98 T CA 1.805 63.967 62.100 0.105 0.000 1.145 98 T CB -0.199 68.732 68.868 0.105 0.000 0.858 98 T HN 0.274 nan 8.240 nan 0.000 0.459 99 I N 0.389 121.025 120.570 0.110 0.000 2.353 99 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 99 I C 2.590 178.829 176.117 0.203 0.000 1.119 99 I CA 0.656 62.083 61.300 0.211 0.000 1.417 99 I CB -0.410 37.696 38.000 0.175 0.000 1.078 99 I HN 0.336 nan 8.210 nan 0.000 0.421 100 C N 0.882 120.229 119.300 0.078 0.000 2.429 100 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 100 C C 2.586 177.621 174.990 0.075 0.000 1.262 100 C CA 0.622 59.671 59.018 0.051 0.000 1.733 100 C CB -1.418 26.328 27.740 0.009 0.000 2.010 100 C HN 0.550 nan 8.230 nan 0.000 0.483 101 N N 1.385 120.132 118.700 0.077 0.000 2.004 101 N HA -0.124 4.616 4.740 -0.000 0.000 0.196 101 N C 1.585 177.148 175.510 0.088 0.000 1.064 101 N CA 1.233 54.323 53.050 0.068 0.000 0.855 101 N CB -0.850 37.670 38.487 0.055 0.000 1.056 101 N HN 0.468 nan 8.380 nan 0.000 0.423 102 E N 0.960 121.233 120.200 0.123 0.000 2.187 102 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 102 E C 1.792 178.497 176.600 0.175 0.000 1.004 102 E CA 0.986 57.478 56.400 0.154 0.000 0.813 102 E CB -0.320 29.495 29.700 0.193 0.000 0.736 102 E HN 0.394 nan 8.360 nan 0.000 0.468 103 A N 1.744 124.674 122.820 0.184 0.000 1.877 103 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 103 A C 1.982 179.657 177.584 0.151 0.000 1.186 103 A CA 1.504 53.571 52.037 0.051 0.000 0.620 103 A CB -0.371 18.643 19.000 0.023 0.000 0.822 103 A HN 0.184 nan 8.150 nan 0.000 0.443 104 N N 0.294 119.060 118.700 0.109 0.000 2.207 104 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 104 N C 0.630 176.181 175.510 0.068 0.000 1.020 104 N CA 1.288 54.398 53.050 0.100 0.000 0.858 104 N CB -0.423 38.103 38.487 0.064 0.000 0.991 104 N HN 0.406 nan 8.380 nan 0.000 0.427 105 D N 0.667 121.091 120.400 0.039 0.000 2.392 105 D HA -0.070 4.570 4.640 -0.000 0.000 0.228 105 D C 1.515 177.796 176.300 -0.031 0.000 1.003 105 D CA 0.362 54.368 54.000 0.010 0.000 0.917 105 D CB 0.321 41.127 40.800 0.010 0.000 0.890 105 D HN 0.204 nan 8.370 nan 0.000 0.532 106 L N -1.777 119.402 121.223 -0.073 0.000 2.803 106 L HA 0.245 4.585 4.340 -0.000 0.000 0.246 106 L C -0.791 175.932 176.870 -0.246 0.000 1.100 106 L CA 0.170 54.870 54.840 -0.234 0.000 0.919 106 L CB 0.812 42.611 42.059 -0.434 0.000 1.285 106 L HN -0.157 nan 8.230 nan 0.000 0.522 107 W N 0.951 122.230 121.300 -0.035 0.000 2.600 107 W HA 0.462 5.122 4.660 -0.000 0.000 0.325 107 W C 0.003 176.503 176.519 -0.032 0.000 1.034 107 W CA -0.905 56.413 57.345 -0.045 0.000 1.226 107 W CB 1.587 30.993 29.460 -0.090 0.000 1.379 107 W HN 0.057 nan 8.180 nan 0.000 0.466 108 S N 3.313 119.147 115.700 0.224 0.000 3.483 108 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 108 S C -0.289 174.364 174.600 0.088 0.000 1.289 108 S CA -0.420 57.850 58.200 0.117 0.000 0.938 108 S CB -0.417 62.834 63.200 0.085 0.000 1.453 108 S HN 0.311 nan 8.310 nan 0.000 0.494 109 L N 2.605 123.871 121.223 0.071 0.000 2.326 109 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 109 L C 1.428 178.298 176.870 0.000 0.000 1.092 109 L CA -0.700 54.146 54.840 0.009 0.000 0.810 109 L CB 0.765 42.815 42.059 -0.016 0.000 1.153 109 L HN 0.461 nan 8.230 nan 0.000 0.439 110 K N 1.561 121.950 120.400 -0.017 0.000 2.442 110 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 110 K C -0.329 176.260 176.600 -0.019 0.000 1.042 110 K CA 0.640 56.917 56.287 -0.016 0.000 0.958 110 K CB 0.086 32.572 32.500 -0.023 0.000 0.766 110 K HN 0.351 nan 8.250 nan 0.000 0.474 111 V N 2.013 121.912 119.914 -0.024 0.000 2.498 111 V HA 0.110 4.230 4.120 -0.000 0.000 0.283 111 V C -0.443 175.642 176.094 -0.014 0.000 1.015 111 V CA -1.164 61.123 62.300 -0.022 0.000 0.867 111 V CB 1.510 33.313 31.823 -0.033 0.000 1.025 111 V HN 0.069 nan 8.190 nan 0.000 0.441 112 K N 4.227 124.626 120.400 -0.003 0.000 2.448 112 K HA 0.308 4.628 4.320 -0.000 0.000 0.278 112 K C -0.476 176.126 176.600 0.003 0.000 1.009 112 K CA -0.253 56.038 56.287 0.007 0.000 0.995 112 K CB 0.511 33.017 32.500 0.011 0.000 0.917 112 K HN 0.595 nan 8.250 nan 0.000 0.481 113 L N 4.288 125.514 121.223 0.005 0.000 2.313 113 L HA 0.120 4.460 4.340 -0.000 0.000 0.282 113 L C 0.407 177.276 176.870 -0.002 0.000 1.092 113 L CA -0.197 54.643 54.840 -0.001 0.000 0.831 113 L CB 1.105 43.158 42.059 -0.010 0.000 1.159 113 L HN 0.783 nan 8.230 nan 0.000 0.442 114 S N 2.598 118.295 115.700 -0.006 0.000 2.751 114 S HA 0.510 4.980 4.470 -0.000 0.000 0.310 114 S C 0.865 175.448 174.600 -0.029 0.000 1.128 114 S CA -1.000 57.193 58.200 -0.011 0.000 0.931 114 S CB 1.839 65.037 63.200 -0.003 0.000 1.177 114 S HN 0.579 nan 8.310 nan 0.000 0.530 115 R N 0.906 121.386 120.500 -0.033 0.000 2.094 115 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 115 R C 2.721 179.001 176.300 -0.033 0.000 1.137 115 R CA 2.183 58.251 56.100 -0.053 0.000 0.943 115 R CB -0.925 29.355 30.300 -0.034 0.000 0.850 115 R HN 0.874 nan 8.270 nan 0.000 0.433 116 S N 0.799 116.492 115.700 -0.011 0.000 2.382 116 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 116 S C 1.733 176.347 174.600 0.024 0.000 1.027 116 S CA 1.161 59.365 58.200 0.005 0.000 0.991 116 S CB -0.395 62.809 63.200 0.007 0.000 0.823 116 S HN 0.274 nan 8.310 nan 0.000 0.469 117 N N 2.562 121.275 118.700 0.023 0.000 2.000 117 N HA -0.134 4.606 4.740 -0.000 0.000 0.198 117 N C 2.026 177.569 175.510 0.054 0.000 1.057 117 N CA 2.195 55.276 53.050 0.052 0.000 0.858 117 N CB -0.639 37.867 38.487 0.030 0.000 1.057 117 N HN 0.798 nan 8.380 nan 0.000 0.423 118 I N -1.415 119.154 120.570 -0.002 0.000 2.454 118 I HA -0.112 4.057 4.170 -0.000 0.000 0.254 118 I C 2.398 178.518 176.117 0.005 0.000 1.156 118 I CA 1.306 62.591 61.300 -0.026 0.000 1.433 118 I CB -0.334 37.611 38.000 -0.092 0.000 1.082 118 I HN -0.069 nan 8.210 nan 0.000 0.432 119 S N 0.987 116.697 115.700 0.017 0.000 2.383 119 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 119 S C 1.889 176.540 174.600 0.084 0.000 1.026 119 S CA 1.657 59.892 58.200 0.058 0.000 0.981 119 S CB -0.293 62.929 63.200 0.036 0.000 0.818 119 S HN 0.630 nan 8.310 nan 0.000 0.472 120 E N 0.573 120.823 120.200 0.083 0.000 2.047 120 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 120 E C 1.998 178.655 176.600 0.095 0.000 0.987 120 E CA 1.456 57.935 56.400 0.132 0.000 0.799 120 E CB -0.235 29.581 29.700 0.193 0.000 0.752 120 E HN 0.549 nan 8.360 nan 0.000 0.449 121 I N 1.162 121.696 120.570 -0.061 0.000 2.163 121 I HA -0.286 3.883 4.170 -0.000 0.000 0.243 121 I C 2.644 178.620 176.117 -0.234 0.000 1.085 121 I CA 1.219 62.281 61.300 -0.396 0.000 1.347 121 I CB -0.333 37.387 38.000 -0.467 0.000 1.044 121 I HN 0.146 nan 8.210 nan 0.000 0.408 122 E N 0.957 121.117 120.200 -0.067 0.000 2.033 122 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 122 E C 2.210 178.812 176.600 0.003 0.000 1.011 122 E CA 1.922 58.318 56.400 -0.007 0.000 0.815 122 E CB -0.197 29.570 29.700 0.111 0.000 0.755 122 E HN 0.400 nan 8.360 nan 0.000 0.451 123 F N 1.753 121.674 119.950 -0.049 0.000 2.126 123 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 123 F C 2.308 178.088 175.800 -0.034 0.000 1.096 123 F CA 1.975 59.957 58.000 -0.029 0.000 1.255 123 F CB -0.239 38.759 39.000 -0.003 0.000 0.997 123 F HN 0.067 nan 8.300 nan 0.000 0.479 124 E N 0.918 121.136 120.200 0.029 0.000 2.097 124 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 124 E C 1.992 178.544 176.600 -0.081 0.000 1.000 124 E CA 2.304 58.693 56.400 -0.019 0.000 0.804 124 E CB -0.646 28.999 29.700 -0.092 0.000 0.740 124 E HN 0.583 nan 8.360 nan 0.000 0.454 125 I N -0.181 120.254 120.570 -0.225 0.000 2.162 125 I HA -0.203 3.967 4.170 -0.000 0.000 0.238 125 I C 2.491 178.543 176.117 -0.107 0.000 1.076 125 I CA 1.016 62.197 61.300 -0.199 0.000 1.353 125 I CB -0.345 37.468 38.000 -0.312 0.000 1.063 125 I HN 0.095 nan 8.210 nan 0.000 0.408 126 I N 0.187 120.648 120.570 -0.181 0.000 2.118 126 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 126 I C 2.835 178.778 176.117 -0.291 0.000 1.070 126 I CA 1.636 62.810 61.300 -0.209 0.000 1.327 126 I CB -0.398 37.468 38.000 -0.225 0.000 1.034 126 I HN 0.234 nan 8.210 nan 0.000 0.405 127 S N 0.258 115.666 115.700 -0.486 0.000 2.359 127 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 127 S C 2.070 176.536 174.600 -0.222 0.000 1.038 127 S CA 1.878 59.772 58.200 -0.510 0.000 1.051 127 S CB -0.306 62.444 63.200 -0.749 0.000 0.944 127 S HN 0.242 nan 8.310 nan 0.000 0.433 128 V N 1.779 121.634 119.914 -0.099 0.000 2.407 128 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 128 V C 1.969 178.064 176.094 0.002 0.000 1.055 128 V CA 1.384 63.682 62.300 -0.003 0.000 1.049 128 V CB -0.547 31.345 31.823 0.115 0.000 0.662 128 V HN 0.486 nan 8.190 nan 0.000 0.455 129 L N -0.301 120.926 121.223 0.006 0.000 2.627 129 L HA 0.128 4.468 4.340 -0.000 0.000 0.232 129 L C 0.473 177.300 176.870 -0.071 0.000 1.150 129 L CA 0.193 55.056 54.840 0.038 0.000 0.917 129 L CB -0.589 41.515 42.059 0.076 0.000 1.104 129 L HN 0.386 nan 8.230 nan 0.000 0.445 130 D N 1.326 121.611 120.400 -0.192 0.000 2.704 130 D HA -0.262 4.378 4.640 -0.000 0.000 0.232 130 D C 1.252 177.212 176.300 -0.567 0.000 1.183 130 D CA 0.804 54.568 54.000 -0.393 0.000 0.647 130 D CB -0.268 40.244 40.800 -0.481 0.000 1.013 130 D HN 0.527 nan 8.370 nan 0.000 0.415 131 A N -0.803 121.825 122.820 -0.321 0.000 3.100 131 A HA -0.316 4.004 4.320 -0.000 0.000 0.268 131 A C 0.703 178.205 177.584 -0.138 0.000 1.227 131 A CA 1.355 53.252 52.037 -0.233 0.000 0.967 131 A CB -2.414 16.448 19.000 -0.230 0.000 1.066 131 A HN 0.490 nan 8.150 nan 0.000 0.787 132 F N 0.198 120.128 119.950 -0.033 0.000 2.651 132 F HA 0.332 4.858 4.527 -0.000 0.000 0.347 132 F C 1.377 177.159 175.800 -0.031 0.000 1.284 132 F CA 0.007 57.992 58.000 -0.025 0.000 1.175 132 F CB 0.156 39.148 39.000 -0.013 0.000 1.542 132 F HN 0.228 nan 8.300 nan 0.000 0.661 133 L N 3.374 124.674 121.223 0.129 0.000 2.556 133 L HA 0.192 4.531 4.340 -0.000 0.000 0.226 133 L C 0.984 177.857 176.870 0.004 0.000 1.089 133 L CA -0.134 54.734 54.840 0.047 0.000 0.864 133 L CB -0.138 41.922 42.059 0.001 0.000 1.067 133 L HN 0.393 nan 8.230 nan 0.000 0.477 134 I N -0.432 120.130 120.570 -0.014 0.000 2.752 134 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 134 I C -0.399 175.597 176.117 -0.201 0.000 1.188 134 I CA -0.060 61.163 61.300 -0.128 0.000 1.427 134 I CB 0.549 38.449 38.000 -0.166 0.000 1.365 134 I HN -0.307 nan 8.210 nan 0.000 0.585 135 V N 5.333 125.055 119.914 -0.319 0.000 2.623 135 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 135 V C -0.369 175.313 176.094 -0.688 0.000 1.054 135 V CA -0.553 61.524 62.300 -0.371 0.000 0.882 135 V CB 1.631 33.341 31.823 -0.187 0.000 1.002 135 V HN 0.679 nan 8.190 nan 0.000 0.424 136 H N 4.125 122.970 119.070 -0.375 0.000 2.458 136 H HA 0.583 5.139 4.556 -0.000 0.000 0.330 136 H C -0.760 174.300 175.328 -0.447 0.000 1.111 136 H CA -0.311 55.532 56.048 -0.342 0.000 1.245 136 H CB 1.464 31.135 29.762 -0.151 0.000 1.456 136 H HN 0.633 nan 8.280 nan 0.000 0.488 137 H N 2.675 121.820 119.070 0.125 0.000 2.670 137 H HA 0.140 4.696 4.556 -0.000 0.000 0.361 137 H C -1.706 173.541 175.328 -0.134 0.000 1.169 137 H CA -2.377 53.676 56.048 0.007 0.000 1.198 137 H CB 1.864 31.697 29.762 0.118 0.000 1.700 137 H HN 0.413 nan 8.280 nan 0.000 0.542 138 P HA -0.077 nan 4.420 nan 0.000 0.239 138 P C 0.796 177.891 177.300 -0.341 0.000 1.184 138 P CA 0.871 63.784 63.100 -0.311 0.000 0.760 138 P CB -0.002 31.452 31.700 -0.410 0.000 0.884 139 Y N 1.008 121.205 120.300 -0.171 0.000 2.181 139 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 139 Y C 2.683 178.538 175.900 -0.075 0.000 1.146 139 Y CA 1.697 59.584 58.100 -0.356 0.000 1.164 139 Y CB -1.651 36.548 38.460 -0.435 0.000 0.982 139 Y HN -0.006 nan 8.280 nan 0.000 0.515 140 T N -0.652 114.000 114.554 0.162 0.000 2.635 140 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 140 T C 2.057 176.834 174.700 0.127 0.000 1.040 140 T CA 1.726 63.922 62.100 0.160 0.000 1.156 140 T CB -0.680 68.257 68.868 0.116 0.000 0.863 140 T HN 0.319 nan 8.240 nan 0.000 0.430 141 S N 2.019 117.747 115.700 0.048 0.000 2.359 141 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 141 S C 2.086 176.757 174.600 0.118 0.000 1.039 141 S CA 1.149 59.368 58.200 0.032 0.000 1.042 141 S CB -0.799 62.333 63.200 -0.114 0.000 0.915 141 S HN 0.344 nan 8.310 nan 0.000 0.439 142 L N 1.420 122.712 121.223 0.115 0.000 1.971 142 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 142 L C 2.944 180.023 176.870 0.350 0.000 1.072 142 L CA 1.759 56.735 54.840 0.226 0.000 0.758 142 L CB -0.714 41.486 42.059 0.235 0.000 0.889 142 L HN 0.351 nan 8.230 nan 0.000 0.433 143 E N 0.117 120.570 120.200 0.421 0.000 2.130 143 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 143 E C 2.084 178.934 176.600 0.417 0.000 0.998 143 E CA 1.867 58.541 56.400 0.455 0.000 0.806 143 E CB 0.024 29.988 29.700 0.440 0.000 0.738 143 E HN 0.402 nan 8.360 nan 0.000 0.459 144 Q N 0.564 120.546 119.800 0.303 0.000 2.002 144 Q HA -0.139 4.200 4.340 -0.000 0.000 0.204 144 Q C 2.015 178.178 176.000 0.271 0.000 0.988 144 Q CA 2.544 58.495 55.803 0.246 0.000 0.843 144 Q CB -0.694 28.139 28.738 0.159 0.000 0.908 144 Q HN 0.264 nan 8.270 nan 0.000 0.420 145 A N -0.448 122.532 122.820 0.267 0.000 1.986 145 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 145 A C 1.997 179.752 177.584 0.285 0.000 1.171 145 A CA 1.584 53.773 52.037 0.253 0.000 0.640 145 A CB -1.006 18.150 19.000 0.260 0.000 0.811 145 A HN 0.608 nan 8.150 nan 0.000 0.451 146 F N -0.396 119.661 119.950 0.178 0.000 2.163 146 F HA -0.093 4.433 4.527 -0.000 0.000 0.297 146 F C 2.303 178.174 175.800 0.119 0.000 1.094 146 F CA 1.871 59.955 58.000 0.140 0.000 1.290 146 F CB -0.507 38.579 39.000 0.143 0.000 1.017 146 F HN 0.436 nan 8.300 nan 0.000 0.483 147 H N 0.468 119.577 119.070 0.065 0.000 2.319 147 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 147 H C 0.991 176.269 175.328 -0.083 0.000 1.092 147 H CA 1.936 57.948 56.048 -0.059 0.000 1.302 147 H CB -0.410 29.391 29.762 0.065 0.000 1.373 147 H HN 0.249 nan 8.280 nan 0.000 0.497 148 D N -0.414 120.089 120.400 0.171 0.000 2.338 148 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 148 D C 1.395 177.711 176.300 0.025 0.000 1.095 148 D CA 0.835 54.898 54.000 0.105 0.000 0.888 148 D CB -0.416 40.447 40.800 0.106 0.000 0.899 148 D HN 0.606 nan 8.370 nan 0.000 0.525 149 G N 1.150 109.916 108.800 -0.056 0.000 2.166 149 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 149 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 149 G C 1.152 176.055 174.900 0.005 0.000 0.986 149 G CA 0.528 45.581 45.100 -0.078 0.000 0.683 149 G HN 0.450 nan 8.290 nan 0.000 0.527 150 I N 0.265 120.870 120.570 0.058 0.000 2.233 150 I HA 0.092 4.261 4.170 -0.000 0.000 0.243 150 I C 1.752 177.936 176.117 0.112 0.000 1.093 150 I CA 1.508 62.859 61.300 0.085 0.000 1.380 150 I CB -0.178 37.887 38.000 0.108 0.000 1.067 150 I HN 0.523 nan 8.210 nan 0.000 0.413 151 I N -0.556 120.117 120.570 0.171 0.000 2.493 151 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 151 I C 0.019 176.304 176.117 0.280 0.000 0.998 151 I CA -0.908 60.519 61.300 0.212 0.000 1.137 151 I CB 1.362 39.512 38.000 0.250 0.000 1.310 151 I HN 0.086 nan 8.210 nan 0.000 0.445 152 N N 4.927 123.763 118.700 0.227 0.000 2.327 152 N HA -0.015 4.725 4.740 -0.000 0.000 0.257 152 N C 0.536 176.254 175.510 0.347 0.000 1.281 152 N CA -0.113 53.089 53.050 0.253 0.000 0.942 152 N CB 0.755 39.330 38.487 0.147 0.000 1.199 152 N HN 0.901 nan 8.380 nan 0.000 0.532 153 Q N 0.490 120.497 119.800 0.346 0.000 2.084 153 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 153 Q C 1.692 177.707 176.000 0.026 0.000 0.978 153 Q CA 1.755 57.642 55.803 0.140 0.000 0.844 153 Q CB -0.289 28.531 28.738 0.136 0.000 0.898 153 Q HN 0.803 nan 8.270 nan 0.000 0.426 154 K N 0.087 120.528 120.400 0.069 0.000 2.032 154 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 154 K C 2.160 178.823 176.600 0.106 0.000 1.048 154 K CA 1.709 58.032 56.287 0.059 0.000 0.927 154 K CB -0.022 32.503 32.500 0.041 0.000 0.712 154 K HN 0.258 nan 8.250 nan 0.000 0.441 155 Q N 0.551 120.428 119.800 0.127 0.000 2.030 155 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 155 Q C 2.231 178.363 176.000 0.220 0.000 0.986 155 Q CA 1.740 57.654 55.803 0.184 0.000 0.843 155 Q CB -0.337 28.504 28.738 0.172 0.000 0.904 155 Q HN 0.287 nan 8.270 nan 0.000 0.420 156 L N 1.426 122.742 121.223 0.156 0.000 1.978 156 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 156 L C 2.341 179.315 176.870 0.173 0.000 1.075 156 L CA 2.117 57.033 54.840 0.127 0.000 0.767 156 L CB -0.637 41.339 42.059 -0.138 0.000 0.890 156 L HN 0.270 nan 8.230 nan 0.000 0.434 157 E N -1.166 119.082 120.200 0.080 0.000 2.085 157 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 157 E C 2.202 178.945 176.600 0.238 0.000 0.994 157 E CA 1.761 58.221 56.400 0.100 0.000 0.801 157 E CB -0.367 29.343 29.700 0.018 0.000 0.743 157 E HN 0.548 nan 8.360 nan 0.000 0.453 158 F N 1.263 121.275 119.950 0.103 0.000 2.075 158 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 158 F C 2.306 178.198 175.800 0.155 0.000 1.113 158 F CA 1.749 59.813 58.000 0.107 0.000 1.218 158 F CB -0.833 38.210 39.000 0.071 0.000 0.984 158 F HN 0.056 nan 8.300 nan 0.000 0.472 159 A N 0.363 123.273 122.820 0.150 0.000 1.940 159 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 159 A C 2.322 179.969 177.584 0.104 0.000 1.176 159 A CA 1.497 53.575 52.037 0.069 0.000 0.631 159 A CB -1.818 17.282 19.000 0.167 0.000 0.814 159 A HN 0.763 nan 8.150 nan 0.000 0.446 160 W N 1.281 122.604 121.300 0.039 0.000 2.363 160 W HA -0.132 4.528 4.660 -0.000 0.000 0.296 160 W C 2.072 178.657 176.519 0.110 0.000 1.212 160 W CA 1.809 59.222 57.345 0.112 0.000 1.260 160 W CB -0.485 29.037 29.460 0.104 0.000 1.131 160 W HN 0.406 nan 8.180 nan 0.000 0.530 161 S N 0.955 116.830 115.700 0.293 0.000 2.368 161 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 161 S C 1.842 176.500 174.600 0.097 0.000 1.029 161 S CA 1.541 59.855 58.200 0.190 0.000 0.988 161 S CB -0.485 62.767 63.200 0.087 0.000 0.838 161 S HN 0.209 nan 8.310 nan 0.000 0.462 162 I N 1.212 121.757 120.570 -0.041 0.000 2.163 162 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 162 I C 2.187 178.277 176.117 -0.045 0.000 1.085 162 I CA 0.952 62.243 61.300 -0.016 0.000 1.347 162 I CB -0.502 37.423 38.000 -0.125 0.000 1.044 162 I HN 0.145 nan 8.210 nan 0.000 0.408 163 V N 1.167 121.021 119.914 -0.101 0.000 2.287 163 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 163 V C 2.005 178.066 176.094 -0.055 0.000 1.053 163 V CA 2.416 64.579 62.300 -0.227 0.000 1.027 163 V CB -1.016 30.549 31.823 -0.430 0.000 0.646 163 V HN 0.496 nan 8.190 nan 0.000 0.447 164 N N 0.101 118.889 118.700 0.146 0.000 2.104 164 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 164 N C 1.463 177.127 175.510 0.257 0.000 1.024 164 N CA 1.531 54.774 53.050 0.321 0.000 0.853 164 N CB -0.220 38.476 38.487 0.348 0.000 1.008 164 N HN 0.505 nan 8.380 nan 0.000 0.424 165 D N 0.396 120.889 120.400 0.155 0.000 2.178 165 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 165 D C 2.123 178.323 176.300 -0.167 0.000 0.974 165 D CA 0.833 54.881 54.000 0.080 0.000 0.841 165 D CB -0.384 40.467 40.800 0.085 0.000 0.953 165 D HN 0.271 nan 8.370 nan 0.000 0.478 166 S N -0.032 115.517 115.700 -0.253 0.000 2.440 166 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 166 S C 1.693 175.952 174.600 -0.570 0.000 1.010 166 S CA 0.579 58.530 58.200 -0.415 0.000 0.972 166 S CB -0.886 62.022 63.200 -0.488 0.000 0.774 166 S HN 0.299 nan 8.310 nan 0.000 0.501 167 Y N 1.562 121.437 120.300 -0.708 0.000 2.542 167 Y HA 0.399 4.949 4.550 -0.000 0.000 0.326 167 Y C 1.942 177.177 175.900 -1.109 0.000 1.218 167 Y CA 0.258 57.715 58.100 -1.072 0.000 1.277 167 Y CB -0.418 36.996 38.460 -1.743 0.000 1.064 167 Y HN 0.481 nan 8.280 nan 0.000 0.499 168 A N -1.203 121.294 122.820 -0.538 0.000 2.508 168 A HA 0.166 4.486 4.320 -0.000 0.000 0.257 168 A C 1.613 179.142 177.584 -0.091 0.000 1.226 168 A CA 0.507 52.458 52.037 -0.144 0.000 0.947 168 A CB -0.133 18.930 19.000 0.105 0.000 1.079 168 A HN 0.279 nan 8.150 nan 0.000 0.531 169 S N -1.099 114.495 115.700 -0.177 0.000 2.559 169 S HA 0.158 4.628 4.470 -0.000 0.000 0.226 169 S C 0.931 175.465 174.600 -0.109 0.000 1.030 169 S CA 1.081 59.205 58.200 -0.126 0.000 0.956 169 S CB -0.368 62.731 63.200 -0.167 0.000 0.900 169 S HN 1.819 nan 8.310 nan 0.000 0.510 170 S N 0.461 116.080 115.700 -0.136 0.000 3.586 170 S HA -0.173 4.297 4.470 -0.000 0.000 0.309 170 S C 0.564 175.087 174.600 -0.128 0.000 1.195 170 S CA 0.768 58.909 58.200 -0.099 0.000 0.895 170 S CB -2.760 60.418 63.200 -0.037 0.000 0.983 170 S HN 0.584 nan 8.310 nan 0.000 0.563 171 L N 0.718 121.825 121.223 -0.193 0.000 2.291 171 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 171 L C 2.988 179.734 176.870 -0.206 0.000 1.120 171 L CA 1.518 56.238 54.840 -0.200 0.000 0.799 171 L CB -0.602 41.307 42.059 -0.250 0.000 0.925 171 L HN 0.984 nan 8.230 nan 0.000 0.446 172 C N -1.589 117.579 119.300 -0.220 0.000 2.430 172 C HA -0.081 4.379 4.460 -0.000 0.000 0.288 172 C C 2.075 177.000 174.990 -0.108 0.000 1.448 172 C CA -0.067 58.848 59.018 -0.171 0.000 1.784 172 C CB -1.421 26.245 27.740 -0.124 0.000 1.776 172 C HN 0.470 nan 8.230 nan 0.000 0.547 173 L N -0.855 120.309 121.223 -0.098 0.000 2.616 173 L HA 0.307 4.647 4.340 -0.000 0.000 0.229 173 L C 2.122 178.934 176.870 -0.097 0.000 1.110 173 L CA 0.438 55.234 54.840 -0.073 0.000 0.884 173 L CB -0.157 41.876 42.059 -0.044 0.000 1.115 173 L HN 0.272 nan 8.230 nan 0.000 0.481 174 M N -1.005 118.518 119.600 -0.128 0.000 2.279 174 M HA 0.379 4.859 4.480 -0.000 0.000 0.299 174 M C 0.256 176.434 176.300 -0.203 0.000 0.970 174 M CA 0.079 55.297 55.300 -0.138 0.000 1.065 174 M CB 1.198 33.734 32.600 -0.106 0.000 1.669 174 M HN 0.069 nan 8.290 nan 0.000 0.582 175 A N -0.759 121.914 122.820 -0.244 0.000 2.549 175 A HA 0.670 4.989 4.320 -0.000 0.000 0.297 175 A C -1.227 176.177 177.584 -0.300 0.000 1.061 175 A CA -0.800 51.054 52.037 -0.305 0.000 0.690 175 A CB 0.805 19.665 19.000 -0.234 0.000 1.287 175 A HN 0.239 nan 8.150 nan 0.000 0.402 176 H N 1.739 120.749 119.070 -0.099 0.000 2.764 176 H HA 0.136 4.692 4.556 -0.000 0.000 0.341 176 H C -1.673 173.590 175.328 -0.109 0.000 1.072 176 H CA -1.250 54.774 56.048 -0.039 0.000 1.444 176 H CB 0.605 30.444 29.762 0.129 0.000 1.458 176 H HN 0.359 nan 8.280 nan 0.000 0.572 177 P HA -0.270 nan 4.420 nan 0.000 0.220 177 P C 1.568 178.787 177.300 -0.136 0.000 1.155 177 P CA 1.908 64.971 63.100 -0.062 0.000 0.880 177 P CB 0.040 31.736 31.700 -0.006 0.000 0.790 178 H N -0.782 118.151 119.070 -0.228 0.000 2.428 178 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 178 H C 1.618 176.588 175.328 -0.596 0.000 1.062 178 H CA 1.266 57.033 56.048 -0.468 0.000 1.350 178 H CB -1.068 28.450 29.762 -0.406 0.000 1.403 178 H HN 0.244 nan 8.280 nan 0.000 0.533 179 Q N 0.294 119.568 119.800 -0.877 0.000 2.046 179 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 179 Q C 2.586 178.424 176.000 -0.270 0.000 0.975 179 Q CA 1.289 56.800 55.803 -0.487 0.000 0.836 179 Q CB -0.052 28.457 28.738 -0.382 0.000 0.896 179 Q HN 0.296 nan 8.270 nan 0.000 0.428 180 L N 0.938 121.990 121.223 -0.284 0.000 2.046 180 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 180 L C 2.200 178.933 176.870 -0.228 0.000 1.077 180 L CA 2.025 56.717 54.840 -0.246 0.000 0.747 180 L CB -0.775 41.107 42.059 -0.295 0.000 0.896 180 L HN 0.143 nan 8.230 nan 0.000 0.432 181 A N -1.198 121.448 122.820 -0.289 0.000 1.883 181 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 181 A C 2.130 179.656 177.584 -0.097 0.000 1.186 181 A CA 1.989 53.879 52.037 -0.246 0.000 0.624 181 A CB -1.113 17.702 19.000 -0.309 0.000 0.822 181 A HN 0.542 nan 8.150 nan 0.000 0.444 182 Y N -0.037 120.231 120.300 -0.052 0.000 2.181 182 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 182 Y C 2.973 178.859 175.900 -0.024 0.000 1.146 182 Y CA 0.329 58.417 58.100 -0.020 0.000 1.164 182 Y CB -1.227 37.216 38.460 -0.028 0.000 0.982 182 Y HN 0.334 nan 8.280 nan 0.000 0.515 183 A N 0.308 123.189 122.820 0.102 0.000 1.851 183 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 183 A C 2.566 180.174 177.584 0.040 0.000 1.195 183 A CA 2.437 54.497 52.037 0.039 0.000 0.622 183 A CB -1.399 17.584 19.000 -0.029 0.000 0.831 183 A HN 0.403 nan 8.150 nan 0.000 0.444 184 A N -0.520 122.299 122.820 -0.001 0.000 1.917 184 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 184 A C 2.235 179.862 177.584 0.073 0.000 1.182 184 A CA 1.760 53.797 52.037 -0.000 0.000 0.633 184 A CB -0.700 18.262 19.000 -0.064 0.000 0.819 184 A HN 0.500 nan 8.150 nan 0.000 0.448 185 L N -1.010 120.278 121.223 0.107 0.000 2.017 185 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 185 L C 2.630 179.592 176.870 0.154 0.000 1.073 185 L CA 1.222 56.157 54.840 0.158 0.000 0.745 185 L CB -0.471 41.706 42.059 0.197 0.000 0.894 185 L HN 0.396 nan 8.230 nan 0.000 0.432 186 L N -0.587 120.713 121.223 0.129 0.000 1.994 186 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 186 L C 2.450 179.392 176.870 0.119 0.000 1.071 186 L CA 1.424 56.326 54.840 0.104 0.000 0.745 186 L CB -0.486 41.618 42.059 0.074 0.000 0.892 186 L HN 0.169 nan 8.230 nan 0.000 0.431 187 I N -0.864 119.783 120.570 0.128 0.000 2.151 187 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 187 I C 2.841 179.117 176.117 0.264 0.000 1.080 187 I CA 1.602 63.003 61.300 0.168 0.000 1.339 187 I CB -0.428 37.666 38.000 0.158 0.000 1.039 187 I HN 0.315 nan 8.210 nan 0.000 0.409 188 S N 0.584 116.475 115.700 0.318 0.000 2.363 188 S HA -0.212 4.258 4.470 -0.000 0.000 0.218 188 S C 1.769 176.500 174.600 0.217 0.000 1.035 188 S CA 1.810 60.289 58.200 0.465 0.000 1.043 188 S CB -0.360 63.111 63.200 0.452 0.000 0.986 188 S HN 0.580 nan 8.310 nan 0.000 0.423 189 C N 2.918 122.317 119.300 0.164 0.000 2.449 189 C HA 0.243 4.703 4.460 -0.000 0.000 0.322 189 C C 2.594 177.627 174.990 0.072 0.000 1.309 189 C CA -0.582 58.496 59.018 0.100 0.000 1.657 189 C CB -2.758 25.045 27.740 0.104 0.000 1.718 189 C HN 0.863 nan 8.230 nan 0.000 0.596 190 C N 0.356 119.702 119.300 0.077 0.000 2.409 190 C HA -0.088 4.372 4.460 -0.000 0.000 0.284 190 C C 2.161 177.171 174.990 0.034 0.000 1.354 190 C CA 1.072 60.124 59.018 0.057 0.000 1.787 190 C CB -1.176 26.604 27.740 0.066 0.000 1.900 190 C HN 0.695 nan 8.230 nan 0.000 0.520 191 N N 0.830 119.543 118.700 0.021 0.000 2.415 191 N HA 0.042 4.782 4.740 -0.000 0.000 0.174 191 N C -0.359 175.158 175.510 0.011 0.000 1.048 191 N CA 0.607 53.662 53.050 0.008 0.000 0.895 191 N CB -0.239 38.241 38.487 -0.011 0.000 1.036 191 N HN 0.639 nan 8.380 nan 0.000 0.449 192 D N 1.560 121.971 120.400 0.019 0.000 2.338 192 D HA -0.028 4.611 4.640 -0.000 0.000 0.255 192 D C 0.891 177.205 176.300 0.023 0.000 1.237 192 D CA 0.128 54.141 54.000 0.022 0.000 0.883 192 D CB 1.544 42.363 40.800 0.032 0.000 1.087 192 D HN 0.288 nan 8.370 nan 0.000 0.485 193 E N 2.538 122.748 120.200 0.017 0.000 2.268 193 E HA -0.166 4.183 4.350 -0.000 0.000 0.195 193 E C 0.823 177.433 176.600 0.017 0.000 0.995 193 E CA 0.862 57.271 56.400 0.016 0.000 0.836 193 E CB 0.354 30.061 29.700 0.011 0.000 0.763 193 E HN 0.288 nan 8.360 nan 0.000 0.491 194 N N -0.456 118.256 118.700 0.020 0.000 2.278 194 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 194 N C 1.721 177.246 175.510 0.026 0.000 1.023 194 N CA 1.374 54.437 53.050 0.021 0.000 0.862 194 N CB -0.645 37.855 38.487 0.021 0.000 1.003 194 N HN 0.043 nan 8.380 nan 0.000 0.431 195 T N 2.759 117.335 114.554 0.036 0.000 2.684 195 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 195 T C 2.101 176.826 174.700 0.041 0.000 1.036 195 T CA 0.749 62.877 62.100 0.047 0.000 1.148 195 T CB -0.300 68.606 68.868 0.064 0.000 0.863 195 T HN 0.128 nan 8.240 nan 0.000 0.436 196 I N 1.416 122.007 120.570 0.035 0.000 2.087 196 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 196 I C -0.654 175.469 176.117 0.011 0.000 1.054 196 I CA 1.796 63.111 61.300 0.026 0.000 1.311 196 I CB -1.326 36.688 38.000 0.023 0.000 1.024 196 I HN 0.222 nan 8.210 nan 0.000 0.402 197 P HA -0.218 nan 4.420 nan 0.000 0.216 197 P C 1.323 178.621 177.300 -0.004 0.000 1.157 197 P CA 1.781 64.882 63.100 0.001 0.000 0.880 197 P CB -0.058 31.645 31.700 0.005 0.000 0.791 198 K N -0.761 119.643 120.400 0.007 0.000 2.063 198 K HA -0.112 4.207 4.320 -0.000 0.000 0.208 198 K C 2.123 178.719 176.600 -0.006 0.000 1.048 198 K CA 1.208 57.500 56.287 0.008 0.000 0.928 198 K CB -0.766 31.750 32.500 0.026 0.000 0.713 198 K HN 0.169 nan 8.250 nan 0.000 0.442 199 L N 0.884 122.105 121.223 -0.003 0.000 2.093 199 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 199 L C 2.276 179.077 176.870 -0.116 0.000 1.085 199 L CA 0.911 55.730 54.840 -0.035 0.000 0.755 199 L CB -0.361 41.704 42.059 0.011 0.000 0.904 199 L HN 0.193 nan 8.230 nan 0.000 0.435 200 L N -0.566 120.612 121.223 -0.076 0.000 2.191 200 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 200 L C 2.190 178.996 176.870 -0.107 0.000 1.103 200 L CA 0.888 55.673 54.840 -0.091 0.000 0.769 200 L CB -0.615 41.416 42.059 -0.047 0.000 0.908 200 L HN 0.340 nan 8.230 nan 0.000 0.438 201 D N 0.217 120.567 120.400 -0.083 0.000 2.084 201 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 201 D C 2.169 178.405 176.300 -0.106 0.000 0.990 201 D CA 1.243 55.202 54.000 -0.068 0.000 0.826 201 D CB -0.104 40.674 40.800 -0.036 0.000 0.971 201 D HN 0.174 nan 8.370 nan 0.000 0.453 202 L N 0.869 121.993 121.223 -0.165 0.000 2.129 202 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 202 L C 1.120 177.768 176.870 -0.370 0.000 1.087 202 L CA 0.874 55.572 54.840 -0.237 0.000 0.757 202 L CB -0.688 41.166 42.059 -0.342 0.000 0.896 202 L HN 0.032 nan 8.230 nan 0.000 0.434 203 I N 0.394 120.706 120.570 -0.430 0.000 2.379 203 I HA 0.059 4.229 4.170 -0.000 0.000 0.290 203 I C 0.411 176.470 176.117 -0.097 0.000 1.063 203 I CA 0.029 61.144 61.300 -0.309 0.000 1.351 203 I CB 0.146 37.975 38.000 -0.285 0.000 1.410 203 I HN 0.036 nan 8.210 nan 0.000 0.505 204 K N 3.939 124.335 120.400 -0.007 0.000 2.118 204 K HA 0.218 4.538 4.320 -0.000 0.000 0.267 204 K C 1.258 177.882 176.600 0.039 0.000 0.991 204 K CA -0.329 55.972 56.287 0.023 0.000 0.916 204 K CB 1.433 33.965 32.500 0.053 0.000 1.041 204 K HN 0.690 nan 8.250 nan 0.000 0.455 205 S N 0.774 116.493 115.700 0.031 0.000 2.407 205 S HA -0.214 4.256 4.470 -0.000 0.000 0.235 205 S C 1.515 176.153 174.600 0.062 0.000 1.036 205 S CA 2.066 60.290 58.200 0.040 0.000 1.013 205 S CB -0.742 62.475 63.200 0.028 0.000 0.820 205 S HN 0.691 nan 8.310 nan 0.000 0.476 206 T N 1.595 116.189 114.554 0.067 0.000 2.929 206 T HA -0.061 4.289 4.350 -0.000 0.000 0.271 206 T C 1.104 175.876 174.700 0.119 0.000 1.085 206 T CA 1.447 63.597 62.100 0.084 0.000 1.125 206 T CB -0.322 68.596 68.868 0.083 0.000 0.874 206 T HN 0.563 nan 8.240 nan 0.000 0.494 207 D N 0.746 121.219 120.400 0.122 0.000 2.379 207 D HA 0.276 4.916 4.640 -0.000 0.000 0.218 207 D C 2.471 178.830 176.300 0.099 0.000 1.006 207 D CA 0.756 54.829 54.000 0.122 0.000 0.893 207 D CB -0.451 40.435 40.800 0.143 0.000 1.019 207 D HN 0.337 nan 8.370 nan 0.000 0.503 208 A N 1.839 124.711 122.820 0.087 0.000 1.899 208 A HA -0.329 3.991 4.320 -0.000 0.000 0.230 208 A C 2.067 179.712 177.584 0.101 0.000 1.593 208 A CA 2.215 54.299 52.037 0.078 0.000 0.728 208 A CB -1.514 17.535 19.000 0.082 0.000 0.848 208 A HN 0.290 nan 8.150 nan 0.000 0.490 209 F N 0.436 120.385 119.950 -0.002 0.000 2.095 209 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 209 F C 2.287 178.076 175.800 -0.018 0.000 1.104 209 F CA 2.370 60.365 58.000 -0.009 0.000 1.232 209 F CB -0.147 38.847 39.000 -0.010 0.000 0.987 209 F HN 0.076 nan 8.300 nan 0.000 0.475 210 K N 0.361 120.775 120.400 0.023 0.000 2.032 210 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 210 K C 2.260 178.764 176.600 -0.160 0.000 1.048 210 K CA 1.541 57.768 56.287 -0.100 0.000 0.927 210 K CB -1.151 31.337 32.500 -0.022 0.000 0.712 210 K HN 0.253 nan 8.250 nan 0.000 0.441 211 V N 1.907 121.769 119.914 -0.086 0.000 2.252 211 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 211 V C 2.421 178.450 176.094 -0.108 0.000 1.056 211 V CA 1.752 64.013 62.300 -0.064 0.000 1.022 211 V CB -0.414 31.413 31.823 0.008 0.000 0.641 211 V HN 0.216 nan 8.190 nan 0.000 0.445 212 I N -0.575 119.909 120.570 -0.144 0.000 2.208 212 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 212 I C 2.432 178.400 176.117 -0.248 0.000 1.097 212 I CA 1.498 62.694 61.300 -0.172 0.000 1.363 212 I CB -0.423 37.472 38.000 -0.175 0.000 1.051 212 I HN 0.336 nan 8.210 nan 0.000 0.413 213 L N 0.512 121.487 121.223 -0.412 0.000 2.013 213 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 213 L C 2.565 179.309 176.870 -0.209 0.000 1.073 213 L CA 1.941 56.547 54.840 -0.389 0.000 0.753 213 L CB -0.810 40.969 42.059 -0.466 0.000 0.890 213 L HN 0.288 nan 8.230 nan 0.000 0.432 214 C N -1.405 117.785 119.300 -0.183 0.000 2.418 214 C HA -0.190 4.270 4.460 -0.000 0.000 0.280 214 C C 2.707 177.636 174.990 -0.102 0.000 1.223 214 C CA 1.159 60.090 59.018 -0.146 0.000 1.736 214 C CB -1.002 26.651 27.740 -0.146 0.000 2.056 214 C HN 0.539 nan 8.230 nan 0.000 0.459 215 V N 0.560 120.430 119.914 -0.074 0.000 2.313 215 V HA -0.377 3.743 4.120 -0.000 0.000 0.253 215 V C 2.407 178.506 176.094 0.009 0.000 1.070 215 V CA 2.433 64.719 62.300 -0.022 0.000 1.057 215 V CB -0.972 30.845 31.823 -0.010 0.000 0.653 215 V HN 0.649 nan 8.190 nan 0.000 0.450 216 Q N -0.533 119.267 119.800 -0.000 0.000 1.993 216 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 216 Q C 2.640 178.684 176.000 0.073 0.000 0.984 216 Q CA 1.570 57.433 55.803 0.100 0.000 0.837 216 Q CB -0.074 28.694 28.738 0.050 0.000 0.902 216 Q HN 0.476 nan 8.270 nan 0.000 0.423 217 R N 0.305 120.794 120.500 -0.017 0.000 2.103 217 R HA -0.157 4.182 4.340 -0.000 0.000 0.242 217 R C 2.266 178.491 176.300 -0.124 0.000 1.142 217 R CA 1.249 57.307 56.100 -0.070 0.000 0.960 217 R CB -0.999 29.243 30.300 -0.097 0.000 0.858 217 R HN 0.432 nan 8.270 nan 0.000 0.439 218 I N 0.626 121.129 120.570 -0.111 0.000 2.127 218 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 218 I C 2.406 178.476 176.117 -0.078 0.000 1.075 218 I CA 1.443 62.666 61.300 -0.129 0.000 1.334 218 I CB -0.345 37.628 38.000 -0.046 0.000 1.040 218 I HN 0.047 nan 8.210 nan 0.000 0.405 219 I N 0.545 121.114 120.570 -0.002 0.000 2.163 219 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 219 I C 2.806 178.765 176.117 -0.263 0.000 1.085 219 I CA 1.901 63.201 61.300 -0.001 0.000 1.347 219 I CB -0.563 37.444 38.000 0.011 0.000 1.044 219 I HN 0.353 nan 8.210 nan 0.000 0.408 220 S N 1.325 116.655 115.700 -0.616 0.000 2.383 220 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 220 S C 2.019 176.478 174.600 -0.235 0.000 1.030 220 S CA 1.155 58.863 58.200 -0.820 0.000 1.002 220 S CB -1.018 61.799 63.200 -0.639 0.000 0.829 220 S HN 0.404 nan 8.310 nan 0.000 0.467 221 I N 0.595 121.058 120.570 -0.177 0.000 2.113 221 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 221 I C 2.362 178.418 176.117 -0.102 0.000 1.064 221 I CA 2.137 63.333 61.300 -0.173 0.000 1.320 221 I CB -0.558 37.175 38.000 -0.444 0.000 1.028 221 I HN 0.320 nan 8.210 nan 0.000 0.406 222 Y N -1.485 118.869 120.300 0.090 0.000 2.509 222 Y HA -0.156 4.394 4.550 -0.000 0.000 0.293 222 Y C 0.914 176.793 175.900 -0.036 0.000 1.133 222 Y CA 0.337 58.482 58.100 0.076 0.000 1.283 222 Y CB -0.019 38.531 38.460 0.150 0.000 1.001 222 Y HN 0.157 nan 8.280 nan 0.000 0.555 223 Y N -1.508 118.828 120.300 0.061 0.000 2.774 223 Y HA 0.216 4.766 4.550 -0.000 0.000 0.305 223 Y C 0.215 176.159 175.900 0.074 0.000 1.067 223 Y CA -0.790 57.330 58.100 0.033 0.000 1.304 223 Y CB -0.317 38.109 38.460 -0.058 0.000 1.209 223 Y HN 0.151 nan 8.280 nan 0.000 0.543 224 F N -0.567 119.385 119.950 0.004 0.000 3.051 224 F HA 0.177 4.704 4.527 -0.000 0.000 0.341 224 F C 0.934 176.730 175.800 -0.006 0.000 1.227 224 F CA 0.164 58.162 58.000 -0.004 0.000 1.030 224 F CB 0.840 39.822 39.000 -0.030 0.000 1.381 224 F HN 0.141 nan 8.300 nan 0.000 0.507 225 E N -0.454 119.829 120.200 0.139 0.000 2.679 225 E HA 0.013 4.362 4.350 -0.000 0.000 0.221 225 E C 0.093 176.702 176.600 0.014 0.000 0.928 225 E CA 0.287 56.716 56.400 0.049 0.000 1.296 225 E CB 0.534 30.270 29.700 0.060 0.000 1.235 225 E HN 0.300 nan 8.360 nan 0.000 0.622 226 D N -0.345 120.031 120.400 -0.040 0.000 2.454 226 D HA 0.148 4.787 4.640 -0.000 0.000 0.219 226 D C 1.302 177.562 176.300 -0.066 0.000 1.081 226 D CA 0.132 54.047 54.000 -0.141 0.000 0.867 226 D CB 0.611 41.128 40.800 -0.472 0.000 1.054 226 D HN 0.126 nan 8.370 nan 0.000 0.500 227 I N 0.477 121.056 120.570 0.016 0.000 2.852 227 I HA 0.024 4.194 4.170 -0.000 0.000 0.264 227 I C 1.722 177.883 176.117 0.073 0.000 1.179 227 I CA 0.781 62.121 61.300 0.066 0.000 1.480 227 I CB 0.200 38.274 38.000 0.124 0.000 1.111 227 I HN -0.173 nan 8.210 nan 0.000 0.441 228 E N 0.520 120.767 120.200 0.078 0.000 2.110 228 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 228 E C 2.265 178.885 176.600 0.034 0.000 0.988 228 E CA 1.431 57.866 56.400 0.058 0.000 0.804 228 E CB -0.287 29.433 29.700 0.035 0.000 0.745 228 E HN 0.496 nan 8.360 nan 0.000 0.458 229 A N 0.264 123.097 122.820 0.022 0.000 1.930 229 A HA 0.078 4.397 4.320 -0.000 0.000 0.215 229 A C 2.293 179.887 177.584 0.017 0.000 1.176 229 A CA 1.428 53.473 52.037 0.014 0.000 0.632 229 A CB -0.555 18.448 19.000 0.004 0.000 0.819 229 A HN 0.280 nan 8.150 nan 0.000 0.445 230 A N -0.117 122.715 122.820 0.020 0.000 1.969 230 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 230 A C 2.325 179.928 177.584 0.032 0.000 1.169 230 A CA 1.683 53.735 52.037 0.025 0.000 0.635 230 A CB -0.724 18.294 19.000 0.031 0.000 0.810 230 A HN 0.987 nan 8.150 nan 0.000 0.445 231 A N -0.921 121.921 122.820 0.037 0.000 2.119 231 A HA 0.371 4.691 4.320 -0.000 0.000 0.217 231 A C 1.074 178.676 177.584 0.030 0.000 1.153 231 A CA 0.388 52.448 52.037 0.038 0.000 0.692 231 A CB -0.301 18.727 19.000 0.047 0.000 0.799 231 A HN 0.451 nan 8.150 nan 0.000 0.458 232 L N 0.000 121.238 121.223 0.025 0.000 2.949 232 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 232 L CA 0.000 54.852 54.840 0.020 0.000 0.813 232 L CB 0.000 42.070 42.059 0.018 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502