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 1wyt_1_D DATA FIRST_RESID 2 DATA SEQUENCE SFPLIFERSR KGRRGLKLVK AVPKAEDLIP KEHLREVPPR LPEVDELTLV DATA SEQUENCE RHYTGLSRRQ VGVDTTFYPL GSCTMKYNPK LHEEAARLFA DLHPYQDPRT DATA SEQUENCE AQGALRLMWE LGEYLKALTG MDAITLEPAA GAHGELTGIL IIRAYHEDRG DATA SEQUENCE EGRTRRVVLV PDSAHGSNPA TASMAGYQVR EIPSGPEGEV DLEALKRELG DATA SEQUENCE PHVAALMLTN PNTLGLFERR ILEISRLCKE AGVQLYYDGA NLNAIMGWAR DATA SEQUENCE PGDMGFDVVH LNLHKTFTVP HGGGGPGSGP VGVKAHLAPY LPVPLVERGE DATA SEQUENCE EGFYLDFDRP KSIGRVRSFY GNFLALVRAW AYIRTLGLEG LKKAAALAVL DATA SEQUENCE NARYLKELLK EKGYRVPYDG PSMHEFVAQP PEGFRALDLA KGLLELGFHP DATA SEQUENCE PTVYFPLIVK EALMVEPTET EAKETLEAFA EAMGALLKKP KEWLENAPYS DATA SEQUENCE TPVRRLDELR ANKHPKLTYF D 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.718 174.600 0.197 0.000 1.055 2 S CA 0.000 58.266 58.200 0.110 0.000 1.107 2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 3 F N 2.275 122.225 119.950 -0.000 0.000 2.588 3 F HA 0.691 5.218 4.527 0.000 0.000 0.318 3 F C -2.443 173.363 175.800 0.011 0.000 1.155 3 F CA -1.288 56.706 58.000 -0.010 0.000 0.967 3 F CB 1.764 40.741 39.000 -0.038 0.000 1.236 3 F HN 0.688 nan 8.300 nan 0.000 0.455 4 P HA 0.233 nan 4.420 nan 0.000 0.271 4 P C -0.776 176.435 177.300 -0.149 0.000 1.218 4 P CA -0.207 62.730 63.100 -0.273 0.000 0.780 4 P CB 1.280 32.790 31.700 -0.318 0.000 0.901 5 L N 2.569 123.765 121.223 -0.045 0.000 2.395 5 L HA 0.115 4.455 4.340 0.000 0.000 0.269 5 L C 2.147 178.860 176.870 -0.261 0.000 1.133 5 L CA -0.627 54.204 54.840 -0.015 0.000 0.812 5 L CB 0.520 42.593 42.059 0.023 0.000 1.125 5 L HN 0.334 nan 8.230 nan 0.000 0.452 6 I N 1.178 121.425 120.570 -0.539 0.000 2.335 6 I HA -0.275 3.895 4.170 0.000 0.000 0.251 6 I C 1.753 177.416 176.117 -0.756 0.000 1.129 6 I CA 1.753 62.470 61.300 -0.972 0.000 1.402 6 I CB -0.207 37.089 38.000 -1.173 0.000 1.069 6 I HN 0.478 nan 8.210 nan 0.000 0.424 7 F N 0.855 120.519 119.950 -0.476 0.000 2.206 7 F HA -0.076 4.451 4.527 0.000 0.000 0.298 7 F C 2.399 177.951 175.800 -0.413 0.000 1.090 7 F CA 1.314 58.989 58.000 -0.542 0.000 1.323 7 F CB -0.801 37.513 39.000 -1.144 0.000 1.028 7 F HN 0.139 nan 8.300 nan 0.000 0.492 8 E N 0.035 120.103 120.200 -0.220 0.000 2.208 8 E HA -0.119 4.231 4.350 0.000 0.000 0.193 8 E C 2.007 178.546 176.600 -0.101 0.000 0.988 8 E CA 0.597 56.942 56.400 -0.092 0.000 0.828 8 E CB -0.189 29.482 29.700 -0.047 0.000 0.763 8 E HN 0.430 nan 8.360 nan 0.000 0.478 9 R N 0.860 121.256 120.500 -0.174 0.000 2.276 9 R HA 0.089 4.429 4.340 0.000 0.000 0.203 9 R C 0.668 176.895 176.300 -0.121 0.000 1.017 9 R CA 0.010 56.015 56.100 -0.159 0.000 1.010 9 R CB 0.154 30.319 30.300 -0.225 0.000 0.900 9 R HN -0.071 nan 8.270 nan 0.000 0.469 10 S N 1.164 116.796 115.700 -0.114 0.000 2.572 10 S HA 0.192 4.662 4.470 0.000 0.000 0.279 10 S C 0.159 174.750 174.600 -0.014 0.000 1.341 10 S CA -0.072 58.094 58.200 -0.058 0.000 1.043 10 S CB 0.769 63.963 63.200 -0.011 0.000 0.887 10 S HN 0.118 nan 8.310 nan 0.000 0.516 11 R N 1.889 122.386 120.500 -0.005 0.000 2.538 11 R HA 0.288 4.629 4.340 0.000 0.000 0.292 11 R C -0.630 175.680 176.300 0.017 0.000 1.008 11 R CA -0.923 55.181 56.100 0.008 0.000 0.896 11 R CB 1.227 31.526 30.300 -0.002 0.000 1.187 11 R HN 0.468 nan 8.270 nan 0.000 0.440 12 K N 1.049 121.465 120.400 0.027 0.000 2.473 12 K HA -0.060 4.260 4.320 0.000 0.000 0.277 12 K C 0.854 177.465 176.600 0.019 0.000 1.052 12 K CA 1.727 58.031 56.287 0.028 0.000 1.114 12 K CB 0.057 32.574 32.500 0.029 0.000 0.869 12 K HN 0.873 nan 8.250 nan 0.000 0.481 13 G N 3.368 112.179 108.800 0.018 0.000 2.179 13 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 13 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 13 G C 0.332 175.238 174.900 0.009 0.000 0.977 13 G CA 0.641 45.749 45.100 0.013 0.000 0.641 13 G HN 0.671 nan 8.290 nan 0.000 0.533 14 R N 0.600 121.105 120.500 0.007 0.000 2.491 14 R HA 0.483 4.823 4.340 0.000 0.000 0.283 14 R C 0.158 176.459 176.300 0.002 0.000 1.072 14 R CA -0.266 55.835 56.100 0.002 0.000 1.048 14 R CB 0.325 30.622 30.300 -0.005 0.000 0.983 14 R HN 0.113 nan 8.270 nan 0.000 0.450 15 R N 2.173 122.673 120.500 0.001 0.000 2.664 15 R HA 0.379 4.720 4.340 0.000 0.000 0.286 15 R C 0.041 176.342 176.300 0.001 0.000 0.967 15 R CA -0.456 55.646 56.100 0.002 0.000 0.933 15 R CB 1.902 32.205 30.300 0.004 0.000 1.146 15 R HN 0.937 nan 8.270 nan 0.000 0.468 16 G N 1.582 110.383 108.800 0.002 0.000 3.157 16 G HA2 0.269 4.229 3.960 0.000 0.000 0.206 16 G HA3 0.269 4.229 3.960 0.000 0.000 0.206 16 G C -0.174 174.729 174.900 0.005 0.000 1.903 16 G CA -0.509 44.592 45.100 0.003 0.000 0.771 16 G HN 0.321 nan 8.290 nan 0.000 0.750 17 L N 1.114 122.340 121.223 0.005 0.000 2.485 17 L HA 0.255 4.595 4.340 0.000 0.000 0.275 17 L C -0.227 176.646 176.870 0.005 0.000 1.207 17 L CA 0.391 55.234 54.840 0.005 0.000 0.855 17 L CB 0.699 42.760 42.059 0.003 0.000 1.114 17 L HN 0.302 nan 8.230 nan 0.000 0.485 18 K N 5.079 125.482 120.400 0.004 0.000 2.575 18 K HA 0.329 4.649 4.320 0.000 0.000 0.236 18 K C 0.123 176.726 176.600 0.004 0.000 0.976 18 K CA -0.259 56.031 56.287 0.004 0.000 0.985 18 K CB 1.217 33.719 32.500 0.005 0.000 1.198 18 K HN 0.532 nan 8.250 nan 0.000 0.464 19 L N 1.375 122.601 121.223 0.004 0.000 2.607 19 L HA 0.193 4.533 4.340 0.000 0.000 0.228 19 L C -0.026 176.846 176.870 0.004 0.000 1.123 19 L CA -0.091 54.751 54.840 0.003 0.000 0.890 19 L CB 0.506 42.567 42.059 0.003 0.000 1.103 19 L HN 0.200 nan 8.230 nan 0.000 0.468 20 V N -0.252 119.664 119.914 0.004 0.000 2.588 20 V HA 0.186 4.306 4.120 0.000 0.000 0.304 20 V C 0.638 176.735 176.094 0.004 0.000 1.042 20 V CA -0.670 61.633 62.300 0.004 0.000 0.877 20 V CB 2.476 34.302 31.823 0.005 0.000 0.996 20 V HN 0.055 nan 8.190 nan 0.000 0.425 21 K N 2.959 123.361 120.400 0.004 0.000 2.202 21 K HA 0.365 4.685 4.320 0.000 0.000 0.201 21 K C 0.753 177.355 176.600 0.004 0.000 1.051 21 K CA 0.920 57.209 56.287 0.003 0.000 0.977 21 K CB 0.387 32.888 32.500 0.003 0.000 0.792 21 K HN 0.804 nan 8.250 nan 0.000 0.469 22 A N 1.835 124.657 122.820 0.004 0.000 2.536 22 A HA 0.366 4.686 4.320 0.000 0.000 0.329 22 A C -0.859 176.727 177.584 0.004 0.000 1.321 22 A CA -0.622 51.417 52.037 0.004 0.000 0.804 22 A CB 0.805 19.807 19.000 0.003 0.000 1.126 22 A HN 0.018 nan 8.150 nan 0.000 0.480 23 V N 5.396 125.313 119.914 0.005 0.000 2.421 23 V HA 0.164 4.284 4.120 0.000 0.000 0.271 23 V C -1.225 174.872 176.094 0.006 0.000 1.031 23 V CA -0.725 61.579 62.300 0.006 0.000 1.032 23 V CB -0.029 31.798 31.823 0.006 0.000 1.009 23 V HN 0.843 nan 8.190 nan 0.000 0.477 24 P HA 0.251 nan 4.420 nan 0.000 0.274 24 P C -0.768 176.537 177.300 0.007 0.000 1.237 24 P CA -0.670 62.433 63.100 0.006 0.000 0.793 24 P CB 0.769 32.472 31.700 0.006 0.000 0.977 25 K N 1.132 121.537 120.400 0.007 0.000 2.339 25 K HA 0.280 4.600 4.320 0.000 0.000 0.286 25 K C 1.213 177.819 176.600 0.010 0.000 1.050 25 K CA -0.263 56.028 56.287 0.008 0.000 0.956 25 K CB 0.625 33.130 32.500 0.007 0.000 0.990 25 K HN 0.505 nan 8.250 nan 0.000 0.475 26 A N 4.061 126.888 122.820 0.011 0.000 1.917 26 A HA -0.289 4.031 4.320 0.000 0.000 0.219 26 A C 1.997 179.592 177.584 0.017 0.000 1.182 26 A CA 2.109 54.155 52.037 0.015 0.000 0.633 26 A CB -0.548 18.462 19.000 0.016 0.000 0.819 26 A HN 0.895 nan 8.150 nan 0.000 0.448 27 E N -0.419 119.790 120.200 0.015 0.000 2.171 27 E HA -0.245 4.105 4.350 0.000 0.000 0.197 27 E C 0.773 177.382 176.600 0.016 0.000 0.997 27 E CA 1.385 57.795 56.400 0.016 0.000 0.810 27 E CB -0.479 29.228 29.700 0.012 0.000 0.738 27 E HN 0.553 nan 8.360 nan 0.000 0.467 28 D N 0.285 120.693 120.400 0.013 0.000 2.347 28 D HA 0.047 4.687 4.640 0.000 0.000 0.213 28 D C 1.843 178.150 176.300 0.012 0.000 0.985 28 D CA 0.594 54.601 54.000 0.011 0.000 0.879 28 D CB 0.305 41.110 40.800 0.009 0.000 0.919 28 D HN 0.309 nan 8.370 nan 0.000 0.526 29 L N -0.014 121.217 121.223 0.014 0.000 2.500 29 L HA 0.261 4.601 4.340 0.000 0.000 0.219 29 L C 0.797 177.677 176.870 0.017 0.000 1.057 29 L CA 0.322 55.170 54.840 0.012 0.000 0.854 29 L CB 0.444 42.508 42.059 0.009 0.000 1.078 29 L HN -0.108 nan 8.230 nan 0.000 0.480 30 I N -2.577 118.009 120.570 0.027 0.000 2.752 30 I HA 0.422 4.592 4.170 0.000 0.000 0.295 30 I C -2.738 173.419 176.117 0.067 0.000 1.219 30 I CA -2.209 59.118 61.300 0.045 0.000 1.030 30 I CB 1.905 39.929 38.000 0.039 0.000 1.259 30 I HN -0.233 nan 8.210 nan 0.000 0.423 31 P HA 0.080 nan 4.420 nan 0.000 0.265 31 P C 0.193 177.533 177.300 0.068 0.000 1.193 31 P CA -0.021 63.129 63.100 0.084 0.000 0.765 31 P CB 1.175 32.941 31.700 0.110 0.000 0.823 32 K N 1.914 122.329 120.400 0.025 0.000 2.144 32 K HA -0.192 4.128 4.320 0.000 0.000 0.209 32 K C 1.599 178.187 176.600 -0.020 0.000 1.047 32 K CA 1.747 58.038 56.287 0.007 0.000 0.927 32 K CB -0.034 32.464 32.500 -0.005 0.000 0.716 32 K HN 0.614 nan 8.250 nan 0.000 0.454 33 E N 0.116 120.267 120.200 -0.082 0.000 2.526 33 E HA -0.159 4.191 4.350 0.000 0.000 0.198 33 E C 0.695 177.146 176.600 -0.248 0.000 1.091 33 E CA 1.060 57.359 56.400 -0.167 0.000 0.880 33 E CB -0.086 29.479 29.700 -0.224 0.000 0.873 33 E HN 0.455 nan 8.360 nan 0.000 0.527 34 H N -0.077 118.994 119.070 0.002 0.000 2.986 34 H HA 0.354 4.910 4.556 0.000 0.000 0.267 34 H C 0.384 175.714 175.328 0.003 0.000 1.072 34 H CA -0.239 55.811 56.048 0.003 0.000 1.202 34 H CB 0.931 30.695 29.762 0.004 0.000 1.535 34 H HN 0.067 nan 8.280 nan 0.000 0.522 35 L N 1.872 123.155 121.223 0.100 0.000 2.350 35 L HA 0.255 4.595 4.340 0.000 0.000 0.275 35 L C 0.989 177.881 176.870 0.037 0.000 1.099 35 L CA -0.438 54.438 54.840 0.061 0.000 0.808 35 L CB 1.337 43.421 42.059 0.042 0.000 1.149 35 L HN -0.093 nan 8.230 nan 0.000 0.442 36 R N 1.531 122.049 120.500 0.031 0.000 2.522 36 R HA -0.058 4.282 4.340 0.000 0.000 0.284 36 R C 0.747 177.052 176.300 0.009 0.000 1.032 36 R CA 0.042 56.153 56.100 0.019 0.000 1.049 36 R CB 0.707 31.017 30.300 0.016 0.000 0.956 36 R HN 0.610 nan 8.270 nan 0.000 0.422 37 E N 2.847 123.048 120.200 0.002 0.000 2.014 37 E HA 0.001 4.351 4.350 0.000 0.000 0.190 37 E C -0.360 176.236 176.600 -0.008 0.000 0.980 37 E CA 1.024 57.422 56.400 -0.004 0.000 0.807 37 E CB 0.326 30.021 29.700 -0.008 0.000 0.770 37 E HN 0.398 nan 8.360 nan 0.000 0.451 38 V N 3.048 122.954 119.914 -0.014 0.000 2.370 38 V HA 0.321 4.441 4.120 0.000 0.000 0.279 38 V C -2.237 173.844 176.094 -0.022 0.000 1.029 38 V CA -1.768 60.518 62.300 -0.022 0.000 0.870 38 V CB 1.055 32.857 31.823 -0.036 0.000 0.984 38 V HN 0.219 nan 8.190 nan 0.000 0.451 39 P HA 0.169 nan 4.420 nan 0.000 0.268 39 P C -2.440 174.846 177.300 -0.024 0.000 1.208 39 P CA -0.756 62.338 63.100 -0.011 0.000 0.777 39 P CB -0.149 31.549 31.700 -0.002 0.000 0.875 40 P HA 0.153 nan 4.420 nan 0.000 0.275 40 P C -0.443 176.854 177.300 -0.006 0.000 1.227 40 P CA -0.148 62.944 63.100 -0.014 0.000 0.781 40 P CB 0.785 32.498 31.700 0.021 0.000 0.906 41 R N 2.435 122.896 120.500 -0.065 0.000 4.154 41 R HA 0.226 4.566 4.340 0.000 0.000 0.186 41 R C 0.310 176.749 176.300 0.232 0.000 1.750 41 R CA -0.169 55.918 56.100 -0.022 0.000 1.431 41 R CB -0.788 29.269 30.300 -0.406 0.000 1.383 41 R HN 0.459 nan 8.270 nan 0.000 0.788 42 L N 2.658 124.003 121.223 0.202 0.000 2.418 42 L HA 0.334 4.674 4.340 0.000 0.000 0.265 42 L C -1.496 175.512 176.870 0.230 0.000 1.143 42 L CA -2.158 52.836 54.840 0.257 0.000 0.809 42 L CB 0.491 42.631 42.059 0.136 0.000 1.124 42 L HN 0.172 nan 8.230 nan 0.000 0.456 43 P HA 0.032 nan 4.420 nan 0.000 0.268 43 P C -1.186 176.102 177.300 -0.020 0.000 1.205 43 P CA -0.074 62.999 63.100 -0.045 0.000 0.771 43 P CB 0.556 32.030 31.700 -0.377 0.000 0.858 44 E N 1.422 121.612 120.200 -0.016 0.000 2.256 44 E HA 0.356 4.707 4.350 0.000 0.000 0.243 44 E C -0.221 176.356 176.600 -0.037 0.000 0.925 44 E CA -0.732 55.662 56.400 -0.010 0.000 0.748 44 E CB 1.168 30.878 29.700 0.016 0.000 1.206 44 E HN 0.302 nan 8.360 nan 0.000 0.428 45 V N -0.676 119.209 119.914 -0.048 0.000 3.040 45 V HA 0.489 4.609 4.120 0.000 0.000 0.312 45 V C -0.258 175.820 176.094 -0.026 0.000 1.115 45 V CA -1.218 61.050 62.300 -0.053 0.000 0.998 45 V CB 2.172 33.938 31.823 -0.095 0.000 1.042 45 V HN 0.449 nan 8.190 nan 0.000 0.433 46 D N 0.484 120.873 120.400 -0.019 0.000 2.383 46 D HA 0.169 4.809 4.640 0.000 0.000 0.248 46 D C 0.649 176.952 176.300 0.006 0.000 1.170 46 D CA -0.194 53.803 54.000 -0.005 0.000 0.977 46 D CB 2.161 42.959 40.800 -0.003 0.000 1.120 46 D HN 0.805 nan 8.370 nan 0.000 0.481 47 E N -0.264 119.944 120.200 0.014 0.000 2.051 47 E HA -0.157 4.193 4.350 0.000 0.000 0.192 47 E C 2.084 178.706 176.600 0.037 0.000 0.991 47 E CA 0.456 56.871 56.400 0.026 0.000 0.799 47 E CB -0.010 29.703 29.700 0.021 0.000 0.748 47 E HN 0.490 nan 8.360 nan 0.000 0.449 48 L N 0.627 121.867 121.223 0.027 0.000 2.013 48 L HA -0.234 4.106 4.340 0.000 0.000 0.212 48 L C 2.383 179.277 176.870 0.040 0.000 1.073 48 L CA 1.916 56.775 54.840 0.032 0.000 0.753 48 L CB -0.530 41.541 42.059 0.021 0.000 0.890 48 L HN 0.293 nan 8.230 nan 0.000 0.432 49 T N 0.236 114.804 114.554 0.023 0.000 2.720 49 T HA -0.257 4.093 4.350 0.000 0.000 0.268 49 T C 1.739 176.469 174.700 0.051 0.000 1.037 49 T CA 1.712 63.821 62.100 0.014 0.000 1.144 49 T CB -0.339 68.513 68.868 -0.027 0.000 0.864 49 T HN 0.282 nan 8.240 nan 0.000 0.444 50 L N 1.063 122.328 121.223 0.069 0.000 2.079 50 L HA -0.074 4.266 4.340 0.000 0.000 0.210 50 L C 2.359 179.385 176.870 0.259 0.000 1.081 50 L CA 1.426 56.364 54.840 0.163 0.000 0.752 50 L CB -0.415 41.729 42.059 0.142 0.000 0.896 50 L HN 0.069 nan 8.230 nan 0.000 0.433 51 V N -0.239 119.774 119.914 0.165 0.000 2.323 51 V HA -0.201 3.919 4.120 0.000 0.000 0.244 51 V C 2.742 178.927 176.094 0.151 0.000 1.041 51 V CA 1.724 64.117 62.300 0.155 0.000 1.025 51 V CB -0.718 31.160 31.823 0.093 0.000 0.656 51 V HN 0.428 nan 8.190 nan 0.000 0.451 52 R N -0.499 120.072 120.500 0.118 0.000 2.091 52 R HA -0.214 4.127 4.340 0.000 0.000 0.238 52 R C 2.257 178.649 176.300 0.153 0.000 1.136 52 R CA 2.109 58.275 56.100 0.110 0.000 0.959 52 R CB -0.776 29.567 30.300 0.072 0.000 0.856 52 R HN 0.654 nan 8.270 nan 0.000 0.437 53 H N -0.053 119.036 119.070 0.031 0.000 2.267 53 H HA -0.165 4.391 4.556 0.000 0.000 0.297 53 H C 1.715 177.025 175.328 -0.031 0.000 1.080 53 H CA 2.088 58.120 56.048 -0.026 0.000 1.278 53 H CB -0.349 29.253 29.762 -0.267 0.000 1.365 53 H HN 0.151 nan 8.280 nan 0.000 0.489 54 Y N -0.293 120.070 120.300 0.105 0.000 2.314 54 Y HA -0.125 4.426 4.550 0.000 0.000 0.293 54 Y C 2.865 178.754 175.900 -0.019 0.000 1.129 54 Y CA 1.502 59.609 58.100 0.012 0.000 1.201 54 Y CB -0.514 37.985 38.460 0.065 0.000 0.999 54 Y HN 0.257 nan 8.280 nan 0.000 0.541 55 T N -0.831 113.806 114.554 0.138 0.000 2.737 55 T HA -0.148 4.202 4.350 0.000 0.000 0.265 55 T C 2.306 177.008 174.700 0.002 0.000 1.038 55 T CA 1.443 63.587 62.100 0.073 0.000 1.144 55 T CB -0.904 68.011 68.868 0.078 0.000 0.866 55 T HN 0.561 nan 8.240 nan 0.000 0.434 56 G N 1.210 110.024 108.800 0.022 0.000 2.442 56 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 56 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 56 G C 1.503 176.110 174.900 -0.489 0.000 1.141 56 G CA 0.425 45.486 45.100 -0.064 0.000 0.763 56 G HN 0.425 nan 8.290 nan 0.000 0.554 57 L N 1.352 122.298 121.223 -0.460 0.000 2.056 57 L HA -0.090 4.250 4.340 0.000 0.000 0.207 57 L C 3.320 180.032 176.870 -0.263 0.000 1.078 57 L CA 1.470 56.009 54.840 -0.501 0.000 0.749 57 L CB -0.408 41.452 42.059 -0.332 0.000 0.901 57 L HN 0.453 nan 8.230 nan 0.000 0.433 58 S N -0.133 115.490 115.700 -0.129 0.000 2.419 58 S HA -0.195 4.275 4.470 0.000 0.000 0.233 58 S C 1.947 176.501 174.600 -0.077 0.000 1.016 58 S CA 0.778 58.944 58.200 -0.058 0.000 0.974 58 S CB -0.333 62.865 63.200 -0.002 0.000 0.786 58 S HN 0.375 nan 8.310 nan 0.000 0.492 59 R N 0.517 120.946 120.500 -0.118 0.000 2.313 59 R HA 0.282 4.622 4.340 0.000 0.000 0.199 59 R C 1.435 177.656 176.300 -0.132 0.000 0.958 59 R CA 0.346 56.385 56.100 -0.101 0.000 1.047 59 R CB 0.017 30.267 30.300 -0.084 0.000 0.955 59 R HN 0.369 nan 8.270 nan 0.000 0.481 60 R N -0.231 120.153 120.500 -0.193 0.000 2.586 60 R HA 0.131 4.471 4.340 0.000 0.000 0.336 60 R C -0.333 175.900 176.300 -0.111 0.000 1.060 60 R CA -0.119 55.869 56.100 -0.186 0.000 1.079 60 R CB 0.604 30.710 30.300 -0.324 0.000 1.317 60 R HN -0.067 nan 8.270 nan 0.000 0.568 61 Q N 0.592 120.350 119.800 -0.070 0.000 2.456 61 Q HA 0.449 4.789 4.340 0.000 0.000 0.283 61 Q C -1.291 174.721 176.000 0.019 0.000 1.084 61 Q CA -0.870 54.924 55.803 -0.015 0.000 0.801 61 Q CB 2.286 31.017 28.738 -0.011 0.000 1.434 61 Q HN 0.027 nan 8.270 nan 0.000 0.419 62 V N -0.481 119.473 119.914 0.066 0.000 2.914 62 V HA 1.111 5.231 4.120 0.000 0.000 0.314 62 V C -0.227 175.989 176.094 0.204 0.000 1.084 62 V CA 0.014 62.372 62.300 0.096 0.000 0.963 62 V CB 1.533 33.388 31.823 0.054 0.000 1.025 62 V HN 0.851 nan 8.190 nan 0.000 0.432 63 G N 0.397 109.341 108.800 0.239 0.000 2.687 63 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 63 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 63 G C 0.078 175.179 174.900 0.336 0.000 1.420 63 G CA 0.034 45.311 45.100 0.295 0.000 0.796 63 G HN 0.910 nan 8.290 nan 0.000 0.485 64 V N 0.229 120.270 119.914 0.212 0.000 2.469 64 V HA -0.134 3.986 4.120 0.000 0.000 0.251 64 V C 2.444 178.655 176.094 0.195 0.000 1.064 64 V CA 2.443 64.881 62.300 0.230 0.000 1.066 64 V CB -0.452 31.442 31.823 0.118 0.000 0.667 64 V HN 0.667 nan 8.190 nan 0.000 0.461 65 D N 0.109 120.602 120.400 0.156 0.000 2.218 65 D HA -0.122 4.518 4.640 0.000 0.000 0.204 65 D C 2.237 178.595 176.300 0.097 0.000 0.976 65 D CA 1.906 55.986 54.000 0.132 0.000 0.853 65 D CB -0.041 40.825 40.800 0.109 0.000 0.939 65 D HN 0.685 nan 8.370 nan 0.000 0.481 66 T N -4.951 109.663 114.554 0.100 0.000 2.969 66 T HA 0.190 4.540 4.350 0.000 0.000 0.250 66 T C 0.683 175.415 174.700 0.053 0.000 1.021 66 T CA -0.079 62.058 62.100 0.061 0.000 1.003 66 T CB 0.645 69.539 68.868 0.043 0.000 1.040 66 T HN -0.133 nan 8.240 nan 0.000 0.492 67 T N 1.789 116.398 114.554 0.093 0.000 2.903 67 T HA 0.550 4.900 4.350 0.000 0.000 0.299 67 T C -1.650 173.157 174.700 0.179 0.000 1.093 67 T CA -0.736 61.404 62.100 0.067 0.000 1.002 67 T CB 1.816 70.642 68.868 -0.071 0.000 1.127 67 T HN 0.155 nan 8.240 nan 0.000 0.488 68 F N 2.797 122.774 119.950 0.046 0.000 2.506 68 F HA 0.399 4.926 4.527 0.000 0.000 0.371 68 F C -0.957 174.855 175.800 0.019 0.000 1.078 68 F CA -1.332 56.720 58.000 0.086 0.000 1.195 68 F CB -0.071 39.036 39.000 0.178 0.000 1.099 68 F HN 0.527 nan 8.300 nan 0.000 0.548 69 Y N 8.186 128.279 120.300 -0.345 0.000 2.915 69 Y HA 0.312 4.862 4.550 0.000 0.000 0.350 69 Y C -1.882 173.623 175.900 -0.660 0.000 1.061 69 Y CA -2.479 55.331 58.100 -0.482 0.000 1.179 69 Y CB 0.525 38.763 38.460 -0.370 0.000 1.180 69 Y HN 0.420 nan 8.280 nan 0.000 0.605 70 P HA 0.002 nan 4.420 nan 0.000 0.237 70 P C -0.520 176.556 177.300 -0.372 0.000 1.723 70 P CA 0.011 62.645 63.100 -0.776 0.000 0.882 70 P CB -0.051 30.906 31.700 -1.239 0.000 1.810 71 L N 1.092 122.185 121.223 -0.217 0.000 2.385 71 L HA 0.284 4.624 4.340 0.000 0.000 0.281 71 L C 1.513 178.312 176.870 -0.118 0.000 1.106 71 L CA 0.043 54.811 54.840 -0.121 0.000 0.856 71 L CB -0.336 41.665 42.059 -0.095 0.000 1.186 71 L HN 0.105 nan 8.230 nan 0.000 0.453 72 G N 2.557 111.296 108.800 -0.101 0.000 2.414 72 G HA2 0.309 4.269 3.960 0.000 0.000 0.236 72 G HA3 0.309 4.269 3.960 0.000 0.000 0.236 72 G C 0.713 175.613 174.900 -0.001 0.000 1.293 72 G CA 0.286 45.340 45.100 -0.076 0.000 0.869 72 G HN 1.182 nan 8.290 nan 0.000 0.556 73 S N -1.324 114.396 115.700 0.033 0.000 3.445 73 S HA -0.296 4.174 4.470 0.000 0.000 0.319 73 S C 1.047 175.649 174.600 0.003 0.000 1.209 73 S CA 1.115 59.352 58.200 0.063 0.000 0.934 73 S CB -2.295 60.953 63.200 0.081 0.000 0.999 73 S HN 0.999 nan 8.310 nan 0.000 0.582 74 C N 0.092 119.383 119.300 -0.016 0.000 3.545 74 C HA 0.407 4.867 4.460 0.000 0.000 0.368 74 C C 1.151 176.152 174.990 0.018 0.000 1.400 74 C CA 0.350 59.351 59.018 -0.028 0.000 1.848 74 C CB -0.564 27.089 27.740 -0.145 0.000 2.576 74 C HN 0.955 nan 8.230 nan 0.000 0.683 75 T N 2.796 117.349 114.554 -0.001 0.000 3.177 75 T HA -0.164 4.186 4.350 0.000 0.000 0.439 75 T C 0.043 174.766 174.700 0.039 0.000 0.771 75 T CA 0.665 62.776 62.100 0.019 0.000 2.254 75 T CB -0.794 68.074 68.868 -0.001 0.000 1.667 75 T HN 0.394 nan 8.240 nan 0.000 0.619 76 M N 2.215 121.780 119.600 -0.058 0.000 3.596 76 M HA 0.124 4.604 4.480 0.000 0.000 0.219 76 M C 0.972 177.288 176.300 0.026 0.000 1.471 76 M CA 0.282 55.524 55.300 -0.097 0.000 1.644 76 M CB -0.750 31.707 32.600 -0.238 0.000 1.083 76 M HN 0.536 nan 8.290 nan 0.000 0.579 77 K N -0.224 120.209 120.400 0.056 0.000 2.090 77 K HA 0.268 4.588 4.320 0.000 0.000 0.250 77 K C -0.321 176.331 176.600 0.087 0.000 1.004 77 K CA -0.769 55.560 56.287 0.070 0.000 0.919 77 K CB 0.889 33.400 32.500 0.018 0.000 1.045 77 K HN 0.119 nan 8.250 nan 0.000 0.471 78 Y N 1.766 122.061 120.300 -0.008 0.000 2.717 78 Y HA -0.023 4.527 4.550 0.000 0.000 0.330 78 Y C -0.955 174.897 175.900 -0.080 0.000 1.217 78 Y CA 0.005 58.091 58.100 -0.023 0.000 1.506 78 Y CB 0.077 38.530 38.460 -0.012 0.000 1.268 78 Y HN 0.637 nan 8.280 nan 0.000 0.561 79 N N 8.336 126.654 118.700 -0.637 0.000 2.589 79 N HA 0.245 4.985 4.740 0.000 0.000 0.232 79 N C -2.846 171.958 175.510 -1.176 0.000 1.015 79 N CA -1.536 51.113 53.050 -0.668 0.000 0.931 79 N CB 0.535 38.840 38.487 -0.303 0.000 1.150 79 N HN 0.418 nan 8.380 nan 0.000 0.512 80 P HA -0.072 nan 4.420 nan 0.000 0.262 80 P C 0.196 177.187 177.300 -0.515 0.000 1.182 80 P CA -0.103 62.400 63.100 -0.995 0.000 0.761 80 P CB 1.033 32.291 31.700 -0.736 0.000 0.795 81 K N 2.401 122.688 120.400 -0.188 0.000 2.281 81 K HA -0.134 4.186 4.320 0.000 0.000 0.203 81 K C 1.762 178.354 176.600 -0.013 0.000 1.046 81 K CA 0.762 57.021 56.287 -0.047 0.000 0.938 81 K CB -0.842 31.690 32.500 0.054 0.000 0.737 81 K HN 0.384 nan 8.250 nan 0.000 0.458 82 L N 1.077 122.287 121.223 -0.022 0.000 2.043 82 L HA -0.213 4.127 4.340 0.000 0.000 0.212 82 L C 1.943 178.930 176.870 0.194 0.000 1.075 82 L CA 1.896 56.788 54.840 0.087 0.000 0.752 82 L CB -0.581 41.550 42.059 0.119 0.000 0.891 82 L HN 0.315 nan 8.230 nan 0.000 0.432 83 H N -1.353 117.724 119.070 0.012 0.000 2.491 83 H HA -0.068 4.488 4.556 0.000 0.000 0.290 83 H C 1.713 177.039 175.328 -0.002 0.000 1.050 83 H CA 0.638 56.690 56.048 0.006 0.000 1.309 83 H CB 0.307 30.048 29.762 -0.035 0.000 1.392 83 H HN 0.419 nan 8.280 nan 0.000 0.554 84 E N 0.883 121.149 120.200 0.111 0.000 2.107 84 E HA -0.135 4.215 4.350 0.000 0.000 0.191 84 E C 2.129 178.771 176.600 0.070 0.000 0.982 84 E CA 0.666 57.103 56.400 0.062 0.000 0.809 84 E CB -0.015 29.704 29.700 0.032 0.000 0.756 84 E HN 0.441 nan 8.360 nan 0.000 0.459 85 E N 1.314 121.563 120.200 0.081 0.000 2.106 85 E HA -0.063 4.287 4.350 0.000 0.000 0.192 85 E C 1.866 178.527 176.600 0.102 0.000 0.984 85 E CA 1.338 57.786 56.400 0.080 0.000 0.806 85 E CB -0.293 29.454 29.700 0.078 0.000 0.750 85 E HN 0.143 nan 8.360 nan 0.000 0.458 86 A N 0.920 123.817 122.820 0.127 0.000 1.877 86 A HA -0.070 4.250 4.320 0.000 0.000 0.216 86 A C 2.471 180.158 177.584 0.171 0.000 1.186 86 A CA 2.311 54.438 52.037 0.149 0.000 0.620 86 A CB -1.097 17.977 19.000 0.123 0.000 0.822 86 A HN 0.385 nan 8.150 nan 0.000 0.443 87 A N 0.765 123.644 122.820 0.099 0.000 1.902 87 A HA -0.173 4.147 4.320 0.000 0.000 0.217 87 A C 2.162 179.841 177.584 0.159 0.000 1.181 87 A CA 1.641 53.731 52.037 0.088 0.000 0.623 87 A CB -0.548 18.462 19.000 0.016 0.000 0.818 87 A HN 0.718 nan 8.150 nan 0.000 0.443 88 R N -0.906 119.660 120.500 0.110 0.000 2.316 88 R HA 0.075 4.415 4.340 0.000 0.000 0.202 88 R C 1.150 177.493 176.300 0.072 0.000 1.029 88 R CA 0.862 57.011 56.100 0.083 0.000 1.018 88 R CB -0.472 29.855 30.300 0.046 0.000 0.888 88 R HN 0.307 nan 8.270 nan 0.000 0.471 89 L N 0.048 121.334 121.223 0.106 0.000 2.291 89 L HA 0.089 4.430 4.340 0.000 0.000 0.214 89 L C 0.589 177.308 176.870 -0.251 0.000 1.120 89 L CA 1.336 56.140 54.840 -0.061 0.000 0.799 89 L CB -0.109 41.924 42.059 -0.044 0.000 0.925 89 L HN 0.140 nan 8.230 nan 0.000 0.446 90 F N -2.078 117.898 119.950 0.044 0.000 2.735 90 F HA 0.376 4.903 4.527 0.000 0.000 0.304 90 F C 1.668 177.525 175.800 0.094 0.000 1.119 90 F CA 0.130 58.195 58.000 0.108 0.000 1.280 90 F CB -0.726 38.456 39.000 0.302 0.000 0.994 90 F HN -0.062 nan 8.300 nan 0.000 0.520 91 A N -0.756 122.157 122.820 0.155 0.000 1.929 91 A HA -0.110 4.210 4.320 0.000 0.000 0.216 91 A C 1.053 178.657 177.584 0.033 0.000 1.176 91 A CA 1.190 53.280 52.037 0.089 0.000 0.628 91 A CB -0.422 18.607 19.000 0.048 0.000 0.816 91 A HN 0.158 nan 8.150 nan 0.000 0.444 92 D N 0.192 120.597 120.400 0.009 0.000 2.934 92 D HA 0.422 5.062 4.640 0.000 0.000 0.237 92 D C -0.814 175.477 176.300 -0.015 0.000 1.158 92 D CA 0.415 54.408 54.000 -0.011 0.000 0.971 92 D CB -0.210 40.576 40.800 -0.022 0.000 1.123 92 D HN 0.259 nan 8.370 nan 0.000 0.467 93 L N 0.612 121.820 121.223 -0.025 0.000 2.410 93 L HA 0.335 4.675 4.340 0.000 0.000 0.270 93 L C -0.349 176.478 176.870 -0.071 0.000 0.983 93 L CA -0.984 53.830 54.840 -0.043 0.000 0.822 93 L CB 2.258 44.264 42.059 -0.090 0.000 1.285 93 L HN 0.173 nan 8.230 nan 0.000 0.409 94 H N 5.296 124.302 119.070 -0.106 0.000 2.489 94 H HA 0.275 4.831 4.556 0.000 0.000 0.322 94 H C -1.900 173.340 175.328 -0.147 0.000 1.091 94 H CA -1.829 54.135 56.048 -0.140 0.000 1.291 94 H CB 2.374 32.092 29.762 -0.073 0.000 1.436 94 H HN 0.372 nan 8.280 nan 0.000 0.480 95 P HA -0.175 nan 4.420 nan 0.000 0.218 95 P C 0.216 177.664 177.300 0.248 0.000 1.146 95 P CA 1.247 64.233 63.100 -0.189 0.000 0.813 95 P CB 0.179 31.326 31.700 -0.922 0.000 0.778 96 Y N 0.201 120.825 120.300 0.540 0.000 2.571 96 Y HA 0.193 4.744 4.550 0.000 0.000 0.275 96 Y C 1.567 177.549 175.900 0.137 0.000 1.179 96 Y CA -1.312 56.987 58.100 0.331 0.000 1.242 96 Y CB -0.967 37.657 38.460 0.273 0.000 1.126 96 Y HN 0.194 nan 8.280 nan 0.000 0.524 97 Q N -0.680 119.278 119.800 0.264 0.000 2.382 97 Q HA 0.102 4.442 4.340 0.000 0.000 0.229 97 Q C -0.248 175.814 176.000 0.104 0.000 1.006 97 Q CA -0.776 55.092 55.803 0.107 0.000 0.916 97 Q CB 0.771 29.554 28.738 0.075 0.000 1.235 97 Q HN 0.061 nan 8.270 nan 0.000 0.512 98 D N 2.184 122.618 120.400 0.057 0.000 2.502 98 D HA -0.034 4.606 4.640 0.000 0.000 0.249 98 D C -1.333 175.001 176.300 0.058 0.000 1.188 98 D CA -1.499 52.531 54.000 0.051 0.000 0.890 98 D CB 1.004 41.819 40.800 0.026 0.000 1.140 98 D HN 0.398 nan 8.370 nan 0.000 0.505 99 P HA -0.176 nan 4.420 nan 0.000 0.223 99 P C 1.233 178.568 177.300 0.059 0.000 1.144 99 P CA 0.674 63.815 63.100 0.068 0.000 0.783 99 P CB 0.297 32.050 31.700 0.089 0.000 0.771 100 R N 0.710 121.238 120.500 0.047 0.000 2.237 100 R HA -0.050 4.290 4.340 0.000 0.000 0.219 100 R C 1.769 178.089 176.300 0.032 0.000 1.080 100 R CA 1.755 57.876 56.100 0.036 0.000 0.995 100 R CB -0.851 29.461 30.300 0.021 0.000 0.875 100 R HN 0.258 nan 8.270 nan 0.000 0.462 101 T N -4.796 109.775 114.554 0.029 0.000 3.085 101 T HA 0.387 4.737 4.350 0.000 0.000 0.264 101 T C 0.673 175.384 174.700 0.017 0.000 1.019 101 T CA 0.105 62.216 62.100 0.019 0.000 0.910 101 T CB 1.128 70.003 68.868 0.012 0.000 1.059 101 T HN 0.084 nan 8.240 nan 0.000 0.542 102 A N 0.618 123.452 122.820 0.025 0.000 2.631 102 A HA 0.382 4.702 4.320 0.000 0.000 0.294 102 A C 1.836 179.435 177.584 0.025 0.000 1.156 102 A CA -0.415 51.627 52.037 0.009 0.000 0.963 102 A CB 0.024 19.014 19.000 -0.016 0.000 1.202 102 A HN 0.233 nan 8.150 nan 0.000 0.523 103 Q N -0.029 119.806 119.800 0.059 0.000 2.170 103 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 103 Q C 1.988 178.029 176.000 0.068 0.000 0.976 103 Q CA 1.732 57.600 55.803 0.109 0.000 0.858 103 Q CB -0.383 28.441 28.738 0.142 0.000 0.907 103 Q HN 0.686 nan 8.270 nan 0.000 0.433 104 G N 0.603 109.441 108.800 0.064 0.000 2.402 104 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 104 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 104 G C 1.543 176.507 174.900 0.107 0.000 1.162 104 G CA 1.042 46.193 45.100 0.085 0.000 0.777 104 G HN 0.454 nan 8.290 nan 0.000 0.539 105 A N 0.511 123.413 122.820 0.135 0.000 1.872 105 A HA 0.160 4.480 4.320 0.000 0.000 0.214 105 A C 2.314 179.895 177.584 -0.005 0.000 1.187 105 A CA 1.147 53.263 52.037 0.131 0.000 0.614 105 A CB -0.370 18.551 19.000 -0.131 0.000 0.826 105 A HN 0.253 nan 8.150 nan 0.000 0.442 106 L N -0.042 121.126 121.223 -0.092 0.000 2.083 106 L HA -0.113 4.227 4.340 0.000 0.000 0.209 106 L C 2.495 179.124 176.870 -0.402 0.000 1.083 106 L CA 2.085 56.836 54.840 -0.148 0.000 0.752 106 L CB -1.328 40.705 42.059 -0.043 0.000 0.899 106 L HN 0.546 nan 8.230 nan 0.000 0.433 107 R N -0.157 119.954 120.500 -0.648 0.000 2.075 107 R HA -0.167 4.173 4.340 0.000 0.000 0.232 107 R C 2.438 178.479 176.300 -0.431 0.000 1.126 107 R CA 1.272 56.705 56.100 -1.112 0.000 0.963 107 R CB -0.295 29.567 30.300 -0.729 0.000 0.858 107 R HN 0.335 nan 8.270 nan 0.000 0.435 108 L N 0.388 121.424 121.223 -0.310 0.000 2.083 108 L HA -0.157 4.183 4.340 0.000 0.000 0.209 108 L C 2.256 178.998 176.870 -0.213 0.000 1.083 108 L CA 1.409 56.012 54.840 -0.395 0.000 0.752 108 L CB -0.082 41.550 42.059 -0.712 0.000 0.899 108 L HN 0.328 nan 8.230 nan 0.000 0.433 109 M N -1.838 117.687 119.600 -0.126 0.000 2.117 109 M HA -0.249 4.231 4.480 0.000 0.000 0.262 109 M C 2.090 178.340 176.300 -0.083 0.000 1.065 109 M CA 2.149 57.412 55.300 -0.060 0.000 1.114 109 M CB -0.630 31.985 32.600 0.025 0.000 1.361 109 M HN 0.475 nan 8.290 nan 0.000 0.408 110 W N 1.825 122.962 121.300 -0.272 0.000 2.355 110 W HA -0.171 4.489 4.660 0.000 0.000 0.309 110 W C 2.085 178.449 176.519 -0.258 0.000 1.206 110 W CA 1.741 58.945 57.345 -0.236 0.000 1.284 110 W CB -0.139 29.169 29.460 -0.253 0.000 1.145 110 W HN 0.195 nan 8.180 nan 0.000 0.502 111 E N -0.135 119.979 120.200 -0.143 0.000 2.077 111 E HA -0.271 4.079 4.350 0.000 0.000 0.193 111 E C 2.028 177.973 176.600 -1.092 0.000 0.989 111 E CA 1.508 57.587 56.400 -0.535 0.000 0.800 111 E CB -0.781 28.901 29.700 -0.031 0.000 0.746 111 E HN 0.252 nan 8.360 nan 0.000 0.452 112 L N 1.064 122.024 121.223 -0.437 0.000 2.042 112 L HA -0.074 4.266 4.340 0.000 0.000 0.210 112 L C 2.220 178.851 176.870 -0.397 0.000 1.076 112 L CA 2.269 56.941 54.840 -0.279 0.000 0.749 112 L CB -0.929 41.114 42.059 -0.026 0.000 0.893 112 L HN 0.096 nan 8.230 nan 0.000 0.432 113 G N -1.117 107.431 108.800 -0.421 0.000 2.442 113 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 113 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 113 G C 1.428 176.033 174.900 -0.493 0.000 1.141 113 G CA 0.708 45.565 45.100 -0.406 0.000 0.763 113 G HN 0.437 nan 8.290 nan 0.000 0.554 114 E N 0.216 119.967 120.200 -0.748 0.000 2.106 114 E HA -0.086 4.264 4.350 0.000 0.000 0.192 114 E C 2.260 178.647 176.600 -0.355 0.000 0.984 114 E CA 0.763 56.755 56.400 -0.679 0.000 0.806 114 E CB -0.344 28.781 29.700 -0.959 0.000 0.750 114 E HN 0.580 nan 8.360 nan 0.000 0.458 115 Y N 0.691 120.822 120.300 -0.281 0.000 2.220 115 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 115 Y C 2.475 178.250 175.900 -0.209 0.000 1.129 115 Y CA 0.387 58.349 58.100 -0.230 0.000 1.161 115 Y CB -1.002 37.309 38.460 -0.247 0.000 0.997 115 Y HN -0.047 nan 8.280 nan 0.000 0.522 116 L N -0.190 120.974 121.223 -0.097 0.000 2.083 116 L HA -0.218 4.122 4.340 0.000 0.000 0.209 116 L C 2.282 179.081 176.870 -0.118 0.000 1.083 116 L CA 1.457 56.209 54.840 -0.147 0.000 0.752 116 L CB -0.492 41.424 42.059 -0.237 0.000 0.899 116 L HN 0.132 nan 8.230 nan 0.000 0.433 117 K N 0.050 120.362 120.400 -0.146 0.000 2.057 117 K HA -0.112 4.208 4.320 0.000 0.000 0.206 117 K C 2.205 178.747 176.600 -0.096 0.000 1.050 117 K CA 1.332 57.540 56.287 -0.131 0.000 0.935 117 K CB -0.230 32.170 32.500 -0.166 0.000 0.715 117 K HN 0.272 nan 8.250 nan 0.000 0.439 118 A N 0.707 123.478 122.820 -0.082 0.000 2.015 118 A HA -0.073 4.247 4.320 0.000 0.000 0.219 118 A C 1.977 179.531 177.584 -0.051 0.000 1.163 118 A CA 1.098 53.100 52.037 -0.057 0.000 0.646 118 A CB -0.385 18.593 19.000 -0.036 0.000 0.806 118 A HN 0.165 nan 8.150 nan 0.000 0.448 119 L N -0.560 120.638 121.223 -0.042 0.000 2.209 119 L HA -0.060 4.280 4.340 0.000 0.000 0.207 119 L C 2.558 179.402 176.870 -0.042 0.000 1.094 119 L CA 1.632 56.457 54.840 -0.025 0.000 0.790 119 L CB -0.168 41.910 42.059 0.032 0.000 0.932 119 L HN 0.615 nan 8.230 nan 0.000 0.447 120 T N -4.770 109.745 114.554 -0.066 0.000 3.023 120 T HA 0.236 4.586 4.350 0.000 0.000 0.253 120 T C 1.314 175.949 174.700 -0.107 0.000 1.038 120 T CA 0.374 62.407 62.100 -0.112 0.000 0.962 120 T CB 0.678 69.469 68.868 -0.129 0.000 1.018 120 T HN 0.336 nan 8.240 nan 0.000 0.521 121 G N 2.224 110.978 108.800 -0.077 0.000 2.198 121 G HA2 -0.192 3.768 3.960 0.000 0.000 0.257 121 G HA3 -0.192 3.768 3.960 0.000 0.000 0.257 121 G C -0.066 174.798 174.900 -0.061 0.000 1.042 121 G CA 0.203 45.268 45.100 -0.059 0.000 0.791 121 G HN 0.462 nan 8.290 nan 0.000 0.502 122 M N -0.139 119.414 119.600 -0.078 0.000 2.478 122 M HA 0.391 4.871 4.480 0.000 0.000 0.327 122 M C 0.778 177.029 176.300 -0.082 0.000 1.187 122 M CA -0.715 54.536 55.300 -0.082 0.000 1.022 122 M CB 1.153 33.696 32.600 -0.096 0.000 1.629 122 M HN 0.008 nan 8.290 nan 0.000 0.461 123 D N 0.713 121.065 120.400 -0.080 0.000 2.301 123 D HA 0.271 4.911 4.640 0.000 0.000 0.206 123 D C 0.260 176.512 176.300 -0.080 0.000 0.979 123 D CA 0.639 54.597 54.000 -0.070 0.000 0.874 123 D CB 0.616 41.383 40.800 -0.056 0.000 0.968 123 D HN 0.603 nan 8.370 nan 0.000 0.510 124 A N 0.109 122.874 122.820 -0.091 0.000 2.566 124 A HA 0.755 5.075 4.320 0.000 0.000 0.292 124 A C -1.334 176.191 177.584 -0.099 0.000 1.112 124 A CA -0.585 51.398 52.037 -0.091 0.000 0.707 124 A CB 2.089 21.043 19.000 -0.077 0.000 1.302 124 A HN 0.075 nan 8.150 nan 0.000 0.409 125 I N -0.217 120.292 120.570 -0.101 0.000 2.908 125 I HA 0.580 4.750 4.170 0.000 0.000 0.300 125 I C -0.904 175.164 176.117 -0.082 0.000 1.385 125 I CA -0.099 61.143 61.300 -0.097 0.000 1.004 125 I CB 2.403 40.326 38.000 -0.128 0.000 1.309 125 I HN 0.770 nan 8.210 nan 0.000 0.449 126 T N 6.055 120.575 114.554 -0.058 0.000 2.856 126 T HA 0.595 4.945 4.350 0.000 0.000 0.283 126 T C 0.034 174.718 174.700 -0.027 0.000 1.008 126 T CA -0.462 61.616 62.100 -0.038 0.000 0.997 126 T CB 1.126 69.984 68.868 -0.018 0.000 0.992 126 T HN 0.533 nan 8.240 nan 0.000 0.454 127 L N 3.438 124.655 121.223 -0.011 0.000 2.959 127 L HA 0.406 4.746 4.340 0.000 0.000 0.259 127 L C 2.002 178.905 176.870 0.054 0.000 1.185 127 L CA -0.128 54.713 54.840 0.002 0.000 0.998 127 L CB 0.178 42.227 42.059 -0.018 0.000 1.337 127 L HN 0.714 nan 8.230 nan 0.000 0.555 128 E N 1.749 121.988 120.200 0.065 0.000 2.051 128 E HA 0.015 4.365 4.350 0.000 0.000 0.189 128 E C -1.400 175.280 176.600 0.133 0.000 0.979 128 E CA -0.046 56.415 56.400 0.102 0.000 0.803 128 E CB -0.276 29.477 29.700 0.089 0.000 0.761 128 E HN 0.194 nan 8.360 nan 0.000 0.451 129 P HA -0.059 nan 4.420 nan 0.000 0.265 129 P C -0.636 176.853 177.300 0.314 0.000 1.187 129 P CA 0.368 63.595 63.100 0.212 0.000 0.766 129 P CB 1.118 32.841 31.700 0.039 0.000 0.820 130 A N 3.029 126.172 122.820 0.538 0.000 2.336 130 A HA 0.593 4.913 4.320 0.000 0.000 0.278 130 A C 0.764 178.452 177.584 0.172 0.000 1.371 130 A CA 0.169 52.308 52.037 0.170 0.000 0.842 130 A CB -0.530 18.402 19.000 -0.114 0.000 1.363 130 A HN 0.638 nan 8.150 nan 0.000 0.517 131 A N -2.358 120.471 122.820 0.015 0.000 2.336 131 A HA 0.622 4.942 4.320 0.000 0.000 0.278 131 A C 1.514 179.162 177.584 0.107 0.000 1.371 131 A CA 0.671 52.697 52.037 -0.018 0.000 0.842 131 A CB -1.080 17.645 19.000 -0.459 0.000 1.363 131 A HN 2.789 nan 8.150 nan 0.000 0.517 132 G N -1.449 107.427 108.800 0.126 0.000 2.583 132 G HA2 0.088 4.048 3.960 0.000 0.000 0.292 132 G HA3 0.088 4.048 3.960 0.000 0.000 0.292 132 G C 1.008 176.021 174.900 0.189 0.000 1.203 132 G CA 1.486 46.661 45.100 0.127 0.000 0.987 132 G HN 2.160 nan 8.290 nan 0.000 0.554 133 A N -0.865 122.037 122.820 0.136 0.000 2.423 133 A HA 0.457 4.777 4.320 0.000 0.000 0.246 133 A C 1.482 179.118 177.584 0.086 0.000 1.278 133 A CA 1.273 53.373 52.037 0.105 0.000 0.903 133 A CB -0.378 18.658 19.000 0.060 0.000 0.997 133 A HN 0.812 nan 8.150 nan 0.000 0.510 134 H N 0.119 119.205 119.070 0.027 0.000 2.352 134 H HA -0.161 4.395 4.556 0.000 0.000 0.299 134 H C 2.141 177.449 175.328 -0.033 0.000 1.097 134 H CA 1.571 57.624 56.048 0.008 0.000 1.311 134 H CB 0.137 29.918 29.762 0.032 0.000 1.377 134 H HN 0.516 nan 8.280 nan 0.000 0.504 135 G N -0.024 108.756 108.800 -0.034 0.000 2.421 135 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 135 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 135 G C 1.570 176.099 174.900 -0.619 0.000 1.143 135 G CA 0.534 45.479 45.100 -0.259 0.000 0.784 135 G HN 0.484 nan 8.290 nan 0.000 0.541 136 E N -0.267 119.478 120.200 -0.759 0.000 2.051 136 E HA -0.121 4.229 4.350 0.000 0.000 0.192 136 E C 2.358 178.860 176.600 -0.163 0.000 0.991 136 E CA 0.892 57.072 56.400 -0.367 0.000 0.799 136 E CB -0.162 29.430 29.700 -0.181 0.000 0.748 136 E HN 0.323 nan 8.360 nan 0.000 0.449 137 L N 0.698 121.837 121.223 -0.140 0.000 2.046 137 L HA -0.142 4.198 4.340 0.000 0.000 0.208 137 L C 2.252 179.073 176.870 -0.081 0.000 1.077 137 L CA 2.087 56.877 54.840 -0.084 0.000 0.747 137 L CB -0.788 41.238 42.059 -0.055 0.000 0.896 137 L HN 0.083 nan 8.230 nan 0.000 0.432 138 T N -0.361 114.109 114.554 -0.141 0.000 2.684 138 T HA -0.133 4.217 4.350 0.000 0.000 0.267 138 T C 1.692 176.386 174.700 -0.011 0.000 1.036 138 T CA 1.408 63.446 62.100 -0.104 0.000 1.148 138 T CB -1.010 67.767 68.868 -0.151 0.000 0.863 138 T HN 0.611 nan 8.240 nan 0.000 0.436 139 G N 1.408 110.227 108.800 0.032 0.000 2.422 139 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 139 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 139 G C 1.429 176.428 174.900 0.165 0.000 1.146 139 G CA 0.340 45.536 45.100 0.160 0.000 0.769 139 G HN 0.378 nan 8.290 nan 0.000 0.547 140 I N 0.400 121.021 120.570 0.084 0.000 2.353 140 I HA 0.009 4.179 4.170 0.000 0.000 0.248 140 I C 2.467 178.656 176.117 0.120 0.000 1.119 140 I CA 0.539 61.882 61.300 0.072 0.000 1.417 140 I CB -0.729 37.281 38.000 0.017 0.000 1.078 140 I HN 0.064 nan 8.210 nan 0.000 0.421 141 L N 0.375 121.638 121.223 0.067 0.000 2.217 141 L HA -0.058 4.282 4.340 0.000 0.000 0.211 141 L C 2.411 179.311 176.870 0.051 0.000 1.107 141 L CA 1.427 56.298 54.840 0.052 0.000 0.783 141 L CB -0.828 41.243 42.059 0.020 0.000 0.919 141 L HN 0.145 nan 8.230 nan 0.000 0.442 142 I N -1.111 119.495 120.570 0.059 0.000 2.252 142 I HA -0.298 3.872 4.170 0.000 0.000 0.245 142 I C 2.322 178.429 176.117 -0.018 0.000 1.102 142 I CA 1.130 62.465 61.300 0.059 0.000 1.385 142 I CB -0.136 37.916 38.000 0.086 0.000 1.064 142 I HN 0.141 nan 8.210 nan 0.000 0.414 143 I N 0.334 120.922 120.570 0.031 0.000 2.226 143 I HA -0.284 3.886 4.170 0.000 0.000 0.245 143 I C 2.796 178.936 176.117 0.039 0.000 1.100 143 I CA 1.205 62.511 61.300 0.009 0.000 1.374 143 I CB -0.451 37.590 38.000 0.069 0.000 1.057 143 I HN 0.204 nan 8.210 nan 0.000 0.413 144 R N 1.326 121.918 120.500 0.153 0.000 2.115 144 R HA -0.148 4.192 4.340 0.000 0.000 0.230 144 R C 2.285 178.596 176.300 0.018 0.000 1.111 144 R CA 1.487 57.709 56.100 0.204 0.000 0.976 144 R CB -0.154 30.236 30.300 0.150 0.000 0.870 144 R HN 0.359 nan 8.270 nan 0.000 0.445 145 A N 0.108 122.861 122.820 -0.113 0.000 1.930 145 A HA -0.201 4.120 4.320 0.000 0.000 0.217 145 A C 1.921 179.164 177.584 -0.569 0.000 1.175 145 A CA 1.083 52.965 52.037 -0.259 0.000 0.627 145 A CB -0.730 18.138 19.000 -0.220 0.000 0.815 145 A HN 0.565 nan 8.150 nan 0.000 0.443 146 Y N 0.459 120.219 120.300 -0.900 0.000 2.089 146 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 146 Y C 2.531 178.265 175.900 -0.277 0.000 1.139 146 Y CA 2.257 59.877 58.100 -0.801 0.000 1.123 146 Y CB -0.615 37.536 38.460 -0.514 0.000 0.980 146 Y HN 0.473 nan 8.280 nan 0.000 0.493 147 H N 0.170 119.135 119.070 -0.176 0.000 2.353 147 H HA -0.147 4.410 4.556 0.000 0.000 0.300 147 H C 2.307 177.543 175.328 -0.153 0.000 1.090 147 H CA 1.655 57.580 56.048 -0.205 0.000 1.327 147 H CB -0.460 29.297 29.762 -0.008 0.000 1.383 147 H HN 0.508 nan 8.280 nan 0.000 0.508 148 E N 1.169 121.383 120.200 0.024 0.000 2.077 148 E HA -0.183 4.167 4.350 0.000 0.000 0.193 148 E C 1.535 178.127 176.600 -0.013 0.000 0.989 148 E CA 1.335 57.738 56.400 0.004 0.000 0.800 148 E CB -0.070 29.631 29.700 0.001 0.000 0.746 148 E HN 0.327 nan 8.360 nan 0.000 0.452 149 D N -0.231 120.148 120.400 -0.035 0.000 2.264 149 D HA -0.077 4.563 4.640 0.000 0.000 0.208 149 D C 1.657 177.956 176.300 -0.001 0.000 0.966 149 D CA 0.716 54.738 54.000 0.037 0.000 0.864 149 D CB 0.054 40.959 40.800 0.176 0.000 0.933 149 D HN 0.070 nan 8.370 nan 0.000 0.499 150 R N -1.425 119.025 120.500 -0.084 0.000 2.317 150 R HA 0.269 4.609 4.340 0.000 0.000 0.208 150 R C 1.302 177.575 176.300 -0.046 0.000 0.914 150 R CA 0.558 56.601 56.100 -0.096 0.000 1.060 150 R CB 0.590 30.754 30.300 -0.226 0.000 1.015 150 R HN 0.149 nan 8.270 nan 0.000 0.498 151 G N 1.230 110.015 108.800 -0.024 0.000 2.143 151 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 151 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 151 G C 0.274 175.167 174.900 -0.012 0.000 0.981 151 G CA 0.210 45.304 45.100 -0.011 0.000 0.665 151 G HN 0.457 nan 8.290 nan 0.000 0.528 152 E N -0.168 120.023 120.200 -0.015 0.000 2.499 152 E HA 0.334 4.684 4.350 0.000 0.000 0.199 152 E C 2.191 178.783 176.600 -0.013 0.000 1.016 152 E CA 0.177 56.562 56.400 -0.027 0.000 0.933 152 E CB 0.155 29.819 29.700 -0.060 0.000 1.050 152 E HN 0.403 nan 8.360 nan 0.000 0.462 153 G N 1.226 110.035 108.800 0.015 0.000 2.462 153 G HA2 -0.265 3.696 3.960 0.000 0.000 0.220 153 G HA3 -0.265 3.696 3.960 0.000 0.000 0.220 153 G C 1.633 176.543 174.900 0.017 0.000 1.121 153 G CA 0.344 45.462 45.100 0.030 0.000 0.758 153 G HN 0.129 nan 8.290 nan 0.000 0.559 154 R N -0.414 120.090 120.500 0.006 0.000 2.210 154 R HA 0.043 4.383 4.340 0.000 0.000 0.203 154 R C 2.715 179.023 176.300 0.012 0.000 1.010 154 R CA 1.317 57.421 56.100 0.006 0.000 1.008 154 R CB 0.076 30.377 30.300 0.002 0.000 0.923 154 R HN 0.512 nan 8.270 nan 0.000 0.469 155 T N -1.532 113.022 114.554 0.001 0.000 3.010 155 T HA 0.139 4.489 4.350 0.000 0.000 0.252 155 T C 1.088 175.789 174.700 0.002 0.000 1.047 155 T CA -0.022 62.082 62.100 0.006 0.000 1.140 155 T CB 0.178 69.041 68.868 -0.008 0.000 0.885 155 T HN -0.130 nan 8.240 nan 0.000 0.464 156 R N 2.222 122.692 120.500 -0.050 0.000 2.612 156 R HA 0.371 4.711 4.340 0.000 0.000 0.273 156 R C 0.657 177.018 176.300 0.102 0.000 1.376 156 R CA 0.020 56.058 56.100 -0.102 0.000 1.171 156 R CB 0.258 30.326 30.300 -0.386 0.000 1.151 156 R HN 0.345 nan 8.270 nan 0.000 0.560 157 R N 0.497 121.058 120.500 0.103 0.000 2.446 157 R HA 0.181 4.521 4.340 0.000 0.000 0.254 157 R C -0.348 176.074 176.300 0.204 0.000 0.918 157 R CA 0.249 56.481 56.100 0.220 0.000 1.069 157 R CB 0.884 31.256 30.300 0.119 0.000 1.194 157 R HN 0.144 nan 8.270 nan 0.000 0.534 158 V N 0.937 120.849 119.914 -0.003 0.000 2.513 158 V HA 0.478 4.598 4.120 0.000 0.000 0.299 158 V C -0.748 175.209 176.094 -0.228 0.000 1.035 158 V CA -0.909 61.335 62.300 -0.092 0.000 0.889 158 V CB 2.043 33.770 31.823 -0.159 0.000 0.988 158 V HN -0.184 nan 8.190 nan 0.000 0.440 159 V N 5.985 125.782 119.914 -0.196 0.000 2.409 159 V HA 0.457 4.578 4.120 0.000 0.000 0.291 159 V C -0.233 175.786 176.094 -0.126 0.000 1.020 159 V CA -0.493 61.669 62.300 -0.230 0.000 0.848 159 V CB 1.690 33.356 31.823 -0.262 0.000 0.990 159 V HN 0.620 nan 8.190 nan 0.000 0.430 160 L N 6.243 127.400 121.223 -0.109 0.000 2.292 160 L HA 0.739 5.079 4.340 0.000 0.000 0.284 160 L C -0.238 176.611 176.870 -0.034 0.000 1.065 160 L CA -0.600 54.202 54.840 -0.065 0.000 0.806 160 L CB 1.554 43.576 42.059 -0.061 0.000 1.175 160 L HN 0.582 nan 8.230 nan 0.000 0.431 161 V N 1.348 121.252 119.914 -0.017 0.000 2.925 161 V HA 0.677 4.797 4.120 0.000 0.000 0.311 161 V C -2.617 173.484 176.094 0.011 0.000 1.104 161 V CA -2.134 60.169 62.300 0.006 0.000 0.954 161 V CB 1.891 33.720 31.823 0.010 0.000 1.022 161 V HN 0.517 nan 8.190 nan 0.000 0.427 162 P HA 0.219 nan 4.420 nan 0.000 0.274 162 P C -0.299 177.003 177.300 0.003 0.000 1.246 162 P CA 0.173 63.277 63.100 0.006 0.000 0.795 162 P CB 0.843 32.546 31.700 0.005 0.000 1.006 163 D N -1.019 119.373 120.400 -0.014 0.000 2.378 163 D HA -0.104 4.536 4.640 0.000 0.000 0.227 163 D C 1.199 177.474 176.300 -0.041 0.000 1.012 163 D CA 0.728 54.718 54.000 -0.016 0.000 0.905 163 D CB -0.651 40.139 40.800 -0.017 0.000 0.895 163 D HN 0.315 nan 8.370 nan 0.000 0.532 164 S N -1.364 114.303 115.700 -0.056 0.000 2.559 164 S HA 0.503 4.973 4.470 0.000 0.000 0.226 164 S C 1.093 175.679 174.600 -0.023 0.000 1.000 164 S CA -0.254 57.881 58.200 -0.109 0.000 0.948 164 S CB -0.057 63.049 63.200 -0.157 0.000 0.870 164 S HN 0.386 nan 8.310 nan 0.000 0.497 165 A N 2.723 125.582 122.820 0.065 0.000 2.475 165 A HA 0.219 4.539 4.320 0.000 0.000 0.239 165 A C 0.381 178.179 177.584 0.357 0.000 1.087 165 A CA -0.018 52.125 52.037 0.176 0.000 0.779 165 A CB -0.275 18.800 19.000 0.124 0.000 1.036 165 A HN 0.634 nan 8.150 nan 0.000 0.506 166 H N 0.737 120.006 119.070 0.332 0.000 2.683 166 H HA 0.204 4.760 4.556 0.000 0.000 0.339 166 H C 1.577 176.983 175.328 0.131 0.000 1.081 166 H CA 0.613 56.829 56.048 0.281 0.000 1.432 166 H CB 1.088 30.845 29.762 -0.010 0.000 1.462 166 H HN 0.680 nan 8.280 nan 0.000 0.557 167 G N 3.027 111.696 108.800 -0.218 0.000 2.517 167 G HA2 -0.338 3.622 3.960 0.000 0.000 0.222 167 G HA3 -0.338 3.622 3.960 0.000 0.000 0.222 167 G C 1.705 176.675 174.900 0.116 0.000 1.109 167 G CA 1.041 46.109 45.100 -0.052 0.000 0.746 167 G HN 0.612 nan 8.290 nan 0.000 0.576 168 S N 0.234 116.181 115.700 0.412 0.000 2.382 168 S HA -0.133 4.337 4.470 0.000 0.000 0.228 168 S C 2.207 176.881 174.600 0.124 0.000 1.027 168 S CA 1.641 59.997 58.200 0.260 0.000 0.991 168 S CB -0.443 62.874 63.200 0.196 0.000 0.823 168 S HN 0.684 nan 8.310 nan 0.000 0.469 169 N N 1.584 120.361 118.700 0.128 0.000 2.018 169 N HA -0.101 4.639 4.740 0.000 0.000 0.196 169 N C -1.032 174.475 175.510 -0.004 0.000 1.043 169 N CA 1.788 54.853 53.050 0.025 0.000 0.856 169 N CB -0.868 37.646 38.487 0.046 0.000 1.042 169 N HN 0.478 nan 8.380 nan 0.000 0.423 170 P HA -0.065 nan 4.420 nan 0.000 0.219 170 P C 0.908 178.222 177.300 0.024 0.000 1.150 170 P CA 1.335 64.446 63.100 0.018 0.000 0.814 170 P CB 0.057 31.774 31.700 0.028 0.000 0.787 171 A N 0.095 122.936 122.820 0.034 0.000 1.902 171 A HA -0.143 4.178 4.320 0.000 0.000 0.217 171 A C 2.368 179.967 177.584 0.026 0.000 1.181 171 A CA 2.417 54.474 52.037 0.033 0.000 0.623 171 A CB -1.894 17.132 19.000 0.043 0.000 0.818 171 A HN 0.185 nan 8.150 nan 0.000 0.443 172 T N 0.164 114.727 114.554 0.014 0.000 2.737 172 T HA 0.025 4.375 4.350 0.000 0.000 0.265 172 T C 2.283 176.992 174.700 0.015 0.000 1.038 172 T CA 1.559 63.659 62.100 -0.000 0.000 1.144 172 T CB -0.501 68.343 68.868 -0.040 0.000 0.866 172 T HN 0.600 nan 8.240 nan 0.000 0.434 173 A N 1.536 124.366 122.820 0.017 0.000 1.865 173 A HA -0.144 4.176 4.320 0.000 0.000 0.217 173 A C 2.626 180.291 177.584 0.135 0.000 1.191 173 A CA 2.214 54.312 52.037 0.101 0.000 0.623 173 A CB -1.102 17.926 19.000 0.047 0.000 0.826 173 A HN 0.440 nan 8.150 nan 0.000 0.444 174 S N -0.774 114.972 115.700 0.077 0.000 2.359 174 S HA -0.228 4.242 4.470 0.000 0.000 0.224 174 S C 2.043 176.657 174.600 0.024 0.000 1.035 174 S CA 1.691 59.924 58.200 0.055 0.000 1.018 174 S CB -0.427 62.795 63.200 0.037 0.000 0.876 174 S HN 0.599 nan 8.310 nan 0.000 0.448 175 M N 1.376 120.988 119.600 0.019 0.000 2.108 175 M HA -0.134 4.346 4.480 0.000 0.000 0.261 175 M C 1.856 178.144 176.300 -0.020 0.000 1.066 175 M CA 1.684 56.985 55.300 0.003 0.000 1.107 175 M CB -0.530 32.076 32.600 0.010 0.000 1.356 175 M HN 0.347 nan 8.290 nan 0.000 0.406 176 A N -0.356 122.453 122.820 -0.018 0.000 2.258 176 A HA 0.280 4.600 4.320 0.000 0.000 0.206 176 A C 1.437 178.889 177.584 -0.220 0.000 1.222 176 A CA 0.933 52.923 52.037 -0.077 0.000 0.822 176 A CB -1.248 17.749 19.000 -0.005 0.000 0.804 176 A HN 0.839 nan 8.150 nan 0.000 0.483 177 G N -2.627 106.085 108.800 -0.146 0.000 2.159 177 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 177 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 177 G C -0.054 174.729 174.900 -0.195 0.000 0.977 177 G CA 0.395 45.386 45.100 -0.181 0.000 0.652 177 G HN 0.416 nan 8.290 nan 0.000 0.531 178 Y N 0.464 120.758 120.300 -0.009 0.000 2.307 178 Y HA 0.553 5.103 4.550 0.000 0.000 0.324 178 Y C 0.833 176.725 175.900 -0.013 0.000 1.238 178 Y CA -0.730 57.363 58.100 -0.012 0.000 1.280 178 Y CB 0.947 39.397 38.460 -0.018 0.000 1.248 178 Y HN 0.211 nan 8.280 nan 0.000 0.508 179 Q N 2.508 122.427 119.800 0.198 0.000 2.294 179 Q HA 0.409 4.749 4.340 0.000 0.000 0.257 179 Q C -1.371 174.667 176.000 0.063 0.000 0.955 179 Q CA -0.502 55.358 55.803 0.094 0.000 0.936 179 Q CB 1.260 30.041 28.738 0.071 0.000 1.188 179 Q HN 0.631 nan 8.270 nan 0.000 0.420 180 V N 5.454 125.393 119.914 0.042 0.000 2.370 180 V HA 0.510 4.630 4.120 0.000 0.000 0.279 180 V C -0.928 175.168 176.094 0.004 0.000 1.029 180 V CA -0.493 61.815 62.300 0.013 0.000 0.870 180 V CB 1.412 33.245 31.823 0.017 0.000 0.984 180 V HN 0.795 nan 8.190 nan 0.000 0.451 181 R N 5.086 125.577 120.500 -0.014 0.000 2.445 181 R HA 0.495 4.835 4.340 0.000 0.000 0.308 181 R C -0.227 176.067 176.300 -0.010 0.000 0.961 181 R CA -0.310 55.784 56.100 -0.010 0.000 0.862 181 R CB 1.377 31.665 30.300 -0.021 0.000 1.144 181 R HN 0.847 nan 8.270 nan 0.000 0.447 182 E N 4.509 124.709 120.200 0.001 0.000 2.313 182 E HA 0.307 4.657 4.350 0.000 0.000 0.272 182 E C -0.254 176.347 176.600 0.002 0.000 1.038 182 E CA -0.569 55.832 56.400 0.003 0.000 0.863 182 E CB 1.289 30.994 29.700 0.008 0.000 1.060 182 E HN 0.563 nan 8.360 nan 0.000 0.402 183 I N -0.537 120.033 120.570 0.000 0.000 2.466 183 I HA 0.483 4.653 4.170 0.000 0.000 0.289 183 I C -2.552 173.565 176.117 0.000 0.000 1.026 183 I CA -2.793 58.507 61.300 0.001 0.000 1.078 183 I CB 1.841 39.839 38.000 -0.002 0.000 1.249 183 I HN 0.234 nan 8.210 nan 0.000 0.429 184 P HA 0.142 nan 4.420 nan 0.000 0.272 184 P C -0.449 176.850 177.300 -0.002 0.000 1.240 184 P CA -0.099 63.003 63.100 0.004 0.000 0.791 184 P CB 1.215 32.923 31.700 0.015 0.000 0.978 185 S N -0.223 115.471 115.700 -0.011 0.000 2.638 185 S HA 0.676 5.146 4.470 0.000 0.000 0.298 185 S C 0.612 175.221 174.600 0.014 0.000 1.111 185 S CA -0.633 57.554 58.200 -0.022 0.000 1.027 185 S CB 1.100 64.248 63.200 -0.087 0.000 1.064 185 S HN 0.627 nan 8.310 nan 0.000 0.525 186 G N 0.730 109.544 108.800 0.023 0.000 2.631 186 G HA2 0.400 4.360 3.960 0.000 0.000 0.271 186 G HA3 0.400 4.360 3.960 0.000 0.000 0.271 186 G C -1.352 173.611 174.900 0.104 0.000 1.302 186 G CA -1.360 43.773 45.100 0.054 0.000 1.002 186 G HN 0.624 nan 8.290 nan 0.000 0.519 187 P HA -0.042 nan 4.420 nan 0.000 0.230 187 P C 0.997 178.434 177.300 0.227 0.000 1.158 187 P CA 1.045 64.243 63.100 0.164 0.000 0.769 187 P CB 0.200 31.952 31.700 0.087 0.000 0.807 188 E N -0.558 119.746 120.200 0.173 0.000 2.299 188 E HA 0.126 4.476 4.350 0.000 0.000 0.193 188 E C 1.409 178.124 176.600 0.192 0.000 0.998 188 E CA 0.849 57.352 56.400 0.171 0.000 0.851 188 E CB -0.585 29.175 29.700 0.100 0.000 0.795 188 E HN 0.211 nan 8.360 nan 0.000 0.492 189 G N 1.174 110.024 108.800 0.082 0.000 2.184 189 G HA2 -0.232 3.728 3.960 0.000 0.000 0.206 189 G HA3 -0.232 3.728 3.960 0.000 0.000 0.206 189 G C -0.027 174.780 174.900 -0.155 0.000 0.995 189 G CA 0.115 45.066 45.100 -0.248 0.000 0.651 189 G HN 0.325 nan 8.290 nan 0.000 0.511 190 E N -0.341 119.834 120.200 -0.041 0.000 2.267 190 E HA 0.586 4.936 4.350 0.000 0.000 0.258 190 E C 0.586 177.175 176.600 -0.020 0.000 1.074 190 E CA -0.848 55.538 56.400 -0.023 0.000 0.915 190 E CB 1.754 31.466 29.700 0.019 0.000 1.186 190 E HN 0.106 nan 8.360 nan 0.000 0.439 191 V N 1.748 121.655 119.914 -0.012 0.000 2.720 191 V HA -0.102 4.018 4.120 0.000 0.000 0.307 191 V C 0.300 176.396 176.094 0.004 0.000 1.071 191 V CA 0.518 62.813 62.300 -0.007 0.000 1.199 191 V CB 0.265 32.086 31.823 -0.004 0.000 0.900 191 V HN 0.622 nan 8.190 nan 0.000 0.494 192 D N 4.021 124.424 120.400 0.005 0.000 2.393 192 D HA 0.180 4.820 4.640 0.000 0.000 0.232 192 D C 0.941 177.248 176.300 0.012 0.000 1.192 192 D CA -0.044 53.963 54.000 0.013 0.000 0.882 192 D CB 1.020 41.829 40.800 0.014 0.000 1.038 192 D HN 0.483 nan 8.370 nan 0.000 0.499 193 L N 3.022 124.253 121.223 0.014 0.000 2.079 193 L HA -0.182 4.158 4.340 0.000 0.000 0.210 193 L C 2.225 179.103 176.870 0.013 0.000 1.081 193 L CA 0.936 55.784 54.840 0.012 0.000 0.752 193 L CB -0.049 42.019 42.059 0.015 0.000 0.896 193 L HN 0.357 nan 8.230 nan 0.000 0.433 194 E N 0.078 120.287 120.200 0.015 0.000 2.028 194 E HA -0.172 4.178 4.350 0.000 0.000 0.191 194 E C 2.339 178.949 176.600 0.016 0.000 0.988 194 E CA 1.369 57.778 56.400 0.016 0.000 0.799 194 E CB -0.445 29.265 29.700 0.017 0.000 0.755 194 E HN 0.443 nan 8.360 nan 0.000 0.447 195 A N 1.630 124.460 122.820 0.016 0.000 1.892 195 A HA -0.199 4.121 4.320 0.000 0.000 0.218 195 A C 2.296 179.890 177.584 0.016 0.000 1.188 195 A CA 1.707 53.754 52.037 0.017 0.000 0.631 195 A CB -0.787 18.222 19.000 0.015 0.000 0.822 195 A HN 0.259 nan 8.150 nan 0.000 0.447 196 L N -0.087 121.143 121.223 0.012 0.000 2.012 196 L HA -0.195 4.145 4.340 0.000 0.000 0.210 196 L C 2.220 179.098 176.870 0.014 0.000 1.073 196 L CA 2.479 57.324 54.840 0.008 0.000 0.748 196 L CB -0.619 41.441 42.059 0.002 0.000 0.891 196 L HN 0.376 nan 8.230 nan 0.000 0.431 197 K N -0.320 120.089 120.400 0.016 0.000 2.074 197 K HA -0.210 4.110 4.320 0.000 0.000 0.209 197 K C 1.892 178.511 176.600 0.031 0.000 1.048 197 K CA 2.084 58.383 56.287 0.020 0.000 0.926 197 K CB -0.245 32.265 32.500 0.017 0.000 0.713 197 K HN 0.542 nan 8.250 nan 0.000 0.444 198 R N 0.180 120.700 120.500 0.033 0.000 2.313 198 R HA 0.041 4.381 4.340 0.000 0.000 0.199 198 R C 1.002 177.346 176.300 0.074 0.000 0.958 198 R CA 0.543 56.669 56.100 0.043 0.000 1.047 198 R CB 0.115 30.434 30.300 0.032 0.000 0.955 198 R HN 0.085 nan 8.270 nan 0.000 0.481 199 E N 1.140 121.379 120.200 0.065 0.000 2.364 199 E HA 0.168 4.519 4.350 0.000 0.000 0.196 199 E C 0.642 177.288 176.600 0.076 0.000 0.990 199 E CA 0.178 56.620 56.400 0.069 0.000 0.886 199 E CB 0.269 29.976 29.700 0.011 0.000 0.866 199 E HN 0.287 nan 8.360 nan 0.000 0.493 200 L N 0.370 121.637 121.223 0.073 0.000 2.417 200 L HA 0.486 4.826 4.340 0.000 0.000 0.268 200 L C 0.800 177.773 176.870 0.172 0.000 1.158 200 L CA -0.016 54.862 54.840 0.065 0.000 0.819 200 L CB 1.051 43.129 42.059 0.032 0.000 1.112 200 L HN 0.055 nan 8.230 nan 0.000 0.458 201 G N 1.540 110.446 108.800 0.178 0.000 2.320 201 G HA2 0.120 4.080 3.960 0.000 0.000 0.297 201 G HA3 0.120 4.080 3.960 0.000 0.000 0.297 201 G C -2.705 172.343 174.900 0.247 0.000 1.344 201 G CA -0.518 44.722 45.100 0.233 0.000 0.851 201 G HN 0.339 nan 8.290 nan 0.000 0.567 202 P HA -0.102 nan 4.420 nan 0.000 0.234 202 P C 0.860 178.223 177.300 0.105 0.000 1.162 202 P CA 1.516 64.662 63.100 0.078 0.000 0.759 202 P CB -0.482 31.235 31.700 0.029 0.000 0.813 203 H N -2.833 116.206 119.070 -0.051 0.000 2.592 203 H HA 0.321 4.877 4.556 0.000 0.000 0.265 203 H C 0.264 175.556 175.328 -0.060 0.000 0.955 203 H CA -0.564 55.455 56.048 -0.049 0.000 1.175 203 H CB -0.212 29.535 29.762 -0.026 0.000 1.433 203 H HN -0.192 nan 8.280 nan 0.000 0.537 204 V N 1.541 121.295 119.914 -0.267 0.000 2.465 204 V HA 0.338 4.458 4.120 0.000 0.000 0.279 204 V C 1.008 176.982 176.094 -0.200 0.000 1.045 204 V CA 0.244 62.364 62.300 -0.298 0.000 0.938 204 V CB 1.210 32.860 31.823 -0.289 0.000 0.986 204 V HN 0.615 nan 8.190 nan 0.000 0.467 205 A N 3.893 126.581 122.820 -0.220 0.000 1.943 205 A HA 0.752 5.072 4.320 0.000 0.000 0.213 205 A C 0.951 178.569 177.584 0.058 0.000 1.181 205 A CA 0.995 52.949 52.037 -0.138 0.000 0.653 205 A CB 0.112 18.934 19.000 -0.297 0.000 0.833 205 A HN 1.332 nan 8.150 nan 0.000 0.451 206 A N -1.988 120.768 122.820 -0.108 0.000 2.566 206 A HA 0.572 4.892 4.320 0.000 0.000 0.290 206 A C -1.998 175.548 177.584 -0.063 0.000 1.071 206 A CA -0.407 51.607 52.037 -0.038 0.000 0.658 206 A CB 0.335 19.319 19.000 -0.026 0.000 1.285 206 A HN 1.020 nan 8.150 nan 0.000 0.427 207 L N 0.761 121.987 121.223 0.006 0.000 2.349 207 L HA 0.804 5.144 4.340 0.000 0.000 0.278 207 L C -0.820 176.117 176.870 0.110 0.000 0.996 207 L CA -0.305 54.546 54.840 0.018 0.000 0.825 207 L CB 1.179 43.242 42.059 0.006 0.000 1.243 207 L HN 0.731 nan 8.230 nan 0.000 0.412 208 M N 6.495 126.149 119.600 0.091 0.000 2.180 208 M HA 0.575 5.055 4.480 0.000 0.000 0.350 208 M C -1.124 175.304 176.300 0.213 0.000 1.125 208 M CA -0.192 55.224 55.300 0.193 0.000 1.031 208 M CB 1.354 33.942 32.600 -0.020 0.000 1.623 208 M HN 0.490 nan 8.290 nan 0.000 0.451 209 L N 1.653 123.071 121.223 0.325 0.000 2.469 209 L HA 0.680 5.020 4.340 0.000 0.000 0.256 209 L C -0.264 176.633 176.870 0.046 0.000 1.006 209 L CA -0.883 54.089 54.840 0.220 0.000 0.832 209 L CB 2.845 45.087 42.059 0.304 0.000 1.421 209 L HN 0.670 nan 8.230 nan 0.000 0.410 210 T N -1.485 113.035 114.554 -0.056 0.000 2.888 210 T HA 0.633 4.983 4.350 0.000 0.000 0.284 210 T C -0.676 173.930 174.700 -0.158 0.000 1.017 210 T CA -0.763 61.172 62.100 -0.274 0.000 1.022 210 T CB 2.085 70.874 68.868 -0.131 0.000 1.013 210 T HN 0.449 nan 8.240 nan 0.000 0.465 211 N N 2.184 120.767 118.700 -0.194 0.000 2.572 211 N HA 0.422 5.162 4.740 0.000 0.000 0.287 211 N C -3.168 172.351 175.510 0.015 0.000 1.136 211 N CA -1.458 51.551 53.050 -0.068 0.000 0.900 211 N CB 1.819 40.295 38.487 -0.018 0.000 1.484 211 N HN 0.304 nan 8.380 nan 0.000 0.526 212 P HA 0.037 nan 4.420 nan 0.000 0.269 212 P C -0.308 177.020 177.300 0.046 0.000 1.211 212 P CA -0.034 63.111 63.100 0.075 0.000 0.781 212 P CB 0.530 32.373 31.700 0.240 0.000 0.877 213 N N -0.780 117.944 118.700 0.039 0.000 2.322 213 N HA 0.069 4.809 4.740 0.000 0.000 0.270 213 N C 0.826 176.382 175.510 0.077 0.000 1.286 213 N CA -0.120 52.948 53.050 0.030 0.000 0.948 213 N CB -1.209 37.274 38.487 -0.007 0.000 1.164 213 N HN 0.149 nan 8.380 nan 0.000 0.551 214 T N -0.658 113.931 114.554 0.059 0.000 3.025 214 T HA 0.040 4.390 4.350 0.000 0.000 0.270 214 T C 1.085 175.794 174.700 0.014 0.000 1.126 214 T CA 0.760 62.911 62.100 0.084 0.000 1.105 214 T CB -0.540 68.382 68.868 0.092 0.000 0.884 214 T HN 0.336 nan 8.240 nan 0.000 0.522 215 L N -0.317 120.897 121.223 -0.015 0.000 2.607 215 L HA 0.300 4.640 4.340 0.000 0.000 0.228 215 L C 1.820 178.719 176.870 0.050 0.000 1.123 215 L CA 0.230 55.062 54.840 -0.013 0.000 0.890 215 L CB -0.013 42.002 42.059 -0.074 0.000 1.103 215 L HN 0.379 nan 8.230 nan 0.000 0.468 216 G N 0.696 109.539 108.800 0.072 0.000 2.143 216 G HA2 -0.266 3.694 3.960 0.000 0.000 0.249 216 G HA3 -0.266 3.694 3.960 0.000 0.000 0.249 216 G C 0.055 175.053 174.900 0.164 0.000 0.981 216 G CA -0.176 44.988 45.100 0.107 0.000 0.665 216 G HN 0.227 nan 8.290 nan 0.000 0.528 217 L N 0.175 121.477 121.223 0.131 0.000 2.295 217 L HA 0.661 5.001 4.340 0.000 0.000 0.285 217 L C 0.604 177.573 176.870 0.165 0.000 1.035 217 L CA -1.279 53.648 54.840 0.144 0.000 0.806 217 L CB 1.162 43.278 42.059 0.096 0.000 1.214 217 L HN 0.113 nan 8.230 nan 0.000 0.426 218 F N 2.861 122.858 119.950 0.079 0.000 2.484 218 F HA 0.097 4.625 4.527 0.000 0.000 0.360 218 F C 0.887 176.735 175.800 0.080 0.000 1.101 218 F CA -0.206 57.845 58.000 0.085 0.000 1.251 218 F CB 0.654 39.696 39.000 0.069 0.000 1.132 218 F HN 0.419 nan 8.300 nan 0.000 0.570 219 E N 6.845 126.795 120.200 -0.417 0.000 1.858 219 E HA 0.043 4.393 4.350 0.000 0.000 0.267 219 E C 1.081 177.708 176.600 0.044 0.000 1.215 219 E CA 0.147 56.451 56.400 -0.161 0.000 0.952 219 E CB 0.273 29.858 29.700 -0.192 0.000 1.058 219 E HN 0.760 nan 8.360 nan 0.000 0.407 220 R N 1.259 121.929 120.500 0.282 0.000 2.159 220 R HA -0.095 4.245 4.340 0.000 0.000 0.237 220 R C 0.976 177.404 176.300 0.213 0.000 1.131 220 R CA 0.917 57.218 56.100 0.335 0.000 0.982 220 R CB 0.219 30.647 30.300 0.213 0.000 0.868 220 R HN 0.043 nan 8.270 nan 0.000 0.453 221 R N 0.479 121.054 120.500 0.125 0.000 2.515 221 R HA 0.072 4.412 4.340 0.000 0.000 0.294 221 R C 1.287 177.621 176.300 0.057 0.000 1.021 221 R CA -0.137 56.013 56.100 0.083 0.000 1.081 221 R CB -0.254 30.078 30.300 0.053 0.000 1.263 221 R HN 0.148 nan 8.270 nan 0.000 0.557 222 I N 0.788 121.399 120.570 0.069 0.000 2.335 222 I HA -0.251 3.919 4.170 0.000 0.000 0.251 222 I C 1.605 177.724 176.117 0.004 0.000 1.129 222 I CA 1.508 62.817 61.300 0.016 0.000 1.402 222 I CB 0.044 38.058 38.000 0.024 0.000 1.069 222 I HN 0.153 nan 8.210 nan 0.000 0.424 223 L N -0.290 120.963 121.223 0.050 0.000 2.109 223 L HA -0.147 4.193 4.340 0.000 0.000 0.207 223 L C 2.432 179.305 176.870 0.004 0.000 1.086 223 L CA 1.288 56.145 54.840 0.028 0.000 0.760 223 L CB -0.658 41.434 42.059 0.054 0.000 0.910 223 L HN 0.239 nan 8.230 nan 0.000 0.437 224 E N 1.089 121.296 120.200 0.012 0.000 2.072 224 E HA -0.172 4.179 4.350 0.000 0.000 0.191 224 E C 2.071 178.663 176.600 -0.014 0.000 0.985 224 E CA 1.282 57.685 56.400 0.005 0.000 0.801 224 E CB -0.180 29.529 29.700 0.015 0.000 0.750 224 E HN 0.397 nan 8.360 nan 0.000 0.452 225 I N 0.165 120.719 120.570 -0.027 0.000 2.286 225 I HA -0.255 3.915 4.170 0.000 0.000 0.248 225 I C 2.484 178.553 176.117 -0.081 0.000 1.115 225 I CA 1.280 62.550 61.300 -0.051 0.000 1.392 225 I CB -0.351 37.609 38.000 -0.066 0.000 1.065 225 I HN 0.146 nan 8.210 nan 0.000 0.418 226 S N 0.635 116.275 115.700 -0.099 0.000 2.355 226 S HA -0.184 4.287 4.470 0.000 0.000 0.222 226 S C 2.275 176.838 174.600 -0.061 0.000 1.031 226 S CA 1.118 59.247 58.200 -0.117 0.000 0.993 226 S CB -0.190 62.938 63.200 -0.121 0.000 0.859 226 S HN 0.291 nan 8.310 nan 0.000 0.453 227 R N 0.256 120.735 120.500 -0.036 0.000 2.096 227 R HA -0.073 4.267 4.340 0.000 0.000 0.240 227 R C 2.339 178.631 176.300 -0.014 0.000 1.139 227 R CA 1.860 57.950 56.100 -0.017 0.000 0.952 227 R CB -0.547 29.750 30.300 -0.006 0.000 0.854 227 R HN 0.461 nan 8.270 nan 0.000 0.436 228 L N -0.491 120.723 121.223 -0.015 0.000 2.046 228 L HA -0.248 4.092 4.340 0.000 0.000 0.208 228 L C 2.727 179.593 176.870 -0.008 0.000 1.077 228 L CA 1.073 55.908 54.840 -0.008 0.000 0.747 228 L CB -0.429 41.626 42.059 -0.007 0.000 0.896 228 L HN 0.354 nan 8.230 nan 0.000 0.432 229 C N -0.104 119.183 119.300 -0.022 0.000 2.422 229 C HA -0.137 4.323 4.460 0.000 0.000 0.279 229 C C 2.814 177.804 174.990 0.001 0.000 1.305 229 C CA 0.731 59.739 59.018 -0.016 0.000 1.757 229 C CB -0.684 27.030 27.740 -0.042 0.000 1.962 229 C HN 0.425 nan 8.230 nan 0.000 0.499 230 K N 0.985 121.380 120.400 -0.008 0.000 2.062 230 K HA -0.138 4.182 4.320 0.000 0.000 0.205 230 K C 2.048 178.655 176.600 0.011 0.000 1.051 230 K CA 1.542 57.829 56.287 -0.001 0.000 0.941 230 K CB -0.275 32.217 32.500 -0.012 0.000 0.719 230 K HN 0.714 nan 8.250 nan 0.000 0.440 231 E N 0.631 120.836 120.200 0.009 0.000 2.265 231 E HA -0.135 4.215 4.350 0.000 0.000 0.196 231 E C 1.411 178.023 176.600 0.021 0.000 0.996 231 E CA 1.148 57.556 56.400 0.013 0.000 0.832 231 E CB -0.025 29.681 29.700 0.011 0.000 0.756 231 E HN 0.212 nan 8.360 nan 0.000 0.491 232 A N 0.818 123.654 122.820 0.026 0.000 2.308 232 A HA 0.433 4.753 4.320 0.000 0.000 0.217 232 A C 1.718 179.332 177.584 0.049 0.000 1.216 232 A CA 0.350 52.409 52.037 0.035 0.000 0.864 232 A CB -0.194 18.827 19.000 0.035 0.000 0.902 232 A HN 0.470 nan 8.150 nan 0.000 0.499 233 G N -0.687 108.149 108.800 0.060 0.000 2.198 233 G HA2 -0.185 3.776 3.960 0.000 0.000 0.260 233 G HA3 -0.185 3.776 3.960 0.000 0.000 0.260 233 G C 0.059 175.061 174.900 0.171 0.000 1.025 233 G CA 0.343 45.509 45.100 0.110 0.000 0.769 233 G HN 0.782 nan 8.290 nan 0.000 0.507 234 V N 1.361 121.341 119.914 0.110 0.000 2.407 234 V HA 0.371 4.491 4.120 0.000 0.000 0.278 234 V C 0.500 176.659 176.094 0.110 0.000 1.037 234 V CA -0.915 61.455 62.300 0.117 0.000 0.900 234 V CB 1.727 33.573 31.823 0.038 0.000 0.983 234 V HN 0.380 nan 8.190 nan 0.000 0.459 235 Q N 3.835 123.728 119.800 0.155 0.000 2.313 235 Q HA 0.314 4.654 4.340 0.000 0.000 0.266 235 Q C -0.428 175.626 176.000 0.090 0.000 0.989 235 Q CA 0.040 55.906 55.803 0.106 0.000 0.890 235 Q CB 1.415 30.206 28.738 0.089 0.000 1.200 235 Q HN 0.601 nan 8.270 nan 0.000 0.396 236 L N 4.551 125.815 121.223 0.067 0.000 2.255 236 L HA 0.243 4.583 4.340 0.000 0.000 0.289 236 L C -1.011 176.018 176.870 0.265 0.000 1.046 236 L CA -0.742 54.126 54.840 0.046 0.000 0.816 236 L CB 0.296 42.226 42.059 -0.216 0.000 1.197 236 L HN 0.580 nan 8.230 nan 0.000 0.427 237 Y N 5.227 125.658 120.300 0.219 0.000 2.313 237 Y HA 0.205 4.755 4.550 0.000 0.000 0.332 237 Y C -1.142 175.039 175.900 0.469 0.000 1.071 237 Y CA -0.467 57.807 58.100 0.289 0.000 1.169 237 Y CB 0.872 39.413 38.460 0.135 0.000 1.192 237 Y HN 0.464 nan 8.280 nan 0.000 0.487 238 Y N 6.668 126.799 120.300 -0.283 0.000 2.385 238 Y HA 0.259 4.809 4.550 0.000 0.000 0.341 238 Y C -0.502 175.097 175.900 -0.501 0.000 0.965 238 Y CA -0.924 56.907 58.100 -0.449 0.000 1.180 238 Y CB 0.430 38.399 38.460 -0.818 0.000 1.139 238 Y HN 0.672 nan 8.280 nan 0.000 0.502 239 D N 4.170 124.291 120.400 -0.466 0.000 2.339 239 D HA 0.142 4.782 4.640 0.000 0.000 0.241 239 D C 0.885 176.792 176.300 -0.655 0.000 1.183 239 D CA 0.071 53.965 54.000 -0.177 0.000 0.859 239 D CB 1.330 42.158 40.800 0.046 0.000 1.067 239 D HN 0.927 nan 8.370 nan 0.000 0.484 240 G N 2.880 111.432 108.800 -0.412 0.000 3.124 240 G HA2 0.095 4.055 3.960 0.000 0.000 0.212 240 G HA3 0.095 4.055 3.960 0.000 0.000 0.212 240 G C 1.338 176.094 174.900 -0.239 0.000 1.181 240 G CA 0.414 45.335 45.100 -0.299 0.000 0.803 240 G HN 0.588 nan 8.290 nan 0.000 0.529 241 A N 1.293 123.966 122.820 -0.244 0.000 2.032 241 A HA -0.116 4.204 4.320 0.000 0.000 0.221 241 A C 1.869 179.362 177.584 -0.151 0.000 1.165 241 A CA 1.322 53.256 52.037 -0.171 0.000 0.645 241 A CB -0.093 18.840 19.000 -0.112 0.000 0.807 241 A HN 0.346 nan 8.150 nan 0.000 0.453 242 N N -0.460 118.112 118.700 -0.214 0.000 2.273 242 N HA 0.167 4.907 4.740 0.000 0.000 0.231 242 N C 1.003 176.304 175.510 -0.349 0.000 1.134 242 N CA -0.171 52.640 53.050 -0.398 0.000 0.856 242 N CB 0.342 38.608 38.487 -0.368 0.000 1.068 242 N HN 0.448 nan 8.380 nan 0.000 0.510 243 L N 0.468 121.597 121.223 -0.157 0.000 2.127 243 L HA -0.188 4.152 4.340 0.000 0.000 0.211 243 L C 1.788 178.592 176.870 -0.109 0.000 1.089 243 L CA 1.312 56.128 54.840 -0.040 0.000 0.757 243 L CB -0.109 41.963 42.059 0.022 0.000 0.899 243 L HN 0.119 nan 8.230 nan 0.000 0.434 244 N N 0.203 118.790 118.700 -0.188 0.000 2.258 244 N HA -0.193 4.547 4.740 0.000 0.000 0.187 244 N C 1.633 177.102 175.510 -0.069 0.000 1.012 244 N CA 1.502 54.466 53.050 -0.144 0.000 0.870 244 N CB -0.043 38.371 38.487 -0.121 0.000 0.977 244 N HN 0.421 nan 8.380 nan 0.000 0.434 245 A N 0.029 122.762 122.820 -0.144 0.000 2.066 245 A HA 0.057 4.377 4.320 0.000 0.000 0.218 245 A C 1.690 179.301 177.584 0.046 0.000 1.157 245 A CA 1.080 53.101 52.037 -0.026 0.000 0.670 245 A CB -0.522 18.444 19.000 -0.056 0.000 0.804 245 A HN 0.556 nan 8.150 nan 0.000 0.453 246 I N -5.438 115.180 120.570 0.080 0.000 4.102 246 I HA 0.364 4.534 4.170 0.000 0.000 0.325 246 I C -0.023 176.228 176.117 0.223 0.000 1.471 246 I CA -0.533 60.877 61.300 0.184 0.000 1.133 246 I CB -0.020 38.107 38.000 0.210 0.000 1.184 246 I HN -0.063 nan 8.210 nan 0.000 0.451 247 M N 2.652 122.343 119.600 0.152 0.000 2.290 247 M HA 0.087 4.567 4.480 0.000 0.000 0.356 247 M C 1.565 177.915 176.300 0.084 0.000 1.448 247 M CA 1.920 57.274 55.300 0.089 0.000 0.993 247 M CB 0.127 32.742 32.600 0.024 0.000 1.934 247 M HN 0.656 nan 8.290 nan 0.000 0.461 248 G N 2.704 111.494 108.800 -0.017 0.000 2.353 248 G HA2 -0.287 3.673 3.960 0.000 0.000 0.258 248 G HA3 -0.287 3.673 3.960 0.000 0.000 0.258 248 G C 0.396 175.146 174.900 -0.250 0.000 1.013 248 G CA 0.737 45.737 45.100 -0.168 0.000 0.622 248 G HN 0.877 nan 8.290 nan 0.000 0.535 249 W N 1.023 122.306 121.300 -0.030 0.000 2.658 249 W HA 0.644 5.304 4.660 0.000 0.000 0.263 249 W C 1.290 177.793 176.519 -0.027 0.000 1.274 249 W CA 1.084 58.409 57.345 -0.033 0.000 1.343 249 W CB 0.388 29.825 29.460 -0.039 0.000 1.106 249 W HN 0.914 nan 8.180 nan 0.000 0.615 250 A N 0.063 122.988 122.820 0.175 0.000 2.555 250 A HA 0.660 4.980 4.320 0.000 0.000 0.297 250 A C -0.947 176.674 177.584 0.061 0.000 1.060 250 A CA -0.960 51.151 52.037 0.123 0.000 0.710 250 A CB 0.879 19.989 19.000 0.184 0.000 1.282 250 A HN 0.026 nan 8.150 nan 0.000 0.399 251 R N 3.153 123.668 120.500 0.024 0.000 2.265 251 R HA 0.413 4.753 4.340 0.000 0.000 0.319 251 R C -1.745 174.519 176.300 -0.060 0.000 1.006 251 R CA -1.905 54.172 56.100 -0.037 0.000 0.880 251 R CB 1.512 31.791 30.300 -0.034 0.000 1.077 251 R HN 0.527 nan 8.270 nan 0.000 0.454 252 P HA -0.170 nan 4.420 nan 0.000 0.219 252 P C 1.089 178.389 177.300 -0.000 0.000 1.146 252 P CA 1.292 64.199 63.100 -0.322 0.000 0.808 252 P CB 0.258 31.283 31.700 -1.125 0.000 0.779 253 G N 0.485 109.259 108.800 -0.043 0.000 2.422 253 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 253 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 253 G C 1.146 176.075 174.900 0.050 0.000 1.140 253 G CA 0.579 45.690 45.100 0.019 0.000 0.775 253 G HN 0.186 nan 8.290 nan 0.000 0.545 254 D N 0.138 120.564 120.400 0.045 0.000 2.347 254 D HA 0.054 4.694 4.640 0.000 0.000 0.215 254 D C 2.335 178.687 176.300 0.087 0.000 0.976 254 D CA 0.358 54.390 54.000 0.055 0.000 0.884 254 D CB 0.048 40.876 40.800 0.047 0.000 0.915 254 D HN 0.345 nan 8.370 nan 0.000 0.526 255 M N -1.105 118.579 119.600 0.139 0.000 2.541 255 M HA 0.147 4.627 4.480 0.000 0.000 0.252 255 M C 1.242 177.566 176.300 0.040 0.000 1.125 255 M CA 0.684 56.087 55.300 0.172 0.000 1.091 255 M CB 0.824 33.643 32.600 0.365 0.000 1.420 255 M HN 0.129 nan 8.290 nan 0.000 0.486 256 G N 0.263 109.087 108.800 0.039 0.000 2.192 256 G HA2 -0.191 3.769 3.960 0.000 0.000 0.193 256 G HA3 -0.191 3.769 3.960 0.000 0.000 0.193 256 G C -0.094 174.743 174.900 -0.104 0.000 0.999 256 G CA -0.741 44.319 45.100 -0.067 0.000 0.659 256 G HN 0.299 nan 8.290 nan 0.000 0.503 257 F N 2.122 122.064 119.950 -0.013 0.000 2.529 257 F HA 0.342 4.869 4.527 0.000 0.000 0.365 257 F C 1.428 177.216 175.800 -0.019 0.000 1.102 257 F CA 0.285 58.281 58.000 -0.006 0.000 1.271 257 F CB 0.680 39.658 39.000 -0.037 0.000 1.120 257 F HN -0.033 nan 8.300 nan 0.000 0.579 258 D N 1.158 121.650 120.400 0.153 0.000 2.271 258 D HA 0.017 4.657 4.640 0.000 0.000 0.206 258 D C 0.058 176.349 176.300 -0.015 0.000 0.967 258 D CA 0.919 54.960 54.000 0.068 0.000 0.867 258 D CB 0.866 41.725 40.800 0.097 0.000 0.960 258 D HN 0.235 nan 8.370 nan 0.000 0.509 259 V N 0.745 120.676 119.914 0.029 0.000 2.808 259 V HA 0.407 4.527 4.120 0.000 0.000 0.308 259 V C -1.549 174.473 176.094 -0.120 0.000 1.099 259 V CA -0.619 61.651 62.300 -0.049 0.000 0.920 259 V CB 2.531 34.344 31.823 -0.017 0.000 1.014 259 V HN -0.248 nan 8.190 nan 0.000 0.425 260 V N 6.357 126.200 119.914 -0.118 0.000 2.444 260 V HA 0.469 4.589 4.120 0.000 0.000 0.294 260 V C -0.390 175.685 176.094 -0.032 0.000 1.022 260 V CA -0.526 61.715 62.300 -0.098 0.000 0.850 260 V CB 1.500 33.258 31.823 -0.108 0.000 0.992 260 V HN 0.987 nan 8.190 nan 0.000 0.426 261 H N 6.107 125.072 119.070 -0.175 0.000 2.597 261 H HA 0.590 5.147 4.556 0.000 0.000 0.303 261 H C -1.179 174.142 175.328 -0.012 0.000 1.057 261 H CA -0.623 55.379 56.048 -0.076 0.000 1.261 261 H CB 0.955 30.701 29.762 -0.027 0.000 1.397 261 H HN 0.503 nan 8.280 nan 0.000 0.461 262 L N 4.046 125.177 121.223 -0.153 0.000 2.352 262 L HA 0.307 4.647 4.340 0.000 0.000 0.269 262 L C -0.345 176.361 176.870 -0.274 0.000 1.034 262 L CA -0.982 53.763 54.840 -0.158 0.000 0.806 262 L CB 1.499 43.552 42.059 -0.011 0.000 1.244 262 L HN 0.728 nan 8.230 nan 0.000 0.447 263 N N 1.303 119.890 118.700 -0.189 0.000 2.617 263 N HA 0.256 4.996 4.740 0.000 0.000 0.263 263 N C 0.281 175.688 175.510 -0.171 0.000 1.074 263 N CA -0.502 52.359 53.050 -0.314 0.000 0.841 263 N CB 1.494 39.638 38.487 -0.572 0.000 1.221 263 N HN 0.386 nan 8.380 nan 0.000 0.529 264 L N 1.521 122.760 121.223 0.026 0.000 2.187 264 L HA -0.172 4.168 4.340 0.000 0.000 0.213 264 L C 2.134 179.029 176.870 0.042 0.000 1.100 264 L CA 1.541 56.477 54.840 0.160 0.000 0.765 264 L CB -0.716 41.387 42.059 0.073 0.000 0.904 264 L HN 0.723 nan 8.230 nan 0.000 0.437 265 H N -2.568 116.442 119.070 -0.099 0.000 2.533 265 H HA 0.157 4.713 4.556 0.000 0.000 0.271 265 H C 1.307 176.402 175.328 -0.389 0.000 1.000 265 H CA 0.259 56.136 56.048 -0.286 0.000 1.149 265 H CB 0.124 29.697 29.762 -0.315 0.000 1.375 265 H HN 0.356 nan 8.280 nan 0.000 0.582 266 K N 0.226 120.369 120.400 -0.427 0.000 2.378 266 K HA 0.124 4.444 4.320 0.000 0.000 0.222 266 K C 1.805 178.274 176.600 -0.219 0.000 1.178 266 K CA 0.723 56.857 56.287 -0.255 0.000 0.827 266 K CB 0.437 32.775 32.500 -0.269 0.000 1.412 266 K HN -0.012 nan 8.250 nan 0.000 0.443 267 T N 1.053 115.440 114.554 -0.279 0.000 2.896 267 T HA 0.017 4.367 4.350 0.000 0.000 0.263 267 T C 0.825 175.093 174.700 -0.721 0.000 1.050 267 T CA 1.045 62.839 62.100 -0.509 0.000 1.140 267 T CB -0.066 68.368 68.868 -0.722 0.000 0.877 267 T HN 0.025 nan 8.240 nan 0.000 0.457 268 F N 2.050 121.920 119.950 -0.135 0.000 2.819 268 F HA 0.279 4.806 4.527 0.000 0.000 0.294 268 F C 1.467 176.992 175.800 -0.458 0.000 1.166 268 F CA -0.221 57.674 58.000 -0.175 0.000 1.374 268 F CB -0.871 38.143 39.000 0.023 0.000 0.956 268 F HN 0.219 nan 8.300 nan 0.000 0.509 269 T N -3.678 110.618 114.554 -0.430 0.000 7.578 269 T HA -0.253 4.097 4.350 0.000 0.000 0.299 269 T C 0.231 174.813 174.700 -0.198 0.000 2.097 269 T CA 0.499 62.368 62.100 -0.385 0.000 3.248 269 T CB -2.755 65.760 68.868 -0.589 0.000 2.014 269 T HN 0.017 nan 8.240 nan 0.000 1.198 270 V N 4.649 124.489 119.914 -0.123 0.000 2.557 270 V HA 0.288 4.408 4.120 0.000 0.000 0.301 270 V C -1.122 174.870 176.094 -0.170 0.000 1.026 270 V CA -0.747 61.499 62.300 -0.090 0.000 1.137 270 V CB 0.124 31.923 31.823 -0.040 0.000 0.917 270 V HN 0.484 nan 8.190 nan 0.000 0.484 271 P HA -0.014 nan 4.420 nan 0.000 0.265 271 P C 0.070 177.277 177.300 -0.154 0.000 1.187 271 P CA 0.248 63.277 63.100 -0.118 0.000 0.766 271 P CB 0.513 32.171 31.700 -0.070 0.000 0.820 272 H N 1.836 120.859 119.070 -0.078 0.000 2.495 272 H HA 0.073 4.629 4.556 0.000 0.000 0.287 272 H C 1.828 177.106 175.328 -0.084 0.000 1.033 272 H CA 1.528 57.529 56.048 -0.077 0.000 1.307 272 H CB -0.565 29.113 29.762 -0.139 0.000 1.401 272 H HN 0.750 nan 8.280 nan 0.000 0.555 273 G N 0.089 108.898 108.800 0.014 0.000 2.244 273 G HA2 -0.289 3.671 3.960 0.000 0.000 0.274 273 G HA3 -0.289 3.671 3.960 0.000 0.000 0.274 273 G C 1.276 176.174 174.900 -0.003 0.000 1.002 273 G CA 0.701 45.795 45.100 -0.009 0.000 0.740 273 G HN 1.038 nan 8.290 nan 0.000 0.516 274 G N -2.385 106.414 108.800 -0.001 0.000 2.136 274 G HA2 0.258 4.218 3.960 0.000 0.000 0.242 274 G HA3 0.258 4.218 3.960 0.000 0.000 0.242 274 G C 1.580 176.483 174.900 0.004 0.000 0.989 274 G CA 0.803 45.901 45.100 -0.002 0.000 0.682 274 G HN 2.545 nan 8.290 nan 0.000 0.522 275 G N -2.380 106.423 108.800 0.006 0.000 3.675 275 G HA2 0.556 4.516 3.960 0.000 0.000 0.206 275 G HA3 0.556 4.516 3.960 0.000 0.000 0.206 275 G C 1.099 175.981 174.900 -0.031 0.000 1.086 275 G CA 1.255 46.356 45.100 0.001 0.000 0.894 275 G HN 2.381 nan 8.290 nan 0.000 0.412 276 G N -0.161 108.607 108.800 -0.052 0.000 2.428 276 G HA2 0.706 4.666 3.960 0.000 0.000 0.304 276 G HA3 0.706 4.666 3.960 0.000 0.000 0.304 276 G C -3.005 171.843 174.900 -0.087 0.000 1.303 276 G CA 0.323 45.357 45.100 -0.109 0.000 0.825 276 G HN 0.480 nan 8.290 nan 0.000 0.484 277 P HA 0.651 nan 4.420 nan 0.000 0.289 277 P C 0.185 177.347 177.300 -0.231 0.000 1.299 277 P CA 0.331 63.346 63.100 -0.142 0.000 0.766 277 P CB 1.720 33.361 31.700 -0.098 0.000 1.226 278 G N -1.561 107.068 108.800 -0.285 0.000 2.753 278 G HA2 0.510 4.470 3.960 0.000 0.000 0.303 278 G HA3 0.510 4.470 3.960 0.000 0.000 0.303 278 G C -1.645 173.160 174.900 -0.158 0.000 1.242 278 G CA -0.345 44.507 45.100 -0.414 0.000 0.810 278 G HN 0.656 nan 8.290 nan 0.000 0.515 279 S N -1.623 114.094 115.700 0.029 0.000 2.562 279 S HA 0.600 5.070 4.470 0.000 0.000 0.274 279 S C -0.420 174.313 174.600 0.221 0.000 1.160 279 S CA 0.297 58.566 58.200 0.116 0.000 0.933 279 S CB 1.258 64.494 63.200 0.060 0.000 1.100 279 S HN 1.745 nan 8.310 nan 0.000 0.468 280 G N 4.562 113.489 108.800 0.211 0.000 4.782 280 G HA2 0.519 4.479 3.960 0.000 0.000 0.327 280 G HA3 0.519 4.479 3.960 0.000 0.000 0.327 280 G C -3.117 171.909 174.900 0.210 0.000 1.466 280 G CA -1.458 43.789 45.100 0.246 0.000 1.017 280 G HN 0.498 nan 8.290 nan 0.000 0.543 281 P HA 0.177 nan 4.420 nan 0.000 0.267 281 P C -0.168 177.181 177.300 0.082 0.000 1.200 281 P CA -0.051 63.075 63.100 0.043 0.000 0.772 281 P CB 1.536 33.208 31.700 -0.047 0.000 0.855 282 V N 3.024 122.966 119.914 0.047 0.000 2.376 282 V HA 0.564 4.684 4.120 0.000 0.000 0.287 282 V C 0.656 176.740 176.094 -0.018 0.000 1.015 282 V CA -0.446 61.880 62.300 0.043 0.000 0.834 282 V CB 1.446 33.294 31.823 0.041 0.000 1.001 282 V HN 0.697 nan 8.190 nan 0.000 0.428 283 G N 2.783 111.559 108.800 -0.040 0.000 2.367 283 G HA2 0.641 4.601 3.960 0.000 0.000 0.314 283 G HA3 0.641 4.601 3.960 0.000 0.000 0.314 283 G C -1.188 173.666 174.900 -0.076 0.000 1.130 283 G CA -0.491 44.567 45.100 -0.071 0.000 0.864 283 G HN 0.624 nan 8.290 nan 0.000 0.486 284 V N 1.590 121.449 119.914 -0.090 0.000 3.078 284 V HA 0.572 4.692 4.120 0.000 0.000 0.311 284 V C -0.640 175.363 176.094 -0.151 0.000 1.138 284 V CA -1.145 61.084 62.300 -0.117 0.000 1.007 284 V CB 2.401 34.157 31.823 -0.112 0.000 1.045 284 V HN 0.697 nan 8.190 nan 0.000 0.432 285 K N 1.949 122.215 120.400 -0.223 0.000 2.180 285 K HA 0.404 4.724 4.320 0.000 0.000 0.251 285 K C 1.283 177.715 176.600 -0.279 0.000 1.014 285 K CA 0.441 56.590 56.287 -0.230 0.000 0.913 285 K CB 1.127 33.483 32.500 -0.240 0.000 1.008 285 K HN 0.856 nan 8.250 nan 0.000 0.490 286 A N 1.625 124.363 122.820 -0.136 0.000 1.927 286 A HA -0.255 4.065 4.320 0.000 0.000 0.220 286 A C 1.827 179.367 177.584 -0.073 0.000 1.185 286 A CA 2.400 54.392 52.037 -0.075 0.000 0.639 286 A CB -1.169 17.834 19.000 0.005 0.000 0.820 286 A HN 0.912 nan 8.150 nan 0.000 0.451 287 H N -1.631 117.422 119.070 -0.028 0.000 2.521 287 H HA 0.199 4.755 4.556 0.000 0.000 0.286 287 H C 1.243 176.575 175.328 0.006 0.000 1.034 287 H CA 1.385 57.431 56.048 -0.003 0.000 1.278 287 H CB -0.345 29.408 29.762 -0.015 0.000 1.386 287 H HN 0.420 nan 8.280 nan 0.000 0.567 288 L N -0.292 120.727 121.223 -0.340 0.000 2.731 288 L HA 0.432 4.772 4.340 0.000 0.000 0.240 288 L C 2.447 179.308 176.870 -0.015 0.000 1.120 288 L CA 0.314 55.123 54.840 -0.051 0.000 0.913 288 L CB 0.037 41.949 42.059 -0.244 0.000 1.213 288 L HN 0.421 nan 8.230 nan 0.000 0.515 289 A N 2.032 124.774 122.820 -0.129 0.000 1.903 289 A HA -0.148 4.172 4.320 0.000 0.000 0.219 289 A C -0.026 177.463 177.584 -0.159 0.000 1.191 289 A CA 1.945 53.911 52.037 -0.118 0.000 0.638 289 A CB -1.789 17.149 19.000 -0.104 0.000 0.823 289 A HN 0.289 nan 8.150 nan 0.000 0.451 290 P HA -0.151 nan 4.420 nan 0.000 0.223 290 P C 0.427 177.487 177.300 -0.400 0.000 1.144 290 P CA 1.097 63.964 63.100 -0.388 0.000 0.783 290 P CB -0.257 31.138 31.700 -0.508 0.000 0.771 291 Y N -0.695 119.621 120.300 0.026 0.000 2.500 291 Y HA 0.193 4.743 4.550 0.000 0.000 0.270 291 Y C 1.695 177.604 175.900 0.014 0.000 1.134 291 Y CA -0.647 57.473 58.100 0.033 0.000 1.293 291 Y CB -1.041 37.449 38.460 0.050 0.000 1.063 291 Y HN -0.196 nan 8.280 nan 0.000 0.534 292 L N 4.083 125.357 121.223 0.084 0.000 2.573 292 L HA -0.056 4.284 4.340 0.000 0.000 0.290 292 L C -1.788 175.103 176.870 0.036 0.000 1.247 292 L CA -1.298 53.566 54.840 0.041 0.000 0.876 292 L CB 0.050 42.104 42.059 -0.009 0.000 1.123 292 L HN -0.024 nan 8.230 nan 0.000 0.505 293 P HA 0.004 nan 4.420 nan 0.000 0.270 293 P C -0.677 176.626 177.300 0.006 0.000 1.223 293 P CA -0.132 62.983 63.100 0.026 0.000 0.785 293 P CB 1.294 33.001 31.700 0.011 0.000 0.923 294 V N 2.555 122.481 119.914 0.021 0.000 2.732 294 V HA 0.523 4.643 4.120 0.000 0.000 0.310 294 V C -2.159 173.901 176.094 -0.056 0.000 1.053 294 V CA -2.580 59.694 62.300 -0.044 0.000 0.957 294 V CB 1.789 33.639 31.823 0.046 0.000 1.018 294 V HN 0.596 nan 8.190 nan 0.000 0.452 295 P HA 0.444 nan 4.420 nan 0.000 0.285 295 P C -1.426 175.703 177.300 -0.286 0.000 1.285 295 P CA -0.634 62.105 63.100 -0.602 0.000 0.854 295 P CB 1.831 32.661 31.700 -1.451 0.000 1.180 296 L N 0.079 121.141 121.223 -0.268 0.000 2.330 296 L HA 0.499 4.839 4.340 0.000 0.000 0.271 296 L C -0.085 176.675 176.870 -0.184 0.000 1.013 296 L CA -1.417 53.326 54.840 -0.162 0.000 0.816 296 L CB 2.053 44.044 42.059 -0.114 0.000 1.287 296 L HN 0.064 nan 8.230 nan 0.000 0.435 297 V N 1.592 121.440 119.914 -0.110 0.000 2.383 297 V HA 0.357 4.477 4.120 0.000 0.000 0.275 297 V C -0.121 175.984 176.094 0.019 0.000 1.036 297 V CA -0.574 61.683 62.300 -0.072 0.000 0.889 297 V CB 1.084 32.928 31.823 0.035 0.000 0.985 297 V HN 0.628 nan 8.190 nan 0.000 0.459 298 E N 3.427 123.473 120.200 -0.258 0.000 2.359 298 E HA 0.532 4.882 4.350 0.000 0.000 0.266 298 E C -0.785 175.590 176.600 -0.375 0.000 0.920 298 E CA -1.016 55.220 56.400 -0.273 0.000 0.788 298 E CB 2.804 32.179 29.700 -0.542 0.000 1.279 298 E HN 0.514 nan 8.360 nan 0.000 0.438 299 R N 0.566 120.875 120.500 -0.318 0.000 2.288 299 R HA 0.567 4.907 4.340 0.000 0.000 0.326 299 R C -0.169 175.970 176.300 -0.269 0.000 0.959 299 R CA -0.291 55.457 56.100 -0.588 0.000 0.834 299 R CB 0.769 30.415 30.300 -1.091 0.000 1.157 299 R HN 0.601 nan 8.270 nan 0.000 0.470 300 G N 1.501 110.212 108.800 -0.148 0.000 2.705 300 G HA2 0.141 4.101 3.960 0.000 0.000 0.299 300 G HA3 0.141 4.101 3.960 0.000 0.000 0.299 300 G C 0.001 174.785 174.900 -0.193 0.000 1.315 300 G CA -0.452 44.617 45.100 -0.053 0.000 1.045 300 G HN 0.695 nan 8.290 nan 0.000 0.517 301 E N -0.347 119.769 120.200 -0.139 0.000 2.208 301 E HA -0.089 4.262 4.350 0.000 0.000 0.193 301 E C 1.449 177.960 176.600 -0.148 0.000 0.988 301 E CA 1.152 57.466 56.400 -0.143 0.000 0.828 301 E CB 0.218 29.860 29.700 -0.098 0.000 0.763 301 E HN 0.597 nan 8.360 nan 0.000 0.478 302 E N 0.213 120.331 120.200 -0.137 0.000 2.437 302 E HA 0.243 4.593 4.350 0.000 0.000 0.189 302 E C 0.682 177.206 176.600 -0.127 0.000 1.054 302 E CA 0.333 56.664 56.400 -0.116 0.000 0.874 302 E CB 0.335 29.973 29.700 -0.103 0.000 1.011 302 E HN 0.173 nan 8.360 nan 0.000 0.474 303 G N -0.318 108.346 108.800 -0.226 0.000 2.409 303 G HA2 -0.063 3.897 3.960 0.000 0.000 0.421 303 G HA3 -0.063 3.897 3.960 0.000 0.000 0.421 303 G C -1.082 173.578 174.900 -0.401 0.000 1.259 303 G CA -0.799 44.107 45.100 -0.322 0.000 1.011 303 G HN 0.077 nan 8.290 nan 0.000 0.497 304 F N 1.255 121.183 119.950 -0.037 0.000 2.394 304 F HA 0.739 5.266 4.527 0.000 0.000 0.340 304 F C 0.636 176.470 175.800 0.056 0.000 1.105 304 F CA 0.005 57.959 58.000 -0.077 0.000 1.124 304 F CB 1.442 40.363 39.000 -0.131 0.000 1.145 304 F HN 0.709 nan 8.300 nan 0.000 0.505 305 Y N 0.631 120.979 120.300 0.080 0.000 2.588 305 Y HA 0.686 5.236 4.550 0.000 0.000 0.343 305 Y C -1.838 174.074 175.900 0.020 0.000 1.065 305 Y CA -1.996 56.128 58.100 0.040 0.000 1.038 305 Y CB 0.749 39.220 38.460 0.019 0.000 1.297 305 Y HN 0.237 nan 8.280 nan 0.000 0.467 306 L N 3.203 124.478 121.223 0.086 0.000 2.278 306 L HA 0.264 4.604 4.340 0.000 0.000 0.287 306 L C -0.578 176.341 176.870 0.082 0.000 1.072 306 L CA 0.133 54.933 54.840 -0.067 0.000 0.819 306 L CB 0.426 42.443 42.059 -0.069 0.000 1.176 306 L HN 0.792 nan 8.230 nan 0.000 0.435 307 D N 2.547 122.874 120.400 -0.121 0.000 2.329 307 D HA 0.265 4.905 4.640 0.000 0.000 0.232 307 D C 0.299 176.523 176.300 -0.126 0.000 1.088 307 D CA -0.186 53.847 54.000 0.055 0.000 0.835 307 D CB 0.744 41.577 40.800 0.054 0.000 1.078 307 D HN 0.265 nan 8.370 nan 0.000 0.495 308 F N 0.754 120.775 119.950 0.120 0.000 2.720 308 F HA 0.162 4.689 4.527 0.000 0.000 0.301 308 F C 1.198 177.044 175.800 0.076 0.000 1.103 308 F CA -0.474 57.582 58.000 0.094 0.000 1.291 308 F CB 0.256 39.313 39.000 0.095 0.000 1.086 308 F HN 0.280 nan 8.300 nan 0.000 0.592 309 D N 2.156 122.701 120.400 0.243 0.000 2.662 309 D HA 0.054 4.694 4.640 0.000 0.000 0.228 309 D C -0.195 176.167 176.300 0.102 0.000 1.093 309 D CA 0.363 54.456 54.000 0.154 0.000 1.075 309 D CB -0.343 40.537 40.800 0.132 0.000 1.122 309 D HN 0.188 nan 8.370 nan 0.000 0.475 310 R N 2.715 123.271 120.500 0.094 0.000 2.576 310 R HA 0.183 4.523 4.340 0.000 0.000 0.283 310 R C -1.622 174.711 176.300 0.054 0.000 1.493 310 R CA -1.182 54.949 56.100 0.051 0.000 1.170 310 R CB 1.612 31.930 30.300 0.029 0.000 1.189 310 R HN 0.121 nan 8.270 nan 0.000 0.542 311 P HA -0.217 nan 4.420 nan 0.000 0.216 311 P C 0.279 177.614 177.300 0.058 0.000 1.150 311 P CA 1.367 64.498 63.100 0.050 0.000 0.843 311 P CB 0.408 32.132 31.700 0.040 0.000 0.787 312 K N -0.064 120.358 120.400 0.036 0.000 2.444 312 K HA 0.111 4.431 4.320 0.000 0.000 0.193 312 K C 1.114 177.789 176.600 0.126 0.000 1.024 312 K CA -0.166 56.166 56.287 0.075 0.000 1.077 312 K CB 0.032 32.516 32.500 -0.026 0.000 0.833 312 K HN 0.056 nan 8.250 nan 0.000 0.517 313 S N 1.397 117.147 115.700 0.083 0.000 2.558 313 S HA 0.000 4.470 4.470 0.000 0.000 0.288 313 S C 1.349 176.025 174.600 0.127 0.000 1.318 313 S CA -0.536 57.725 58.200 0.101 0.000 1.056 313 S CB 0.344 63.588 63.200 0.075 0.000 0.853 313 S HN 0.345 nan 8.310 nan 0.000 0.505 314 I N 2.168 122.817 120.570 0.131 0.000 2.916 314 I HA 0.303 4.473 4.170 0.000 0.000 0.267 314 I C 1.263 177.427 176.117 0.078 0.000 1.263 314 I CA 0.503 61.865 61.300 0.103 0.000 1.471 314 I CB -1.229 36.822 38.000 0.084 0.000 1.089 314 I HN 0.880 nan 8.210 nan 0.000 0.468 315 G N 1.437 110.286 108.800 0.082 0.000 2.456 315 G HA2 -0.119 3.841 3.960 0.000 0.000 0.204 315 G HA3 -0.119 3.841 3.960 0.000 0.000 0.204 315 G C -0.585 174.365 174.900 0.084 0.000 1.193 315 G CA -0.209 44.941 45.100 0.083 0.000 1.220 315 G HN 0.473 nan 8.290 nan 0.000 0.565 316 R N -0.207 120.339 120.500 0.076 0.000 2.561 316 R HA 0.610 4.950 4.340 0.000 0.000 0.297 316 R C 1.139 177.474 176.300 0.060 0.000 0.969 316 R CA 0.004 56.150 56.100 0.076 0.000 0.879 316 R CB 1.940 32.294 30.300 0.089 0.000 1.178 316 R HN 1.131 nan 8.270 nan 0.000 0.445 317 V N 0.581 120.531 119.914 0.060 0.000 3.565 317 V HA 0.396 4.516 4.120 0.000 0.000 0.260 317 V C 0.055 176.297 176.094 0.247 0.000 1.231 317 V CA 0.365 62.712 62.300 0.079 0.000 1.100 317 V CB -0.499 31.246 31.823 -0.131 0.000 0.807 317 V HN 0.754 nan 8.190 nan 0.000 0.454 318 R N 0.169 120.771 120.500 0.169 0.000 2.716 318 R HA 0.608 4.948 4.340 0.000 0.000 0.271 318 R C -0.536 175.752 176.300 -0.020 0.000 1.028 318 R CA 0.261 56.425 56.100 0.106 0.000 0.883 318 R CB 0.612 31.020 30.300 0.180 0.000 1.250 318 R HN 0.226 nan 8.270 nan 0.000 0.465 319 S N 0.953 116.571 115.700 -0.136 0.000 2.572 319 S HA 0.479 4.949 4.470 0.000 0.000 0.279 319 S C 0.160 174.526 174.600 -0.391 0.000 1.341 319 S CA -0.004 57.944 58.200 -0.421 0.000 1.043 319 S CB -0.374 62.437 63.200 -0.648 0.000 0.887 319 S HN 0.562 nan 8.310 nan 0.000 0.516 320 F N -0.693 119.116 119.950 -0.235 0.000 2.183 320 F HA -0.291 4.236 4.527 0.000 0.000 0.318 320 F C 0.813 176.265 175.800 -0.579 0.000 1.438 320 F CA 1.575 59.159 58.000 -0.694 0.000 0.912 320 F CB -1.565 36.946 39.000 -0.815 0.000 4.134 320 F HN 0.733 nan 8.300 nan 0.000 0.137 321 Y N 0.933 121.389 120.300 0.260 0.000 2.641 321 Y HA 0.583 5.133 4.550 0.000 0.000 0.248 321 Y C 0.878 176.847 175.900 0.115 0.000 1.170 321 Y CA -0.278 57.904 58.100 0.137 0.000 1.201 321 Y CB 0.564 39.083 38.460 0.099 0.000 1.232 321 Y HN 1.047 nan 8.280 nan 0.000 0.537 322 G N 1.015 109.916 108.800 0.168 0.000 2.541 322 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 322 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 322 G C -1.014 173.962 174.900 0.127 0.000 1.286 322 G CA -1.028 44.156 45.100 0.139 0.000 0.894 322 G HN 0.167 nan 8.290 nan 0.000 0.575 323 N N 0.619 119.367 118.700 0.080 0.000 2.605 323 N HA 0.140 4.880 4.740 0.000 0.000 0.282 323 N C 1.400 176.939 175.510 0.048 0.000 1.206 323 N CA 0.024 53.104 53.050 0.049 0.000 1.074 323 N CB -0.379 38.106 38.487 -0.002 0.000 1.434 323 N HN 0.568 nan 8.380 nan 0.000 0.506 324 F N 3.467 123.395 119.950 -0.036 0.000 2.091 324 F HA -0.253 4.274 4.527 0.000 0.000 0.299 324 F C 1.580 177.314 175.800 -0.110 0.000 1.103 324 F CA 1.259 59.220 58.000 -0.066 0.000 1.228 324 F CB 0.008 38.977 39.000 -0.052 0.000 0.984 324 F HN 0.379 nan 8.300 nan 0.000 0.477 325 L N 0.349 121.469 121.223 -0.171 0.000 2.083 325 L HA -0.146 4.194 4.340 0.000 0.000 0.209 325 L C 2.728 179.439 176.870 -0.266 0.000 1.083 325 L CA 1.808 56.496 54.840 -0.253 0.000 0.752 325 L CB -2.021 40.000 42.059 -0.062 0.000 0.899 325 L HN 0.274 nan 8.230 nan 0.000 0.433 326 A N -0.596 122.117 122.820 -0.179 0.000 1.877 326 A HA -0.166 4.154 4.320 0.000 0.000 0.216 326 A C 2.302 179.769 177.584 -0.196 0.000 1.186 326 A CA 1.521 53.474 52.037 -0.140 0.000 0.620 326 A CB -0.700 18.253 19.000 -0.078 0.000 0.822 326 A HN 0.392 nan 8.150 nan 0.000 0.443 327 L N -0.370 120.696 121.223 -0.262 0.000 2.042 327 L HA -0.204 4.136 4.340 0.000 0.000 0.210 327 L C 2.520 179.174 176.870 -0.359 0.000 1.076 327 L CA 1.330 55.997 54.840 -0.288 0.000 0.749 327 L CB -0.973 40.893 42.059 -0.321 0.000 0.893 327 L HN 0.246 nan 8.230 nan 0.000 0.432 328 V N 0.049 119.602 119.914 -0.603 0.000 2.255 328 V HA -0.306 3.814 4.120 0.000 0.000 0.247 328 V C 2.692 178.609 176.094 -0.294 0.000 1.051 328 V CA 1.902 63.837 62.300 -0.609 0.000 1.018 328 V CB -0.684 30.683 31.823 -0.760 0.000 0.641 328 V HN 0.432 nan 8.190 nan 0.000 0.445 329 R N 0.212 120.552 120.500 -0.267 0.000 2.083 329 R HA -0.148 4.192 4.340 0.000 0.000 0.237 329 R C 2.437 178.538 176.300 -0.331 0.000 1.137 329 R CA 1.588 57.500 56.100 -0.314 0.000 0.951 329 R CB -0.700 29.518 30.300 -0.137 0.000 0.851 329 R HN 0.541 nan 8.270 nan 0.000 0.434 330 A N 0.307 123.057 122.820 -0.117 0.000 1.972 330 A HA -0.193 4.127 4.320 0.000 0.000 0.219 330 A C 1.887 179.511 177.584 0.067 0.000 1.169 330 A CA 1.057 53.107 52.037 0.022 0.000 0.635 330 A CB -0.748 18.217 19.000 -0.058 0.000 0.810 330 A HN 0.613 nan 8.150 nan 0.000 0.446 331 W N 0.600 121.799 121.300 -0.169 0.000 2.354 331 W HA -0.122 4.538 4.660 0.000 0.000 0.315 331 W C 2.459 178.921 176.519 -0.094 0.000 1.206 331 W CA 2.312 59.603 57.345 -0.091 0.000 1.290 331 W CB -0.190 29.178 29.460 -0.153 0.000 1.152 331 W HN 0.342 nan 8.180 nan 0.000 0.489 332 A N -0.356 122.631 122.820 0.278 0.000 1.883 332 A HA -0.310 4.010 4.320 0.000 0.000 0.217 332 A C 1.872 179.460 177.584 0.006 0.000 1.186 332 A CA 1.905 54.024 52.037 0.137 0.000 0.624 332 A CB -1.760 17.214 19.000 -0.044 0.000 0.822 332 A HN 0.594 nan 8.150 nan 0.000 0.444 333 Y N 0.592 120.794 120.300 -0.164 0.000 2.128 333 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 333 Y C 2.055 177.932 175.900 -0.037 0.000 1.154 333 Y CA 1.741 59.880 58.100 0.065 0.000 1.149 333 Y CB -0.403 38.159 38.460 0.170 0.000 0.976 333 Y HN 0.295 nan 8.280 nan 0.000 0.505 334 I N -0.368 120.092 120.570 -0.182 0.000 2.252 334 I HA -0.279 3.891 4.170 0.000 0.000 0.245 334 I C 2.237 178.033 176.117 -0.535 0.000 1.102 334 I CA 1.073 62.134 61.300 -0.397 0.000 1.385 334 I CB -0.385 37.396 38.000 -0.365 0.000 1.064 334 I HN 0.081 nan 8.210 nan 0.000 0.414 335 R N 0.390 120.510 120.500 -0.633 0.000 2.237 335 R HA -0.051 4.289 4.340 0.000 0.000 0.219 335 R C 2.072 178.160 176.300 -0.355 0.000 1.080 335 R CA 1.048 56.761 56.100 -0.645 0.000 0.995 335 R CB -1.045 28.695 30.300 -0.933 0.000 0.875 335 R HN 0.374 nan 8.270 nan 0.000 0.462 336 T N 0.866 115.270 114.554 -0.250 0.000 2.814 336 T HA 0.018 4.368 4.350 0.000 0.000 0.254 336 T C 1.789 176.383 174.700 -0.178 0.000 1.037 336 T CA 0.510 62.530 62.100 -0.133 0.000 1.143 336 T CB -0.014 68.854 68.868 -0.001 0.000 0.866 336 T HN -0.018 nan 8.240 nan 0.000 0.431 337 L N 0.597 121.653 121.223 -0.279 0.000 2.068 337 L HA 0.315 4.655 4.340 0.000 0.000 0.204 337 L C 1.596 178.314 176.870 -0.254 0.000 1.076 337 L CA 1.365 56.039 54.840 -0.277 0.000 0.753 337 L CB -1.204 40.605 42.059 -0.417 0.000 0.910 337 L HN 0.558 nan 8.230 nan 0.000 0.439 338 G N -1.257 107.357 108.800 -0.310 0.000 2.796 338 G HA2 -0.301 3.659 3.960 0.000 0.000 0.226 338 G HA3 -0.301 3.659 3.960 0.000 0.000 0.226 338 G C 0.444 175.197 174.900 -0.244 0.000 1.381 338 G CA -0.057 44.874 45.100 -0.282 0.000 0.867 338 G HN 0.266 nan 8.290 nan 0.000 0.552 339 L N -0.066 121.027 121.223 -0.216 0.000 1.990 339 L HA -0.007 4.333 4.340 0.000 0.000 0.213 339 L C 2.722 179.474 176.870 -0.197 0.000 1.072 339 L CA 3.200 57.921 54.840 -0.198 0.000 0.755 339 L CB -0.658 41.291 42.059 -0.184 0.000 0.889 339 L HN 0.687 nan 8.230 nan 0.000 0.432 340 E N -0.109 119.985 120.200 -0.177 0.000 2.153 340 E HA -0.127 4.223 4.350 0.000 0.000 0.194 340 E C 2.108 178.632 176.600 -0.126 0.000 0.988 340 E CA 1.104 57.410 56.400 -0.157 0.000 0.811 340 E CB -0.698 28.927 29.700 -0.126 0.000 0.746 340 E HN 0.682 nan 8.360 nan 0.000 0.466 341 G N 0.769 109.486 108.800 -0.139 0.000 2.394 341 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 341 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 341 G C 1.735 176.565 174.900 -0.116 0.000 1.165 341 G CA 0.261 45.287 45.100 -0.123 0.000 0.784 341 G HN 0.177 nan 8.290 nan 0.000 0.535 342 L N -0.075 121.054 121.223 -0.157 0.000 2.056 342 L HA 0.000 4.340 4.340 0.000 0.000 0.207 342 L C 2.934 179.784 176.870 -0.032 0.000 1.078 342 L CA 1.044 55.814 54.840 -0.116 0.000 0.749 342 L CB -0.319 41.658 42.059 -0.136 0.000 0.901 342 L HN 0.132 nan 8.230 nan 0.000 0.433 343 K N 0.421 120.768 120.400 -0.088 0.000 2.009 343 K HA -0.252 4.068 4.320 0.000 0.000 0.210 343 K C 2.201 178.934 176.600 0.222 0.000 1.049 343 K CA 1.592 57.834 56.287 -0.074 0.000 0.929 343 K CB -0.153 32.093 32.500 -0.424 0.000 0.714 343 K HN 0.147 nan 8.250 nan 0.000 0.440 344 K N 0.749 121.210 120.400 0.101 0.000 2.074 344 K HA -0.194 4.126 4.320 0.000 0.000 0.209 344 K C 2.090 178.772 176.600 0.138 0.000 1.048 344 K CA 1.413 57.781 56.287 0.136 0.000 0.926 344 K CB -0.141 32.391 32.500 0.053 0.000 0.713 344 K HN 0.153 nan 8.250 nan 0.000 0.444 345 A N 1.108 123.988 122.820 0.099 0.000 1.865 345 A HA -0.173 4.147 4.320 0.000 0.000 0.217 345 A C 2.378 180.033 177.584 0.118 0.000 1.191 345 A CA 2.176 54.271 52.037 0.097 0.000 0.623 345 A CB -1.076 17.975 19.000 0.084 0.000 0.826 345 A HN 0.515 nan 8.150 nan 0.000 0.444 346 A N -0.210 122.709 122.820 0.165 0.000 1.892 346 A HA 0.065 4.386 4.320 0.000 0.000 0.218 346 A C 2.553 180.197 177.584 0.101 0.000 1.188 346 A CA 2.592 54.730 52.037 0.168 0.000 0.631 346 A CB -1.188 18.004 19.000 0.320 0.000 0.822 346 A HN 1.194 nan 8.150 nan 0.000 0.447 347 A N -0.426 122.489 122.820 0.159 0.000 1.883 347 A HA -0.072 4.248 4.320 0.000 0.000 0.217 347 A C 2.130 179.719 177.584 0.008 0.000 1.186 347 A CA 1.626 53.666 52.037 0.006 0.000 0.624 347 A CB -0.620 18.460 19.000 0.132 0.000 0.822 347 A HN 0.490 nan 8.150 nan 0.000 0.444 348 L N -1.072 120.182 121.223 0.051 0.000 2.395 348 L HA -0.046 4.294 4.340 0.000 0.000 0.218 348 L C 2.872 179.770 176.870 0.047 0.000 1.130 348 L CA 0.579 55.439 54.840 0.034 0.000 0.826 348 L CB -0.378 41.702 42.059 0.035 0.000 0.941 348 L HN 0.452 nan 8.230 nan 0.000 0.451 349 A N -0.308 122.551 122.820 0.065 0.000 1.929 349 A HA -0.072 4.248 4.320 0.000 0.000 0.216 349 A C 2.291 179.932 177.584 0.095 0.000 1.176 349 A CA 1.114 53.203 52.037 0.088 0.000 0.628 349 A CB -0.437 18.623 19.000 0.101 0.000 0.816 349 A HN 0.152 nan 8.150 nan 0.000 0.444 350 V N -0.227 119.725 119.914 0.064 0.000 2.323 350 V HA -0.181 3.939 4.120 0.000 0.000 0.244 350 V C 2.450 178.573 176.094 0.049 0.000 1.041 350 V CA 1.765 64.097 62.300 0.053 0.000 1.025 350 V CB -0.745 31.061 31.823 -0.028 0.000 0.656 350 V HN 0.564 nan 8.190 nan 0.000 0.451 351 L N 1.020 122.255 121.223 0.020 0.000 2.013 351 L HA -0.199 4.141 4.340 0.000 0.000 0.212 351 L C 2.187 179.104 176.870 0.079 0.000 1.073 351 L CA 2.063 56.918 54.840 0.026 0.000 0.753 351 L CB -1.148 40.906 42.059 -0.009 0.000 0.890 351 L HN 0.311 nan 8.230 nan 0.000 0.432 352 N N 0.054 118.802 118.700 0.079 0.000 2.069 352 N HA -0.166 4.574 4.740 0.000 0.000 0.191 352 N C 1.827 177.461 175.510 0.205 0.000 1.031 352 N CA 1.765 54.889 53.050 0.124 0.000 0.852 352 N CB -0.614 37.931 38.487 0.097 0.000 1.018 352 N HN 0.546 nan 8.380 nan 0.000 0.423 353 A N 1.534 124.471 122.820 0.196 0.000 1.865 353 A HA -0.145 4.175 4.320 0.000 0.000 0.217 353 A C 2.249 179.981 177.584 0.247 0.000 1.191 353 A CA 1.433 53.650 52.037 0.300 0.000 0.623 353 A CB -0.543 18.611 19.000 0.257 0.000 0.826 353 A HN 0.255 nan 8.150 nan 0.000 0.444 354 R N -2.272 118.303 120.500 0.125 0.000 2.091 354 R HA -0.188 4.152 4.340 0.000 0.000 0.238 354 R C 2.191 178.494 176.300 0.005 0.000 1.136 354 R CA 1.829 57.934 56.100 0.009 0.000 0.959 354 R CB -0.606 29.706 30.300 0.020 0.000 0.856 354 R HN 0.707 nan 8.270 nan 0.000 0.437 355 Y N 1.233 121.519 120.300 -0.023 0.000 2.181 355 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 355 Y C 2.053 177.943 175.900 -0.017 0.000 1.146 355 Y CA 1.385 59.470 58.100 -0.024 0.000 1.164 355 Y CB -0.198 38.259 38.460 -0.005 0.000 0.982 355 Y HN -0.001 nan 8.280 nan 0.000 0.515 356 L N 0.984 122.289 121.223 0.137 0.000 2.217 356 L HA -0.093 4.247 4.340 0.000 0.000 0.211 356 L C 2.341 179.185 176.870 -0.043 0.000 1.107 356 L CA 1.703 56.617 54.840 0.124 0.000 0.783 356 L CB -0.910 41.360 42.059 0.352 0.000 0.919 356 L HN 0.181 nan 8.230 nan 0.000 0.442 357 K N -0.601 119.577 120.400 -0.370 0.000 2.057 357 K HA -0.170 4.150 4.320 0.000 0.000 0.206 357 K C 1.827 178.162 176.600 -0.440 0.000 1.050 357 K CA 1.349 57.072 56.287 -0.940 0.000 0.935 357 K CB 0.026 31.747 32.500 -1.299 0.000 0.715 357 K HN 0.338 nan 8.250 nan 0.000 0.439 358 E N 0.936 120.936 120.200 -0.335 0.000 2.058 358 E HA -0.193 4.157 4.350 0.000 0.000 0.194 358 E C 2.118 178.575 176.600 -0.237 0.000 0.997 358 E CA 0.931 57.174 56.400 -0.262 0.000 0.801 358 E CB -0.297 29.245 29.700 -0.264 0.000 0.746 358 E HN 0.201 nan 8.360 nan 0.000 0.450 359 L N 0.655 121.704 121.223 -0.289 0.000 2.042 359 L HA -0.166 4.174 4.340 0.000 0.000 0.210 359 L C 2.519 179.321 176.870 -0.112 0.000 1.076 359 L CA 1.320 56.030 54.840 -0.215 0.000 0.749 359 L CB -0.977 40.945 42.059 -0.229 0.000 0.893 359 L HN 0.106 nan 8.230 nan 0.000 0.432 360 L N -1.061 120.108 121.223 -0.089 0.000 2.093 360 L HA -0.205 4.135 4.340 0.000 0.000 0.208 360 L C 2.377 179.299 176.870 0.087 0.000 1.085 360 L CA 1.065 55.892 54.840 -0.023 0.000 0.755 360 L CB -0.496 41.529 42.059 -0.056 0.000 0.904 360 L HN 0.221 nan 8.230 nan 0.000 0.435 361 K N 0.074 120.467 120.400 -0.011 0.000 2.360 361 K HA -0.173 4.147 4.320 0.000 0.000 0.201 361 K C 1.881 178.473 176.600 -0.013 0.000 1.046 361 K CA 0.924 57.207 56.287 -0.006 0.000 0.945 361 K CB -0.017 32.440 32.500 -0.071 0.000 0.750 361 K HN 0.357 nan 8.250 nan 0.000 0.464 362 E N 0.614 120.797 120.200 -0.028 0.000 2.051 362 E HA -0.164 4.186 4.350 0.000 0.000 0.192 362 E C 1.118 177.703 176.600 -0.025 0.000 0.991 362 E CA 1.106 57.483 56.400 -0.038 0.000 0.799 362 E CB 0.139 29.806 29.700 -0.055 0.000 0.748 362 E HN 0.046 nan 8.360 nan 0.000 0.449 363 K N -0.872 119.535 120.400 0.012 0.000 2.476 363 K HA 0.105 4.425 4.320 0.000 0.000 0.196 363 K C 0.723 177.248 176.600 -0.125 0.000 1.025 363 K CA 0.641 56.912 56.287 -0.026 0.000 1.138 363 K CB 0.631 33.152 32.500 0.035 0.000 0.860 363 K HN 0.283 nan 8.250 nan 0.000 0.515 364 G N -0.668 108.079 108.800 -0.087 0.000 2.213 364 G HA2 -0.297 3.663 3.960 0.000 0.000 0.226 364 G HA3 -0.297 3.663 3.960 0.000 0.000 0.226 364 G C -0.249 174.547 174.900 -0.174 0.000 0.992 364 G CA -0.483 44.529 45.100 -0.147 0.000 0.632 364 G HN 0.250 nan 8.290 nan 0.000 0.511 365 Y N 1.982 122.237 120.300 -0.075 0.000 2.712 365 Y HA 0.375 4.926 4.550 0.000 0.000 0.333 365 Y C 1.565 177.449 175.900 -0.027 0.000 1.225 365 Y CA 0.514 58.587 58.100 -0.045 0.000 1.499 365 Y CB 0.400 38.844 38.460 -0.025 0.000 1.288 365 Y HN 0.233 nan 8.280 nan 0.000 0.575 366 R N 1.768 122.329 120.500 0.102 0.000 2.532 366 R HA 0.637 4.977 4.340 0.000 0.000 0.295 366 R C -1.373 174.974 176.300 0.080 0.000 0.968 366 R CA -1.033 55.099 56.100 0.054 0.000 0.916 366 R CB 1.512 31.819 30.300 0.012 0.000 1.124 366 R HN 0.343 nan 8.270 nan 0.000 0.463 367 V N 4.455 124.394 119.914 0.041 0.000 2.266 367 V HA 0.152 4.272 4.120 0.000 0.000 0.271 367 V C -1.322 174.775 176.094 0.005 0.000 1.032 367 V CA -1.356 60.979 62.300 0.058 0.000 0.806 367 V CB 1.156 32.997 31.823 0.030 0.000 1.052 367 V HN 0.772 nan 8.190 nan 0.000 0.449 368 P HA -0.165 nan 4.420 nan 0.000 0.216 368 P C -0.030 177.053 177.300 -0.361 0.000 1.157 368 P CA 1.588 64.544 63.100 -0.239 0.000 0.880 368 P CB 0.123 31.648 31.700 -0.291 0.000 0.791 369 Y N 0.996 121.312 120.300 0.026 0.000 2.805 369 Y HA 0.264 4.814 4.550 0.000 0.000 0.339 369 Y C 0.163 176.081 175.900 0.030 0.000 1.012 369 Y CA -1.430 56.685 58.100 0.025 0.000 1.262 369 Y CB 0.228 38.703 38.460 0.025 0.000 1.100 369 Y HN -0.035 nan 8.280 nan 0.000 0.559 370 D N 0.962 121.432 120.400 0.117 0.000 2.485 370 D HA 0.318 4.958 4.640 0.000 0.000 0.256 370 D C 0.485 176.817 176.300 0.053 0.000 1.141 370 D CA -0.228 53.816 54.000 0.074 0.000 0.942 370 D CB 0.782 41.588 40.800 0.009 0.000 1.003 370 D HN 0.595 nan 8.370 nan 0.000 0.507 371 G N 1.676 110.524 108.800 0.079 0.000 2.531 371 G HA2 0.391 4.351 3.960 0.000 0.000 0.253 371 G HA3 0.391 4.351 3.960 0.000 0.000 0.253 371 G C -2.250 172.677 174.900 0.046 0.000 1.439 371 G CA -1.207 43.930 45.100 0.061 0.000 1.056 371 G HN 0.307 nan 8.290 nan 0.000 0.555 372 P HA 0.171 nan 4.420 nan 0.000 0.269 372 P C -0.102 177.230 177.300 0.054 0.000 1.263 372 P CA 0.025 63.142 63.100 0.028 0.000 0.813 372 P CB 0.754 32.462 31.700 0.013 0.000 0.868 373 S N 3.646 119.375 115.700 0.048 0.000 2.579 373 S HA 0.236 4.706 4.470 0.000 0.000 0.275 373 S C 1.120 175.780 174.600 0.101 0.000 1.345 373 S CA -0.248 58.006 58.200 0.091 0.000 1.031 373 S CB 0.246 63.501 63.200 0.092 0.000 0.892 373 S HN 0.378 nan 8.310 nan 0.000 0.529 374 M N 1.692 121.383 119.600 0.152 0.000 2.317 374 M HA 0.206 4.686 4.480 0.000 0.000 0.213 374 M C 1.860 178.283 176.300 0.205 0.000 1.159 374 M CA 0.135 55.544 55.300 0.182 0.000 1.879 374 M CB -1.685 31.082 32.600 0.280 0.000 1.113 374 M HN 0.889 nan 8.290 nan 0.000 0.908 375 H N 0.913 120.029 119.070 0.076 0.000 2.546 375 H HA 0.146 4.702 4.556 0.000 0.000 0.277 375 H C -0.026 175.346 175.328 0.074 0.000 1.004 375 H CA 0.884 56.971 56.048 0.065 0.000 1.231 375 H CB -0.021 29.765 29.762 0.040 0.000 1.382 375 H HN 0.625 nan 8.280 nan 0.000 0.580 376 E N -0.228 119.730 120.200 -0.403 0.000 2.449 376 E HA 0.485 4.835 4.350 0.000 0.000 0.278 376 E C -1.410 175.173 176.600 -0.029 0.000 1.059 376 E CA -1.160 55.038 56.400 -0.337 0.000 0.854 376 E CB 1.894 31.226 29.700 -0.615 0.000 1.465 376 E HN 0.121 nan 8.360 nan 0.000 0.462 377 F N -1.876 118.010 119.950 -0.107 0.000 2.713 377 F HA 0.661 5.188 4.527 0.000 0.000 0.311 377 F C -1.993 173.794 175.800 -0.021 0.000 1.141 377 F CA -1.147 56.829 58.000 -0.040 0.000 0.939 377 F CB 1.291 40.284 39.000 -0.012 0.000 1.325 377 F HN 0.214 nan 8.300 nan 0.000 0.453 378 V N 2.302 122.355 119.914 0.231 0.000 2.378 378 V HA 0.845 4.965 4.120 0.000 0.000 0.288 378 V C 0.032 176.273 176.094 0.244 0.000 1.016 378 V CA -0.186 62.191 62.300 0.129 0.000 0.840 378 V CB 0.562 32.431 31.823 0.076 0.000 0.994 378 V HN 1.208 nan 8.190 nan 0.000 0.431 379 A N 4.849 127.802 122.820 0.221 0.000 2.309 379 A HA 0.945 5.265 4.320 0.000 0.000 0.317 379 A C -0.696 176.984 177.584 0.159 0.000 1.134 379 A CA -0.722 51.459 52.037 0.241 0.000 0.866 379 A CB 1.679 20.888 19.000 0.347 0.000 1.329 379 A HN 0.737 nan 8.150 nan 0.000 0.477 380 Q N 0.258 120.163 119.800 0.174 0.000 2.397 380 Q HA 0.478 4.818 4.340 0.000 0.000 0.275 380 Q C -2.701 173.401 176.000 0.171 0.000 1.090 380 Q CA -1.986 53.895 55.803 0.129 0.000 0.809 380 Q CB 2.876 31.659 28.738 0.075 0.000 1.362 380 Q HN 0.568 nan 8.270 nan 0.000 0.431 381 P HA 0.161 nan 4.420 nan 0.000 0.274 381 P C -2.587 174.646 177.300 -0.112 0.000 1.256 381 P CA -1.360 61.705 63.100 -0.058 0.000 0.795 381 P CB -0.130 31.591 31.700 0.035 0.000 1.038 382 P HA 0.060 nan 4.420 nan 0.000 0.272 382 P C 0.030 177.408 177.300 0.131 0.000 1.230 382 P CA 0.030 63.086 63.100 -0.074 0.000 0.788 382 P CB 0.309 31.924 31.700 -0.140 0.000 0.949 383 E N 0.341 120.591 120.200 0.083 0.000 2.529 383 E HA 0.131 4.481 4.350 0.000 0.000 0.259 383 E C 1.068 177.713 176.600 0.074 0.000 0.966 383 E CA 1.132 57.574 56.400 0.070 0.000 0.937 383 E CB -0.707 29.009 29.700 0.027 0.000 0.923 383 E HN 0.779 nan 8.360 nan 0.000 0.468 384 G N 3.405 112.207 108.800 0.003 0.000 2.238 384 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 384 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 384 G C -0.237 174.460 174.900 -0.338 0.000 0.996 384 G CA -0.075 44.916 45.100 -0.183 0.000 0.632 384 G HN 0.446 nan 8.290 nan 0.000 0.503 385 F N 0.921 120.864 119.950 -0.012 0.000 2.492 385 F HA 0.822 5.349 4.527 0.000 0.000 0.327 385 F C 0.783 176.602 175.800 0.031 0.000 1.079 385 F CA -0.895 57.108 58.000 0.005 0.000 0.967 385 F CB 1.520 40.505 39.000 -0.025 0.000 1.169 385 F HN -0.086 nan 8.300 nan 0.000 0.472 386 R N 0.650 121.291 120.500 0.235 0.000 2.460 386 R HA 0.584 4.924 4.340 0.000 0.000 0.303 386 R C 0.745 177.153 176.300 0.180 0.000 0.968 386 R CA -0.409 55.809 56.100 0.197 0.000 0.889 386 R CB 1.579 31.990 30.300 0.184 0.000 1.123 386 R HN 0.837 nan 8.270 nan 0.000 0.455 387 A N 3.193 126.067 122.820 0.090 0.000 1.948 387 A HA -0.208 4.112 4.320 0.000 0.000 0.220 387 A C 1.821 179.430 177.584 0.042 0.000 1.177 387 A CA 1.541 53.546 52.037 -0.054 0.000 0.636 387 A CB -0.478 18.233 19.000 -0.480 0.000 0.815 387 A HN 0.702 nan 8.150 nan 0.000 0.449 388 L N 0.188 121.538 121.223 0.211 0.000 1.989 388 L HA -0.216 4.124 4.340 0.000 0.000 0.211 388 L C 1.749 178.700 176.870 0.134 0.000 1.071 388 L CA 2.756 57.738 54.840 0.237 0.000 0.749 388 L CB -0.628 41.594 42.059 0.273 0.000 0.890 388 L HN 0.384 nan 8.230 nan 0.000 0.431 389 D N -0.527 119.958 120.400 0.141 0.000 2.144 389 D HA -0.164 4.476 4.640 0.000 0.000 0.200 389 D C 2.351 178.738 176.300 0.146 0.000 0.978 389 D CA 1.610 55.688 54.000 0.129 0.000 0.833 389 D CB -0.156 40.740 40.800 0.160 0.000 0.961 389 D HN 0.411 nan 8.370 nan 0.000 0.470 390 L N 0.847 122.162 121.223 0.154 0.000 2.093 390 L HA -0.120 4.220 4.340 0.000 0.000 0.208 390 L C 2.626 179.549 176.870 0.088 0.000 1.085 390 L CA 0.941 55.862 54.840 0.135 0.000 0.755 390 L CB -0.427 41.708 42.059 0.126 0.000 0.904 390 L HN -0.033 nan 8.230 nan 0.000 0.435 391 A N -0.046 122.810 122.820 0.060 0.000 1.902 391 A HA -0.186 4.134 4.320 0.000 0.000 0.217 391 A C 2.269 179.858 177.584 0.008 0.000 1.181 391 A CA 1.474 53.523 52.037 0.020 0.000 0.623 391 A CB -0.271 18.736 19.000 0.011 0.000 0.818 391 A HN 0.188 nan 8.150 nan 0.000 0.443 392 K N -0.346 120.064 120.400 0.017 0.000 2.211 392 K HA -0.048 4.272 4.320 0.000 0.000 0.203 392 K C 2.008 178.612 176.600 0.007 0.000 1.050 392 K CA 1.099 57.371 56.287 -0.024 0.000 0.945 392 K CB -0.955 31.507 32.500 -0.063 0.000 0.732 392 K HN 0.478 nan 8.250 nan 0.000 0.451 393 G N 1.213 110.077 108.800 0.106 0.000 2.394 393 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 393 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 393 G C 1.461 176.502 174.900 0.236 0.000 1.165 393 G CA 0.133 45.392 45.100 0.266 0.000 0.784 393 G HN 0.088 nan 8.290 nan 0.000 0.535 394 L N 0.268 121.582 121.223 0.151 0.000 2.042 394 L HA -0.016 4.324 4.340 0.000 0.000 0.210 394 L C 2.854 179.831 176.870 0.178 0.000 1.076 394 L CA 0.953 55.899 54.840 0.177 0.000 0.749 394 L CB -1.126 41.015 42.059 0.137 0.000 0.893 394 L HN 0.087 nan 8.230 nan 0.000 0.432 395 L N -0.518 120.750 121.223 0.075 0.000 2.013 395 L HA -0.238 4.102 4.340 0.000 0.000 0.212 395 L C 2.654 179.561 176.870 0.063 0.000 1.073 395 L CA 1.734 56.589 54.840 0.026 0.000 0.753 395 L CB -1.117 40.919 42.059 -0.037 0.000 0.890 395 L HN 0.317 nan 8.230 nan 0.000 0.432 396 E N -0.597 119.664 120.200 0.102 0.000 2.110 396 E HA -0.193 4.157 4.350 0.000 0.000 0.193 396 E C 1.812 178.528 176.600 0.193 0.000 0.988 396 E CA 1.051 57.546 56.400 0.158 0.000 0.804 396 E CB -0.216 29.634 29.700 0.250 0.000 0.745 396 E HN 0.229 nan 8.360 nan 0.000 0.458 397 L N -0.540 120.820 121.223 0.227 0.000 2.599 397 L HA 0.278 4.618 4.340 0.000 0.000 0.230 397 L C 1.525 178.446 176.870 0.084 0.000 1.141 397 L CA 1.163 56.134 54.840 0.218 0.000 0.877 397 L CB -0.190 42.057 42.059 0.315 0.000 1.009 397 L HN 0.386 nan 8.230 nan 0.000 0.447 398 G N -2.135 106.668 108.800 0.005 0.000 2.157 398 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 398 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 398 G C 0.275 174.967 174.900 -0.347 0.000 0.979 398 G CA -0.033 44.955 45.100 -0.187 0.000 0.650 398 G HN 0.206 nan 8.290 nan 0.000 0.529 399 F N -0.192 119.819 119.950 0.102 0.000 2.572 399 F HA 0.761 5.289 4.527 0.000 0.000 0.342 399 F C 0.582 176.422 175.800 0.066 0.000 1.064 399 F CA -1.069 57.023 58.000 0.153 0.000 1.008 399 F CB 1.309 40.488 39.000 0.299 0.000 1.303 399 F HN 0.056 nan 8.300 nan 0.000 0.492 400 H N 2.689 121.845 119.070 0.143 0.000 2.547 400 H HA 0.350 4.906 4.556 0.000 0.000 0.342 400 H C -2.755 172.567 175.328 -0.010 0.000 1.048 400 H CA -2.254 53.730 56.048 -0.106 0.000 1.204 400 H CB 2.210 31.629 29.762 -0.571 0.000 1.493 400 H HN 0.232 nan 8.280 nan 0.000 0.511 401 P HA 0.083 nan 4.420 nan 0.000 0.271 401 P C -2.691 174.658 177.300 0.080 0.000 1.244 401 P CA -0.951 62.173 63.100 0.039 0.000 0.793 401 P CB 0.617 32.279 31.700 -0.062 0.000 0.984 402 P HA 0.104 nan 4.420 nan 0.000 0.312 402 P C -0.271 177.033 177.300 0.007 0.000 1.308 402 P CA -0.118 62.949 63.100 -0.055 0.000 0.743 402 P CB -0.018 31.611 31.700 -0.118 0.000 1.364 403 T N 0.362 114.910 114.554 -0.010 0.000 2.814 403 T HA 0.309 4.659 4.350 0.000 0.000 0.297 403 T C 0.240 174.964 174.700 0.041 0.000 0.956 403 T CA -0.172 61.959 62.100 0.051 0.000 1.123 403 T CB -0.290 68.626 68.868 0.080 0.000 0.902 403 T HN 0.256 nan 8.240 nan 0.000 0.528 404 V N 2.326 122.275 119.914 0.059 0.000 2.667 404 V HA 0.539 4.659 4.120 0.000 0.000 0.308 404 V C -0.302 175.845 176.094 0.089 0.000 1.048 404 V CA -1.065 61.208 62.300 -0.045 0.000 0.928 404 V CB 0.622 32.372 31.823 -0.121 0.000 1.004 404 V HN 0.901 nan 8.190 nan 0.000 0.444 405 Y N 0.920 121.286 120.300 0.110 0.000 4.272 405 Y HA -0.176 4.374 4.550 0.000 0.000 0.232 405 Y C -0.348 175.655 175.900 0.172 0.000 1.149 405 Y CA 1.482 59.649 58.100 0.111 0.000 1.961 405 Y CB -2.122 36.394 38.460 0.092 0.000 1.611 405 Y HN 0.874 nan 8.280 nan 0.000 0.682 406 F N 1.728 121.728 119.950 0.082 0.000 2.596 406 F HA 0.707 5.234 4.527 0.000 0.000 0.311 406 F C -2.716 173.102 175.800 0.031 0.000 1.116 406 F CA -2.515 55.516 58.000 0.053 0.000 0.957 406 F CB 1.933 40.957 39.000 0.041 0.000 1.250 406 F HN -0.266 nan 8.300 nan 0.000 0.444 407 P HA 0.135 nan 4.420 nan 0.000 0.272 407 P C 0.620 177.684 177.300 -0.392 0.000 1.230 407 P CA -0.137 62.172 63.100 -1.320 0.000 0.788 407 P CB 1.376 32.502 31.700 -0.955 0.000 0.949 408 L N 1.301 122.404 121.223 -0.200 0.000 2.465 408 L HA -0.048 4.292 4.340 0.000 0.000 0.224 408 L C 2.105 178.968 176.870 -0.011 0.000 1.145 408 L CA 0.770 55.602 54.840 -0.012 0.000 0.834 408 L CB -0.610 41.477 42.059 0.046 0.000 0.944 408 L HN 0.411 nan 8.230 nan 0.000 0.451 409 I N -3.175 117.362 120.570 -0.054 0.000 3.444 409 I HA 0.028 4.198 4.170 0.000 0.000 0.287 409 I C 0.185 176.336 176.117 0.058 0.000 1.302 409 I CA 0.259 61.562 61.300 0.006 0.000 1.368 409 I CB -0.139 37.857 38.000 -0.006 0.000 1.048 409 I HN -0.164 nan 8.210 nan 0.000 0.487 410 V N 2.121 122.057 119.914 0.037 0.000 2.409 410 V HA 0.292 4.412 4.120 0.000 0.000 0.290 410 V C 0.057 176.190 176.094 0.064 0.000 1.017 410 V CA -0.856 61.485 62.300 0.068 0.000 0.841 410 V CB 1.448 33.315 31.823 0.073 0.000 1.003 410 V HN 0.184 nan 8.190 nan 0.000 0.426 411 K N 3.365 123.810 120.400 0.074 0.000 2.382 411 K HA 0.201 4.521 4.320 0.000 0.000 0.275 411 K C 0.392 177.048 176.600 0.094 0.000 1.009 411 K CA 0.081 56.430 56.287 0.103 0.000 0.970 411 K CB 0.245 32.798 32.500 0.088 0.000 0.934 411 K HN 0.651 nan 8.250 nan 0.000 0.479 412 E N -0.780 119.504 120.200 0.141 0.000 2.440 412 E HA -0.229 4.121 4.350 0.000 0.000 0.246 412 E C -0.615 175.903 176.600 -0.137 0.000 1.165 412 E CA 0.913 57.300 56.400 -0.023 0.000 0.726 412 E CB -1.939 27.792 29.700 0.052 0.000 1.271 412 E HN 0.725 nan 8.360 nan 0.000 0.397 413 A N 0.455 123.211 122.820 -0.106 0.000 2.540 413 A HA 0.340 4.660 4.320 0.000 0.000 0.239 413 A C 0.590 178.099 177.584 -0.126 0.000 1.061 413 A CA 0.351 52.344 52.037 -0.073 0.000 0.758 413 A CB 0.314 19.295 19.000 -0.031 0.000 0.991 413 A HN 0.274 nan 8.150 nan 0.000 0.502 414 L N 3.314 124.502 121.223 -0.058 0.000 2.401 414 L HA 0.342 4.682 4.340 0.000 0.000 0.263 414 L C -0.069 176.739 176.870 -0.102 0.000 1.004 414 L CA 0.038 54.836 54.840 -0.071 0.000 0.881 414 L CB 1.188 43.230 42.059 -0.028 0.000 1.219 414 L HN 0.854 nan 8.230 nan 0.000 0.441 415 M N 4.461 124.002 119.600 -0.099 0.000 2.094 415 M HA 0.394 4.874 4.480 0.000 0.000 0.348 415 M C -1.181 174.957 176.300 -0.269 0.000 1.267 415 M CA -0.444 54.769 55.300 -0.146 0.000 1.125 415 M CB 0.684 33.288 32.600 0.006 0.000 1.527 415 M HN 0.245 nan 8.290 nan 0.000 0.447 416 V N 5.052 124.637 119.914 -0.547 0.000 2.370 416 V HA 0.396 4.517 4.120 0.000 0.000 0.283 416 V C -0.330 175.430 176.094 -0.558 0.000 1.023 416 V CA -0.558 61.360 62.300 -0.637 0.000 0.857 416 V CB 1.339 32.585 31.823 -0.962 0.000 0.985 416 V HN 0.811 nan 8.190 nan 0.000 0.443 417 E N 7.730 127.723 120.200 -0.345 0.000 2.325 417 E HA 0.375 4.725 4.350 0.000 0.000 0.248 417 E C -2.119 174.403 176.600 -0.130 0.000 0.912 417 E CA -1.729 54.540 56.400 -0.217 0.000 0.782 417 E CB 2.613 32.212 29.700 -0.168 0.000 1.264 417 E HN 0.432 nan 8.360 nan 0.000 0.417 418 P HA -0.067 nan 4.420 nan 0.000 0.227 418 P C 0.025 177.431 177.300 0.177 0.000 1.161 418 P CA 1.004 64.204 63.100 0.166 0.000 0.788 418 P CB -0.060 31.808 31.700 0.280 0.000 0.822 419 T N -1.113 113.508 114.554 0.111 0.000 0.541 419 T HA -0.131 4.219 4.350 0.000 0.000 0.774 419 T C 0.910 175.673 174.700 0.106 0.000 0.992 419 T CA 0.478 62.641 62.100 0.104 0.000 4.077 419 T CB -1.360 67.564 68.868 0.093 0.000 2.303 419 T HN 0.369 nan 8.240 nan 0.000 0.398 420 E N 0.680 120.934 120.200 0.091 0.000 2.347 420 E HA -0.066 4.284 4.350 0.000 0.000 0.196 420 E C 1.684 178.327 176.600 0.072 0.000 1.008 420 E CA 1.638 58.085 56.400 0.078 0.000 0.852 420 E CB -0.773 28.976 29.700 0.081 0.000 0.783 420 E HN 1.075 nan 8.360 nan 0.000 0.505 421 T N -1.304 113.304 114.554 0.091 0.000 3.100 421 T HA 0.069 4.419 4.350 0.000 0.000 0.253 421 T C 0.592 175.322 174.700 0.049 0.000 1.118 421 T CA -0.149 62.002 62.100 0.084 0.000 1.058 421 T CB 0.146 69.097 68.868 0.140 0.000 0.953 421 T HN -0.058 nan 8.240 nan 0.000 0.515 422 E N 1.621 121.851 120.200 0.051 0.000 2.266 422 E HA 0.630 4.980 4.350 0.000 0.000 0.277 422 E C -0.237 176.321 176.600 -0.071 0.000 1.018 422 E CA -0.408 55.982 56.400 -0.018 0.000 0.840 422 E CB 1.606 31.284 29.700 -0.037 0.000 1.082 422 E HN 0.442 nan 8.360 nan 0.000 0.395 423 A N 2.329 125.086 122.820 -0.106 0.000 2.302 423 A HA 0.126 4.446 4.320 0.000 0.000 0.285 423 A C 1.355 178.867 177.584 -0.119 0.000 1.105 423 A CA -0.251 51.726 52.037 -0.099 0.000 0.816 423 A CB 0.570 19.521 19.000 -0.082 0.000 1.067 423 A HN 0.729 nan 8.150 nan 0.000 0.489 424 K N 0.657 120.984 120.400 -0.121 0.000 2.034 424 K HA -0.237 4.083 4.320 0.000 0.000 0.214 424 K C 1.725 178.294 176.600 -0.053 0.000 1.051 424 K CA 2.268 58.470 56.287 -0.142 0.000 0.931 424 K CB -0.122 32.254 32.500 -0.206 0.000 0.715 424 K HN 0.852 nan 8.250 nan 0.000 0.446 425 E N -0.307 119.866 120.200 -0.045 0.000 2.265 425 E HA -0.157 4.193 4.350 0.000 0.000 0.196 425 E C 1.474 178.068 176.600 -0.011 0.000 0.996 425 E CA 1.557 57.952 56.400 -0.009 0.000 0.832 425 E CB -0.366 29.328 29.700 -0.010 0.000 0.756 425 E HN 0.312 nan 8.360 nan 0.000 0.491 426 T N 1.758 116.266 114.554 -0.077 0.000 2.896 426 T HA 0.084 4.434 4.350 0.000 0.000 0.263 426 T C 2.059 176.629 174.700 -0.216 0.000 1.050 426 T CA 0.680 62.694 62.100 -0.144 0.000 1.140 426 T CB -0.117 68.578 68.868 -0.289 0.000 0.877 426 T HN 0.098 nan 8.240 nan 0.000 0.457 427 L N 0.831 121.942 121.223 -0.186 0.000 2.046 427 L HA -0.110 4.230 4.340 0.000 0.000 0.208 427 L C 2.640 179.560 176.870 0.085 0.000 1.077 427 L CA 1.495 56.302 54.840 -0.055 0.000 0.747 427 L CB -0.591 41.540 42.059 0.119 0.000 0.896 427 L HN 0.325 nan 8.230 nan 0.000 0.432 428 E N 0.253 120.509 120.200 0.094 0.000 2.072 428 E HA -0.187 4.163 4.350 0.000 0.000 0.191 428 E C 2.329 178.948 176.600 0.031 0.000 0.985 428 E CA 1.085 57.533 56.400 0.080 0.000 0.801 428 E CB -0.203 29.556 29.700 0.099 0.000 0.750 428 E HN 0.489 nan 8.360 nan 0.000 0.452 429 A N 0.852 123.703 122.820 0.052 0.000 1.972 429 A HA -0.187 4.133 4.320 0.000 0.000 0.219 429 A C 1.940 179.448 177.584 -0.127 0.000 1.169 429 A CA 1.024 53.118 52.037 0.094 0.000 0.635 429 A CB -0.594 18.580 19.000 0.290 0.000 0.810 429 A HN 0.321 nan 8.150 nan 0.000 0.446 430 F N 0.824 120.531 119.950 -0.405 0.000 2.098 430 F HA 0.050 4.577 4.527 0.000 0.000 0.294 430 F C 2.536 178.101 175.800 -0.392 0.000 1.107 430 F CA 1.109 58.691 58.000 -0.696 0.000 1.234 430 F CB -0.589 38.249 39.000 -0.270 0.000 1.002 430 F HN 0.233 nan 8.300 nan 0.000 0.472 431 A N 0.057 122.773 122.820 -0.172 0.000 1.908 431 A HA -0.244 4.076 4.320 0.000 0.000 0.218 431 A C 2.082 179.515 177.584 -0.251 0.000 1.181 431 A CA 2.063 53.966 52.037 -0.222 0.000 0.627 431 A CB -1.008 17.948 19.000 -0.073 0.000 0.818 431 A HN 0.555 nan 8.150 nan 0.000 0.445 432 E N -0.451 119.641 120.200 -0.180 0.000 2.085 432 E HA -0.102 4.248 4.350 0.000 0.000 0.194 432 E C 2.280 178.786 176.600 -0.156 0.000 0.994 432 E CA 1.206 57.531 56.400 -0.124 0.000 0.801 432 E CB -0.278 29.390 29.700 -0.053 0.000 0.743 432 E HN 0.632 nan 8.360 nan 0.000 0.453 433 A N 0.604 123.277 122.820 -0.244 0.000 1.930 433 A HA -0.157 4.163 4.320 0.000 0.000 0.217 433 A C 2.084 179.516 177.584 -0.254 0.000 1.175 433 A CA 1.071 52.990 52.037 -0.197 0.000 0.627 433 A CB -0.262 18.619 19.000 -0.199 0.000 0.815 433 A HN 0.134 nan 8.150 nan 0.000 0.443 434 M N -0.418 118.916 119.600 -0.444 0.000 2.149 434 M HA -0.127 4.353 4.480 0.000 0.000 0.261 434 M C 2.232 178.488 176.300 -0.074 0.000 1.064 434 M CA 1.605 56.687 55.300 -0.364 0.000 1.102 434 M CB -1.652 30.549 32.600 -0.666 0.000 1.369 434 M HN 0.494 nan 8.290 nan 0.000 0.408 435 G N -0.697 108.051 108.800 -0.088 0.000 2.430 435 G HA2 0.058 4.018 3.960 0.000 0.000 0.216 435 G HA3 0.058 4.018 3.960 0.000 0.000 0.216 435 G C 1.634 176.480 174.900 -0.090 0.000 1.146 435 G CA 0.837 45.911 45.100 -0.043 0.000 0.793 435 G HN 0.535 nan 8.290 nan 0.000 0.537 436 A N 0.644 123.404 122.820 -0.100 0.000 1.969 436 A HA 0.171 4.491 4.320 0.000 0.000 0.218 436 A C 2.346 179.851 177.584 -0.131 0.000 1.169 436 A CA 0.858 52.829 52.037 -0.110 0.000 0.635 436 A CB -0.314 18.625 19.000 -0.102 0.000 0.810 436 A HN 0.342 nan 8.150 nan 0.000 0.445 437 L N -0.548 120.612 121.223 -0.105 0.000 2.131 437 L HA -0.124 4.216 4.340 0.000 0.000 0.210 437 L C 2.155 178.984 176.870 -0.069 0.000 1.092 437 L CA 0.721 55.523 54.840 -0.063 0.000 0.759 437 L CB -0.455 41.618 42.059 0.024 0.000 0.903 437 L HN 0.365 nan 8.230 nan 0.000 0.435 438 L N -0.418 120.691 121.223 -0.189 0.000 2.465 438 L HA -0.144 4.196 4.340 0.000 0.000 0.224 438 L C 1.938 178.768 176.870 -0.067 0.000 1.145 438 L CA 0.977 55.601 54.840 -0.360 0.000 0.834 438 L CB -0.308 41.414 42.059 -0.563 0.000 0.944 438 L HN 0.247 nan 8.230 nan 0.000 0.451 439 K N -0.522 119.840 120.400 -0.063 0.000 2.374 439 K HA 0.079 4.399 4.320 0.000 0.000 0.196 439 K C 0.283 176.858 176.600 -0.042 0.000 1.023 439 K CA -0.113 56.152 56.287 -0.036 0.000 1.103 439 K CB 0.426 32.882 32.500 -0.074 0.000 0.848 439 K HN -0.045 nan 8.250 nan 0.000 0.528 440 K N 2.316 122.687 120.400 -0.047 0.000 2.218 440 K HA 0.146 4.466 4.320 0.000 0.000 0.276 440 K C -2.449 174.207 176.600 0.094 0.000 1.022 440 K CA -2.226 54.007 56.287 -0.091 0.000 0.946 440 K CB 0.512 32.880 32.500 -0.220 0.000 1.000 440 K HN -0.110 nan 8.250 nan 0.000 0.468 441 P HA 0.001 nan 4.420 nan 0.000 0.267 441 P C -0.260 177.164 177.300 0.207 0.000 1.200 441 P CA -0.114 63.068 63.100 0.137 0.000 0.772 441 P CB 0.834 32.608 31.700 0.123 0.000 0.855 442 K N 1.586 122.063 120.400 0.129 0.000 2.074 442 K HA -0.208 4.112 4.320 0.000 0.000 0.209 442 K C 2.020 178.713 176.600 0.154 0.000 1.048 442 K CA 1.895 58.248 56.287 0.110 0.000 0.926 442 K CB -0.531 31.978 32.500 0.016 0.000 0.713 442 K HN 0.584 nan 8.250 nan 0.000 0.444 443 E N -1.201 119.089 120.200 0.151 0.000 2.153 443 E HA -0.217 4.133 4.350 0.000 0.000 0.194 443 E C 1.783 178.518 176.600 0.225 0.000 0.988 443 E CA 1.106 57.596 56.400 0.149 0.000 0.811 443 E CB -0.158 29.615 29.700 0.121 0.000 0.746 443 E HN 0.474 nan 8.360 nan 0.000 0.466 444 W N 0.249 121.625 121.300 0.126 0.000 2.379 444 W HA -0.154 4.507 4.660 0.000 0.000 0.307 444 W C 1.841 178.507 176.519 0.245 0.000 1.200 444 W CA 0.733 58.201 57.345 0.205 0.000 1.297 444 W CB -0.266 29.271 29.460 0.129 0.000 1.140 444 W HN 0.126 nan 8.180 nan 0.000 0.507 445 L N 1.032 122.585 121.223 0.551 0.000 2.046 445 L HA -0.190 4.150 4.340 0.000 0.000 0.208 445 L C 2.144 179.083 176.870 0.116 0.000 1.077 445 L CA 2.051 57.126 54.840 0.393 0.000 0.747 445 L CB -1.194 41.099 42.059 0.390 0.000 0.896 445 L HN 0.047 nan 8.230 nan 0.000 0.432 446 E N -0.971 119.285 120.200 0.093 0.000 2.409 446 E HA -0.099 4.251 4.350 0.000 0.000 0.198 446 E C 0.797 177.357 176.600 -0.066 0.000 1.024 446 E CA 0.466 56.879 56.400 0.020 0.000 0.861 446 E CB 0.044 29.766 29.700 0.036 0.000 0.788 446 E HN 0.491 nan 8.360 nan 0.000 0.521 447 N N -0.164 118.455 118.700 -0.134 0.000 2.200 447 N HA 0.139 4.879 4.740 0.000 0.000 0.224 447 N C -0.416 174.618 175.510 -0.792 0.000 1.179 447 N CA 0.019 52.902 53.050 -0.278 0.000 0.877 447 N CB 1.119 39.558 38.487 -0.080 0.000 1.072 447 N HN -0.029 nan 8.380 nan 0.000 0.519 448 A N 2.284 124.637 122.820 -0.779 0.000 2.304 448 A HA 0.507 4.827 4.320 0.000 0.000 0.271 448 A C -2.052 175.191 177.584 -0.569 0.000 1.091 448 A CA -1.063 50.353 52.037 -1.035 0.000 0.812 448 A CB 0.438 19.015 19.000 -0.705 0.000 1.056 448 A HN -0.047 nan 8.150 nan 0.000 0.489 449 P HA 0.263 nan 4.420 nan 0.000 0.289 449 P C -0.687 176.182 177.300 -0.719 0.000 1.299 449 P CA 0.367 63.184 63.100 -0.472 0.000 0.766 449 P CB 0.544 32.129 31.700 -0.192 0.000 1.226 450 Y N -1.630 118.578 120.300 -0.153 0.000 2.723 450 Y HA 0.041 4.591 4.550 0.000 0.000 0.272 450 Y C 2.479 178.348 175.900 -0.051 0.000 1.142 450 Y CA 0.809 58.839 58.100 -0.118 0.000 1.217 450 Y CB -0.439 37.940 38.460 -0.136 0.000 1.391 450 Y HN 0.283 nan 8.280 nan 0.000 0.479 451 S N -0.290 115.488 115.700 0.130 0.000 2.556 451 S HA 0.078 4.548 4.470 0.000 0.000 0.216 451 S C 0.768 175.389 174.600 0.035 0.000 0.970 451 S CA 0.061 58.310 58.200 0.080 0.000 0.912 451 S CB -1.101 62.152 63.200 0.089 0.000 0.790 451 S HN 0.277 nan 8.310 nan 0.000 0.504 452 T N 0.815 115.375 114.554 0.009 0.000 2.856 452 T HA 0.277 4.627 4.350 0.000 0.000 0.306 452 T C -1.185 173.508 174.700 -0.012 0.000 1.062 452 T CA -1.175 60.919 62.100 -0.010 0.000 1.083 452 T CB 0.191 69.041 68.868 -0.029 0.000 0.984 452 T HN 0.005 nan 8.240 nan 0.000 0.542 453 P HA -0.052 nan 4.420 nan 0.000 0.217 453 P C 0.369 177.664 177.300 -0.009 0.000 1.148 453 P CA 0.757 63.846 63.100 -0.017 0.000 0.834 453 P CB 0.117 31.792 31.700 -0.043 0.000 0.783 454 V N -1.230 118.673 119.914 -0.018 0.000 3.049 454 V HA 0.310 4.430 4.120 0.000 0.000 0.309 454 V C 0.309 176.377 176.094 -0.042 0.000 1.148 454 V CA -0.948 61.341 62.300 -0.018 0.000 0.990 454 V CB 3.120 34.937 31.823 -0.010 0.000 1.039 454 V HN -0.117 nan 8.190 nan 0.000 0.430 455 R N 1.859 122.325 120.500 -0.055 0.000 2.603 455 R HA 0.596 4.936 4.340 0.000 0.000 0.225 455 R C -0.202 176.042 176.300 -0.093 0.000 1.300 455 R CA -1.005 55.033 56.100 -0.104 0.000 1.075 455 R CB 0.521 30.743 30.300 -0.129 0.000 1.663 455 R HN 0.559 nan 8.270 nan 0.000 0.546 456 R N 1.139 121.565 120.500 -0.124 0.000 2.523 456 R HA -0.034 4.306 4.340 0.000 0.000 0.281 456 R C -0.255 176.012 176.300 -0.055 0.000 0.969 456 R CA 0.437 56.483 56.100 -0.090 0.000 1.093 456 R CB -0.134 30.105 30.300 -0.102 0.000 0.917 456 R HN 0.292 nan 8.270 nan 0.000 0.408 457 L N 1.955 123.158 121.223 -0.034 0.000 2.357 457 L HA 0.126 4.466 4.340 0.000 0.000 0.273 457 L C 0.627 177.490 176.870 -0.012 0.000 1.080 457 L CA -0.666 54.164 54.840 -0.017 0.000 0.803 457 L CB 0.979 43.035 42.059 -0.005 0.000 1.174 457 L HN 0.500 nan 8.230 nan 0.000 0.443 458 D N 2.215 122.613 120.400 -0.004 0.000 2.398 458 D HA -0.009 4.631 4.640 0.000 0.000 0.250 458 D C 0.872 177.175 176.300 0.006 0.000 1.287 458 D CA 0.263 54.264 54.000 0.002 0.000 0.992 458 D CB 0.660 41.466 40.800 0.011 0.000 1.071 458 D HN 0.513 nan 8.370 nan 0.000 0.514 459 E N 2.120 122.320 120.200 -0.001 0.000 2.152 459 E HA -0.161 4.189 4.350 0.000 0.000 0.192 459 E C 1.738 178.335 176.600 -0.005 0.000 0.983 459 E CA 0.287 56.686 56.400 -0.003 0.000 0.818 459 E CB 0.279 29.974 29.700 -0.009 0.000 0.758 459 E HN 0.393 nan 8.360 nan 0.000 0.467 460 L N 1.628 122.847 121.223 -0.006 0.000 1.994 460 L HA -0.194 4.147 4.340 0.000 0.000 0.208 460 L C 2.400 179.264 176.870 -0.009 0.000 1.071 460 L CA 1.842 56.674 54.840 -0.014 0.000 0.745 460 L CB -0.359 41.696 42.059 -0.008 0.000 0.892 460 L HN -0.072 nan 8.230 nan 0.000 0.431 461 R N -0.424 120.096 120.500 0.033 0.000 2.105 461 R HA -0.178 4.162 4.340 0.000 0.000 0.239 461 R C 2.024 178.361 176.300 0.062 0.000 1.135 461 R CA 1.425 57.580 56.100 0.092 0.000 0.967 461 R CB -0.412 29.951 30.300 0.105 0.000 0.861 461 R HN 0.563 nan 8.270 nan 0.000 0.442 462 A N 0.873 123.711 122.820 0.031 0.000 1.969 462 A HA -0.119 4.201 4.320 0.000 0.000 0.218 462 A C 1.716 179.302 177.584 0.004 0.000 1.169 462 A CA 1.314 53.365 52.037 0.024 0.000 0.635 462 A CB -0.301 18.710 19.000 0.019 0.000 0.810 462 A HN 0.408 nan 8.150 nan 0.000 0.445 463 N N -0.795 117.892 118.700 -0.021 0.000 2.368 463 N HA -0.021 4.719 4.740 0.000 0.000 0.178 463 N C 1.295 176.752 175.510 -0.089 0.000 1.021 463 N CA 0.706 53.731 53.050 -0.042 0.000 0.875 463 N CB -0.045 38.417 38.487 -0.041 0.000 1.020 463 N HN 0.238 nan 8.380 nan 0.000 0.433 464 K N 0.432 120.732 120.400 -0.166 0.000 2.243 464 K HA 0.058 4.378 4.320 0.000 0.000 0.201 464 K C 0.091 176.388 176.600 -0.505 0.000 1.051 464 K CA 0.772 56.846 56.287 -0.355 0.000 0.970 464 K CB 0.081 32.288 32.500 -0.489 0.000 0.755 464 K HN 0.295 nan 8.250 nan 0.000 0.465 465 H N 0.753 119.820 119.070 -0.005 0.000 2.535 465 H HA 0.228 4.784 4.556 0.000 0.000 0.232 465 H C -2.359 172.966 175.328 -0.006 0.000 1.405 465 H CA -2.146 53.898 56.048 -0.007 0.000 1.224 465 H CB 0.382 30.139 29.762 -0.009 0.000 1.763 465 H HN 0.044 nan 8.280 nan 0.000 0.529 466 P HA 0.088 nan 4.420 nan 0.000 0.268 466 P C 0.005 177.330 177.300 0.042 0.000 1.204 466 P CA -0.133 62.993 63.100 0.043 0.000 0.768 466 P CB 1.640 33.353 31.700 0.021 0.000 0.842 467 K N 3.705 124.125 120.400 0.032 0.000 2.527 467 K HA 0.202 4.522 4.320 0.000 0.000 0.240 467 K C 0.424 177.036 176.600 0.021 0.000 0.989 467 K CA -0.641 55.655 56.287 0.015 0.000 0.985 467 K CB 0.487 32.986 32.500 -0.002 0.000 1.221 467 K HN 0.169 nan 8.250 nan 0.000 0.458 468 L N 2.044 123.282 121.223 0.024 0.000 2.509 468 L HA 0.072 4.412 4.340 0.000 0.000 0.222 468 L C 1.085 177.982 176.870 0.046 0.000 1.123 468 L CA 0.761 55.623 54.840 0.037 0.000 0.856 468 L CB -1.082 40.999 42.059 0.037 0.000 0.985 468 L HN 0.752 nan 8.230 nan 0.000 0.456 469 T N -6.755 107.816 114.554 0.028 0.000 2.816 469 T HA 0.253 4.603 4.350 0.000 0.000 0.299 469 T C 0.574 175.246 174.700 -0.048 0.000 1.230 469 T CA -0.521 61.596 62.100 0.029 0.000 1.007 469 T CB 1.211 70.115 68.868 0.059 0.000 1.289 469 T HN -0.072 nan 8.240 nan 0.000 0.508 470 Y N 0.627 120.745 120.300 -0.303 0.000 2.293 470 Y HA 0.245 4.795 4.550 0.000 0.000 0.291 470 Y C 0.780 176.305 175.900 -0.626 0.000 1.137 470 Y CA 0.714 58.477 58.100 -0.562 0.000 1.202 470 Y CB -0.108 37.694 38.460 -1.096 0.000 0.990 470 Y HN 0.602 nan 8.280 nan 0.000 0.537 471 F N 0.936 120.774 119.950 -0.187 0.000 2.986 471 F HA 0.202 4.729 4.527 0.000 0.000 0.297 471 F C 0.656 176.378 175.800 -0.130 0.000 1.210 471 F CA -1.089 56.801 58.000 -0.184 0.000 1.346 471 F CB -0.912 38.022 39.000 -0.110 0.000 1.007 471 F HN -0.049 nan 8.300 nan 0.000 0.512 472 D N 0.000 120.377 120.400 -0.039 0.000 6.856 472 D HA 0.000 4.640 4.640 0.000 0.000 0.175 472 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 472 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 472 D HN 0.000 nan 8.370 nan 0.000 0.683