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 2cwl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFLRIDRLQI ELPMPKEQDP NAAAAVQALL GGRFGEMSTL MNYMYQSFNF DATA SEQUENCE RGKKALKPYY DLIANIATEE LGHIELVAAT INSLLAKNPG KDLEEGVDPE DATA SEQUENCE SAPLGFAKDV RNAAHFIAGG ANSLVMGAMG EHWNGEYVFT SGNLILDLLH DATA SEQUENCE NFFLEVAART HKLRVYEMTD NPVAREMIGY LLVRGGVHAA AYGKALESLT DATA SEQUENCE GVEMTKMLPI PKIDNSKIPE AKKYMDLGFH RNLYRFSPED YRDLGLIWKG DATA SEQUENCE ASPEDGTEVV VVDGPPTGGP VFDAGHDAAE FAPEFHPGEL YEIAKKLY 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 0.000 176.088 176.300 -0.353 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 F N 1.028 121.012 119.950 0.057 0.000 2.613 2 F HA 0.837 5.369 4.527 0.009 0.000 0.314 2 F C -0.803 175.023 175.800 0.044 0.000 1.075 2 F CA -0.687 57.348 58.000 0.058 0.000 0.945 2 F CB 1.657 40.688 39.000 0.052 0.000 1.310 2 F HN 0.300 nan 8.300 nan 0.000 0.467 3 L N 1.201 122.559 121.223 0.225 0.000 2.301 3 L HA 0.711 5.056 4.340 0.008 0.000 0.264 3 L C -0.729 176.227 176.870 0.143 0.000 1.016 3 L CA -1.016 53.908 54.840 0.141 0.000 0.821 3 L CB 2.639 44.753 42.059 0.092 0.000 1.346 3 L HN 0.578 nan 8.230 nan 0.000 0.429 4 R N 1.060 121.618 120.500 0.098 0.000 2.686 4 R HA 0.719 5.064 4.340 0.008 0.000 0.286 4 R C -1.658 174.681 176.300 0.064 0.000 0.969 4 R CA -0.545 55.602 56.100 0.079 0.000 0.898 4 R CB 1.871 32.206 30.300 0.058 0.000 1.183 4 R HN 0.573 nan 8.270 nan 0.000 0.456 5 I N 2.538 123.145 120.570 0.061 0.000 2.406 5 I HA 0.156 4.330 4.170 0.008 0.000 0.290 5 I C -0.515 175.624 176.117 0.037 0.000 0.999 5 I CA -0.662 60.667 61.300 0.048 0.000 1.124 5 I CB 1.993 40.026 38.000 0.055 0.000 1.289 5 I HN 0.609 nan 8.210 nan 0.000 0.441 6 D N 6.978 127.396 120.400 0.029 0.000 2.671 6 D HA 0.184 4.828 4.640 0.008 0.000 0.228 6 D C -0.423 175.889 176.300 0.020 0.000 1.102 6 D CA 0.277 54.291 54.000 0.024 0.000 1.044 6 D CB 0.030 40.842 40.800 0.021 0.000 1.113 6 D HN 0.362 nan 8.370 nan 0.000 0.480 7 R N 0.813 121.325 120.500 0.020 0.000 2.668 7 R HA 0.416 4.761 4.340 0.008 0.000 0.272 7 R C -0.638 175.668 176.300 0.009 0.000 1.019 7 R CA -0.920 55.187 56.100 0.012 0.000 0.894 7 R CB 1.424 31.726 30.300 0.003 0.000 1.228 7 R HN 0.099 nan 8.270 nan 0.000 0.460 8 L N 1.797 123.020 121.223 0.001 0.000 2.453 8 L HA 0.158 4.502 4.340 0.008 0.000 0.261 8 L C 1.791 178.633 176.870 -0.047 0.000 1.179 8 L CA 0.021 54.854 54.840 -0.012 0.000 0.813 8 L CB 0.815 42.864 42.059 -0.016 0.000 1.110 8 L HN 0.718 nan 8.230 nan 0.000 0.466 9 Q N 1.283 121.052 119.800 -0.051 0.000 2.291 9 Q HA -0.063 4.282 4.340 0.008 0.000 0.206 9 Q C -0.057 175.772 176.000 -0.285 0.000 0.976 9 Q CA 1.073 56.822 55.803 -0.089 0.000 0.875 9 Q CB 0.179 28.947 28.738 0.049 0.000 0.927 9 Q HN 0.580 nan 8.270 nan 0.000 0.450 10 I N -4.004 116.374 120.570 -0.319 0.000 3.102 10 I HA 0.411 4.586 4.170 0.008 0.000 0.310 10 I C -0.983 175.032 176.117 -0.170 0.000 1.246 10 I CA -1.358 59.720 61.300 -0.370 0.000 0.979 10 I CB 1.895 39.455 38.000 -0.733 0.000 1.267 10 I HN -0.211 nan 8.210 nan 0.000 0.451 11 E N 3.560 123.708 120.200 -0.087 0.000 2.316 11 E HA 0.454 4.809 4.350 0.008 0.000 0.275 11 E C -1.584 175.010 176.600 -0.010 0.000 1.029 11 E CA -0.500 55.887 56.400 -0.022 0.000 0.871 11 E CB 1.050 30.758 29.700 0.014 0.000 1.022 11 E HN 0.574 nan 8.360 nan 0.000 0.418 12 L N 6.030 127.248 121.223 -0.009 0.000 2.331 12 L HA 0.516 4.860 4.340 0.008 0.000 0.275 12 L C -1.837 175.031 176.870 -0.003 0.000 1.022 12 L CA -2.266 52.564 54.840 -0.017 0.000 0.812 12 L CB 1.581 43.601 42.059 -0.066 0.000 1.257 12 L HN 0.617 nan 8.230 nan 0.000 0.435 13 P HA 0.157 nan 4.420 nan 0.000 0.274 13 P C -0.928 176.364 177.300 -0.014 0.000 1.231 13 P CA -0.526 62.574 63.100 0.001 0.000 0.790 13 P CB 0.762 32.462 31.700 0.001 0.000 0.951 14 M N 2.921 122.531 119.600 0.017 0.000 2.217 14 M HA 0.241 4.725 4.480 0.008 0.000 0.354 14 M C -1.905 174.400 176.300 0.007 0.000 1.225 14 M CA -2.376 52.950 55.300 0.042 0.000 1.137 14 M CB -0.158 32.489 32.600 0.078 0.000 1.576 14 M HN 0.257 nan 8.290 nan 0.000 0.461 15 P HA 0.176 nan 4.420 nan 0.000 0.271 15 P C -0.408 176.896 177.300 0.007 0.000 1.216 15 P CA -0.101 62.985 63.100 -0.024 0.000 0.776 15 P CB 0.887 32.559 31.700 -0.048 0.000 0.881 16 K N 0.445 120.839 120.400 -0.009 0.000 2.354 16 K HA 0.117 4.441 4.320 0.008 0.000 0.194 16 K C 0.601 177.191 176.600 -0.017 0.000 1.038 16 K CA 0.432 56.714 56.287 -0.008 0.000 1.052 16 K CB 0.427 32.919 32.500 -0.013 0.000 0.861 16 K HN 0.675 nan 8.250 nan 0.000 0.535 17 E N -1.340 118.846 120.200 -0.023 0.000 2.396 17 E HA 0.195 4.550 4.350 0.008 0.000 0.280 17 E C -1.231 175.346 176.600 -0.038 0.000 1.065 17 E CA -0.887 55.490 56.400 -0.038 0.000 0.831 17 E CB 0.666 30.337 29.700 -0.048 0.000 1.272 17 E HN -0.162 nan 8.360 nan 0.000 0.443 18 Q N 0.618 120.384 119.800 -0.057 0.000 2.314 18 Q HA 0.215 4.559 4.340 0.008 0.000 0.258 18 Q C -1.014 174.966 176.000 -0.033 0.000 0.954 18 Q CA 0.126 55.906 55.803 -0.038 0.000 0.890 18 Q CB 0.739 29.432 28.738 -0.076 0.000 1.210 18 Q HN 0.388 nan 8.270 nan 0.000 0.410 19 D N 3.269 123.676 120.400 0.013 0.000 2.429 19 D HA 0.220 4.864 4.640 0.008 0.000 0.255 19 D C -2.234 174.119 176.300 0.089 0.000 1.257 19 D CA -1.960 52.056 54.000 0.028 0.000 0.890 19 D CB 1.319 42.120 40.800 0.001 0.000 1.267 19 D HN 0.168 nan 8.370 nan 0.000 0.521 20 P HA -0.119 nan 4.420 nan 0.000 0.214 20 P C 1.118 178.555 177.300 0.228 0.000 1.163 20 P CA 1.012 64.293 63.100 0.303 0.000 0.889 20 P CB 0.434 32.408 31.700 0.456 0.000 0.790 21 N N -0.951 117.846 118.700 0.163 0.000 2.309 21 N HA -0.085 4.660 4.740 0.008 0.000 0.182 21 N C 1.631 177.193 175.510 0.087 0.000 1.018 21 N CA 1.340 54.461 53.050 0.119 0.000 0.876 21 N CB -0.915 37.621 38.487 0.083 0.000 0.972 21 N HN 0.082 nan 8.380 nan 0.000 0.434 22 A N 0.770 123.629 122.820 0.065 0.000 1.898 22 A HA 0.094 4.419 4.320 0.008 0.000 0.216 22 A C 2.328 179.941 177.584 0.049 0.000 1.181 22 A CA 1.662 53.720 52.037 0.035 0.000 0.620 22 A CB -0.764 18.240 19.000 0.007 0.000 0.819 22 A HN 0.280 nan 8.150 nan 0.000 0.442 23 A N -0.047 122.812 122.820 0.066 0.000 1.933 23 A HA 0.164 4.488 4.320 0.008 0.000 0.218 23 A C 2.474 180.169 177.584 0.185 0.000 1.175 23 A CA 2.002 54.079 52.037 0.067 0.000 0.628 23 A CB -0.955 18.028 19.000 -0.028 0.000 0.814 23 A HN 1.038 nan 8.150 nan 0.000 0.444 24 A N -0.234 122.721 122.820 0.225 0.000 1.933 24 A HA 0.168 4.492 4.320 0.008 0.000 0.218 24 A C 2.454 180.093 177.584 0.091 0.000 1.175 24 A CA 2.036 54.178 52.037 0.176 0.000 0.628 24 A CB -0.846 18.225 19.000 0.118 0.000 0.814 24 A HN 0.994 nan 8.150 nan 0.000 0.444 25 A N -0.682 122.182 122.820 0.072 0.000 1.897 25 A HA 0.072 4.397 4.320 0.008 0.000 0.215 25 A C 2.124 179.738 177.584 0.050 0.000 1.181 25 A CA 1.494 53.558 52.037 0.045 0.000 0.620 25 A CB -0.831 18.187 19.000 0.030 0.000 0.821 25 A HN 0.384 nan 8.150 nan 0.000 0.443 26 V N 0.487 120.434 119.914 0.055 0.000 2.720 26 V HA -0.251 3.873 4.120 0.008 0.000 0.256 26 V C 2.552 178.684 176.094 0.063 0.000 1.082 26 V CA 1.786 64.116 62.300 0.050 0.000 1.101 26 V CB -0.775 31.066 31.823 0.030 0.000 0.693 26 V HN 0.535 nan 8.190 nan 0.000 0.479 27 Q N -0.053 119.797 119.800 0.083 0.000 2.234 27 Q HA -0.188 4.157 4.340 0.008 0.000 0.206 27 Q C 2.470 178.519 176.000 0.082 0.000 0.980 27 Q CA 1.738 57.594 55.803 0.087 0.000 0.869 27 Q CB -0.482 28.308 28.738 0.086 0.000 0.912 27 Q HN 0.688 nan 8.270 nan 0.000 0.436 28 A N 0.732 123.599 122.820 0.078 0.000 1.978 28 A HA -0.125 4.200 4.320 0.008 0.000 0.220 28 A C 1.988 179.651 177.584 0.132 0.000 1.170 28 A CA 0.952 53.050 52.037 0.102 0.000 0.636 28 A CB -0.501 18.546 19.000 0.079 0.000 0.810 28 A HN 0.346 nan 8.150 nan 0.000 0.448 29 L N -1.261 120.024 121.223 0.103 0.000 2.599 29 L HA 0.080 4.424 4.340 0.008 0.000 0.230 29 L C 1.981 178.891 176.870 0.066 0.000 1.141 29 L CA 0.040 54.934 54.840 0.091 0.000 0.877 29 L CB -0.169 41.930 42.059 0.066 0.000 1.009 29 L HN 0.423 nan 8.230 nan 0.000 0.447 30 L N -0.549 120.715 121.223 0.069 0.000 2.670 30 L HA 0.390 4.734 4.340 0.008 0.000 0.177 30 L C 1.881 178.788 176.870 0.061 0.000 1.181 30 L CA 1.366 56.232 54.840 0.042 0.000 0.856 30 L CB -0.582 41.499 42.059 0.036 0.000 1.205 30 L HN -0.070 nan 8.230 nan 0.000 0.506 31 G N -0.367 108.509 108.800 0.127 0.000 3.126 31 G HA2 0.323 4.288 3.960 0.008 0.000 0.224 31 G HA3 0.323 4.288 3.960 0.008 0.000 0.224 31 G C 0.625 175.764 174.900 0.400 0.000 1.142 31 G CA 0.293 45.555 45.100 0.271 0.000 0.759 31 G HN 0.572 nan 8.290 nan 0.000 0.550 32 G N -0.426 108.511 108.800 0.228 0.000 2.651 32 G HA2 0.270 4.235 3.960 0.008 0.000 0.260 32 G HA3 0.270 4.235 3.960 0.008 0.000 0.260 32 G C 0.953 175.793 174.900 -0.099 0.000 1.216 32 G CA -0.466 44.710 45.100 0.127 0.000 0.913 32 G HN 0.215 nan 8.290 nan 0.000 0.535 33 R N -0.622 119.560 120.500 -0.530 0.000 2.117 33 R HA -0.099 4.246 4.340 0.008 0.000 0.243 33 R C 0.741 176.440 176.300 -1.003 0.000 1.143 33 R CA 1.462 56.746 56.100 -1.359 0.000 0.968 33 R CB -0.221 29.358 30.300 -1.202 0.000 0.863 33 R HN 0.448 nan 8.270 nan 0.000 0.444 34 F N -0.144 119.659 119.950 -0.245 0.000 2.772 34 F HA 0.374 4.906 4.527 0.007 0.000 0.302 34 F C 0.957 176.683 175.800 -0.125 0.000 1.136 34 F CA -0.222 57.622 58.000 -0.260 0.000 1.322 34 F CB 0.754 39.406 39.000 -0.581 0.000 0.967 34 F HN 0.011 nan 8.300 nan 0.000 0.513 35 G N -0.255 108.588 108.800 0.072 0.000 2.588 35 G HA2 0.128 4.093 3.960 0.008 0.000 0.281 35 G HA3 0.128 4.093 3.960 0.008 0.000 0.281 35 G C 0.874 175.804 174.900 0.050 0.000 1.236 35 G CA -0.287 44.865 45.100 0.088 0.000 0.969 35 G HN 0.103 nan 8.290 nan 0.000 0.504 36 E N -0.193 120.023 120.200 0.026 0.000 2.265 36 E HA -0.097 4.258 4.350 0.008 0.000 0.196 36 E C 2.499 179.047 176.600 -0.088 0.000 0.996 36 E CA 0.489 56.895 56.400 0.009 0.000 0.832 36 E CB -0.115 29.610 29.700 0.042 0.000 0.756 36 E HN 0.347 nan 8.360 nan 0.000 0.491 37 M N 0.238 119.736 119.600 -0.170 0.000 2.229 37 M HA -0.078 4.407 4.480 0.008 0.000 0.264 37 M C 2.140 178.246 176.300 -0.324 0.000 1.063 37 M CA 1.031 56.046 55.300 -0.475 0.000 1.114 37 M CB -0.592 31.428 32.600 -0.966 0.000 1.387 37 M HN -0.059 nan 8.290 nan 0.000 0.420 38 S N 0.210 115.962 115.700 0.087 0.000 2.371 38 S HA -0.086 4.389 4.470 0.008 0.000 0.224 38 S C 1.918 176.502 174.600 -0.026 0.000 1.029 38 S CA 1.790 60.157 58.200 0.280 0.000 0.978 38 S CB -0.378 62.954 63.200 0.220 0.000 0.833 38 S HN 0.638 nan 8.310 nan 0.000 0.466 39 T N 1.710 116.174 114.554 -0.150 0.000 2.746 39 T HA -0.052 4.303 4.350 0.008 0.000 0.267 39 T C 1.798 176.097 174.700 -0.670 0.000 1.039 39 T CA 1.143 62.954 62.100 -0.481 0.000 1.142 39 T CB -0.656 68.115 68.868 -0.161 0.000 0.866 39 T HN 0.225 nan 8.240 nan 0.000 0.444 40 L N 0.644 121.679 121.223 -0.312 0.000 1.970 40 L HA 0.033 4.378 4.340 0.008 0.000 0.212 40 L C 2.409 179.160 176.870 -0.199 0.000 1.071 40 L CA 1.966 56.657 54.840 -0.250 0.000 0.751 40 L CB -0.799 41.124 42.059 -0.225 0.000 0.889 40 L HN 0.111 nan 8.230 nan 0.000 0.432 41 M N -0.353 119.170 119.600 -0.128 0.000 2.296 41 M HA -0.148 4.337 4.480 0.008 0.000 0.265 41 M C 2.118 178.505 176.300 0.145 0.000 1.064 41 M CA 1.134 56.477 55.300 0.072 0.000 1.109 41 M CB -1.579 31.121 32.600 0.167 0.000 1.396 41 M HN 0.458 nan 8.290 nan 0.000 0.430 42 N N 0.026 118.738 118.700 0.021 0.000 2.058 42 N HA -0.162 4.583 4.740 0.008 0.000 0.191 42 N C 1.694 177.302 175.510 0.164 0.000 1.037 42 N CA 1.486 54.581 53.050 0.075 0.000 0.848 42 N CB -0.189 38.327 38.487 0.049 0.000 1.021 42 N HN 0.327 nan 8.380 nan 0.000 0.422 43 Y N 0.713 121.059 120.300 0.078 0.000 2.242 43 Y HA -0.029 4.527 4.550 0.009 0.000 0.291 43 Y C 2.358 178.205 175.900 -0.088 0.000 1.137 43 Y CA 0.357 58.469 58.100 0.020 0.000 1.181 43 Y CB -0.869 37.593 38.460 0.005 0.000 0.989 43 Y HN 0.028 nan 8.280 nan 0.000 0.527 44 M N -0.765 118.808 119.600 -0.044 0.000 2.067 44 M HA -0.211 4.274 4.480 0.008 0.000 0.260 44 M C 1.770 177.602 176.300 -0.781 0.000 1.069 44 M CA 1.862 56.913 55.300 -0.415 0.000 1.117 44 M CB -0.985 31.373 32.600 -0.402 0.000 1.334 44 M HN 0.214 nan 8.290 nan 0.000 0.407 45 Y N 0.083 120.154 120.300 -0.381 0.000 2.242 45 Y HA -0.174 4.381 4.550 0.008 0.000 0.291 45 Y C 2.479 178.368 175.900 -0.017 0.000 1.137 45 Y CA 1.771 59.756 58.100 -0.190 0.000 1.181 45 Y CB -0.574 37.897 38.460 0.017 0.000 0.989 45 Y HN 0.390 nan 8.280 nan 0.000 0.527 46 Q N -0.515 119.385 119.800 0.167 0.000 2.124 46 Q HA -0.199 4.146 4.340 0.008 0.000 0.202 46 Q C 2.493 178.668 176.000 0.292 0.000 0.977 46 Q CA 1.989 57.924 55.803 0.220 0.000 0.850 46 Q CB -0.278 28.609 28.738 0.249 0.000 0.901 46 Q HN 0.551 nan 8.270 nan 0.000 0.429 47 S N -0.079 115.724 115.700 0.172 0.000 2.383 47 S HA -0.131 4.344 4.470 0.008 0.000 0.227 47 S C 1.702 176.568 174.600 0.443 0.000 1.026 47 S CA 0.791 59.153 58.200 0.269 0.000 0.981 47 S CB -0.427 62.783 63.200 0.018 0.000 0.818 47 S HN 0.218 nan 8.310 nan 0.000 0.472 48 F N 3.189 123.264 119.950 0.207 0.000 2.102 48 F HA 0.107 4.638 4.527 0.007 0.000 0.298 48 F C 2.147 178.047 175.800 0.167 0.000 1.105 48 F CA 0.573 58.659 58.000 0.142 0.000 1.239 48 F CB -1.303 37.694 39.000 -0.004 0.000 0.991 48 F HN 0.263 nan 8.300 nan 0.000 0.474 49 N N -0.373 118.554 118.700 0.379 0.000 2.461 49 N HA -0.080 4.665 4.740 0.008 0.000 0.188 49 N C 0.153 175.789 175.510 0.210 0.000 1.134 49 N CA 0.002 53.200 53.050 0.246 0.000 0.878 49 N CB -0.623 37.977 38.487 0.189 0.000 0.972 49 N HN 0.102 nan 8.380 nan 0.000 0.456 50 F N 2.160 122.199 119.950 0.148 0.000 2.602 50 F HA -0.003 4.528 4.527 0.006 0.000 0.385 50 F C 0.697 176.507 175.800 0.017 0.000 1.063 50 F CA -0.133 57.933 58.000 0.109 0.000 1.233 50 F CB 0.421 39.544 39.000 0.205 0.000 1.067 50 F HN -0.221 nan 8.300 nan 0.000 0.564 51 R N 3.520 123.904 120.500 -0.193 0.000 2.346 51 R HA 0.488 4.832 4.340 0.008 0.000 0.311 51 R C 0.329 176.606 176.300 -0.037 0.000 0.983 51 R CA -0.045 56.010 56.100 -0.075 0.000 0.880 51 R CB 1.456 31.687 30.300 -0.114 0.000 1.100 51 R HN 0.958 nan 8.270 nan 0.000 0.453 52 G N 2.434 111.297 108.800 0.106 0.000 2.255 52 G HA2 -0.255 3.710 3.960 0.008 0.000 0.239 52 G HA3 -0.255 3.710 3.960 0.008 0.000 0.239 52 G C 0.562 175.659 174.900 0.328 0.000 1.083 52 G CA -0.193 45.009 45.100 0.170 0.000 0.826 52 G HN 0.674 nan 8.290 nan 0.000 0.493 53 K N -0.703 119.787 120.400 0.151 0.000 2.211 53 K HA -0.074 4.250 4.320 0.008 0.000 0.204 53 K C 2.384 178.954 176.600 -0.049 0.000 1.047 53 K CA 1.574 57.731 56.287 -0.217 0.000 0.935 53 K CB -0.024 32.103 32.500 -0.622 0.000 0.728 53 K HN 0.510 nan 8.250 nan 0.000 0.452 54 K N -0.687 119.739 120.400 0.043 0.000 2.306 54 K HA 0.149 4.473 4.320 0.008 0.000 0.200 54 K C 2.036 178.703 176.600 0.111 0.000 1.083 54 K CA 0.490 56.820 56.287 0.072 0.000 0.959 54 K CB 0.299 32.825 32.500 0.043 0.000 0.994 54 K HN -0.013 nan 8.250 nan 0.000 0.492 55 A N 1.105 123.999 122.820 0.122 0.000 2.015 55 A HA -0.027 4.298 4.320 0.008 0.000 0.219 55 A C 1.427 179.128 177.584 0.196 0.000 1.163 55 A CA 1.125 53.241 52.037 0.131 0.000 0.646 55 A CB -0.172 18.891 19.000 0.104 0.000 0.806 55 A HN 0.175 nan 8.150 nan 0.000 0.448 56 L N -1.202 120.196 121.223 0.291 0.000 3.255 56 L HA 0.204 4.549 4.340 0.008 0.000 0.293 56 L C 1.395 178.525 176.870 0.432 0.000 1.302 56 L CA -0.202 54.906 54.840 0.447 0.000 0.977 56 L CB 0.331 42.718 42.059 0.546 0.000 1.390 56 L HN 0.329 nan 8.230 nan 0.000 0.588 57 K N 1.574 122.123 120.400 0.249 0.000 2.059 57 K HA -0.188 4.137 4.320 0.008 0.000 0.212 57 K C -0.709 175.950 176.600 0.099 0.000 1.050 57 K CA 1.923 58.317 56.287 0.178 0.000 0.927 57 K CB -0.386 32.193 32.500 0.132 0.000 0.714 57 K HN 0.199 nan 8.250 nan 0.000 0.447 58 P HA -0.157 nan 4.420 nan 0.000 0.216 58 P C 0.568 177.728 177.300 -0.233 0.000 1.150 58 P CA 1.385 64.372 63.100 -0.189 0.000 0.837 58 P CB -0.056 31.420 31.700 -0.374 0.000 0.786 59 Y N -2.946 117.429 120.300 0.126 0.000 2.314 59 Y HA -0.140 4.414 4.550 0.007 0.000 0.293 59 Y C 2.528 178.418 175.900 -0.017 0.000 1.129 59 Y CA 0.873 59.072 58.100 0.164 0.000 1.201 59 Y CB -1.368 37.305 38.460 0.355 0.000 0.999 59 Y HN -0.030 nan 8.280 nan 0.000 0.541 60 Y N 1.360 121.457 120.300 -0.337 0.000 2.163 60 Y HA -0.186 4.367 4.550 0.006 0.000 0.288 60 Y C 1.782 177.435 175.900 -0.412 0.000 1.136 60 Y CA 1.466 59.004 58.100 -0.936 0.000 1.147 60 Y CB -0.617 37.230 38.460 -1.021 0.000 0.987 60 Y HN 0.037 nan 8.280 nan 0.000 0.509 61 D N 0.321 120.520 120.400 -0.335 0.000 2.116 61 D HA -0.213 4.431 4.640 0.008 0.000 0.193 61 D C 2.217 178.269 176.300 -0.413 0.000 0.998 61 D CA 1.601 55.406 54.000 -0.326 0.000 0.836 61 D CB -0.667 40.106 40.800 -0.044 0.000 0.951 61 D HN 0.405 nan 8.370 nan 0.000 0.449 62 L N 0.669 121.742 121.223 -0.249 0.000 1.989 62 L HA -0.141 4.204 4.340 0.008 0.000 0.211 62 L C 2.200 178.915 176.870 -0.257 0.000 1.071 62 L CA 1.534 56.249 54.840 -0.209 0.000 0.749 62 L CB -0.487 41.530 42.059 -0.069 0.000 0.890 62 L HN 0.052 nan 8.230 nan 0.000 0.431 63 I N -0.705 119.758 120.570 -0.178 0.000 2.252 63 I HA -0.267 3.908 4.170 0.008 0.000 0.245 63 I C 2.563 178.509 176.117 -0.286 0.000 1.102 63 I CA 1.106 62.327 61.300 -0.132 0.000 1.385 63 I CB -0.704 37.334 38.000 0.064 0.000 1.064 63 I HN 0.364 nan 8.210 nan 0.000 0.414 64 A N 0.920 123.400 122.820 -0.567 0.000 1.933 64 A HA -0.267 4.058 4.320 0.008 0.000 0.218 64 A C 2.052 179.236 177.584 -0.667 0.000 1.175 64 A CA 2.421 54.018 52.037 -0.733 0.000 0.628 64 A CB -0.845 17.308 19.000 -1.411 0.000 0.814 64 A HN 0.495 nan 8.150 nan 0.000 0.444 65 N N -0.093 118.199 118.700 -0.680 0.000 2.135 65 N HA -0.031 4.714 4.740 0.008 0.000 0.186 65 N C 1.504 176.868 175.510 -0.243 0.000 1.027 65 N CA 1.574 54.390 53.050 -0.390 0.000 0.849 65 N CB -0.322 38.006 38.487 -0.265 0.000 1.002 65 N HN 0.461 nan 8.380 nan 0.000 0.425 66 I N 0.346 120.724 120.570 -0.319 0.000 2.286 66 I HA -0.211 3.964 4.170 0.008 0.000 0.248 66 I C 2.224 178.201 176.117 -0.233 0.000 1.115 66 I CA 0.937 61.995 61.300 -0.403 0.000 1.392 66 I CB -0.436 37.157 38.000 -0.678 0.000 1.065 66 I HN 0.220 nan 8.210 nan 0.000 0.418 67 A N 0.583 123.339 122.820 -0.107 0.000 1.940 67 A HA -0.214 4.110 4.320 0.008 0.000 0.219 67 A C 2.369 179.882 177.584 -0.118 0.000 1.176 67 A CA 2.482 54.514 52.037 -0.009 0.000 0.631 67 A CB -1.025 17.962 19.000 -0.021 0.000 0.814 67 A HN 0.401 nan 8.150 nan 0.000 0.446 68 T N -0.717 113.758 114.554 -0.131 0.000 2.821 68 T HA -0.117 4.238 4.350 0.008 0.000 0.267 68 T C 1.828 176.243 174.700 -0.475 0.000 1.046 68 T CA 1.376 63.398 62.100 -0.130 0.000 1.139 68 T CB -0.181 68.697 68.868 0.016 0.000 0.871 68 T HN 0.719 nan 8.240 nan 0.000 0.454 69 E N 0.830 120.626 120.200 -0.672 0.000 2.110 69 E HA -0.176 4.179 4.350 0.008 0.000 0.193 69 E C 2.009 178.168 176.600 -0.734 0.000 0.988 69 E CA 0.818 56.611 56.400 -1.013 0.000 0.804 69 E CB 0.075 29.407 29.700 -0.613 0.000 0.745 69 E HN 0.330 nan 8.360 nan 0.000 0.458 70 E N 0.558 120.445 120.200 -0.521 0.000 2.209 70 E HA -0.191 4.163 4.350 0.008 0.000 0.196 70 E C 2.220 178.669 176.600 -0.252 0.000 0.993 70 E CA 0.635 56.797 56.400 -0.397 0.000 0.819 70 E CB -0.174 29.412 29.700 -0.189 0.000 0.745 70 E HN 0.432 nan 8.360 nan 0.000 0.477 71 L N 0.014 121.078 121.223 -0.265 0.000 2.083 71 L HA -0.116 4.229 4.340 0.008 0.000 0.209 71 L C 2.450 179.237 176.870 -0.138 0.000 1.083 71 L CA 1.350 56.071 54.840 -0.199 0.000 0.752 71 L CB -0.588 41.346 42.059 -0.208 0.000 0.899 71 L HN 0.175 nan 8.230 nan 0.000 0.433 72 G N -1.879 106.818 108.800 -0.171 0.000 2.448 72 G HA2 -0.174 3.790 3.960 0.008 0.000 0.218 72 G HA3 -0.174 3.790 3.960 0.008 0.000 0.218 72 G C 1.276 176.234 174.900 0.097 0.000 1.135 72 G CA 0.278 45.348 45.100 -0.051 0.000 0.784 72 G HN 0.465 nan 8.290 nan 0.000 0.543 73 H N 0.385 119.411 119.070 -0.074 0.000 2.363 73 H HA -0.035 4.526 4.556 0.008 0.000 0.301 73 H C 2.681 177.981 175.328 -0.046 0.000 1.074 73 H CA 1.132 57.158 56.048 -0.037 0.000 1.354 73 H CB 0.042 29.790 29.762 -0.023 0.000 1.397 73 H HN 0.507 nan 8.280 nan 0.000 0.516 74 I N -0.333 120.269 120.570 0.053 0.000 2.394 74 I HA -0.158 4.017 4.170 0.008 0.000 0.251 74 I C 2.314 178.424 176.117 -0.011 0.000 1.136 74 I CA 1.558 62.849 61.300 -0.014 0.000 1.425 74 I CB -0.286 37.663 38.000 -0.085 0.000 1.079 74 I HN 0.206 nan 8.210 nan 0.000 0.425 75 E N 1.391 121.587 120.200 -0.006 0.000 2.077 75 E HA -0.251 4.104 4.350 0.008 0.000 0.193 75 E C 2.216 178.821 176.600 0.008 0.000 0.989 75 E CA 1.403 57.803 56.400 -0.001 0.000 0.800 75 E CB -0.080 29.619 29.700 -0.002 0.000 0.746 75 E HN 0.524 nan 8.360 nan 0.000 0.452 76 L N 0.386 121.618 121.223 0.015 0.000 2.056 76 L HA -0.114 4.230 4.340 0.008 0.000 0.207 76 L C 2.247 179.105 176.870 -0.020 0.000 1.078 76 L CA 1.214 56.052 54.840 -0.003 0.000 0.749 76 L CB -0.260 41.801 42.059 0.003 0.000 0.901 76 L HN 0.053 nan 8.230 nan 0.000 0.433 77 V N -0.182 119.725 119.914 -0.012 0.000 2.427 77 V HA -0.215 3.909 4.120 0.008 0.000 0.248 77 V C 2.747 178.828 176.094 -0.020 0.000 1.051 77 V CA 1.393 63.683 62.300 -0.017 0.000 1.048 77 V CB -1.283 30.537 31.823 -0.005 0.000 0.666 77 V HN 0.565 nan 8.190 nan 0.000 0.456 78 A N 0.231 123.044 122.820 -0.011 0.000 1.902 78 A HA -0.103 4.221 4.320 0.008 0.000 0.217 78 A C 2.421 179.999 177.584 -0.011 0.000 1.181 78 A CA 2.002 54.036 52.037 -0.005 0.000 0.623 78 A CB -0.730 18.274 19.000 0.006 0.000 0.818 78 A HN 0.559 nan 8.150 nan 0.000 0.443 79 A N -1.087 121.726 122.820 -0.011 0.000 1.972 79 A HA -0.056 4.269 4.320 0.008 0.000 0.219 79 A C 2.272 179.741 177.584 -0.192 0.000 1.169 79 A CA 2.202 54.224 52.037 -0.026 0.000 0.635 79 A CB -1.115 17.889 19.000 0.005 0.000 0.810 79 A HN 0.431 nan 8.150 nan 0.000 0.446 80 T N 0.265 114.730 114.554 -0.148 0.000 2.737 80 T HA -0.066 4.288 4.350 0.008 0.000 0.265 80 T C 1.796 176.394 174.700 -0.169 0.000 1.038 80 T CA 1.481 63.475 62.100 -0.176 0.000 1.144 80 T CB -0.366 68.445 68.868 -0.095 0.000 0.866 80 T HN 0.427 nan 8.240 nan 0.000 0.434 81 I N 1.637 122.141 120.570 -0.111 0.000 2.226 81 I HA -0.187 3.988 4.170 0.008 0.000 0.245 81 I C 2.361 178.391 176.117 -0.145 0.000 1.100 81 I CA 0.939 62.172 61.300 -0.112 0.000 1.374 81 I CB -0.357 37.599 38.000 -0.074 0.000 1.057 81 I HN 0.167 nan 8.210 nan 0.000 0.413 82 N N 0.456 119.097 118.700 -0.098 0.000 2.223 82 N HA -0.129 4.616 4.740 0.008 0.000 0.185 82 N C 1.993 177.503 175.510 0.001 0.000 1.016 82 N CA 1.307 54.361 53.050 0.007 0.000 0.863 82 N CB -0.316 38.282 38.487 0.186 0.000 0.983 82 N HN 0.229 nan 8.380 nan 0.000 0.429 83 S N 1.001 116.473 115.700 -0.380 0.000 2.368 83 S HA 0.048 4.522 4.470 0.008 0.000 0.224 83 S C 2.031 176.524 174.600 -0.179 0.000 1.029 83 S CA 0.574 58.420 58.200 -0.589 0.000 0.988 83 S CB -0.151 62.553 63.200 -0.827 0.000 0.838 83 S HN 0.265 nan 8.310 nan 0.000 0.462 84 L N 0.704 121.838 121.223 -0.149 0.000 2.275 84 L HA 0.057 4.402 4.340 0.008 0.000 0.215 84 L C 1.583 178.438 176.870 -0.025 0.000 1.119 84 L CA 0.783 55.578 54.840 -0.075 0.000 0.790 84 L CB -0.310 41.706 42.059 -0.070 0.000 0.919 84 L HN 0.278 nan 8.230 nan 0.000 0.443 85 L N -0.710 120.490 121.223 -0.038 0.000 2.616 85 L HA 0.274 4.619 4.340 0.008 0.000 0.229 85 L C 1.117 178.035 176.870 0.080 0.000 1.110 85 L CA -0.486 54.353 54.840 -0.002 0.000 0.884 85 L CB -0.015 41.929 42.059 -0.192 0.000 1.115 85 L HN 0.046 nan 8.230 nan 0.000 0.481 86 A N 0.692 123.576 122.820 0.107 0.000 2.409 86 A HA 0.099 4.424 4.320 0.008 0.000 0.267 86 A C 1.283 178.925 177.584 0.098 0.000 1.127 86 A CA -0.074 52.052 52.037 0.147 0.000 0.795 86 A CB 0.521 19.699 19.000 0.297 0.000 1.061 86 A HN 0.219 nan 8.150 nan 0.000 0.502 87 K N 1.961 122.405 120.400 0.074 0.000 2.044 87 K HA -0.014 4.311 4.320 0.008 0.000 0.204 87 K C -0.186 176.422 176.600 0.014 0.000 1.049 87 K CA 1.040 57.344 56.287 0.029 0.000 0.945 87 K CB 0.035 32.546 32.500 0.018 0.000 0.724 87 K HN 0.765 nan 8.250 nan 0.000 0.440 88 N N 2.411 121.121 118.700 0.016 0.000 2.886 88 N HA 0.212 4.957 4.740 0.008 0.000 0.285 88 N C -2.783 172.736 175.510 0.016 0.000 1.706 88 N CA -1.236 51.819 53.050 0.008 0.000 0.904 88 N CB 1.454 39.935 38.487 -0.010 0.000 1.224 88 N HN 0.202 nan 8.380 nan 0.000 0.488 89 P HA -0.025 nan 4.420 nan 0.000 0.261 89 P C 1.027 178.310 177.300 -0.028 0.000 1.183 89 P CA 1.068 64.193 63.100 0.041 0.000 0.761 89 P CB 0.552 32.386 31.700 0.224 0.000 0.785 90 G N 2.316 111.035 108.800 -0.134 0.000 2.184 90 G HA2 -0.221 3.744 3.960 0.008 0.000 0.264 90 G HA3 -0.221 3.744 3.960 0.008 0.000 0.264 90 G C 0.065 174.923 174.900 -0.070 0.000 0.975 90 G CA 0.037 45.070 45.100 -0.111 0.000 0.642 90 G HN 0.556 nan 8.290 nan 0.000 0.536 91 K N 1.029 121.405 120.400 -0.040 0.000 2.234 91 K HA 0.392 4.716 4.320 0.008 0.000 0.277 91 K C 0.341 176.952 176.600 0.019 0.000 1.038 91 K CA -0.621 55.658 56.287 -0.012 0.000 0.888 91 K CB 1.467 33.970 32.500 0.005 0.000 1.091 91 K HN 0.048 nan 8.250 nan 0.000 0.467 92 D N 0.993 121.393 120.400 0.000 0.000 2.269 92 D HA -0.060 4.585 4.640 0.008 0.000 0.208 92 D C 0.216 176.620 176.300 0.174 0.000 0.963 92 D CA 0.729 54.753 54.000 0.040 0.000 0.864 92 D CB 0.228 40.932 40.800 -0.161 0.000 0.936 92 D HN 0.208 nan 8.370 nan 0.000 0.505 93 L N 0.392 121.692 121.223 0.128 0.000 2.526 93 L HA 0.270 4.614 4.340 0.008 0.000 0.263 93 L C -1.564 175.388 176.870 0.136 0.000 0.943 93 L CA -0.602 54.316 54.840 0.131 0.000 0.859 93 L CB 2.141 44.209 42.059 0.015 0.000 1.313 93 L HN -0.106 nan 8.230 nan 0.000 0.406 94 E N 3.237 123.580 120.200 0.239 0.000 2.224 94 E HA 0.603 4.958 4.350 0.008 0.000 0.265 94 E C -1.491 175.086 176.600 -0.038 0.000 0.878 94 E CA -0.712 55.695 56.400 0.012 0.000 0.759 94 E CB 1.944 31.575 29.700 -0.115 0.000 1.164 94 E HN 0.631 nan 8.360 nan 0.000 0.414 95 E N 1.468 121.651 120.200 -0.028 0.000 2.249 95 E HA 0.528 4.882 4.350 0.008 0.000 0.263 95 E C 0.270 176.869 176.600 -0.002 0.000 0.950 95 E CA -0.839 55.555 56.400 -0.009 0.000 0.827 95 E CB 1.762 31.498 29.700 0.060 0.000 1.220 95 E HN 0.878 nan 8.360 nan 0.000 0.411 96 G N 0.246 109.056 108.800 0.017 0.000 2.175 96 G HA2 -0.257 3.708 3.960 0.008 0.000 0.244 96 G HA3 -0.257 3.708 3.960 0.008 0.000 0.244 96 G C 0.215 175.143 174.900 0.047 0.000 0.982 96 G CA 0.013 45.134 45.100 0.036 0.000 0.641 96 G HN 0.348 nan 8.290 nan 0.000 0.527 97 V N 1.689 121.618 119.914 0.025 0.000 2.521 97 V HA 0.437 4.562 4.120 0.008 0.000 0.286 97 V C 0.116 176.337 176.094 0.211 0.000 1.034 97 V CA 0.270 62.614 62.300 0.074 0.000 1.045 97 V CB 1.644 33.481 31.823 0.023 0.000 0.974 97 V HN 0.360 nan 8.190 nan 0.000 0.480 98 D N 6.421 126.925 120.400 0.174 0.000 2.471 98 D HA 0.373 5.017 4.640 0.008 0.000 0.245 98 D C -1.853 174.532 176.300 0.141 0.000 1.116 98 D CA -2.020 52.094 54.000 0.190 0.000 0.853 98 D CB 2.605 43.480 40.800 0.126 0.000 1.123 98 D HN 0.156 nan 8.370 nan 0.000 0.540 99 P HA -0.153 nan 4.420 nan 0.000 0.217 99 P C 1.050 178.388 177.300 0.064 0.000 1.148 99 P CA 0.890 64.050 63.100 0.100 0.000 0.834 99 P CB 0.396 32.159 31.700 0.104 0.000 0.783 100 E N -0.164 120.072 120.200 0.059 0.000 2.204 100 E HA -0.160 4.195 4.350 0.008 0.000 0.195 100 E C 1.610 178.231 176.600 0.035 0.000 0.990 100 E CA 1.310 57.734 56.400 0.040 0.000 0.821 100 E CB -0.204 29.518 29.700 0.038 0.000 0.750 100 E HN 0.270 nan 8.360 nan 0.000 0.477 101 S N -0.258 115.468 115.700 0.043 0.000 2.607 101 S HA 0.168 4.642 4.470 0.008 0.000 0.224 101 S C 0.887 175.503 174.600 0.027 0.000 0.969 101 S CA 0.446 58.667 58.200 0.035 0.000 0.927 101 S CB 0.176 63.400 63.200 0.041 0.000 0.772 101 S HN 0.425 nan 8.310 nan 0.000 0.533 102 A N 2.041 124.874 122.820 0.022 0.000 2.648 102 A HA -0.074 4.250 4.320 0.008 0.000 0.297 102 A C -0.422 177.166 177.584 0.006 0.000 1.467 102 A CA 0.476 52.516 52.037 0.004 0.000 0.731 102 A CB -2.263 16.734 19.000 -0.004 0.000 1.085 102 A HN 0.594 nan 8.150 nan 0.000 0.437 103 P HA -0.054 nan 4.420 nan 0.000 0.225 103 P C 0.819 178.152 177.300 0.055 0.000 1.148 103 P CA 1.028 64.155 63.100 0.045 0.000 0.779 103 P CB 0.042 31.765 31.700 0.038 0.000 0.780 104 L N -1.229 119.945 121.223 -0.083 0.000 2.818 104 L HA 0.303 4.647 4.340 0.008 0.000 0.243 104 L C 2.343 178.910 176.870 -0.505 0.000 1.185 104 L CA -0.018 54.604 54.840 -0.364 0.000 0.988 104 L CB -0.456 41.406 42.059 -0.329 0.000 1.292 104 L HN -0.058 nan 8.230 nan 0.000 0.519 105 G N 1.653 110.331 108.800 -0.202 0.000 2.469 105 G HA2 -0.357 3.608 3.960 0.008 0.000 0.219 105 G HA3 -0.357 3.608 3.960 0.008 0.000 0.219 105 G C 1.370 176.149 174.900 -0.202 0.000 1.150 105 G CA 1.260 46.270 45.100 -0.150 0.000 0.763 105 G HN 0.541 nan 8.290 nan 0.000 0.561 106 F N 1.348 121.212 119.950 -0.143 0.000 2.202 106 F HA 0.191 4.723 4.527 0.008 0.000 0.301 106 F C 2.567 178.239 175.800 -0.214 0.000 1.082 106 F CA 0.740 58.648 58.000 -0.154 0.000 1.313 106 F CB -0.771 38.136 39.000 -0.155 0.000 1.024 106 F HN 0.178 nan 8.300 nan 0.000 0.495 107 A N 0.673 122.672 122.820 -1.368 0.000 2.121 107 A HA -0.142 4.183 4.320 0.008 0.000 0.218 107 A C 2.327 179.662 177.584 -0.415 0.000 1.154 107 A CA 1.329 52.732 52.037 -1.057 0.000 0.679 107 A CB -0.878 17.191 19.000 -1.551 0.000 0.795 107 A HN 0.545 nan 8.150 nan 0.000 0.458 108 K N -0.312 119.901 120.400 -0.311 0.000 2.209 108 K HA -0.150 4.175 4.320 0.008 0.000 0.204 108 K C 0.250 176.803 176.600 -0.080 0.000 1.048 108 K CA 1.566 57.764 56.287 -0.149 0.000 0.940 108 K CB -0.021 32.411 32.500 -0.113 0.000 0.729 108 K HN 0.409 nan 8.250 nan 0.000 0.451 109 D N 0.840 121.200 120.400 -0.067 0.000 2.398 109 D HA -0.002 4.643 4.640 0.008 0.000 0.210 109 D C 0.515 176.824 176.300 0.015 0.000 1.094 109 D CA 0.099 54.090 54.000 -0.014 0.000 0.839 109 D CB 0.544 41.345 40.800 0.001 0.000 0.963 109 D HN 0.103 nan 8.370 nan 0.000 0.506 110 V N -1.068 118.859 119.914 0.022 0.000 3.133 110 V HA 0.242 4.367 4.120 0.008 0.000 0.305 110 V C 1.582 177.723 176.094 0.078 0.000 1.084 110 V CA -0.636 61.715 62.300 0.084 0.000 1.089 110 V CB 1.439 33.360 31.823 0.164 0.000 1.073 110 V HN -0.193 nan 8.190 nan 0.000 0.477 111 R N 0.559 121.112 120.500 0.087 0.000 2.073 111 R HA -0.046 4.299 4.340 0.008 0.000 0.234 111 R C 0.840 177.169 176.300 0.048 0.000 1.134 111 R CA 1.588 57.722 56.100 0.057 0.000 0.952 111 R CB -0.249 30.081 30.300 0.050 0.000 0.850 111 R HN 0.827 nan 8.270 nan 0.000 0.433 112 N N 0.334 119.080 118.700 0.077 0.000 2.678 112 N HA 0.146 4.890 4.740 0.008 0.000 0.231 112 N C -0.202 175.385 175.510 0.127 0.000 1.038 112 N CA -0.059 52.995 53.050 0.007 0.000 0.932 112 N CB 1.565 39.937 38.487 -0.192 0.000 1.176 112 N HN 0.143 nan 8.380 nan 0.000 0.511 113 A N 2.932 125.815 122.820 0.105 0.000 2.067 113 A HA 0.100 4.425 4.320 0.008 0.000 0.217 113 A C 2.019 179.704 177.584 0.168 0.000 1.156 113 A CA 1.175 53.316 52.037 0.174 0.000 0.683 113 A CB -0.260 18.787 19.000 0.079 0.000 0.808 113 A HN 0.636 nan 8.150 nan 0.000 0.455 114 A N -0.480 122.371 122.820 0.051 0.000 1.940 114 A HA -0.225 4.100 4.320 0.008 0.000 0.219 114 A C 1.818 179.428 177.584 0.044 0.000 1.176 114 A CA 1.754 53.808 52.037 0.028 0.000 0.631 114 A CB -1.036 17.939 19.000 -0.041 0.000 0.814 114 A HN 0.746 nan 8.150 nan 0.000 0.446 115 H N -2.668 116.365 119.070 -0.061 0.000 2.426 115 H HA -0.166 4.395 4.556 0.008 0.000 0.298 115 H C 1.138 176.178 175.328 -0.479 0.000 1.107 115 H CA 1.603 57.469 56.048 -0.304 0.000 1.298 115 H CB -0.093 29.367 29.762 -0.504 0.000 1.377 115 H HN 0.627 nan 8.280 nan 0.000 0.519 116 F N -1.572 118.462 119.950 0.140 0.000 2.720 116 F HA 0.174 4.706 4.527 0.008 0.000 0.301 116 F C 1.608 177.433 175.800 0.041 0.000 1.103 116 F CA 0.102 58.137 58.000 0.058 0.000 1.291 116 F CB 0.497 39.481 39.000 -0.026 0.000 1.086 116 F HN 0.059 nan 8.300 nan 0.000 0.592 117 I N -0.934 119.745 120.570 0.182 0.000 3.196 117 I HA 0.087 4.261 4.170 0.008 0.000 0.248 117 I C 2.453 178.636 176.117 0.111 0.000 1.105 117 I CA 0.832 62.212 61.300 0.134 0.000 1.482 117 I CB -0.591 37.472 38.000 0.105 0.000 1.400 117 I HN -0.036 nan 8.210 nan 0.000 0.464 118 A N 0.880 123.757 122.820 0.095 0.000 1.897 118 A HA 0.162 4.487 4.320 0.008 0.000 0.215 118 A C 1.516 179.152 177.584 0.086 0.000 1.181 118 A CA 1.362 53.452 52.037 0.089 0.000 0.620 118 A CB -1.102 17.955 19.000 0.096 0.000 0.821 118 A HN 0.398 nan 8.150 nan 0.000 0.443 119 G N -1.839 107.005 108.800 0.074 0.000 2.477 119 G HA2 0.442 4.407 3.960 0.008 0.000 0.304 119 G HA3 0.442 4.407 3.960 0.008 0.000 0.304 119 G C 0.355 175.279 174.900 0.040 0.000 1.175 119 G CA -0.016 45.116 45.100 0.053 0.000 0.907 119 G HN 0.671 nan 8.290 nan 0.000 0.509 120 G N -0.633 108.191 108.800 0.040 0.000 3.860 120 G HA2 0.562 4.526 3.960 0.008 0.000 0.269 120 G HA3 0.562 4.526 3.960 0.008 0.000 0.269 120 G C 0.894 175.793 174.900 -0.002 0.000 1.112 120 G CA 0.816 45.949 45.100 0.055 0.000 1.674 120 G HN 1.944 nan 8.290 nan 0.000 0.628 121 A N 0.580 123.332 122.820 -0.115 0.000 2.667 121 A HA -0.136 4.189 4.320 0.008 0.000 0.298 121 A C 0.541 177.991 177.584 -0.224 0.000 1.483 121 A CA 1.058 52.910 52.037 -0.307 0.000 0.738 121 A CB -2.190 16.798 19.000 -0.021 0.000 1.067 121 A HN 1.542 nan 8.150 nan 0.000 0.451 122 N N -1.413 117.167 118.700 -0.200 0.000 2.774 122 N HA 0.705 5.449 4.740 0.008 0.000 0.264 122 N C -0.204 175.242 175.510 -0.107 0.000 1.415 122 N CA -0.208 52.768 53.050 -0.123 0.000 0.815 122 N CB 0.531 39.007 38.487 -0.019 0.000 1.514 122 N HN 1.018 nan 8.380 nan 0.000 0.523 123 S N -0.466 115.200 115.700 -0.057 0.000 2.566 123 S HA 0.399 4.874 4.470 0.008 0.000 0.280 123 S C -0.118 174.537 174.600 0.090 0.000 1.343 123 S CA -0.444 57.768 58.200 0.020 0.000 1.036 123 S CB -0.221 62.989 63.200 0.017 0.000 0.866 123 S HN 0.510 nan 8.310 nan 0.000 0.526 124 L N 1.132 122.435 121.223 0.134 0.000 2.327 124 L HA 0.476 4.821 4.340 0.008 0.000 0.258 124 L C -0.674 176.252 176.870 0.094 0.000 1.024 124 L CA -1.355 53.551 54.840 0.111 0.000 0.825 124 L CB 2.200 44.315 42.059 0.092 0.000 1.386 124 L HN 0.524 nan 8.230 nan 0.000 0.417 125 V N 2.423 122.414 119.914 0.128 0.000 2.071 125 V HA 0.241 4.366 4.120 0.008 0.000 0.254 125 V C 0.138 176.339 176.094 0.179 0.000 1.456 125 V CA 0.110 62.499 62.300 0.150 0.000 1.383 125 V CB -0.979 30.950 31.823 0.176 0.000 1.433 125 V HN 0.697 nan 8.190 nan 0.000 0.499 126 M N 0.735 120.384 119.600 0.080 0.000 2.924 126 M HA 0.908 5.393 4.480 0.008 0.000 0.271 126 M C 0.068 176.403 176.300 0.059 0.000 1.280 126 M CA -0.622 54.682 55.300 0.006 0.000 0.813 126 M CB 1.664 34.094 32.600 -0.284 0.000 1.658 126 M HN 0.170 nan 8.290 nan 0.000 0.467 127 G N -0.351 108.478 108.800 0.048 0.000 2.671 127 G HA2 0.624 4.589 3.960 0.008 0.000 0.275 127 G HA3 0.624 4.589 3.960 0.008 0.000 0.275 127 G C 0.437 175.345 174.900 0.013 0.000 1.368 127 G CA -0.413 44.726 45.100 0.065 0.000 1.044 127 G HN 0.993 nan 8.290 nan 0.000 0.543 128 A N -0.898 121.937 122.820 0.026 0.000 2.209 128 A HA 0.135 4.460 4.320 0.008 0.000 0.212 128 A C 1.723 179.301 177.584 -0.010 0.000 1.158 128 A CA 1.071 53.113 52.037 0.008 0.000 0.742 128 A CB -0.200 18.808 19.000 0.014 0.000 0.790 128 A HN 0.339 nan 8.150 nan 0.000 0.472 129 M N -1.949 117.644 119.600 -0.012 0.000 2.313 129 M HA 0.223 4.708 4.480 0.008 0.000 0.273 129 M C 1.308 177.584 176.300 -0.040 0.000 1.049 129 M CA 0.764 56.055 55.300 -0.016 0.000 1.004 129 M CB -0.095 32.507 32.600 0.004 0.000 1.461 129 M HN 0.701 nan 8.290 nan 0.000 0.514 130 G N 1.554 110.306 108.800 -0.080 0.000 2.175 130 G HA2 -0.188 3.776 3.960 0.008 0.000 0.244 130 G HA3 -0.188 3.776 3.960 0.008 0.000 0.244 130 G C 0.025 174.819 174.900 -0.175 0.000 0.982 130 G CA 0.312 45.324 45.100 -0.146 0.000 0.641 130 G HN 0.576 nan 8.290 nan 0.000 0.527 131 E N 1.698 121.854 120.200 -0.073 0.000 2.366 131 E HA 0.228 4.583 4.350 0.008 0.000 0.266 131 E C -0.332 176.252 176.600 -0.027 0.000 1.015 131 E CA -0.289 56.105 56.400 -0.010 0.000 0.906 131 E CB 0.287 30.023 29.700 0.060 0.000 0.979 131 E HN 0.539 nan 8.360 nan 0.000 0.443 132 H N 2.608 121.714 119.070 0.059 0.000 2.764 132 H HA 0.087 4.648 4.556 0.008 0.000 0.341 132 H C -0.525 174.871 175.328 0.113 0.000 1.072 132 H CA -0.219 55.886 56.048 0.095 0.000 1.444 132 H CB 0.354 30.152 29.762 0.059 0.000 1.458 132 H HN 0.640 nan 8.280 nan 0.000 0.572 133 W N 4.770 126.157 121.300 0.145 0.000 2.231 133 W HA -0.021 4.644 4.660 0.007 0.000 0.341 133 W C -0.061 176.408 176.519 -0.084 0.000 1.298 133 W CA 0.083 57.504 57.345 0.126 0.000 1.266 133 W CB 0.295 29.844 29.460 0.148 0.000 1.172 133 W HN 0.707 nan 8.180 nan 0.000 0.568 134 N N 3.522 121.474 118.700 -1.247 0.000 2.357 134 N HA 0.296 5.041 4.740 0.008 0.000 0.284 134 N C 0.560 175.147 175.510 -1.539 0.000 1.236 134 N CA -0.161 52.252 53.050 -1.062 0.000 0.774 134 N CB 1.184 39.212 38.487 -0.766 0.000 1.534 134 N HN 0.598 nan 8.380 nan 0.000 0.478 135 G N 0.290 108.610 108.800 -0.801 0.000 2.501 135 G HA2 -0.291 3.673 3.960 0.008 0.000 0.220 135 G HA3 -0.291 3.673 3.960 0.008 0.000 0.220 135 G C 0.946 175.557 174.900 -0.480 0.000 1.114 135 G CA 0.779 45.547 45.100 -0.554 0.000 0.757 135 G HN 0.799 nan 8.290 nan 0.000 0.559 136 E N -0.642 119.244 120.200 -0.524 0.000 2.511 136 E HA -0.005 4.349 4.350 0.008 0.000 0.196 136 E C 1.140 177.622 176.600 -0.197 0.000 1.066 136 E CA 0.071 56.283 56.400 -0.314 0.000 0.871 136 E CB -0.116 29.422 29.700 -0.269 0.000 0.863 136 E HN 0.512 nan 8.360 nan 0.000 0.520 137 Y N -0.680 119.359 120.300 -0.435 0.000 2.529 137 Y HA 0.138 4.692 4.550 0.008 0.000 0.290 137 Y C 0.250 176.080 175.900 -0.117 0.000 1.177 137 Y CA -0.262 57.634 58.100 -0.340 0.000 1.305 137 Y CB 0.083 38.212 38.460 -0.553 0.000 1.047 137 Y HN -0.143 nan 8.280 nan 0.000 0.522 138 V N 0.770 120.700 119.914 0.025 0.000 2.472 138 V HA 0.191 4.316 4.120 0.008 0.000 0.290 138 V C -0.870 175.244 176.094 0.033 0.000 1.037 138 V CA -0.950 61.386 62.300 0.060 0.000 0.908 138 V CB 1.715 33.529 31.823 -0.015 0.000 0.985 138 V HN -0.007 nan 8.190 nan 0.000 0.454 139 F N 3.835 123.668 119.950 -0.196 0.000 2.445 139 F HA 0.600 5.131 4.527 0.007 0.000 0.348 139 F C 0.061 175.737 175.800 -0.206 0.000 1.125 139 F CA -0.100 57.721 58.000 -0.298 0.000 0.983 139 F CB 1.725 40.291 39.000 -0.724 0.000 1.198 139 F HN 0.432 nan 8.300 nan 0.000 0.436 140 T N 3.650 117.879 114.554 -0.541 0.000 3.135 140 T HA 0.180 4.535 4.350 0.008 0.000 0.357 140 T C 0.618 175.046 174.700 -0.453 0.000 1.112 140 T CA 0.253 62.158 62.100 -0.325 0.000 1.290 140 T CB 0.098 68.934 68.868 -0.053 0.000 1.018 140 T HN 0.698 nan 8.240 nan 0.000 0.527 141 S N 2.130 117.457 115.700 -0.621 0.000 2.496 141 S HA 0.336 4.811 4.470 0.008 0.000 0.224 141 S C 2.039 176.518 174.600 -0.201 0.000 0.996 141 S CA 0.957 58.885 58.200 -0.455 0.000 0.927 141 S CB -0.241 62.698 63.200 -0.435 0.000 0.774 141 S HN 1.629 nan 8.310 nan 0.000 0.524 142 G N 1.669 110.381 108.800 -0.147 0.000 2.253 142 G HA2 -0.281 3.683 3.960 0.008 0.000 0.251 142 G HA3 -0.281 3.683 3.960 0.008 0.000 0.251 142 G C -0.000 174.821 174.900 -0.130 0.000 0.998 142 G CA 0.173 45.202 45.100 -0.118 0.000 0.621 142 G HN 0.684 nan 8.290 nan 0.000 0.524 143 N N 0.929 119.576 118.700 -0.090 0.000 2.414 143 N HA 0.351 5.096 4.740 0.008 0.000 0.256 143 N C 1.497 176.974 175.510 -0.055 0.000 1.029 143 N CA -0.183 52.827 53.050 -0.067 0.000 0.948 143 N CB 1.254 39.732 38.487 -0.014 0.000 1.102 143 N HN 0.177 nan 8.380 nan 0.000 0.496 144 L N 6.208 127.360 121.223 -0.119 0.000 1.990 144 L HA -0.141 4.203 4.340 0.008 0.000 0.213 144 L C 1.950 178.807 176.870 -0.022 0.000 1.072 144 L CA 1.809 56.586 54.840 -0.105 0.000 0.755 144 L CB -0.444 41.505 42.059 -0.183 0.000 0.889 144 L HN 0.692 nan 8.230 nan 0.000 0.432 145 I N -1.296 119.253 120.570 -0.034 0.000 2.226 145 I HA -0.276 3.899 4.170 0.008 0.000 0.245 145 I C 2.362 178.512 176.117 0.054 0.000 1.100 145 I CA 1.080 62.378 61.300 -0.003 0.000 1.374 145 I CB -0.387 37.600 38.000 -0.021 0.000 1.057 145 I HN 0.343 nan 8.210 nan 0.000 0.413 146 L N 0.893 122.165 121.223 0.082 0.000 2.046 146 L HA -0.240 4.105 4.340 0.008 0.000 0.208 146 L C 1.920 178.940 176.870 0.251 0.000 1.077 146 L CA 2.040 56.974 54.840 0.156 0.000 0.747 146 L CB -0.762 41.421 42.059 0.208 0.000 0.896 146 L HN 0.161 nan 8.230 nan 0.000 0.432 147 D N -0.625 119.933 120.400 0.263 0.000 2.117 147 D HA -0.169 4.475 4.640 0.008 0.000 0.197 147 D C 2.345 178.771 176.300 0.210 0.000 0.987 147 D CA 1.459 55.647 54.000 0.312 0.000 0.829 147 D CB -0.189 40.731 40.800 0.201 0.000 0.961 147 D HN 0.350 nan 8.370 nan 0.000 0.460 148 L N 0.100 121.395 121.223 0.120 0.000 2.093 148 L HA -0.144 4.201 4.340 0.008 0.000 0.208 148 L C 2.343 179.278 176.870 0.108 0.000 1.085 148 L CA 0.400 55.276 54.840 0.059 0.000 0.755 148 L CB -0.273 41.851 42.059 0.109 0.000 0.904 148 L HN 0.094 nan 8.230 nan 0.000 0.435 149 L N -0.635 120.664 121.223 0.127 0.000 2.046 149 L HA -0.265 4.080 4.340 0.008 0.000 0.208 149 L C 2.701 179.686 176.870 0.192 0.000 1.077 149 L CA 1.860 56.783 54.840 0.139 0.000 0.747 149 L CB -0.919 41.186 42.059 0.076 0.000 0.896 149 L HN 0.310 nan 8.230 nan 0.000 0.432 150 H N -0.348 118.757 119.070 0.058 0.000 2.319 150 H HA -0.158 4.402 4.556 0.007 0.000 0.299 150 H C 1.709 177.141 175.328 0.174 0.000 1.092 150 H CA 1.990 58.064 56.048 0.043 0.000 1.302 150 H CB 0.039 29.709 29.762 -0.154 0.000 1.373 150 H HN 0.410 nan 8.280 nan 0.000 0.497 151 N N 0.412 119.200 118.700 0.148 0.000 2.166 151 N HA -0.142 4.602 4.740 0.008 0.000 0.186 151 N C 1.920 177.474 175.510 0.073 0.000 1.019 151 N CA 0.922 53.980 53.050 0.014 0.000 0.856 151 N CB -0.889 37.255 38.487 -0.571 0.000 0.993 151 N HN 0.323 nan 8.380 nan 0.000 0.426 152 F N 0.892 120.862 119.950 0.034 0.000 2.102 152 F HA -0.128 4.404 4.527 0.009 0.000 0.298 152 F C 2.160 178.013 175.800 0.087 0.000 1.105 152 F CA 0.964 59.051 58.000 0.145 0.000 1.239 152 F CB -0.503 38.589 39.000 0.153 0.000 0.991 152 F HN -0.023 nan 8.300 nan 0.000 0.474 153 F N 0.452 120.421 119.950 0.032 0.000 2.102 153 F HA -0.169 4.362 4.527 0.007 0.000 0.298 153 F C 2.048 177.728 175.800 -0.201 0.000 1.105 153 F CA 1.647 59.578 58.000 -0.114 0.000 1.239 153 F CB -1.009 37.939 39.000 -0.086 0.000 0.991 153 F HN 0.066 nan 8.300 nan 0.000 0.474 154 L N 0.942 121.904 121.223 -0.435 0.000 2.013 154 L HA -0.229 4.116 4.340 0.008 0.000 0.212 154 L C 2.351 179.045 176.870 -0.294 0.000 1.073 154 L CA 2.061 56.678 54.840 -0.371 0.000 0.753 154 L CB -0.967 40.999 42.059 -0.156 0.000 0.890 154 L HN 0.148 nan 8.230 nan 0.000 0.432 155 E N -0.494 119.611 120.200 -0.158 0.000 2.072 155 E HA -0.145 4.210 4.350 0.008 0.000 0.191 155 E C 2.258 178.689 176.600 -0.281 0.000 0.985 155 E CA 1.748 58.086 56.400 -0.103 0.000 0.801 155 E CB -0.536 29.197 29.700 0.055 0.000 0.750 155 E HN 0.623 nan 8.360 nan 0.000 0.452 156 V N -1.025 118.625 119.914 -0.440 0.000 2.667 156 V HA 0.027 4.152 4.120 0.008 0.000 0.252 156 V C 2.285 178.087 176.094 -0.487 0.000 1.065 156 V CA 1.471 63.516 62.300 -0.425 0.000 1.083 156 V CB -0.800 30.762 31.823 -0.436 0.000 0.692 156 V HN 0.118 nan 8.190 nan 0.000 0.468 157 A N 0.858 123.207 122.820 -0.785 0.000 1.897 157 A HA 0.202 4.526 4.320 0.008 0.000 0.215 157 A C 2.482 179.562 177.584 -0.840 0.000 1.181 157 A CA 1.909 53.317 52.037 -1.049 0.000 0.620 157 A CB -0.984 16.810 19.000 -2.009 0.000 0.821 157 A HN 0.859 nan 8.150 nan 0.000 0.443 158 A N -0.160 122.317 122.820 -0.572 0.000 1.933 158 A HA -0.184 4.141 4.320 0.008 0.000 0.218 158 A C 2.263 179.736 177.584 -0.185 0.000 1.175 158 A CA 1.731 53.595 52.037 -0.288 0.000 0.628 158 A CB -0.524 18.416 19.000 -0.101 0.000 0.814 158 A HN 0.543 nan 8.150 nan 0.000 0.444 159 R N -0.708 119.674 120.500 -0.197 0.000 2.081 159 R HA -0.127 4.218 4.340 0.008 0.000 0.235 159 R C 2.099 178.342 176.300 -0.095 0.000 1.131 159 R CA 2.045 58.065 56.100 -0.133 0.000 0.960 159 R CB -0.659 29.552 30.300 -0.149 0.000 0.856 159 R HN 0.489 nan 8.270 nan 0.000 0.436 160 T N 0.032 114.509 114.554 -0.128 0.000 2.720 160 T HA -0.159 4.196 4.350 0.008 0.000 0.268 160 T C 1.526 176.274 174.700 0.079 0.000 1.037 160 T CA 1.619 63.692 62.100 -0.045 0.000 1.144 160 T CB -0.408 68.415 68.868 -0.075 0.000 0.864 160 T HN 0.537 nan 8.240 nan 0.000 0.444 161 H N 0.695 119.701 119.070 -0.107 0.000 2.389 161 H HA 0.039 4.600 4.556 0.008 0.000 0.299 161 H C 2.456 177.778 175.328 -0.011 0.000 1.081 161 H CA 0.807 56.830 56.048 -0.043 0.000 1.345 161 H CB 0.138 29.893 29.762 -0.011 0.000 1.393 161 H HN 0.304 nan 8.280 nan 0.000 0.520 162 K N 0.683 121.148 120.400 0.108 0.000 2.097 162 K HA -0.091 4.234 4.320 0.008 0.000 0.205 162 K C 2.224 178.871 176.600 0.079 0.000 1.050 162 K CA 0.701 57.032 56.287 0.072 0.000 0.938 162 K CB 0.016 32.528 32.500 0.019 0.000 0.718 162 K HN 0.217 nan 8.250 nan 0.000 0.442 163 L N 0.516 121.760 121.223 0.036 0.000 2.046 163 L HA -0.178 4.167 4.340 0.008 0.000 0.208 163 L C 2.507 179.436 176.870 0.098 0.000 1.077 163 L CA 1.293 56.151 54.840 0.029 0.000 0.747 163 L CB -0.305 41.739 42.059 -0.026 0.000 0.896 163 L HN 0.136 nan 8.230 nan 0.000 0.432 164 R N -0.783 119.754 120.500 0.063 0.000 2.075 164 R HA -0.109 4.236 4.340 0.008 0.000 0.232 164 R C 2.228 178.563 176.300 0.057 0.000 1.126 164 R CA 1.112 57.238 56.100 0.044 0.000 0.963 164 R CB -0.433 29.860 30.300 -0.011 0.000 0.858 164 R HN 0.152 nan 8.270 nan 0.000 0.435 165 V N 0.176 120.130 119.914 0.066 0.000 2.427 165 V HA -0.258 3.867 4.120 0.008 0.000 0.248 165 V C 1.876 178.019 176.094 0.082 0.000 1.051 165 V CA 1.549 63.885 62.300 0.058 0.000 1.048 165 V CB -0.567 31.293 31.823 0.061 0.000 0.666 165 V HN 0.321 nan 8.190 nan 0.000 0.456 166 Y N 1.544 121.845 120.300 0.001 0.000 2.207 166 Y HA -0.251 4.304 4.550 0.008 0.000 0.287 166 Y C 2.373 178.273 175.900 -0.000 0.000 1.156 166 Y CA 2.078 60.180 58.100 0.002 0.000 1.182 166 Y CB -0.022 38.440 38.460 0.003 0.000 0.979 166 Y HN 0.371 nan 8.280 nan 0.000 0.521 167 E N -0.611 119.672 120.200 0.139 0.000 2.482 167 E HA -0.081 4.273 4.350 0.008 0.000 0.196 167 E C 1.721 178.310 176.600 -0.018 0.000 1.047 167 E CA 0.626 57.060 56.400 0.056 0.000 0.869 167 E CB -0.032 29.727 29.700 0.097 0.000 0.836 167 E HN 0.617 nan 8.360 nan 0.000 0.520 168 M N -0.389 119.196 119.600 -0.025 0.000 2.501 168 M HA 0.040 4.524 4.480 0.008 0.000 0.261 168 M C 0.816 177.084 176.300 -0.053 0.000 1.129 168 M CA 0.608 55.891 55.300 -0.028 0.000 1.126 168 M CB 1.011 33.605 32.600 -0.010 0.000 1.359 168 M HN -0.166 nan 8.290 nan 0.000 0.471 169 T N 0.373 114.870 114.554 -0.095 0.000 2.971 169 T HA 0.170 4.524 4.350 0.008 0.000 0.304 169 T C -0.688 173.898 174.700 -0.189 0.000 1.038 169 T CA -0.844 61.192 62.100 -0.107 0.000 1.007 169 T CB 1.197 70.023 68.868 -0.070 0.000 1.055 169 T HN 0.333 nan 8.240 nan 0.000 0.451 170 D N 3.252 123.558 120.400 -0.157 0.000 2.342 170 D HA 0.003 4.648 4.640 0.008 0.000 0.221 170 D C 0.421 176.642 176.300 -0.131 0.000 1.101 170 D CA -0.362 53.528 54.000 -0.183 0.000 0.837 170 D CB -0.108 40.614 40.800 -0.129 0.000 0.938 170 D HN 0.482 nan 8.370 nan 0.000 0.508 171 N N 1.884 120.520 118.700 -0.106 0.000 2.411 171 N HA -0.025 4.720 4.740 0.008 0.000 0.261 171 N C -1.602 173.867 175.510 -0.068 0.000 1.248 171 N CA -0.896 52.109 53.050 -0.074 0.000 0.885 171 N CB 1.653 40.103 38.487 -0.061 0.000 1.062 171 N HN -0.122 nan 8.380 nan 0.000 0.471 172 P HA -0.139 nan 4.420 nan 0.000 0.216 172 P C 1.396 178.687 177.300 -0.016 0.000 1.150 172 P CA 0.813 63.897 63.100 -0.026 0.000 0.837 172 P CB 0.332 32.020 31.700 -0.021 0.000 0.786 173 V N 0.035 119.925 119.914 -0.039 0.000 2.307 173 V HA -0.208 3.916 4.120 0.008 0.000 0.245 173 V C 2.484 178.557 176.094 -0.036 0.000 1.045 173 V CA 2.150 64.418 62.300 -0.054 0.000 1.024 173 V CB -1.833 29.924 31.823 -0.111 0.000 0.651 173 V HN 0.093 nan 8.190 nan 0.000 0.449 174 A N 0.079 122.876 122.820 -0.038 0.000 1.902 174 A HA -0.202 4.122 4.320 0.008 0.000 0.217 174 A C 2.402 180.007 177.584 0.034 0.000 1.181 174 A CA 1.729 53.757 52.037 -0.015 0.000 0.623 174 A CB -0.488 18.494 19.000 -0.029 0.000 0.818 174 A HN 0.481 nan 8.150 nan 0.000 0.443 175 R N -1.020 119.497 120.500 0.028 0.000 2.148 175 R HA -0.096 4.249 4.340 0.008 0.000 0.223 175 R C 2.137 178.554 176.300 0.194 0.000 1.088 175 R CA 1.297 57.473 56.100 0.127 0.000 0.985 175 R CB -0.139 30.177 30.300 0.027 0.000 0.880 175 R HN 0.606 nan 8.270 nan 0.000 0.451 176 E N 1.028 121.309 120.200 0.134 0.000 2.047 176 E HA -0.163 4.192 4.350 0.008 0.000 0.191 176 E C 1.891 178.601 176.600 0.183 0.000 0.987 176 E CA 1.099 57.610 56.400 0.185 0.000 0.799 176 E CB -0.064 29.712 29.700 0.128 0.000 0.752 176 E HN 0.059 nan 8.360 nan 0.000 0.449 177 M N 0.245 119.902 119.600 0.096 0.000 2.086 177 M HA -0.136 4.349 4.480 0.008 0.000 0.261 177 M C 2.017 178.364 176.300 0.079 0.000 1.067 177 M CA 1.560 56.896 55.300 0.060 0.000 1.116 177 M CB -0.480 32.126 32.600 0.010 0.000 1.348 177 M HN 0.227 nan 8.290 nan 0.000 0.407 178 I N 0.096 120.729 120.570 0.105 0.000 2.226 178 I HA -0.201 3.973 4.170 0.008 0.000 0.245 178 I C 2.574 178.742 176.117 0.085 0.000 1.100 178 I CA 1.254 62.614 61.300 0.101 0.000 1.374 178 I CB -1.105 37.013 38.000 0.197 0.000 1.057 178 I HN 0.415 nan 8.210 nan 0.000 0.413 179 G N 0.032 108.932 108.800 0.167 0.000 2.446 179 G HA2 -0.336 3.629 3.960 0.008 0.000 0.217 179 G HA3 -0.336 3.629 3.960 0.008 0.000 0.217 179 G C 1.634 176.644 174.900 0.182 0.000 1.168 179 G CA 0.770 45.978 45.100 0.181 0.000 0.771 179 G HN 0.338 nan 8.290 nan 0.000 0.551 180 Y N 1.034 121.320 120.300 -0.022 0.000 2.163 180 Y HA 0.077 4.632 4.550 0.008 0.000 0.288 180 Y C 2.533 178.301 175.900 -0.219 0.000 1.136 180 Y CA 1.144 59.054 58.100 -0.316 0.000 1.147 180 Y CB -0.186 37.905 38.460 -0.614 0.000 0.987 180 Y HN 0.084 nan 8.280 nan 0.000 0.509 181 L N -0.490 120.601 121.223 -0.220 0.000 2.376 181 L HA -0.160 4.185 4.340 0.008 0.000 0.219 181 L C 2.191 178.894 176.870 -0.278 0.000 1.133 181 L CA 0.517 55.137 54.840 -0.367 0.000 0.816 181 L CB -0.408 41.474 42.059 -0.295 0.000 0.933 181 L HN 0.314 nan 8.230 nan 0.000 0.449 182 L N -1.066 120.052 121.223 -0.174 0.000 2.072 182 L HA -0.158 4.187 4.340 0.008 0.000 0.205 182 L C 2.468 179.247 176.870 -0.151 0.000 1.079 182 L CA 0.757 55.515 54.840 -0.137 0.000 0.752 182 L CB -0.269 41.727 42.059 -0.105 0.000 0.906 182 L HN 0.042 nan 8.230 nan 0.000 0.436 183 V N -0.477 119.340 119.914 -0.161 0.000 2.307 183 V HA -0.220 3.904 4.120 0.008 0.000 0.245 183 V C 2.678 178.646 176.094 -0.209 0.000 1.045 183 V CA 1.436 63.664 62.300 -0.119 0.000 1.024 183 V CB -0.594 31.211 31.823 -0.030 0.000 0.651 183 V HN 0.398 nan 8.190 nan 0.000 0.449 184 R N 0.728 120.980 120.500 -0.415 0.000 2.081 184 R HA -0.063 4.282 4.340 0.008 0.000 0.235 184 R C 2.444 178.423 176.300 -0.535 0.000 1.131 184 R CA 1.481 57.301 56.100 -0.466 0.000 0.960 184 R CB -1.547 28.441 30.300 -0.520 0.000 0.856 184 R HN 0.554 nan 8.270 nan 0.000 0.436 185 G N 0.156 108.740 108.800 -0.359 0.000 2.422 185 G HA2 -0.197 3.768 3.960 0.008 0.000 0.218 185 G HA3 -0.197 3.768 3.960 0.008 0.000 0.218 185 G C 1.602 176.414 174.900 -0.147 0.000 1.146 185 G CA 0.907 45.875 45.100 -0.220 0.000 0.769 185 G HN 0.473 nan 8.290 nan 0.000 0.547 186 G N 0.298 109.021 108.800 -0.129 0.000 2.422 186 G HA2 -0.100 3.864 3.960 0.008 0.000 0.218 186 G HA3 -0.100 3.864 3.960 0.008 0.000 0.218 186 G C 1.729 176.640 174.900 0.018 0.000 1.140 186 G CA 1.072 46.148 45.100 -0.041 0.000 0.775 186 G HN 0.319 nan 8.290 nan 0.000 0.545 187 V N 0.418 120.299 119.914 -0.054 0.000 2.358 187 V HA -0.186 3.939 4.120 0.008 0.000 0.246 187 V C 2.410 178.450 176.094 -0.090 0.000 1.047 187 V CA 2.058 64.331 62.300 -0.046 0.000 1.035 187 V CB -0.803 30.904 31.823 -0.195 0.000 0.658 187 V HN 0.557 nan 8.190 nan 0.000 0.452 188 H N -0.094 118.866 119.070 -0.183 0.000 2.353 188 H HA -0.098 4.463 4.556 0.008 0.000 0.300 188 H C 2.348 177.570 175.328 -0.177 0.000 1.090 188 H CA 1.048 56.919 56.048 -0.295 0.000 1.327 188 H CB -0.068 29.620 29.762 -0.122 0.000 1.383 188 H HN 0.477 nan 8.280 nan 0.000 0.508 189 A N 1.342 124.242 122.820 0.134 0.000 1.902 189 A HA -0.138 4.187 4.320 0.008 0.000 0.217 189 A C 2.573 180.350 177.584 0.320 0.000 1.181 189 A CA 1.406 53.541 52.037 0.163 0.000 0.623 189 A CB -0.877 18.084 19.000 -0.066 0.000 0.818 189 A HN 0.467 nan 8.150 nan 0.000 0.443 190 A N -0.204 122.780 122.820 0.273 0.000 1.933 190 A HA 0.174 4.498 4.320 0.008 0.000 0.218 190 A C 2.492 180.328 177.584 0.421 0.000 1.175 190 A CA 2.047 54.310 52.037 0.378 0.000 0.628 190 A CB -0.958 18.303 19.000 0.435 0.000 0.814 190 A HN 1.027 nan 8.150 nan 0.000 0.444 191 A N -1.235 121.766 122.820 0.303 0.000 1.877 191 A HA -0.057 4.268 4.320 0.008 0.000 0.216 191 A C 2.068 179.731 177.584 0.131 0.000 1.186 191 A CA 1.585 53.732 52.037 0.183 0.000 0.620 191 A CB -0.790 18.030 19.000 -0.299 0.000 0.822 191 A HN 0.548 nan 8.150 nan 0.000 0.443 192 Y N 0.260 120.700 120.300 0.234 0.000 2.293 192 Y HA 0.002 4.556 4.550 0.007 0.000 0.291 192 Y C 2.728 178.775 175.900 0.246 0.000 1.137 192 Y CA 0.303 58.543 58.100 0.233 0.000 1.202 192 Y CB -1.179 37.434 38.460 0.254 0.000 0.990 192 Y HN 0.302 nan 8.280 nan 0.000 0.537 193 G N -0.101 108.968 108.800 0.449 0.000 2.402 193 G HA2 -0.226 3.739 3.960 0.008 0.000 0.216 193 G HA3 -0.226 3.739 3.960 0.008 0.000 0.216 193 G C 1.727 176.705 174.900 0.130 0.000 1.162 193 G CA 0.732 45.937 45.100 0.174 0.000 0.777 193 G HN 0.305 nan 8.290 nan 0.000 0.539 194 K N 0.548 121.066 120.400 0.197 0.000 2.097 194 K HA 0.084 4.409 4.320 0.008 0.000 0.205 194 K C 2.915 179.625 176.600 0.184 0.000 1.050 194 K CA 0.870 57.250 56.287 0.155 0.000 0.938 194 K CB -0.169 32.428 32.500 0.163 0.000 0.718 194 K HN 0.268 nan 8.250 nan 0.000 0.442 195 A N 1.372 124.345 122.820 0.255 0.000 1.902 195 A HA -0.130 4.194 4.320 0.008 0.000 0.217 195 A C 2.098 179.846 177.584 0.275 0.000 1.181 195 A CA 1.232 53.486 52.037 0.362 0.000 0.623 195 A CB -0.584 18.688 19.000 0.452 0.000 0.818 195 A HN 0.154 nan 8.150 nan 0.000 0.443 196 L N -0.664 120.660 121.223 0.169 0.000 2.093 196 L HA -0.190 4.154 4.340 0.008 0.000 0.208 196 L C 2.589 179.486 176.870 0.045 0.000 1.085 196 L CA 1.492 56.373 54.840 0.067 0.000 0.755 196 L CB -0.546 41.504 42.059 -0.015 0.000 0.904 196 L HN 0.488 nan 8.230 nan 0.000 0.435 197 E N -0.149 120.081 120.200 0.050 0.000 2.077 197 E HA -0.209 4.146 4.350 0.008 0.000 0.193 197 E C 2.282 178.921 176.600 0.064 0.000 0.989 197 E CA 1.617 58.039 56.400 0.037 0.000 0.800 197 E CB -0.127 29.593 29.700 0.033 0.000 0.746 197 E HN 0.537 nan 8.360 nan 0.000 0.452 198 S N 0.683 116.453 115.700 0.117 0.000 2.423 198 S HA -0.061 4.414 4.470 0.008 0.000 0.231 198 S C 1.967 176.650 174.600 0.138 0.000 1.014 198 S CA 0.654 58.941 58.200 0.146 0.000 0.965 198 S CB -0.198 63.137 63.200 0.225 0.000 0.785 198 S HN 0.154 nan 8.310 nan 0.000 0.495 199 L N 1.210 122.495 121.223 0.104 0.000 2.416 199 L HA 0.161 4.506 4.340 0.008 0.000 0.216 199 L C 2.634 179.508 176.870 0.007 0.000 1.098 199 L CA 1.210 56.063 54.840 0.023 0.000 0.840 199 L CB -0.165 41.843 42.059 -0.085 0.000 0.981 199 L HN 0.627 nan 8.230 nan 0.000 0.462 200 T N -5.934 108.627 114.554 0.012 0.000 2.954 200 T HA 0.282 4.636 4.350 0.008 0.000 0.252 200 T C 1.447 176.149 174.700 0.004 0.000 0.983 200 T CA 0.596 62.697 62.100 0.001 0.000 0.941 200 T CB 1.072 69.933 68.868 -0.012 0.000 1.141 200 T HN 0.266 nan 8.240 nan 0.000 0.500 201 G N 1.164 109.970 108.800 0.011 0.000 2.176 201 G HA2 -0.226 3.739 3.960 0.008 0.000 0.253 201 G HA3 -0.226 3.739 3.960 0.008 0.000 0.253 201 G C 0.053 174.951 174.900 -0.003 0.000 0.979 201 G CA 0.009 45.114 45.100 0.008 0.000 0.641 201 G HN 0.790 nan 8.290 nan 0.000 0.530 202 V N 1.470 121.376 119.914 -0.013 0.000 2.488 202 V HA 0.290 4.415 4.120 0.008 0.000 0.277 202 V C 0.818 176.889 176.094 -0.037 0.000 1.046 202 V CA -0.173 62.110 62.300 -0.027 0.000 0.986 202 V CB 1.439 33.237 31.823 -0.042 0.000 0.989 202 V HN 0.398 nan 8.190 nan 0.000 0.475 203 E N 5.337 125.519 120.200 -0.029 0.000 2.222 203 E HA 0.059 4.414 4.350 0.008 0.000 0.312 203 E C 0.812 177.383 176.600 -0.049 0.000 1.263 203 E CA -0.304 56.081 56.400 -0.026 0.000 1.356 203 E CB 0.189 29.884 29.700 -0.008 0.000 1.180 203 E HN 0.575 nan 8.360 nan 0.000 0.494 204 M N 0.373 119.905 119.600 -0.114 0.000 2.149 204 M HA -0.150 4.335 4.480 0.008 0.000 0.261 204 M C 2.371 178.609 176.300 -0.104 0.000 1.064 204 M CA 1.772 56.922 55.300 -0.250 0.000 1.102 204 M CB -1.487 30.779 32.600 -0.558 0.000 1.369 204 M HN 0.365 nan 8.290 nan 0.000 0.408 205 T N -2.047 112.514 114.554 0.011 0.000 2.929 205 T HA -0.150 4.205 4.350 0.008 0.000 0.271 205 T C 1.716 176.487 174.700 0.118 0.000 1.085 205 T CA 1.198 63.381 62.100 0.138 0.000 1.125 205 T CB -0.367 68.573 68.868 0.120 0.000 0.874 205 T HN 0.439 nan 8.240 nan 0.000 0.494 206 K N 0.385 120.825 120.400 0.066 0.000 2.439 206 K HA 0.147 4.472 4.320 0.008 0.000 0.197 206 K C 2.119 178.765 176.600 0.076 0.000 1.041 206 K CA 0.495 56.816 56.287 0.057 0.000 0.970 206 K CB -0.265 32.253 32.500 0.030 0.000 0.773 206 K HN 0.423 nan 8.250 nan 0.000 0.479 207 M N 1.000 120.669 119.600 0.114 0.000 2.506 207 M HA 0.083 4.567 4.480 0.008 0.000 0.260 207 M C -0.215 176.180 176.300 0.157 0.000 1.104 207 M CA 0.364 55.749 55.300 0.142 0.000 1.112 207 M CB 0.314 33.032 32.600 0.197 0.000 1.401 207 M HN 0.016 nan 8.290 nan 0.000 0.473 208 L N 2.312 123.641 121.223 0.176 0.000 2.436 208 L HA 0.293 4.638 4.340 0.008 0.000 0.265 208 L C -1.969 174.943 176.870 0.070 0.000 1.168 208 L CA -1.854 53.061 54.840 0.125 0.000 0.815 208 L CB -0.106 42.041 42.059 0.146 0.000 1.109 208 L HN 0.065 nan 8.230 nan 0.000 0.462 209 P HA 0.417 nan 4.420 nan 0.000 0.282 209 P C -1.043 176.260 177.300 0.006 0.000 1.259 209 P CA -0.374 62.735 63.100 0.015 0.000 0.826 209 P CB 1.806 33.502 31.700 -0.007 0.000 1.064 210 I N 2.038 122.592 120.570 -0.026 0.000 2.468 210 I HA 0.290 4.465 4.170 0.008 0.000 0.285 210 I C -2.365 173.709 176.117 -0.072 0.000 1.039 210 I CA -2.579 58.700 61.300 -0.036 0.000 1.074 210 I CB 2.230 40.206 38.000 -0.040 0.000 1.228 210 I HN 0.137 nan 8.210 nan 0.000 0.436 211 P HA 0.055 nan 4.420 nan 0.000 0.274 211 P C -0.541 176.746 177.300 -0.022 0.000 1.260 211 P CA -0.601 62.481 63.100 -0.031 0.000 0.793 211 P CB 0.556 32.238 31.700 -0.029 0.000 1.048 212 K N 1.217 121.611 120.400 -0.010 0.000 2.243 212 K HA 0.334 4.659 4.320 0.008 0.000 0.232 212 K C -0.667 175.925 176.600 -0.013 0.000 1.237 212 K CA 0.235 56.518 56.287 -0.006 0.000 1.161 212 K CB -1.772 30.729 32.500 0.002 0.000 1.505 212 K HN 0.343 nan 8.250 nan 0.000 0.271 213 I N 0.830 121.386 120.570 -0.023 0.000 2.692 213 I HA 0.284 4.459 4.170 0.008 0.000 0.293 213 I C -1.394 174.698 176.117 -0.042 0.000 1.200 213 I CA -0.745 60.536 61.300 -0.031 0.000 1.036 213 I CB 1.676 39.654 38.000 -0.037 0.000 1.258 213 I HN 0.203 nan 8.210 nan 0.000 0.421 214 D N 6.032 126.406 120.400 -0.043 0.000 2.255 214 D HA 0.189 4.834 4.640 0.008 0.000 0.249 214 D C 0.605 176.862 176.300 -0.073 0.000 1.078 214 D CA -0.247 53.722 54.000 -0.051 0.000 0.896 214 D CB 1.217 41.990 40.800 -0.045 0.000 1.194 214 D HN 0.479 nan 8.370 nan 0.000 0.429 215 N N 0.287 118.939 118.700 -0.080 0.000 2.289 215 N HA -0.149 4.596 4.740 0.008 0.000 0.184 215 N C 1.663 177.115 175.510 -0.097 0.000 1.016 215 N CA 0.640 53.631 53.050 -0.098 0.000 0.872 215 N CB -0.101 38.334 38.487 -0.087 0.000 0.973 215 N HN 0.426 nan 8.380 nan 0.000 0.433 216 S N 0.062 115.709 115.700 -0.089 0.000 2.469 216 S HA -0.016 4.459 4.470 0.008 0.000 0.238 216 S C 1.458 176.018 174.600 -0.067 0.000 0.998 216 S CA 0.708 58.858 58.200 -0.083 0.000 0.957 216 S CB 0.019 63.171 63.200 -0.080 0.000 0.764 216 S HN 0.064 nan 8.310 nan 0.000 0.514 217 K N 0.817 121.176 120.400 -0.069 0.000 2.459 217 K HA 0.288 4.613 4.320 0.008 0.000 0.193 217 K C 0.073 176.631 176.600 -0.070 0.000 1.030 217 K CA 0.074 56.327 56.287 -0.057 0.000 1.026 217 K CB -0.067 32.403 32.500 -0.049 0.000 0.809 217 K HN 0.429 nan 8.250 nan 0.000 0.504 218 I N 2.785 123.287 120.570 -0.113 0.000 2.306 218 I HA 0.145 4.319 4.170 0.008 0.000 0.288 218 I C -1.701 174.372 176.117 -0.073 0.000 1.036 218 I CA -2.705 58.491 61.300 -0.175 0.000 1.221 218 I CB 0.928 38.715 38.000 -0.355 0.000 1.385 218 I HN -0.254 nan 8.210 nan 0.000 0.472 219 P HA -0.225 nan 4.420 nan 0.000 0.219 219 P C 1.142 178.455 177.300 0.021 0.000 1.161 219 P CA 1.687 64.799 63.100 0.020 0.000 0.909 219 P CB 0.451 32.187 31.700 0.059 0.000 0.793 220 E N -1.102 119.147 120.200 0.082 0.000 2.204 220 E HA -0.086 4.268 4.350 0.008 0.000 0.194 220 E C 2.051 178.751 176.600 0.166 0.000 0.989 220 E CA 1.349 57.823 56.400 0.124 0.000 0.824 220 E CB -0.863 28.977 29.700 0.234 0.000 0.756 220 E HN 0.216 nan 8.360 nan 0.000 0.477 221 A N 0.696 123.572 122.820 0.092 0.000 1.903 221 A HA -0.086 4.239 4.320 0.008 0.000 0.213 221 A C 2.027 179.653 177.584 0.070 0.000 1.185 221 A CA 1.368 53.474 52.037 0.115 0.000 0.628 221 A CB -0.269 18.723 19.000 -0.012 0.000 0.830 221 A HN 0.069 nan 8.150 nan 0.000 0.446 222 K N 0.929 121.321 120.400 -0.013 0.000 2.103 222 K HA -0.180 4.144 4.320 0.008 0.000 0.207 222 K C 1.946 178.502 176.600 -0.073 0.000 1.048 222 K CA 2.097 58.352 56.287 -0.053 0.000 0.930 222 K CB -0.322 32.142 32.500 -0.059 0.000 0.716 222 K HN 0.477 nan 8.250 nan 0.000 0.444 223 K N -0.876 119.456 120.400 -0.112 0.000 2.044 223 K HA -0.217 4.107 4.320 0.008 0.000 0.210 223 K C 1.666 178.066 176.600 -0.334 0.000 1.049 223 K CA 1.845 57.976 56.287 -0.259 0.000 0.927 223 K CB -0.301 31.960 32.500 -0.398 0.000 0.713 223 K HN 0.214 nan 8.250 nan 0.000 0.443 224 Y N 0.281 120.596 120.300 0.025 0.000 2.395 224 Y HA 0.018 4.572 4.550 0.008 0.000 0.293 224 Y C 2.207 178.078 175.900 -0.048 0.000 1.123 224 Y CA 0.859 58.976 58.100 0.029 0.000 1.227 224 Y CB -0.063 38.613 38.460 0.360 0.000 1.012 224 Y HN 0.042 nan 8.280 nan 0.000 0.552 225 M N -0.553 119.109 119.600 0.104 0.000 2.200 225 M HA -0.174 4.310 4.480 0.008 0.000 0.265 225 M C 1.163 177.498 176.300 0.058 0.000 1.066 225 M CA 1.343 56.691 55.300 0.080 0.000 1.127 225 M CB -0.175 32.285 32.600 -0.233 0.000 1.379 225 M HN 0.085 nan 8.290 nan 0.000 0.420 226 D N 0.604 120.972 120.400 -0.053 0.000 2.264 226 D HA -0.051 4.594 4.640 0.008 0.000 0.208 226 D C 1.749 177.986 176.300 -0.106 0.000 0.966 226 D CA 1.051 55.013 54.000 -0.063 0.000 0.864 226 D CB -0.065 40.681 40.800 -0.091 0.000 0.933 226 D HN 0.362 nan 8.370 nan 0.000 0.499 227 L N -0.923 120.155 121.223 -0.242 0.000 2.591 227 L HA 0.193 4.537 4.340 0.008 0.000 0.228 227 L C 1.481 178.142 176.870 -0.347 0.000 1.133 227 L CA 0.345 54.934 54.840 -0.419 0.000 0.880 227 L CB 0.066 41.591 42.059 -0.890 0.000 1.033 227 L HN 0.082 nan 8.230 nan 0.000 0.450 228 G N -0.763 107.975 108.800 -0.104 0.000 2.141 228 G HA2 -0.302 3.662 3.960 0.008 0.000 0.242 228 G HA3 -0.302 3.662 3.960 0.008 0.000 0.242 228 G C 0.490 175.500 174.900 0.184 0.000 0.982 228 G CA 0.001 45.126 45.100 0.041 0.000 0.662 228 G HN 0.195 nan 8.290 nan 0.000 0.527 229 F N 1.376 121.477 119.950 0.253 0.000 2.546 229 F HA 0.064 4.596 4.527 0.007 0.000 0.298 229 F C 2.489 178.391 175.800 0.170 0.000 1.120 229 F CA 0.894 59.037 58.000 0.238 0.000 1.456 229 F CB -0.634 38.578 39.000 0.354 0.000 1.088 229 F HN 0.660 nan 8.300 nan 0.000 0.572 230 H N -0.494 118.737 119.070 0.268 0.000 2.547 230 H HA 0.138 4.699 4.556 0.008 0.000 0.272 230 H C 1.453 176.935 175.328 0.257 0.000 0.989 230 H CA 0.538 56.701 56.048 0.193 0.000 1.214 230 H CB -0.448 29.394 29.762 0.133 0.000 1.389 230 H HN 0.261 nan 8.280 nan 0.000 0.577 231 R N 0.481 120.864 120.500 -0.195 0.000 2.290 231 R HA 0.107 4.452 4.340 0.008 0.000 0.197 231 R C -0.263 176.172 176.300 0.226 0.000 0.913 231 R CA -0.154 55.922 56.100 -0.039 0.000 1.040 231 R CB 0.332 30.491 30.300 -0.236 0.000 0.992 231 R HN 0.165 nan 8.270 nan 0.000 0.500 232 N N 1.509 120.273 118.700 0.106 0.000 2.426 232 N HA 0.137 4.882 4.740 0.008 0.000 0.275 232 N C -1.234 174.099 175.510 -0.296 0.000 1.019 232 N CA -0.390 52.587 53.050 -0.121 0.000 0.941 232 N CB 1.982 40.175 38.487 -0.490 0.000 1.123 232 N HN -0.052 nan 8.380 nan 0.000 0.486 233 L N 3.846 124.837 121.223 -0.387 0.000 2.301 233 L HA 0.389 4.733 4.340 0.008 0.000 0.278 233 L C -1.258 175.399 176.870 -0.354 0.000 1.022 233 L CA -0.661 53.842 54.840 -0.562 0.000 0.854 233 L CB -0.101 41.283 42.059 -1.124 0.000 1.226 233 L HN 0.364 nan 8.230 nan 0.000 0.429 234 Y N 3.596 123.805 120.300 -0.152 0.000 2.359 234 Y HA 0.272 4.827 4.550 0.009 0.000 0.330 234 Y C 0.840 176.595 175.900 -0.242 0.000 1.143 234 Y CA -0.009 57.927 58.100 -0.273 0.000 1.318 234 Y CB 0.529 38.657 38.460 -0.553 0.000 1.234 234 Y HN 0.461 nan 8.280 nan 0.000 0.522 235 R N 4.433 124.880 120.500 -0.088 0.000 2.296 235 R HA 0.206 4.551 4.340 0.008 0.000 0.327 235 R C -1.174 175.104 176.300 -0.037 0.000 1.137 235 R CA -0.375 55.722 56.100 -0.006 0.000 1.020 235 R CB -0.375 29.928 30.300 0.006 0.000 1.110 235 R HN 0.634 nan 8.270 nan 0.000 0.499 236 F N 2.190 122.180 119.950 0.067 0.000 2.668 236 F HA 0.108 4.639 4.527 0.008 0.000 0.365 236 F C 0.644 176.494 175.800 0.082 0.000 1.165 236 F CA 0.354 58.391 58.000 0.062 0.000 1.344 236 F CB 0.272 39.297 39.000 0.040 0.000 1.658 236 F HN 0.269 nan 8.300 nan 0.000 0.620 237 S N 0.218 116.017 115.700 0.164 0.000 2.543 237 S HA 0.396 4.871 4.470 0.008 0.000 0.273 237 S C -2.001 172.611 174.600 0.020 0.000 1.152 237 S CA -1.152 57.113 58.200 0.107 0.000 0.910 237 S CB 1.531 64.814 63.200 0.137 0.000 1.105 237 S HN -0.016 nan 8.310 nan 0.000 0.465 238 P HA 0.063 nan 4.420 nan 0.000 0.215 238 P C 0.270 177.543 177.300 -0.046 0.000 1.157 238 P CA 1.254 64.340 63.100 -0.024 0.000 0.863 238 P CB 0.193 31.878 31.700 -0.026 0.000 0.787 239 E N -2.616 117.534 120.200 -0.083 0.000 2.702 239 E HA 0.112 4.467 4.350 0.008 0.000 0.225 239 E C -0.187 176.316 176.600 -0.162 0.000 0.942 239 E CA -0.144 56.197 56.400 -0.098 0.000 1.210 239 E CB 0.499 30.147 29.700 -0.086 0.000 1.143 239 E HN 0.241 nan 8.360 nan 0.000 0.544 240 D N 0.040 120.275 120.400 -0.274 0.000 2.440 240 D HA 0.169 4.814 4.640 0.008 0.000 0.258 240 D C -0.309 175.725 176.300 -0.443 0.000 1.092 240 D CA -0.523 53.160 54.000 -0.529 0.000 1.016 240 D CB 0.727 40.907 40.800 -1.034 0.000 1.141 240 D HN -0.068 nan 8.370 nan 0.000 0.552 241 Y N -0.516 119.749 120.300 -0.059 0.000 3.234 241 Y HA -0.225 4.329 4.550 0.007 0.000 0.207 241 Y C 1.208 177.071 175.900 -0.061 0.000 1.316 241 Y CA 0.033 58.081 58.100 -0.086 0.000 1.309 241 Y CB -2.379 36.002 38.460 -0.131 0.000 1.408 241 Y HN 0.289 nan 8.280 nan 0.000 0.544 242 R N -0.031 120.485 120.500 0.028 0.000 2.310 242 R HA 0.037 4.382 4.340 0.008 0.000 0.202 242 R C 0.195 176.505 176.300 0.017 0.000 0.933 242 R CA 0.594 56.702 56.100 0.013 0.000 1.054 242 R CB 0.232 30.524 30.300 -0.013 0.000 0.985 242 R HN 0.327 nan 8.270 nan 0.000 0.489 243 D N 0.517 120.932 120.400 0.024 0.000 2.463 243 D HA 0.080 4.724 4.640 0.008 0.000 0.224 243 D C 1.390 177.686 176.300 -0.006 0.000 1.174 243 D CA 0.016 54.019 54.000 0.006 0.000 0.829 243 D CB 0.430 41.231 40.800 0.002 0.000 0.993 243 D HN 0.146 nan 8.370 nan 0.000 0.497 244 L N 0.390 121.619 121.223 0.009 0.000 2.083 244 L HA -0.079 4.266 4.340 0.008 0.000 0.209 244 L C 2.465 179.374 176.870 0.065 0.000 1.083 244 L CA 1.381 56.228 54.840 0.011 0.000 0.752 244 L CB -0.427 41.635 42.059 0.004 0.000 0.899 244 L HN 0.135 nan 8.230 nan 0.000 0.433 245 G N -0.142 108.696 108.800 0.063 0.000 2.535 245 G HA2 -0.166 3.798 3.960 0.008 0.000 0.218 245 G HA3 -0.166 3.798 3.960 0.008 0.000 0.218 245 G C 1.556 176.470 174.900 0.025 0.000 1.122 245 G CA 0.268 45.408 45.100 0.068 0.000 0.769 245 G HN 0.284 nan 8.290 nan 0.000 0.549 246 L N -0.635 120.588 121.223 -0.001 0.000 2.291 246 L HA 0.167 4.512 4.340 0.008 0.000 0.214 246 L C 2.427 179.278 176.870 -0.032 0.000 1.120 246 L CA 0.555 55.378 54.840 -0.028 0.000 0.799 246 L CB -0.122 41.904 42.059 -0.054 0.000 0.925 246 L HN 0.252 nan 8.230 nan 0.000 0.446 247 I N -2.638 117.927 120.570 -0.008 0.000 3.443 247 I HA -0.078 4.096 4.170 0.008 0.000 0.277 247 I C 0.938 177.128 176.117 0.122 0.000 1.169 247 I CA 0.057 61.375 61.300 0.030 0.000 1.419 247 I CB 0.265 38.267 38.000 0.004 0.000 1.331 247 I HN 0.246 nan 8.210 nan 0.000 0.458 248 W N 6.436 127.699 121.300 -0.062 0.000 2.290 248 W HA 0.250 4.914 4.660 0.007 0.000 0.408 248 W C -0.305 176.186 176.519 -0.046 0.000 0.966 248 W CA 0.041 57.354 57.345 -0.053 0.000 1.579 248 W CB 0.067 29.487 29.460 -0.067 0.000 1.662 248 W HN 0.114 nan 8.180 nan 0.000 0.341 249 K N 3.742 123.907 120.400 -0.392 0.000 2.617 249 K HA 0.740 5.065 4.320 0.008 0.000 0.293 249 K C 0.030 176.414 176.600 -0.359 0.000 1.034 249 K CA -0.373 55.696 56.287 -0.363 0.000 0.884 249 K CB 1.150 33.553 32.500 -0.163 0.000 1.541 249 K HN 0.416 nan 8.250 nan 0.000 0.409 250 G N -0.101 108.537 108.800 -0.270 0.000 2.615 250 G HA2 0.155 4.120 3.960 0.008 0.000 0.218 250 G HA3 0.155 4.120 3.960 0.008 0.000 0.218 250 G C -0.432 174.325 174.900 -0.239 0.000 1.339 250 G CA -0.364 44.612 45.100 -0.207 0.000 0.884 250 G HN 1.154 nan 8.290 nan 0.000 0.559 251 A N -0.415 122.306 122.820 -0.164 0.000 2.371 251 A HA 0.729 5.053 4.320 0.008 0.000 0.257 251 A C 0.936 178.434 177.584 -0.142 0.000 1.089 251 A CA 1.324 53.283 52.037 -0.129 0.000 0.794 251 A CB 0.808 19.768 19.000 -0.066 0.000 1.029 251 A HN 2.329 nan 8.150 nan 0.000 0.488 252 S N 1.969 117.615 115.700 -0.090 0.000 2.537 252 S HA 0.416 4.891 4.470 0.008 0.000 0.275 252 S C -1.737 172.893 174.600 0.051 0.000 1.272 252 S CA -1.292 56.901 58.200 -0.012 0.000 1.050 252 S CB 0.662 63.916 63.200 0.089 0.000 0.961 252 S HN 0.429 nan 8.310 nan 0.000 0.496 253 P HA -0.031 nan 4.420 nan 0.000 0.225 253 P C 0.994 178.336 177.300 0.070 0.000 1.148 253 P CA 0.672 63.821 63.100 0.081 0.000 0.779 253 P CB 0.197 31.965 31.700 0.115 0.000 0.780 254 E N 0.291 120.548 120.200 0.094 0.000 2.028 254 E HA -0.134 4.221 4.350 0.008 0.000 0.190 254 E C 0.881 177.492 176.600 0.018 0.000 0.984 254 E CA 1.621 58.044 56.400 0.039 0.000 0.800 254 E CB -0.530 29.172 29.700 0.003 0.000 0.758 254 E HN 0.481 nan 8.360 nan 0.000 0.448 255 D N -2.722 117.717 120.400 0.065 0.000 2.538 255 D HA 0.193 4.838 4.640 0.008 0.000 0.241 255 D C 1.095 177.421 176.300 0.043 0.000 1.297 255 D CA 0.476 54.504 54.000 0.046 0.000 0.804 255 D CB 0.352 41.190 40.800 0.063 0.000 1.122 255 D HN 0.196 nan 8.370 nan 0.000 0.519 256 G N 0.684 109.507 108.800 0.038 0.000 2.184 256 G HA2 -0.303 3.662 3.960 0.008 0.000 0.264 256 G HA3 -0.303 3.662 3.960 0.008 0.000 0.264 256 G C 0.592 175.488 174.900 -0.006 0.000 0.975 256 G CA 0.795 45.900 45.100 0.009 0.000 0.642 256 G HN 0.852 nan 8.290 nan 0.000 0.536 257 T N -1.409 113.152 114.554 0.012 0.000 2.828 257 T HA 0.533 4.888 4.350 0.008 0.000 0.290 257 T C 0.265 174.920 174.700 -0.074 0.000 1.019 257 T CA 0.235 62.325 62.100 -0.016 0.000 1.031 257 T CB 1.985 70.860 68.868 0.011 0.000 1.001 257 T HN 0.457 nan 8.240 nan 0.000 0.531 258 E N 0.900 121.045 120.200 -0.092 0.000 2.376 258 E HA 0.331 4.686 4.350 0.008 0.000 0.266 258 E C 0.027 176.513 176.600 -0.190 0.000 1.009 258 E CA -0.600 55.714 56.400 -0.144 0.000 0.902 258 E CB 0.205 29.838 29.700 -0.111 0.000 0.972 258 E HN 0.711 nan 8.360 nan 0.000 0.439 259 V N 2.638 122.355 119.914 -0.328 0.000 2.863 259 V HA 0.752 4.877 4.120 0.008 0.000 0.307 259 V C -0.105 175.805 176.094 -0.307 0.000 1.061 259 V CA -0.738 61.324 62.300 -0.397 0.000 1.024 259 V CB 1.527 32.737 31.823 -1.021 0.000 1.049 259 V HN 0.506 nan 8.190 nan 0.000 0.471 260 V N 2.604 122.504 119.914 -0.025 0.000 3.159 260 V HA 0.669 4.794 4.120 0.008 0.000 0.308 260 V C -0.697 175.559 176.094 0.271 0.000 1.190 260 V CA -0.502 61.834 62.300 0.061 0.000 1.037 260 V CB 2.663 34.486 31.823 0.001 0.000 1.060 260 V HN 0.945 nan 8.190 nan 0.000 0.437 261 V N 4.588 124.608 119.914 0.177 0.000 2.439 261 V HA 0.477 4.602 4.120 0.008 0.000 0.282 261 V C -0.238 175.834 176.094 -0.037 0.000 1.039 261 V CA -0.378 61.977 62.300 0.093 0.000 0.913 261 V CB 1.572 33.448 31.823 0.089 0.000 0.983 261 V HN 0.616 nan 8.190 nan 0.000 0.460 262 V N 4.372 124.193 119.914 -0.155 0.000 2.347 262 V HA 0.321 4.446 4.120 0.008 0.000 0.280 262 V C -0.179 175.866 176.094 -0.083 0.000 1.021 262 V CA -0.833 61.372 62.300 -0.158 0.000 0.847 262 V CB 1.508 33.113 31.823 -0.363 0.000 0.990 262 V HN 0.813 nan 8.190 nan 0.000 0.444 263 D N 4.385 124.762 120.400 -0.038 0.000 2.390 263 D HA 0.481 5.125 4.640 0.008 0.000 0.249 263 D C 0.689 176.972 176.300 -0.029 0.000 1.144 263 D CA 1.414 55.397 54.000 -0.029 0.000 0.880 263 D CB 1.473 42.262 40.800 -0.018 0.000 1.182 263 D HN 0.986 nan 8.370 nan 0.000 0.451 264 G N 2.846 111.608 108.800 -0.064 0.000 2.707 264 G HA2 -0.119 3.845 3.960 0.008 0.000 0.686 264 G HA3 -0.119 3.845 3.960 0.008 0.000 0.686 264 G C -2.955 171.802 174.900 -0.237 0.000 1.315 264 G CA -1.062 43.976 45.100 -0.103 0.000 0.832 264 G HN 0.375 nan 8.290 nan 0.000 0.573 265 P HA 0.453 nan 4.420 nan 0.000 0.278 265 P C -2.493 174.521 177.300 -0.477 0.000 1.258 265 P CA -1.199 61.522 63.100 -0.632 0.000 0.811 265 P CB 0.438 31.977 31.700 -0.268 0.000 1.063 266 P HA 0.123 nan 4.420 nan 0.000 0.272 266 P C 1.160 178.297 177.300 -0.273 0.000 1.240 266 P CA 0.101 62.808 63.100 -0.654 0.000 0.791 266 P CB -0.133 31.062 31.700 -0.841 0.000 0.978 267 T N -0.434 114.020 114.554 -0.167 0.000 2.684 267 T HA 0.058 4.413 4.350 0.008 0.000 0.267 267 T C 0.965 175.616 174.700 -0.081 0.000 1.036 267 T CA 1.616 63.668 62.100 -0.080 0.000 1.148 267 T CB -1.056 67.796 68.868 -0.026 0.000 0.863 267 T HN 0.903 nan 8.240 nan 0.000 0.436 268 G N -0.089 108.642 108.800 -0.115 0.000 2.725 268 G HA2 0.281 4.246 3.960 0.008 0.000 0.220 268 G HA3 0.281 4.246 3.960 0.008 0.000 0.220 268 G C -0.145 174.718 174.900 -0.062 0.000 1.357 268 G CA -0.556 44.484 45.100 -0.100 0.000 0.866 268 G HN 0.857 nan 8.290 nan 0.000 0.548 269 G N -0.740 108.030 108.800 -0.051 0.000 2.798 269 G HA2 0.915 4.879 3.960 0.008 0.000 0.286 269 G HA3 0.915 4.879 3.960 0.008 0.000 0.286 269 G C -2.874 172.024 174.900 -0.004 0.000 1.389 269 G CA -0.289 44.797 45.100 -0.023 0.000 0.894 269 G HN 0.807 nan 8.290 nan 0.000 0.488 270 P HA 0.287 nan 4.420 nan 0.000 0.274 270 P C 0.627 177.953 177.300 0.044 0.000 1.237 270 P CA -0.133 62.980 63.100 0.023 0.000 0.793 270 P CB 1.324 33.038 31.700 0.024 0.000 0.977 271 V N -0.190 119.750 119.914 0.043 0.000 3.319 271 V HA 0.339 4.464 4.120 0.008 0.000 0.303 271 V C 0.074 176.239 176.094 0.119 0.000 1.094 271 V CA -0.470 61.873 62.300 0.071 0.000 1.106 271 V CB -0.313 31.536 31.823 0.043 0.000 1.099 271 V HN 0.421 nan 8.190 nan 0.000 0.476 272 F N 1.558 121.501 119.950 -0.011 0.000 2.422 272 F HA 0.672 5.203 4.527 0.008 0.000 0.333 272 F C -0.380 175.417 175.800 -0.005 0.000 1.095 272 F CA -0.885 57.109 58.000 -0.010 0.000 1.038 272 F CB 1.472 40.465 39.000 -0.012 0.000 1.156 272 F HN 0.764 nan 8.300 nan 0.000 0.483 273 D N 4.132 123.915 120.400 -1.028 0.000 2.505 273 D HA 0.363 5.007 4.640 0.008 0.000 0.250 273 D C 0.297 175.932 176.300 -1.107 0.000 1.164 273 D CA -0.215 53.334 54.000 -0.751 0.000 0.870 273 D CB 1.920 42.498 40.800 -0.370 0.000 1.160 273 D HN 0.716 nan 8.370 nan 0.000 0.549 274 A N 2.782 125.142 122.820 -0.767 0.000 2.172 274 A HA 0.404 4.729 4.320 0.008 0.000 0.216 274 A C 1.348 178.840 177.584 -0.153 0.000 1.154 274 A CA 1.186 53.019 52.037 -0.340 0.000 0.701 274 A CB -0.807 18.216 19.000 0.038 0.000 0.789 274 A HN 1.046 nan 8.150 nan 0.000 0.465 275 G N -1.476 107.232 108.800 -0.153 0.000 2.693 275 G HA2 -0.247 3.718 3.960 0.008 0.000 0.226 275 G HA3 -0.247 3.718 3.960 0.008 0.000 0.226 275 G C -0.171 174.776 174.900 0.079 0.000 1.354 275 G CA 0.010 45.090 45.100 -0.033 0.000 0.873 275 G HN 1.035 nan 8.290 nan 0.000 0.562 276 H N 0.870 119.936 119.070 -0.007 0.000 2.646 276 H HA 0.471 5.032 4.556 0.008 0.000 0.325 276 H C -1.071 174.250 175.328 -0.012 0.000 1.075 276 H CA 0.086 56.133 56.048 -0.002 0.000 1.421 276 H CB 1.061 30.813 29.762 -0.017 0.000 1.461 276 H HN 0.440 nan 8.280 nan 0.000 0.525 277 D N 4.142 124.460 120.400 -0.137 0.000 2.375 277 D HA 0.182 4.827 4.640 0.008 0.000 0.259 277 D C 0.645 176.753 176.300 -0.319 0.000 1.235 277 D CA -0.199 53.663 54.000 -0.230 0.000 0.924 277 D CB 1.047 41.827 40.800 -0.034 0.000 1.143 277 D HN 0.746 nan 8.370 nan 0.000 0.529 278 A N 3.184 125.625 122.820 -0.632 0.000 1.908 278 A HA -0.067 4.258 4.320 0.008 0.000 0.218 278 A C 2.105 179.595 177.584 -0.156 0.000 1.181 278 A CA 1.873 53.732 52.037 -0.297 0.000 0.627 278 A CB -0.383 18.400 19.000 -0.361 0.000 0.818 278 A HN 0.589 nan 8.150 nan 0.000 0.445 279 A N -0.787 121.898 122.820 -0.226 0.000 2.019 279 A HA -0.119 4.206 4.320 0.008 0.000 0.219 279 A C 1.775 178.923 177.584 -0.727 0.000 1.164 279 A CA 1.629 53.455 52.037 -0.352 0.000 0.644 279 A CB -0.261 18.656 19.000 -0.138 0.000 0.805 279 A HN 0.436 nan 8.150 nan 0.000 0.449 280 E N -1.441 118.498 120.200 -0.436 0.000 2.479 280 E HA 0.137 4.492 4.350 0.008 0.000 0.193 280 E C -0.529 175.967 176.600 -0.173 0.000 1.049 280 E CA -0.216 56.013 56.400 -0.285 0.000 0.870 280 E CB -0.144 29.547 29.700 -0.014 0.000 0.944 280 E HN 0.520 nan 8.360 nan 0.000 0.492 281 F N -0.381 119.694 119.950 0.209 0.000 3.091 281 F HA -0.261 4.271 4.527 0.008 0.000 0.288 281 F C 0.233 176.146 175.800 0.189 0.000 0.907 281 F CA 0.541 58.688 58.000 0.245 0.000 1.028 281 F CB -2.357 36.749 39.000 0.177 0.000 1.022 281 F HN -0.034 nan 8.300 nan 0.000 0.665 282 A N 0.327 123.302 122.820 0.259 0.000 2.335 282 A HA 0.776 5.101 4.320 0.008 0.000 0.304 282 A C -1.279 176.453 177.584 0.247 0.000 1.118 282 A CA -1.211 50.951 52.037 0.207 0.000 0.757 282 A CB 1.566 20.651 19.000 0.141 0.000 1.188 282 A HN -0.050 nan 8.150 nan 0.000 0.460 283 P HA 0.035 nan 4.420 nan 0.000 0.233 283 P C 0.097 177.456 177.300 0.098 0.000 1.167 283 P CA 1.076 64.239 63.100 0.105 0.000 0.770 283 P CB 0.513 32.259 31.700 0.076 0.000 0.837 284 E N -2.390 117.877 120.200 0.112 0.000 2.416 284 E HA 0.219 4.574 4.350 0.008 0.000 0.280 284 E C -0.139 176.654 176.600 0.321 0.000 1.055 284 E CA -0.757 55.740 56.400 0.161 0.000 0.825 284 E CB -0.244 29.465 29.700 0.015 0.000 1.312 284 E HN -0.259 nan 8.360 nan 0.000 0.452 285 F N 1.869 121.992 119.950 0.288 0.000 2.065 285 F HA -0.024 4.507 4.527 0.008 0.000 0.298 285 F C 0.726 176.738 175.800 0.353 0.000 1.112 285 F CA 2.136 60.382 58.000 0.410 0.000 1.212 285 F CB 0.158 39.386 39.000 0.380 0.000 0.975 285 F HN 0.518 nan 8.300 nan 0.000 0.476 286 H N 1.317 120.358 119.070 -0.048 0.000 3.092 286 H HA 0.276 4.837 4.556 0.008 0.000 0.308 286 H C -2.180 172.969 175.328 -0.299 0.000 1.047 286 H CA -2.051 53.842 56.048 -0.258 0.000 1.466 286 H CB 1.484 31.101 29.762 -0.242 0.000 1.597 286 H HN 0.011 nan 8.280 nan 0.000 0.512 287 P HA 0.027 nan 4.420 nan 0.000 0.242 287 P C 1.336 178.175 177.300 -0.769 0.000 1.197 287 P CA 0.514 63.169 63.100 -0.741 0.000 0.765 287 P CB 0.044 31.025 31.700 -1.198 0.000 0.936 288 G N 1.653 110.326 108.800 -0.211 0.000 2.529 288 G HA2 -0.319 3.645 3.960 0.008 0.000 0.219 288 G HA3 -0.319 3.645 3.960 0.008 0.000 0.219 288 G C 1.595 176.490 174.900 -0.008 0.000 1.177 288 G CA 0.941 46.050 45.100 0.016 0.000 0.773 288 G HN 0.375 nan 8.290 nan 0.000 0.573 289 E N 0.063 120.251 120.200 -0.019 0.000 2.051 289 E HA -0.084 4.271 4.350 0.008 0.000 0.192 289 E C 2.585 179.179 176.600 -0.010 0.000 0.991 289 E CA 0.723 57.118 56.400 -0.009 0.000 0.799 289 E CB -0.232 29.459 29.700 -0.015 0.000 0.748 289 E HN 0.477 nan 8.360 nan 0.000 0.449 290 L N 0.034 121.212 121.223 -0.074 0.000 2.083 290 L HA -0.181 4.164 4.340 0.008 0.000 0.209 290 L C 2.476 179.400 176.870 0.090 0.000 1.083 290 L CA 0.874 55.695 54.840 -0.031 0.000 0.752 290 L CB -0.624 41.382 42.059 -0.088 0.000 0.899 290 L HN 0.244 nan 8.230 nan 0.000 0.433 291 Y N 0.771 121.079 120.300 0.013 0.000 2.224 291 Y HA -0.199 4.356 4.550 0.008 0.000 0.289 291 Y C 2.573 178.490 175.900 0.029 0.000 1.146 291 Y CA 0.633 58.741 58.100 0.013 0.000 1.182 291 Y CB -0.724 37.730 38.460 -0.008 0.000 0.983 291 Y HN 0.302 nan 8.280 nan 0.000 0.524 292 E N -0.148 120.163 120.200 0.185 0.000 2.072 292 E HA -0.150 4.205 4.350 0.008 0.000 0.191 292 E C 2.218 178.878 176.600 0.099 0.000 0.985 292 E CA 1.190 57.661 56.400 0.118 0.000 0.801 292 E CB -0.290 29.458 29.700 0.080 0.000 0.750 292 E HN 0.410 nan 8.360 nan 0.000 0.452 293 I N 1.316 121.938 120.570 0.086 0.000 2.226 293 I HA -0.278 3.897 4.170 0.008 0.000 0.245 293 I C 2.589 178.754 176.117 0.081 0.000 1.100 293 I CA 0.983 62.322 61.300 0.066 0.000 1.374 293 I CB -0.343 37.685 38.000 0.047 0.000 1.057 293 I HN 0.083 nan 8.210 nan 0.000 0.413 294 A N 0.695 123.586 122.820 0.119 0.000 1.902 294 A HA -0.263 4.061 4.320 0.008 0.000 0.217 294 A C 2.404 180.120 177.584 0.221 0.000 1.181 294 A CA 1.889 54.014 52.037 0.146 0.000 0.623 294 A CB -0.550 18.562 19.000 0.187 0.000 0.818 294 A HN 0.350 nan 8.150 nan 0.000 0.443 295 K N -0.441 120.079 120.400 0.200 0.000 2.063 295 K HA -0.226 4.098 4.320 0.008 0.000 0.208 295 K C 1.828 178.550 176.600 0.202 0.000 1.048 295 K CA 1.847 58.257 56.287 0.205 0.000 0.928 295 K CB -0.118 32.447 32.500 0.108 0.000 0.713 295 K HN 0.214 nan 8.250 nan 0.000 0.442 296 K N 0.931 121.404 120.400 0.123 0.000 2.209 296 K HA -0.040 4.284 4.320 0.008 0.000 0.204 296 K C 1.825 178.459 176.600 0.056 0.000 1.048 296 K CA 0.826 57.161 56.287 0.081 0.000 0.940 296 K CB -0.156 32.375 32.500 0.051 0.000 0.729 296 K HN 0.191 nan 8.250 nan 0.000 0.451 297 L N -0.485 120.752 121.223 0.023 0.000 2.131 297 L HA -0.152 4.193 4.340 0.008 0.000 0.210 297 L C 0.732 177.507 176.870 -0.158 0.000 1.092 297 L CA 0.791 55.570 54.840 -0.101 0.000 0.759 297 L CB -0.318 41.618 42.059 -0.205 0.000 0.903 297 L HN 0.120 nan 8.230 nan 0.000 0.435 298 Y N 0.000 120.304 120.300 0.007 0.000 2.660 298 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 298 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 298 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 298 Y HN 0.000 nan 8.280 nan 0.000 0.758