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 2eer_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAMRLVEIG KPLKLEDIPI PKPKGSQVLI KIEAAGVCHS DVHMRQGRFG DATA SEQUENCE NLRIVEDLGV KLPVTLGHEI AGRIEEVGDE VVGYSKGDLV AVNPWEGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NYDGAYAEYV LVPHYKYLYK LRRLSAVEAA DATA SEQUENCE PLTCSGVTTY RAVRKASLDP SKTLVVIGAG GGLGTMAIQI AKAVSGATII DATA SEQUENCE GVDVREEALE AAKRAGADYV INASSQDPVS EIRRITQGKG ADAVIDLNNS DATA SEQUENCE EKTLSIYPYV LAKQGKYVMV GLFGADLKYH APLITLNEVQ FIGSLVGNQS DATA SEQUENCE DFLGIMSLAE AGKVKPMVTK TMKLEEANEA IDNLENFKAV GRQVLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.729 32.600 0.214 0.000 1.302 2 R N 1.196 121.732 120.500 0.060 0.000 2.594 2 R HA 0.797 5.137 4.340 0.001 0.000 0.272 2 R C -0.539 175.789 176.300 0.047 0.000 1.074 2 R CA 0.271 56.394 56.100 0.037 0.000 1.105 2 R CB 1.186 31.496 30.300 0.016 0.000 1.008 2 R HN 0.814 nan 8.270 nan 0.000 0.472 3 A N 3.161 126.008 122.820 0.044 0.000 2.532 3 A HA 0.335 4.655 4.320 0.001 0.000 0.296 3 A C -1.089 176.531 177.584 0.060 0.000 1.058 3 A CA -0.855 51.221 52.037 0.064 0.000 0.729 3 A CB 1.429 20.472 19.000 0.071 0.000 1.285 3 A HN 0.433 nan 8.150 nan 0.000 0.396 4 M N 2.888 122.538 119.600 0.084 0.000 2.077 4 M HA 0.383 4.864 4.480 0.001 0.000 0.348 4 M C 0.108 176.482 176.300 0.125 0.000 1.252 4 M CA 0.323 55.665 55.300 0.070 0.000 1.096 4 M CB 0.200 32.805 32.600 0.008 0.000 1.568 4 M HN 0.739 nan 8.290 nan 0.000 0.456 5 R N 1.973 122.523 120.500 0.083 0.000 2.803 5 R HA 0.642 4.983 4.340 0.001 0.000 0.276 5 R C -0.869 175.473 176.300 0.071 0.000 0.978 5 R CA -1.194 54.957 56.100 0.085 0.000 0.939 5 R CB 1.821 32.156 30.300 0.059 0.000 1.179 5 R HN 0.412 nan 8.270 nan 0.000 0.472 6 L N 3.302 124.570 121.223 0.075 0.000 2.334 6 L HA 0.083 4.424 4.340 0.001 0.000 0.286 6 L C 0.707 177.601 176.870 0.040 0.000 1.108 6 L CA 0.168 55.044 54.840 0.060 0.000 0.875 6 L CB 1.091 43.194 42.059 0.073 0.000 1.246 6 L HN 0.731 nan 8.230 nan 0.000 0.439 7 V N 0.852 120.783 119.914 0.029 0.000 2.949 7 V HA 0.357 4.477 4.120 0.001 0.000 0.245 7 V C 0.608 176.711 176.094 0.014 0.000 1.086 7 V CA 0.223 62.535 62.300 0.019 0.000 1.097 7 V CB -0.288 31.544 31.823 0.015 0.000 0.762 7 V HN 0.705 nan 8.190 nan 0.000 0.470 8 E N 0.863 121.071 120.200 0.012 0.000 2.260 8 E HA 0.442 4.792 4.350 0.001 0.000 0.266 8 E C -1.131 175.473 176.600 0.007 0.000 0.887 8 E CA -0.820 55.584 56.400 0.008 0.000 0.777 8 E CB 2.220 31.922 29.700 0.003 0.000 1.205 8 E HN 0.159 nan 8.360 nan 0.000 0.414 9 I N 2.164 122.738 120.570 0.006 0.000 2.775 9 I HA -0.039 4.132 4.170 0.001 0.000 0.290 9 I C 1.607 177.722 176.117 -0.004 0.000 1.203 9 I CA 1.521 62.822 61.300 0.002 0.000 1.433 9 I CB -0.070 37.931 38.000 0.002 0.000 1.354 9 I HN 1.022 nan 8.210 nan 0.000 0.579 10 G N 5.528 114.322 108.800 -0.009 0.000 2.234 10 G HA2 -0.222 3.739 3.960 0.001 0.000 0.260 10 G HA3 -0.222 3.739 3.960 0.001 0.000 0.260 10 G C 0.391 175.282 174.900 -0.015 0.000 0.987 10 G CA -0.113 44.979 45.100 -0.014 0.000 0.625 10 G HN 0.498 nan 8.290 nan 0.000 0.532 11 K N 0.785 121.179 120.400 -0.010 0.000 2.208 11 K HA 0.587 4.908 4.320 0.001 0.000 0.247 11 K C -2.457 174.137 176.600 -0.011 0.000 0.953 11 K CA -2.192 54.088 56.287 -0.011 0.000 0.837 11 K CB 1.341 33.837 32.500 -0.007 0.000 1.131 11 K HN -0.004 nan 8.250 nan 0.000 0.431 12 P HA 0.000 nan 4.420 nan 0.000 0.269 12 P C -0.173 177.122 177.300 -0.008 0.000 1.205 12 P CA 0.003 63.092 63.100 -0.020 0.000 0.780 12 P CB 0.376 32.061 31.700 -0.026 0.000 0.858 13 L N 1.176 122.395 121.223 -0.007 0.000 2.456 13 L HA 0.158 4.498 4.340 0.001 0.000 0.272 13 L C 0.881 177.751 176.870 -0.000 0.000 1.189 13 L CA -0.031 54.815 54.840 0.011 0.000 0.846 13 L CB 0.025 42.096 42.059 0.020 0.000 1.111 13 L HN 0.280 nan 8.230 nan 0.000 0.475 14 K N 3.091 123.497 120.400 0.011 0.000 2.213 14 K HA 0.347 4.668 4.320 0.001 0.000 0.270 14 K C -0.863 175.742 176.600 0.008 0.000 1.002 14 K CA -0.622 55.668 56.287 0.005 0.000 0.868 14 K CB 1.198 33.703 32.500 0.008 0.000 1.093 14 K HN 0.307 nan 8.250 nan 0.000 0.454 15 L N 3.454 124.676 121.223 -0.001 0.000 2.477 15 L HA 0.264 4.605 4.340 0.001 0.000 0.272 15 L C -0.396 176.480 176.870 0.009 0.000 1.157 15 L CA 0.974 55.815 54.840 0.001 0.000 0.889 15 L CB -0.006 42.048 42.059 -0.008 0.000 1.158 15 L HN 0.818 nan 8.230 nan 0.000 0.473 16 E N 2.579 122.790 120.200 0.018 0.000 2.369 16 E HA 0.364 4.714 4.350 0.001 0.000 0.270 16 E C -1.740 174.875 176.600 0.025 0.000 0.909 16 E CA -0.814 55.599 56.400 0.020 0.000 0.775 16 E CB 1.681 31.395 29.700 0.023 0.000 1.270 16 E HN 0.646 nan 8.360 nan 0.000 0.445 17 D N 3.060 123.474 120.400 0.023 0.000 2.453 17 D HA 0.337 4.977 4.640 0.001 0.000 0.238 17 D C -0.791 175.526 176.300 0.028 0.000 1.088 17 D CA -0.460 53.557 54.000 0.028 0.000 0.854 17 D CB 0.463 41.277 40.800 0.023 0.000 1.076 17 D HN 0.468 nan 8.370 nan 0.000 0.533 18 I N -0.218 120.374 120.570 0.036 0.000 2.957 18 I HA 0.752 4.923 4.170 0.001 0.000 0.310 18 I C -2.480 173.657 176.117 0.034 0.000 1.063 18 I CA -2.944 58.375 61.300 0.031 0.000 1.033 18 I CB 1.787 39.806 38.000 0.032 0.000 1.230 18 I HN 0.079 nan 8.210 nan 0.000 0.447 19 P HA 0.215 nan 4.420 nan 0.000 0.267 19 P C -0.693 176.613 177.300 0.009 0.000 1.200 19 P CA 0.175 63.281 63.100 0.009 0.000 0.772 19 P CB 0.446 32.146 31.700 0.001 0.000 0.855 20 I N 4.354 124.911 120.570 -0.021 0.000 2.352 20 I HA 0.170 4.341 4.170 0.001 0.000 0.290 20 I C -1.728 174.344 176.117 -0.075 0.000 1.036 20 I CA -2.006 59.254 61.300 -0.067 0.000 1.336 20 I CB 0.448 38.320 38.000 -0.213 0.000 1.407 20 I HN 0.222 nan 8.210 nan 0.000 0.497 21 P HA -0.006 nan 4.420 nan 0.000 0.266 21 P C -0.771 176.496 177.300 -0.055 0.000 1.193 21 P CA -0.156 62.929 63.100 -0.026 0.000 0.770 21 P CB 0.458 32.164 31.700 0.010 0.000 0.836 22 K N 4.219 124.599 120.400 -0.033 0.000 2.367 22 K HA 0.358 4.679 4.320 0.001 0.000 0.263 22 K C -2.522 174.068 176.600 -0.016 0.000 1.000 22 K CA -2.467 53.798 56.287 -0.036 0.000 0.891 22 K CB 0.350 32.832 32.500 -0.030 0.000 1.117 22 K HN 0.221 nan 8.250 nan 0.000 0.443 23 P HA 0.205 nan 4.420 nan 0.000 0.275 23 P C -1.121 176.179 177.300 -0.000 0.000 1.227 23 P CA -0.283 62.816 63.100 -0.002 0.000 0.781 23 P CB 1.098 32.797 31.700 -0.002 0.000 0.906 24 K N 0.816 121.221 120.400 0.008 0.000 2.480 24 K HA 0.552 4.872 4.320 0.001 0.000 0.258 24 K C 0.587 177.195 176.600 0.013 0.000 0.990 24 K CA -0.460 55.833 56.287 0.009 0.000 0.857 24 K CB 1.889 34.395 32.500 0.011 0.000 1.384 24 K HN 0.662 nan 8.250 nan 0.000 0.446 25 G N 1.102 109.910 108.800 0.013 0.000 2.634 25 G HA2 -0.395 3.566 3.960 0.001 0.000 0.318 25 G HA3 -0.395 3.566 3.960 0.001 0.000 0.318 25 G C 0.658 175.568 174.900 0.017 0.000 1.207 25 G CA 0.925 46.036 45.100 0.018 0.000 0.987 25 G HN 0.778 nan 8.290 nan 0.000 0.547 26 S N 0.738 116.437 115.700 -0.002 0.000 2.557 26 S HA 0.397 4.867 4.470 0.001 0.000 0.223 26 S C 0.781 175.370 174.600 -0.019 0.000 0.969 26 S CA 0.791 58.982 58.200 -0.015 0.000 0.927 26 S CB 0.264 63.273 63.200 -0.319 0.000 0.806 26 S HN 0.789 nan 8.310 nan 0.000 0.489 27 Q N 0.887 120.687 119.800 0.000 0.000 2.417 27 Q HA 0.553 4.894 4.340 0.001 0.000 0.241 27 Q C -0.921 175.093 176.000 0.024 0.000 1.008 27 Q CA -0.352 55.461 55.803 0.018 0.000 0.901 27 Q CB 1.193 29.945 28.738 0.023 0.000 1.259 27 Q HN 0.213 nan 8.270 nan 0.000 0.489 28 V N 1.909 121.836 119.914 0.022 0.000 2.760 28 V HA 0.297 4.418 4.120 0.001 0.000 0.309 28 V C -1.190 174.914 176.094 0.016 0.000 1.077 28 V CA -0.877 61.428 62.300 0.009 0.000 0.910 28 V CB 1.871 33.683 31.823 -0.017 0.000 1.008 28 V HN 0.535 nan 8.190 nan 0.000 0.424 29 L N 5.772 127.008 121.223 0.021 0.000 2.272 29 L HA 0.614 4.954 4.340 0.001 0.000 0.289 29 L C -0.661 176.261 176.870 0.086 0.000 1.032 29 L CA 0.146 55.013 54.840 0.045 0.000 0.810 29 L CB 0.838 42.902 42.059 0.008 0.000 1.205 29 L HN 0.423 nan 8.230 nan 0.000 0.422 30 I N 4.736 125.373 120.570 0.112 0.000 2.377 30 I HA 0.316 4.487 4.170 0.001 0.000 0.293 30 I C 0.114 176.335 176.117 0.173 0.000 0.987 30 I CA -0.583 60.784 61.300 0.112 0.000 1.185 30 I CB 1.482 39.514 38.000 0.054 0.000 1.341 30 I HN 0.628 nan 8.210 nan 0.000 0.455 31 K N 6.541 127.021 120.400 0.133 0.000 2.267 31 K HA 0.316 4.637 4.320 0.001 0.000 0.282 31 K C -0.354 176.191 176.600 -0.092 0.000 1.078 31 K CA -0.672 55.592 56.287 -0.038 0.000 0.903 31 K CB 0.580 33.074 32.500 -0.009 0.000 1.111 31 K HN 0.360 nan 8.250 nan 0.000 0.475 32 I N 4.445 124.929 120.570 -0.142 0.000 2.668 32 I HA -0.076 4.094 4.170 0.001 0.000 0.285 32 I C 1.029 177.101 176.117 -0.075 0.000 1.168 32 I CA 0.949 62.203 61.300 -0.077 0.000 1.424 32 I CB 0.681 38.642 38.000 -0.065 0.000 1.377 32 I HN 0.847 nan 8.210 nan 0.000 0.560 33 E N 3.952 124.133 120.200 -0.032 0.000 2.465 33 E HA 0.380 4.731 4.350 0.001 0.000 0.209 33 E C -0.057 176.538 176.600 -0.007 0.000 0.951 33 E CA -0.001 56.386 56.400 -0.023 0.000 0.997 33 E CB 1.014 30.709 29.700 -0.009 0.000 1.025 33 E HN 0.734 nan 8.360 nan 0.000 0.500 34 A N 0.881 123.704 122.820 0.004 0.000 2.513 34 A HA 0.721 5.041 4.320 0.001 0.000 0.296 34 A C -1.567 176.035 177.584 0.030 0.000 1.052 34 A CA -0.369 51.678 52.037 0.017 0.000 0.714 34 A CB 1.615 20.627 19.000 0.019 0.000 1.279 34 A HN 0.041 nan 8.150 nan 0.000 0.397 35 A N 1.622 124.474 122.820 0.054 0.000 2.411 35 A HA 0.744 5.065 4.320 0.001 0.000 0.285 35 A C 0.370 178.021 177.584 0.112 0.000 1.129 35 A CA 0.127 52.218 52.037 0.090 0.000 0.736 35 A CB 0.624 19.746 19.000 0.203 0.000 1.186 35 A HN 2.106 nan 8.150 nan 0.000 0.445 36 G N 0.406 109.239 108.800 0.055 0.000 2.527 36 G HA2 0.475 4.435 3.960 0.001 0.000 0.248 36 G HA3 0.475 4.435 3.960 0.001 0.000 0.248 36 G C -0.411 174.535 174.900 0.077 0.000 1.231 36 G CA -0.175 44.956 45.100 0.052 0.000 0.838 36 G HN 0.891 nan 8.290 nan 0.000 0.570 37 V N 1.264 121.225 119.914 0.079 0.000 2.328 37 V HA 0.284 4.404 4.120 0.001 0.000 0.278 37 V C 0.235 176.370 176.094 0.069 0.000 1.021 37 V CA -0.915 61.447 62.300 0.102 0.000 0.838 37 V CB 0.765 32.622 31.823 0.057 0.000 0.999 37 V HN 0.891 nan 8.190 nan 0.000 0.447 38 C N 4.011 123.346 119.300 0.059 0.000 2.366 38 C HA 0.434 4.895 4.460 0.001 0.000 0.345 38 C C 1.930 177.041 174.990 0.201 0.000 1.209 38 C CA -0.265 58.849 59.018 0.160 0.000 2.050 38 C CB 0.684 28.584 27.740 0.267 0.000 2.359 38 C HN 1.071 nan 8.230 nan 0.000 0.527 39 H N 1.594 120.751 119.070 0.144 0.000 2.489 39 H HA -0.082 4.475 4.556 0.001 0.000 0.295 39 H C 2.043 177.377 175.328 0.009 0.000 1.082 39 H CA 2.053 58.140 56.048 0.065 0.000 1.295 39 H CB 0.515 30.370 29.762 0.156 0.000 1.380 39 H HN 0.752 nan 8.280 nan 0.000 0.548 40 S N -0.063 115.886 115.700 0.416 0.000 2.419 40 S HA -0.153 4.318 4.470 0.001 0.000 0.235 40 S C 1.319 176.145 174.600 0.376 0.000 1.019 40 S CA 1.332 59.849 58.200 0.528 0.000 0.982 40 S CB -0.096 63.450 63.200 0.576 0.000 0.789 40 S HN 0.566 nan 8.310 nan 0.000 0.490 41 D N 0.662 121.232 120.400 0.283 0.000 2.348 41 D HA 0.018 4.659 4.640 0.001 0.000 0.216 41 D C 1.788 178.106 176.300 0.030 0.000 0.970 41 D CA 0.351 54.468 54.000 0.195 0.000 0.889 41 D CB -0.064 40.867 40.800 0.217 0.000 0.912 41 D HN 0.245 nan 8.370 nan 0.000 0.524 42 V N 1.316 121.163 119.914 -0.112 0.000 2.323 42 V HA -0.204 3.917 4.120 0.001 0.000 0.244 42 V C 2.229 178.225 176.094 -0.164 0.000 1.041 42 V CA 1.367 63.530 62.300 -0.229 0.000 1.025 42 V CB -0.440 31.104 31.823 -0.466 0.000 0.656 42 V HN 0.249 nan 8.190 nan 0.000 0.451 43 H N -0.879 118.170 119.070 -0.035 0.000 2.319 43 H HA -0.109 4.448 4.556 0.001 0.000 0.299 43 H C 2.376 177.476 175.328 -0.380 0.000 1.092 43 H CA 1.563 57.432 56.048 -0.299 0.000 1.302 43 H CB -0.454 28.947 29.762 -0.602 0.000 1.373 43 H HN 0.256 nan 8.280 nan 0.000 0.497 44 M N 0.277 119.807 119.600 -0.116 0.000 2.080 44 M HA -0.155 4.325 4.480 0.001 0.000 0.260 44 M C 2.433 178.724 176.300 -0.016 0.000 1.068 44 M CA 1.212 56.490 55.300 -0.037 0.000 1.109 44 M CB -0.842 31.840 32.600 0.136 0.000 1.342 44 M HN 0.186 nan 8.290 nan 0.000 0.405 45 R N 0.104 120.601 120.500 -0.005 0.000 2.081 45 R HA -0.159 4.182 4.340 0.001 0.000 0.235 45 R C 2.096 178.380 176.300 -0.027 0.000 1.131 45 R CA 1.453 57.549 56.100 -0.007 0.000 0.960 45 R CB -0.054 30.235 30.300 -0.017 0.000 0.856 45 R HN 0.502 nan 8.270 nan 0.000 0.436 46 Q N -1.291 118.482 119.800 -0.045 0.000 2.364 46 Q HA 0.001 4.341 4.340 0.001 0.000 0.207 46 Q C 0.856 176.828 176.000 -0.046 0.000 0.970 46 Q CA 0.860 56.639 55.803 -0.041 0.000 0.888 46 Q CB 0.451 29.171 28.738 -0.031 0.000 0.951 46 Q HN 0.672 nan 8.270 nan 0.000 0.469 47 G N 1.578 110.339 108.800 -0.065 0.000 2.141 47 G HA2 -0.288 3.673 3.960 0.001 0.000 0.242 47 G HA3 -0.288 3.673 3.960 0.001 0.000 0.242 47 G C -0.043 174.811 174.900 -0.076 0.000 0.982 47 G CA 0.302 45.372 45.100 -0.050 0.000 0.662 47 G HN 0.407 nan 8.290 nan 0.000 0.527 48 R N -2.207 118.189 120.500 -0.173 0.000 2.709 48 R HA 0.667 5.008 4.340 0.001 0.000 0.270 48 R C -1.819 174.260 176.300 -0.370 0.000 1.038 48 R CA -1.195 54.807 56.100 -0.164 0.000 0.872 48 R CB 0.468 30.739 30.300 -0.048 0.000 1.259 48 R HN 0.218 nan 8.270 nan 0.000 0.473 49 F N 1.474 121.424 119.950 -0.001 0.000 2.430 49 F HA 0.551 5.079 4.527 0.001 0.000 0.362 49 F C 1.159 176.920 175.800 -0.065 0.000 1.103 49 F CA 0.736 58.681 58.000 -0.091 0.000 1.045 49 F CB 1.615 40.591 39.000 -0.041 0.000 1.276 49 F HN 1.080 nan 8.300 nan 0.000 0.444 50 G N 3.363 112.188 108.800 0.041 0.000 2.561 50 G HA2 -0.371 3.589 3.960 0.001 0.000 0.289 50 G HA3 -0.371 3.589 3.960 0.001 0.000 0.289 50 G C 0.986 175.912 174.900 0.044 0.000 1.169 50 G CA 0.425 45.555 45.100 0.050 0.000 0.980 50 G HN 0.493 nan 8.290 nan 0.000 0.550 51 N N 0.806 119.535 118.700 0.049 0.000 2.422 51 N HA 0.097 4.837 4.740 0.001 0.000 0.181 51 N C 0.994 176.532 175.510 0.047 0.000 1.080 51 N CA 0.356 53.429 53.050 0.039 0.000 0.893 51 N CB 0.029 38.534 38.487 0.031 0.000 0.973 51 N HN 0.528 nan 8.380 nan 0.000 0.456 52 L N 2.173 123.441 121.223 0.075 0.000 2.385 52 L HA 0.189 4.529 4.340 0.001 0.000 0.281 52 L C 0.472 177.402 176.870 0.100 0.000 1.106 52 L CA -0.164 54.732 54.840 0.093 0.000 0.856 52 L CB 0.240 42.376 42.059 0.129 0.000 1.186 52 L HN -0.218 nan 8.230 nan 0.000 0.453 53 R N 3.591 124.131 120.500 0.066 0.000 2.347 53 R HA 0.128 4.469 4.340 0.001 0.000 0.304 53 R C 1.541 177.888 176.300 0.078 0.000 1.072 53 R CA -0.267 55.864 56.100 0.052 0.000 0.980 53 R CB 0.941 31.260 30.300 0.031 0.000 0.986 53 R HN 0.723 nan 8.270 nan 0.000 0.448 54 I N 0.314 120.935 120.570 0.086 0.000 2.335 54 I HA -0.225 3.946 4.170 0.001 0.000 0.251 54 I C 1.144 177.307 176.117 0.077 0.000 1.129 54 I CA 1.315 62.689 61.300 0.124 0.000 1.402 54 I CB -0.158 37.923 38.000 0.135 0.000 1.069 54 I HN 0.279 nan 8.210 nan 0.000 0.424 55 V N 1.496 121.439 119.914 0.048 0.000 2.284 55 V HA -0.122 3.999 4.120 0.001 0.000 0.236 55 V C 2.582 178.688 176.094 0.021 0.000 1.044 55 V CA 1.863 64.181 62.300 0.030 0.000 1.019 55 V CB -0.701 31.134 31.823 0.020 0.000 0.657 55 V HN 0.291 nan 8.190 nan 0.000 0.465 56 E N 0.723 120.935 120.200 0.019 0.000 2.058 56 E HA -0.200 4.150 4.350 0.001 0.000 0.194 56 E C 1.897 178.505 176.600 0.013 0.000 0.997 56 E CA 1.818 58.225 56.400 0.013 0.000 0.801 56 E CB -0.299 29.408 29.700 0.012 0.000 0.746 56 E HN 0.608 nan 8.360 nan 0.000 0.450 57 D N -0.475 119.939 120.400 0.023 0.000 2.202 57 D HA 0.024 4.665 4.640 0.001 0.000 0.214 57 D C 1.871 178.180 176.300 0.016 0.000 0.967 57 D CA 0.630 54.643 54.000 0.021 0.000 0.871 57 D CB -0.019 40.801 40.800 0.034 0.000 1.020 57 D HN 0.154 nan 8.370 nan 0.000 0.474 58 L N 0.080 121.324 121.223 0.035 0.000 2.554 58 L HA 0.202 4.542 4.340 0.001 0.000 0.226 58 L C 1.272 178.136 176.870 -0.010 0.000 1.137 58 L CA 0.377 55.227 54.840 0.017 0.000 0.863 58 L CB -0.192 41.913 42.059 0.076 0.000 0.985 58 L HN 0.103 nan 8.230 nan 0.000 0.451 59 G N 0.783 109.583 108.800 0.001 0.000 2.176 59 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 59 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 59 G C 0.160 175.057 174.900 -0.005 0.000 1.024 59 G CA 0.050 45.143 45.100 -0.011 0.000 0.755 59 G HN 0.122 nan 8.290 nan 0.000 0.507 60 V N 0.412 120.338 119.914 0.020 0.000 2.555 60 V HA 0.318 4.438 4.120 0.001 0.000 0.286 60 V C 0.821 176.922 176.094 0.012 0.000 1.044 60 V CA 0.189 62.507 62.300 0.030 0.000 1.026 60 V CB 1.425 33.292 31.823 0.073 0.000 0.981 60 V HN 0.318 nan 8.190 nan 0.000 0.480 61 K N 5.646 126.042 120.400 -0.008 0.000 2.293 61 K HA 0.543 4.863 4.320 0.001 0.000 0.267 61 K C -0.809 175.782 176.600 -0.015 0.000 1.010 61 K CA -0.402 55.873 56.287 -0.020 0.000 0.875 61 K CB 1.276 33.747 32.500 -0.048 0.000 1.106 61 K HN 0.521 nan 8.250 nan 0.000 0.450 62 L N 4.635 125.856 121.223 -0.004 0.000 2.399 62 L HA 0.426 4.767 4.340 0.001 0.000 0.266 62 L C -1.483 175.383 176.870 -0.007 0.000 1.114 62 L CA -1.883 52.958 54.840 0.003 0.000 0.804 62 L CB 0.315 42.380 42.059 0.011 0.000 1.146 62 L HN 0.486 nan 8.230 nan 0.000 0.451 63 P HA 0.361 nan 4.420 nan 0.000 0.279 63 P C -1.294 176.010 177.300 0.007 0.000 1.252 63 P CA -0.369 62.736 63.100 0.008 0.000 0.811 63 P CB 2.524 34.230 31.700 0.011 0.000 1.035 64 V N 0.527 120.457 119.914 0.027 0.000 2.851 64 V HA 0.288 4.408 4.120 0.001 0.000 0.307 64 V C -0.643 175.487 176.094 0.060 0.000 1.129 64 V CA -0.399 61.921 62.300 0.033 0.000 0.932 64 V CB 2.347 34.193 31.823 0.039 0.000 1.024 64 V HN 0.689 nan 8.190 nan 0.000 0.426 65 T N 7.659 122.249 114.554 0.060 0.000 2.814 65 T HA 0.466 4.816 4.350 0.001 0.000 0.297 65 T C 0.248 174.980 174.700 0.053 0.000 0.956 65 T CA 0.032 62.179 62.100 0.079 0.000 1.123 65 T CB 0.407 69.319 68.868 0.073 0.000 0.902 65 T HN 0.507 nan 8.240 nan 0.000 0.528 66 L N 1.698 122.962 121.223 0.067 0.000 2.567 66 L HA 0.684 5.025 4.340 0.001 0.000 0.238 66 L C 1.045 177.525 176.870 -0.649 0.000 1.168 66 L CA -0.705 54.077 54.840 -0.097 0.000 0.817 66 L CB 0.220 42.318 42.059 0.065 0.000 1.409 66 L HN 0.924 nan 8.230 nan 0.000 0.502 67 G N 0.423 108.661 108.800 -0.936 0.000 3.017 67 G HA2 -0.100 3.860 3.960 0.001 0.000 0.680 67 G HA3 -0.100 3.860 3.960 0.001 0.000 0.680 67 G C -0.255 174.353 174.900 -0.485 0.000 1.179 67 G CA -0.261 44.122 45.100 -1.195 0.000 1.142 67 G HN 0.942 nan 8.290 nan 0.000 0.489 68 H N 0.106 119.014 119.070 -0.270 0.000 2.528 68 H HA 0.335 4.892 4.556 0.001 0.000 0.282 68 H C -0.113 175.118 175.328 -0.160 0.000 1.097 68 H CA 0.083 55.984 56.048 -0.245 0.000 1.121 68 H CB 1.010 30.656 29.762 -0.194 0.000 1.590 68 H HN 0.545 nan 8.280 nan 0.000 0.553 69 E N 2.147 122.243 120.200 -0.173 0.000 2.149 69 E HA 0.426 4.777 4.350 0.001 0.000 0.255 69 E C -0.651 175.918 176.600 -0.051 0.000 0.888 69 E CA -0.405 55.967 56.400 -0.046 0.000 0.742 69 E CB 1.981 31.670 29.700 -0.017 0.000 1.164 69 E HN 0.321 nan 8.360 nan 0.000 0.422 70 I N 1.742 122.288 120.570 -0.039 0.000 2.474 70 I HA 0.721 4.892 4.170 0.001 0.000 0.294 70 I C -0.291 175.840 176.117 0.024 0.000 1.005 70 I CA -0.886 60.398 61.300 -0.027 0.000 1.113 70 I CB 1.928 39.884 38.000 -0.072 0.000 1.289 70 I HN 0.408 nan 8.210 nan 0.000 0.436 71 A N 3.913 126.749 122.820 0.026 0.000 2.540 71 A HA 0.945 5.265 4.320 0.001 0.000 0.297 71 A C -0.510 177.093 177.584 0.031 0.000 1.056 71 A CA -0.109 51.956 52.037 0.046 0.000 0.700 71 A CB 1.747 20.778 19.000 0.051 0.000 1.280 71 A HN 1.012 nan 8.150 nan 0.000 0.398 72 G N 0.669 109.493 108.800 0.040 0.000 2.348 72 G HA2 0.563 4.523 3.960 0.001 0.000 0.296 72 G HA3 0.563 4.523 3.960 0.001 0.000 0.296 72 G C -1.588 173.337 174.900 0.041 0.000 1.258 72 G CA -0.839 44.277 45.100 0.027 0.000 0.868 72 G HN 0.751 nan 8.290 nan 0.000 0.488 73 R N -0.443 120.080 120.500 0.038 0.000 2.637 73 R HA 0.552 4.892 4.340 0.001 0.000 0.291 73 R C -0.099 176.240 176.300 0.065 0.000 0.963 73 R CA -0.836 55.295 56.100 0.052 0.000 0.901 73 R CB 2.222 32.549 30.300 0.046 0.000 1.160 73 R HN 0.431 nan 8.270 nan 0.000 0.457 74 I N 2.301 122.911 120.570 0.066 0.000 2.683 74 I HA -0.121 4.049 4.170 0.001 0.000 0.286 74 I C 1.302 177.466 176.117 0.077 0.000 1.175 74 I CA 0.648 61.986 61.300 0.064 0.000 1.429 74 I CB 0.670 38.705 38.000 0.060 0.000 1.371 74 I HN 0.747 nan 8.210 nan 0.000 0.569 75 E N 4.844 125.100 120.200 0.092 0.000 2.290 75 E HA 0.141 4.492 4.350 0.001 0.000 0.199 75 E C 0.014 176.641 176.600 0.045 0.000 0.912 75 E CA 0.601 57.063 56.400 0.103 0.000 0.924 75 E CB 0.600 30.417 29.700 0.195 0.000 0.901 75 E HN 0.637 nan 8.360 nan 0.000 0.487 76 E N -0.411 119.805 120.200 0.027 0.000 2.375 76 E HA 0.417 4.768 4.350 0.001 0.000 0.280 76 E C -1.622 174.980 176.600 0.002 0.000 0.972 76 E CA -0.741 55.661 56.400 0.002 0.000 0.782 76 E CB 1.993 31.678 29.700 -0.025 0.000 1.229 76 E HN 0.009 nan 8.360 nan 0.000 0.439 77 V N -0.002 119.909 119.914 -0.004 0.000 2.914 77 V HA 0.906 5.026 4.120 0.001 0.000 0.314 77 V C 0.382 176.469 176.094 -0.013 0.000 1.084 77 V CA -0.270 62.025 62.300 -0.009 0.000 0.963 77 V CB 1.460 33.274 31.823 -0.015 0.000 1.025 77 V HN 0.696 nan 8.190 nan 0.000 0.432 78 G N 0.826 109.620 108.800 -0.009 0.000 2.634 78 G HA2 0.261 4.222 3.960 0.001 0.000 0.255 78 G HA3 0.261 4.222 3.960 0.001 0.000 0.255 78 G C 0.254 175.145 174.900 -0.016 0.000 1.205 78 G CA 0.005 45.100 45.100 -0.007 0.000 0.884 78 G HN 0.858 nan 8.290 nan 0.000 0.549 79 D N -0.178 120.216 120.400 -0.010 0.000 2.309 79 D HA -0.074 4.567 4.640 0.001 0.000 0.212 79 D C 1.737 178.027 176.300 -0.017 0.000 0.968 79 D CA 1.027 55.019 54.000 -0.013 0.000 0.882 79 D CB 0.424 41.221 40.800 -0.005 0.000 0.918 79 D HN 0.664 nan 8.370 nan 0.000 0.503 80 E N 0.076 120.272 120.200 -0.007 0.000 2.481 80 E HA 0.073 4.424 4.350 0.001 0.000 0.198 80 E C 0.275 176.850 176.600 -0.041 0.000 1.027 80 E CA -0.173 56.231 56.400 0.007 0.000 0.900 80 E CB 1.153 30.883 29.700 0.051 0.000 0.993 80 E HN -0.035 nan 8.360 nan 0.000 0.482 81 V N 2.215 122.054 119.914 -0.125 0.000 2.599 81 V HA -0.004 4.117 4.120 0.001 0.000 0.300 81 V C 0.213 176.009 176.094 -0.496 0.000 1.034 81 V CA 0.255 62.291 62.300 -0.439 0.000 1.115 81 V CB 1.001 32.679 31.823 -0.242 0.000 0.934 81 V HN -0.088 nan 8.190 nan 0.000 0.485 82 V N 3.408 122.794 119.914 -0.880 0.000 2.735 82 V HA 0.795 4.916 4.120 0.001 0.000 0.310 82 V C 0.822 176.714 176.094 -0.337 0.000 1.061 82 V CA 0.276 62.323 62.300 -0.422 0.000 0.913 82 V CB 1.333 33.021 31.823 -0.226 0.000 1.005 82 V HN 1.122 nan 8.190 nan 0.000 0.428 83 G N 2.861 111.514 108.800 -0.244 0.000 2.148 83 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 83 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 83 G C -0.481 174.067 174.900 -0.586 0.000 0.981 83 G CA 0.556 45.438 45.100 -0.363 0.000 0.670 83 G HN 0.687 nan 8.290 nan 0.000 0.528 84 Y N -0.366 119.852 120.300 -0.137 0.000 2.534 84 Y HA 0.693 5.244 4.550 0.001 0.000 0.345 84 Y C 0.278 176.133 175.900 -0.074 0.000 1.031 84 Y CA -0.622 57.427 58.100 -0.085 0.000 1.022 84 Y CB 2.321 40.740 38.460 -0.067 0.000 1.292 84 Y HN 0.167 nan 8.280 nan 0.000 0.459 85 S N 1.096 116.865 115.700 0.115 0.000 2.599 85 S HA 0.399 4.870 4.470 0.001 0.000 0.287 85 S C -1.122 173.516 174.600 0.063 0.000 1.105 85 S CA -1.220 57.013 58.200 0.055 0.000 0.899 85 S CB 1.917 65.127 63.200 0.017 0.000 1.100 85 S HN 0.535 nan 8.310 nan 0.000 0.482 86 K N 0.376 120.801 120.400 0.041 0.000 2.489 86 K HA 0.317 4.637 4.320 0.001 0.000 0.278 86 K C 1.144 177.770 176.600 0.044 0.000 1.000 86 K CA 1.297 57.609 56.287 0.042 0.000 1.012 86 K CB -0.216 32.302 32.500 0.030 0.000 0.903 86 K HN 0.920 nan 8.250 nan 0.000 0.485 87 G N 3.085 111.916 108.800 0.051 0.000 2.258 87 G HA2 -0.207 3.753 3.960 0.001 0.000 0.233 87 G HA3 -0.207 3.753 3.960 0.001 0.000 0.233 87 G C -0.453 174.479 174.900 0.052 0.000 1.006 87 G CA 0.073 45.201 45.100 0.046 0.000 0.620 87 G HN 0.733 nan 8.290 nan 0.000 0.511 88 D N 0.929 121.369 120.400 0.068 0.000 2.450 88 D HA 0.335 4.976 4.640 0.001 0.000 0.247 88 D C 0.548 176.900 176.300 0.087 0.000 1.162 88 D CA -0.011 54.040 54.000 0.086 0.000 0.879 88 D CB 1.325 42.210 40.800 0.142 0.000 1.163 88 D HN 0.297 nan 8.370 nan 0.000 0.472 89 L N 4.337 125.606 121.223 0.077 0.000 2.319 89 L HA 0.281 4.622 4.340 0.001 0.000 0.280 89 L C -0.380 176.553 176.870 0.105 0.000 1.099 89 L CA -0.102 54.783 54.840 0.076 0.000 0.828 89 L CB 0.795 42.890 42.059 0.061 0.000 1.150 89 L HN 0.234 nan 8.230 nan 0.000 0.442 90 V N 2.241 122.221 119.914 0.110 0.000 3.159 90 V HA 1.001 5.122 4.120 0.001 0.000 0.308 90 V C -0.466 175.719 176.094 0.153 0.000 1.190 90 V CA -0.533 61.857 62.300 0.151 0.000 1.037 90 V CB 1.186 33.093 31.823 0.140 0.000 1.060 90 V HN 0.981 nan 8.190 nan 0.000 0.437 91 A N 1.321 124.279 122.820 0.230 0.000 2.320 91 A HA 0.939 5.259 4.320 0.001 0.000 0.334 91 A C -0.651 177.105 177.584 0.286 0.000 1.147 91 A CA -0.778 51.404 52.037 0.241 0.000 0.820 91 A CB 1.727 20.888 19.000 0.269 0.000 1.218 91 A HN 1.496 nan 8.150 nan 0.000 0.482 92 V N 2.256 122.271 119.914 0.168 0.000 2.540 92 V HA 0.288 4.408 4.120 0.001 0.000 0.302 92 V C -0.260 175.679 176.094 -0.258 0.000 1.035 92 V CA -0.928 61.372 62.300 -0.000 0.000 0.873 92 V CB 1.713 33.495 31.823 -0.069 0.000 0.992 92 V HN 0.904 nan 8.190 nan 0.000 0.428 93 N N 7.326 125.646 118.700 -0.634 0.000 2.406 93 N HA 0.275 5.016 4.740 0.001 0.000 0.251 93 N C -1.379 173.683 175.510 -0.746 0.000 1.069 93 N CA -2.031 50.402 53.050 -1.029 0.000 0.947 93 N CB 1.643 39.314 38.487 -1.361 0.000 1.111 93 N HN 0.333 nan 8.380 nan 0.000 0.497 94 P HA 0.028 nan 4.420 nan 0.000 0.235 94 P C -0.371 176.262 177.300 -1.112 0.000 1.177 94 P CA 0.429 62.904 63.100 -1.042 0.000 0.785 94 P CB -0.050 30.941 31.700 -1.181 0.000 0.885 95 W N 2.438 123.462 121.300 -0.460 0.000 1.836 95 W HA 0.307 4.967 4.660 0.001 0.000 0.449 95 W C 0.034 176.375 176.519 -0.296 0.000 0.787 95 W CA -0.776 56.278 57.345 -0.486 0.000 1.729 95 W CB -0.303 28.858 29.460 -0.499 0.000 1.802 95 W HN -0.038 nan 8.180 nan 0.000 0.257 96 E N 1.108 121.185 120.200 -0.205 0.000 2.204 96 E HA 0.651 5.002 4.350 0.001 0.000 0.276 96 E C 0.517 177.103 176.600 -0.024 0.000 0.974 96 E CA -0.720 55.437 56.400 -0.405 0.000 0.815 96 E CB 1.789 30.938 29.700 -0.917 0.000 1.119 96 E HN 0.377 nan 8.360 nan 0.000 0.393 97 G N 0.792 109.636 108.800 0.073 0.000 2.644 97 G HA2 0.271 4.232 3.960 0.001 0.000 0.307 97 G HA3 0.271 4.232 3.960 0.001 0.000 0.307 97 G C 0.082 175.035 174.900 0.087 0.000 1.250 97 G CA -0.632 44.532 45.100 0.105 0.000 0.996 97 G HN 0.570 nan 8.290 nan 0.000 0.489 98 E N -1.403 118.835 120.200 0.064 0.000 2.442 98 E HA 0.295 4.645 4.350 0.001 0.000 0.195 98 E C 1.599 178.228 176.600 0.048 0.000 1.030 98 E CA 0.832 57.264 56.400 0.052 0.000 0.869 98 E CB 0.275 30.000 29.700 0.042 0.000 0.857 98 E HN 1.373 nan 8.360 nan 0.000 0.505 99 G N 0.713 109.544 108.800 0.052 0.000 2.268 99 G HA2 -0.434 3.527 3.960 0.001 0.000 0.240 99 G HA3 -0.434 3.527 3.960 0.001 0.000 0.240 99 G C 1.249 176.162 174.900 0.021 0.000 1.010 99 G CA 0.372 45.488 45.100 0.028 0.000 0.618 99 G HN 0.388 nan 8.290 nan 0.000 0.516 100 N N 0.216 118.934 118.700 0.031 0.000 2.409 100 N HA 0.117 4.857 4.740 0.001 0.000 0.174 100 N C 1.709 177.241 175.510 0.037 0.000 1.037 100 N CA 1.219 54.286 53.050 0.028 0.000 0.898 100 N CB -0.160 38.345 38.487 0.030 0.000 1.010 100 N HN 1.043 nan 8.380 nan 0.000 0.445 101 C N -0.565 118.770 119.300 0.059 0.000 2.649 101 C HA 0.216 4.677 4.460 0.001 0.000 0.377 101 C C 1.990 177.019 174.990 0.065 0.000 1.321 101 C CA -1.050 58.022 59.018 0.089 0.000 2.368 101 C CB -0.580 27.245 27.740 0.142 0.000 2.597 101 C HN 0.566 nan 8.230 nan 0.000 0.678 102 Y N 1.315 121.565 120.300 -0.082 0.000 2.102 102 Y HA -0.241 4.310 4.550 0.001 0.000 0.280 102 Y C 2.093 177.831 175.900 -0.270 0.000 1.178 102 Y CA 2.604 60.565 58.100 -0.231 0.000 1.146 102 Y CB -0.798 37.409 38.460 -0.420 0.000 0.968 102 Y HN 0.791 nan 8.280 nan 0.000 0.504 103 Y N -1.302 118.992 120.300 -0.010 0.000 2.242 103 Y HA -0.222 4.329 4.550 0.001 0.000 0.291 103 Y C 2.882 178.720 175.900 -0.103 0.000 1.137 103 Y CA 1.420 59.460 58.100 -0.100 0.000 1.181 103 Y CB -1.141 37.341 38.460 0.036 0.000 0.989 103 Y HN 0.230 nan 8.280 nan 0.000 0.527 104 C N -0.300 119.047 119.300 0.079 0.000 2.440 104 C HA -0.137 4.324 4.460 0.001 0.000 0.278 104 C C 2.683 177.657 174.990 -0.027 0.000 1.295 104 C CA 0.738 59.788 59.018 0.053 0.000 1.738 104 C CB -0.971 26.807 27.740 0.064 0.000 1.987 104 C HN 0.493 nan 8.230 nan 0.000 0.492 105 R N 1.215 121.658 120.500 -0.095 0.000 2.120 105 R HA -0.081 4.260 4.340 0.001 0.000 0.234 105 R C 1.734 177.936 176.300 -0.163 0.000 1.123 105 R CA 1.554 57.580 56.100 -0.124 0.000 0.975 105 R CB -0.364 29.851 30.300 -0.141 0.000 0.866 105 R HN 0.734 nan 8.270 nan 0.000 0.446 106 I N -3.149 117.264 120.570 -0.262 0.000 3.812 106 I HA 0.355 4.526 4.170 0.001 0.000 0.320 106 I C 0.648 176.716 176.117 -0.081 0.000 1.276 106 I CA 0.425 61.592 61.300 -0.221 0.000 1.164 106 I CB 0.440 38.209 38.000 -0.385 0.000 1.009 106 I HN 0.158 nan 8.210 nan 0.000 0.431 107 G N 1.714 110.496 108.800 -0.030 0.000 2.149 107 G HA2 -0.210 3.750 3.960 0.001 0.000 0.235 107 G HA3 -0.210 3.750 3.960 0.001 0.000 0.235 107 G C -0.041 174.928 174.900 0.115 0.000 1.018 107 G CA 0.000 45.125 45.100 0.041 0.000 0.728 107 G HN 0.535 nan 8.290 nan 0.000 0.508 108 E N 0.035 120.320 120.200 0.142 0.000 3.659 108 E HA 0.205 4.555 4.350 0.001 0.000 0.217 108 E C 1.214 177.957 176.600 0.239 0.000 1.141 108 E CA -0.356 56.194 56.400 0.249 0.000 1.340 108 E CB 0.225 30.052 29.700 0.211 0.000 1.295 108 E HN 0.694 nan 8.360 nan 0.000 0.434 109 E N 0.481 120.851 120.200 0.283 0.000 2.130 109 E HA -0.236 4.115 4.350 0.001 0.000 0.196 109 E C 1.689 178.472 176.600 0.305 0.000 0.998 109 E CA 1.271 57.828 56.400 0.261 0.000 0.806 109 E CB -0.125 29.735 29.700 0.267 0.000 0.738 109 E HN 0.493 nan 8.360 nan 0.000 0.459 110 H N 0.129 119.318 119.070 0.198 0.000 2.518 110 H HA -0.062 4.495 4.556 0.001 0.000 0.289 110 H C 1.527 177.065 175.328 0.351 0.000 1.051 110 H CA 0.773 56.985 56.048 0.273 0.000 1.280 110 H CB -0.355 29.430 29.762 0.038 0.000 1.380 110 H HN 0.199 nan 8.280 nan 0.000 0.566 111 L N 1.133 122.180 121.223 -0.293 0.000 2.741 111 L HA 0.142 4.483 4.340 0.001 0.000 0.237 111 L C 0.766 177.508 176.870 -0.213 0.000 1.178 111 L CA -0.593 54.025 54.840 -0.369 0.000 0.973 111 L CB 0.125 41.765 42.059 -0.697 0.000 1.255 111 L HN 0.190 nan 8.230 nan 0.000 0.498 112 C N 0.738 120.052 119.300 0.023 0.000 2.641 112 C HA -0.096 4.364 4.460 0.001 0.000 0.412 112 C C 1.911 176.903 174.990 0.004 0.000 1.312 112 C CA -0.106 58.962 59.018 0.083 0.000 1.838 112 C CB 0.312 28.110 27.740 0.097 0.000 2.682 112 C HN 0.498 nan 8.230 nan 0.000 0.627 113 D N 1.591 122.039 120.400 0.079 0.000 2.224 113 D HA -0.008 4.632 4.640 0.001 0.000 0.205 113 D C 0.900 177.187 176.300 -0.021 0.000 0.965 113 D CA 1.223 55.244 54.000 0.035 0.000 0.852 113 D CB 0.068 40.928 40.800 0.100 0.000 0.947 113 D HN 0.616 nan 8.370 nan 0.000 0.494 114 S N 1.886 117.580 115.700 -0.010 0.000 2.143 114 S HA 0.212 4.682 4.470 0.001 0.000 0.188 114 S C -2.452 172.117 174.600 -0.051 0.000 1.431 114 S CA -1.053 57.133 58.200 -0.022 0.000 1.253 114 S CB 1.575 64.784 63.200 0.016 0.000 1.137 114 S HN 0.116 nan 8.310 nan 0.000 0.457 115 P HA 0.082 nan 4.420 nan 0.000 0.266 115 P C -0.522 176.664 177.300 -0.191 0.000 1.195 115 P CA -0.114 62.845 63.100 -0.235 0.000 0.768 115 P CB 0.659 31.937 31.700 -0.704 0.000 0.838 116 R N 2.843 123.256 120.500 -0.144 0.000 2.564 116 R HA 0.236 4.577 4.340 0.001 0.000 0.282 116 R C -1.065 175.189 176.300 -0.076 0.000 1.573 116 R CA -0.494 55.343 56.100 -0.438 0.000 1.588 116 R CB 0.211 30.136 30.300 -0.625 0.000 1.154 116 R HN 0.440 nan 8.270 nan 0.000 0.606 117 W N 5.308 126.517 121.300 -0.151 0.000 2.317 117 W HA 0.274 4.934 4.660 0.001 0.000 0.327 117 W C -0.142 176.294 176.519 -0.138 0.000 1.036 117 W CA -1.195 56.080 57.345 -0.117 0.000 1.419 117 W CB 0.276 29.814 29.460 0.129 0.000 1.253 117 W HN 0.293 nan 8.180 nan 0.000 0.392 118 L N 3.938 125.085 121.223 -0.126 0.000 2.534 118 L HA 0.293 4.634 4.340 0.001 0.000 0.271 118 L C 1.411 178.226 176.870 -0.092 0.000 1.178 118 L CA 0.863 55.642 54.840 -0.102 0.000 0.907 118 L CB -0.280 41.646 42.059 -0.221 0.000 1.164 118 L HN 0.850 nan 8.230 nan 0.000 0.482 119 G N 2.779 111.595 108.800 0.028 0.000 2.194 119 G HA2 -0.219 3.741 3.960 0.001 0.000 0.236 119 G HA3 -0.219 3.741 3.960 0.001 0.000 0.236 119 G C 0.549 175.557 174.900 0.181 0.000 0.987 119 G CA 0.073 45.203 45.100 0.049 0.000 0.635 119 G HN 0.491 nan 8.290 nan 0.000 0.520 120 I N 0.679 121.389 120.570 0.234 0.000 3.674 120 I HA 0.164 4.334 4.170 0.001 0.000 0.248 120 I C 1.854 178.116 176.117 0.242 0.000 1.134 120 I CA 1.467 62.952 61.300 0.307 0.000 1.519 120 I CB -0.939 37.364 38.000 0.505 0.000 1.598 120 I HN 0.306 nan 8.210 nan 0.000 0.442 121 N N -0.568 118.293 118.700 0.269 0.000 2.220 121 N HA -0.009 4.732 4.740 0.001 0.000 0.195 121 N C -0.286 175.327 175.510 0.172 0.000 1.123 121 N CA 0.149 53.309 53.050 0.182 0.000 0.874 121 N CB 0.509 39.081 38.487 0.142 0.000 0.995 121 N HN 0.207 nan 8.380 nan 0.000 0.498 122 Y N 0.899 121.229 120.300 0.050 0.000 2.536 122 Y HA 0.333 4.884 4.550 0.001 0.000 0.347 122 Y C -0.241 175.667 175.900 0.014 0.000 1.000 122 Y CA -1.168 56.945 58.100 0.022 0.000 1.051 122 Y CB 1.190 39.654 38.460 0.007 0.000 1.259 122 Y HN -0.154 nan 8.280 nan 0.000 0.468 123 D N 1.107 121.589 120.400 0.135 0.000 2.525 123 D HA 0.189 4.830 4.640 0.001 0.000 0.235 123 D C 0.395 176.728 176.300 0.055 0.000 1.137 123 D CA 0.692 54.739 54.000 0.078 0.000 0.868 123 D CB 1.105 41.943 40.800 0.063 0.000 1.180 123 D HN 0.787 nan 8.370 nan 0.000 0.465 124 G N 0.154 108.958 108.800 0.007 0.000 2.782 124 G HA2 0.448 4.409 3.960 0.001 0.000 0.201 124 G HA3 0.448 4.409 3.960 0.001 0.000 0.201 124 G C 0.622 175.480 174.900 -0.071 0.000 1.374 124 G CA 0.068 45.128 45.100 -0.067 0.000 1.039 124 G HN 0.430 nan 8.290 nan 0.000 0.576 125 A N -1.500 121.232 122.820 -0.148 0.000 2.208 125 A HA 0.242 4.562 4.320 0.001 0.000 0.209 125 A C 0.500 178.126 177.584 0.071 0.000 1.161 125 A CA 0.249 52.246 52.037 -0.067 0.000 0.782 125 A CB -0.306 18.640 19.000 -0.090 0.000 0.816 125 A HN 0.399 nan 8.150 nan 0.000 0.477 126 Y N 0.776 121.068 120.300 -0.013 0.000 2.889 126 Y HA 0.534 5.085 4.550 0.001 0.000 0.367 126 Y C 0.755 176.651 175.900 -0.008 0.000 1.197 126 Y CA -0.490 57.601 58.100 -0.015 0.000 1.993 126 Y CB -1.325 37.130 38.460 -0.008 0.000 2.112 126 Y HN 0.390 nan 8.280 nan 0.000 0.413 127 A N -0.306 122.592 122.820 0.130 0.000 2.540 127 A HA 0.455 4.776 4.320 0.001 0.000 0.291 127 A C 0.692 178.275 177.584 -0.001 0.000 1.083 127 A CA -0.761 51.318 52.037 0.069 0.000 0.650 127 A CB 0.703 19.755 19.000 0.087 0.000 1.292 127 A HN 0.287 nan 8.150 nan 0.000 0.435 128 E N -0.976 119.201 120.200 -0.039 0.000 2.152 128 E HA -0.012 4.338 4.350 0.001 0.000 0.192 128 E C -0.652 175.653 176.600 -0.492 0.000 0.983 128 E CA 1.451 57.700 56.400 -0.253 0.000 0.818 128 E CB -0.018 29.538 29.700 -0.239 0.000 0.758 128 E HN 0.521 nan 8.360 nan 0.000 0.467 129 Y N -1.452 118.862 120.300 0.023 0.000 2.581 129 Y HA 0.504 5.055 4.550 0.001 0.000 0.345 129 Y C -0.612 175.297 175.900 0.016 0.000 1.036 129 Y CA -1.068 57.042 58.100 0.017 0.000 1.042 129 Y CB 2.062 40.531 38.460 0.015 0.000 1.289 129 Y HN -0.314 nan 8.280 nan 0.000 0.471 130 V N 3.187 123.209 119.914 0.180 0.000 2.733 130 V HA 0.530 4.651 4.120 0.001 0.000 0.306 130 V C -1.825 174.316 176.094 0.079 0.000 1.084 130 V CA -0.785 61.572 62.300 0.094 0.000 0.905 130 V CB 1.951 33.795 31.823 0.035 0.000 1.010 130 V HN 0.644 nan 8.190 nan 0.000 0.424 131 L N 7.480 128.740 121.223 0.062 0.000 2.276 131 L HA 0.662 5.003 4.340 0.001 0.000 0.286 131 L C -0.580 176.304 176.870 0.024 0.000 1.061 131 L CA 0.340 55.207 54.840 0.047 0.000 0.807 131 L CB 1.539 43.630 42.059 0.053 0.000 1.177 131 L HN 0.500 nan 8.230 nan 0.000 0.429 132 V N 8.532 128.454 119.914 0.015 0.000 2.347 132 V HA 0.318 4.439 4.120 0.001 0.000 0.280 132 V C -1.575 174.538 176.094 0.031 0.000 1.021 132 V CA -1.132 61.168 62.300 -0.001 0.000 0.847 132 V CB 1.216 33.039 31.823 0.001 0.000 0.990 132 V HN 0.729 nan 8.190 nan 0.000 0.444 133 P HA -0.164 nan 4.420 nan 0.000 0.216 133 P C 0.338 177.727 177.300 0.148 0.000 1.154 133 P CA 1.645 64.786 63.100 0.068 0.000 0.865 133 P CB 0.126 31.834 31.700 0.013 0.000 0.789 134 H N -3.016 116.122 119.070 0.114 0.000 2.974 134 H HA 0.095 4.652 4.556 0.001 0.000 0.366 134 H C 0.268 175.561 175.328 -0.059 0.000 1.155 134 H CA -0.737 55.306 56.048 -0.009 0.000 1.186 134 H CB 0.977 30.675 29.762 -0.108 0.000 1.799 134 H HN -0.047 nan 8.280 nan 0.000 0.541 135 Y N 3.203 123.482 120.300 -0.035 0.000 2.574 135 Y HA -0.048 4.503 4.550 0.001 0.000 0.294 135 Y C 1.998 177.912 175.900 0.024 0.000 1.142 135 Y CA 0.879 58.917 58.100 -0.103 0.000 1.314 135 Y CB -0.187 38.171 38.460 -0.170 0.000 0.991 135 Y HN 0.399 nan 8.280 nan 0.000 0.555 136 K N -0.197 120.143 120.400 -0.101 0.000 2.283 136 K HA -0.189 4.131 4.320 0.001 0.000 0.202 136 K C 0.458 176.903 176.600 -0.259 0.000 1.048 136 K CA 1.435 57.574 56.287 -0.246 0.000 0.948 136 K CB -0.742 31.353 32.500 -0.674 0.000 0.742 136 K HN 0.422 nan 8.250 nan 0.000 0.458 137 Y N 1.718 122.006 120.300 -0.020 0.000 2.471 137 Y HA 0.269 4.820 4.550 0.001 0.000 0.286 137 Y C 0.701 176.573 175.900 -0.047 0.000 1.188 137 Y CA -0.265 57.776 58.100 -0.098 0.000 1.286 137 Y CB -0.000 38.347 38.460 -0.188 0.000 1.072 137 Y HN -0.081 nan 8.280 nan 0.000 0.517 138 L N -0.846 120.461 121.223 0.141 0.000 2.375 138 L HA 0.337 4.677 4.340 0.001 0.000 0.268 138 L C -1.142 175.979 176.870 0.418 0.000 1.058 138 L CA -1.049 53.887 54.840 0.161 0.000 0.803 138 L CB 1.183 43.117 42.059 -0.208 0.000 1.212 138 L HN -0.026 nan 8.230 nan 0.000 0.451 139 Y N 1.403 121.893 120.300 0.316 0.000 2.307 139 Y HA 0.261 4.811 4.550 0.001 0.000 0.323 139 Y C -0.589 175.433 175.900 0.203 0.000 1.100 139 Y CA -1.047 57.218 58.100 0.274 0.000 1.140 139 Y CB 1.093 39.663 38.460 0.183 0.000 1.159 139 Y HN 0.404 nan 8.280 nan 0.000 0.436 140 K N 6.341 126.719 120.400 -0.037 0.000 2.472 140 K HA 0.201 4.521 4.320 0.001 0.000 0.280 140 K C -0.781 175.875 176.600 0.092 0.000 1.028 140 K CA 0.181 56.494 56.287 0.043 0.000 1.045 140 K CB 0.571 33.046 32.500 -0.042 0.000 0.902 140 K HN 0.607 nan 8.250 nan 0.000 0.478 141 L N 3.535 124.840 121.223 0.137 0.000 2.312 141 L HA 0.319 4.659 4.340 0.001 0.000 0.281 141 L C 1.417 178.333 176.870 0.077 0.000 1.070 141 L CA -0.173 54.747 54.840 0.134 0.000 0.805 141 L CB 1.280 43.407 42.059 0.114 0.000 1.174 141 L HN 0.757 nan 8.230 nan 0.000 0.434 142 R N 1.705 122.247 120.500 0.070 0.000 2.610 142 R HA 0.144 4.485 4.340 0.001 0.000 0.171 142 R C 2.020 178.340 176.300 0.034 0.000 0.892 142 R CA -0.191 55.934 56.100 0.041 0.000 1.086 142 R CB 0.194 30.513 30.300 0.031 0.000 1.320 142 R HN 0.607 nan 8.270 nan 0.000 0.582 143 R N 0.582 121.103 120.500 0.036 0.000 2.062 143 R HA 0.123 4.464 4.340 0.001 0.000 0.229 143 R C 0.204 176.516 176.300 0.021 0.000 1.128 143 R CA 0.716 56.830 56.100 0.023 0.000 0.960 143 R CB -0.086 30.225 30.300 0.018 0.000 0.855 143 R HN 0.111 nan 8.270 nan 0.000 0.432 144 L N 1.573 122.811 121.223 0.026 0.000 2.399 144 L HA 0.218 4.559 4.340 0.001 0.000 0.266 144 L C 0.534 177.421 176.870 0.028 0.000 1.114 144 L CA -0.713 54.140 54.840 0.021 0.000 0.804 144 L CB 1.602 43.669 42.059 0.014 0.000 1.146 144 L HN 0.231 nan 8.230 nan 0.000 0.451 145 S N 0.884 116.598 115.700 0.023 0.000 2.681 145 S HA 0.436 4.907 4.470 0.001 0.000 0.270 145 S C 1.013 175.630 174.600 0.028 0.000 1.209 145 S CA -0.155 58.059 58.200 0.024 0.000 0.988 145 S CB 1.560 64.770 63.200 0.017 0.000 1.006 145 S HN 0.689 nan 8.310 nan 0.000 0.558 146 A N 0.747 123.584 122.820 0.028 0.000 1.883 146 A HA -0.020 4.301 4.320 0.001 0.000 0.217 146 A C 2.178 179.778 177.584 0.026 0.000 1.186 146 A CA 1.825 53.881 52.037 0.031 0.000 0.624 146 A CB -1.478 17.536 19.000 0.024 0.000 0.822 146 A HN 0.802 nan 8.150 nan 0.000 0.444 147 V N 0.294 120.219 119.914 0.019 0.000 2.407 147 V HA -0.268 3.852 4.120 0.001 0.000 0.248 147 V C 2.351 178.456 176.094 0.019 0.000 1.055 147 V CA 2.325 64.635 62.300 0.017 0.000 1.049 147 V CB -0.841 30.989 31.823 0.011 0.000 0.662 147 V HN 0.683 nan 8.190 nan 0.000 0.455 148 E N 0.245 120.455 120.200 0.017 0.000 2.216 148 E HA -0.035 4.315 4.350 0.001 0.000 0.192 148 E C 2.183 178.791 176.600 0.014 0.000 0.988 148 E CA 1.071 57.480 56.400 0.014 0.000 0.834 148 E CB -0.214 29.491 29.700 0.010 0.000 0.772 148 E HN 0.603 nan 8.360 nan 0.000 0.479 149 A N 1.426 124.258 122.820 0.019 0.000 2.030 149 A HA 0.222 4.543 4.320 0.001 0.000 0.215 149 A C 2.358 179.963 177.584 0.035 0.000 1.164 149 A CA 0.862 52.910 52.037 0.019 0.000 0.697 149 A CB -0.296 18.723 19.000 0.032 0.000 0.827 149 A HN 0.237 nan 8.150 nan 0.000 0.457 150 A N 1.130 123.974 122.820 0.040 0.000 1.896 150 A HA -0.166 4.154 4.320 0.001 0.000 0.220 150 A C 0.140 177.756 177.584 0.054 0.000 1.206 150 A CA 2.293 54.357 52.037 0.045 0.000 0.647 150 A CB -1.894 17.127 19.000 0.034 0.000 0.828 150 A HN 0.436 nan 8.150 nan 0.000 0.455 151 P HA -0.110 nan 4.420 nan 0.000 0.221 151 P C 1.222 178.568 177.300 0.076 0.000 1.145 151 P CA 0.785 63.922 63.100 0.061 0.000 0.795 151 P CB -0.165 31.564 31.700 0.049 0.000 0.775 152 L N -1.015 120.242 121.223 0.057 0.000 2.191 152 L HA -0.122 4.219 4.340 0.001 0.000 0.212 152 L C 2.266 179.216 176.870 0.134 0.000 1.103 152 L CA 1.927 56.792 54.840 0.042 0.000 0.769 152 L CB -1.589 40.442 42.059 -0.047 0.000 0.908 152 L HN 0.137 nan 8.230 nan 0.000 0.438 153 T N -4.973 109.702 114.554 0.202 0.000 3.163 153 T HA -0.094 4.257 4.350 0.001 0.000 0.260 153 T C 1.361 176.280 174.700 0.366 0.000 1.156 153 T CA 0.700 62.992 62.100 0.319 0.000 1.072 153 T CB -0.077 68.907 68.868 0.194 0.000 0.937 153 T HN 0.452 nan 8.240 nan 0.000 0.528 154 C N 0.434 119.921 119.300 0.312 0.000 3.115 154 C HA 0.326 4.786 4.460 0.001 0.000 0.281 154 C C 2.959 178.067 174.990 0.196 0.000 2.312 154 C CA 0.817 60.061 59.018 0.377 0.000 1.650 154 C CB 0.240 28.281 27.740 0.501 0.000 1.514 154 C HN 0.594 nan 8.230 nan 0.000 0.707 155 S N 1.359 117.156 115.700 0.162 0.000 2.387 155 S HA -0.005 4.466 4.470 0.001 0.000 0.230 155 S C 1.785 176.430 174.600 0.075 0.000 1.035 155 S CA 2.293 60.555 58.200 0.104 0.000 1.014 155 S CB -1.151 62.106 63.200 0.096 0.000 0.836 155 S HN 0.930 nan 8.310 nan 0.000 0.466 156 G N 0.864 109.712 108.800 0.081 0.000 2.424 156 G HA2 -0.084 3.877 3.960 0.001 0.000 0.214 156 G HA3 -0.084 3.877 3.960 0.001 0.000 0.214 156 G C 1.497 176.441 174.900 0.072 0.000 1.202 156 G CA 0.659 45.791 45.100 0.053 0.000 0.793 156 G HN 0.482 nan 8.290 nan 0.000 0.534 157 V N 0.915 120.888 119.914 0.099 0.000 2.407 157 V HA -0.133 3.988 4.120 0.001 0.000 0.248 157 V C 3.012 179.138 176.094 0.052 0.000 1.055 157 V CA 2.858 65.223 62.300 0.108 0.000 1.049 157 V CB -0.646 31.305 31.823 0.213 0.000 0.662 157 V HN 0.408 nan 8.190 nan 0.000 0.455 158 T N 0.188 114.736 114.554 -0.009 0.000 2.708 158 T HA -0.180 4.171 4.350 0.001 0.000 0.266 158 T C 1.867 176.538 174.700 -0.049 0.000 1.037 158 T CA 2.312 64.355 62.100 -0.095 0.000 1.146 158 T CB -0.559 68.240 68.868 -0.114 0.000 0.865 158 T HN 0.815 nan 8.240 nan 0.000 0.435 159 T N -0.491 114.060 114.554 -0.004 0.000 2.995 159 T HA -0.056 4.295 4.350 0.001 0.000 0.269 159 T C 1.773 176.475 174.700 0.004 0.000 1.091 159 T CA 0.614 62.706 62.100 -0.014 0.000 1.128 159 T CB -0.634 68.232 68.868 -0.004 0.000 0.891 159 T HN 0.425 nan 8.240 nan 0.000 0.492 160 Y N 2.287 122.548 120.300 -0.064 0.000 2.163 160 Y HA 0.039 4.590 4.550 0.001 0.000 0.288 160 Y C 2.811 178.670 175.900 -0.068 0.000 1.136 160 Y CA 1.465 59.528 58.100 -0.063 0.000 1.147 160 Y CB -0.290 38.134 38.460 -0.060 0.000 0.987 160 Y HN 0.083 nan 8.280 nan 0.000 0.509 161 R N 0.160 120.649 120.500 -0.017 0.000 2.081 161 R HA -0.145 4.195 4.340 0.001 0.000 0.235 161 R C 2.318 178.531 176.300 -0.146 0.000 1.131 161 R CA 1.300 57.340 56.100 -0.100 0.000 0.960 161 R CB -0.543 29.712 30.300 -0.074 0.000 0.856 161 R HN 0.432 nan 8.270 nan 0.000 0.436 162 A N 0.241 122.986 122.820 -0.124 0.000 1.902 162 A HA -0.089 4.232 4.320 0.001 0.000 0.217 162 A C 2.242 179.736 177.584 -0.150 0.000 1.181 162 A CA 1.480 53.442 52.037 -0.125 0.000 0.623 162 A CB -0.489 18.443 19.000 -0.114 0.000 0.818 162 A HN 0.229 nan 8.150 nan 0.000 0.443 163 V N 0.103 119.911 119.914 -0.176 0.000 2.343 163 V HA -0.287 3.834 4.120 0.001 0.000 0.247 163 V C 2.648 178.614 176.094 -0.215 0.000 1.051 163 V CA 2.278 64.466 62.300 -0.188 0.000 1.036 163 V CB -0.832 30.871 31.823 -0.200 0.000 0.654 163 V HN 0.544 nan 8.190 nan 0.000 0.451 164 R N 0.207 120.534 120.500 -0.288 0.000 2.083 164 R HA -0.168 4.172 4.340 0.001 0.000 0.237 164 R C 2.374 178.583 176.300 -0.153 0.000 1.137 164 R CA 1.562 57.511 56.100 -0.252 0.000 0.951 164 R CB -0.391 29.739 30.300 -0.284 0.000 0.851 164 R HN 0.455 nan 8.270 nan 0.000 0.434 165 K N 0.345 120.666 120.400 -0.131 0.000 2.280 165 K HA -0.059 4.261 4.320 0.001 0.000 0.202 165 K C 1.905 178.448 176.600 -0.096 0.000 1.047 165 K CA 1.057 57.289 56.287 -0.093 0.000 0.942 165 K CB -0.023 32.430 32.500 -0.078 0.000 0.739 165 K HN 0.181 nan 8.250 nan 0.000 0.457 166 A N 0.945 123.696 122.820 -0.114 0.000 2.168 166 A HA -0.043 4.277 4.320 0.001 0.000 0.215 166 A C 0.574 178.102 177.584 -0.093 0.000 1.152 166 A CA 0.519 52.490 52.037 -0.111 0.000 0.716 166 A CB -0.215 18.711 19.000 -0.123 0.000 0.794 166 A HN 0.188 nan 8.150 nan 0.000 0.465 167 S N -0.977 114.670 115.700 -0.088 0.000 3.484 167 S HA -0.145 4.326 4.470 0.001 0.000 0.384 167 S C 0.077 174.637 174.600 -0.066 0.000 0.932 167 S CA 0.691 58.848 58.200 -0.071 0.000 1.293 167 S CB -1.916 61.249 63.200 -0.059 0.000 0.919 167 S HN 0.522 nan 8.310 nan 0.000 0.540 168 L N 1.458 122.639 121.223 -0.071 0.000 2.439 168 L HA 0.732 5.073 4.340 0.001 0.000 0.259 168 L C 0.521 177.364 176.870 -0.046 0.000 1.129 168 L CA -0.617 54.187 54.840 -0.059 0.000 0.803 168 L CB 0.821 42.842 42.059 -0.064 0.000 1.161 168 L HN 0.599 nan 8.230 nan 0.000 0.462 169 D N -1.319 119.060 120.400 -0.036 0.000 2.671 169 D HA 0.273 4.914 4.640 0.001 0.000 0.273 169 D C -2.542 173.746 176.300 -0.020 0.000 1.264 169 D CA -1.337 52.648 54.000 -0.026 0.000 0.788 169 D CB 1.180 41.966 40.800 -0.023 0.000 1.324 169 D HN 0.027 nan 8.370 nan 0.000 0.424 170 P HA -0.139 nan 4.420 nan 0.000 0.217 170 P C 1.031 178.329 177.300 -0.004 0.000 1.148 170 P CA 1.882 64.978 63.100 -0.007 0.000 0.828 170 P CB 0.046 31.743 31.700 -0.005 0.000 0.783 171 S N -2.766 112.929 115.700 -0.008 0.000 2.593 171 S HA 0.107 4.577 4.470 0.001 0.000 0.217 171 S C 0.721 175.315 174.600 -0.010 0.000 0.966 171 S CA -0.014 58.182 58.200 -0.006 0.000 0.914 171 S CB -0.505 62.691 63.200 -0.007 0.000 0.776 171 S HN 0.069 nan 8.310 nan 0.000 0.523 172 K N 0.890 121.282 120.400 -0.014 0.000 2.123 172 K HA 0.528 4.848 4.320 0.001 0.000 0.248 172 K C -0.864 175.725 176.600 -0.018 0.000 0.969 172 K CA -0.497 55.778 56.287 -0.020 0.000 0.882 172 K CB 1.487 33.969 32.500 -0.030 0.000 1.080 172 K HN -0.001 nan 8.250 nan 0.000 0.441 173 T N 1.957 116.496 114.554 -0.024 0.000 2.792 173 T HA 0.347 4.698 4.350 0.001 0.000 0.280 173 T C -1.134 173.542 174.700 -0.039 0.000 0.990 173 T CA -0.680 61.406 62.100 -0.023 0.000 0.960 173 T CB 0.817 69.668 68.868 -0.029 0.000 0.939 173 T HN 0.295 nan 8.240 nan 0.000 0.439 174 L N 4.583 125.781 121.223 -0.041 0.000 2.317 174 L HA 0.809 5.150 4.340 0.001 0.000 0.281 174 L C -1.147 175.680 176.870 -0.072 0.000 1.024 174 L CA -0.503 54.297 54.840 -0.067 0.000 0.810 174 L CB 1.383 43.399 42.059 -0.071 0.000 1.240 174 L HN 0.425 nan 8.230 nan 0.000 0.427 175 V N 5.599 125.448 119.914 -0.109 0.000 2.448 175 V HA 0.523 4.644 4.120 0.001 0.000 0.295 175 V C -0.473 175.504 176.094 -0.195 0.000 1.025 175 V CA -0.658 61.562 62.300 -0.133 0.000 0.859 175 V CB 1.798 33.538 31.823 -0.138 0.000 0.988 175 V HN 0.570 nan 8.190 nan 0.000 0.431 176 V N 5.964 125.772 119.914 -0.178 0.000 2.384 176 V HA 0.459 4.580 4.120 0.001 0.000 0.287 176 V C -0.203 175.750 176.094 -0.236 0.000 1.020 176 V CA -0.550 61.634 62.300 -0.194 0.000 0.850 176 V CB 1.642 33.389 31.823 -0.127 0.000 0.987 176 V HN 0.581 nan 8.190 nan 0.000 0.436 177 I N 4.171 124.561 120.570 -0.299 0.000 2.315 177 I HA 0.522 4.692 4.170 0.001 0.000 0.291 177 I C 1.148 177.141 176.117 -0.208 0.000 1.006 177 I CA 0.074 61.181 61.300 -0.322 0.000 1.265 177 I CB 0.354 38.109 38.000 -0.410 0.000 1.387 177 I HN 0.928 nan 8.210 nan 0.000 0.475 178 G N 4.832 113.544 108.800 -0.148 0.000 2.165 178 G HA2 -0.185 3.775 3.960 0.001 0.000 0.226 178 G HA3 -0.185 3.775 3.960 0.001 0.000 0.226 178 G C 0.949 175.819 174.900 -0.049 0.000 1.035 178 G CA 0.180 45.228 45.100 -0.086 0.000 0.744 178 G HN 0.862 nan 8.290 nan 0.000 0.501 179 A N -0.381 122.405 122.820 -0.058 0.000 2.125 179 A HA 0.370 4.691 4.320 0.001 0.000 0.219 179 A C 2.442 180.023 177.584 -0.006 0.000 1.156 179 A CA 2.241 54.255 52.037 -0.039 0.000 0.671 179 A CB -0.237 18.736 19.000 -0.045 0.000 0.794 179 A HN 1.654 nan 8.150 nan 0.000 0.459 180 G N -1.085 107.722 108.800 0.012 0.000 3.042 180 G HA2 0.399 4.359 3.960 0.001 0.000 0.212 180 G HA3 0.399 4.359 3.960 0.001 0.000 0.212 180 G C 0.766 175.699 174.900 0.056 0.000 1.166 180 G CA 0.652 45.771 45.100 0.032 0.000 0.767 180 G HN 0.693 nan 8.290 nan 0.000 0.546 181 G N -0.241 108.602 108.800 0.071 0.000 2.509 181 G HA2 0.417 4.377 3.960 0.001 0.000 0.269 181 G HA3 0.417 4.377 3.960 0.001 0.000 0.269 181 G C 1.304 176.258 174.900 0.089 0.000 1.416 181 G CA 0.232 45.397 45.100 0.108 0.000 1.052 181 G HN 0.169 nan 8.290 nan 0.000 0.542 182 G N -0.738 108.130 108.800 0.113 0.000 2.433 182 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 182 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 182 G C 1.695 176.641 174.900 0.076 0.000 1.186 182 G CA 0.913 46.070 45.100 0.095 0.000 0.779 182 G HN 0.303 nan 8.290 nan 0.000 0.543 183 L N 1.376 122.647 121.223 0.079 0.000 2.156 183 L HA 0.198 4.538 4.340 0.001 0.000 0.208 183 L C 3.063 179.943 176.870 0.018 0.000 1.095 183 L CA 1.414 56.282 54.840 0.047 0.000 0.770 183 L CB -0.767 41.315 42.059 0.040 0.000 0.914 183 L HN 0.255 nan 8.230 nan 0.000 0.439 184 G N -0.739 108.071 108.800 0.016 0.000 2.446 184 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 184 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 184 G C 1.648 176.546 174.900 -0.003 0.000 1.168 184 G CA 1.458 46.553 45.100 -0.008 0.000 0.771 184 G HN 0.448 nan 8.290 nan 0.000 0.551 185 T N -1.291 113.271 114.554 0.014 0.000 2.867 185 T HA -0.068 4.283 4.350 0.001 0.000 0.268 185 T C 2.278 176.983 174.700 0.009 0.000 1.057 185 T CA 1.631 63.738 62.100 0.012 0.000 1.136 185 T CB -0.167 68.714 68.868 0.021 0.000 0.874 185 T HN 0.140 nan 8.240 nan 0.000 0.466 186 M N 2.214 121.822 119.600 0.014 0.000 2.193 186 M HA 0.408 4.889 4.480 0.001 0.000 0.265 186 M C 2.522 178.827 176.300 0.008 0.000 1.071 186 M CA 1.169 56.478 55.300 0.015 0.000 1.140 186 M CB -1.053 31.563 32.600 0.027 0.000 1.369 186 M HN 0.309 nan 8.290 nan 0.000 0.423 187 A N 0.279 123.096 122.820 -0.005 0.000 1.908 187 A HA -0.170 4.151 4.320 0.001 0.000 0.218 187 A C 2.206 179.774 177.584 -0.028 0.000 1.181 187 A CA 2.119 54.142 52.037 -0.024 0.000 0.627 187 A CB -1.187 17.783 19.000 -0.049 0.000 0.818 187 A HN 0.593 nan 8.150 nan 0.000 0.445 188 I N -0.797 119.759 120.570 -0.024 0.000 2.202 188 I HA -0.302 3.869 4.170 0.001 0.000 0.242 188 I C 2.825 178.933 176.117 -0.014 0.000 1.091 188 I CA 1.533 62.820 61.300 -0.023 0.000 1.368 188 I CB -0.522 37.467 38.000 -0.019 0.000 1.058 188 I HN 0.439 nan 8.210 nan 0.000 0.410 189 Q N 0.593 120.389 119.800 -0.006 0.000 2.096 189 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 189 Q C 2.364 178.366 176.000 0.004 0.000 0.982 189 Q CA 1.589 57.391 55.803 -0.002 0.000 0.850 189 Q CB -0.110 28.629 28.738 0.001 0.000 0.901 189 Q HN 0.556 nan 8.270 nan 0.000 0.422 190 I N 0.454 121.032 120.570 0.012 0.000 2.202 190 I HA -0.254 3.916 4.170 0.001 0.000 0.242 190 I C 2.460 178.579 176.117 0.003 0.000 1.091 190 I CA 0.891 62.210 61.300 0.032 0.000 1.368 190 I CB -0.476 37.562 38.000 0.064 0.000 1.058 190 I HN 0.151 nan 8.210 nan 0.000 0.410 191 A N 0.763 123.569 122.820 -0.022 0.000 1.940 191 A HA -0.284 4.036 4.320 0.001 0.000 0.219 191 A C 2.392 179.961 177.584 -0.025 0.000 1.176 191 A CA 2.090 54.104 52.037 -0.038 0.000 0.631 191 A CB -0.555 18.417 19.000 -0.046 0.000 0.814 191 A HN 0.398 nan 8.150 nan 0.000 0.446 192 K N -0.629 119.762 120.400 -0.016 0.000 2.155 192 K HA 0.074 4.394 4.320 0.001 0.000 0.203 192 K C 1.952 178.548 176.600 -0.007 0.000 1.052 192 K CA 0.991 57.271 56.287 -0.012 0.000 0.948 192 K CB -0.229 32.264 32.500 -0.012 0.000 0.728 192 K HN 0.363 nan 8.250 nan 0.000 0.448 193 A N 0.644 123.464 122.820 -0.000 0.000 2.021 193 A HA -0.001 4.319 4.320 0.001 0.000 0.216 193 A C 1.697 179.289 177.584 0.012 0.000 1.163 193 A CA 1.062 53.103 52.037 0.007 0.000 0.676 193 A CB 0.075 19.083 19.000 0.014 0.000 0.818 193 A HN 0.254 nan 8.150 nan 0.000 0.453 194 V N -2.334 117.585 119.914 0.009 0.000 3.319 194 V HA 0.464 4.585 4.120 0.001 0.000 0.317 194 V C 0.125 176.207 176.094 -0.020 0.000 1.411 194 V CA 0.611 62.913 62.300 0.005 0.000 1.112 194 V CB -0.995 30.837 31.823 0.014 0.000 1.031 194 V HN 0.738 nan 8.190 nan 0.000 0.448 195 S N -1.222 114.466 115.700 -0.021 0.000 2.615 195 S HA 0.707 5.178 4.470 0.001 0.000 0.269 195 S C 0.263 174.853 174.600 -0.017 0.000 1.161 195 S CA 0.114 58.299 58.200 -0.025 0.000 0.817 195 S CB 1.115 64.291 63.200 -0.040 0.000 1.131 195 S HN 0.756 nan 8.310 nan 0.000 0.467 196 G N -0.223 108.568 108.800 -0.015 0.000 3.575 196 G HA2 0.577 4.538 3.960 0.001 0.000 0.273 196 G HA3 0.577 4.538 3.960 0.001 0.000 0.273 196 G C 0.445 175.341 174.900 -0.006 0.000 1.053 196 G CA 0.102 45.196 45.100 -0.009 0.000 0.803 196 G HN 1.175 nan 8.290 nan 0.000 0.528 197 A N 0.099 122.913 122.820 -0.012 0.000 2.346 197 A HA 0.609 4.930 4.320 0.001 0.000 0.252 197 A C 0.640 178.229 177.584 0.008 0.000 1.089 197 A CA 0.062 52.095 52.037 -0.007 0.000 0.797 197 A CB 0.259 19.246 19.000 -0.022 0.000 1.047 197 A HN 0.143 nan 8.150 nan 0.000 0.494 198 T N 1.477 116.045 114.554 0.023 0.000 2.851 198 T HA 0.443 4.793 4.350 0.001 0.000 0.298 198 T C -0.065 174.667 174.700 0.053 0.000 0.977 198 T CA 0.573 62.712 62.100 0.064 0.000 1.126 198 T CB -0.125 68.798 68.868 0.092 0.000 0.916 198 T HN 0.361 nan 8.240 nan 0.000 0.529 199 I N 4.093 124.708 120.570 0.074 0.000 2.406 199 I HA 0.450 4.620 4.170 0.001 0.000 0.290 199 I C -0.317 175.858 176.117 0.096 0.000 0.999 199 I CA -0.683 60.645 61.300 0.046 0.000 1.124 199 I CB 1.453 39.461 38.000 0.012 0.000 1.289 199 I HN 0.439 nan 8.210 nan 0.000 0.441 200 I N 5.278 125.880 120.570 0.053 0.000 2.389 200 I HA 0.434 4.604 4.170 0.001 0.000 0.288 200 I C 0.477 176.594 176.117 -0.000 0.000 0.999 200 I CA -0.421 60.918 61.300 0.064 0.000 1.129 200 I CB 1.815 39.825 38.000 0.017 0.000 1.288 200 I HN 0.618 nan 8.210 nan 0.000 0.444 201 G N 5.795 114.603 108.800 0.014 0.000 2.343 201 G HA2 0.598 4.559 3.960 0.001 0.000 0.319 201 G HA3 0.598 4.559 3.960 0.001 0.000 0.319 201 G C -0.844 174.038 174.900 -0.029 0.000 1.126 201 G CA -0.301 44.784 45.100 -0.025 0.000 0.889 201 G HN 0.337 nan 8.290 nan 0.000 0.457 202 V N 3.009 122.876 119.914 -0.078 0.000 2.540 202 V HA 0.605 4.726 4.120 0.001 0.000 0.302 202 V C -0.610 175.447 176.094 -0.062 0.000 1.035 202 V CA -0.647 61.611 62.300 -0.070 0.000 0.873 202 V CB 1.792 33.523 31.823 -0.154 0.000 0.992 202 V HN 0.833 nan 8.190 nan 0.000 0.428 203 D N 1.796 122.186 120.400 -0.016 0.000 2.768 203 D HA 0.403 5.044 4.640 0.001 0.000 0.327 203 D C -0.427 175.878 176.300 0.009 0.000 1.302 203 D CA -0.130 53.863 54.000 -0.011 0.000 0.897 203 D CB 2.757 43.555 40.800 -0.004 0.000 1.420 203 D HN 0.427 nan 8.370 nan 0.000 0.494 204 V N -0.904 119.010 119.914 -0.001 0.000 3.070 204 V HA 0.586 4.707 4.120 0.001 0.000 0.345 204 V C -0.018 176.082 176.094 0.010 0.000 1.403 204 V CA -0.243 62.059 62.300 0.004 0.000 1.155 204 V CB -0.068 31.744 31.823 -0.018 0.000 1.140 204 V HN 0.279 nan 8.190 nan 0.000 0.505 205 R N 0.243 120.754 120.500 0.019 0.000 2.564 205 R HA 0.395 4.735 4.340 0.001 0.000 0.284 205 R C 0.608 176.924 176.300 0.028 0.000 1.031 205 R CA -0.383 55.734 56.100 0.028 0.000 0.904 205 R CB 2.505 32.829 30.300 0.039 0.000 1.199 205 R HN 0.318 nan 8.270 nan 0.000 0.443 206 E N 2.671 122.887 120.200 0.027 0.000 2.097 206 E HA -0.285 4.066 4.350 0.001 0.000 0.196 206 E C 1.065 177.679 176.600 0.024 0.000 1.000 206 E CA 2.255 58.670 56.400 0.025 0.000 0.804 206 E CB 0.342 30.056 29.700 0.023 0.000 0.740 206 E HN 0.701 nan 8.360 nan 0.000 0.454 207 E N -0.071 120.146 120.200 0.027 0.000 2.152 207 E HA -0.128 4.222 4.350 0.001 0.000 0.192 207 E C 2.024 178.642 176.600 0.029 0.000 0.983 207 E CA 0.883 57.299 56.400 0.027 0.000 0.818 207 E CB -0.209 29.509 29.700 0.030 0.000 0.758 207 E HN 0.265 nan 8.360 nan 0.000 0.467 208 A N 1.395 124.235 122.820 0.033 0.000 1.902 208 A HA -0.101 4.219 4.320 0.001 0.000 0.217 208 A C 2.184 179.782 177.584 0.024 0.000 1.181 208 A CA 1.128 53.186 52.037 0.035 0.000 0.623 208 A CB -0.514 18.510 19.000 0.039 0.000 0.818 208 A HN 0.221 nan 8.150 nan 0.000 0.443 209 L N -0.224 121.012 121.223 0.021 0.000 2.141 209 L HA -0.124 4.217 4.340 0.001 0.000 0.209 209 L C 2.336 179.213 176.870 0.013 0.000 1.094 209 L CA 1.769 56.619 54.840 0.016 0.000 0.763 209 L CB -0.530 41.541 42.059 0.020 0.000 0.908 209 L HN 0.449 nan 8.230 nan 0.000 0.437 210 E N -0.710 119.498 120.200 0.014 0.000 2.107 210 E HA -0.150 4.200 4.350 0.001 0.000 0.191 210 E C 2.303 178.908 176.600 0.008 0.000 0.982 210 E CA 0.939 57.345 56.400 0.010 0.000 0.809 210 E CB -0.174 29.533 29.700 0.011 0.000 0.756 210 E HN 0.507 nan 8.360 nan 0.000 0.459 211 A N 1.298 124.126 122.820 0.013 0.000 1.930 211 A HA -0.034 4.286 4.320 0.001 0.000 0.217 211 A C 2.338 179.927 177.584 0.009 0.000 1.175 211 A CA 1.428 53.474 52.037 0.014 0.000 0.627 211 A CB -0.443 18.570 19.000 0.022 0.000 0.815 211 A HN 0.281 nan 8.150 nan 0.000 0.443 212 A N -0.148 122.676 122.820 0.008 0.000 1.930 212 A HA -0.105 4.215 4.320 0.001 0.000 0.217 212 A C 2.064 179.645 177.584 -0.004 0.000 1.175 212 A CA 2.197 54.234 52.037 0.001 0.000 0.627 212 A CB -0.359 18.641 19.000 0.000 0.000 0.815 212 A HN 0.418 nan 8.150 nan 0.000 0.443 213 K N 0.202 120.599 120.400 -0.004 0.000 2.057 213 K HA -0.112 4.209 4.320 0.001 0.000 0.207 213 K C 2.172 178.763 176.600 -0.016 0.000 1.049 213 K CA 1.775 58.054 56.287 -0.014 0.000 0.931 213 K CB -0.323 32.169 32.500 -0.014 0.000 0.714 213 K HN 0.429 nan 8.250 nan 0.000 0.440 214 R N -0.311 120.183 120.500 -0.009 0.000 2.096 214 R HA -0.048 4.293 4.340 0.001 0.000 0.235 214 R C 1.914 178.209 176.300 -0.008 0.000 1.127 214 R CA 1.391 57.486 56.100 -0.008 0.000 0.968 214 R CB -0.404 29.895 30.300 -0.002 0.000 0.861 214 R HN 0.241 nan 8.270 nan 0.000 0.440 215 A N -0.520 122.297 122.820 -0.006 0.000 2.070 215 A HA 0.060 4.381 4.320 0.001 0.000 0.220 215 A C 1.506 179.083 177.584 -0.011 0.000 1.159 215 A CA 1.366 53.399 52.037 -0.006 0.000 0.656 215 A CB -0.327 18.671 19.000 -0.003 0.000 0.800 215 A HN 0.642 nan 8.150 nan 0.000 0.453 216 G N -3.023 105.767 108.800 -0.016 0.000 2.173 216 G HA2 0.267 4.227 3.960 0.001 0.000 0.142 216 G HA3 0.267 4.227 3.960 0.001 0.000 0.142 216 G C 0.230 175.114 174.900 -0.026 0.000 1.019 216 G CA 0.017 45.104 45.100 -0.022 0.000 0.699 216 G HN 1.407 nan 8.290 nan 0.000 0.495 217 A N 0.395 123.201 122.820 -0.023 0.000 2.477 217 A HA 0.525 4.845 4.320 0.001 0.000 0.246 217 A C 1.238 178.794 177.584 -0.047 0.000 1.078 217 A CA 0.804 52.831 52.037 -0.016 0.000 0.770 217 A CB 0.331 19.331 19.000 -0.001 0.000 1.011 217 A HN 0.180 nan 8.150 nan 0.000 0.494 218 D N 0.157 120.531 120.400 -0.042 0.000 2.149 218 D HA 0.012 4.652 4.640 0.001 0.000 0.201 218 D C -0.413 175.625 176.300 -0.438 0.000 0.972 218 D CA 1.856 55.735 54.000 -0.201 0.000 0.835 218 D CB 0.018 40.761 40.800 -0.094 0.000 0.966 218 D HN 0.638 nan 8.370 nan 0.000 0.476 219 Y N -0.942 119.351 120.300 -0.012 0.000 2.553 219 Y HA 0.386 4.937 4.550 0.001 0.000 0.347 219 Y C -0.175 175.719 175.900 -0.011 0.000 1.019 219 Y CA -1.372 56.724 58.100 -0.008 0.000 1.032 219 Y CB 2.134 40.591 38.460 -0.004 0.000 1.284 219 Y HN -0.337 nan 8.280 nan 0.000 0.466 220 V N 0.613 120.615 119.914 0.148 0.000 2.789 220 V HA 0.770 4.890 4.120 0.001 0.000 0.311 220 V C -0.934 175.209 176.094 0.081 0.000 1.073 220 V CA -1.010 61.338 62.300 0.081 0.000 0.921 220 V CB 2.108 33.956 31.823 0.042 0.000 1.009 220 V HN 0.693 nan 8.190 nan 0.000 0.426 221 I N 3.142 123.746 120.570 0.057 0.000 2.499 221 I HA 0.441 4.612 4.170 0.001 0.000 0.288 221 I C -0.779 175.368 176.117 0.049 0.000 1.048 221 I CA -0.480 60.855 61.300 0.058 0.000 1.062 221 I CB 2.211 40.250 38.000 0.065 0.000 1.238 221 I HN 0.728 nan 8.210 nan 0.000 0.426 222 N N 4.892 123.622 118.700 0.049 0.000 2.558 222 N HA 0.292 5.032 4.740 0.001 0.000 0.233 222 N C 0.690 176.233 175.510 0.055 0.000 1.038 222 N CA -0.114 52.963 53.050 0.044 0.000 0.934 222 N CB 1.729 40.238 38.487 0.036 0.000 1.175 222 N HN 0.796 nan 8.380 nan 0.000 0.512 223 A N 2.489 125.353 122.820 0.073 0.000 2.186 223 A HA -0.136 4.184 4.320 0.001 0.000 0.219 223 A C 1.831 179.451 177.584 0.061 0.000 1.159 223 A CA 1.678 53.771 52.037 0.094 0.000 0.680 223 A CB -0.333 18.760 19.000 0.155 0.000 0.787 223 A HN 0.703 nan 8.150 nan 0.000 0.467 224 S N -1.075 114.652 115.700 0.045 0.000 2.575 224 S HA 0.083 4.554 4.470 0.001 0.000 0.215 224 S C 1.180 175.797 174.600 0.029 0.000 0.966 224 S CA 0.825 59.045 58.200 0.033 0.000 0.911 224 S CB -0.203 63.013 63.200 0.026 0.000 0.780 224 S HN 0.916 nan 8.310 nan 0.000 0.514 225 S N 0.029 115.748 115.700 0.031 0.000 2.817 225 S HA 0.306 4.776 4.470 0.001 0.000 0.262 225 S C -0.110 174.506 174.600 0.027 0.000 1.051 225 S CA -0.645 57.571 58.200 0.027 0.000 1.185 225 S CB -0.126 63.090 63.200 0.026 0.000 1.152 225 S HN 0.721 nan 8.310 nan 0.000 0.653 226 Q N 0.167 119.986 119.800 0.032 0.000 2.472 226 Q HA 0.496 4.837 4.340 0.001 0.000 0.281 226 Q C -2.184 173.838 176.000 0.035 0.000 0.997 226 Q CA -0.851 54.971 55.803 0.032 0.000 0.828 226 Q CB 0.636 29.396 28.738 0.036 0.000 1.443 226 Q HN 0.029 nan 8.270 nan 0.000 0.390 227 D N 2.614 123.030 120.400 0.028 0.000 2.338 227 D HA 0.152 4.792 4.640 0.001 0.000 0.255 227 D C -1.337 174.989 176.300 0.043 0.000 1.237 227 D CA -1.962 52.053 54.000 0.025 0.000 0.883 227 D CB 1.177 41.983 40.800 0.011 0.000 1.087 227 D HN 0.280 nan 8.370 nan 0.000 0.485 228 P HA -0.177 nan 4.420 nan 0.000 0.218 228 P C 1.469 178.833 177.300 0.106 0.000 1.149 228 P CA 0.514 63.690 63.100 0.126 0.000 0.817 228 P CB 0.303 32.158 31.700 0.258 0.000 0.785 229 V N 0.724 120.673 119.914 0.059 0.000 2.295 229 V HA -0.219 3.902 4.120 0.001 0.000 0.246 229 V C 3.058 179.174 176.094 0.036 0.000 1.049 229 V CA 2.455 64.784 62.300 0.048 0.000 1.024 229 V CB -1.596 30.236 31.823 0.015 0.000 0.648 229 V HN 0.265 nan 8.190 nan 0.000 0.447 230 S N -0.826 114.887 115.700 0.022 0.000 2.348 230 S HA -0.231 4.239 4.470 0.001 0.000 0.221 230 S C 2.071 176.675 174.600 0.006 0.000 1.033 230 S CA 1.676 59.883 58.200 0.012 0.000 1.010 230 S CB -0.294 62.911 63.200 0.009 0.000 0.891 230 S HN 0.599 nan 8.310 nan 0.000 0.442 231 E N 1.027 121.235 120.200 0.012 0.000 2.038 231 E HA -0.099 4.251 4.350 0.001 0.000 0.195 231 E C 2.108 178.685 176.600 -0.038 0.000 1.000 231 E CA 1.350 57.746 56.400 -0.007 0.000 0.803 231 E CB -0.595 29.113 29.700 0.013 0.000 0.750 231 E HN 0.624 nan 8.360 nan 0.000 0.448 232 I N 0.800 121.367 120.570 -0.005 0.000 2.208 232 I HA -0.281 3.889 4.170 0.001 0.000 0.245 232 I C 2.524 178.624 176.117 -0.029 0.000 1.097 232 I CA 0.971 62.261 61.300 -0.017 0.000 1.363 232 I CB -0.190 37.842 38.000 0.053 0.000 1.051 232 I HN -0.009 nan 8.210 nan 0.000 0.413 233 R N 0.413 120.910 120.500 -0.004 0.000 2.081 233 R HA -0.137 4.203 4.340 0.001 0.000 0.235 233 R C 2.286 178.568 176.300 -0.029 0.000 1.131 233 R CA 1.198 57.294 56.100 -0.006 0.000 0.960 233 R CB -0.770 29.535 30.300 0.008 0.000 0.856 233 R HN 0.401 nan 8.270 nan 0.000 0.436 234 R N 0.769 121.246 120.500 -0.038 0.000 2.070 234 R HA -0.065 4.275 4.340 0.001 0.000 0.233 234 R C 2.388 178.635 176.300 -0.088 0.000 1.137 234 R CA 1.489 57.560 56.100 -0.048 0.000 0.945 234 R CB -0.349 29.926 30.300 -0.040 0.000 0.845 234 R HN 0.120 nan 8.270 nan 0.000 0.430 235 I N 0.737 121.213 120.570 -0.156 0.000 2.194 235 I HA -0.265 3.906 4.170 0.001 0.000 0.246 235 I C 2.073 178.081 176.117 -0.181 0.000 1.093 235 I CA 1.973 63.106 61.300 -0.279 0.000 1.355 235 I CB -0.492 37.209 38.000 -0.498 0.000 1.046 235 I HN 0.417 nan 8.210 nan 0.000 0.413 236 T N -2.152 112.332 114.554 -0.116 0.000 3.169 236 T HA 0.088 4.439 4.350 0.001 0.000 0.250 236 T C 0.709 175.384 174.700 -0.041 0.000 1.111 236 T CA -0.216 61.843 62.100 -0.068 0.000 1.010 236 T CB -0.114 68.727 68.868 -0.045 0.000 0.984 236 T HN 0.447 nan 8.240 nan 0.000 0.537 237 Q N 0.182 119.957 119.800 -0.043 0.000 2.468 237 Q HA -0.218 4.123 4.340 0.001 0.000 0.289 237 Q C 1.179 177.171 176.000 -0.013 0.000 1.299 237 Q CA 0.426 56.214 55.803 -0.024 0.000 0.838 237 Q CB -2.058 26.670 28.738 -0.017 0.000 1.195 237 Q HN 1.000 nan 8.270 nan 0.000 0.456 238 G N -0.171 108.622 108.800 -0.011 0.000 2.234 238 G HA2 -0.424 3.537 3.960 0.001 0.000 0.260 238 G HA3 -0.424 3.537 3.960 0.001 0.000 0.260 238 G C 0.629 175.532 174.900 0.005 0.000 0.987 238 G CA 0.847 45.947 45.100 -0.000 0.000 0.625 238 G HN 0.417 nan 8.290 nan 0.000 0.532 239 K N 0.832 121.232 120.400 -0.000 0.000 2.097 239 K HA 0.326 4.647 4.320 0.001 0.000 0.205 239 K C 1.463 178.069 176.600 0.011 0.000 1.050 239 K CA 1.753 58.042 56.287 0.004 0.000 0.938 239 K CB -0.295 32.203 32.500 -0.004 0.000 0.718 239 K HN 1.862 nan 8.250 nan 0.000 0.442 240 G N -0.504 108.301 108.800 0.010 0.000 2.603 240 G HA2 -0.016 3.944 3.960 0.001 0.000 0.686 240 G HA3 -0.016 3.944 3.960 0.001 0.000 0.686 240 G C -0.918 173.987 174.900 0.009 0.000 1.286 240 G CA -0.443 44.671 45.100 0.023 0.000 0.871 240 G HN 0.429 nan 8.290 nan 0.000 0.568 241 A N -0.304 122.526 122.820 0.018 0.000 2.366 241 A HA 0.620 4.941 4.320 0.001 0.000 0.272 241 A C 1.127 178.700 177.584 -0.019 0.000 1.135 241 A CA 0.592 52.626 52.037 -0.005 0.000 0.804 241 A CB 0.344 19.343 19.000 -0.001 0.000 1.064 241 A HN 0.643 nan 8.150 nan 0.000 0.499 242 D N 0.960 121.340 120.400 -0.034 0.000 2.317 242 D HA 0.204 4.844 4.640 0.001 0.000 0.211 242 D C 0.588 176.849 176.300 -0.066 0.000 0.966 242 D CA 1.652 55.625 54.000 -0.044 0.000 0.876 242 D CB 0.266 41.042 40.800 -0.041 0.000 0.927 242 D HN 0.685 nan 8.370 nan 0.000 0.519 243 A N 0.228 123.002 122.820 -0.077 0.000 2.566 243 A HA 0.508 4.828 4.320 0.001 0.000 0.297 243 A C -1.344 176.149 177.584 -0.150 0.000 1.059 243 A CA -0.560 51.407 52.037 -0.116 0.000 0.691 243 A CB 1.866 20.797 19.000 -0.115 0.000 1.282 243 A HN -0.085 nan 8.150 nan 0.000 0.401 244 V N 2.554 122.322 119.914 -0.243 0.000 2.577 244 V HA 0.458 4.579 4.120 0.001 0.000 0.303 244 V C -0.692 175.110 176.094 -0.487 0.000 1.042 244 V CA -0.176 61.902 62.300 -0.369 0.000 0.872 244 V CB 1.746 33.273 31.823 -0.494 0.000 0.998 244 V HN 0.741 nan 8.190 nan 0.000 0.423 245 I N 3.855 124.197 120.570 -0.380 0.000 2.337 245 I HA 0.315 4.486 4.170 0.001 0.000 0.285 245 I C -0.424 175.480 176.117 -0.356 0.000 1.041 245 I CA -0.185 60.916 61.300 -0.331 0.000 1.199 245 I CB 1.181 39.051 38.000 -0.216 0.000 1.370 245 I HN 0.545 nan 8.210 nan 0.000 0.470 246 D N 7.541 127.694 120.400 -0.411 0.000 2.380 246 D HA 0.196 4.837 4.640 0.001 0.000 0.230 246 D C 0.564 176.734 176.300 -0.215 0.000 1.154 246 D CA -0.132 53.684 54.000 -0.306 0.000 0.859 246 D CB 1.211 41.883 40.800 -0.214 0.000 1.045 246 D HN 0.459 nan 8.370 nan 0.000 0.495 247 L N 3.187 124.275 121.223 -0.224 0.000 2.627 247 L HA 0.209 4.549 4.340 0.001 0.000 0.232 247 L C 1.459 178.104 176.870 -0.374 0.000 1.150 247 L CA 0.011 54.725 54.840 -0.210 0.000 0.917 247 L CB -0.149 41.822 42.059 -0.146 0.000 1.104 247 L HN 0.344 nan 8.230 nan 0.000 0.445 248 N N -0.708 117.714 118.700 -0.465 0.000 2.909 248 N HA 0.062 4.803 4.740 0.001 0.000 0.243 248 N C -0.095 175.125 175.510 -0.482 0.000 1.018 248 N CA -0.228 52.251 53.050 -0.953 0.000 1.068 248 N CB 0.631 38.681 38.487 -0.728 0.000 1.651 248 N HN 0.108 nan 8.380 nan 0.000 0.509 249 N N 1.608 120.216 118.700 -0.153 0.000 2.738 249 N HA -0.127 4.613 4.740 0.001 0.000 0.249 249 N C -0.805 174.755 175.510 0.083 0.000 1.047 249 N CA 0.824 53.891 53.050 0.029 0.000 0.707 249 N CB -1.249 37.265 38.487 0.044 0.000 0.937 249 N HN 0.376 nan 8.380 nan 0.000 0.545 250 S N -1.553 114.211 115.700 0.107 0.000 2.722 250 S HA 0.456 4.926 4.470 0.001 0.000 0.292 250 S C 1.243 175.935 174.600 0.155 0.000 1.135 250 S CA -0.792 57.536 58.200 0.214 0.000 1.003 250 S CB 2.187 65.594 63.200 0.344 0.000 1.067 250 S HN 0.030 nan 8.310 nan 0.000 0.546 251 E N 0.852 121.138 120.200 0.144 0.000 2.160 251 E HA -0.166 4.185 4.350 0.001 0.000 0.195 251 E C 1.716 178.376 176.600 0.101 0.000 0.991 251 E CA 1.214 57.676 56.400 0.103 0.000 0.810 251 E CB -0.288 29.466 29.700 0.089 0.000 0.742 251 E HN 0.767 nan 8.360 nan 0.000 0.466 252 K N 0.347 120.818 120.400 0.118 0.000 2.001 252 K HA -0.126 4.195 4.320 0.001 0.000 0.208 252 K C 2.275 178.943 176.600 0.112 0.000 1.048 252 K CA 2.004 58.352 56.287 0.102 0.000 0.932 252 K CB -0.131 32.436 32.500 0.112 0.000 0.715 252 K HN 0.198 nan 8.250 nan 0.000 0.437 253 T N -0.470 114.188 114.554 0.173 0.000 2.821 253 T HA -0.076 4.274 4.350 0.001 0.000 0.267 253 T C 1.940 176.798 174.700 0.264 0.000 1.046 253 T CA 0.957 63.234 62.100 0.294 0.000 1.139 253 T CB -0.339 68.712 68.868 0.305 0.000 0.871 253 T HN 0.177 nan 8.240 nan 0.000 0.454 254 L N 2.067 123.392 121.223 0.169 0.000 2.465 254 L HA 0.057 4.398 4.340 0.001 0.000 0.224 254 L C 2.809 179.730 176.870 0.084 0.000 1.145 254 L CA 1.121 56.012 54.840 0.084 0.000 0.834 254 L CB -0.519 41.559 42.059 0.032 0.000 0.944 254 L HN 0.515 nan 8.230 nan 0.000 0.451 255 S N -1.527 114.238 115.700 0.109 0.000 2.593 255 S HA 0.141 4.612 4.470 0.001 0.000 0.217 255 S C 1.433 176.136 174.600 0.171 0.000 0.966 255 S CA -0.024 58.274 58.200 0.163 0.000 0.914 255 S CB 0.134 63.382 63.200 0.079 0.000 0.776 255 S HN 0.364 nan 8.310 nan 0.000 0.523 256 I N -1.134 119.451 120.570 0.026 0.000 3.632 256 I HA 0.183 4.353 4.170 0.001 0.000 0.246 256 I C 1.594 177.630 176.117 -0.134 0.000 1.125 256 I CA 0.002 61.194 61.300 -0.180 0.000 1.519 256 I CB -0.183 37.431 38.000 -0.643 0.000 1.555 256 I HN 0.100 nan 8.210 nan 0.000 0.452 257 Y N 1.255 121.688 120.300 0.222 0.000 2.274 257 Y HA -0.077 4.474 4.550 0.001 0.000 0.290 257 Y C -0.645 175.372 175.900 0.194 0.000 1.145 257 Y CA 0.891 59.142 58.100 0.250 0.000 1.203 257 Y CB -2.351 36.309 38.460 0.332 0.000 0.984 257 Y HN 0.202 nan 8.280 nan 0.000 0.533 258 P HA -0.177 nan 4.420 nan 0.000 0.221 258 P C 0.612 177.787 177.300 -0.209 0.000 1.145 258 P CA 1.606 64.467 63.100 -0.398 0.000 0.795 258 P CB -0.245 31.034 31.700 -0.702 0.000 0.775 259 Y N -2.383 118.035 120.300 0.197 0.000 2.490 259 Y HA 0.103 4.654 4.550 0.001 0.000 0.281 259 Y C 1.900 177.883 175.900 0.139 0.000 1.174 259 Y CA 0.236 58.464 58.100 0.213 0.000 1.295 259 Y CB -0.360 38.178 38.460 0.130 0.000 1.062 259 Y HN -0.179 nan 8.280 nan 0.000 0.522 260 V N 0.527 120.580 119.914 0.233 0.000 3.376 260 V HA 0.218 4.339 4.120 0.001 0.000 0.313 260 V C 0.291 176.463 176.094 0.131 0.000 1.393 260 V CA -0.047 62.361 62.300 0.179 0.000 1.125 260 V CB -0.574 31.368 31.823 0.198 0.000 1.037 260 V HN 0.120 nan 8.190 nan 0.000 0.440 261 L N 1.803 123.092 121.223 0.110 0.000 2.426 261 L HA 0.500 4.841 4.340 0.001 0.000 0.271 261 L C 0.897 177.790 176.870 0.038 0.000 1.169 261 L CA 0.344 55.214 54.840 0.050 0.000 0.836 261 L CB 0.878 42.924 42.059 -0.022 0.000 1.112 261 L HN 0.304 nan 8.230 nan 0.000 0.465 262 A N 4.066 126.894 122.820 0.013 0.000 2.259 262 A HA 0.344 4.664 4.320 0.001 0.000 0.278 262 A C -0.018 177.566 177.584 0.000 0.000 1.107 262 A CA -0.544 51.499 52.037 0.010 0.000 0.828 262 A CB 0.293 19.292 19.000 -0.002 0.000 1.111 262 A HN 0.707 nan 8.150 nan 0.000 0.498 263 K N 0.391 120.793 120.400 0.005 0.000 2.436 263 K HA 0.142 4.463 4.320 0.001 0.000 0.275 263 K C 0.045 176.635 176.600 -0.018 0.000 0.999 263 K CA 0.442 56.729 56.287 0.000 0.000 0.980 263 K CB 0.202 32.706 32.500 0.007 0.000 0.919 263 K HN 0.715 nan 8.250 nan 0.000 0.484 264 Q N -1.200 118.584 119.800 -0.027 0.000 2.305 264 Q HA -0.171 4.169 4.340 0.001 0.000 0.203 264 Q C 0.414 176.375 176.000 -0.065 0.000 0.663 264 Q CA 0.761 56.540 55.803 -0.041 0.000 1.389 264 Q CB -1.713 27.008 28.738 -0.030 0.000 1.566 264 Q HN 0.937 nan 8.270 nan 0.000 0.755 265 G N 1.228 109.985 108.800 -0.072 0.000 2.484 265 G HA2 0.209 4.170 3.960 0.001 0.000 0.235 265 G HA3 0.209 4.170 3.960 0.001 0.000 0.235 265 G C -0.273 174.539 174.900 -0.146 0.000 1.282 265 G CA -0.075 44.971 45.100 -0.091 0.000 0.857 265 G HN 0.044 nan 8.290 nan 0.000 0.571 266 K N 1.040 121.358 120.400 -0.136 0.000 2.307 266 K HA 0.191 4.512 4.320 0.001 0.000 0.263 266 K C -1.523 174.982 176.600 -0.159 0.000 0.973 266 K CA -0.614 55.579 56.287 -0.158 0.000 0.846 266 K CB 2.128 34.556 32.500 -0.120 0.000 1.100 266 K HN 0.546 nan 8.250 nan 0.000 0.438 267 Y N 3.238 123.332 120.300 -0.343 0.000 2.504 267 Y HA 0.166 4.716 4.550 0.001 0.000 0.339 267 Y C -0.526 175.296 175.900 -0.131 0.000 0.974 267 Y CA -0.725 57.219 58.100 -0.260 0.000 1.232 267 Y CB 0.694 38.913 38.460 -0.403 0.000 1.108 267 Y HN 0.233 nan 8.280 nan 0.000 0.509 268 V N 7.671 127.438 119.914 -0.244 0.000 2.408 268 V HA 0.164 4.284 4.120 0.001 0.000 0.267 268 V C 0.077 176.084 176.094 -0.144 0.000 1.047 268 V CA -0.228 61.986 62.300 -0.144 0.000 0.937 268 V CB 0.540 32.266 31.823 -0.161 0.000 0.999 268 V HN 0.738 nan 8.190 nan 0.000 0.472 269 M N 5.169 124.767 119.600 -0.004 0.000 2.111 269 M HA 0.297 4.777 4.480 0.001 0.000 0.351 269 M C 0.430 176.713 176.300 -0.028 0.000 1.214 269 M CA -0.112 55.203 55.300 0.025 0.000 1.120 269 M CB 1.276 33.957 32.600 0.136 0.000 1.443 269 M HN 0.462 nan 8.290 nan 0.000 0.429 270 V N 1.510 121.383 119.914 -0.068 0.000 2.908 270 V HA 0.185 4.306 4.120 0.001 0.000 0.240 270 V C 1.364 177.424 176.094 -0.056 0.000 1.117 270 V CA 0.532 62.787 62.300 -0.075 0.000 1.133 270 V CB -0.071 31.695 31.823 -0.094 0.000 0.857 270 V HN 0.956 nan 8.190 nan 0.000 0.478 271 G N 0.199 108.951 108.800 -0.080 0.000 2.559 271 G HA2 0.283 4.244 3.960 0.001 0.000 0.235 271 G HA3 0.283 4.244 3.960 0.001 0.000 0.235 271 G C -0.099 174.813 174.900 0.020 0.000 1.266 271 G CA -0.005 45.044 45.100 -0.085 0.000 0.847 271 G HN 0.364 nan 8.290 nan 0.000 0.583 272 L N 1.891 123.220 121.223 0.176 0.000 3.255 272 L HA 0.247 4.588 4.340 0.001 0.000 0.293 272 L C 0.975 177.963 176.870 0.197 0.000 1.302 272 L CA -0.451 54.496 54.840 0.178 0.000 0.977 272 L CB 0.135 42.320 42.059 0.210 0.000 1.390 272 L HN 0.439 nan 8.230 nan 0.000 0.588 273 F N 1.471 121.437 119.950 0.027 0.000 2.269 273 F HA 0.086 4.614 4.527 0.001 0.000 0.301 273 F C 1.691 177.504 175.800 0.021 0.000 1.082 273 F CA 0.722 58.763 58.000 0.069 0.000 1.360 273 F CB -0.545 38.531 39.000 0.127 0.000 1.041 273 F HN 0.261 nan 8.300 nan 0.000 0.512 274 G N 0.072 108.991 108.800 0.198 0.000 3.391 274 G HA2 0.426 4.387 3.960 0.001 0.000 0.683 274 G HA3 0.426 4.387 3.960 0.001 0.000 0.683 274 G C -0.660 174.311 174.900 0.119 0.000 1.071 274 G CA -0.391 44.778 45.100 0.114 0.000 0.904 274 G HN 0.907 nan 8.290 nan 0.000 0.452 275 A N 2.254 125.126 122.820 0.086 0.000 2.522 275 A HA 0.778 5.098 4.320 0.001 0.000 0.291 275 A C -1.302 176.304 177.584 0.037 0.000 1.039 275 A CA -0.517 51.562 52.037 0.070 0.000 0.643 275 A CB 0.989 20.043 19.000 0.090 0.000 1.310 275 A HN 0.690 nan 8.150 nan 0.000 0.436 276 D N 0.905 121.318 120.400 0.021 0.000 2.217 276 D HA 0.468 5.109 4.640 0.001 0.000 0.243 276 D C -0.598 175.679 176.300 -0.037 0.000 1.054 276 D CA -0.230 53.765 54.000 -0.008 0.000 0.838 276 D CB 2.147 42.944 40.800 -0.004 0.000 1.162 276 D HN 0.491 nan 8.370 nan 0.000 0.472 277 L N 1.955 123.124 121.223 -0.091 0.000 2.367 277 L HA 0.211 4.551 4.340 0.001 0.000 0.275 277 L C -0.437 176.342 176.870 -0.152 0.000 1.129 277 L CA 0.365 55.092 54.840 -0.188 0.000 0.839 277 L CB 0.128 41.984 42.059 -0.339 0.000 1.133 277 L HN 0.203 nan 8.230 nan 0.000 0.453 278 K N 5.768 126.103 120.400 -0.108 0.000 2.579 278 K HA 0.391 4.712 4.320 0.001 0.000 0.250 278 K C -1.870 174.773 176.600 0.072 0.000 0.952 278 K CA -0.562 55.715 56.287 -0.017 0.000 0.857 278 K CB 1.710 34.227 32.500 0.027 0.000 1.123 278 K HN 0.521 nan 8.250 nan 0.000 0.433 279 Y N 0.743 120.962 120.300 -0.136 0.000 2.479 279 Y HA 0.160 4.711 4.550 0.001 0.000 0.338 279 Y C -0.810 175.110 175.900 0.034 0.000 1.055 279 Y CA -1.012 57.035 58.100 -0.088 0.000 1.023 279 Y CB 1.255 39.548 38.460 -0.278 0.000 1.287 279 Y HN 0.598 nan 8.280 nan 0.000 0.447 280 H N 4.224 123.135 119.070 -0.265 0.000 3.091 280 H HA 0.327 4.884 4.556 0.001 0.000 0.289 280 H C 0.916 176.204 175.328 -0.065 0.000 0.995 280 H CA 0.751 56.707 56.048 -0.152 0.000 1.461 280 H CB 1.250 30.905 29.762 -0.179 0.000 1.510 280 H HN 0.852 nan 8.280 nan 0.000 0.546 281 A N 7.129 129.799 122.820 -0.251 0.000 1.892 281 A HA -0.141 4.180 4.320 0.001 0.000 0.218 281 A C -0.320 177.168 177.584 -0.160 0.000 1.188 281 A CA 1.463 53.413 52.037 -0.146 0.000 0.631 281 A CB -1.330 17.586 19.000 -0.139 0.000 0.822 281 A HN 0.676 nan 8.150 nan 0.000 0.447 282 P HA -0.139 nan 4.420 nan 0.000 0.218 282 P C 1.352 178.636 177.300 -0.028 0.000 1.146 282 P CA 0.846 63.849 63.100 -0.162 0.000 0.813 282 P CB -0.112 31.476 31.700 -0.186 0.000 0.778 283 L N -1.637 119.584 121.223 -0.004 0.000 2.093 283 L HA -0.122 4.219 4.340 0.001 0.000 0.208 283 L C 2.315 179.298 176.870 0.189 0.000 1.085 283 L CA 1.173 56.062 54.840 0.082 0.000 0.755 283 L CB -0.622 41.417 42.059 -0.033 0.000 0.904 283 L HN -0.033 nan 8.230 nan 0.000 0.435 284 I N -0.671 120.041 120.570 0.237 0.000 2.252 284 I HA -0.250 3.921 4.170 0.001 0.000 0.245 284 I C 2.461 178.644 176.117 0.110 0.000 1.102 284 I CA 1.432 62.875 61.300 0.238 0.000 1.385 284 I CB -0.495 37.661 38.000 0.260 0.000 1.064 284 I HN 0.253 nan 8.210 nan 0.000 0.414 285 T N 1.443 116.039 114.554 0.069 0.000 2.668 285 T HA -0.080 4.270 4.350 0.001 0.000 0.262 285 T C 1.951 176.671 174.700 0.033 0.000 1.045 285 T CA 1.176 63.297 62.100 0.036 0.000 1.152 285 T CB -0.391 68.485 68.868 0.013 0.000 0.864 285 T HN 0.220 nan 8.240 nan 0.000 0.419 286 L N 1.110 122.354 121.223 0.036 0.000 2.265 286 L HA -0.027 4.314 4.340 0.001 0.000 0.215 286 L C 1.937 178.829 176.870 0.038 0.000 1.117 286 L CA 0.850 55.710 54.840 0.033 0.000 0.782 286 L CB -0.393 41.687 42.059 0.035 0.000 0.914 286 L HN 0.236 nan 8.230 nan 0.000 0.441 287 N N -0.421 118.310 118.700 0.051 0.000 2.205 287 N HA 0.008 4.749 4.740 0.001 0.000 0.201 287 N C -0.087 175.437 175.510 0.022 0.000 1.128 287 N CA 0.080 53.157 53.050 0.045 0.000 0.867 287 N CB 0.530 39.061 38.487 0.072 0.000 0.996 287 N HN 0.177 nan 8.380 nan 0.000 0.503 288 E N 0.264 120.476 120.200 0.021 0.000 2.328 288 E HA -0.162 4.188 4.350 0.001 0.000 0.233 288 E C -0.002 176.581 176.600 -0.028 0.000 1.219 288 E CA 0.179 56.580 56.400 0.002 0.000 0.717 288 E CB -1.723 27.975 29.700 -0.003 0.000 1.210 288 E HN 0.218 nan 8.360 nan 0.000 0.381 289 V N -2.205 117.684 119.914 -0.041 0.000 3.083 289 V HA 0.397 4.517 4.120 0.001 0.000 0.306 289 V C 0.392 176.365 176.094 -0.201 0.000 1.077 289 V CA -0.428 61.781 62.300 -0.152 0.000 1.073 289 V CB 1.484 33.166 31.823 -0.234 0.000 1.081 289 V HN 0.182 nan 8.190 nan 0.000 0.474 290 Q N 0.891 120.493 119.800 -0.329 0.000 2.347 290 Q HA 0.581 4.921 4.340 0.001 0.000 0.271 290 Q C -1.932 173.802 176.000 -0.443 0.000 1.064 290 Q CA -0.352 55.298 55.803 -0.255 0.000 0.800 290 Q CB 2.730 31.396 28.738 -0.120 0.000 1.304 290 Q HN 0.735 nan 8.270 nan 0.000 0.438 291 F N 2.422 122.349 119.950 -0.039 0.000 2.361 291 F HA 0.492 5.020 4.527 0.001 0.000 0.364 291 F C -0.198 175.602 175.800 -0.000 0.000 1.117 291 F CA -0.495 57.495 58.000 -0.016 0.000 1.071 291 F CB 0.876 39.824 39.000 -0.086 0.000 1.188 291 F HN 0.306 nan 8.300 nan 0.000 0.464 292 I N 2.887 123.531 120.570 0.122 0.000 2.389 292 I HA 0.459 4.629 4.170 0.001 0.000 0.288 292 I C 0.523 176.671 176.117 0.052 0.000 0.999 292 I CA -0.724 60.612 61.300 0.061 0.000 1.129 292 I CB 1.686 39.687 38.000 0.002 0.000 1.288 292 I HN 0.651 nan 8.210 nan 0.000 0.444 293 G N 3.213 112.038 108.800 0.041 0.000 2.415 293 G HA2 0.446 4.407 3.960 0.001 0.000 0.269 293 G HA3 0.446 4.407 3.960 0.001 0.000 0.269 293 G C -0.705 174.191 174.900 -0.006 0.000 1.209 293 G CA -0.172 44.938 45.100 0.016 0.000 0.835 293 G HN 0.484 nan 8.290 nan 0.000 0.534 294 S N 0.413 116.094 115.700 -0.031 0.000 2.614 294 S HA 0.568 5.039 4.470 0.001 0.000 0.288 294 S C -1.316 173.235 174.600 -0.082 0.000 1.137 294 S CA -0.582 57.590 58.200 -0.046 0.000 0.992 294 S CB 1.234 64.393 63.200 -0.069 0.000 1.026 294 S HN 0.625 nan 8.310 nan 0.000 0.486 295 L N 7.359 128.538 121.223 -0.073 0.000 2.381 295 L HA 0.645 4.985 4.340 0.001 0.000 0.274 295 L C 0.651 177.346 176.870 -0.292 0.000 0.988 295 L CA -0.013 54.733 54.840 -0.158 0.000 0.824 295 L CB 1.326 43.347 42.059 -0.064 0.000 1.263 295 L HN 0.831 nan 8.230 nan 0.000 0.410 296 V N 2.582 122.157 119.914 -0.564 0.000 0.690 296 V HA -0.114 4.007 4.120 0.001 0.000 0.092 296 V C 0.447 176.181 176.094 -0.599 0.000 0.783 296 V CA 0.835 62.634 62.300 -0.835 0.000 3.099 296 V CB -2.114 28.582 31.823 -1.878 0.000 0.191 296 V HN 1.817 nan 8.190 nan 0.000 0.090 297 G N 0.026 108.389 108.800 -0.728 0.000 2.547 297 G HA2 0.684 4.645 3.960 0.001 0.000 0.291 297 G HA3 0.684 4.645 3.960 0.001 0.000 0.291 297 G C -1.163 173.435 174.900 -0.502 0.000 1.471 297 G CA -0.298 44.457 45.100 -0.576 0.000 0.798 297 G HN 1.809 nan 8.290 nan 0.000 0.504 298 N N -0.501 118.002 118.700 -0.328 0.000 2.476 298 N HA 0.246 4.987 4.740 0.001 0.000 0.287 298 N C 1.074 176.657 175.510 0.122 0.000 1.262 298 N CA -0.640 52.412 53.050 0.004 0.000 0.980 298 N CB 0.653 39.212 38.487 0.120 0.000 1.163 298 N HN 0.352 nan 8.380 nan 0.000 0.592 299 Q N -0.617 119.286 119.800 0.171 0.000 2.234 299 Q HA -0.138 4.203 4.340 0.001 0.000 0.206 299 Q C 1.544 177.656 176.000 0.186 0.000 0.980 299 Q CA 1.290 57.214 55.803 0.202 0.000 0.869 299 Q CB -0.414 28.408 28.738 0.140 0.000 0.912 299 Q HN 0.764 nan 8.270 nan 0.000 0.436 300 S N 0.699 116.478 115.700 0.132 0.000 2.371 300 S HA -0.123 4.347 4.470 0.001 0.000 0.224 300 S C 1.319 175.982 174.600 0.104 0.000 1.029 300 S CA 1.095 59.360 58.200 0.108 0.000 0.978 300 S CB 0.061 63.320 63.200 0.098 0.000 0.833 300 S HN 0.274 nan 8.310 nan 0.000 0.466 301 D N 0.451 120.928 120.400 0.129 0.000 2.117 301 D HA -0.072 4.569 4.640 0.001 0.000 0.197 301 D C 1.581 177.872 176.300 -0.015 0.000 0.987 301 D CA 0.873 54.961 54.000 0.146 0.000 0.829 301 D CB -0.514 40.381 40.800 0.158 0.000 0.961 301 D HN 0.474 nan 8.370 nan 0.000 0.460 302 F N 1.541 121.452 119.950 -0.066 0.000 2.102 302 F HA -0.160 4.368 4.527 0.001 0.000 0.298 302 F C 2.135 177.821 175.800 -0.190 0.000 1.105 302 F CA 0.763 58.709 58.000 -0.090 0.000 1.239 302 F CB -0.410 38.603 39.000 0.022 0.000 0.991 302 F HN -0.110 nan 8.300 nan 0.000 0.474 303 L N 0.548 121.709 121.223 -0.103 0.000 2.046 303 L HA 0.015 4.356 4.340 0.001 0.000 0.208 303 L C 2.455 179.110 176.870 -0.358 0.000 1.077 303 L CA 2.245 56.970 54.840 -0.191 0.000 0.747 303 L CB -1.560 40.516 42.059 0.029 0.000 0.896 303 L HN 0.198 nan 8.230 nan 0.000 0.432 304 G N -0.353 108.210 108.800 -0.394 0.000 2.446 304 G HA2 -0.316 3.644 3.960 0.001 0.000 0.217 304 G HA3 -0.316 3.644 3.960 0.001 0.000 0.217 304 G C 1.578 175.967 174.900 -0.853 0.000 1.168 304 G CA 1.039 45.770 45.100 -0.614 0.000 0.771 304 G HN 0.437 nan 8.290 nan 0.000 0.551 305 I N 0.243 120.213 120.570 -0.999 0.000 2.439 305 I HA 0.045 4.216 4.170 0.001 0.000 0.251 305 I C 2.387 178.169 176.117 -0.558 0.000 1.139 305 I CA 0.787 61.670 61.300 -0.694 0.000 1.438 305 I CB -0.072 37.642 38.000 -0.477 0.000 1.085 305 I HN 0.027 nan 8.210 nan 0.000 0.427 306 M N 0.046 119.181 119.600 -0.775 0.000 2.200 306 M HA -0.087 4.393 4.480 0.001 0.000 0.265 306 M C 2.563 178.459 176.300 -0.672 0.000 1.066 306 M CA 1.773 56.513 55.300 -0.934 0.000 1.127 306 M CB -1.652 29.866 32.600 -1.803 0.000 1.379 306 M HN 0.497 nan 8.290 nan 0.000 0.420 307 S N 0.670 116.058 115.700 -0.521 0.000 2.368 307 S HA -0.124 4.347 4.470 0.001 0.000 0.224 307 S C 1.979 176.484 174.600 -0.159 0.000 1.029 307 S CA 0.958 59.031 58.200 -0.210 0.000 0.988 307 S CB -0.991 62.142 63.200 -0.112 0.000 0.838 307 S HN 0.364 nan 8.310 nan 0.000 0.462 308 L N 2.090 123.194 121.223 -0.200 0.000 2.042 308 L HA 0.101 4.441 4.340 0.001 0.000 0.210 308 L C 2.685 179.492 176.870 -0.106 0.000 1.076 308 L CA 1.735 56.502 54.840 -0.122 0.000 0.749 308 L CB -1.158 40.832 42.059 -0.116 0.000 0.893 308 L HN 0.403 nan 8.230 nan 0.000 0.432 309 A N -1.271 121.457 122.820 -0.154 0.000 1.872 309 A HA -0.130 4.191 4.320 0.001 0.000 0.214 309 A C 2.177 179.716 177.584 -0.074 0.000 1.187 309 A CA 1.347 53.316 52.037 -0.113 0.000 0.614 309 A CB -0.549 18.361 19.000 -0.149 0.000 0.826 309 A HN 0.452 nan 8.150 nan 0.000 0.442 310 E N -0.023 120.131 120.200 -0.078 0.000 2.204 310 E HA -0.075 4.275 4.350 0.001 0.000 0.194 310 E C 1.983 178.583 176.600 -0.000 0.000 0.989 310 E CA 0.996 57.392 56.400 -0.007 0.000 0.824 310 E CB -0.313 29.428 29.700 0.069 0.000 0.756 310 E HN 0.553 nan 8.360 nan 0.000 0.477 311 A N -0.180 122.630 122.820 -0.017 0.000 2.235 311 A HA 0.215 4.535 4.320 0.001 0.000 0.208 311 A C 1.643 179.220 177.584 -0.011 0.000 1.172 311 A CA 1.050 53.082 52.037 -0.009 0.000 0.786 311 A CB -0.230 18.762 19.000 -0.013 0.000 0.804 311 A HN 0.259 nan 8.150 nan 0.000 0.479 312 G N -0.556 108.234 108.800 -0.017 0.000 2.143 312 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 312 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 312 G C 0.769 175.661 174.900 -0.014 0.000 0.991 312 G CA 0.756 45.848 45.100 -0.013 0.000 0.689 312 G HN 0.552 nan 8.290 nan 0.000 0.522 313 K N -0.688 119.701 120.400 -0.019 0.000 2.400 313 K HA 0.413 4.734 4.320 0.001 0.000 0.194 313 K C 0.973 177.566 176.600 -0.013 0.000 1.033 313 K CA 1.150 57.429 56.287 -0.013 0.000 1.021 313 K CB 0.609 33.102 32.500 -0.011 0.000 0.808 313 K HN 0.962 nan 8.250 nan 0.000 0.505 314 V N -2.366 117.536 119.914 -0.020 0.000 3.178 314 V HA 0.554 4.674 4.120 0.001 0.000 0.302 314 V C -1.629 174.453 176.094 -0.021 0.000 1.262 314 V CA -1.204 61.086 62.300 -0.016 0.000 1.030 314 V CB 2.213 34.027 31.823 -0.015 0.000 1.074 314 V HN -0.022 nan 8.190 nan 0.000 0.438 315 K N 2.181 122.573 120.400 -0.013 0.000 2.575 315 K HA 0.575 4.895 4.320 0.001 0.000 0.255 315 K C -3.192 173.407 176.600 -0.003 0.000 0.953 315 K CA -1.456 54.824 56.287 -0.011 0.000 0.840 315 K CB 2.787 35.282 32.500 -0.007 0.000 1.303 315 K HN 0.638 nan 8.250 nan 0.000 0.438 316 P HA 0.028 nan 4.420 nan 0.000 0.265 316 P C -0.705 176.603 177.300 0.013 0.000 1.193 316 P CA 0.361 63.468 63.100 0.011 0.000 0.765 316 P CB 0.429 32.138 31.700 0.016 0.000 0.823 317 M N 2.904 122.515 119.600 0.018 0.000 2.664 317 M HA 0.124 4.605 4.480 0.001 0.000 0.332 317 M C -0.654 175.659 176.300 0.021 0.000 1.354 317 M CA -0.361 54.950 55.300 0.017 0.000 1.399 317 M CB 0.158 32.769 32.600 0.018 0.000 1.224 317 M HN 0.019 nan 8.290 nan 0.000 0.479 318 V N 2.906 122.831 119.914 0.018 0.000 2.372 318 V HA 0.067 4.188 4.120 0.001 0.000 0.261 318 V C 1.339 177.442 176.094 0.016 0.000 1.055 318 V CA 0.053 62.364 62.300 0.019 0.000 0.930 318 V CB 0.352 32.185 31.823 0.016 0.000 1.031 318 V HN 0.849 nan 8.190 nan 0.000 0.479 319 T N 1.148 115.713 114.554 0.018 0.000 3.107 319 T HA 0.211 4.561 4.350 0.001 0.000 0.249 319 T C 0.324 175.031 174.700 0.011 0.000 1.096 319 T CA -0.057 62.052 62.100 0.015 0.000 1.012 319 T CB -0.140 68.740 68.868 0.020 0.000 0.977 319 T HN 0.750 nan 8.240 nan 0.000 0.527 320 K N 0.184 120.589 120.400 0.008 0.000 2.622 320 K HA 0.491 4.811 4.320 0.001 0.000 0.273 320 K C -1.497 175.102 176.600 -0.002 0.000 0.957 320 K CA -0.972 55.316 56.287 0.002 0.000 0.861 320 K CB 1.032 33.532 32.500 -0.000 0.000 1.405 320 K HN 0.100 nan 8.250 nan 0.000 0.406 321 T N -0.424 114.126 114.554 -0.007 0.000 2.906 321 T HA 0.820 5.171 4.350 0.001 0.000 0.295 321 T C -0.086 174.601 174.700 -0.021 0.000 1.061 321 T CA -0.958 61.135 62.100 -0.011 0.000 1.000 321 T CB 1.402 70.265 68.868 -0.008 0.000 1.103 321 T HN 0.811 nan 8.240 nan 0.000 0.486 322 M N -0.587 118.995 119.600 -0.030 0.000 3.008 322 M HA 0.599 5.080 4.480 0.001 0.000 0.271 322 M C -1.546 174.724 176.300 -0.050 0.000 1.265 322 M CA -1.334 53.941 55.300 -0.040 0.000 0.817 322 M CB 1.556 34.126 32.600 -0.049 0.000 1.638 322 M HN 0.372 nan 8.290 nan 0.000 0.479 323 K N 0.552 120.919 120.400 -0.055 0.000 2.168 323 K HA 0.270 4.590 4.320 0.001 0.000 0.258 323 K C 0.643 177.190 176.600 -0.088 0.000 1.010 323 K CA -0.561 55.690 56.287 -0.060 0.000 0.929 323 K CB 1.309 33.779 32.500 -0.050 0.000 0.998 323 K HN 0.591 nan 8.250 nan 0.000 0.479 324 L N 2.202 123.376 121.223 -0.082 0.000 2.043 324 L HA -0.223 4.118 4.340 0.001 0.000 0.212 324 L C 1.517 178.307 176.870 -0.133 0.000 1.075 324 L CA 2.020 56.793 54.840 -0.111 0.000 0.752 324 L CB -0.421 41.601 42.059 -0.062 0.000 0.891 324 L HN 0.602 nan 8.230 nan 0.000 0.432 325 E N 0.149 120.296 120.200 -0.089 0.000 2.265 325 E HA -0.176 4.175 4.350 0.001 0.000 0.196 325 E C 1.822 178.364 176.600 -0.097 0.000 0.996 325 E CA 1.149 57.501 56.400 -0.080 0.000 0.832 325 E CB -0.229 29.439 29.700 -0.053 0.000 0.756 325 E HN 0.648 nan 8.360 nan 0.000 0.491 326 E N -0.225 119.910 120.200 -0.109 0.000 2.476 326 E HA 0.140 4.491 4.350 0.001 0.000 0.191 326 E C 1.605 178.113 176.600 -0.153 0.000 1.064 326 E CA 0.248 56.583 56.400 -0.109 0.000 0.866 326 E CB 0.184 29.831 29.700 -0.088 0.000 0.952 326 E HN 0.241 nan 8.360 nan 0.000 0.492 327 A N 2.076 124.762 122.820 -0.224 0.000 1.903 327 A HA -0.291 4.030 4.320 0.001 0.000 0.219 327 A C 1.921 179.374 177.584 -0.219 0.000 1.191 327 A CA 1.629 53.463 52.037 -0.339 0.000 0.638 327 A CB -0.397 18.294 19.000 -0.515 0.000 0.823 327 A HN 0.218 nan 8.150 nan 0.000 0.451 328 N N -0.674 117.936 118.700 -0.150 0.000 2.223 328 N HA -0.152 4.588 4.740 0.001 0.000 0.185 328 N C 1.750 177.200 175.510 -0.100 0.000 1.016 328 N CA 1.435 54.422 53.050 -0.105 0.000 0.863 328 N CB -0.275 38.165 38.487 -0.078 0.000 0.983 328 N HN 0.815 nan 8.380 nan 0.000 0.429 329 E N 0.639 120.780 120.200 -0.099 0.000 2.112 329 E HA -0.013 4.337 4.350 0.001 0.000 0.190 329 E C 1.806 178.351 176.600 -0.092 0.000 0.979 329 E CA 0.648 56.997 56.400 -0.085 0.000 0.814 329 E CB 0.066 29.723 29.700 -0.072 0.000 0.762 329 E HN 0.260 nan 8.360 nan 0.000 0.460 330 A N 1.200 123.958 122.820 -0.105 0.000 1.933 330 A HA -0.139 4.181 4.320 0.001 0.000 0.218 330 A C 2.117 179.637 177.584 -0.106 0.000 1.175 330 A CA 1.152 53.132 52.037 -0.096 0.000 0.628 330 A CB -0.559 18.378 19.000 -0.105 0.000 0.814 330 A HN 0.323 nan 8.150 nan 0.000 0.444 331 I N -0.189 120.310 120.570 -0.119 0.000 2.315 331 I HA -0.203 3.968 4.170 0.001 0.000 0.248 331 I C 1.698 177.704 176.117 -0.185 0.000 1.117 331 I CA 1.219 62.435 61.300 -0.140 0.000 1.404 331 I CB -0.496 37.441 38.000 -0.106 0.000 1.071 331 I HN 0.230 nan 8.210 nan 0.000 0.419 332 D N 1.102 121.413 120.400 -0.148 0.000 2.117 332 D HA -0.157 4.483 4.640 0.001 0.000 0.197 332 D C 1.883 178.085 176.300 -0.163 0.000 0.987 332 D CA 1.117 55.027 54.000 -0.150 0.000 0.829 332 D CB -0.446 40.291 40.800 -0.106 0.000 0.961 332 D HN 0.301 nan 8.370 nan 0.000 0.460 333 N N 0.609 119.232 118.700 -0.128 0.000 2.104 333 N HA -0.102 4.639 4.740 0.001 0.000 0.190 333 N C 2.111 177.540 175.510 -0.136 0.000 1.024 333 N CA 0.491 53.482 53.050 -0.098 0.000 0.853 333 N CB -0.430 38.022 38.487 -0.059 0.000 1.008 333 N HN 0.280 nan 8.380 nan 0.000 0.424 334 L N 0.919 122.018 121.223 -0.207 0.000 2.056 334 L HA -0.087 4.254 4.340 0.001 0.000 0.207 334 L C 2.418 178.940 176.870 -0.580 0.000 1.078 334 L CA 1.021 55.675 54.840 -0.309 0.000 0.749 334 L CB -0.445 41.365 42.059 -0.416 0.000 0.901 334 L HN 0.236 nan 8.230 nan 0.000 0.433 335 E N 0.626 120.471 120.200 -0.591 0.000 2.085 335 E HA -0.221 4.129 4.350 0.001 0.000 0.194 335 E C 1.355 177.529 176.600 -0.709 0.000 0.994 335 E CA 1.240 57.255 56.400 -0.642 0.000 0.801 335 E CB 0.139 29.601 29.700 -0.396 0.000 0.743 335 E HN 0.456 nan 8.360 nan 0.000 0.453 336 N N 0.140 118.593 118.700 -0.411 0.000 2.383 336 N HA -0.036 4.704 4.740 0.001 0.000 0.192 336 N C -0.516 174.961 175.510 -0.056 0.000 1.141 336 N CA 0.283 53.199 53.050 -0.224 0.000 0.851 336 N CB 0.073 38.505 38.487 -0.092 0.000 0.976 336 N HN 0.110 nan 8.380 nan 0.000 0.465 337 F N 0.117 120.081 119.950 0.024 0.000 3.027 337 F HA -0.237 4.291 4.527 0.001 0.000 0.276 337 F C 0.958 176.787 175.800 0.048 0.000 0.967 337 F CA 0.314 58.357 58.000 0.071 0.000 0.929 337 F CB -1.589 37.474 39.000 0.104 0.000 0.873 337 F HN 0.007 nan 8.300 nan 0.000 0.787 338 K N -0.738 119.740 120.400 0.129 0.000 2.358 338 K HA 0.603 4.924 4.320 0.001 0.000 0.200 338 K C 0.985 177.629 176.600 0.073 0.000 1.030 338 K CA 0.865 57.204 56.287 0.087 0.000 1.097 338 K CB 0.658 33.179 32.500 0.034 0.000 0.862 338 K HN 0.355 nan 8.250 nan 0.000 0.534 339 A N 0.695 123.568 122.820 0.088 0.000 2.322 339 A HA 0.691 5.011 4.320 0.001 0.000 0.327 339 A C -0.865 176.775 177.584 0.093 0.000 1.134 339 A CA -0.635 51.446 52.037 0.072 0.000 0.831 339 A CB 1.718 20.748 19.000 0.051 0.000 1.288 339 A HN -0.047 nan 8.150 nan 0.000 0.472 340 V N 0.562 120.518 119.914 0.070 0.000 2.760 340 V HA 0.710 4.831 4.120 0.001 0.000 0.309 340 V C 0.512 176.640 176.094 0.057 0.000 1.077 340 V CA 1.130 63.471 62.300 0.068 0.000 0.910 340 V CB 1.042 32.897 31.823 0.052 0.000 1.008 340 V HN 2.764 nan 8.190 nan 0.000 0.424 341 G N 5.614 114.450 108.800 0.059 0.000 2.528 341 G HA2 -0.157 3.803 3.960 0.001 0.000 0.262 341 G HA3 -0.157 3.803 3.960 0.001 0.000 0.262 341 G C -0.467 174.468 174.900 0.058 0.000 1.200 341 G CA 0.542 45.672 45.100 0.050 0.000 0.951 341 G HN 1.314 nan 8.290 nan 0.000 0.566 342 R N 0.397 120.925 120.500 0.047 0.000 2.670 342 R HA 0.662 5.002 4.340 0.001 0.000 0.289 342 R C -0.264 176.057 176.300 0.035 0.000 0.965 342 R CA -0.409 55.720 56.100 0.048 0.000 0.899 342 R CB 1.308 31.637 30.300 0.049 0.000 1.173 342 R HN 0.707 nan 8.270 nan 0.000 0.456 343 Q N 1.541 121.360 119.800 0.032 0.000 2.245 343 Q HA 0.610 4.951 4.340 0.001 0.000 0.256 343 Q C -0.939 175.073 176.000 0.020 0.000 0.942 343 Q CA -1.032 54.781 55.803 0.016 0.000 0.896 343 Q CB 2.490 31.229 28.738 0.002 0.000 1.272 343 Q HN 0.276 nan 8.270 nan 0.000 0.442 344 V N 3.188 123.109 119.914 0.011 0.000 2.709 344 V HA 0.464 4.584 4.120 0.001 0.000 0.308 344 V C -0.545 175.548 176.094 -0.000 0.000 1.062 344 V CA -0.796 61.514 62.300 0.017 0.000 0.901 344 V CB 1.791 33.626 31.823 0.019 0.000 1.003 344 V HN 0.620 nan 8.190 nan 0.000 0.425 345 L N 3.909 125.135 121.223 0.005 0.000 2.344 345 L HA 0.815 5.155 4.340 0.001 0.000 0.272 345 L C -0.398 176.467 176.870 -0.008 0.000 1.035 345 L CA -0.676 54.149 54.840 -0.026 0.000 0.807 345 L CB 1.799 43.814 42.059 -0.074 0.000 1.237 345 L HN 0.366 nan 8.230 nan 0.000 0.442 346 V N 0.000 119.899 119.914 -0.024 0.000 2.409 346 V HA 0.000 4.121 4.120 0.001 0.000 0.244 346 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 346 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 346 V HN 0.000 nan 8.190 nan 0.000 0.556