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 1v43_1_A DATA FIRST_RESID 7 DATA SEQUENCE VIKMVEVKLE NLTKRFGNFT AVNKLNLTIK DGEFLVLLGP SGCGKTTTLR DATA SEQUENCE MIAGLEEPTE GRIYFGDRDV TYLPPKDRNI SMVFQXXXXX XHMTVYENIA DATA SEQUENCE FPLXXKKFPK DEIDKRVRWA AELLQIEELL NRYPAQLSGG QRQRVAVARA DATA SEQUENCE IVVEPDVLLM DEPLSNLDAK LRVAMRAEIK KLQQKLKVTT IYVTHDQVEA DATA SEQUENCE MTMGDRIAVM NRGQLLQIGS PTEVYLRPNS VFVATFIGAP EMNILEVSVG DATA SEQUENCE DGYLEGRGFR IELPQXXMDL LKDYVGKTVL FGIRPEHMTV EGVXXXXHMK DATA SEQUENCE RTARLIGKVD FVEALGTDTI LHVKFGDELV KVKLPGHIPI EPGREVKVIM DATA SEQUENCE DLDMIHVFDK DTEKAIV 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.045 176.094 -0.082 0.000 1.182 7 V CA 0.000 62.194 62.300 -0.178 0.000 1.235 7 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 8 I N 2.450 123.013 120.570 -0.011 0.000 2.575 8 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 8 I C 0.402 176.531 176.117 0.019 0.000 1.085 8 I CA -0.036 61.284 61.300 0.033 0.000 1.403 8 I CB 0.848 38.910 38.000 0.104 0.000 1.409 8 I HN 0.674 nan 8.210 nan 0.000 0.557 9 K N 5.854 126.259 120.400 0.008 0.000 2.166 9 K HA 0.609 4.929 4.320 -0.000 0.000 0.245 9 K C -0.682 175.914 176.600 -0.007 0.000 0.967 9 K CA -0.731 55.557 56.287 0.001 0.000 0.863 9 K CB 1.599 34.098 32.500 -0.002 0.000 1.107 9 K HN 0.430 nan 8.250 nan 0.000 0.436 10 M N 2.461 122.056 119.600 -0.008 0.000 2.080 10 M HA 0.213 4.693 4.480 -0.000 0.000 0.350 10 M C -1.056 175.227 176.300 -0.029 0.000 1.143 10 M CA -0.747 54.542 55.300 -0.017 0.000 1.064 10 M CB 1.085 33.682 32.600 -0.005 0.000 1.429 10 M HN 0.201 nan 8.290 nan 0.000 0.418 11 V N 3.058 122.936 119.914 -0.060 0.000 2.347 11 V HA 0.221 4.341 4.120 -0.000 0.000 0.280 11 V C 0.156 176.198 176.094 -0.087 0.000 1.021 11 V CA -0.778 61.477 62.300 -0.074 0.000 0.847 11 V CB 1.450 33.198 31.823 -0.124 0.000 0.990 11 V HN 0.757 nan 8.190 nan 0.000 0.444 12 E N 4.101 124.280 120.200 -0.034 0.000 2.360 12 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 12 E C -1.203 175.401 176.600 0.007 0.000 1.022 12 E CA -0.283 56.108 56.400 -0.016 0.000 0.887 12 E CB 1.315 31.017 29.700 0.004 0.000 0.990 12 E HN 0.477 nan 8.360 nan 0.000 0.426 13 V N 5.305 125.227 119.914 0.013 0.000 2.448 13 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 13 V C -0.430 175.744 176.094 0.133 0.000 1.025 13 V CA -0.725 61.633 62.300 0.097 0.000 0.859 13 V CB 1.645 33.478 31.823 0.018 0.000 0.988 13 V HN 0.652 nan 8.190 nan 0.000 0.431 14 K N 5.508 126.032 120.400 0.207 0.000 2.274 14 K HA 0.697 5.017 4.320 -0.000 0.000 0.262 14 K C -1.326 175.383 176.600 0.183 0.000 0.961 14 K CA -0.560 55.834 56.287 0.178 0.000 0.833 14 K CB 2.152 34.770 32.500 0.196 0.000 1.102 14 K HN 0.504 nan 8.250 nan 0.000 0.436 15 L N 3.232 124.526 121.223 0.118 0.000 2.298 15 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 15 L C -0.258 176.653 176.870 0.068 0.000 1.013 15 L CA -0.571 54.315 54.840 0.076 0.000 0.824 15 L CB 1.307 43.399 42.059 0.055 0.000 1.221 15 L HN 0.519 nan 8.230 nan 0.000 0.418 16 E N 3.876 124.111 120.200 0.057 0.000 2.145 16 E HA 0.115 4.465 4.350 -0.000 0.000 0.270 16 E C -0.169 176.442 176.600 0.018 0.000 0.906 16 E CA -0.582 55.852 56.400 0.056 0.000 0.761 16 E CB 1.354 31.115 29.700 0.101 0.000 1.116 16 E HN 0.535 nan 8.360 nan 0.000 0.408 17 N N 3.358 122.067 118.700 0.015 0.000 2.702 17 N HA -0.216 4.523 4.740 -0.000 0.000 0.255 17 N C -0.859 174.643 175.510 -0.014 0.000 0.983 17 N CA 0.345 53.395 53.050 0.001 0.000 0.768 17 N CB -0.449 38.040 38.487 0.004 0.000 0.918 17 N HN 0.593 nan 8.380 nan 0.000 0.540 18 L N 1.253 122.466 121.223 -0.017 0.000 2.360 18 L HA 0.159 4.499 4.340 -0.000 0.000 0.276 18 L C 0.527 177.377 176.870 -0.035 0.000 1.121 18 L CA 0.506 55.327 54.840 -0.032 0.000 0.845 18 L CB 0.851 42.894 42.059 -0.026 0.000 1.143 18 L HN 0.128 nan 8.230 nan 0.000 0.452 19 T N 3.176 117.703 114.554 -0.045 0.000 2.900 19 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 19 T C -1.005 173.655 174.700 -0.067 0.000 1.044 19 T CA -0.746 61.322 62.100 -0.052 0.000 0.995 19 T CB 2.303 71.141 68.868 -0.050 0.000 1.072 19 T HN 0.279 nan 8.240 nan 0.000 0.473 20 K N 2.732 123.087 120.400 -0.074 0.000 2.637 20 K HA 0.413 4.733 4.320 -0.000 0.000 0.248 20 K C -1.189 175.349 176.600 -0.103 0.000 0.971 20 K CA -0.750 55.470 56.287 -0.111 0.000 0.858 20 K CB 0.704 33.164 32.500 -0.067 0.000 1.170 20 K HN 0.660 nan 8.250 nan 0.000 0.443 21 R N 3.229 123.642 120.500 -0.145 0.000 2.393 21 R HA 0.482 4.821 4.340 -0.000 0.000 0.315 21 R C -1.059 175.199 176.300 -0.069 0.000 0.952 21 R CA -0.664 55.405 56.100 -0.051 0.000 0.842 21 R CB 0.648 30.926 30.300 -0.037 0.000 1.163 21 R HN 0.202 nan 8.270 nan 0.000 0.450 22 F N 3.672 123.650 119.950 0.048 0.000 2.515 22 F HA 0.315 4.842 4.527 -0.000 0.000 0.353 22 F C 1.590 177.444 175.800 0.089 0.000 1.213 22 F CA 0.909 58.958 58.000 0.082 0.000 1.194 22 F CB 0.679 39.759 39.000 0.133 0.000 1.488 22 F HN 1.101 nan 8.300 nan 0.000 0.619 23 G N 2.875 111.759 108.800 0.141 0.000 3.377 23 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.304 23 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.304 23 G C 1.381 176.344 174.900 0.106 0.000 1.366 23 G CA 0.552 45.718 45.100 0.110 0.000 1.020 23 G HN 0.558 nan 8.290 nan 0.000 0.621 24 N N 0.442 119.229 118.700 0.145 0.000 2.368 24 N HA 0.209 4.949 4.740 -0.000 0.000 0.178 24 N C 0.795 176.422 175.510 0.195 0.000 1.076 24 N CA 0.485 53.614 53.050 0.131 0.000 0.889 24 N CB 0.379 38.932 38.487 0.110 0.000 1.040 24 N HN 0.567 nan 8.380 nan 0.000 0.463 25 F N 3.174 123.170 119.950 0.077 0.000 2.413 25 F HA 0.322 4.849 4.527 -0.000 0.000 0.359 25 F C -0.158 175.711 175.800 0.116 0.000 1.122 25 F CA -0.464 57.582 58.000 0.077 0.000 1.160 25 F CB 0.654 39.692 39.000 0.063 0.000 1.146 25 F HN -0.238 nan 8.300 nan 0.000 0.514 26 T N 7.509 121.830 114.554 -0.388 0.000 2.776 26 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 26 T C 1.176 175.420 174.700 -0.760 0.000 0.921 26 T CA 0.325 62.195 62.100 -0.383 0.000 1.038 26 T CB 0.787 69.521 68.868 -0.224 0.000 0.910 26 T HN 0.766 nan 8.240 nan 0.000 0.536 27 A N 4.299 126.816 122.820 -0.506 0.000 1.970 27 A HA 0.267 4.586 4.320 -0.000 0.000 0.216 27 A C 0.855 178.330 177.584 -0.183 0.000 1.170 27 A CA 0.604 52.408 52.037 -0.387 0.000 0.645 27 A CB 0.407 19.481 19.000 0.123 0.000 0.816 27 A HN 0.576 nan 8.150 nan 0.000 0.447 28 V N 1.262 121.107 119.914 -0.115 0.000 2.524 28 V HA 0.293 4.412 4.120 -0.000 0.000 0.297 28 V C -1.162 174.880 176.094 -0.086 0.000 1.035 28 V CA -0.936 61.319 62.300 -0.075 0.000 0.867 28 V CB 1.568 33.377 31.823 -0.023 0.000 1.004 28 V HN 0.424 nan 8.190 nan 0.000 0.426 29 N N 4.558 123.205 118.700 -0.087 0.000 2.546 29 N HA 0.288 5.028 4.740 -0.000 0.000 0.238 29 N C 0.069 175.549 175.510 -0.049 0.000 0.984 29 N CA -0.347 52.658 53.050 -0.075 0.000 0.935 29 N CB 0.548 38.984 38.487 -0.085 0.000 1.122 29 N HN 0.660 nan 8.380 nan 0.000 0.510 30 K N 1.236 121.613 120.400 -0.039 0.000 3.451 30 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 30 K C -0.248 176.342 176.600 -0.017 0.000 0.944 30 K CA 0.206 56.478 56.287 -0.025 0.000 0.734 30 K CB -0.964 31.523 32.500 -0.020 0.000 1.437 30 K HN 0.404 nan 8.250 nan 0.000 0.454 31 L N 1.528 122.741 121.223 -0.016 0.000 2.410 31 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 31 L C -0.217 176.658 176.870 0.007 0.000 1.144 31 L CA 0.555 55.392 54.840 -0.005 0.000 0.863 31 L CB 0.569 42.626 42.059 -0.003 0.000 1.140 31 L HN 0.187 nan 8.230 nan 0.000 0.463 32 N N 5.507 124.216 118.700 0.014 0.000 2.448 32 N HA 0.683 5.423 4.740 -0.000 0.000 0.279 32 N C -1.523 174.005 175.510 0.030 0.000 1.025 32 N CA -0.420 52.645 53.050 0.024 0.000 0.898 32 N CB 1.406 39.906 38.487 0.021 0.000 1.303 32 N HN 0.525 nan 8.380 nan 0.000 0.495 33 L N 1.560 122.807 121.223 0.041 0.000 2.526 33 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 33 L C -1.078 175.823 176.870 0.052 0.000 0.943 33 L CA -0.472 54.395 54.840 0.044 0.000 0.859 33 L CB 2.429 44.516 42.059 0.046 0.000 1.313 33 L HN 0.462 nan 8.230 nan 0.000 0.406 34 T N 4.804 119.385 114.554 0.045 0.000 2.893 34 T HA 0.497 4.847 4.350 -0.000 0.000 0.324 34 T C -0.084 174.639 174.700 0.038 0.000 1.082 34 T CA -0.190 61.936 62.100 0.043 0.000 0.983 34 T CB 0.311 69.198 68.868 0.031 0.000 1.005 34 T HN 0.255 nan 8.240 nan 0.000 0.475 35 I N 3.925 124.518 120.570 0.039 0.000 2.322 35 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 35 I C 0.768 176.892 176.117 0.012 0.000 1.060 35 I CA -0.573 60.743 61.300 0.026 0.000 1.309 35 I CB 0.535 38.545 38.000 0.018 0.000 1.415 35 I HN 0.301 nan 8.210 nan 0.000 0.492 36 K N 5.711 126.120 120.400 0.015 0.000 2.436 36 K HA 0.034 4.354 4.320 -0.000 0.000 0.275 36 K C -0.040 176.557 176.600 -0.006 0.000 0.999 36 K CA -0.459 55.833 56.287 0.008 0.000 0.980 36 K CB 0.316 32.826 32.500 0.016 0.000 0.919 36 K HN 0.586 nan 8.250 nan 0.000 0.484 37 D N 1.488 121.882 120.400 -0.010 0.000 2.487 37 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 37 D C 0.866 177.159 176.300 -0.012 0.000 1.154 37 D CA 0.584 54.571 54.000 -0.021 0.000 0.876 37 D CB 0.631 41.423 40.800 -0.014 0.000 1.161 37 D HN 0.787 nan 8.370 nan 0.000 0.478 38 G N 2.548 111.335 108.800 -0.022 0.000 2.184 38 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.264 38 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.264 38 G C 0.189 175.097 174.900 0.014 0.000 0.975 38 G CA 0.650 45.747 45.100 -0.005 0.000 0.642 38 G HN 0.933 nan 8.290 nan 0.000 0.536 39 E N -0.888 119.320 120.200 0.014 0.000 2.280 39 E HA 0.655 5.004 4.350 -0.000 0.000 0.261 39 E C -0.698 175.944 176.600 0.070 0.000 1.088 39 E CA -1.241 55.193 56.400 0.057 0.000 0.915 39 E CB 1.024 30.759 29.700 0.058 0.000 1.141 39 E HN 0.286 nan 8.360 nan 0.000 0.433 40 F N 2.322 122.270 119.950 -0.004 0.000 2.308 40 F HA 0.298 4.825 4.527 -0.000 0.000 0.370 40 F C -1.141 174.662 175.800 0.005 0.000 1.100 40 F CA -1.240 56.758 58.000 -0.004 0.000 1.108 40 F CB 0.873 39.851 39.000 -0.037 0.000 1.293 40 F HN 0.395 nan 8.300 nan 0.000 0.478 41 L N 7.352 128.691 121.223 0.193 0.000 2.282 41 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 41 L C -1.292 175.736 176.870 0.264 0.000 1.033 41 L CA -0.430 54.528 54.840 0.197 0.000 0.807 41 L CB 1.369 43.488 42.059 0.100 0.000 1.209 41 L HN 0.292 nan 8.230 nan 0.000 0.423 42 V N 6.540 126.614 119.914 0.267 0.000 2.427 42 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 42 V C 0.093 176.309 176.094 0.203 0.000 1.034 42 V CA -0.562 61.909 62.300 0.286 0.000 0.893 42 V CB 1.508 33.463 31.823 0.219 0.000 0.982 42 V HN 0.590 nan 8.190 nan 0.000 0.452 43 L N 6.050 127.395 121.223 0.204 0.000 2.262 43 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 43 L C -0.587 176.380 176.870 0.160 0.000 1.035 43 L CA -0.383 54.544 54.840 0.145 0.000 0.820 43 L CB 1.200 43.328 42.059 0.114 0.000 1.204 43 L HN 0.451 nan 8.230 nan 0.000 0.424 44 L N 3.535 124.846 121.223 0.146 0.000 2.322 44 L HA 0.979 5.319 4.340 -0.000 0.000 0.281 44 L C -0.022 176.905 176.870 0.096 0.000 1.014 44 L CA 0.220 55.167 54.840 0.178 0.000 0.815 44 L CB 1.725 43.913 42.059 0.216 0.000 1.247 44 L HN 0.588 nan 8.230 nan 0.000 0.421 45 G N 4.193 113.068 108.800 0.126 0.000 2.355 45 G HA2 0.359 4.318 3.960 -0.000 0.000 0.296 45 G HA3 0.359 4.318 3.960 -0.000 0.000 0.296 45 G C -3.392 171.590 174.900 0.137 0.000 1.507 45 G CA -0.671 44.367 45.100 -0.104 0.000 0.823 45 G HN 0.504 nan 8.290 nan 0.000 0.569 46 P HA 0.289 nan 4.420 nan 0.000 0.274 46 P C 0.302 177.686 177.300 0.140 0.000 1.260 46 P CA -0.076 63.183 63.100 0.265 0.000 0.793 46 P CB 0.691 32.564 31.700 0.288 0.000 1.048 47 S N -0.564 115.190 115.700 0.089 0.000 2.552 47 S HA 0.309 4.778 4.470 -0.000 0.000 0.289 47 S C 1.466 176.092 174.600 0.043 0.000 1.304 47 S CA 1.041 59.267 58.200 0.044 0.000 1.063 47 S CB -0.885 62.310 63.200 -0.009 0.000 0.848 47 S HN 0.943 nan 8.310 nan 0.000 0.499 48 G N 0.877 109.703 108.800 0.043 0.000 2.153 48 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 48 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 48 G C 0.828 175.781 174.900 0.088 0.000 0.994 48 G CA 0.279 45.419 45.100 0.066 0.000 0.698 48 G HN 1.253 nan 8.290 nan 0.000 0.521 49 C N -1.404 117.924 119.300 0.047 0.000 2.562 49 C HA 0.606 5.066 4.460 -0.000 0.000 0.266 49 C C 2.341 177.328 174.990 -0.004 0.000 1.382 49 C CA 0.897 59.915 59.018 0.000 0.000 1.742 49 C CB -0.686 27.030 27.740 -0.040 0.000 1.812 49 C HN 2.315 nan 8.230 nan 0.000 0.559 50 G N 1.725 110.541 108.800 0.027 0.000 2.201 50 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.212 50 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.212 50 G C 0.948 175.869 174.900 0.035 0.000 0.994 50 G CA 0.463 45.578 45.100 0.024 0.000 0.644 50 G HN 0.711 nan 8.290 nan 0.000 0.508 51 K N -0.097 120.327 120.400 0.039 0.000 2.057 51 K HA -0.030 4.289 4.320 -0.000 0.000 0.207 51 K C 2.061 178.693 176.600 0.054 0.000 1.049 51 K CA 1.998 58.316 56.287 0.051 0.000 0.931 51 K CB -0.649 31.892 32.500 0.069 0.000 0.714 51 K HN 0.241 nan 8.250 nan 0.000 0.440 52 T N 1.072 115.657 114.554 0.052 0.000 2.812 52 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 52 T C 1.871 176.602 174.700 0.051 0.000 1.042 52 T CA 1.777 63.902 62.100 0.042 0.000 1.140 52 T CB -0.391 68.495 68.868 0.031 0.000 0.870 52 T HN 0.388 nan 8.240 nan 0.000 0.445 53 T N 1.955 116.551 114.554 0.070 0.000 2.746 53 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 53 T C 2.273 177.022 174.700 0.081 0.000 1.039 53 T CA 1.645 63.812 62.100 0.111 0.000 1.142 53 T CB -0.692 68.281 68.868 0.175 0.000 0.866 53 T HN 0.396 nan 8.240 nan 0.000 0.444 54 T N 2.288 116.878 114.554 0.060 0.000 2.708 54 T HA -0.051 4.298 4.350 -0.000 0.000 0.266 54 T C 1.900 176.629 174.700 0.049 0.000 1.037 54 T CA 0.892 63.020 62.100 0.046 0.000 1.146 54 T CB -0.522 68.370 68.868 0.041 0.000 0.865 54 T HN 0.099 nan 8.240 nan 0.000 0.435 55 L N 1.105 122.358 121.223 0.050 0.000 2.042 55 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 55 L C 2.530 179.430 176.870 0.050 0.000 1.076 55 L CA 1.730 56.600 54.840 0.050 0.000 0.749 55 L CB -0.371 41.712 42.059 0.040 0.000 0.893 55 L HN 0.104 nan 8.230 nan 0.000 0.432 56 R N -1.472 119.054 120.500 0.044 0.000 2.096 56 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 56 R C 2.225 178.544 176.300 0.033 0.000 1.127 56 R CA 1.782 57.905 56.100 0.038 0.000 0.968 56 R CB -0.359 29.969 30.300 0.046 0.000 0.861 56 R HN 0.410 nan 8.270 nan 0.000 0.440 57 M N 0.043 119.660 119.600 0.028 0.000 2.175 57 M HA -0.116 4.363 4.480 -0.000 0.000 0.264 57 M C 2.201 178.496 176.300 -0.008 0.000 1.063 57 M CA 1.528 56.826 55.300 -0.004 0.000 1.119 57 M CB -0.165 32.425 32.600 -0.016 0.000 1.377 57 M HN 0.128 nan 8.290 nan 0.000 0.415 58 I N 0.202 120.794 120.570 0.037 0.000 2.226 58 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 58 I C 2.598 178.781 176.117 0.111 0.000 1.100 58 I CA 1.255 62.612 61.300 0.096 0.000 1.374 58 I CB -0.516 37.573 38.000 0.149 0.000 1.057 58 I HN 0.247 nan 8.210 nan 0.000 0.413 59 A N 0.099 122.970 122.820 0.085 0.000 2.066 59 A HA 0.114 4.433 4.320 -0.000 0.000 0.218 59 A C 1.995 179.602 177.584 0.039 0.000 1.157 59 A CA 1.258 53.346 52.037 0.085 0.000 0.670 59 A CB -0.610 18.434 19.000 0.073 0.000 0.804 59 A HN 0.598 nan 8.150 nan 0.000 0.453 60 G N -1.620 107.182 108.800 0.003 0.000 2.157 60 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 60 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 60 G C 0.720 175.621 174.900 0.002 0.000 0.982 60 G CA 0.381 45.469 45.100 -0.021 0.000 0.650 60 G HN 0.436 nan 8.290 nan 0.000 0.527 61 L N -0.444 120.788 121.223 0.015 0.000 2.395 61 L HA 0.360 4.700 4.340 -0.000 0.000 0.218 61 L C 1.135 178.016 176.870 0.019 0.000 1.130 61 L CA 1.062 55.913 54.840 0.018 0.000 0.826 61 L CB 0.192 42.261 42.059 0.016 0.000 0.941 61 L HN 0.406 nan 8.230 nan 0.000 0.451 62 E N -0.535 119.673 120.200 0.013 0.000 2.340 62 E HA 0.273 4.623 4.350 -0.000 0.000 0.273 62 E C -0.928 175.661 176.600 -0.018 0.000 0.891 62 E CA -0.579 55.825 56.400 0.006 0.000 0.757 62 E CB 1.856 31.576 29.700 0.033 0.000 1.231 62 E HN -0.077 nan 8.360 nan 0.000 0.439 63 E N 2.661 122.846 120.200 -0.026 0.000 2.222 63 E HA 0.389 4.738 4.350 -0.000 0.000 0.272 63 E C -2.335 174.234 176.600 -0.051 0.000 0.982 63 E CA -2.064 54.329 56.400 -0.012 0.000 0.842 63 E CB 1.358 31.101 29.700 0.071 0.000 1.144 63 E HN 0.329 nan 8.360 nan 0.000 0.397 64 P HA 0.195 nan 4.420 nan 0.000 0.276 64 P C 0.363 177.635 177.300 -0.046 0.000 1.252 64 P CA -0.217 62.840 63.100 -0.072 0.000 0.802 64 P CB 0.691 32.334 31.700 -0.094 0.000 1.035 65 T N -1.557 112.955 114.554 -0.070 0.000 3.051 65 T HA 0.072 4.422 4.350 -0.000 0.000 0.255 65 T C 0.305 174.988 174.700 -0.028 0.000 1.085 65 T CA 0.809 62.873 62.100 -0.061 0.000 1.109 65 T CB -0.024 68.790 68.868 -0.090 0.000 0.921 65 T HN 0.500 nan 8.240 nan 0.000 0.488 66 E N -1.134 119.048 120.200 -0.031 0.000 2.401 66 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 66 E C -0.778 175.801 176.600 -0.036 0.000 1.039 66 E CA -0.176 56.212 56.400 -0.020 0.000 0.814 66 E CB 1.704 31.390 29.700 -0.023 0.000 1.275 66 E HN 0.263 nan 8.360 nan 0.000 0.448 67 G N 1.841 110.620 108.800 -0.034 0.000 2.592 67 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.684 67 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.684 67 G C -1.249 173.580 174.900 -0.118 0.000 1.291 67 G CA -0.274 44.793 45.100 -0.055 0.000 0.891 67 G HN 0.556 nan 8.290 nan 0.000 0.544 68 R N -1.143 119.274 120.500 -0.138 0.000 2.771 68 R HA 0.749 5.089 4.340 -0.000 0.000 0.274 68 R C -0.943 175.205 176.300 -0.254 0.000 0.987 68 R CA -1.009 54.927 56.100 -0.273 0.000 0.908 68 R CB 1.461 31.584 30.300 -0.294 0.000 1.213 68 R HN 0.576 nan 8.270 nan 0.000 0.468 69 I N 3.323 123.666 120.570 -0.379 0.000 2.447 69 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 69 I C -1.239 174.692 176.117 -0.311 0.000 1.023 69 I CA -0.648 60.511 61.300 -0.236 0.000 1.083 69 I CB 1.532 39.395 38.000 -0.229 0.000 1.245 69 I HN 0.526 nan 8.210 nan 0.000 0.434 70 Y N 5.311 125.611 120.300 -0.000 0.000 2.446 70 Y HA 0.542 5.092 4.550 -0.001 0.000 0.338 70 Y C -0.497 175.588 175.900 0.309 0.000 1.055 70 Y CA -0.544 57.584 58.100 0.048 0.000 1.101 70 Y CB 1.956 40.446 38.460 0.051 0.000 1.221 70 Y HN 0.337 nan 8.280 nan 0.000 0.460 71 F N 1.886 121.929 119.950 0.154 0.000 2.445 71 F HA 0.450 4.977 4.527 -0.001 0.000 0.348 71 F C 0.825 176.676 175.800 0.086 0.000 1.125 71 F CA -0.609 57.441 58.000 0.083 0.000 0.983 71 F CB 1.392 40.420 39.000 0.046 0.000 1.198 71 F HN 0.851 nan 8.300 nan 0.000 0.436 72 G N 3.737 112.667 108.800 0.216 0.000 2.574 72 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.286 72 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.286 72 G C 0.404 175.370 174.900 0.110 0.000 1.212 72 G CA 0.445 45.617 45.100 0.120 0.000 0.979 72 G HN 0.600 nan 8.290 nan 0.000 0.557 73 D N 0.972 121.423 120.400 0.086 0.000 2.339 73 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 73 D C 1.435 177.848 176.300 0.187 0.000 1.050 73 D CA 0.175 54.208 54.000 0.054 0.000 0.856 73 D CB 0.227 41.039 40.800 0.019 0.000 0.922 73 D HN 0.419 nan 8.370 nan 0.000 0.518 74 R N 1.853 122.482 120.500 0.214 0.000 2.298 74 R HA 0.036 4.375 4.340 -0.000 0.000 0.310 74 R C -0.348 176.060 176.300 0.180 0.000 1.068 74 R CA -0.426 55.784 56.100 0.183 0.000 0.957 74 R CB 0.665 31.029 30.300 0.107 0.000 1.003 74 R HN -0.244 nan 8.270 nan 0.000 0.454 75 D N 4.503 124.935 120.400 0.054 0.000 2.325 75 D HA 0.019 4.659 4.640 -0.000 0.000 0.251 75 D C 0.649 176.784 176.300 -0.275 0.000 1.196 75 D CA -0.154 53.657 54.000 -0.315 0.000 0.866 75 D CB 1.468 42.069 40.800 -0.332 0.000 1.101 75 D HN 0.412 nan 8.370 nan 0.000 0.476 76 V N 1.280 120.955 119.914 -0.398 0.000 3.427 76 V HA 0.083 4.203 4.120 -0.000 0.000 0.305 76 V C 1.690 177.522 176.094 -0.436 0.000 1.412 76 V CA 0.117 62.169 62.300 -0.413 0.000 1.086 76 V CB -0.265 31.160 31.823 -0.664 0.000 0.964 76 V HN 0.432 nan 8.190 nan 0.000 0.439 77 T N 0.926 115.165 114.554 -0.525 0.000 2.680 77 T HA -0.252 4.097 4.350 -0.000 0.000 0.268 77 T C 1.156 175.434 174.700 -0.702 0.000 1.033 77 T CA 2.848 64.530 62.100 -0.696 0.000 1.152 77 T CB -0.571 67.691 68.868 -1.011 0.000 0.859 77 T HN 0.747 nan 8.240 nan 0.000 0.452 78 Y N 0.355 120.565 120.300 -0.151 0.000 2.681 78 Y HA 0.467 5.017 4.550 -0.001 0.000 0.267 78 Y C 0.281 176.124 175.900 -0.096 0.000 1.166 78 Y CA -0.845 57.189 58.100 -0.110 0.000 1.209 78 Y CB 0.103 38.507 38.460 -0.093 0.000 1.161 78 Y HN 0.086 nan 8.280 nan 0.000 0.534 79 L N 1.934 123.135 121.223 -0.036 0.000 2.325 79 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 79 L C -2.321 174.530 176.870 -0.030 0.000 1.054 79 L CA -2.272 52.547 54.840 -0.036 0.000 0.804 79 L CB 1.011 43.022 42.059 -0.081 0.000 1.200 79 L HN -0.101 nan 8.230 nan 0.000 0.436 80 P HA 0.030 nan 4.420 nan 0.000 0.267 80 P C -1.950 175.350 177.300 0.000 0.000 1.200 80 P CA -0.964 62.137 63.100 0.002 0.000 0.772 80 P CB 0.066 31.771 31.700 0.009 0.000 0.855 81 P HA -0.230 nan 4.420 nan 0.000 0.217 81 P C 1.092 178.419 177.300 0.044 0.000 1.148 81 P CA 2.006 65.124 63.100 0.029 0.000 0.828 81 P CB -0.106 31.620 31.700 0.042 0.000 0.783 82 K N -0.281 120.142 120.400 0.039 0.000 2.147 82 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 82 K C 1.271 177.898 176.600 0.045 0.000 1.049 82 K CA 1.419 57.734 56.287 0.045 0.000 0.936 82 K CB -0.686 31.836 32.500 0.036 0.000 0.722 82 K HN 0.048 nan 8.250 nan 0.000 0.446 83 D N 0.937 121.355 120.400 0.029 0.000 2.340 83 D HA 0.020 4.660 4.640 -0.000 0.000 0.220 83 D C 1.266 177.588 176.300 0.037 0.000 1.039 83 D CA 0.314 54.330 54.000 0.026 0.000 0.866 83 D CB 0.270 41.074 40.800 0.007 0.000 0.913 83 D HN 0.326 nan 8.370 nan 0.000 0.523 84 R N 0.520 121.052 120.500 0.053 0.000 2.300 84 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 84 R C -0.023 176.423 176.300 0.243 0.000 0.920 84 R CA -0.136 56.029 56.100 0.108 0.000 1.046 84 R CB 0.188 30.522 30.300 0.057 0.000 0.984 84 R HN -0.070 nan 8.270 nan 0.000 0.493 85 N N 1.273 120.067 118.700 0.157 0.000 2.726 85 N HA -0.154 4.586 4.740 -0.000 0.000 0.253 85 N C -0.709 174.884 175.510 0.139 0.000 1.059 85 N CA 1.310 54.443 53.050 0.137 0.000 0.701 85 N CB -1.418 37.145 38.487 0.127 0.000 0.899 85 N HN 0.417 nan 8.380 nan 0.000 0.548 86 I N -3.028 117.625 120.570 0.137 0.000 3.002 86 I HA 0.807 4.976 4.170 -0.000 0.000 0.310 86 I C 0.118 176.287 176.117 0.087 0.000 1.087 86 I CA -0.966 60.402 61.300 0.114 0.000 1.017 86 I CB 2.527 40.625 38.000 0.164 0.000 1.226 86 I HN 0.094 nan 8.210 nan 0.000 0.443 87 S N 3.321 119.062 115.700 0.068 0.000 2.548 87 S HA 0.732 5.202 4.470 -0.000 0.000 0.276 87 S C -0.819 173.820 174.600 0.065 0.000 1.129 87 S CA -0.719 57.519 58.200 0.063 0.000 0.931 87 S CB 1.769 64.995 63.200 0.045 0.000 1.068 87 S HN 0.854 nan 8.310 nan 0.000 0.480 88 M N 3.404 123.059 119.600 0.092 0.000 2.364 88 M HA 0.727 5.207 4.480 -0.000 0.000 0.334 88 M C -1.917 174.435 176.300 0.087 0.000 1.107 88 M CA -0.371 55.007 55.300 0.129 0.000 0.988 88 M CB 1.734 34.470 32.600 0.226 0.000 1.673 88 M HN 0.601 nan 8.290 nan 0.000 0.441 89 V N 6.437 126.387 119.914 0.060 0.000 2.495 89 V HA 0.757 4.877 4.120 -0.000 0.000 0.298 89 V C -0.808 175.314 176.094 0.045 0.000 1.031 89 V CA -0.418 61.848 62.300 -0.057 0.000 0.871 89 V CB 1.232 33.029 31.823 -0.045 0.000 0.988 89 V HN 0.873 nan 8.190 nan 0.000 0.432 90 F N 1.362 121.298 119.950 -0.023 0.000 2.745 90 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 90 F C -0.658 175.133 175.800 -0.015 0.000 1.155 90 F CA -0.993 56.989 58.000 -0.030 0.000 0.937 90 F CB 1.339 40.329 39.000 -0.017 0.000 1.361 90 F HN 0.564 nan 8.300 nan 0.000 0.472 99 M N 1.247 120.975 119.600 0.213 0.000 2.228 99 M HA 0.160 4.639 4.480 -0.000 0.000 0.326 99 M C 0.964 177.315 176.300 0.085 0.000 1.122 99 M CA 0.233 55.640 55.300 0.178 0.000 1.161 99 M CB 1.075 33.703 32.600 0.047 0.000 1.437 99 M HN 0.087 nan 8.290 nan 0.000 0.465 100 T N 0.037 114.547 114.554 -0.073 0.000 2.849 100 T HA 0.199 4.548 4.350 -0.000 0.000 0.284 100 T C 1.247 175.883 174.700 -0.106 0.000 1.004 100 T CA -0.756 61.148 62.100 -0.327 0.000 1.021 100 T CB 0.907 69.539 68.868 -0.394 0.000 1.013 100 T HN 0.433 nan 8.240 nan 0.000 0.527 101 V N 2.878 122.726 119.914 -0.110 0.000 2.282 101 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 101 V C 1.943 178.042 176.094 0.009 0.000 1.057 101 V CA 2.333 64.608 62.300 -0.042 0.000 1.032 101 V CB -1.114 30.684 31.823 -0.041 0.000 0.645 101 V HN 0.950 nan 8.190 nan 0.000 0.447 102 Y N 0.727 120.975 120.300 -0.086 0.000 2.165 102 Y HA -0.234 4.316 4.550 -0.001 0.000 0.286 102 Y C 2.684 178.573 175.900 -0.019 0.000 1.155 102 Y CA 2.031 60.102 58.100 -0.048 0.000 1.164 102 Y CB 0.047 38.476 38.460 -0.051 0.000 0.978 102 Y HN 0.235 nan 8.280 nan 0.000 0.513 103 E N 0.067 120.401 120.200 0.222 0.000 2.107 103 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 103 E C 1.960 178.620 176.600 0.100 0.000 0.982 103 E CA 0.765 57.275 56.400 0.183 0.000 0.809 103 E CB -0.591 29.204 29.700 0.159 0.000 0.756 103 E HN 0.531 nan 8.360 nan 0.000 0.459 104 N N 1.457 120.177 118.700 0.034 0.000 2.043 104 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 104 N C 1.975 177.498 175.510 0.022 0.000 1.037 104 N CA 1.133 54.184 53.050 0.001 0.000 0.851 104 N CB -0.224 38.244 38.487 -0.032 0.000 1.027 104 N HN 0.151 nan 8.380 nan 0.000 0.422 105 I N 0.852 121.399 120.570 -0.038 0.000 2.454 105 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 105 I C 2.314 178.375 176.117 -0.093 0.000 1.156 105 I CA 0.849 62.103 61.300 -0.077 0.000 1.433 105 I CB -0.251 37.665 38.000 -0.139 0.000 1.082 105 I HN 0.148 nan 8.210 nan 0.000 0.432 106 A N 0.530 123.290 122.820 -0.100 0.000 1.970 106 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 106 A C 2.113 179.717 177.584 0.034 0.000 1.170 106 A CA 0.517 52.496 52.037 -0.097 0.000 0.645 106 A CB -0.724 18.226 19.000 -0.084 0.000 0.816 106 A HN 0.347 nan 8.150 nan 0.000 0.447 107 F N 1.544 121.470 119.950 -0.041 0.000 2.048 107 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 107 F C -0.878 174.917 175.800 -0.009 0.000 1.109 107 F CA 2.459 60.456 58.000 -0.005 0.000 1.214 107 F CB -1.391 37.613 39.000 0.006 0.000 0.963 107 F HN 0.164 nan 8.300 nan 0.000 0.491 108 P HA -0.061 nan 4.420 nan 0.000 0.240 108 P C -0.576 176.653 177.300 -0.119 0.000 1.186 108 P CA 0.815 63.868 63.100 -0.078 0.000 0.755 108 P CB -0.012 31.686 31.700 -0.004 0.000 0.870 113 K N 0.557 120.988 120.400 0.053 0.000 5.349 113 K HA -0.199 4.121 4.320 -0.000 0.000 0.360 113 K C -1.308 175.244 176.600 -0.079 0.000 0.960 113 K CA 0.987 57.265 56.287 -0.014 0.000 1.134 113 K CB -1.055 31.400 32.500 -0.076 0.000 1.782 113 K HN 0.191 nan 8.250 nan 0.000 0.408 114 F N 1.127 121.065 119.950 -0.020 0.000 2.578 114 F HA 0.358 4.885 4.527 -0.001 0.000 0.311 114 F C -1.958 173.841 175.800 -0.002 0.000 1.094 114 F CA -2.170 55.822 58.000 -0.014 0.000 0.923 114 F CB 1.860 40.849 39.000 -0.017 0.000 1.230 114 F HN 0.038 nan 8.300 nan 0.000 0.450 115 P HA 0.207 nan 4.420 nan 0.000 0.271 115 P C 0.007 177.402 177.300 0.159 0.000 1.216 115 P CA -0.279 62.899 63.100 0.129 0.000 0.771 115 P CB 0.852 32.603 31.700 0.086 0.000 0.864 116 K N 1.278 121.747 120.400 0.115 0.000 2.211 116 K HA -0.142 4.177 4.320 -0.000 0.000 0.204 116 K C 0.808 177.476 176.600 0.114 0.000 1.047 116 K CA 1.345 57.701 56.287 0.115 0.000 0.935 116 K CB -0.119 32.436 32.500 0.092 0.000 0.728 116 K HN 0.527 nan 8.250 nan 0.000 0.452 117 D N 0.301 120.759 120.400 0.096 0.000 2.289 117 D HA -0.100 4.540 4.640 -0.000 0.000 0.207 117 D C 1.734 178.086 176.300 0.086 0.000 0.966 117 D CA 0.782 54.833 54.000 0.084 0.000 0.868 117 D CB 0.270 41.106 40.800 0.061 0.000 0.943 117 D HN 0.198 nan 8.370 nan 0.000 0.514 118 E N 1.208 121.476 120.200 0.113 0.000 2.122 118 E HA 0.012 4.361 4.350 -0.000 0.000 0.190 118 E C 2.158 178.801 176.600 0.072 0.000 0.977 118 E CA 0.294 56.769 56.400 0.125 0.000 0.820 118 E CB -0.135 29.713 29.700 0.247 0.000 0.770 118 E HN 0.169 nan 8.360 nan 0.000 0.462 119 I N 0.770 121.383 120.570 0.073 0.000 2.264 119 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 119 I C 1.893 177.992 176.117 -0.030 0.000 1.111 119 I CA 1.736 63.011 61.300 -0.042 0.000 1.382 119 I CB -0.264 37.744 38.000 0.013 0.000 1.060 119 I HN 0.188 nan 8.210 nan 0.000 0.418 120 D N 0.825 121.274 120.400 0.082 0.000 2.149 120 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 120 D C 2.236 178.590 176.300 0.090 0.000 0.972 120 D CA 1.067 55.157 54.000 0.151 0.000 0.835 120 D CB 0.082 41.008 40.800 0.209 0.000 0.966 120 D HN 0.097 nan 8.370 nan 0.000 0.476 121 K N 0.108 120.546 120.400 0.062 0.000 2.026 121 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 121 K C 2.148 178.788 176.600 0.067 0.000 1.048 121 K CA 0.948 57.269 56.287 0.056 0.000 0.929 121 K CB 0.080 32.595 32.500 0.024 0.000 0.713 121 K HN 0.046 nan 8.250 nan 0.000 0.439 122 R N 0.172 120.682 120.500 0.017 0.000 2.066 122 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 122 R C 2.359 178.745 176.300 0.144 0.000 1.131 122 R CA 1.373 57.514 56.100 0.068 0.000 0.955 122 R CB -0.468 29.788 30.300 -0.073 0.000 0.851 122 R HN 0.023 nan 8.270 nan 0.000 0.432 123 V N 1.289 121.178 119.914 -0.042 0.000 2.287 123 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 123 V C 2.342 178.416 176.094 -0.033 0.000 1.053 123 V CA 1.869 64.079 62.300 -0.151 0.000 1.027 123 V CB -0.506 30.996 31.823 -0.535 0.000 0.646 123 V HN 0.298 nan 8.190 nan 0.000 0.447 124 R N -1.426 119.103 120.500 0.049 0.000 2.083 124 R HA -0.243 4.096 4.340 -0.000 0.000 0.237 124 R C 2.125 178.496 176.300 0.118 0.000 1.137 124 R CA 2.242 58.397 56.100 0.092 0.000 0.951 124 R CB -0.502 29.869 30.300 0.119 0.000 0.851 124 R HN 0.712 nan 8.270 nan 0.000 0.434 125 W N 1.254 122.534 121.300 -0.034 0.000 2.354 125 W HA -0.196 4.465 4.660 0.002 0.000 0.315 125 W C 2.192 178.689 176.519 -0.037 0.000 1.206 125 W CA 1.824 59.152 57.345 -0.029 0.000 1.290 125 W CB -0.439 29.003 29.460 -0.030 0.000 1.152 125 W HN 0.084 nan 8.180 nan 0.000 0.489 126 A N 0.863 123.613 122.820 -0.116 0.000 1.902 126 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 126 A C 2.133 179.546 177.584 -0.284 0.000 1.181 126 A CA 2.600 54.388 52.037 -0.415 0.000 0.623 126 A CB -1.585 17.324 19.000 -0.151 0.000 0.818 126 A HN 0.499 nan 8.150 nan 0.000 0.443 127 A N -0.536 122.196 122.820 -0.146 0.000 1.902 127 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 127 A C 2.085 179.602 177.584 -0.112 0.000 1.181 127 A CA 1.887 53.861 52.037 -0.106 0.000 0.623 127 A CB -0.437 18.534 19.000 -0.048 0.000 0.818 127 A HN 0.513 nan 8.150 nan 0.000 0.443 128 E N 0.359 120.490 120.200 -0.115 0.000 2.072 128 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 128 E C 1.981 178.486 176.600 -0.159 0.000 0.985 128 E CA 1.053 57.391 56.400 -0.102 0.000 0.801 128 E CB -0.341 29.323 29.700 -0.061 0.000 0.750 128 E HN 0.632 nan 8.360 nan 0.000 0.452 129 L N 0.317 121.371 121.223 -0.282 0.000 2.131 129 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 129 L C 2.232 178.977 176.870 -0.208 0.000 1.092 129 L CA 0.618 55.273 54.840 -0.308 0.000 0.759 129 L CB -0.172 41.558 42.059 -0.548 0.000 0.903 129 L HN 0.185 nan 8.230 nan 0.000 0.435 130 L N -0.676 120.435 121.223 -0.186 0.000 2.592 130 L HA 0.063 4.402 4.340 -0.000 0.000 0.227 130 L C 0.708 177.524 176.870 -0.090 0.000 1.127 130 L CA 0.669 55.434 54.840 -0.126 0.000 0.884 130 L CB -0.684 41.303 42.059 -0.120 0.000 1.065 130 L HN 0.396 nan 8.230 nan 0.000 0.457 131 Q N 0.094 119.842 119.800 -0.088 0.000 2.468 131 Q HA -0.203 4.136 4.340 -0.000 0.000 0.289 131 Q C 0.717 176.687 176.000 -0.050 0.000 1.299 131 Q CA 0.747 56.514 55.803 -0.061 0.000 0.838 131 Q CB -1.413 27.295 28.738 -0.051 0.000 1.195 131 Q HN 0.696 nan 8.270 nan 0.000 0.456 132 I N -4.456 116.082 120.570 -0.054 0.000 3.947 132 I HA 0.171 4.341 4.170 -0.000 0.000 0.327 132 I C 0.844 176.943 176.117 -0.029 0.000 1.519 132 I CA -0.507 60.769 61.300 -0.041 0.000 1.122 132 I CB 0.434 38.405 38.000 -0.048 0.000 1.146 132 I HN -0.069 nan 8.210 nan 0.000 0.442 133 E N 1.896 122.081 120.200 -0.025 0.000 2.209 133 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 133 E C 1.270 177.871 176.600 0.002 0.000 0.993 133 E CA 1.248 57.645 56.400 -0.005 0.000 0.819 133 E CB -0.185 29.515 29.700 -0.000 0.000 0.745 133 E HN 0.539 nan 8.360 nan 0.000 0.477 134 E N 0.180 120.375 120.200 -0.008 0.000 2.502 134 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 134 E C 1.114 177.706 176.600 -0.013 0.000 1.062 134 E CA 0.403 56.798 56.400 -0.008 0.000 0.867 134 E CB 0.199 29.893 29.700 -0.010 0.000 0.888 134 E HN 0.408 nan 8.360 nan 0.000 0.510 135 L N -0.259 120.955 121.223 -0.015 0.000 2.808 135 L HA 0.229 4.569 4.340 -0.000 0.000 0.246 135 L C 1.877 178.730 176.870 -0.028 0.000 1.153 135 L CA -0.096 54.730 54.840 -0.024 0.000 0.956 135 L CB -0.060 41.983 42.059 -0.027 0.000 1.270 135 L HN -0.014 nan 8.230 nan 0.000 0.528 136 L N 1.639 122.860 121.223 -0.003 0.000 2.081 136 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 136 L C 2.127 178.989 176.870 -0.015 0.000 1.080 136 L CA 1.636 56.497 54.840 0.035 0.000 0.754 136 L CB -0.378 41.748 42.059 0.112 0.000 0.893 136 L HN 0.605 nan 8.230 nan 0.000 0.433 137 N N -0.364 118.297 118.700 -0.066 0.000 2.270 137 N HA -0.011 4.728 4.740 -0.000 0.000 0.198 137 N C 0.351 175.734 175.510 -0.213 0.000 1.117 137 N CA -0.011 52.956 53.050 -0.139 0.000 0.845 137 N CB 0.130 38.556 38.487 -0.102 0.000 0.980 137 N HN 0.253 nan 8.380 nan 0.000 0.486 138 R N -0.342 120.054 120.500 -0.173 0.000 2.549 138 R HA 0.335 4.674 4.340 -0.000 0.000 0.267 138 R C -0.695 175.447 176.300 -0.263 0.000 1.045 138 R CA -0.541 55.468 56.100 -0.150 0.000 1.115 138 R CB 0.750 31.020 30.300 -0.050 0.000 1.121 138 R HN 0.086 nan 8.270 nan 0.000 0.543 139 Y N 0.366 120.636 120.300 -0.051 0.000 2.453 139 Y HA 0.189 4.739 4.550 -0.000 0.000 0.326 139 Y C -1.396 174.461 175.900 -0.072 0.000 1.186 139 Y CA -2.070 55.981 58.100 -0.082 0.000 1.200 139 Y CB 0.965 39.340 38.460 -0.142 0.000 1.247 139 Y HN 0.441 nan 8.280 nan 0.000 0.482 140 P HA -0.320 nan 4.420 nan 0.000 0.211 140 P C 1.162 178.477 177.300 0.024 0.000 1.181 140 P CA 2.986 66.106 63.100 0.034 0.000 0.929 140 P CB -0.043 31.669 31.700 0.021 0.000 0.789 141 A N -0.505 122.323 122.820 0.014 0.000 2.032 141 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 141 A C 2.290 179.879 177.584 0.008 0.000 1.165 141 A CA 1.952 53.987 52.037 -0.002 0.000 0.645 141 A CB -1.350 17.633 19.000 -0.029 0.000 0.807 141 A HN 0.318 nan 8.150 nan 0.000 0.453 142 Q N -1.181 118.639 119.800 0.034 0.000 2.354 142 Q HA 0.066 4.405 4.340 -0.000 0.000 0.203 142 Q C 0.062 176.076 176.000 0.023 0.000 0.933 142 Q CA -0.187 55.637 55.803 0.036 0.000 0.901 142 Q CB -0.054 28.730 28.738 0.077 0.000 1.007 142 Q HN 0.408 nan 8.270 nan 0.000 0.495 143 L N 1.966 123.200 121.223 0.019 0.000 2.737 143 L HA -0.042 4.298 4.340 -0.000 0.000 0.288 143 L C 0.678 177.548 176.870 -0.001 0.000 1.185 143 L CA 0.701 55.543 54.840 0.003 0.000 1.127 143 L CB 0.105 42.162 42.059 -0.004 0.000 1.432 143 L HN 0.082 nan 8.230 nan 0.000 0.449 144 S N 1.463 117.162 115.700 -0.001 0.000 2.599 144 S HA 0.172 4.641 4.470 -0.000 0.000 0.236 144 S C 1.659 176.255 174.600 -0.006 0.000 1.077 144 S CA 0.448 58.646 58.200 -0.003 0.000 0.906 144 S CB 0.069 63.269 63.200 -0.001 0.000 0.804 144 S HN 0.664 nan 8.310 nan 0.000 0.497 145 G N 0.445 109.241 108.800 -0.007 0.000 2.776 145 G HA2 0.439 4.399 3.960 -0.000 0.000 0.209 145 G HA3 0.439 4.399 3.960 -0.000 0.000 0.209 145 G C 0.579 175.471 174.900 -0.013 0.000 1.145 145 G CA 0.595 45.689 45.100 -0.009 0.000 0.791 145 G HN 0.684 nan 8.290 nan 0.000 0.530 146 G N -1.193 107.598 108.800 -0.014 0.000 3.100 146 G HA2 0.569 4.528 3.960 -0.000 0.000 0.174 146 G HA3 0.569 4.528 3.960 -0.000 0.000 0.174 146 G C -1.383 173.506 174.900 -0.018 0.000 1.136 146 G CA -0.609 44.480 45.100 -0.018 0.000 0.881 146 G HN 0.259 nan 8.290 nan 0.000 0.616 147 Q N -0.422 119.365 119.800 -0.021 0.000 2.289 147 Q HA 0.397 4.736 4.340 -0.000 0.000 0.270 147 Q C 0.250 176.236 176.000 -0.024 0.000 1.038 147 Q CA -1.047 54.744 55.803 -0.020 0.000 0.812 147 Q CB 2.939 31.665 28.738 -0.020 0.000 1.300 147 Q HN 0.357 nan 8.270 nan 0.000 0.427 148 R N 1.405 121.892 120.500 -0.022 0.000 2.237 148 R HA -0.127 4.213 4.340 -0.000 0.000 0.219 148 R C 1.521 177.801 176.300 -0.032 0.000 1.080 148 R CA 1.332 57.416 56.100 -0.027 0.000 0.995 148 R CB 0.312 30.598 30.300 -0.022 0.000 0.875 148 R HN 0.692 nan 8.270 nan 0.000 0.462 149 Q N 0.672 120.456 119.800 -0.026 0.000 2.016 149 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 149 Q C 1.922 177.904 176.000 -0.031 0.000 0.978 149 Q CA 1.699 57.487 55.803 -0.025 0.000 0.833 149 Q CB -0.090 28.641 28.738 -0.012 0.000 0.895 149 Q HN 0.167 nan 8.270 nan 0.000 0.427 150 R N -0.456 120.025 120.500 -0.032 0.000 2.127 150 R HA -0.096 4.243 4.340 -0.000 0.000 0.238 150 R C 2.207 178.476 176.300 -0.053 0.000 1.134 150 R CA 1.469 57.544 56.100 -0.041 0.000 0.975 150 R CB -0.709 29.565 30.300 -0.042 0.000 0.865 150 R HN 0.222 nan 8.270 nan 0.000 0.447 151 V N 1.275 121.159 119.914 -0.050 0.000 2.358 151 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 151 V C 2.613 178.670 176.094 -0.061 0.000 1.047 151 V CA 1.821 64.087 62.300 -0.056 0.000 1.035 151 V CB -0.802 30.992 31.823 -0.049 0.000 0.658 151 V HN 0.339 nan 8.190 nan 0.000 0.452 152 A N -0.052 122.731 122.820 -0.063 0.000 1.902 152 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 152 A C 2.382 179.924 177.584 -0.070 0.000 1.181 152 A CA 2.116 54.107 52.037 -0.078 0.000 0.623 152 A CB -0.640 18.305 19.000 -0.093 0.000 0.818 152 A HN 0.353 nan 8.150 nan 0.000 0.443 153 V N -0.255 119.625 119.914 -0.057 0.000 2.358 153 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 153 V C 3.034 179.089 176.094 -0.065 0.000 1.047 153 V CA 1.756 64.027 62.300 -0.048 0.000 1.035 153 V CB -1.240 30.562 31.823 -0.034 0.000 0.658 153 V HN 0.605 nan 8.190 nan 0.000 0.452 154 A N 0.199 122.970 122.820 -0.082 0.000 1.940 154 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 154 A C 2.412 179.952 177.584 -0.073 0.000 1.176 154 A CA 2.163 54.136 52.037 -0.106 0.000 0.631 154 A CB -0.577 18.355 19.000 -0.113 0.000 0.814 154 A HN 0.501 nan 8.150 nan 0.000 0.446 155 R N -0.473 119.992 120.500 -0.058 0.000 2.092 155 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 155 R C 2.255 178.543 176.300 -0.020 0.000 1.119 155 R CA 1.359 57.436 56.100 -0.038 0.000 0.970 155 R CB -0.376 29.906 30.300 -0.031 0.000 0.864 155 R HN 0.433 nan 8.270 nan 0.000 0.440 156 A N 1.550 124.353 122.820 -0.027 0.000 1.898 156 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 156 A C 2.116 179.709 177.584 0.015 0.000 1.181 156 A CA 1.505 53.537 52.037 -0.009 0.000 0.620 156 A CB -0.586 18.403 19.000 -0.020 0.000 0.819 156 A HN 0.610 nan 8.150 nan 0.000 0.442 157 I N -3.354 117.222 120.570 0.009 0.000 3.419 157 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 157 I C 1.767 177.990 176.117 0.178 0.000 1.268 157 I CA 0.579 61.917 61.300 0.063 0.000 1.414 157 I CB 0.007 38.001 38.000 -0.010 0.000 1.074 157 I HN -0.000 nan 8.210 nan 0.000 0.457 158 V N 2.135 122.116 119.914 0.112 0.000 2.568 158 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 158 V C 2.493 178.633 176.094 0.077 0.000 1.072 158 V CA 2.162 64.554 62.300 0.154 0.000 1.084 158 V CB -0.107 31.719 31.823 0.005 0.000 0.676 158 V HN 0.627 nan 8.190 nan 0.000 0.469 159 V N -1.979 117.959 119.914 0.040 0.000 3.461 159 V HA 0.193 4.312 4.120 -0.000 0.000 0.267 159 V C 0.833 176.958 176.094 0.053 0.000 1.186 159 V CA 0.652 62.958 62.300 0.010 0.000 1.154 159 V CB -0.926 30.916 31.823 0.031 0.000 0.802 159 V HN 0.774 nan 8.190 nan 0.000 0.474 160 E N 0.298 120.559 120.200 0.101 0.000 2.252 160 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 160 E C -2.007 174.633 176.600 0.066 0.000 1.352 160 E CA 0.445 56.898 56.400 0.089 0.000 0.682 160 E CB -1.632 28.055 29.700 -0.022 0.000 1.142 160 E HN 0.707 nan 8.360 nan 0.000 0.367 161 P HA 0.015 nan 4.420 nan 0.000 0.272 161 P C 0.118 177.427 177.300 0.015 0.000 1.223 161 P CA -0.022 63.105 63.100 0.045 0.000 0.784 161 P CB 0.779 32.502 31.700 0.039 0.000 0.923 162 D N 0.065 120.462 120.400 -0.004 0.000 2.289 162 D HA 0.060 4.700 4.640 -0.000 0.000 0.207 162 D C 0.248 176.451 176.300 -0.161 0.000 0.966 162 D CA 1.015 54.979 54.000 -0.060 0.000 0.868 162 D CB 0.326 41.102 40.800 -0.041 0.000 0.943 162 D HN 0.105 nan 8.370 nan 0.000 0.514 163 V N 1.538 121.353 119.914 -0.165 0.000 2.668 163 V HA 0.233 4.353 4.120 -0.000 0.000 0.304 163 V C -0.887 175.147 176.094 -0.101 0.000 1.071 163 V CA -0.979 61.186 62.300 -0.224 0.000 0.894 163 V CB 2.756 34.300 31.823 -0.464 0.000 1.008 163 V HN -0.137 nan 8.190 nan 0.000 0.425 164 L N 6.311 127.473 121.223 -0.102 0.000 2.282 164 L HA 0.699 5.039 4.340 -0.000 0.000 0.288 164 L C -0.854 175.975 176.870 -0.069 0.000 1.033 164 L CA 0.091 54.892 54.840 -0.065 0.000 0.807 164 L CB 1.124 43.135 42.059 -0.079 0.000 1.209 164 L HN 0.572 nan 8.230 nan 0.000 0.423 165 L N 6.333 127.545 121.223 -0.019 0.000 2.356 165 L HA 0.617 4.957 4.340 -0.000 0.000 0.277 165 L C -0.655 176.213 176.870 -0.004 0.000 0.996 165 L CA -0.453 54.384 54.840 -0.005 0.000 0.822 165 L CB 1.778 43.859 42.059 0.038 0.000 1.256 165 L HN 0.595 nan 8.230 nan 0.000 0.413 166 M N 3.062 122.630 119.600 -0.054 0.000 2.327 166 M HA 0.348 4.827 4.480 -0.000 0.000 0.298 166 M C -1.510 174.646 176.300 -0.239 0.000 1.065 166 M CA -0.503 54.713 55.300 -0.140 0.000 0.916 166 M CB 2.767 35.235 32.600 -0.221 0.000 1.630 166 M HN 0.391 nan 8.290 nan 0.000 0.442 167 D N 3.039 123.366 120.400 -0.121 0.000 2.441 167 D HA 0.161 4.801 4.640 -0.000 0.000 0.231 167 D C -0.247 175.996 176.300 -0.094 0.000 1.073 167 D CA 0.025 53.971 54.000 -0.090 0.000 0.850 167 D CB 0.913 41.721 40.800 0.013 0.000 1.062 167 D HN 0.731 nan 8.370 nan 0.000 0.524 168 E N 3.302 123.395 120.200 -0.178 0.000 2.103 168 E HA -0.192 4.158 4.350 -0.000 0.000 0.186 168 E C -1.802 174.773 176.600 -0.041 0.000 1.392 168 E CA 0.119 56.468 56.400 -0.086 0.000 0.691 168 E CB -0.248 29.468 29.700 0.026 0.000 1.068 168 E HN 0.400 nan 8.360 nan 0.000 0.328 169 P HA -0.108 nan 4.420 nan 0.000 0.226 169 P C 0.547 177.865 177.300 0.030 0.000 1.153 169 P CA 0.641 63.731 63.100 -0.016 0.000 0.777 169 P CB 0.268 31.949 31.700 -0.031 0.000 0.794 170 L N -1.041 120.214 121.223 0.054 0.000 2.857 170 L HA 0.175 4.515 4.340 -0.000 0.000 0.249 170 L C 1.905 178.803 176.870 0.048 0.000 1.172 170 L CA 0.470 55.346 54.840 0.060 0.000 0.980 170 L CB -1.388 40.725 42.059 0.091 0.000 1.299 170 L HN -0.037 nan 8.230 nan 0.000 0.535 171 S N -0.487 115.242 115.700 0.049 0.000 2.402 171 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 171 S C 0.966 175.598 174.600 0.053 0.000 1.030 171 S CA 1.266 59.501 58.200 0.058 0.000 1.003 171 S CB -0.394 62.855 63.200 0.081 0.000 0.813 171 S HN 0.521 nan 8.310 nan 0.000 0.477 172 N N 1.584 120.310 118.700 0.044 0.000 2.908 172 N HA 0.486 5.226 4.740 -0.000 0.000 0.316 172 N C -1.501 174.024 175.510 0.025 0.000 1.619 172 N CA -0.116 52.955 53.050 0.035 0.000 1.045 172 N CB 0.816 39.324 38.487 0.035 0.000 1.357 172 N HN 0.269 nan 8.380 nan 0.000 0.501 173 L N 0.777 122.014 121.223 0.023 0.000 2.422 173 L HA 0.260 4.599 4.340 -0.000 0.000 0.264 173 L C 0.106 176.983 176.870 0.012 0.000 0.984 173 L CA -1.011 53.838 54.840 0.015 0.000 0.819 173 L CB 1.957 44.025 42.059 0.015 0.000 1.330 173 L HN 0.199 nan 8.230 nan 0.000 0.410 174 D N 1.711 122.115 120.400 0.006 0.000 2.443 174 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 174 D C 1.023 177.323 176.300 -0.000 0.000 1.136 174 D CA 0.361 54.363 54.000 0.003 0.000 0.879 174 D CB 1.374 42.174 40.800 -0.000 0.000 1.195 174 D HN 0.650 nan 8.370 nan 0.000 0.443 175 A N 3.544 126.363 122.820 -0.002 0.000 1.929 175 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 175 A C 2.134 179.711 177.584 -0.011 0.000 1.211 175 A CA 2.482 54.515 52.037 -0.007 0.000 0.657 175 A CB -0.764 18.230 19.000 -0.009 0.000 0.827 175 A HN 0.800 nan 8.150 nan 0.000 0.462 176 K N -1.050 119.343 120.400 -0.012 0.000 2.057 176 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 176 K C 1.924 178.515 176.600 -0.014 0.000 1.049 176 K CA 1.576 57.854 56.287 -0.015 0.000 0.931 176 K CB -0.261 32.230 32.500 -0.014 0.000 0.714 176 K HN 0.377 nan 8.250 nan 0.000 0.440 177 L N 1.390 122.607 121.223 -0.010 0.000 2.156 177 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 177 L C 2.349 179.215 176.870 -0.006 0.000 1.095 177 L CA 1.393 56.228 54.840 -0.009 0.000 0.770 177 L CB -0.436 41.620 42.059 -0.005 0.000 0.914 177 L HN 0.107 nan 8.230 nan 0.000 0.439 178 R N -1.107 119.391 120.500 -0.004 0.000 2.073 178 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 178 R C 2.111 178.404 176.300 -0.011 0.000 1.134 178 R CA 1.908 58.008 56.100 0.001 0.000 0.952 178 R CB -0.369 29.933 30.300 0.002 0.000 0.850 178 R HN 0.320 nan 8.270 nan 0.000 0.433 179 V N 0.936 120.837 119.914 -0.022 0.000 2.343 179 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 179 V C 2.415 178.487 176.094 -0.036 0.000 1.051 179 V CA 1.960 64.239 62.300 -0.035 0.000 1.036 179 V CB -0.691 31.110 31.823 -0.038 0.000 0.654 179 V HN 0.576 nan 8.190 nan 0.000 0.451 180 A N -0.829 121.975 122.820 -0.028 0.000 1.933 180 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 180 A C 2.205 179.774 177.584 -0.025 0.000 1.175 180 A CA 2.018 54.039 52.037 -0.027 0.000 0.628 180 A CB -0.449 18.538 19.000 -0.022 0.000 0.814 180 A HN 0.407 nan 8.150 nan 0.000 0.444 181 M N -0.632 118.960 119.600 -0.014 0.000 2.132 181 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 181 M C 2.155 178.452 176.300 -0.004 0.000 1.065 181 M CA 1.330 56.630 55.300 -0.000 0.000 1.122 181 M CB -1.247 31.364 32.600 0.019 0.000 1.365 181 M HN 0.419 nan 8.290 nan 0.000 0.411 182 R N -0.098 120.387 120.500 -0.024 0.000 2.094 182 R HA -0.141 4.198 4.340 -0.000 0.000 0.239 182 R C 2.289 178.528 176.300 -0.101 0.000 1.137 182 R CA 1.844 57.900 56.100 -0.074 0.000 0.943 182 R CB -0.725 29.513 30.300 -0.103 0.000 0.850 182 R HN 0.410 nan 8.270 nan 0.000 0.433 183 A N 0.996 123.767 122.820 -0.083 0.000 1.883 183 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 183 A C 2.081 179.629 177.584 -0.060 0.000 1.186 183 A CA 1.797 53.785 52.037 -0.081 0.000 0.624 183 A CB -0.484 18.477 19.000 -0.065 0.000 0.822 183 A HN 0.322 nan 8.150 nan 0.000 0.444 184 E N 0.335 120.511 120.200 -0.040 0.000 2.038 184 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 184 E C 1.710 178.303 176.600 -0.012 0.000 1.000 184 E CA 1.792 58.175 56.400 -0.028 0.000 0.803 184 E CB -0.456 29.232 29.700 -0.022 0.000 0.750 184 E HN 0.615 nan 8.360 nan 0.000 0.448 185 I N 0.157 120.734 120.570 0.012 0.000 2.179 185 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 185 I C 2.364 178.536 176.117 0.091 0.000 1.088 185 I CA 1.334 62.678 61.300 0.074 0.000 1.357 185 I CB -0.335 37.753 38.000 0.147 0.000 1.051 185 I HN 0.101 nan 8.210 nan 0.000 0.409 186 K N 1.681 122.065 120.400 -0.026 0.000 2.026 186 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 186 K C 1.937 178.529 176.600 -0.013 0.000 1.048 186 K CA 1.739 57.969 56.287 -0.095 0.000 0.929 186 K CB -0.233 32.105 32.500 -0.271 0.000 0.713 186 K HN 0.157 nan 8.250 nan 0.000 0.439 187 K N -0.009 120.373 120.400 -0.030 0.000 2.057 187 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 187 K C 2.043 178.643 176.600 -0.000 0.000 1.049 187 K CA 1.345 57.621 56.287 -0.019 0.000 0.931 187 K CB -0.327 32.154 32.500 -0.031 0.000 0.714 187 K HN 0.096 nan 8.250 nan 0.000 0.440 188 L N 1.643 122.868 121.223 0.002 0.000 2.012 188 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 188 L C 2.479 179.364 176.870 0.026 0.000 1.073 188 L CA 1.804 56.639 54.840 -0.008 0.000 0.748 188 L CB -0.539 41.507 42.059 -0.021 0.000 0.891 188 L HN 0.192 nan 8.230 nan 0.000 0.431 189 Q N -0.331 119.521 119.800 0.087 0.000 2.124 189 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 189 Q C 2.127 178.185 176.000 0.096 0.000 0.977 189 Q CA 2.007 57.881 55.803 0.118 0.000 0.850 189 Q CB -0.157 28.746 28.738 0.275 0.000 0.901 189 Q HN 0.730 nan 8.270 nan 0.000 0.429 190 Q N -0.232 119.617 119.800 0.081 0.000 2.230 190 Q HA -0.096 4.243 4.340 -0.000 0.000 0.202 190 Q C 1.927 177.950 176.000 0.038 0.000 0.963 190 Q CA 0.989 56.824 55.803 0.054 0.000 0.866 190 Q CB 0.075 28.831 28.738 0.029 0.000 0.931 190 Q HN 0.213 nan 8.270 nan 0.000 0.452 191 K N 0.724 121.142 120.400 0.030 0.000 2.076 191 K HA -0.036 4.283 4.320 -0.000 0.000 0.204 191 K C 1.811 178.440 176.600 0.048 0.000 1.051 191 K CA 0.591 56.895 56.287 0.027 0.000 0.949 191 K CB 0.190 32.693 32.500 0.004 0.000 0.726 191 K HN 0.136 nan 8.250 nan 0.000 0.443 192 L N 0.428 121.683 121.223 0.052 0.000 2.179 192 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 192 L C 0.454 177.365 176.870 0.068 0.000 1.096 192 L CA 0.365 55.255 54.840 0.082 0.000 0.779 192 L CB 0.015 42.123 42.059 0.082 0.000 0.922 192 L HN 0.147 nan 8.230 nan 0.000 0.443 193 K N 0.000 120.431 120.400 0.051 0.000 3.069 193 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 193 K C -0.255 176.357 176.600 0.021 0.000 1.082 193 K CA 0.440 56.750 56.287 0.038 0.000 0.782 193 K CB -2.405 30.116 32.500 0.035 0.000 1.230 193 K HN 0.194 nan 8.250 nan 0.000 0.488 194 V N 1.598 121.521 119.914 0.015 0.000 2.530 194 V HA 0.154 4.273 4.120 -0.000 0.000 0.282 194 V C 0.450 176.505 176.094 -0.064 0.000 1.048 194 V CA -0.087 62.204 62.300 -0.016 0.000 0.997 194 V CB 1.122 32.943 31.823 -0.003 0.000 0.987 194 V HN 0.378 nan 8.190 nan 0.000 0.477 195 T N 6.146 120.647 114.554 -0.088 0.000 2.871 195 T HA 0.146 4.495 4.350 -0.000 0.000 0.296 195 T C 0.090 174.685 174.700 -0.175 0.000 0.998 195 T CA 0.523 62.551 62.100 -0.121 0.000 1.162 195 T CB -0.062 68.721 68.868 -0.143 0.000 0.947 195 T HN 0.909 nan 8.240 nan 0.000 0.536 196 T N 4.465 118.874 114.554 -0.241 0.000 2.848 196 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 196 T C -0.088 174.422 174.700 -0.317 0.000 0.995 196 T CA -0.575 61.302 62.100 -0.373 0.000 0.970 196 T CB 0.866 69.261 68.868 -0.787 0.000 0.976 196 T HN 0.431 nan 8.240 nan 0.000 0.441 197 I N 3.407 123.875 120.570 -0.170 0.000 2.382 197 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 197 I C -1.156 174.986 176.117 0.043 0.000 1.002 197 I CA -0.907 60.372 61.300 -0.034 0.000 1.135 197 I CB 1.131 39.129 38.000 -0.003 0.000 1.288 197 I HN 0.626 nan 8.210 nan 0.000 0.448 198 Y N 6.428 126.721 120.300 -0.011 0.000 2.328 198 Y HA 0.548 5.098 4.550 -0.001 0.000 0.336 198 Y C -0.703 175.269 175.900 0.121 0.000 0.960 198 Y CA -0.695 57.459 58.100 0.089 0.000 1.134 198 Y CB 1.518 40.158 38.460 0.301 0.000 1.166 198 Y HN 0.229 nan 8.280 nan 0.000 0.464 199 V N 5.770 125.697 119.914 0.021 0.000 2.394 199 V HA 0.542 4.661 4.120 -0.000 0.000 0.282 199 V C -0.115 176.016 176.094 0.062 0.000 1.031 199 V CA -0.133 62.209 62.300 0.070 0.000 0.881 199 V CB 1.391 33.228 31.823 0.023 0.000 0.982 199 V HN 0.859 nan 8.190 nan 0.000 0.451 200 T N 2.359 117.019 114.554 0.176 0.000 2.885 200 T HA 0.412 4.762 4.350 -0.000 0.000 0.322 200 T C -0.010 174.794 174.700 0.173 0.000 1.387 200 T CA -0.334 61.852 62.100 0.144 0.000 1.041 200 T CB 1.257 70.250 68.868 0.209 0.000 1.287 200 T HN 0.981 nan 8.240 nan 0.000 0.491 201 H N 0.916 120.098 119.070 0.187 0.000 2.652 201 H HA 0.451 5.006 4.556 -0.000 0.000 0.274 201 H C 0.130 175.585 175.328 0.212 0.000 1.021 201 H CA -0.295 55.901 56.048 0.247 0.000 1.187 201 H CB 0.353 30.238 29.762 0.205 0.000 1.505 201 H HN 0.319 nan 8.280 nan 0.000 0.530 202 D N 1.825 122.068 120.400 -0.262 0.000 2.411 202 D HA -0.026 4.614 4.640 -0.000 0.000 0.225 202 D C 0.927 177.211 176.300 -0.027 0.000 1.156 202 D CA -0.193 53.697 54.000 -0.184 0.000 0.874 202 D CB 1.161 41.813 40.800 -0.247 0.000 1.034 202 D HN 0.657 nan 8.370 nan 0.000 0.502 203 Q N 2.278 122.063 119.800 -0.025 0.000 2.096 203 Q HA -0.164 4.175 4.340 -0.000 0.000 0.204 203 Q C 1.594 177.576 176.000 -0.030 0.000 0.982 203 Q CA 1.465 57.268 55.803 -0.001 0.000 0.850 203 Q CB -0.545 28.143 28.738 -0.083 0.000 0.901 203 Q HN 0.289 nan 8.270 nan 0.000 0.422 204 V N 1.071 120.947 119.914 -0.063 0.000 2.343 204 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 204 V C 2.413 178.462 176.094 -0.076 0.000 1.051 204 V CA 2.181 64.437 62.300 -0.073 0.000 1.036 204 V CB -0.688 31.090 31.823 -0.075 0.000 0.654 204 V HN 0.571 nan 8.190 nan 0.000 0.451 205 E N 0.073 120.235 120.200 -0.063 0.000 2.072 205 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 205 E C 2.241 178.780 176.600 -0.102 0.000 0.985 205 E CA 1.245 57.601 56.400 -0.073 0.000 0.801 205 E CB -0.257 29.432 29.700 -0.018 0.000 0.750 205 E HN 0.560 nan 8.360 nan 0.000 0.452 206 A N 1.090 123.888 122.820 -0.036 0.000 1.883 206 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 206 A C 2.200 179.740 177.584 -0.074 0.000 1.186 206 A CA 1.766 53.791 52.037 -0.021 0.000 0.624 206 A CB -0.483 18.562 19.000 0.075 0.000 0.822 206 A HN 0.300 nan 8.150 nan 0.000 0.444 207 M N -0.217 119.347 119.600 -0.061 0.000 2.213 207 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 207 M C 2.039 178.261 176.300 -0.130 0.000 1.062 207 M CA 1.880 57.132 55.300 -0.080 0.000 1.105 207 M CB -1.720 30.829 32.600 -0.085 0.000 1.385 207 M HN 0.476 nan 8.290 nan 0.000 0.417 208 T N 0.109 114.568 114.554 -0.158 0.000 2.896 208 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 208 T C 1.869 176.397 174.700 -0.287 0.000 1.050 208 T CA 1.057 63.042 62.100 -0.191 0.000 1.140 208 T CB 0.073 68.835 68.868 -0.176 0.000 0.877 208 T HN 0.349 nan 8.240 nan 0.000 0.457 209 M N 0.330 119.691 119.600 -0.397 0.000 2.615 209 M HA 0.268 4.747 4.480 -0.000 0.000 0.262 209 M C 1.379 177.197 176.300 -0.802 0.000 1.198 209 M CA -0.022 54.846 55.300 -0.719 0.000 1.165 209 M CB 0.309 32.303 32.600 -1.010 0.000 1.310 209 M HN 0.139 nan 8.290 nan 0.000 0.494 210 G N 0.227 108.784 108.800 -0.404 0.000 2.403 210 G HA2 0.098 4.057 3.960 -0.000 0.000 0.259 210 G HA3 0.098 4.057 3.960 -0.000 0.000 0.259 210 G C -0.125 174.734 174.900 -0.069 0.000 1.244 210 G CA -0.432 44.580 45.100 -0.147 0.000 0.849 210 G HN 0.163 nan 8.290 nan 0.000 0.532 211 D N 0.733 121.152 120.400 0.031 0.000 2.183 211 D HA 0.006 4.646 4.640 -0.000 0.000 0.203 211 D C 1.133 177.458 176.300 0.042 0.000 0.969 211 D CA 1.104 55.123 54.000 0.033 0.000 0.842 211 D CB 0.459 41.303 40.800 0.074 0.000 0.957 211 D HN 0.340 nan 8.370 nan 0.000 0.484 212 R N -0.398 120.144 120.500 0.070 0.000 2.774 212 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 212 R C -0.841 175.511 176.300 0.086 0.000 1.000 212 R CA -0.652 55.489 56.100 0.070 0.000 0.906 212 R CB 2.439 32.782 30.300 0.070 0.000 1.227 212 R HN -0.134 nan 8.270 nan 0.000 0.468 213 I N 0.974 121.593 120.570 0.082 0.000 2.545 213 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 213 I C -0.574 175.599 176.117 0.092 0.000 1.040 213 I CA -0.837 60.520 61.300 0.096 0.000 1.068 213 I CB 2.237 40.293 38.000 0.093 0.000 1.251 213 I HN 0.614 nan 8.210 nan 0.000 0.424 214 A N 6.515 129.393 122.820 0.097 0.000 2.277 214 A HA 0.662 4.982 4.320 -0.000 0.000 0.318 214 A C -0.559 177.070 177.584 0.076 0.000 1.339 214 A CA -0.488 51.596 52.037 0.079 0.000 0.875 214 A CB 0.613 19.656 19.000 0.071 0.000 1.158 214 A HN 0.430 nan 8.150 nan 0.000 0.514 215 V N 3.953 123.910 119.914 0.072 0.000 2.530 215 V HA 0.365 4.484 4.120 -0.000 0.000 0.282 215 V C 0.351 176.451 176.094 0.011 0.000 1.048 215 V CA 0.378 62.713 62.300 0.058 0.000 0.997 215 V CB 0.642 32.524 31.823 0.098 0.000 0.987 215 V HN 0.922 nan 8.190 nan 0.000 0.477 216 M N 4.313 123.890 119.600 -0.038 0.000 2.530 216 M HA 0.538 5.018 4.480 -0.000 0.000 0.307 216 M C -0.750 175.426 176.300 -0.206 0.000 1.161 216 M CA -0.527 54.719 55.300 -0.091 0.000 0.903 216 M CB 2.303 34.874 32.600 -0.048 0.000 1.711 216 M HN 0.690 nan 8.290 nan 0.000 0.451 217 N N 0.701 119.227 118.700 -0.292 0.000 2.493 217 N HA 0.371 5.111 4.740 -0.000 0.000 0.279 217 N C -1.354 173.982 175.510 -0.290 0.000 1.082 217 N CA -0.456 52.319 53.050 -0.458 0.000 0.963 217 N CB 1.601 39.428 38.487 -1.101 0.000 1.627 217 N HN 0.656 nan 8.380 nan 0.000 0.499 218 R N 2.850 123.238 120.500 -0.186 0.000 3.251 218 R HA -0.190 4.150 4.340 -0.000 0.000 0.249 218 R C 0.741 176.967 176.300 -0.124 0.000 0.949 218 R CA 0.952 56.988 56.100 -0.106 0.000 0.645 218 R CB -2.020 28.217 30.300 -0.106 0.000 1.065 218 R HN 1.103 nan 8.270 nan 0.000 0.452 219 G N -0.828 107.903 108.800 -0.116 0.000 2.189 219 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 219 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 219 G C 0.094 174.935 174.900 -0.097 0.000 0.975 219 G CA 0.947 45.977 45.100 -0.117 0.000 0.644 219 G HN 0.499 nan 8.290 nan 0.000 0.537 220 Q N -0.865 118.872 119.800 -0.106 0.000 2.306 220 Q HA 0.632 4.972 4.340 -0.000 0.000 0.265 220 Q C -0.544 175.411 176.000 -0.074 0.000 1.022 220 Q CA -1.121 54.632 55.803 -0.084 0.000 0.853 220 Q CB 2.314 30.999 28.738 -0.088 0.000 1.327 220 Q HN 0.291 nan 8.270 nan 0.000 0.449 221 L N 3.151 124.349 121.223 -0.042 0.000 2.342 221 L HA 0.110 4.450 4.340 -0.000 0.000 0.285 221 L C 0.220 177.080 176.870 -0.017 0.000 1.095 221 L CA 0.648 55.475 54.840 -0.020 0.000 0.843 221 L CB -0.051 42.008 42.059 0.000 0.000 1.201 221 L HN 0.755 nan 8.230 nan 0.000 0.445 222 L N 3.093 124.305 121.223 -0.018 0.000 2.095 222 L HA 0.150 4.490 4.340 -0.000 0.000 0.204 222 L C 0.755 177.648 176.870 0.039 0.000 1.080 222 L CA 0.586 55.429 54.840 0.004 0.000 0.759 222 L CB -0.093 41.974 42.059 0.014 0.000 0.914 222 L HN 0.754 nan 8.230 nan 0.000 0.439 223 Q N -0.473 119.356 119.800 0.048 0.000 2.545 223 Q HA 0.434 4.774 4.340 -0.000 0.000 0.273 223 Q C -1.899 174.137 176.000 0.060 0.000 0.975 223 Q CA -0.380 55.458 55.803 0.058 0.000 0.876 223 Q CB 2.896 31.679 28.738 0.075 0.000 1.472 223 Q HN 0.102 nan 8.270 nan 0.000 0.389 224 I N 2.149 122.752 120.570 0.056 0.000 2.582 224 I HA 0.933 5.103 4.170 -0.000 0.000 0.292 224 I C -0.816 175.336 176.117 0.058 0.000 1.066 224 I CA -0.291 61.045 61.300 0.059 0.000 1.053 224 I CB 1.906 39.937 38.000 0.053 0.000 1.241 224 I HN 0.791 nan 8.210 nan 0.000 0.421 225 G N 3.682 112.520 108.800 0.063 0.000 2.349 225 G HA2 0.309 4.269 3.960 -0.000 0.000 0.294 225 G HA3 0.309 4.269 3.960 -0.000 0.000 0.294 225 G C -1.236 173.701 174.900 0.061 0.000 1.380 225 G CA -0.168 44.968 45.100 0.059 0.000 0.811 225 G HN 0.785 nan 8.290 nan 0.000 0.519 226 S N -0.078 115.655 115.700 0.055 0.000 2.593 226 S HA 0.424 4.894 4.470 -0.000 0.000 0.269 226 S C -1.342 173.293 174.600 0.058 0.000 1.334 226 S CA -0.278 57.951 58.200 0.048 0.000 1.015 226 S CB 1.753 64.977 63.200 0.040 0.000 0.912 226 S HN 0.246 nan 8.310 nan 0.000 0.541 227 P HA -0.098 nan 4.420 nan 0.000 0.217 227 P C 1.425 178.784 177.300 0.098 0.000 1.151 227 P CA 1.602 64.732 63.100 0.049 0.000 0.849 227 P CB -0.272 31.425 31.700 -0.006 0.000 0.787 228 T N -0.759 113.846 114.554 0.085 0.000 2.777 228 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 228 T C 1.613 176.401 174.700 0.147 0.000 1.040 228 T CA 1.300 63.478 62.100 0.129 0.000 1.141 228 T CB -0.636 68.282 68.868 0.084 0.000 0.868 228 T HN 0.330 nan 8.240 nan 0.000 0.444 229 E N 0.754 121.015 120.200 0.102 0.000 2.051 229 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 229 E C 2.528 179.186 176.600 0.097 0.000 0.991 229 E CA 1.473 57.926 56.400 0.088 0.000 0.799 229 E CB -0.281 29.459 29.700 0.067 0.000 0.748 229 E HN 0.498 nan 8.360 nan 0.000 0.449 230 V N -0.895 119.085 119.914 0.111 0.000 2.667 230 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 230 V C 2.052 178.223 176.094 0.130 0.000 1.065 230 V CA 1.312 63.678 62.300 0.110 0.000 1.083 230 V CB -0.736 31.155 31.823 0.114 0.000 0.692 230 V HN 0.207 nan 8.190 nan 0.000 0.468 231 Y N 1.047 121.373 120.300 0.044 0.000 2.201 231 Y HA 0.155 4.704 4.550 -0.000 0.000 0.292 231 Y C 2.103 178.049 175.900 0.076 0.000 1.119 231 Y CA 1.702 59.829 58.100 0.045 0.000 1.127 231 Y CB -0.142 38.344 38.460 0.043 0.000 1.019 231 Y HN 0.172 nan 8.280 nan 0.000 0.514 232 L N -0.051 121.183 121.223 0.019 0.000 2.217 232 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 232 L C 0.681 177.583 176.870 0.053 0.000 1.107 232 L CA 1.090 55.918 54.840 -0.021 0.000 0.783 232 L CB -0.139 41.977 42.059 0.094 0.000 0.919 232 L HN 0.044 nan 8.230 nan 0.000 0.442 233 R N 0.173 120.701 120.500 0.046 0.000 2.738 233 R HA 0.229 4.569 4.340 -0.000 0.000 0.280 233 R C -2.446 173.874 176.300 0.034 0.000 1.456 233 R CA -1.470 54.668 56.100 0.063 0.000 1.612 233 R CB 0.710 31.047 30.300 0.061 0.000 1.286 233 R HN -0.026 nan 8.270 nan 0.000 0.660 234 P HA -0.016 nan 4.420 nan 0.000 0.267 234 P C -0.424 176.944 177.300 0.114 0.000 1.205 234 P CA -0.000 63.123 63.100 0.039 0.000 0.765 234 P CB 0.813 32.509 31.700 -0.007 0.000 0.828 235 N N 0.994 119.767 118.700 0.121 0.000 2.449 235 N HA -0.007 4.733 4.740 -0.000 0.000 0.191 235 N C -0.164 175.476 175.510 0.215 0.000 1.161 235 N CA -0.208 52.922 53.050 0.134 0.000 0.863 235 N CB -0.197 38.346 38.487 0.093 0.000 0.980 235 N HN 0.417 nan 8.380 nan 0.000 0.458 236 S N -3.215 112.660 115.700 0.292 0.000 2.615 236 S HA 0.307 4.777 4.470 -0.000 0.000 0.268 236 S C 0.366 174.933 174.600 -0.055 0.000 1.146 236 S CA -0.566 57.793 58.200 0.264 0.000 0.818 236 S CB 0.720 64.011 63.200 0.152 0.000 1.111 236 S HN -0.221 nan 8.310 nan 0.000 0.465 237 V N 0.727 120.389 119.914 -0.420 0.000 2.295 237 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 237 V C 2.039 177.960 176.094 -0.290 0.000 1.049 237 V CA 2.538 64.400 62.300 -0.730 0.000 1.024 237 V CB -1.151 30.356 31.823 -0.528 0.000 0.648 237 V HN 0.794 nan 8.190 nan 0.000 0.447 238 F N 0.679 120.526 119.950 -0.173 0.000 2.091 238 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 238 F C 2.245 178.036 175.800 -0.014 0.000 1.103 238 F CA 2.110 60.066 58.000 -0.072 0.000 1.228 238 F CB -0.302 38.661 39.000 -0.061 0.000 0.984 238 F HN -0.041 nan 8.300 nan 0.000 0.477 239 V N 0.179 120.143 119.914 0.083 0.000 2.358 239 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 239 V C 2.684 178.760 176.094 -0.030 0.000 1.047 239 V CA 1.616 63.953 62.300 0.062 0.000 1.035 239 V CB -1.499 30.394 31.823 0.117 0.000 0.658 239 V HN 0.475 nan 8.190 nan 0.000 0.452 240 A N 0.733 123.495 122.820 -0.097 0.000 1.940 240 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 240 A C 2.332 179.813 177.584 -0.171 0.000 1.176 240 A CA 2.497 54.442 52.037 -0.153 0.000 0.631 240 A CB -0.761 18.108 19.000 -0.219 0.000 0.814 240 A HN 0.647 nan 8.150 nan 0.000 0.446 241 T N -5.381 109.045 114.554 -0.214 0.000 3.086 241 T HA 0.209 4.558 4.350 -0.000 0.000 0.250 241 T C 1.130 175.709 174.700 -0.201 0.000 1.074 241 T CA 0.410 62.385 62.100 -0.208 0.000 0.988 241 T CB -0.239 68.492 68.868 -0.229 0.000 0.988 241 T HN 0.219 nan 8.240 nan 0.000 0.530 242 F N 1.538 121.280 119.950 -0.347 0.000 2.698 242 F HA 0.539 5.066 4.527 -0.001 0.000 0.295 242 F C 0.294 176.016 175.800 -0.129 0.000 1.124 242 F CA -0.845 56.969 58.000 -0.310 0.000 1.426 242 F CB 0.373 39.112 39.000 -0.435 0.000 1.120 242 F HN 0.084 nan 8.300 nan 0.000 0.583 243 I N 0.208 120.776 120.570 -0.004 0.000 2.436 243 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 243 I C -0.102 176.042 176.117 0.045 0.000 1.010 243 I CA -0.632 60.687 61.300 0.030 0.000 1.098 243 I CB 1.369 39.452 38.000 0.138 0.000 1.266 243 I HN 0.064 nan 8.210 nan 0.000 0.434 244 G N 4.664 113.469 108.800 0.008 0.000 3.439 244 G HA2 0.258 4.218 3.960 -0.000 0.000 0.686 244 G HA3 0.258 4.218 3.960 -0.000 0.000 0.686 244 G C -0.965 173.908 174.900 -0.045 0.000 1.075 244 G CA -0.367 44.753 45.100 0.034 0.000 0.926 244 G HN 1.018 nan 8.290 nan 0.000 0.485 245 A N 4.112 126.894 122.820 -0.064 0.000 2.374 245 A HA 0.962 5.281 4.320 -0.000 0.000 0.305 245 A C -1.637 175.912 177.584 -0.059 0.000 1.053 245 A CA -1.300 50.690 52.037 -0.078 0.000 0.726 245 A CB 1.209 20.152 19.000 -0.094 0.000 1.229 245 A HN 0.808 nan 8.150 nan 0.000 0.431 246 P HA 0.167 nan 4.420 nan 0.000 0.266 246 P C -0.049 177.198 177.300 -0.089 0.000 1.193 246 P CA 0.089 63.145 63.100 -0.073 0.000 0.770 246 P CB 0.405 32.063 31.700 -0.070 0.000 0.836 247 E N 0.623 120.759 120.200 -0.107 0.000 2.422 247 E HA 0.049 4.399 4.350 -0.000 0.000 0.260 247 E C 0.388 176.917 176.600 -0.119 0.000 1.108 247 E CA -0.325 56.004 56.400 -0.118 0.000 0.943 247 E CB 0.333 29.953 29.700 -0.133 0.000 0.961 247 E HN 0.477 nan 8.360 nan 0.000 0.443 248 M N 2.265 121.791 119.600 -0.123 0.000 2.248 248 M HA -0.009 4.471 4.480 -0.000 0.000 0.345 248 M C -0.716 175.509 176.300 -0.124 0.000 1.243 248 M CA 0.192 55.419 55.300 -0.121 0.000 1.090 248 M CB 0.177 32.702 32.600 -0.126 0.000 1.683 248 M HN 0.334 nan 8.290 nan 0.000 0.450 249 N N 5.299 123.924 118.700 -0.124 0.000 2.475 249 N HA 0.227 4.967 4.740 -0.000 0.000 0.267 249 N C -1.156 174.302 175.510 -0.086 0.000 1.169 249 N CA -0.079 52.899 53.050 -0.119 0.000 0.947 249 N CB 0.588 38.984 38.487 -0.151 0.000 1.061 249 N HN 0.442 nan 8.380 nan 0.000 0.466 250 I N 3.854 124.395 120.570 -0.049 0.000 2.354 250 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 250 I C -0.537 175.636 176.117 0.094 0.000 1.007 250 I CA -0.293 61.008 61.300 0.002 0.000 1.167 250 I CB 0.498 38.462 38.000 -0.059 0.000 1.320 250 I HN 0.402 nan 8.210 nan 0.000 0.458 251 L N 5.185 126.546 121.223 0.229 0.000 2.341 251 L HA 0.451 4.790 4.340 -0.000 0.000 0.278 251 L C 0.397 177.448 176.870 0.302 0.000 1.005 251 L CA -0.702 54.322 54.840 0.306 0.000 0.818 251 L CB 2.464 44.816 42.059 0.487 0.000 1.259 251 L HN 0.543 nan 8.230 nan 0.000 0.418 252 E N 3.060 123.382 120.200 0.203 0.000 2.257 252 E HA 0.390 4.739 4.350 -0.000 0.000 0.278 252 E C -0.928 175.747 176.600 0.124 0.000 1.049 252 E CA -0.373 56.119 56.400 0.152 0.000 0.876 252 E CB 1.028 30.790 29.700 0.103 0.000 1.035 252 E HN 0.434 nan 8.360 nan 0.000 0.419 253 V N 0.502 120.485 119.914 0.114 0.000 3.181 253 V HA 0.674 4.793 4.120 -0.000 0.000 0.308 253 V C -0.620 175.497 176.094 0.039 0.000 1.214 253 V CA -0.938 61.385 62.300 0.037 0.000 1.053 253 V CB 2.171 34.007 31.823 0.021 0.000 1.069 253 V HN 0.500 nan 8.190 nan 0.000 0.441 254 S N 0.610 116.315 115.700 0.008 0.000 2.501 254 S HA 0.758 5.227 4.470 -0.000 0.000 0.301 254 S C -0.454 174.155 174.600 0.015 0.000 1.096 254 S CA -0.562 57.654 58.200 0.027 0.000 1.063 254 S CB 1.649 64.863 63.200 0.024 0.000 1.042 254 S HN 0.837 nan 8.310 nan 0.000 0.494 255 V N 2.739 122.657 119.914 0.006 0.000 2.498 255 V HA 0.698 4.817 4.120 -0.000 0.000 0.279 255 V C 0.907 176.893 176.094 -0.180 0.000 1.048 255 V CA -0.171 62.090 62.300 -0.065 0.000 0.967 255 V CB 0.991 32.813 31.823 -0.002 0.000 0.988 255 V HN 0.990 nan 8.190 nan 0.000 0.473 256 G N 1.970 110.468 108.800 -0.503 0.000 3.175 256 G HA2 0.437 4.397 3.960 -0.000 0.000 0.255 256 G HA3 0.437 4.397 3.960 -0.000 0.000 0.255 256 G C 0.045 174.476 174.900 -0.783 0.000 1.352 256 G CA -0.337 44.276 45.100 -0.812 0.000 1.037 256 G HN 0.571 nan 8.290 nan 0.000 0.556 257 D N -0.195 119.851 120.400 -0.590 0.000 2.242 257 D HA -0.019 4.620 4.640 -0.000 0.000 0.190 257 D C 1.506 177.674 176.300 -0.221 0.000 1.012 257 D CA 2.548 56.419 54.000 -0.214 0.000 0.875 257 D CB 0.006 40.845 40.800 0.066 0.000 0.922 257 D HN 0.735 nan 8.370 nan 0.000 0.448 258 G N -1.347 107.245 108.800 -0.348 0.000 4.579 258 G HA2 0.429 4.389 3.960 -0.000 0.000 0.237 258 G HA3 0.429 4.389 3.960 -0.000 0.000 0.237 258 G C -1.180 173.718 174.900 -0.003 0.000 2.441 258 G CA -0.424 44.604 45.100 -0.121 0.000 0.613 258 G HN 0.248 nan 8.290 nan 0.000 0.284 259 Y N -1.749 118.554 120.300 0.004 0.000 2.810 259 Y HA 0.730 5.279 4.550 -0.000 0.000 0.355 259 Y C -1.805 174.086 175.900 -0.015 0.000 1.211 259 Y CA -1.962 56.135 58.100 -0.005 0.000 1.112 259 Y CB 0.800 39.254 38.460 -0.010 0.000 1.383 259 Y HN 0.123 nan 8.280 nan 0.000 0.458 260 L N 1.864 123.211 121.223 0.206 0.000 2.354 260 L HA 0.786 5.126 4.340 -0.000 0.000 0.269 260 L C -1.155 175.771 176.870 0.093 0.000 1.005 260 L CA -0.890 54.002 54.840 0.087 0.000 0.819 260 L CB 2.253 44.293 42.059 -0.031 0.000 1.311 260 L HN 0.823 nan 8.230 nan 0.000 0.423 261 E N 1.014 121.203 120.200 -0.019 0.000 2.290 261 E HA 0.729 5.078 4.350 -0.000 0.000 0.274 261 E C -0.895 175.468 176.600 -0.396 0.000 0.889 261 E CA -0.651 55.626 56.400 -0.206 0.000 0.760 261 E CB 1.857 31.516 29.700 -0.068 0.000 1.206 261 E HN 0.557 nan 8.360 nan 0.000 0.419 262 G N 1.588 109.834 108.800 -0.923 0.000 3.209 262 G HA2 0.404 4.364 3.960 -0.000 0.000 0.236 262 G HA3 0.404 4.364 3.960 -0.000 0.000 0.236 262 G C -0.707 173.859 174.900 -0.557 0.000 1.329 262 G CA -1.381 43.252 45.100 -0.778 0.000 1.015 262 G HN 0.441 nan 8.290 nan 0.000 0.571 263 R N 0.314 120.660 120.500 -0.257 0.000 3.152 263 R HA 0.376 4.716 4.340 -0.000 0.000 0.209 263 R C 0.847 177.147 176.300 0.000 0.000 1.649 263 R CA 0.872 56.928 56.100 -0.073 0.000 1.185 263 R CB -0.357 29.964 30.300 0.035 0.000 1.258 263 R HN 1.057 nan 8.270 nan 0.000 0.656 264 G N 1.715 110.473 108.800 -0.071 0.000 2.151 264 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.156 264 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.156 264 G C -0.348 174.646 174.900 0.158 0.000 1.017 264 G CA -0.229 44.902 45.100 0.053 0.000 0.686 264 G HN 0.552 nan 8.290 nan 0.000 0.503 265 F N -1.817 118.130 119.950 -0.006 0.000 2.829 265 F HA 0.816 5.343 4.527 -0.000 0.000 0.319 265 F C -0.972 174.803 175.800 -0.042 0.000 1.153 265 F CA -1.223 56.756 58.000 -0.036 0.000 0.912 265 F CB 0.501 39.482 39.000 -0.032 0.000 1.292 265 F HN 0.513 nan 8.300 nan 0.000 0.447 266 R N 1.726 122.349 120.500 0.205 0.000 2.740 266 R HA 0.899 5.239 4.340 -0.000 0.000 0.273 266 R C -2.247 174.163 176.300 0.183 0.000 0.998 266 R CA -1.021 55.132 56.100 0.087 0.000 0.900 266 R CB 2.509 32.772 30.300 -0.062 0.000 1.223 266 R HN 0.818 nan 8.270 nan 0.000 0.466 267 I N 1.576 122.228 120.570 0.136 0.000 2.447 267 I HA 0.214 4.383 4.170 -0.000 0.000 0.287 267 I C -0.665 175.515 176.117 0.105 0.000 1.023 267 I CA -1.049 60.307 61.300 0.093 0.000 1.083 267 I CB 2.199 40.209 38.000 0.016 0.000 1.245 267 I HN 0.665 nan 8.210 nan 0.000 0.434 268 E N 6.610 126.862 120.200 0.087 0.000 2.220 268 E HA 0.244 4.593 4.350 -0.000 0.000 0.272 268 E C -0.992 175.661 176.600 0.090 0.000 1.099 268 E CA 0.165 56.626 56.400 0.101 0.000 0.907 268 E CB 0.413 30.150 29.700 0.063 0.000 1.022 268 E HN 0.378 nan 8.360 nan 0.000 0.428 269 L N 7.301 128.583 121.223 0.099 0.000 2.265 269 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 269 L C -1.815 175.083 176.870 0.046 0.000 1.058 269 L CA -2.074 52.804 54.840 0.064 0.000 0.809 269 L CB 0.993 43.078 42.059 0.045 0.000 1.179 269 L HN 0.424 nan 8.230 nan 0.000 0.429 270 P HA 0.026 nan 4.420 nan 0.000 0.272 270 P C -0.575 176.734 177.300 0.015 0.000 1.254 270 P CA -0.370 62.744 63.100 0.023 0.000 0.795 270 P CB 0.516 32.226 31.700 0.017 0.000 1.022 275 D N 2.754 123.149 120.400 -0.007 0.000 2.730 275 D HA -0.151 4.488 4.640 -0.000 0.000 0.227 275 D C -0.083 176.217 176.300 0.000 0.000 1.196 275 D CA 0.702 54.697 54.000 -0.008 0.000 0.620 275 D CB -0.522 40.271 40.800 -0.012 0.000 1.012 275 D HN 0.323 nan 8.370 nan 0.000 0.411 276 L N 0.083 121.305 121.223 -0.002 0.000 2.688 276 L HA 0.073 4.413 4.340 -0.000 0.000 0.234 276 L C 1.740 178.637 176.870 0.044 0.000 1.192 276 L CA -0.013 54.835 54.840 0.012 0.000 0.984 276 L CB 0.091 42.147 42.059 -0.006 0.000 1.232 276 L HN 0.112 nan 8.230 nan 0.000 0.465 277 L N -1.235 120.016 121.223 0.048 0.000 2.741 277 L HA 0.109 4.449 4.340 -0.000 0.000 0.237 277 L C 1.834 178.809 176.870 0.176 0.000 1.178 277 L CA -0.086 54.827 54.840 0.121 0.000 0.973 277 L CB -0.194 41.884 42.059 0.032 0.000 1.255 277 L HN 0.176 nan 8.230 nan 0.000 0.498 278 K N 0.477 120.936 120.400 0.098 0.000 2.089 278 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 278 K C 0.797 177.423 176.600 0.044 0.000 1.048 278 K CA 1.480 57.798 56.287 0.052 0.000 0.926 278 K CB -0.067 32.449 32.500 0.026 0.000 0.714 278 K HN 0.329 nan 8.250 nan 0.000 0.448 279 D N -0.721 119.713 120.400 0.057 0.000 2.338 279 D HA -0.055 4.584 4.640 -0.000 0.000 0.239 279 D C 0.294 176.391 176.300 -0.339 0.000 1.095 279 D CA 0.866 54.794 54.000 -0.120 0.000 0.888 279 D CB 0.171 40.872 40.800 -0.165 0.000 0.899 279 D HN 0.330 nan 8.370 nan 0.000 0.525 280 Y N -0.901 119.391 120.300 -0.013 0.000 2.610 280 Y HA 0.093 4.643 4.550 -0.000 0.000 0.254 280 Y C 0.702 176.586 175.900 -0.025 0.000 1.110 280 Y CA -0.317 57.778 58.100 -0.009 0.000 1.238 280 Y CB 0.638 39.099 38.460 0.001 0.000 1.322 280 Y HN -0.286 nan 8.280 nan 0.000 0.547 281 V N 1.422 121.378 119.914 0.069 0.000 2.584 281 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 281 V C 1.345 177.440 176.094 0.001 0.000 1.035 281 V CA 1.604 63.905 62.300 0.001 0.000 1.172 281 V CB -0.080 31.722 31.823 -0.035 0.000 0.896 281 V HN 0.738 nan 8.190 nan 0.000 0.486 282 G N 3.427 112.227 108.800 -0.000 0.000 2.176 282 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 282 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 282 G C 0.006 174.924 174.900 0.030 0.000 0.979 282 G CA 0.455 45.561 45.100 0.010 0.000 0.641 282 G HN 0.740 nan 8.290 nan 0.000 0.530 283 K N 0.315 120.752 120.400 0.062 0.000 2.295 283 K HA 0.752 5.071 4.320 -0.000 0.000 0.239 283 K C 0.053 176.729 176.600 0.127 0.000 0.991 283 K CA -0.246 56.096 56.287 0.092 0.000 0.845 283 K CB 1.267 33.830 32.500 0.105 0.000 1.197 283 K HN 0.011 nan 8.250 nan 0.000 0.441 284 T N 1.468 116.095 114.554 0.122 0.000 2.845 284 T HA 0.507 4.857 4.350 -0.000 0.000 0.288 284 T C -0.619 174.169 174.700 0.146 0.000 0.980 284 T CA -0.576 61.592 62.100 0.113 0.000 1.071 284 T CB 0.531 69.451 68.868 0.086 0.000 0.941 284 T HN 0.396 nan 8.240 nan 0.000 0.487 285 V N 1.304 121.287 119.914 0.115 0.000 3.160 285 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 285 V C -1.029 175.150 176.094 0.141 0.000 1.181 285 V CA -1.399 60.956 62.300 0.092 0.000 1.047 285 V CB 1.717 33.519 31.823 -0.035 0.000 1.068 285 V HN 0.726 nan 8.190 nan 0.000 0.441 286 L N 2.340 123.672 121.223 0.182 0.000 2.272 286 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 286 L C -0.641 176.444 176.870 0.358 0.000 1.032 286 L CA -0.169 54.823 54.840 0.252 0.000 0.810 286 L CB 1.271 43.461 42.059 0.218 0.000 1.205 286 L HN 0.755 nan 8.230 nan 0.000 0.422 287 F N 2.595 122.661 119.950 0.194 0.000 2.394 287 F HA 0.708 5.235 4.527 -0.000 0.000 0.340 287 F C 0.430 176.370 175.800 0.233 0.000 1.105 287 F CA -0.443 57.673 58.000 0.194 0.000 1.124 287 F CB 1.484 40.598 39.000 0.190 0.000 1.145 287 F HN 0.342 nan 8.300 nan 0.000 0.505 288 G N 6.740 115.207 108.800 -0.556 0.000 2.701 288 G HA2 0.606 4.565 3.960 -0.000 0.000 0.300 288 G HA3 0.606 4.565 3.960 -0.000 0.000 0.300 288 G C -2.172 172.413 174.900 -0.525 0.000 1.410 288 G CA -0.660 44.231 45.100 -0.348 0.000 1.014 288 G HN 0.899 nan 8.290 nan 0.000 0.509 289 I N 1.207 121.564 120.570 -0.356 0.000 2.680 289 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 289 I C -0.486 175.590 176.117 -0.068 0.000 1.244 289 I CA -1.005 60.196 61.300 -0.164 0.000 1.042 289 I CB 1.833 39.740 38.000 -0.156 0.000 1.277 289 I HN 0.468 nan 8.210 nan 0.000 0.423 290 R N 7.188 127.688 120.500 -0.000 0.000 2.490 290 R HA 0.258 4.598 4.340 -0.000 0.000 0.280 290 R C -1.865 174.363 176.300 -0.120 0.000 1.077 290 R CA -1.278 54.754 56.100 -0.114 0.000 1.065 290 R CB 0.446 30.581 30.300 -0.274 0.000 1.003 290 R HN 0.406 nan 8.270 nan 0.000 0.470 291 P HA -0.262 nan 4.420 nan 0.000 0.216 291 P C 0.815 178.074 177.300 -0.069 0.000 1.154 291 P CA 1.399 64.448 63.100 -0.085 0.000 0.865 291 P CB 0.138 31.788 31.700 -0.083 0.000 0.789 292 E N -1.703 118.415 120.200 -0.137 0.000 2.511 292 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 292 E C 0.467 177.044 176.600 -0.040 0.000 1.066 292 E CA 1.027 57.359 56.400 -0.112 0.000 0.871 292 E CB -0.814 28.801 29.700 -0.141 0.000 0.863 292 E HN 0.416 nan 8.360 nan 0.000 0.520 293 H N 0.061 119.156 119.070 0.041 0.000 2.505 293 H HA 0.454 5.010 4.556 -0.001 0.000 0.286 293 H C 0.127 175.480 175.328 0.042 0.000 1.072 293 H CA -0.010 56.062 56.048 0.040 0.000 1.141 293 H CB 0.012 29.790 29.762 0.026 0.000 1.550 293 H HN 0.147 nan 8.280 nan 0.000 0.547 294 M N -1.006 118.675 119.600 0.135 0.000 2.691 294 M HA 0.430 4.910 4.480 -0.000 0.000 0.293 294 M C 0.043 176.395 176.300 0.088 0.000 1.259 294 M CA -0.503 54.867 55.300 0.116 0.000 0.827 294 M CB 3.108 35.773 32.600 0.108 0.000 1.753 294 M HN -0.034 nan 8.290 nan 0.000 0.465 295 T N -0.280 114.325 114.554 0.086 0.000 2.671 295 T HA 0.725 5.075 4.350 -0.000 0.000 0.300 295 T C -1.971 172.767 174.700 0.063 0.000 1.238 295 T CA -0.527 61.609 62.100 0.059 0.000 1.020 295 T CB 1.745 70.636 68.868 0.037 0.000 1.503 295 T HN 0.415 nan 8.240 nan 0.000 0.497 296 V N 1.944 121.883 119.914 0.042 0.000 2.680 296 V HA 0.500 4.620 4.120 -0.000 0.000 0.309 296 V C 0.124 176.235 176.094 0.028 0.000 1.052 296 V CA -0.883 61.440 62.300 0.038 0.000 0.908 296 V CB 1.664 33.503 31.823 0.027 0.000 1.001 296 V HN 0.954 nan 8.190 nan 0.000 0.431 297 E N 2.870 123.087 120.200 0.028 0.000 2.442 297 E HA 0.266 4.616 4.350 -0.000 0.000 0.262 297 E C 0.757 177.369 176.600 0.019 0.000 1.004 297 E CA 0.894 57.311 56.400 0.028 0.000 0.928 297 E CB 0.486 30.198 29.700 0.020 0.000 0.937 297 E HN 1.237 nan 8.360 nan 0.000 0.446 298 G N 2.152 110.966 108.800 0.023 0.000 2.385 298 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.294 298 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.294 298 G C -0.435 174.467 174.900 0.004 0.000 1.070 298 G CA 0.130 45.238 45.100 0.014 0.000 1.172 298 G HN 0.502 nan 8.290 nan 0.000 0.516 305 M N 2.601 122.436 119.600 0.392 0.000 2.108 305 M HA 0.247 4.727 4.480 -0.000 0.000 0.354 305 M C 1.349 177.699 176.300 0.084 0.000 1.229 305 M CA -0.235 55.171 55.300 0.177 0.000 1.081 305 M CB 1.368 34.066 32.600 0.164 0.000 1.606 305 M HN 0.419 nan 8.290 nan 0.000 0.467 306 K N 2.252 122.676 120.400 0.040 0.000 1.985 306 K HA -0.045 4.274 4.320 -0.000 0.000 0.210 306 K C 0.180 176.778 176.600 -0.003 0.000 1.047 306 K CA 1.312 57.602 56.287 0.005 0.000 0.932 306 K CB 0.098 32.599 32.500 0.002 0.000 0.716 306 K HN 0.582 nan 8.250 nan 0.000 0.439 307 R N 1.220 121.725 120.500 0.008 0.000 2.494 307 R HA 0.255 4.595 4.340 -0.000 0.000 0.305 307 R C -0.489 175.827 176.300 0.027 0.000 0.959 307 R CA -0.399 55.707 56.100 0.010 0.000 0.864 307 R CB 1.947 32.251 30.300 0.007 0.000 1.159 307 R HN 0.195 nan 8.270 nan 0.000 0.446 308 T N -1.526 113.046 114.554 0.031 0.000 2.865 308 T HA 0.832 5.182 4.350 -0.000 0.000 0.294 308 T C -0.905 173.824 174.700 0.049 0.000 1.119 308 T CA -1.000 61.130 62.100 0.049 0.000 1.007 308 T CB 2.187 71.089 68.868 0.056 0.000 1.225 308 T HN 0.607 nan 8.240 nan 0.000 0.515 309 A N 0.859 123.717 122.820 0.063 0.000 2.393 309 A HA 0.882 5.202 4.320 -0.000 0.000 0.306 309 A C -0.701 176.905 177.584 0.037 0.000 1.050 309 A CA -0.950 51.119 52.037 0.053 0.000 0.724 309 A CB 1.540 20.585 19.000 0.076 0.000 1.248 309 A HN 0.754 nan 8.150 nan 0.000 0.424 310 R N -0.156 120.346 120.500 0.002 0.000 2.732 310 R HA 0.867 5.207 4.340 -0.000 0.000 0.278 310 R C -1.613 174.624 176.300 -0.104 0.000 0.976 310 R CA -0.472 55.608 56.100 -0.034 0.000 0.963 310 R CB 1.462 31.745 30.300 -0.027 0.000 1.150 310 R HN 0.555 nan 8.270 nan 0.000 0.478 311 L N 2.532 123.639 121.223 -0.195 0.000 2.737 311 L HA 0.409 4.748 4.340 -0.000 0.000 0.261 311 L C -0.872 175.783 176.870 -0.359 0.000 0.949 311 L CA -0.081 54.549 54.840 -0.351 0.000 0.952 311 L CB 1.254 42.879 42.059 -0.722 0.000 1.337 311 L HN 0.511 nan 8.230 nan 0.000 0.430 312 I N 2.225 122.660 120.570 -0.225 0.000 2.529 312 I HA 0.668 4.838 4.170 -0.000 0.000 0.284 312 I C 0.916 176.927 176.117 -0.177 0.000 1.082 312 I CA 0.329 61.533 61.300 -0.159 0.000 1.406 312 I CB 1.211 39.159 38.000 -0.087 0.000 1.405 312 I HN 0.794 nan 8.210 nan 0.000 0.548 313 G N 5.380 114.110 108.800 -0.118 0.000 2.682 313 G HA2 0.471 4.431 3.960 -0.000 0.000 0.290 313 G HA3 0.471 4.431 3.960 -0.000 0.000 0.290 313 G C -1.563 173.344 174.900 0.011 0.000 1.425 313 G CA -0.749 44.318 45.100 -0.055 0.000 0.807 313 G HN 0.438 nan 8.290 nan 0.000 0.482 314 K N 0.042 120.470 120.400 0.046 0.000 2.138 314 K HA 0.534 4.853 4.320 -0.000 0.000 0.263 314 K C -0.380 176.267 176.600 0.079 0.000 0.965 314 K CA -0.672 55.646 56.287 0.051 0.000 0.868 314 K CB 2.552 35.079 32.500 0.046 0.000 1.083 314 K HN 0.210 nan 8.250 nan 0.000 0.443 315 V N 2.988 122.940 119.914 0.064 0.000 2.479 315 V HA -0.061 4.059 4.120 -0.000 0.000 0.281 315 V C 0.890 177.034 176.094 0.084 0.000 1.031 315 V CA 0.443 62.787 62.300 0.073 0.000 1.038 315 V CB 0.874 32.714 31.823 0.029 0.000 0.981 315 V HN 0.842 nan 8.190 nan 0.000 0.478 316 D N 3.190 123.667 120.400 0.129 0.000 2.240 316 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 316 D C -0.065 176.362 176.300 0.211 0.000 0.963 316 D CA 0.587 54.678 54.000 0.151 0.000 0.863 316 D CB 0.387 41.289 40.800 0.170 0.000 0.973 316 D HN 0.383 nan 8.370 nan 0.000 0.501 317 F N -0.639 119.274 119.950 -0.061 0.000 2.703 317 F HA 0.429 4.956 4.527 -0.001 0.000 0.308 317 F C -1.910 173.715 175.800 -0.291 0.000 1.126 317 F CA -0.994 56.882 58.000 -0.206 0.000 0.959 317 F CB 1.202 40.004 39.000 -0.331 0.000 1.297 317 F HN -0.338 nan 8.300 nan 0.000 0.441 318 V N 3.247 122.495 119.914 -1.110 0.000 2.638 318 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 318 V C -1.093 174.488 176.094 -0.854 0.000 1.052 318 V CA -0.827 61.030 62.300 -0.739 0.000 0.885 318 V CB 1.891 33.441 31.823 -0.455 0.000 0.999 318 V HN 0.678 nan 8.190 nan 0.000 0.424 319 E N 3.333 123.304 120.200 -0.382 0.000 2.042 319 E HA 0.532 4.882 4.350 -0.000 0.000 0.260 319 E C -0.100 176.437 176.600 -0.105 0.000 0.975 319 E CA -0.386 55.915 56.400 -0.165 0.000 0.799 319 E CB 1.506 31.235 29.700 0.048 0.000 1.131 319 E HN 0.791 nan 8.360 nan 0.000 0.423 320 A N 4.546 127.295 122.820 -0.119 0.000 2.798 320 A HA 0.206 4.526 4.320 -0.000 0.000 0.316 320 A C 0.628 178.299 177.584 0.145 0.000 1.506 320 A CA -0.326 51.686 52.037 -0.041 0.000 1.162 320 A CB -0.381 18.522 19.000 -0.161 0.000 1.138 320 A HN 0.699 nan 8.150 nan 0.000 0.532 321 L N 1.849 123.144 121.223 0.120 0.000 2.611 321 L HA 0.233 4.573 4.340 -0.000 0.000 0.229 321 L C 1.899 178.809 176.870 0.065 0.000 1.137 321 L CA 0.557 55.448 54.840 0.085 0.000 0.901 321 L CB -0.495 41.591 42.059 0.046 0.000 1.098 321 L HN 0.893 nan 8.230 nan 0.000 0.456 322 G N 0.415 109.322 108.800 0.178 0.000 3.548 322 G HA2 -0.463 3.496 3.960 -0.000 0.000 0.224 322 G HA3 -0.463 3.496 3.960 -0.000 0.000 0.224 322 G C 1.126 176.037 174.900 0.019 0.000 1.351 322 G CA 1.033 46.090 45.100 -0.072 0.000 0.905 322 G HN 0.256 nan 8.290 nan 0.000 0.561 323 T N 0.494 115.052 114.554 0.006 0.000 2.951 323 T HA 0.242 4.592 4.350 -0.000 0.000 0.268 323 T C 0.462 175.175 174.700 0.022 0.000 1.073 323 T CA 2.029 64.131 62.100 0.004 0.000 1.134 323 T CB -0.203 68.659 68.868 -0.010 0.000 0.884 323 T HN 0.585 nan 8.240 nan 0.000 0.479 324 D N -0.610 119.813 120.400 0.039 0.000 2.609 324 D HA 0.341 4.981 4.640 -0.000 0.000 0.239 324 D C -1.311 175.016 176.300 0.044 0.000 1.229 324 D CA -0.341 53.678 54.000 0.032 0.000 0.808 324 D CB 2.302 43.111 40.800 0.015 0.000 1.448 324 D HN -0.059 nan 8.370 nan 0.000 0.433 325 T N 1.219 115.784 114.554 0.019 0.000 2.864 325 T HA 0.455 4.805 4.350 -0.000 0.000 0.299 325 T C 0.070 174.770 174.700 -0.002 0.000 1.011 325 T CA -0.405 61.689 62.100 -0.010 0.000 0.975 325 T CB 0.443 69.278 68.868 -0.055 0.000 0.962 325 T HN 0.158 nan 8.240 nan 0.000 0.448 326 I N 4.703 125.283 120.570 0.017 0.000 2.304 326 I HA 0.375 4.544 4.170 -0.000 0.000 0.291 326 I C -0.231 175.952 176.117 0.109 0.000 1.018 326 I CA -0.711 60.633 61.300 0.073 0.000 1.260 326 I CB 0.944 39.020 38.000 0.127 0.000 1.390 326 I HN 0.338 nan 8.210 nan 0.000 0.475 327 L N 6.440 127.735 121.223 0.120 0.000 2.289 327 L HA 0.425 4.764 4.340 -0.000 0.000 0.285 327 L C -0.111 176.938 176.870 0.299 0.000 1.049 327 L CA -0.588 54.334 54.840 0.137 0.000 0.804 327 L CB 0.635 42.736 42.059 0.070 0.000 1.195 327 L HN 0.546 nan 8.230 nan 0.000 0.428 328 H N 2.901 122.015 119.070 0.073 0.000 2.685 328 H HA 0.369 4.925 4.556 -0.000 0.000 0.286 328 H C -0.773 174.611 175.328 0.092 0.000 1.102 328 H CA -0.829 55.271 56.048 0.088 0.000 1.254 328 H CB 1.388 31.240 29.762 0.151 0.000 1.397 328 H HN 0.276 nan 8.280 nan 0.000 0.473 329 V N 4.129 124.160 119.914 0.193 0.000 2.483 329 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 329 V C 0.260 176.503 176.094 0.249 0.000 1.035 329 V CA -1.016 61.413 62.300 0.215 0.000 0.896 329 V CB 1.805 33.798 31.823 0.282 0.000 0.986 329 V HN 0.689 nan 8.190 nan 0.000 0.447 330 K N 3.900 124.440 120.400 0.233 0.000 2.310 330 K HA 0.364 4.684 4.320 -0.000 0.000 0.290 330 K C -1.144 175.655 176.600 0.332 0.000 1.077 330 K CA -0.152 56.274 56.287 0.232 0.000 0.922 330 K CB 0.371 32.963 32.500 0.154 0.000 1.057 330 K HN 0.416 nan 8.250 nan 0.000 0.479 331 F N 2.658 122.619 119.950 0.018 0.000 2.334 331 F HA 0.191 4.718 4.527 -0.000 0.000 0.365 331 F C 1.344 177.219 175.800 0.126 0.000 1.124 331 F CA -0.087 57.896 58.000 -0.029 0.000 1.166 331 F CB 0.271 39.138 39.000 -0.221 0.000 1.355 331 F HN 0.918 nan 8.300 nan 0.000 0.532 332 G N 3.899 112.835 108.800 0.226 0.000 2.622 332 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.307 332 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.307 332 G C 0.945 175.965 174.900 0.200 0.000 1.226 332 G CA 0.536 45.774 45.100 0.230 0.000 0.997 332 G HN 0.451 nan 8.290 nan 0.000 0.551 333 D N 1.676 122.196 120.400 0.201 0.000 2.355 333 D HA 0.200 4.840 4.640 -0.000 0.000 0.218 333 D C 1.143 177.542 176.300 0.165 0.000 1.004 333 D CA 0.843 54.931 54.000 0.147 0.000 0.880 333 D CB 0.326 41.191 40.800 0.108 0.000 0.911 333 D HN 0.366 nan 8.370 nan 0.000 0.528 334 E N 0.132 120.475 120.200 0.239 0.000 2.280 334 E HA 0.444 4.794 4.350 -0.000 0.000 0.261 334 E C -1.044 175.649 176.600 0.156 0.000 1.088 334 E CA -0.685 55.839 56.400 0.206 0.000 0.915 334 E CB 1.178 31.051 29.700 0.289 0.000 1.141 334 E HN -0.146 nan 8.360 nan 0.000 0.433 335 L N 2.901 124.168 121.223 0.073 0.000 2.372 335 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 335 L C -1.313 175.506 176.870 -0.084 0.000 0.988 335 L CA -0.786 54.071 54.840 0.030 0.000 0.833 335 L CB 1.355 43.439 42.059 0.042 0.000 1.236 335 L HN 0.381 nan 8.230 nan 0.000 0.410 336 V N 1.552 121.358 119.914 -0.180 0.000 3.074 336 V HA 0.707 4.827 4.120 -0.000 0.000 0.314 336 V C -0.636 175.334 176.094 -0.206 0.000 1.117 336 V CA -0.977 61.147 62.300 -0.294 0.000 1.014 336 V CB 2.101 33.542 31.823 -0.636 0.000 1.057 336 V HN 0.693 nan 8.190 nan 0.000 0.438 337 K N 1.408 121.687 120.400 -0.203 0.000 2.182 337 K HA 0.804 5.124 4.320 -0.000 0.000 0.262 337 K C -1.469 175.084 176.600 -0.079 0.000 0.957 337 K CA -0.719 55.488 56.287 -0.133 0.000 0.842 337 K CB 2.226 34.615 32.500 -0.185 0.000 1.099 337 K HN 0.592 nan 8.250 nan 0.000 0.438 338 V N 3.023 122.936 119.914 -0.002 0.000 2.487 338 V HA 0.265 4.385 4.120 -0.000 0.000 0.298 338 V C -0.519 175.588 176.094 0.022 0.000 1.028 338 V CA -0.861 61.447 62.300 0.014 0.000 0.860 338 V CB 1.586 33.442 31.823 0.054 0.000 0.991 338 V HN 0.646 nan 8.190 nan 0.000 0.427 339 K N 5.663 126.066 120.400 0.004 0.000 2.263 339 K HA 0.666 4.985 4.320 -0.000 0.000 0.272 339 K C -1.351 175.253 176.600 0.007 0.000 1.033 339 K CA -0.487 55.802 56.287 0.003 0.000 0.884 339 K CB 0.802 33.292 32.500 -0.016 0.000 1.107 339 K HN 0.618 nan 8.250 nan 0.000 0.460 340 L N 6.283 127.510 121.223 0.007 0.000 2.329 340 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 340 L C -2.248 174.624 176.870 0.003 0.000 1.014 340 L CA -2.635 52.207 54.840 0.004 0.000 0.814 340 L CB 1.770 43.828 42.059 -0.002 0.000 1.257 340 L HN 0.534 nan 8.230 nan 0.000 0.424 341 P HA 0.246 nan 4.420 nan 0.000 0.271 341 P C 0.232 177.539 177.300 0.012 0.000 1.218 341 P CA 0.406 63.508 63.100 0.004 0.000 0.780 341 P CB 0.922 32.621 31.700 -0.000 0.000 0.901 342 G N 0.848 109.662 108.800 0.023 0.000 2.741 342 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.222 342 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.222 342 G C -1.103 173.852 174.900 0.092 0.000 1.364 342 G CA -0.516 44.612 45.100 0.046 0.000 0.866 342 G HN 0.725 nan 8.290 nan 0.000 0.555 343 H N -0.388 118.668 119.070 -0.024 0.000 2.556 343 H HA 0.695 5.251 4.556 -0.000 0.000 0.310 343 H C 0.469 175.779 175.328 -0.029 0.000 1.057 343 H CA -0.558 55.473 56.048 -0.029 0.000 1.264 343 H CB 0.377 30.122 29.762 -0.028 0.000 1.404 343 H HN 0.527 nan 8.280 nan 0.000 0.462 344 I N 7.467 127.888 120.570 -0.249 0.000 2.901 344 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 344 I C -2.165 173.787 176.117 -0.275 0.000 1.553 344 I CA -1.393 59.785 61.300 -0.204 0.000 0.829 344 I CB 1.679 39.620 38.000 -0.098 0.000 1.840 344 I HN 0.494 nan 8.210 nan 0.000 0.606 345 P HA -0.002 nan 4.420 nan 0.000 0.301 345 P C 0.686 177.862 177.300 -0.206 0.000 1.560 345 P CA 0.229 63.123 63.100 -0.342 0.000 0.784 345 P CB -0.721 30.751 31.700 -0.379 0.000 1.715 346 I N -3.123 117.351 120.570 -0.161 0.000 3.055 346 I HA -0.057 4.113 4.170 -0.000 0.000 0.308 346 I C 0.274 176.322 176.117 -0.115 0.000 1.224 346 I CA 0.299 61.534 61.300 -0.109 0.000 1.443 346 I CB 0.548 38.500 38.000 -0.079 0.000 1.318 346 I HN -0.010 nan 8.210 nan 0.000 0.577 347 E N 5.996 126.146 120.200 -0.083 0.000 2.313 347 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 347 E C -2.248 174.318 176.600 -0.055 0.000 1.038 347 E CA -1.783 54.571 56.400 -0.077 0.000 0.863 347 E CB 0.833 30.502 29.700 -0.053 0.000 1.060 347 E HN 0.537 nan 8.360 nan 0.000 0.402 348 P HA -0.008 nan 4.420 nan 0.000 0.268 348 P C 0.527 177.831 177.300 0.006 0.000 1.208 348 P CA 0.772 63.866 63.100 -0.010 0.000 0.777 348 P CB 0.551 32.261 31.700 0.018 0.000 0.875 349 G N 1.530 110.343 108.800 0.022 0.000 2.336 349 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.233 349 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.233 349 G C 0.329 175.238 174.900 0.014 0.000 1.053 349 G CA 0.253 45.365 45.100 0.021 0.000 0.625 349 G HN 0.830 nan 8.290 nan 0.000 0.511 350 R N 1.524 122.027 120.500 0.005 0.000 2.694 350 R HA 0.605 4.945 4.340 -0.000 0.000 0.268 350 R C -0.015 176.290 176.300 0.008 0.000 1.061 350 R CA 0.253 56.354 56.100 0.001 0.000 1.133 350 R CB 0.628 30.922 30.300 -0.009 0.000 1.020 350 R HN 0.377 nan 8.270 nan 0.000 0.475 351 E N 1.764 121.966 120.200 0.004 0.000 2.242 351 E HA 0.377 4.726 4.350 -0.000 0.000 0.275 351 E C -1.018 175.582 176.600 -0.000 0.000 1.002 351 E CA -0.976 55.425 56.400 0.003 0.000 0.841 351 E CB 1.606 31.304 29.700 -0.003 0.000 1.109 351 E HN 0.509 nan 8.360 nan 0.000 0.394 352 V N -0.101 119.813 119.914 -0.000 0.000 3.007 352 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 352 V C -0.981 175.102 176.094 -0.017 0.000 1.120 352 V CA -1.122 61.178 62.300 0.001 0.000 0.980 352 V CB 1.862 33.697 31.823 0.020 0.000 1.033 352 V HN 0.553 nan 8.190 nan 0.000 0.429 353 K N 2.426 122.818 120.400 -0.014 0.000 2.250 353 K HA 0.584 4.904 4.320 -0.000 0.000 0.280 353 K C -0.808 175.787 176.600 -0.008 0.000 1.098 353 K CA -0.422 55.847 56.287 -0.030 0.000 0.916 353 K CB 1.534 34.024 32.500 -0.017 0.000 1.209 353 K HN 0.656 nan 8.250 nan 0.000 0.461 354 V N 5.759 125.656 119.914 -0.028 0.000 2.488 354 V HA 0.194 4.314 4.120 -0.000 0.000 0.277 354 V C 0.316 176.444 176.094 0.055 0.000 1.046 354 V CA -0.324 62.010 62.300 0.056 0.000 0.986 354 V CB 0.588 32.512 31.823 0.168 0.000 0.989 354 V HN 0.587 nan 8.190 nan 0.000 0.475 355 I N 6.195 126.819 120.570 0.090 0.000 2.330 355 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 355 I C -0.011 176.181 176.117 0.125 0.000 1.001 355 I CA -0.218 61.136 61.300 0.091 0.000 1.193 355 I CB 1.258 39.309 38.000 0.087 0.000 1.345 355 I HN 0.446 nan 8.210 nan 0.000 0.461 356 M N 4.782 124.465 119.600 0.138 0.000 2.264 356 M HA 0.250 4.730 4.480 -0.000 0.000 0.352 356 M C -0.284 176.091 176.300 0.125 0.000 1.173 356 M CA -0.482 54.915 55.300 0.162 0.000 1.075 356 M CB 1.223 33.957 32.600 0.224 0.000 1.621 356 M HN 0.397 nan 8.290 nan 0.000 0.457 357 D N 3.158 123.624 120.400 0.111 0.000 2.393 357 D HA 0.107 4.747 4.640 -0.000 0.000 0.232 357 D C 0.618 176.941 176.300 0.038 0.000 1.192 357 D CA -0.293 53.745 54.000 0.063 0.000 0.882 357 D CB 0.845 41.663 40.800 0.030 0.000 1.038 357 D HN 0.438 nan 8.370 nan 0.000 0.499 358 L N 3.456 124.707 121.223 0.045 0.000 2.187 358 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 358 L C 1.630 178.485 176.870 -0.025 0.000 1.100 358 L CA 1.392 56.255 54.840 0.038 0.000 0.765 358 L CB -0.367 41.718 42.059 0.044 0.000 0.904 358 L HN 0.419 nan 8.230 nan 0.000 0.437 359 D N -1.550 118.818 120.400 -0.053 0.000 2.347 359 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 359 D C 1.614 177.807 176.300 -0.178 0.000 0.976 359 D CA 0.563 54.505 54.000 -0.097 0.000 0.884 359 D CB 0.226 40.980 40.800 -0.075 0.000 0.915 359 D HN 0.262 nan 8.370 nan 0.000 0.526 360 M N 0.325 119.802 119.600 -0.204 0.000 2.475 360 M HA 0.243 4.723 4.480 -0.000 0.000 0.283 360 M C 0.429 176.524 176.300 -0.342 0.000 1.165 360 M CA -0.322 54.789 55.300 -0.315 0.000 0.976 360 M CB 0.414 32.742 32.600 -0.453 0.000 1.428 360 M HN -0.144 nan 8.290 nan 0.000 0.495 361 I N 0.393 120.772 120.570 -0.318 0.000 2.662 361 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 361 I C 0.308 176.048 176.117 -0.629 0.000 1.046 361 I CA -0.188 60.913 61.300 -0.331 0.000 1.361 361 I CB 0.828 38.803 38.000 -0.041 0.000 1.429 361 I HN 0.224 nan 8.210 nan 0.000 0.558 362 H N 3.850 122.767 119.070 -0.255 0.000 2.865 362 H HA 0.613 5.169 4.556 -0.000 0.000 0.372 362 H C -1.219 173.889 175.328 -0.366 0.000 1.173 362 H CA -0.672 55.159 56.048 -0.361 0.000 1.147 362 H CB 2.400 31.931 29.762 -0.386 0.000 1.805 362 H HN 0.167 nan 8.280 nan 0.000 0.553 363 V N 2.843 122.499 119.914 -0.430 0.000 2.612 363 V HA 0.285 4.404 4.120 -0.000 0.000 0.301 363 V C -1.130 174.676 176.094 -0.479 0.000 1.059 363 V CA -0.724 61.422 62.300 -0.256 0.000 0.886 363 V CB 1.312 33.045 31.823 -0.150 0.000 1.007 363 V HN 0.463 nan 8.190 nan 0.000 0.426 364 F N 1.717 121.648 119.950 -0.031 0.000 2.508 364 F HA 0.456 4.983 4.527 -0.001 0.000 0.325 364 F C 0.481 176.246 175.800 -0.059 0.000 1.090 364 F CA -0.873 57.104 58.000 -0.038 0.000 0.945 364 F CB 1.221 40.218 39.000 -0.005 0.000 1.156 364 F HN 0.516 nan 8.300 nan 0.000 0.463 365 D N 2.765 123.231 120.400 0.111 0.000 2.493 365 D HA -0.072 4.567 4.640 -0.000 0.000 0.240 365 D C 0.935 177.331 176.300 0.160 0.000 1.142 365 D CA 0.336 54.406 54.000 0.116 0.000 0.872 365 D CB 0.987 41.904 40.800 0.195 0.000 1.173 365 D HN 0.736 nan 8.370 nan 0.000 0.467 366 K N 3.105 123.598 120.400 0.156 0.000 2.211 366 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 366 K C 0.787 177.451 176.600 0.107 0.000 1.050 366 K CA 0.968 57.332 56.287 0.128 0.000 0.945 366 K CB 0.319 32.891 32.500 0.119 0.000 0.732 366 K HN 0.440 nan 8.250 nan 0.000 0.451 367 D N -0.508 119.962 120.400 0.117 0.000 2.202 367 D HA -0.092 4.548 4.640 -0.000 0.000 0.214 367 D C 1.921 178.269 176.300 0.081 0.000 0.967 367 D CA 1.805 55.859 54.000 0.089 0.000 0.871 367 D CB -0.185 40.665 40.800 0.084 0.000 1.020 367 D HN 0.362 nan 8.370 nan 0.000 0.474 368 T N -1.562 113.051 114.554 0.097 0.000 3.043 368 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 368 T C 0.775 175.531 174.700 0.093 0.000 1.094 368 T CA 0.568 62.720 62.100 0.086 0.000 1.127 368 T CB 0.112 69.036 68.868 0.093 0.000 0.905 368 T HN 0.185 nan 8.240 nan 0.000 0.490 369 E N 0.270 120.539 120.200 0.116 0.000 3.286 369 E HA -0.148 4.202 4.350 -0.000 0.000 0.292 369 E C -0.584 176.138 176.600 0.203 0.000 0.928 369 E CA 0.445 56.918 56.400 0.122 0.000 0.982 369 E CB -1.250 28.477 29.700 0.044 0.000 1.500 369 E HN 0.649 nan 8.360 nan 0.000 0.441 370 K N 0.415 120.939 120.400 0.207 0.000 2.174 370 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 370 K C 0.238 176.979 176.600 0.234 0.000 1.015 370 K CA 0.106 56.523 56.287 0.216 0.000 0.933 370 K CB 1.224 33.803 32.500 0.133 0.000 1.025 370 K HN 0.142 nan 8.250 nan 0.000 0.463 371 A N 2.871 125.812 122.820 0.201 0.000 2.540 371 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 371 A C 0.755 178.273 177.584 -0.110 0.000 1.061 371 A CA 0.296 52.276 52.037 -0.095 0.000 0.758 371 A CB -0.171 18.757 19.000 -0.120 0.000 0.991 371 A HN 0.834 nan 8.150 nan 0.000 0.502 372 I N 1.525 121.959 120.570 -0.227 0.000 4.197 372 I HA 0.109 4.279 4.170 -0.000 0.000 0.307 372 I C 0.178 176.188 176.117 -0.178 0.000 1.236 372 I CA 0.129 61.328 61.300 -0.169 0.000 1.321 372 I CB -0.219 37.613 38.000 -0.279 0.000 1.309 372 I HN 0.467 nan 8.210 nan 0.000 0.450 373 V N 0.000 119.751 119.914 -0.271 0.000 2.409 373 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 373 V CA 0.000 62.158 62.300 -0.236 0.000 1.235 373 V CB 0.000 31.716 31.823 -0.179 0.000 1.184 373 V HN 0.000 nan 8.190 nan 0.000 0.556