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 2rgo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFSNKTRQDS IQKMQXXELD LLIIGGGITG AGVAVQAAAS GIKTGLIEMQ DATA SEQUENCE DFAEGTSSRS TKLVHGGIRY LKTFDVEVVA DTVGERAVVQ GIAPHIPKPD DATA SEQUENCE PMLLPIYEDE XXTTFNMFSV KVAMDLYDKL ANVTGTKYEN YTLTPEEVLE DATA SEQUENCE REPFLKKEGL KGAGVYLDFR NNDARLVIDN IKKAAEDGAY LVSKMKAVGF DATA SEQUENCE LYXGDQIVGV KARDLLTDEV IEIKAKLVIN TSGPWVDKVR NLNFXXPVSP DATA SEQUENCE KMRPTKGIHL VVDAKKLPVP QPTYFDTGKQ DGRMVFAIPR ENKTYFGTTD DATA SEQUENCE TDYQGDFTDP KVTQEDVDYL LDVINHRYPE ANITLADIEA SWAGLRPLLI DATA SEQUENCE GNSGSDYNGG XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXIS RGSSLEREPD GLLTLSGGKI TDYRKMAEGA LRLIRQLLKE DATA SEQUENCE EYGIETKEID SKKYQISGGN FDPTKXXXXX XXXXXXXXXX XXXXEDATYI DATA SEQUENCE ADFYGTNARR IFELAXXXAP YPGLSLAESA RLRYGLEEEM VLAPGDYLIR DATA SEQUENCE RTNHLLFERD QLDEIKQPVI DAIAEYFGWT EEEKAQQTKR LEALIAESDL DATA SEQUENCE RELKGEK 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 0.000 176.445 176.300 0.242 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 F N 3.217 123.183 119.950 0.027 0.000 3.159 2 F HA 0.529 5.056 4.527 -0.000 0.000 0.394 2 F C -0.747 175.088 175.800 0.059 0.000 1.214 2 F CA -0.153 57.871 58.000 0.039 0.000 1.241 2 F CB 0.352 39.356 39.000 0.006 0.000 2.238 2 F HN 0.618 nan 8.300 nan 0.000 0.658 3 S N 1.316 116.919 115.700 -0.162 0.000 3.121 3 S HA 0.291 4.761 4.470 -0.000 0.000 0.324 3 S C 0.800 175.374 174.600 -0.044 0.000 1.192 3 S CA -0.170 57.962 58.200 -0.112 0.000 0.937 3 S CB 0.694 63.913 63.200 0.032 0.000 1.336 3 S HN 0.283 nan 8.310 nan 0.000 0.664 4 N N 1.516 120.281 118.700 0.110 0.000 2.272 4 N HA -0.159 4.580 4.740 -0.000 0.000 0.185 4 N C 1.040 176.601 175.510 0.086 0.000 1.014 4 N CA 1.103 54.228 53.050 0.125 0.000 0.870 4 N CB -0.508 38.151 38.487 0.287 0.000 0.975 4 N HN 0.375 nan 8.380 nan 0.000 0.433 5 K N 0.711 121.166 120.400 0.092 0.000 1.980 5 K HA 0.027 4.347 4.320 -0.000 0.000 0.208 5 K C 2.122 178.755 176.600 0.056 0.000 1.043 5 K CA 1.579 57.907 56.287 0.070 0.000 0.938 5 K CB -1.145 31.398 32.500 0.073 0.000 0.724 5 K HN 0.273 nan 8.250 nan 0.000 0.438 6 T N 1.827 116.416 114.554 0.058 0.000 2.778 6 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 6 T C 1.971 176.711 174.700 0.066 0.000 1.050 6 T CA 1.669 63.820 62.100 0.084 0.000 1.137 6 T CB -0.145 68.798 68.868 0.125 0.000 0.860 6 T HN 0.309 nan 8.240 nan 0.000 0.468 7 R N 0.746 121.254 120.500 0.013 0.000 2.070 7 R HA -0.134 4.205 4.340 -0.000 0.000 0.233 7 R C 2.588 178.902 176.300 0.024 0.000 1.137 7 R CA 1.522 57.629 56.100 0.011 0.000 0.945 7 R CB -0.286 29.997 30.300 -0.029 0.000 0.845 7 R HN 0.171 nan 8.270 nan 0.000 0.430 8 Q N 0.900 120.712 119.800 0.020 0.000 2.170 8 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 8 Q C 1.346 177.350 176.000 0.006 0.000 0.976 8 Q CA 2.274 58.083 55.803 0.010 0.000 0.858 8 Q CB -0.393 28.353 28.738 0.013 0.000 0.907 8 Q HN 0.499 nan 8.270 nan 0.000 0.433 9 D N -1.322 119.092 120.400 0.023 0.000 2.084 9 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 9 D C 1.689 177.981 176.300 -0.013 0.000 0.990 9 D CA 1.701 55.711 54.000 0.016 0.000 0.826 9 D CB -0.163 40.667 40.800 0.052 0.000 0.971 9 D HN 0.200 nan 8.370 nan 0.000 0.453 10 S N -0.299 115.422 115.700 0.034 0.000 2.365 10 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 10 S C 2.120 176.662 174.600 -0.097 0.000 1.039 10 S CA 1.222 59.435 58.200 0.022 0.000 1.033 10 S CB -0.464 62.841 63.200 0.175 0.000 0.887 10 S HN 0.360 nan 8.310 nan 0.000 0.447 11 I N 1.597 122.143 120.570 -0.040 0.000 2.194 11 I HA -0.250 3.919 4.170 -0.000 0.000 0.246 11 I C 2.667 178.727 176.117 -0.095 0.000 1.093 11 I CA 1.177 62.445 61.300 -0.054 0.000 1.355 11 I CB -0.516 37.465 38.000 -0.032 0.000 1.046 11 I HN 0.308 nan 8.210 nan 0.000 0.413 12 Q N 1.083 120.827 119.800 -0.093 0.000 2.079 12 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 12 Q C 2.135 178.042 176.000 -0.156 0.000 0.974 12 Q CA 1.416 57.161 55.803 -0.096 0.000 0.840 12 Q CB -0.424 28.275 28.738 -0.064 0.000 0.898 12 Q HN 0.532 nan 8.270 nan 0.000 0.430 13 K N 0.183 120.428 120.400 -0.259 0.000 2.209 13 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 13 K C 1.659 177.996 176.600 -0.439 0.000 1.048 13 K CA 0.774 56.818 56.287 -0.405 0.000 0.940 13 K CB -0.061 32.010 32.500 -0.715 0.000 0.729 13 K HN 0.193 nan 8.250 nan 0.000 0.451 14 M N 1.178 120.546 119.600 -0.387 0.000 2.654 14 M HA 0.007 4.487 4.480 -0.000 0.000 0.217 14 M C 0.035 176.273 176.300 -0.104 0.000 1.183 14 M CA 0.398 55.571 55.300 -0.212 0.000 0.991 14 M CB 0.330 32.858 32.600 -0.120 0.000 1.749 14 M HN 0.011 nan 8.290 nan 0.000 0.475 19 L N 3.391 124.631 121.223 0.028 0.000 2.492 19 L HA 0.034 4.373 4.340 -0.000 0.000 0.280 19 L C 1.398 178.256 176.870 -0.020 0.000 1.240 19 L CA 0.114 54.979 54.840 0.041 0.000 0.831 19 L CB 0.320 42.428 42.059 0.082 0.000 1.100 19 L HN 0.655 nan 8.230 nan 0.000 0.505 20 D N 0.545 120.927 120.400 -0.030 0.000 2.103 20 D HA 0.031 4.671 4.640 -0.000 0.000 0.199 20 D C 0.087 176.338 176.300 -0.081 0.000 0.978 20 D CA 1.443 55.392 54.000 -0.084 0.000 0.829 20 D CB 0.271 41.028 40.800 -0.070 0.000 0.981 20 D HN 0.126 nan 8.370 nan 0.000 0.464 21 L N 0.559 121.760 121.223 -0.037 0.000 2.438 21 L HA 0.388 4.728 4.340 -0.000 0.000 0.270 21 L C -1.729 175.149 176.870 0.012 0.000 0.972 21 L CA -0.814 54.013 54.840 -0.022 0.000 0.831 21 L CB 2.116 44.160 42.059 -0.024 0.000 1.273 21 L HN -0.220 nan 8.230 nan 0.000 0.405 22 L N 5.979 127.215 121.223 0.022 0.000 2.296 22 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 22 L C -1.055 175.845 176.870 0.051 0.000 1.023 22 L CA 0.039 54.907 54.840 0.047 0.000 0.812 22 L CB 1.167 43.258 42.059 0.052 0.000 1.223 22 L HN 0.554 nan 8.230 nan 0.000 0.421 23 I N 6.382 126.987 120.570 0.058 0.000 2.362 23 I HA 0.363 4.532 4.170 -0.000 0.000 0.289 23 I C -0.528 175.629 176.117 0.067 0.000 0.994 23 I CA -0.455 60.882 61.300 0.061 0.000 1.158 23 I CB 1.504 39.539 38.000 0.058 0.000 1.315 23 I HN 0.480 nan 8.210 nan 0.000 0.451 24 I N 6.014 126.625 120.570 0.069 0.000 2.306 24 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 24 I C 0.432 176.582 176.117 0.055 0.000 1.036 24 I CA -0.244 61.089 61.300 0.055 0.000 1.221 24 I CB 0.949 38.985 38.000 0.060 0.000 1.385 24 I HN 0.818 nan 8.210 nan 0.000 0.472 25 G N 3.416 112.243 108.800 0.045 0.000 2.760 25 G HA2 0.131 4.091 3.960 -0.000 0.000 0.540 25 G HA3 0.131 4.091 3.960 -0.000 0.000 0.540 25 G C -0.121 174.830 174.900 0.086 0.000 1.476 25 G CA -0.535 44.596 45.100 0.051 0.000 0.949 25 G HN 0.836 nan 8.290 nan 0.000 0.633 26 G N 0.363 109.222 108.800 0.098 0.000 3.820 26 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 26 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 26 G C 0.884 175.879 174.900 0.159 0.000 1.152 26 G CA 0.966 46.178 45.100 0.187 0.000 0.921 26 G HN 1.186 nan 8.290 nan 0.000 0.544 27 G N 0.159 109.021 108.800 0.104 0.000 2.531 27 G HA2 0.337 4.297 3.960 -0.000 0.000 0.253 27 G HA3 0.337 4.297 3.960 -0.000 0.000 0.253 27 G C 0.942 175.856 174.900 0.024 0.000 1.439 27 G CA -0.414 44.732 45.100 0.075 0.000 1.056 27 G HN 0.078 nan 8.290 nan 0.000 0.555 28 I N -0.409 120.152 120.570 -0.014 0.000 2.394 28 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 28 I C 2.737 178.858 176.117 0.007 0.000 1.136 28 I CA 1.713 62.957 61.300 -0.094 0.000 1.425 28 I CB -0.286 37.619 38.000 -0.159 0.000 1.079 28 I HN 0.425 nan 8.210 nan 0.000 0.425 29 T N 0.116 114.710 114.554 0.067 0.000 2.639 29 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 29 T C 1.814 176.570 174.700 0.093 0.000 1.053 29 T CA 1.494 63.657 62.100 0.105 0.000 1.158 29 T CB -1.109 67.821 68.868 0.102 0.000 0.863 29 T HN 0.507 nan 8.240 nan 0.000 0.413 30 G N 1.146 109.993 108.800 0.079 0.000 2.440 30 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.218 30 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.218 30 G C 1.819 176.752 174.900 0.054 0.000 1.154 30 G CA 1.033 46.175 45.100 0.071 0.000 0.767 30 G HN 0.588 nan 8.290 nan 0.000 0.552 31 A N 0.629 123.469 122.820 0.032 0.000 1.972 31 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 31 A C 2.631 180.232 177.584 0.028 0.000 1.169 31 A CA 2.056 54.086 52.037 -0.011 0.000 0.635 31 A CB -0.770 18.185 19.000 -0.076 0.000 0.810 31 A HN 0.522 nan 8.150 nan 0.000 0.446 32 G N -0.859 108.003 108.800 0.104 0.000 2.408 32 G HA2 0.031 3.990 3.960 -0.000 0.000 0.215 32 G HA3 0.031 3.990 3.960 -0.000 0.000 0.215 32 G C 1.461 176.426 174.900 0.109 0.000 1.156 32 G CA 0.972 46.196 45.100 0.208 0.000 0.793 32 G HN 0.278 nan 8.290 nan 0.000 0.535 33 V N 1.782 121.742 119.914 0.075 0.000 2.255 33 V HA -0.177 3.942 4.120 -0.000 0.000 0.247 33 V C 3.347 179.454 176.094 0.021 0.000 1.051 33 V CA 2.187 64.511 62.300 0.040 0.000 1.018 33 V CB -0.984 30.861 31.823 0.038 0.000 0.641 33 V HN 0.449 nan 8.190 nan 0.000 0.445 34 A N -0.212 122.619 122.820 0.020 0.000 1.883 34 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 34 A C 2.368 179.949 177.584 -0.004 0.000 1.186 34 A CA 2.116 54.153 52.037 -0.001 0.000 0.624 34 A CB -0.863 18.133 19.000 -0.006 0.000 0.822 34 A HN 0.342 nan 8.150 nan 0.000 0.444 35 V N -0.162 119.763 119.914 0.019 0.000 2.546 35 V HA -0.344 3.775 4.120 -0.000 0.000 0.254 35 V C 2.558 178.679 176.094 0.045 0.000 1.076 35 V CA 2.419 64.748 62.300 0.048 0.000 1.087 35 V CB -0.823 31.055 31.823 0.090 0.000 0.674 35 V HN 0.662 nan 8.190 nan 0.000 0.470 36 Q N -1.129 118.677 119.800 0.010 0.000 2.200 36 Q HA 0.109 4.449 4.340 -0.000 0.000 0.197 36 Q C 2.483 178.440 176.000 -0.071 0.000 0.953 36 Q CA 1.024 56.803 55.803 -0.040 0.000 0.851 36 Q CB -0.264 28.454 28.738 -0.032 0.000 0.938 36 Q HN 0.610 nan 8.270 nan 0.000 0.488 37 A N 1.616 124.407 122.820 -0.049 0.000 1.873 37 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 37 A C 2.303 179.842 177.584 -0.075 0.000 1.193 37 A CA 2.028 54.030 52.037 -0.057 0.000 0.629 37 A CB -1.060 17.915 19.000 -0.041 0.000 0.826 37 A HN 0.408 nan 8.150 nan 0.000 0.447 38 A N -0.204 122.573 122.820 -0.071 0.000 1.873 38 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 38 A C 2.513 180.037 177.584 -0.099 0.000 1.193 38 A CA 2.544 54.532 52.037 -0.082 0.000 0.629 38 A CB -1.233 17.725 19.000 -0.069 0.000 0.826 38 A HN 1.325 nan 8.150 nan 0.000 0.447 39 A N -1.102 121.638 122.820 -0.133 0.000 2.131 39 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 39 A C 2.074 179.525 177.584 -0.221 0.000 1.158 39 A CA 1.866 53.749 52.037 -0.256 0.000 0.665 39 A CB -0.482 18.177 19.000 -0.567 0.000 0.795 39 A HN 0.429 nan 8.150 nan 0.000 0.460 40 S N -2.513 113.095 115.700 -0.154 0.000 2.540 40 S HA 0.420 4.890 4.470 -0.000 0.000 0.218 40 S C 1.391 175.940 174.600 -0.086 0.000 0.977 40 S CA 0.771 58.899 58.200 -0.119 0.000 0.918 40 S CB 0.488 63.627 63.200 -0.101 0.000 0.806 40 S HN 1.350 nan 8.310 nan 0.000 0.496 41 G N 1.904 110.655 108.800 -0.082 0.000 2.784 41 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.204 41 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.204 41 G C 0.048 174.911 174.900 -0.062 0.000 1.300 41 G CA -0.424 44.637 45.100 -0.064 0.000 0.863 41 G HN 0.333 nan 8.290 nan 0.000 0.541 42 I N 2.266 122.801 120.570 -0.059 0.000 3.248 42 I HA -0.075 4.095 4.170 -0.000 0.000 0.344 42 I C 1.069 177.145 176.117 -0.068 0.000 1.190 42 I CA 0.849 62.114 61.300 -0.057 0.000 1.489 42 I CB -0.039 37.928 38.000 -0.055 0.000 1.285 42 I HN 0.349 nan 8.210 nan 0.000 0.516 43 K N 5.384 125.751 120.400 -0.056 0.000 2.338 43 K HA 0.207 4.526 4.320 -0.000 0.000 0.290 43 K C -0.367 176.201 176.600 -0.053 0.000 1.069 43 K CA -0.048 56.201 56.287 -0.063 0.000 0.941 43 K CB 0.403 32.903 32.500 -0.000 0.000 1.023 43 K HN 0.621 nan 8.250 nan 0.000 0.477 44 T N 1.296 115.785 114.554 -0.109 0.000 2.856 44 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 44 T C -0.090 174.603 174.700 -0.012 0.000 1.008 44 T CA -0.900 61.168 62.100 -0.053 0.000 0.997 44 T CB 1.839 70.671 68.868 -0.059 0.000 0.992 44 T HN 0.586 nan 8.240 nan 0.000 0.454 45 G N 2.507 111.360 108.800 0.089 0.000 3.003 45 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 45 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 45 G C -0.782 174.195 174.900 0.128 0.000 1.553 45 G CA -0.472 44.736 45.100 0.179 0.000 1.078 45 G HN 0.784 nan 8.290 nan 0.000 0.550 46 L N 3.301 124.598 121.223 0.124 0.000 2.375 46 L HA 0.824 5.163 4.340 -0.000 0.000 0.271 46 L C -0.102 176.848 176.870 0.133 0.000 1.107 46 L CA -1.110 53.800 54.840 0.116 0.000 0.806 46 L CB 1.266 43.394 42.059 0.114 0.000 1.146 46 L HN 0.537 nan 8.230 nan 0.000 0.447 47 I N 1.014 121.644 120.570 0.099 0.000 2.512 47 I HA 0.506 4.675 4.170 -0.000 0.000 0.287 47 I C -1.276 174.862 176.117 0.035 0.000 1.069 47 I CA -0.644 60.696 61.300 0.067 0.000 1.056 47 I CB 1.952 39.967 38.000 0.024 0.000 1.229 47 I HN 0.523 nan 8.210 nan 0.000 0.429 48 E N 6.558 126.766 120.200 0.014 0.000 2.114 48 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 48 E C 0.636 177.148 176.600 -0.146 0.000 0.896 48 E CA -0.781 55.589 56.400 -0.050 0.000 0.750 48 E CB 1.688 31.382 29.700 -0.009 0.000 1.121 48 E HN 0.869 nan 8.360 nan 0.000 0.413 49 M N 3.341 122.837 119.600 -0.173 0.000 2.089 49 M HA -0.294 4.186 4.480 -0.000 0.000 0.257 49 M C 0.206 176.382 176.300 -0.207 0.000 1.071 49 M CA 1.942 57.118 55.300 -0.206 0.000 1.096 49 M CB 0.155 32.584 32.600 -0.285 0.000 1.330 49 M HN 0.661 nan 8.290 nan 0.000 0.403 50 Q N -0.411 119.258 119.800 -0.218 0.000 3.082 50 Q HA 0.245 4.584 4.340 -0.000 0.000 0.197 50 Q C -0.497 175.365 176.000 -0.231 0.000 1.138 50 Q CA -0.849 54.840 55.803 -0.190 0.000 0.544 50 Q CB -0.113 28.535 28.738 -0.150 0.000 4.702 50 Q HN 0.239 nan 8.270 nan 0.000 0.323 51 D N -0.730 119.556 120.400 -0.190 0.000 2.411 51 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 51 D C -1.043 175.144 176.300 -0.189 0.000 1.201 51 D CA -0.443 53.409 54.000 -0.247 0.000 0.996 51 D CB 0.448 41.181 40.800 -0.111 0.000 1.101 51 D HN 0.092 nan 8.370 nan 0.000 0.504 52 F N 0.686 120.638 119.950 0.004 0.000 2.495 52 F HA 0.356 4.882 4.527 -0.001 0.000 0.365 52 F C 1.588 177.386 175.800 -0.005 0.000 1.090 52 F CA 0.193 58.200 58.000 0.011 0.000 1.235 52 F CB 0.036 39.063 39.000 0.044 0.000 1.119 52 F HN 0.518 nan 8.300 nan 0.000 0.562 53 A N 2.149 125.077 122.820 0.179 0.000 2.899 53 A HA -0.330 3.989 4.320 -0.000 0.000 0.257 53 A C 1.514 179.123 177.584 0.041 0.000 1.335 53 A CA 1.223 53.306 52.037 0.076 0.000 0.924 53 A CB -2.459 16.564 19.000 0.039 0.000 1.105 53 A HN 0.844 nan 8.150 nan 0.000 0.765 54 E N -0.391 119.834 120.200 0.042 0.000 2.445 54 E HA 0.332 4.682 4.350 -0.000 0.000 0.189 54 E C 1.297 177.942 176.600 0.075 0.000 1.069 54 E CA 0.708 57.123 56.400 0.025 0.000 0.871 54 E CB -0.344 29.354 29.700 -0.003 0.000 0.991 54 E HN 0.802 nan 8.360 nan 0.000 0.481 55 G N -0.696 108.174 108.800 0.117 0.000 3.182 55 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.167 55 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.167 55 G C 0.882 175.882 174.900 0.167 0.000 1.537 55 G CA 0.318 45.572 45.100 0.257 0.000 1.046 55 G HN 0.147 nan 8.290 nan 0.000 0.580 56 T N 0.991 115.645 114.554 0.166 0.000 2.951 56 T HA -0.026 4.323 4.350 -0.000 0.000 0.268 56 T C 2.333 177.055 174.700 0.037 0.000 1.073 56 T CA 1.320 63.465 62.100 0.076 0.000 1.134 56 T CB -0.196 68.710 68.868 0.063 0.000 0.884 56 T HN 0.215 nan 8.240 nan 0.000 0.479 57 S N 1.706 117.427 115.700 0.035 0.000 2.795 57 S HA 0.005 4.475 4.470 -0.000 0.000 0.236 57 S C 1.622 176.181 174.600 -0.068 0.000 0.973 57 S CA 0.602 58.791 58.200 -0.020 0.000 0.982 57 S CB -0.396 62.791 63.200 -0.021 0.000 0.786 57 S HN 0.686 nan 8.310 nan 0.000 0.538 58 S N -0.206 115.444 115.700 -0.084 0.000 2.817 58 S HA 0.293 4.763 4.470 -0.000 0.000 0.262 58 S C 0.510 174.936 174.600 -0.290 0.000 1.051 58 S CA -0.752 57.340 58.200 -0.180 0.000 1.185 58 S CB 0.280 63.387 63.200 -0.154 0.000 1.152 58 S HN 0.316 nan 8.310 nan 0.000 0.653 59 R N 2.140 122.553 120.500 -0.145 0.000 2.700 59 R HA 0.382 4.722 4.340 -0.000 0.000 0.399 59 R C 0.207 176.631 176.300 0.207 0.000 1.115 59 R CA 0.221 56.291 56.100 -0.049 0.000 1.058 59 R CB 0.952 31.306 30.300 0.090 0.000 1.389 59 R HN 0.512 nan 8.270 nan 0.000 0.582 60 S N -1.067 114.686 115.700 0.088 0.000 2.690 60 S HA 0.118 4.588 4.470 -0.000 0.000 0.285 60 S C 1.546 176.227 174.600 0.136 0.000 1.135 60 S CA -0.186 58.103 58.200 0.149 0.000 1.020 60 S CB 1.084 64.310 63.200 0.043 0.000 1.159 60 S HN 0.187 nan 8.310 nan 0.000 0.534 61 T N -2.398 112.243 114.554 0.145 0.000 3.051 61 T HA 0.071 4.421 4.350 -0.000 0.000 0.269 61 T C 0.293 175.046 174.700 0.088 0.000 1.127 61 T CA 0.595 62.778 62.100 0.138 0.000 1.107 61 T CB -1.049 67.901 68.868 0.136 0.000 0.898 61 T HN 0.778 nan 8.240 nan 0.000 0.517 62 K N 0.912 121.323 120.400 0.019 0.000 3.372 62 K HA -0.096 4.224 4.320 -0.000 0.000 0.272 62 K C -0.697 175.903 176.600 -0.001 0.000 1.037 62 K CA 0.191 56.472 56.287 -0.010 0.000 0.777 62 K CB -1.990 30.503 32.500 -0.012 0.000 1.347 62 K HN 0.528 nan 8.250 nan 0.000 0.460 63 L N -1.260 119.937 121.223 -0.042 0.000 2.765 63 L HA 0.549 4.889 4.340 -0.000 0.000 0.263 63 L C -0.524 176.336 176.870 -0.016 0.000 1.068 63 L CA -1.345 53.463 54.840 -0.053 0.000 0.903 63 L CB 2.399 44.355 42.059 -0.172 0.000 1.512 63 L HN -0.147 nan 8.230 nan 0.000 0.404 64 V N -0.030 119.911 119.914 0.045 0.000 2.467 64 V HA 0.197 4.316 4.120 -0.000 0.000 0.260 64 V C -0.655 175.540 176.094 0.169 0.000 0.963 64 V CA -0.509 61.835 62.300 0.073 0.000 0.856 64 V CB 0.465 32.305 31.823 0.030 0.000 1.087 64 V HN 0.637 nan 8.190 nan 0.000 0.467 65 H N 1.912 121.015 119.070 0.055 0.000 2.803 65 H HA 0.422 4.977 4.556 -0.000 0.000 0.330 65 H C 1.365 176.806 175.328 0.189 0.000 1.057 65 H CA 0.862 56.975 56.048 0.109 0.000 1.458 65 H CB 1.819 31.624 29.762 0.073 0.000 1.470 65 H HN 0.447 nan 8.280 nan 0.000 0.560 66 G N 2.648 111.308 108.800 -0.233 0.000 2.422 66 G HA2 0.040 4.000 3.960 -0.000 0.000 0.218 66 G HA3 0.040 4.000 3.960 -0.000 0.000 0.218 66 G C 1.061 175.876 174.900 -0.142 0.000 1.140 66 G CA 0.335 45.432 45.100 -0.005 0.000 0.775 66 G HN 1.274 nan 8.290 nan 0.000 0.545 67 G N -0.100 108.264 108.800 -0.728 0.000 2.142 67 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.225 67 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.225 67 G C 1.010 175.919 174.900 0.016 0.000 1.015 67 G CA 0.341 45.364 45.100 -0.129 0.000 0.716 67 G HN 0.588 nan 8.290 nan 0.000 0.508 68 I N -0.288 120.154 120.570 -0.214 0.000 2.381 68 I HA -0.250 3.920 4.170 -0.000 0.000 0.255 68 I C 2.629 178.775 176.117 0.049 0.000 1.140 68 I CA 2.298 63.437 61.300 -0.268 0.000 1.404 68 I CB -0.089 37.446 38.000 -0.775 0.000 1.075 68 I HN 0.449 nan 8.210 nan 0.000 0.433 69 R N -0.221 120.342 120.500 0.104 0.000 2.127 69 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 69 R C 2.118 178.425 176.300 0.012 0.000 1.134 69 R CA 1.896 58.028 56.100 0.054 0.000 0.975 69 R CB -0.445 29.856 30.300 0.002 0.000 0.865 69 R HN 0.467 nan 8.270 nan 0.000 0.447 70 Y N 0.332 120.685 120.300 0.089 0.000 2.403 70 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 70 Y C 1.932 177.864 175.900 0.053 0.000 1.143 70 Y CA 0.725 58.861 58.100 0.060 0.000 1.257 70 Y CB 0.012 38.498 38.460 0.043 0.000 0.984 70 Y HN 0.087 nan 8.280 nan 0.000 0.550 71 L N -0.213 121.143 121.223 0.221 0.000 2.353 71 L HA -0.204 4.135 4.340 -0.000 0.000 0.220 71 L C 2.356 179.371 176.870 0.242 0.000 1.133 71 L CA 0.801 55.747 54.840 0.177 0.000 0.798 71 L CB -0.419 41.737 42.059 0.162 0.000 0.922 71 L HN 0.091 nan 8.230 nan 0.000 0.445 72 K N 0.026 120.544 120.400 0.196 0.000 2.209 72 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 72 K C 1.370 178.057 176.600 0.146 0.000 1.048 72 K CA 1.120 57.482 56.287 0.126 0.000 0.940 72 K CB -0.040 32.427 32.500 -0.056 0.000 0.729 72 K HN 0.204 nan 8.250 nan 0.000 0.451 73 T N -0.211 114.447 114.554 0.173 0.000 3.174 73 T HA 0.140 4.490 4.350 -0.000 0.000 0.269 73 T C -0.098 174.765 174.700 0.270 0.000 1.017 73 T CA -0.487 61.723 62.100 0.183 0.000 0.899 73 T CB -0.351 68.607 68.868 0.149 0.000 1.077 73 T HN 0.240 nan 8.240 nan 0.000 0.552 74 F N 2.557 122.567 119.950 0.100 0.000 3.090 74 F HA -0.219 4.308 4.527 -0.000 0.000 0.282 74 F C -0.366 175.479 175.800 0.074 0.000 0.923 74 F CA 0.187 58.238 58.000 0.086 0.000 0.977 74 F CB -0.991 38.047 39.000 0.063 0.000 0.954 74 F HN 0.200 nan 8.300 nan 0.000 0.695 75 D N 1.691 122.102 120.400 0.018 0.000 2.608 75 D HA 0.149 4.788 4.640 -0.000 0.000 0.224 75 D C 1.560 177.757 176.300 -0.173 0.000 1.123 75 D CA 0.713 54.685 54.000 -0.046 0.000 1.030 75 D CB 0.339 41.139 40.800 0.000 0.000 1.093 75 D HN 0.378 nan 8.370 nan 0.000 0.497 76 V N -0.657 119.070 119.914 -0.312 0.000 2.719 76 V HA -0.098 4.022 4.120 -0.000 0.000 0.252 76 V C 2.006 177.984 176.094 -0.193 0.000 1.065 76 V CA 0.844 62.945 62.300 -0.331 0.000 1.086 76 V CB -0.345 31.141 31.823 -0.562 0.000 0.700 76 V HN 0.231 nan 8.190 nan 0.000 0.467 77 E N 0.525 120.632 120.200 -0.154 0.000 2.152 77 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 77 E C 2.088 178.607 176.600 -0.135 0.000 0.983 77 E CA 1.210 57.541 56.400 -0.115 0.000 0.818 77 E CB 0.084 29.736 29.700 -0.080 0.000 0.758 77 E HN 0.517 nan 8.360 nan 0.000 0.467 78 V N 0.160 119.954 119.914 -0.200 0.000 2.358 78 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 78 V C 2.258 178.238 176.094 -0.191 0.000 1.047 78 V CA 1.267 63.405 62.300 -0.270 0.000 1.035 78 V CB -0.107 31.363 31.823 -0.589 0.000 0.658 78 V HN 0.204 nan 8.190 nan 0.000 0.452 79 V N 0.275 120.105 119.914 -0.139 0.000 2.427 79 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 79 V C 2.666 178.742 176.094 -0.030 0.000 1.051 79 V CA 1.904 64.197 62.300 -0.011 0.000 1.048 79 V CB -1.040 30.815 31.823 0.053 0.000 0.666 79 V HN 0.556 nan 8.190 nan 0.000 0.456 80 A N -0.067 122.712 122.820 -0.069 0.000 1.902 80 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 80 A C 1.998 179.541 177.584 -0.067 0.000 1.181 80 A CA 1.946 53.940 52.037 -0.071 0.000 0.623 80 A CB -0.608 18.348 19.000 -0.074 0.000 0.818 80 A HN 0.522 nan 8.150 nan 0.000 0.443 81 D N -0.417 119.942 120.400 -0.068 0.000 2.092 81 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 81 D C 2.060 178.327 176.300 -0.055 0.000 0.994 81 D CA 1.940 55.903 54.000 -0.063 0.000 0.828 81 D CB -0.873 39.889 40.800 -0.065 0.000 0.963 81 D HN 0.375 nan 8.370 nan 0.000 0.450 82 T N 0.939 115.470 114.554 -0.039 0.000 2.607 82 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 82 T C 2.221 176.904 174.700 -0.029 0.000 1.049 82 T CA 2.341 64.432 62.100 -0.015 0.000 1.162 82 T CB -0.492 68.397 68.868 0.035 0.000 0.863 82 T HN 0.169 nan 8.240 nan 0.000 0.424 83 V N 0.369 120.263 119.914 -0.034 0.000 2.626 83 V HA 0.068 4.187 4.120 -0.000 0.000 0.252 83 V C 2.484 178.525 176.094 -0.089 0.000 1.067 83 V CA 1.807 64.066 62.300 -0.070 0.000 1.081 83 V CB -1.543 30.192 31.823 -0.146 0.000 0.686 83 V HN 0.469 nan 8.190 nan 0.000 0.468 84 G N 0.318 109.070 108.800 -0.081 0.000 2.394 84 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.214 84 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.214 84 G C 1.473 176.318 174.900 -0.092 0.000 1.176 84 G CA 0.897 45.948 45.100 -0.082 0.000 0.786 84 G HN 0.580 nan 8.290 nan 0.000 0.533 85 E N 0.522 120.668 120.200 -0.090 0.000 2.150 85 E HA -0.055 4.294 4.350 -0.000 0.000 0.193 85 E C 2.358 178.883 176.600 -0.125 0.000 0.985 85 E CA 0.786 57.123 56.400 -0.104 0.000 0.814 85 E CB -0.264 29.379 29.700 -0.094 0.000 0.752 85 E HN 0.425 nan 8.360 nan 0.000 0.466 86 R N -0.390 120.033 120.500 -0.129 0.000 2.193 86 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 86 R C 1.922 178.070 176.300 -0.254 0.000 1.110 86 R CA 1.142 57.128 56.100 -0.191 0.000 0.988 86 R CB -0.215 29.974 30.300 -0.184 0.000 0.871 86 R HN 0.248 nan 8.270 nan 0.000 0.458 87 A N 0.130 122.839 122.820 -0.184 0.000 1.872 87 A HA -0.048 4.271 4.320 -0.000 0.000 0.214 87 A C 2.163 179.658 177.584 -0.148 0.000 1.187 87 A CA 1.220 53.158 52.037 -0.165 0.000 0.614 87 A CB -0.500 18.435 19.000 -0.109 0.000 0.826 87 A HN 0.175 nan 8.150 nan 0.000 0.442 88 V N -0.006 119.830 119.914 -0.130 0.000 2.219 88 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 88 V C 2.573 178.594 176.094 -0.121 0.000 1.053 88 V CA 2.265 64.495 62.300 -0.116 0.000 1.009 88 V CB -1.186 30.565 31.823 -0.121 0.000 0.636 88 V HN 0.364 nan 8.190 nan 0.000 0.445 89 V N -0.158 119.680 119.914 -0.127 0.000 2.233 89 V HA -0.390 3.729 4.120 -0.000 0.000 0.252 89 V C 2.568 178.586 176.094 -0.127 0.000 1.063 89 V CA 2.550 64.797 62.300 -0.089 0.000 1.032 89 V CB -0.908 30.878 31.823 -0.062 0.000 0.645 89 V HN 0.589 nan 8.190 nan 0.000 0.446 90 Q N 0.361 120.041 119.800 -0.201 0.000 2.197 90 Q HA -0.198 4.141 4.340 -0.000 0.000 0.207 90 Q C 2.224 178.136 176.000 -0.146 0.000 0.984 90 Q CA 2.281 57.957 55.803 -0.212 0.000 0.869 90 Q CB -0.794 27.758 28.738 -0.311 0.000 0.906 90 Q HN 0.705 nan 8.270 nan 0.000 0.426 91 G N 0.917 109.637 108.800 -0.132 0.000 2.403 91 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 91 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 91 G C 1.420 176.241 174.900 -0.132 0.000 1.154 91 G CA 0.735 45.765 45.100 -0.118 0.000 0.784 91 G HN 0.536 nan 8.290 nan 0.000 0.538 92 I N -2.516 117.989 120.570 -0.109 0.000 3.812 92 I HA 0.642 4.811 4.170 -0.000 0.000 0.320 92 I C 0.892 176.953 176.117 -0.093 0.000 1.276 92 I CA 0.224 61.464 61.300 -0.100 0.000 1.164 92 I CB 0.561 38.531 38.000 -0.052 0.000 1.009 92 I HN 0.076 nan 8.210 nan 0.000 0.431 93 A N 2.051 124.808 122.820 -0.105 0.000 3.455 93 A HA 0.416 4.735 4.320 -0.000 0.000 0.225 93 A C -1.947 175.593 177.584 -0.074 0.000 1.052 93 A CA -0.457 51.543 52.037 -0.061 0.000 1.005 93 A CB -0.238 18.694 19.000 -0.114 0.000 1.318 93 A HN 0.132 nan 8.150 nan 0.000 0.639 94 P HA -0.188 nan 4.420 nan 0.000 0.231 94 P C 0.609 178.009 177.300 0.166 0.000 1.154 94 P CA 1.374 64.403 63.100 -0.119 0.000 0.762 94 P CB -0.318 31.086 31.700 -0.493 0.000 0.790 95 H N -2.531 116.554 119.070 0.025 0.000 2.652 95 H HA 0.289 4.845 4.556 -0.000 0.000 0.274 95 H C 1.434 176.717 175.328 -0.076 0.000 1.021 95 H CA -0.287 55.822 56.048 0.103 0.000 1.187 95 H CB -0.346 29.529 29.762 0.189 0.000 1.505 95 H HN 0.133 nan 8.280 nan 0.000 0.530 96 I N 1.462 121.779 120.570 -0.422 0.000 3.904 96 I HA 0.148 4.318 4.170 -0.000 0.000 0.235 96 I C -1.471 174.507 176.117 -0.232 0.000 1.062 96 I CA -0.936 60.104 61.300 -0.434 0.000 1.574 96 I CB -1.095 36.596 38.000 -0.515 0.000 1.503 96 I HN -0.015 nan 8.210 nan 0.000 0.463 97 P HA 0.120 nan 4.420 nan 0.000 0.276 97 P C -1.107 176.243 177.300 0.084 0.000 1.253 97 P CA 0.361 63.422 63.100 -0.065 0.000 0.766 97 P CB 0.852 32.461 31.700 -0.151 0.000 0.845 98 K N 4.176 124.670 120.400 0.157 0.000 2.259 98 K HA 0.480 4.800 4.320 -0.000 0.000 0.249 98 K C -2.741 173.910 176.600 0.085 0.000 0.942 98 K CA -2.640 53.747 56.287 0.167 0.000 0.816 98 K CB 1.109 33.625 32.500 0.027 0.000 1.155 98 K HN 0.180 nan 8.250 nan 0.000 0.428 99 P HA 0.034 nan 4.420 nan 0.000 0.265 99 P C -0.699 176.286 177.300 -0.525 0.000 1.222 99 P CA 0.473 63.098 63.100 -0.792 0.000 0.767 99 P CB 0.332 31.536 31.700 -0.826 0.000 0.801 100 D N 4.705 124.774 120.400 -0.551 0.000 2.468 100 D HA 0.223 4.863 4.640 -0.000 0.000 0.272 100 D C -2.550 173.559 176.300 -0.318 0.000 1.221 100 D CA -2.199 51.616 54.000 -0.308 0.000 0.860 100 D CB 0.670 41.359 40.800 -0.185 0.000 1.190 100 D HN 0.059 nan 8.370 nan 0.000 0.509 101 P HA -0.036 nan 4.420 nan 0.000 0.263 101 P C -0.080 177.062 177.300 -0.264 0.000 1.168 101 P CA 0.452 63.373 63.100 -0.298 0.000 0.759 101 P CB 0.605 32.206 31.700 -0.166 0.000 0.782 102 M N 3.428 122.787 119.600 -0.402 0.000 2.573 102 M HA 0.509 4.989 4.480 -0.000 0.000 0.309 102 M C -1.048 175.090 176.300 -0.271 0.000 1.202 102 M CA -0.969 54.139 55.300 -0.321 0.000 0.975 102 M CB 1.033 33.408 32.600 -0.374 0.000 1.600 102 M HN 0.135 nan 8.290 nan 0.000 0.479 103 L N 3.336 124.511 121.223 -0.081 0.000 2.349 103 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 103 L C -1.793 175.136 176.870 0.099 0.000 0.996 103 L CA -0.536 54.302 54.840 -0.004 0.000 0.825 103 L CB 1.714 43.794 42.059 0.035 0.000 1.243 103 L HN 0.676 nan 8.230 nan 0.000 0.412 104 L N 8.372 129.667 121.223 0.121 0.000 2.356 104 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 104 L C -2.354 174.572 176.870 0.095 0.000 1.029 104 L CA -1.652 53.293 54.840 0.175 0.000 0.897 104 L CB 0.978 43.204 42.059 0.279 0.000 1.256 104 L HN 0.384 nan 8.230 nan 0.000 0.444 105 P HA 0.171 nan 4.420 nan 0.000 0.271 105 P C -0.879 176.331 177.300 -0.149 0.000 1.218 105 P CA -0.123 62.920 63.100 -0.095 0.000 0.780 105 P CB 1.227 32.838 31.700 -0.149 0.000 0.901 106 I N 2.936 123.350 120.570 -0.260 0.000 2.441 106 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 106 I C -0.158 175.742 176.117 -0.362 0.000 0.994 106 I CA -0.763 60.434 61.300 -0.172 0.000 1.144 106 I CB 0.734 38.708 38.000 -0.044 0.000 1.314 106 I HN 0.344 nan 8.210 nan 0.000 0.445 107 Y N 2.787 123.098 120.300 0.018 0.000 2.406 107 Y HA 0.229 4.779 4.550 -0.000 0.000 0.340 107 Y C 0.964 176.868 175.900 0.006 0.000 0.975 107 Y CA -0.854 57.247 58.100 0.003 0.000 1.056 107 Y CB 1.851 40.303 38.460 -0.014 0.000 1.210 107 Y HN 0.648 nan 8.280 nan 0.000 0.448 108 E N -0.586 119.713 120.200 0.166 0.000 2.472 108 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 108 E C -0.058 176.590 176.600 0.080 0.000 1.033 108 E CA 0.536 56.995 56.400 0.098 0.000 0.886 108 E CB 0.277 30.017 29.700 0.066 0.000 0.944 108 E HN 0.626 nan 8.360 nan 0.000 0.492 109 D N 1.266 121.723 120.400 0.096 0.000 2.162 109 D HA -0.024 4.615 4.640 -0.000 0.000 0.203 109 D C 0.469 176.776 176.300 0.011 0.000 0.967 109 D CA 0.890 54.912 54.000 0.038 0.000 0.840 109 D CB 0.249 41.058 40.800 0.015 0.000 0.972 109 D HN 0.361 nan 8.370 nan 0.000 0.482 114 T N -1.035 113.418 114.554 -0.168 0.000 3.168 114 T HA 0.553 4.903 4.350 -0.000 0.000 0.261 114 T C -0.801 173.574 174.700 -0.543 0.000 0.931 114 T CA -0.080 61.773 62.100 -0.411 0.000 0.949 114 T CB 0.038 68.577 68.868 -0.548 0.000 1.229 114 T HN 0.391 nan 8.240 nan 0.000 0.504 115 F N 2.272 122.226 119.950 0.007 0.000 2.643 115 F HA 0.546 5.073 4.527 -0.000 0.000 0.314 115 F C -0.230 175.584 175.800 0.024 0.000 1.096 115 F CA -1.419 56.588 58.000 0.011 0.000 0.953 115 F CB 1.747 40.741 39.000 -0.010 0.000 1.345 115 F HN 0.135 nan 8.300 nan 0.000 0.468 116 N N 0.436 119.299 118.700 0.271 0.000 2.653 116 N HA 0.282 5.022 4.740 -0.000 0.000 0.294 116 N C 0.195 175.782 175.510 0.130 0.000 1.305 116 N CA -0.748 52.403 53.050 0.168 0.000 0.827 116 N CB 1.251 39.835 38.487 0.160 0.000 1.415 116 N HN 0.419 nan 8.380 nan 0.000 0.546 117 M N -0.191 119.472 119.600 0.105 0.000 2.202 117 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 117 M C 1.541 177.891 176.300 0.084 0.000 1.063 117 M CA 1.302 56.647 55.300 0.076 0.000 1.097 117 M CB -1.311 31.334 32.600 0.074 0.000 1.382 117 M HN 0.635 nan 8.290 nan 0.000 0.413 118 F N 0.727 120.687 119.950 0.016 0.000 2.179 118 F HA -0.124 4.402 4.527 -0.000 0.000 0.292 118 F C 2.630 178.427 175.800 -0.005 0.000 1.089 118 F CA 1.642 59.648 58.000 0.009 0.000 1.295 118 F CB -0.392 38.619 39.000 0.020 0.000 1.041 118 F HN 0.253 nan 8.300 nan 0.000 0.487 119 S N 0.331 116.015 115.700 -0.026 0.000 2.406 119 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 119 S C 2.100 176.500 174.600 -0.334 0.000 1.020 119 S CA 1.188 59.318 58.200 -0.117 0.000 0.965 119 S CB -1.526 61.776 63.200 0.170 0.000 0.798 119 S HN 0.335 nan 8.310 nan 0.000 0.488 120 V N 0.432 120.139 119.914 -0.346 0.000 2.407 120 V HA -0.089 4.030 4.120 -0.000 0.000 0.248 120 V C 2.575 178.412 176.094 -0.427 0.000 1.055 120 V CA 2.075 64.032 62.300 -0.571 0.000 1.049 120 V CB -1.272 30.369 31.823 -0.302 0.000 0.662 120 V HN 0.432 nan 8.190 nan 0.000 0.455 121 K N 2.008 122.221 120.400 -0.313 0.000 2.026 121 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 121 K C 2.090 178.532 176.600 -0.265 0.000 1.048 121 K CA 2.446 58.582 56.287 -0.252 0.000 0.929 121 K CB -1.100 31.259 32.500 -0.236 0.000 0.713 121 K HN 0.635 nan 8.250 nan 0.000 0.439 122 V N -1.439 118.268 119.914 -0.344 0.000 2.548 122 V HA 0.026 4.145 4.120 -0.000 0.000 0.249 122 V C 2.137 178.118 176.094 -0.187 0.000 1.055 122 V CA 1.638 63.791 62.300 -0.245 0.000 1.065 122 V CB -1.061 30.612 31.823 -0.250 0.000 0.681 122 V HN 0.272 nan 8.190 nan 0.000 0.462 123 A N 0.516 123.162 122.820 -0.290 0.000 1.930 123 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 123 A C 2.254 179.697 177.584 -0.235 0.000 1.175 123 A CA 2.179 54.036 52.037 -0.300 0.000 0.627 123 A CB -0.550 18.046 19.000 -0.674 0.000 0.815 123 A HN 0.567 nan 8.150 nan 0.000 0.443 124 M N -0.556 118.891 119.600 -0.255 0.000 2.394 124 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 124 M C 0.899 177.210 176.300 0.019 0.000 1.073 124 M CA 0.980 56.207 55.300 -0.122 0.000 1.111 124 M CB -0.356 32.173 32.600 -0.118 0.000 1.401 124 M HN 0.271 nan 8.290 nan 0.000 0.448 125 D N 0.626 121.012 120.400 -0.025 0.000 2.213 125 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 125 D C 1.970 178.281 176.300 0.018 0.000 0.961 125 D CA 0.799 54.802 54.000 0.004 0.000 0.853 125 D CB -0.011 40.778 40.800 -0.019 0.000 0.967 125 D HN 0.303 nan 8.370 nan 0.000 0.496 126 L N -0.125 121.108 121.223 0.016 0.000 2.109 126 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 126 L C 2.282 179.180 176.870 0.046 0.000 1.086 126 L CA 0.993 55.849 54.840 0.026 0.000 0.760 126 L CB -0.141 41.936 42.059 0.030 0.000 0.910 126 L HN 0.010 nan 8.230 nan 0.000 0.437 127 Y N 1.252 121.507 120.300 -0.076 0.000 2.114 127 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 127 Y C 2.297 178.183 175.900 -0.023 0.000 1.143 127 Y CA 2.087 60.145 58.100 -0.070 0.000 1.135 127 Y CB -0.326 38.059 38.460 -0.125 0.000 0.980 127 Y HN 0.279 nan 8.280 nan 0.000 0.499 128 D N 0.031 120.415 120.400 -0.026 0.000 2.178 128 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 128 D C 2.075 178.329 176.300 -0.076 0.000 0.974 128 D CA 1.369 55.321 54.000 -0.081 0.000 0.841 128 D CB -0.279 40.540 40.800 0.032 0.000 0.953 128 D HN 0.439 nan 8.370 nan 0.000 0.478 129 K N 0.751 121.125 120.400 -0.043 0.000 2.025 129 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 129 K C 2.175 178.739 176.600 -0.060 0.000 1.049 129 K CA 0.736 57.002 56.287 -0.034 0.000 0.933 129 K CB -0.112 32.381 32.500 -0.012 0.000 0.714 129 K HN 0.074 nan 8.250 nan 0.000 0.438 130 L N 0.415 121.587 121.223 -0.084 0.000 2.141 130 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 130 L C 2.474 179.265 176.870 -0.132 0.000 1.094 130 L CA 0.974 55.757 54.840 -0.096 0.000 0.763 130 L CB -0.351 41.653 42.059 -0.093 0.000 0.908 130 L HN 0.296 nan 8.230 nan 0.000 0.437 131 A N -1.109 121.586 122.820 -0.208 0.000 2.167 131 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 131 A C 1.154 178.671 177.584 -0.112 0.000 1.151 131 A CA 0.396 52.305 52.037 -0.214 0.000 0.735 131 A CB -0.269 18.503 19.000 -0.380 0.000 0.802 131 A HN 0.579 nan 8.150 nan 0.000 0.467 132 N N -1.384 117.266 118.700 -0.083 0.000 2.754 132 N HA -0.147 4.592 4.740 -0.000 0.000 0.248 132 N C 0.460 175.960 175.510 -0.016 0.000 1.093 132 N CA 0.904 53.930 53.050 -0.040 0.000 0.699 132 N CB -1.188 37.279 38.487 -0.034 0.000 1.016 132 N HN 0.227 nan 8.380 nan 0.000 0.552 133 V N -0.599 119.304 119.914 -0.018 0.000 3.431 133 V HA 0.055 4.174 4.120 -0.000 0.000 0.253 133 V C 1.436 177.554 176.094 0.039 0.000 1.184 133 V CA 1.127 63.444 62.300 0.028 0.000 1.104 133 V CB 0.451 32.292 31.823 0.031 0.000 0.799 133 V HN 0.515 nan 8.190 nan 0.000 0.462 134 T N 1.318 115.884 114.554 0.020 0.000 2.561 134 T HA 0.257 4.606 4.350 -0.000 0.000 0.245 134 T C 1.170 175.888 174.700 0.029 0.000 1.071 134 T CA 1.578 63.695 62.100 0.028 0.000 1.368 134 T CB -0.724 68.153 68.868 0.014 0.000 1.061 134 T HN 0.838 nan 8.240 nan 0.000 0.511 135 G N 3.386 112.209 108.800 0.039 0.000 2.905 135 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.196 135 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.196 135 G C 0.535 175.450 174.900 0.024 0.000 1.044 135 G CA 0.354 45.471 45.100 0.028 0.000 0.778 135 G HN 1.195 nan 8.290 nan 0.000 0.474 136 T N 0.224 114.798 114.554 0.033 0.000 2.589 136 T HA 0.324 4.674 4.350 -0.000 0.000 0.342 136 T C 1.679 176.372 174.700 -0.013 0.000 1.044 136 T CA 1.255 63.365 62.100 0.017 0.000 1.020 136 T CB 0.562 69.462 68.868 0.053 0.000 1.070 136 T HN 0.870 nan 8.240 nan 0.000 0.524 137 K N -0.749 119.588 120.400 -0.105 0.000 2.365 137 K HA -0.024 4.296 4.320 -0.000 0.000 0.199 137 K C 1.236 177.718 176.600 -0.197 0.000 1.045 137 K CA 1.119 57.288 56.287 -0.197 0.000 0.962 137 K CB -0.421 31.876 32.500 -0.340 0.000 0.759 137 K HN 0.737 nan 8.250 nan 0.000 0.469 138 Y N 3.145 123.472 120.300 0.045 0.000 2.532 138 Y HA 0.069 4.618 4.550 -0.000 0.000 0.283 138 Y C -0.134 175.812 175.900 0.076 0.000 1.181 138 Y CA -1.047 57.082 58.100 0.049 0.000 1.256 138 Y CB 0.079 38.545 38.460 0.010 0.000 1.112 138 Y HN 0.209 nan 8.280 nan 0.000 0.521 139 E N 1.149 121.470 120.200 0.201 0.000 2.414 139 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 139 E C -0.256 176.472 176.600 0.213 0.000 1.000 139 E CA -0.563 55.941 56.400 0.173 0.000 0.914 139 E CB 0.351 30.122 29.700 0.119 0.000 0.948 139 E HN 0.420 nan 8.360 nan 0.000 0.444 140 N N 1.951 120.755 118.700 0.172 0.000 2.307 140 N HA 0.062 4.802 4.740 -0.000 0.000 0.230 140 N C -0.904 174.710 175.510 0.172 0.000 1.297 140 N CA 0.155 53.276 53.050 0.118 0.000 0.884 140 N CB 0.224 38.775 38.487 0.107 0.000 1.115 140 N HN 0.642 nan 8.380 nan 0.000 0.436 141 Y N -4.132 116.209 120.300 0.068 0.000 2.677 141 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 141 Y C -0.928 174.993 175.900 0.035 0.000 1.196 141 Y CA -1.168 56.956 58.100 0.040 0.000 1.059 141 Y CB 0.399 38.881 38.460 0.036 0.000 1.315 141 Y HN 0.822 nan 8.280 nan 0.000 0.455 142 T N 0.156 114.856 114.554 0.244 0.000 2.949 142 T HA 0.817 5.167 4.350 -0.000 0.000 0.287 142 T C -1.479 173.349 174.700 0.214 0.000 1.034 142 T CA -0.720 61.463 62.100 0.138 0.000 1.018 142 T CB 1.901 70.810 68.868 0.069 0.000 1.135 142 T HN 0.686 nan 8.240 nan 0.000 0.532 143 L N 0.519 121.817 121.223 0.124 0.000 2.422 143 L HA 0.600 4.939 4.340 -0.000 0.000 0.264 143 L C 0.344 177.248 176.870 0.057 0.000 0.984 143 L CA -0.393 54.516 54.840 0.113 0.000 0.819 143 L CB 2.392 44.524 42.059 0.122 0.000 1.330 143 L HN 0.994 nan 8.230 nan 0.000 0.410 144 T N 3.224 117.807 114.554 0.048 0.000 2.910 144 T HA 0.263 4.613 4.350 -0.000 0.000 0.293 144 T C -1.785 172.925 174.700 0.016 0.000 1.015 144 T CA -1.350 60.767 62.100 0.028 0.000 1.094 144 T CB 1.231 70.116 68.868 0.027 0.000 0.968 144 T HN 0.409 nan 8.240 nan 0.000 0.521 145 P HA -0.114 nan 4.420 nan 0.000 0.218 145 P C 0.930 178.233 177.300 0.005 0.000 1.146 145 P CA 1.247 64.341 63.100 -0.010 0.000 0.820 145 P CB 0.219 31.912 31.700 -0.013 0.000 0.778 146 E N -0.090 120.118 120.200 0.013 0.000 2.016 146 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 146 E C 1.909 178.524 176.600 0.024 0.000 0.985 146 E CA 0.996 57.407 56.400 0.018 0.000 0.802 146 E CB -0.466 29.244 29.700 0.017 0.000 0.762 146 E HN 0.516 nan 8.360 nan 0.000 0.448 147 E N 0.919 121.135 120.200 0.028 0.000 2.515 147 E HA -0.083 4.266 4.350 -0.000 0.000 0.201 147 E C 1.749 178.376 176.600 0.045 0.000 1.071 147 E CA 0.488 56.910 56.400 0.036 0.000 0.880 147 E CB 0.159 29.883 29.700 0.039 0.000 0.828 147 E HN 0.055 nan 8.360 nan 0.000 0.540 148 V N 0.984 120.920 119.914 0.036 0.000 2.500 148 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 148 V C 2.094 178.213 176.094 0.042 0.000 1.039 148 V CA 0.624 62.946 62.300 0.037 0.000 1.053 148 V CB -0.074 31.754 31.823 0.009 0.000 0.695 148 V HN 0.337 nan 8.190 nan 0.000 0.463 149 L N 0.508 121.753 121.223 0.038 0.000 2.265 149 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 149 L C 2.399 179.302 176.870 0.055 0.000 1.117 149 L CA 1.880 56.751 54.840 0.052 0.000 0.782 149 L CB -1.179 40.909 42.059 0.048 0.000 0.914 149 L HN 0.578 nan 8.230 nan 0.000 0.441 150 E N 0.532 120.759 120.200 0.045 0.000 2.007 150 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 150 E C 2.221 178.844 176.600 0.038 0.000 0.999 150 E CA 1.299 57.722 56.400 0.039 0.000 0.811 150 E CB 0.018 29.738 29.700 0.033 0.000 0.762 150 E HN 0.380 nan 8.360 nan 0.000 0.450 151 R N 0.148 120.674 120.500 0.044 0.000 2.120 151 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 151 R C 0.452 176.777 176.300 0.042 0.000 1.123 151 R CA 1.045 57.170 56.100 0.043 0.000 0.975 151 R CB -0.024 30.310 30.300 0.057 0.000 0.866 151 R HN 0.237 nan 8.270 nan 0.000 0.446 152 E N 0.038 120.275 120.200 0.062 0.000 2.675 152 E HA 0.114 4.464 4.350 -0.000 0.000 0.236 152 E C -1.997 174.672 176.600 0.116 0.000 1.059 152 E CA -1.533 54.919 56.400 0.087 0.000 0.775 152 E CB 1.739 31.529 29.700 0.149 0.000 1.356 152 E HN 0.021 nan 8.360 nan 0.000 0.403 153 P HA -0.185 nan 4.420 nan 0.000 0.216 153 P C 0.902 178.438 177.300 0.393 0.000 1.150 153 P CA 1.325 64.522 63.100 0.161 0.000 0.843 153 P CB 0.107 31.846 31.700 0.065 0.000 0.787 154 F N -0.997 119.024 119.950 0.120 0.000 2.765 154 F HA 0.126 4.652 4.527 -0.000 0.000 0.302 154 F C 1.537 177.476 175.800 0.231 0.000 1.111 154 F CA -0.916 57.182 58.000 0.164 0.000 1.359 154 F CB 0.293 39.383 39.000 0.150 0.000 1.097 154 F HN -0.125 nan 8.300 nan 0.000 0.577 155 L N 2.946 124.378 121.223 0.349 0.000 2.477 155 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 155 L C 0.676 177.551 176.870 0.009 0.000 1.157 155 L CA 0.458 55.331 54.840 0.055 0.000 0.889 155 L CB 0.328 42.415 42.059 0.046 0.000 1.158 155 L HN 0.150 nan 8.230 nan 0.000 0.473 156 K N 4.891 125.236 120.400 -0.091 0.000 2.548 156 K HA -0.160 4.160 4.320 -0.000 0.000 0.277 156 K C 0.630 177.276 176.600 0.076 0.000 1.001 156 K CA 0.833 57.093 56.287 -0.045 0.000 1.102 156 K CB 0.623 33.037 32.500 -0.144 0.000 0.848 156 K HN 0.675 nan 8.250 nan 0.000 0.487 157 K N 2.341 122.765 120.400 0.041 0.000 2.190 157 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 157 K C -0.259 176.387 176.600 0.076 0.000 1.045 157 K CA 0.159 56.481 56.287 0.057 0.000 0.976 157 K CB 0.212 32.726 32.500 0.024 0.000 0.849 157 K HN 0.569 nan 8.250 nan 0.000 0.468 158 E N 1.381 121.601 120.200 0.035 0.000 2.786 158 E HA -0.106 4.244 4.350 -0.000 0.000 0.229 158 E C 0.682 177.339 176.600 0.096 0.000 1.181 158 E CA 1.071 57.487 56.400 0.027 0.000 0.945 158 E CB -0.643 29.038 29.700 -0.031 0.000 1.004 158 E HN 0.645 nan 8.360 nan 0.000 0.515 159 G N 2.532 111.400 108.800 0.113 0.000 2.154 159 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.186 159 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.186 159 G C 0.111 175.122 174.900 0.185 0.000 1.000 159 G CA -0.456 44.739 45.100 0.158 0.000 0.664 159 G HN 0.454 nan 8.290 nan 0.000 0.513 160 L N 0.884 122.165 121.223 0.097 0.000 2.360 160 L HA 0.336 4.675 4.340 -0.000 0.000 0.276 160 L C 1.015 177.834 176.870 -0.085 0.000 1.121 160 L CA 0.037 54.815 54.840 -0.103 0.000 0.845 160 L CB 0.889 42.902 42.059 -0.078 0.000 1.143 160 L HN 0.009 nan 8.230 nan 0.000 0.452 161 K N 3.264 123.585 120.400 -0.131 0.000 2.353 161 K HA 0.304 4.623 4.320 -0.000 0.000 0.195 161 K C 0.620 177.187 176.600 -0.055 0.000 1.031 161 K CA 0.513 56.764 56.287 -0.060 0.000 1.079 161 K CB 1.192 33.675 32.500 -0.028 0.000 0.857 161 K HN 0.901 nan 8.250 nan 0.000 0.535 162 G N 0.476 109.219 108.800 -0.095 0.000 2.265 162 G HA2 0.292 4.252 3.960 -0.000 0.000 0.246 162 G HA3 0.292 4.252 3.960 -0.000 0.000 0.246 162 G C -1.557 173.299 174.900 -0.074 0.000 1.299 162 G CA -0.384 44.683 45.100 -0.055 0.000 1.117 162 G HN 0.382 nan 8.290 nan 0.000 0.485 163 A N -1.969 120.835 122.820 -0.026 0.000 2.544 163 A HA 0.991 5.310 4.320 -0.000 0.000 0.291 163 A C -0.145 177.438 177.584 -0.001 0.000 1.055 163 A CA 0.583 52.609 52.037 -0.018 0.000 0.651 163 A CB 0.838 19.826 19.000 -0.019 0.000 1.296 163 A HN 2.525 nan 8.150 nan 0.000 0.431 164 G N -0.927 107.873 108.800 0.000 0.000 2.481 164 G HA2 0.656 4.615 3.960 -0.000 0.000 0.315 164 G HA3 0.656 4.615 3.960 -0.000 0.000 0.315 164 G C -1.461 173.405 174.900 -0.058 0.000 1.231 164 G CA -0.600 44.484 45.100 -0.028 0.000 0.968 164 G HN 1.323 nan 8.290 nan 0.000 0.482 165 V N 1.824 121.601 119.914 -0.228 0.000 2.525 165 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 165 V C -0.998 174.948 176.094 -0.246 0.000 1.034 165 V CA -0.685 61.388 62.300 -0.378 0.000 0.863 165 V CB 0.589 31.874 31.823 -0.896 0.000 0.999 165 V HN 0.843 nan 8.190 nan 0.000 0.423 166 Y N 3.416 123.608 120.300 -0.180 0.000 2.609 166 Y HA 0.854 5.403 4.550 -0.000 0.000 0.342 166 Y C -0.884 175.001 175.900 -0.024 0.000 1.058 166 Y CA -2.059 56.001 58.100 -0.065 0.000 1.055 166 Y CB 1.273 39.710 38.460 -0.038 0.000 1.292 166 Y HN 0.487 nan 8.280 nan 0.000 0.476 167 L N 2.441 123.722 121.223 0.096 0.000 2.453 167 L HA 0.448 4.787 4.340 -0.000 0.000 0.272 167 L C -0.937 175.899 176.870 -0.057 0.000 1.182 167 L CA 0.865 55.647 54.840 -0.097 0.000 0.858 167 L CB -0.055 41.972 42.059 -0.054 0.000 1.120 167 L HN 0.885 nan 8.230 nan 0.000 0.474 168 D N 2.166 122.366 120.400 -0.334 0.000 2.639 168 D HA 0.550 5.190 4.640 -0.000 0.000 0.271 168 D C -1.714 174.339 176.300 -0.412 0.000 1.254 168 D CA -0.144 53.776 54.000 -0.134 0.000 0.810 168 D CB 1.069 41.810 40.800 -0.099 0.000 1.351 168 D HN 0.239 nan 8.370 nan 0.000 0.427 169 F N 0.191 120.100 119.950 -0.068 0.000 2.563 169 F HA 0.514 5.040 4.527 -0.001 0.000 0.316 169 F C 0.224 175.968 175.800 -0.093 0.000 1.076 169 F CA -1.015 56.927 58.000 -0.095 0.000 0.921 169 F CB 1.608 40.555 39.000 -0.088 0.000 1.209 169 F HN 0.121 nan 8.300 nan 0.000 0.462 170 R N 0.981 121.526 120.500 0.075 0.000 2.404 170 R HA 0.666 5.005 4.340 -0.000 0.000 0.291 170 R C -1.229 175.071 176.300 -0.000 0.000 1.025 170 R CA -0.682 55.420 56.100 0.004 0.000 0.991 170 R CB 1.041 31.318 30.300 -0.038 0.000 1.053 170 R HN 0.682 nan 8.270 nan 0.000 0.479 171 N N 1.446 120.120 118.700 -0.044 0.000 2.572 171 N HA 0.027 4.767 4.740 -0.000 0.000 0.287 171 N C -1.791 173.640 175.510 -0.132 0.000 1.136 171 N CA -0.573 52.419 53.050 -0.097 0.000 0.900 171 N CB 1.439 39.875 38.487 -0.084 0.000 1.484 171 N HN 0.706 nan 8.380 nan 0.000 0.526 172 N N 2.645 121.229 118.700 -0.193 0.000 2.405 172 N HA 0.018 4.758 4.740 -0.000 0.000 0.260 172 N C 0.140 175.522 175.510 -0.214 0.000 1.152 172 N CA -0.002 52.925 53.050 -0.205 0.000 0.948 172 N CB 0.839 39.159 38.487 -0.278 0.000 1.111 172 N HN 0.686 nan 8.380 nan 0.000 0.485 173 D N 4.051 124.340 120.400 -0.184 0.000 2.084 173 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 173 D C 1.701 177.892 176.300 -0.182 0.000 0.990 173 D CA 1.490 55.381 54.000 -0.181 0.000 0.826 173 D CB -0.691 40.017 40.800 -0.153 0.000 0.971 173 D HN 0.463 nan 8.370 nan 0.000 0.453 174 A N 0.939 123.660 122.820 -0.165 0.000 1.884 174 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 174 A C 2.257 179.765 177.584 -0.127 0.000 1.197 174 A CA 2.094 54.057 52.037 -0.124 0.000 0.637 174 A CB -0.536 18.398 19.000 -0.110 0.000 0.827 174 A HN 0.054 nan 8.150 nan 0.000 0.450 175 R N -0.588 119.809 120.500 -0.172 0.000 2.127 175 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 175 R C 2.101 178.268 176.300 -0.221 0.000 1.134 175 R CA 1.080 57.059 56.100 -0.202 0.000 0.975 175 R CB -1.209 28.874 30.300 -0.362 0.000 0.865 175 R HN 0.652 nan 8.270 nan 0.000 0.447 176 L N 0.716 121.786 121.223 -0.255 0.000 2.093 176 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 176 L C 2.081 178.785 176.870 -0.277 0.000 1.085 176 L CA 1.101 55.768 54.840 -0.287 0.000 0.755 176 L CB -0.072 41.793 42.059 -0.322 0.000 0.904 176 L HN -0.056 nan 8.230 nan 0.000 0.435 177 V N -0.187 119.590 119.914 -0.229 0.000 2.270 177 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 177 V C 2.333 178.330 176.094 -0.161 0.000 1.043 177 V CA 1.789 63.971 62.300 -0.196 0.000 1.014 177 V CB -0.329 31.424 31.823 -0.116 0.000 0.645 177 V HN 0.358 nan 8.190 nan 0.000 0.447 178 I N 0.719 121.224 120.570 -0.108 0.000 2.127 178 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 178 I C 1.964 178.019 176.117 -0.105 0.000 1.075 178 I CA 1.908 63.156 61.300 -0.086 0.000 1.334 178 I CB -0.483 37.528 38.000 0.018 0.000 1.040 178 I HN 0.306 nan 8.210 nan 0.000 0.405 179 D N 0.215 120.573 120.400 -0.071 0.000 2.392 179 D HA -0.115 4.524 4.640 -0.000 0.000 0.228 179 D C 1.675 177.926 176.300 -0.082 0.000 1.003 179 D CA 0.490 54.469 54.000 -0.034 0.000 0.917 179 D CB -0.315 40.529 40.800 0.074 0.000 0.890 179 D HN 0.498 nan 8.370 nan 0.000 0.532 180 N N -0.040 118.584 118.700 -0.127 0.000 2.368 180 N HA 0.077 4.817 4.740 -0.000 0.000 0.178 180 N C 1.989 177.409 175.510 -0.150 0.000 1.021 180 N CA 0.009 52.991 53.050 -0.114 0.000 0.875 180 N CB 0.507 38.915 38.487 -0.131 0.000 1.020 180 N HN 0.175 nan 8.380 nan 0.000 0.433 181 I N 1.772 122.210 120.570 -0.221 0.000 2.179 181 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 181 I C 2.029 177.908 176.117 -0.396 0.000 1.088 181 I CA 1.162 62.274 61.300 -0.314 0.000 1.357 181 I CB -0.031 37.667 38.000 -0.504 0.000 1.051 181 I HN 0.028 nan 8.210 nan 0.000 0.409 182 K N 0.494 120.645 120.400 -0.415 0.000 2.211 182 K HA -0.260 4.060 4.320 -0.000 0.000 0.204 182 K C 2.050 178.436 176.600 -0.356 0.000 1.047 182 K CA 1.354 57.324 56.287 -0.530 0.000 0.935 182 K CB -0.082 32.236 32.500 -0.305 0.000 0.728 182 K HN 0.046 nan 8.250 nan 0.000 0.452 183 K N 0.918 121.185 120.400 -0.222 0.000 2.186 183 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 183 K C 1.716 178.250 176.600 -0.110 0.000 1.052 183 K CA 1.151 57.353 56.287 -0.142 0.000 0.965 183 K CB -0.101 32.336 32.500 -0.104 0.000 0.746 183 K HN 0.048 nan 8.250 nan 0.000 0.457 184 A N 0.795 123.533 122.820 -0.137 0.000 1.930 184 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 184 A C 2.352 179.856 177.584 -0.132 0.000 1.175 184 A CA 1.679 53.655 52.037 -0.101 0.000 0.627 184 A CB -0.957 17.980 19.000 -0.103 0.000 0.815 184 A HN 0.422 nan 8.150 nan 0.000 0.443 185 A N 0.005 122.683 122.820 -0.236 0.000 1.835 185 A HA -0.226 4.093 4.320 -0.000 0.000 0.215 185 A C 1.969 179.474 177.584 -0.132 0.000 1.199 185 A CA 1.827 53.729 52.037 -0.224 0.000 0.615 185 A CB -0.841 17.818 19.000 -0.570 0.000 0.838 185 A HN 0.634 nan 8.150 nan 0.000 0.444 186 E N -0.339 119.771 120.200 -0.151 0.000 2.301 186 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 186 E C 0.139 176.718 176.600 -0.035 0.000 1.017 186 E CA 1.564 57.919 56.400 -0.076 0.000 0.831 186 E CB -0.184 29.470 29.700 -0.077 0.000 0.742 186 E HN 0.563 nan 8.360 nan 0.000 0.491 187 D N -0.768 119.609 120.400 -0.040 0.000 2.388 187 D HA 0.204 4.844 4.640 -0.000 0.000 0.221 187 D C -0.307 175.956 176.300 -0.061 0.000 1.133 187 D CA 0.759 54.745 54.000 -0.024 0.000 0.831 187 D CB 0.785 41.586 40.800 0.002 0.000 0.962 187 D HN 0.277 nan 8.370 nan 0.000 0.502 188 G N 0.902 109.659 108.800 -0.071 0.000 2.487 188 G HA2 0.130 4.090 3.960 -0.000 0.000 0.243 188 G HA3 0.130 4.090 3.960 -0.000 0.000 0.243 188 G C -0.147 174.612 174.900 -0.234 0.000 0.918 188 G CA 0.021 45.051 45.100 -0.117 0.000 1.260 188 G HN 0.536 nan 8.290 nan 0.000 0.408 189 A N 2.590 125.259 122.820 -0.251 0.000 2.517 189 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 189 A C -0.613 176.844 177.584 -0.212 0.000 1.050 189 A CA -0.842 51.003 52.037 -0.319 0.000 0.694 189 A CB 1.008 19.922 19.000 -0.143 0.000 1.277 189 A HN 1.074 nan 8.150 nan 0.000 0.400 190 Y N 2.258 122.599 120.300 0.067 0.000 2.594 190 Y HA 0.365 4.915 4.550 -0.000 0.000 0.344 190 Y C 0.004 175.972 175.900 0.114 0.000 1.185 190 Y CA -0.512 57.640 58.100 0.087 0.000 1.565 190 Y CB -0.275 38.221 38.460 0.060 0.000 1.415 190 Y HN 0.411 nan 8.280 nan 0.000 0.488 191 L N 3.772 125.168 121.223 0.289 0.000 2.270 191 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 191 L C -0.409 176.674 176.870 0.355 0.000 1.059 191 L CA -0.521 54.505 54.840 0.311 0.000 0.839 191 L CB 0.507 42.755 42.059 0.315 0.000 1.221 191 L HN 0.176 nan 8.230 nan 0.000 0.431 192 V N 2.496 122.571 119.914 0.268 0.000 2.304 192 V HA 0.260 4.380 4.120 -0.000 0.000 0.278 192 V C 0.464 176.584 176.094 0.043 0.000 1.018 192 V CA -0.468 61.921 62.300 0.150 0.000 0.814 192 V CB 1.465 33.335 31.823 0.078 0.000 1.021 192 V HN 0.853 nan 8.190 nan 0.000 0.440 193 S N 4.446 120.063 115.700 -0.137 0.000 2.624 193 S HA 0.456 4.926 4.470 -0.000 0.000 0.263 193 S C 0.616 175.038 174.600 -0.297 0.000 1.287 193 S CA -0.429 57.476 58.200 -0.493 0.000 0.990 193 S CB 0.762 63.171 63.200 -1.319 0.000 0.950 193 S HN 0.607 nan 8.310 nan 0.000 0.561 194 K N -1.175 119.050 120.400 -0.292 0.000 3.209 194 K HA -0.181 4.139 4.320 -0.000 0.000 0.289 194 K C -0.505 176.006 176.600 -0.148 0.000 1.191 194 K CA 1.157 57.322 56.287 -0.203 0.000 0.851 194 K CB -1.978 30.408 32.500 -0.189 0.000 1.242 194 K HN 0.884 nan 8.250 nan 0.000 0.480 195 M N 0.916 120.436 119.600 -0.132 0.000 2.134 195 M HA 0.201 4.681 4.480 -0.000 0.000 0.310 195 M C -0.477 175.763 176.300 -0.100 0.000 0.966 195 M CA -0.505 54.737 55.300 -0.097 0.000 0.922 195 M CB 1.214 33.776 32.600 -0.063 0.000 1.537 195 M HN 0.085 nan 8.290 nan 0.000 0.424 196 K N 3.988 124.324 120.400 -0.106 0.000 2.201 196 K HA 0.653 4.972 4.320 -0.000 0.000 0.278 196 K C -0.788 175.747 176.600 -0.109 0.000 1.027 196 K CA -0.378 55.837 56.287 -0.120 0.000 0.909 196 K CB 1.314 33.736 32.500 -0.129 0.000 1.062 196 K HN 0.770 nan 8.250 nan 0.000 0.465 197 A N 3.911 126.658 122.820 -0.122 0.000 2.396 197 A HA 0.233 4.552 4.320 -0.000 0.000 0.279 197 A C 0.651 178.132 177.584 -0.171 0.000 1.165 197 A CA -0.429 51.523 52.037 -0.142 0.000 0.824 197 A CB 0.124 19.036 19.000 -0.147 0.000 1.100 197 A HN 0.777 nan 8.150 nan 0.000 0.516 198 V N 0.629 120.448 119.914 -0.158 0.000 3.556 198 V HA 0.646 4.766 4.120 -0.000 0.000 0.287 198 V C 0.624 176.641 176.094 -0.127 0.000 1.422 198 V CA 0.614 62.840 62.300 -0.124 0.000 1.038 198 V CB -0.415 31.365 31.823 -0.071 0.000 0.850 198 V HN 1.369 nan 8.190 nan 0.000 0.437 199 G N -0.540 108.130 108.800 -0.218 0.000 2.559 199 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 199 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 199 G C -2.077 172.641 174.900 -0.303 0.000 1.424 199 G CA -0.657 44.333 45.100 -0.183 0.000 0.786 199 G HN 0.003 nan 8.290 nan 0.000 0.485 200 F N -0.354 119.615 119.950 0.031 0.000 2.522 200 F HA 0.653 5.180 4.527 -0.000 0.000 0.324 200 F C 0.282 175.874 175.800 -0.346 0.000 1.077 200 F CA -0.945 56.912 58.000 -0.238 0.000 0.944 200 F CB 2.199 40.897 39.000 -0.504 0.000 1.175 200 F HN 0.159 nan 8.300 nan 0.000 0.468 201 L N 4.193 125.358 121.223 -0.096 0.000 2.257 201 L HA 0.389 4.729 4.340 -0.000 0.000 0.290 201 L C -0.834 175.925 176.870 -0.184 0.000 1.044 201 L CA -0.582 54.231 54.840 -0.046 0.000 0.810 201 L CB 0.236 42.307 42.059 0.020 0.000 1.193 201 L HN 0.528 nan 8.230 nan 0.000 0.425 205 D N -0.433 120.020 120.400 0.089 0.000 2.502 205 D HA 0.262 4.902 4.640 -0.000 0.000 0.232 205 D C 1.042 177.416 176.300 0.124 0.000 1.137 205 D CA 0.195 54.249 54.000 0.089 0.000 0.827 205 D CB 0.529 41.359 40.800 0.049 0.000 1.141 205 D HN 0.175 nan 8.370 nan 0.000 0.517 206 Q N 0.007 119.871 119.800 0.106 0.000 2.177 206 Q HA 0.408 4.748 4.340 -0.000 0.000 0.183 206 Q C -0.036 175.981 176.000 0.029 0.000 1.040 206 Q CA -0.373 55.466 55.803 0.060 0.000 1.089 206 Q CB 1.384 30.145 28.738 0.039 0.000 1.130 206 Q HN 0.159 nan 8.270 nan 0.000 0.575 207 I N 0.892 121.413 120.570 -0.083 0.000 2.439 207 I HA 0.137 4.307 4.170 -0.000 0.000 0.285 207 I C 0.400 176.452 176.117 -0.109 0.000 1.021 207 I CA -0.225 60.941 61.300 -0.222 0.000 1.091 207 I CB 1.966 39.720 38.000 -0.409 0.000 1.242 207 I HN 0.292 nan 8.210 nan 0.000 0.439 208 V N 5.668 125.539 119.914 -0.072 0.000 3.635 208 V HA 0.544 4.664 4.120 -0.000 0.000 0.266 208 V C 0.564 176.652 176.094 -0.009 0.000 1.316 208 V CA 0.852 63.145 62.300 -0.012 0.000 1.060 208 V CB 0.884 32.722 31.823 0.025 0.000 0.820 208 V HN 0.808 nan 8.190 nan 0.000 0.447 209 G N -0.891 107.897 108.800 -0.019 0.000 2.645 209 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 209 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 209 G C -2.041 172.900 174.900 0.069 0.000 1.415 209 G CA -0.118 44.994 45.100 0.021 0.000 0.785 209 G HN 0.157 nan 8.290 nan 0.000 0.483 210 V N 0.112 120.066 119.914 0.067 0.000 2.925 210 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 210 V C -0.773 175.324 176.094 0.006 0.000 1.104 210 V CA -1.079 61.257 62.300 0.061 0.000 0.954 210 V CB 2.242 34.101 31.823 0.060 0.000 1.022 210 V HN 0.881 nan 8.190 nan 0.000 0.427 211 K N 2.685 123.069 120.400 -0.027 0.000 2.334 211 K HA 0.861 5.180 4.320 -0.000 0.000 0.265 211 K C -0.431 176.136 176.600 -0.055 0.000 1.039 211 K CA -0.260 56.010 56.287 -0.028 0.000 0.920 211 K CB 1.932 34.425 32.500 -0.013 0.000 1.160 211 K HN 0.693 nan 8.250 nan 0.000 0.451 212 A N 3.429 126.222 122.820 -0.046 0.000 2.294 212 A HA 0.572 4.892 4.320 -0.000 0.000 0.330 212 A C -0.676 176.877 177.584 -0.051 0.000 1.133 212 A CA -0.957 51.047 52.037 -0.055 0.000 0.836 212 A CB 1.012 19.985 19.000 -0.045 0.000 1.190 212 A HN 0.859 nan 8.150 nan 0.000 0.492 213 R N 0.428 120.892 120.500 -0.060 0.000 2.637 213 R HA 0.406 4.746 4.340 -0.000 0.000 0.291 213 R C -1.613 174.650 176.300 -0.063 0.000 0.963 213 R CA -0.541 55.524 56.100 -0.057 0.000 0.901 213 R CB 1.336 31.600 30.300 -0.059 0.000 1.160 213 R HN 0.762 nan 8.270 nan 0.000 0.457 214 D N 4.171 124.536 120.400 -0.059 0.000 2.313 214 D HA 0.111 4.751 4.640 -0.000 0.000 0.239 214 D C 0.860 177.116 176.300 -0.074 0.000 1.142 214 D CA -0.261 53.700 54.000 -0.065 0.000 0.847 214 D CB 1.076 41.842 40.800 -0.056 0.000 1.082 214 D HN 0.561 nan 8.370 nan 0.000 0.480 215 L N 3.441 124.611 121.223 -0.088 0.000 2.465 215 L HA -0.006 4.334 4.340 -0.000 0.000 0.224 215 L C 1.848 178.658 176.870 -0.100 0.000 1.145 215 L CA 0.303 55.087 54.840 -0.094 0.000 0.834 215 L CB -0.126 41.869 42.059 -0.106 0.000 0.944 215 L HN 0.518 nan 8.230 nan 0.000 0.451 216 L N -0.736 120.427 121.223 -0.099 0.000 2.249 216 L HA 0.052 4.391 4.340 -0.000 0.000 0.207 216 L C 0.922 177.740 176.870 -0.087 0.000 1.090 216 L CA 0.712 55.489 54.840 -0.105 0.000 0.802 216 L CB -0.161 41.836 42.059 -0.104 0.000 0.947 216 L HN 0.346 nan 8.230 nan 0.000 0.453 217 T N -4.822 109.690 114.554 -0.070 0.000 3.011 217 T HA 0.218 4.568 4.350 -0.000 0.000 0.303 217 T C -0.197 174.472 174.700 -0.053 0.000 0.997 217 T CA -0.764 61.302 62.100 -0.057 0.000 1.007 217 T CB 1.599 70.440 68.868 -0.045 0.000 1.017 217 T HN -0.116 nan 8.240 nan 0.000 0.443 218 D N 1.774 122.145 120.400 -0.049 0.000 2.417 218 D HA -0.014 4.625 4.640 -0.000 0.000 0.253 218 D C 0.619 176.896 176.300 -0.039 0.000 1.171 218 D CA 0.638 54.611 54.000 -0.045 0.000 0.984 218 D CB 0.028 40.804 40.800 -0.041 0.000 0.893 218 D HN 0.755 nan 8.370 nan 0.000 0.516 219 E N 0.434 120.611 120.200 -0.038 0.000 2.316 219 E HA 0.167 4.516 4.350 -0.000 0.000 0.275 219 E C -0.807 175.772 176.600 -0.034 0.000 1.029 219 E CA -0.386 55.994 56.400 -0.033 0.000 0.871 219 E CB 0.785 30.466 29.700 -0.032 0.000 1.022 219 E HN -0.152 nan 8.360 nan 0.000 0.418 220 V N 7.038 126.935 119.914 -0.029 0.000 2.370 220 V HA 0.335 4.455 4.120 -0.000 0.000 0.283 220 V C 0.286 176.365 176.094 -0.024 0.000 1.023 220 V CA -0.533 61.750 62.300 -0.028 0.000 0.857 220 V CB 0.671 32.479 31.823 -0.025 0.000 0.985 220 V HN 0.557 nan 8.190 nan 0.000 0.443 221 I N 1.271 121.825 120.570 -0.026 0.000 2.797 221 I HA 0.763 4.933 4.170 -0.000 0.000 0.307 221 I C -0.447 175.660 176.117 -0.016 0.000 1.033 221 I CA -0.769 60.518 61.300 -0.021 0.000 1.071 221 I CB 2.358 40.343 38.000 -0.026 0.000 1.255 221 I HN 0.480 nan 8.210 nan 0.000 0.445 222 E N 4.727 124.921 120.200 -0.010 0.000 2.179 222 E HA 0.580 4.929 4.350 -0.000 0.000 0.275 222 E C -1.021 175.579 176.600 -0.001 0.000 0.945 222 E CA -0.817 55.582 56.400 -0.002 0.000 0.792 222 E CB 2.717 32.421 29.700 0.007 0.000 1.125 222 E HN 0.439 nan 8.360 nan 0.000 0.397 223 I N 2.521 123.095 120.570 0.006 0.000 2.493 223 I HA 0.357 4.527 4.170 -0.000 0.000 0.298 223 I C -0.330 175.798 176.117 0.017 0.000 0.998 223 I CA -1.105 60.201 61.300 0.010 0.000 1.137 223 I CB 1.419 39.430 38.000 0.018 0.000 1.310 223 I HN 0.249 nan 8.210 nan 0.000 0.445 224 K N 4.751 125.161 120.400 0.015 0.000 2.376 224 K HA 0.852 5.171 4.320 -0.000 0.000 0.257 224 K C -1.004 175.603 176.600 0.012 0.000 0.939 224 K CA -0.602 55.694 56.287 0.015 0.000 0.809 224 K CB 2.590 35.099 32.500 0.014 0.000 1.121 224 K HN 0.789 nan 8.250 nan 0.000 0.425 225 A N 2.146 124.966 122.820 -0.001 0.000 2.604 225 A HA 0.428 4.748 4.320 -0.000 0.000 0.295 225 A C 0.114 177.656 177.584 -0.069 0.000 1.067 225 A CA -0.683 51.339 52.037 -0.026 0.000 0.683 225 A CB 1.040 20.036 19.000 -0.007 0.000 1.281 225 A HN 0.441 nan 8.150 nan 0.000 0.407 226 K N -0.039 120.267 120.400 -0.157 0.000 2.026 226 K HA 0.079 4.399 4.320 -0.000 0.000 0.208 226 K C 0.094 176.579 176.600 -0.192 0.000 1.048 226 K CA 1.634 57.732 56.287 -0.315 0.000 0.929 226 K CB -0.243 31.863 32.500 -0.656 0.000 0.713 226 K HN 0.573 nan 8.250 nan 0.000 0.439 227 L N 0.148 121.292 121.223 -0.131 0.000 2.386 227 L HA 0.402 4.742 4.340 -0.000 0.000 0.271 227 L C -1.167 175.686 176.870 -0.028 0.000 0.993 227 L CA -1.024 53.775 54.840 -0.067 0.000 0.819 227 L CB 2.498 44.520 42.059 -0.062 0.000 1.294 227 L HN -0.296 nan 8.230 nan 0.000 0.414 228 V N 4.290 124.195 119.914 -0.014 0.000 2.326 228 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 228 V C -0.237 175.876 176.094 0.032 0.000 1.015 228 V CA -0.286 62.027 62.300 0.021 0.000 0.823 228 V CB 1.836 33.681 31.823 0.037 0.000 1.009 228 V HN 0.531 nan 8.190 nan 0.000 0.436 229 I N 4.708 125.305 120.570 0.044 0.000 2.377 229 I HA 0.476 4.646 4.170 -0.000 0.000 0.293 229 I C -0.118 176.045 176.117 0.077 0.000 0.987 229 I CA -0.483 60.848 61.300 0.051 0.000 1.185 229 I CB 1.511 39.534 38.000 0.039 0.000 1.341 229 I HN 0.647 nan 8.210 nan 0.000 0.455 230 N N 4.872 123.626 118.700 0.089 0.000 2.414 230 N HA 0.224 4.964 4.740 -0.000 0.000 0.256 230 N C -0.570 175.000 175.510 0.100 0.000 1.029 230 N CA -0.234 52.881 53.050 0.109 0.000 0.948 230 N CB 0.842 39.410 38.487 0.134 0.000 1.102 230 N HN 0.589 nan 8.380 nan 0.000 0.496 231 T N -0.151 114.464 114.554 0.102 0.000 3.630 231 T HA 0.165 4.515 4.350 -0.000 0.000 0.238 231 T C 0.408 175.186 174.700 0.129 0.000 1.195 231 T CA -0.548 61.617 62.100 0.107 0.000 1.433 231 T CB -0.916 68.007 68.868 0.092 0.000 0.940 231 T HN 0.334 nan 8.240 nan 0.000 0.641 232 S N 0.005 115.802 115.700 0.161 0.000 2.660 232 S HA 0.534 5.004 4.470 -0.000 0.000 0.227 232 S C 1.674 176.484 174.600 0.350 0.000 0.948 232 S CA 0.070 58.402 58.200 0.221 0.000 0.948 232 S CB -0.739 62.591 63.200 0.218 0.000 0.779 232 S HN 1.447 nan 8.310 nan 0.000 0.487 233 G N 3.352 112.305 108.800 0.255 0.000 2.622 233 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.307 233 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.307 233 G C -1.255 173.776 174.900 0.219 0.000 1.226 233 G CA 0.303 45.544 45.100 0.235 0.000 0.997 233 G HN 0.461 nan 8.290 nan 0.000 0.551 234 P HA -0.018 nan 4.420 nan 0.000 0.231 234 P C 0.992 178.358 177.300 0.110 0.000 1.158 234 P CA 1.484 64.596 63.100 0.019 0.000 0.763 234 P CB -0.055 31.494 31.700 -0.252 0.000 0.805 235 W N -0.363 121.060 121.300 0.204 0.000 3.353 235 W HA 0.092 4.752 4.660 -0.000 0.000 0.304 235 W C 1.666 178.234 176.519 0.083 0.000 1.273 235 W CA -0.247 57.181 57.345 0.138 0.000 1.773 235 W CB -0.367 29.152 29.460 0.098 0.000 1.095 235 W HN -0.172 nan 8.180 nan 0.000 0.676 236 V N 0.832 120.906 119.914 0.267 0.000 2.317 236 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 236 V C 1.937 178.117 176.094 0.144 0.000 1.065 236 V CA 2.181 64.591 62.300 0.183 0.000 1.049 236 V CB -0.309 31.600 31.823 0.143 0.000 0.651 236 V HN 0.025 nan 8.190 nan 0.000 0.450 237 D N -0.827 119.646 120.400 0.122 0.000 2.162 237 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 237 D C 2.265 178.602 176.300 0.062 0.000 0.967 237 D CA 0.839 54.886 54.000 0.079 0.000 0.840 237 D CB -0.133 40.701 40.800 0.056 0.000 0.972 237 D HN 0.438 nan 8.370 nan 0.000 0.482 238 K N 0.570 121.013 120.400 0.070 0.000 2.063 238 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 238 K C 2.151 178.779 176.600 0.047 0.000 1.048 238 K CA 0.646 56.959 56.287 0.042 0.000 0.928 238 K CB -0.059 32.491 32.500 0.084 0.000 0.713 238 K HN -0.014 nan 8.250 nan 0.000 0.442 239 V N 1.274 121.245 119.914 0.096 0.000 2.427 239 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 239 V C 2.244 178.420 176.094 0.135 0.000 1.051 239 V CA 1.533 63.876 62.300 0.073 0.000 1.048 239 V CB -0.434 31.452 31.823 0.105 0.000 0.666 239 V HN 0.267 nan 8.190 nan 0.000 0.456 240 R N 0.433 121.022 120.500 0.149 0.000 2.073 240 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 240 R C 1.922 178.314 176.300 0.153 0.000 1.134 240 R CA 1.945 58.150 56.100 0.174 0.000 0.952 240 R CB -0.426 29.938 30.300 0.106 0.000 0.850 240 R HN 0.547 nan 8.270 nan 0.000 0.433 241 N N 0.603 119.328 118.700 0.042 0.000 2.635 241 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 241 N C 1.103 176.509 175.510 -0.174 0.000 1.155 241 N CA 0.333 53.340 53.050 -0.072 0.000 0.927 241 N CB -0.016 38.391 38.487 -0.134 0.000 0.976 241 N HN 0.188 nan 8.380 nan 0.000 0.448 242 L N -0.230 120.993 121.223 0.001 0.000 2.265 242 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 242 L C 0.811 177.858 176.870 0.296 0.000 1.117 242 L CA 0.606 55.457 54.840 0.018 0.000 0.782 242 L CB -0.309 41.654 42.059 -0.160 0.000 0.914 242 L HN 0.338 nan 8.230 nan 0.000 0.441 243 N N 0.220 119.152 118.700 0.387 0.000 2.555 243 N HA 0.091 4.831 4.740 -0.000 0.000 0.244 243 N C -0.153 175.520 175.510 0.271 0.000 1.114 243 N CA -0.562 52.785 53.050 0.494 0.000 0.963 243 N CB 0.355 39.082 38.487 0.399 0.000 1.276 243 N HN -0.132 nan 8.380 nan 0.000 0.510 248 V N -0.403 119.520 119.914 0.016 0.000 3.156 248 V HA 0.998 5.118 4.120 -0.000 0.000 0.310 248 V C -0.245 175.856 176.094 0.012 0.000 1.234 248 V CA -0.460 61.851 62.300 0.017 0.000 1.065 248 V CB 1.592 33.429 31.823 0.022 0.000 1.088 248 V HN 0.847 nan 8.190 nan 0.000 0.451 249 S N 0.116 115.825 115.700 0.016 0.000 2.634 249 S HA 0.799 5.269 4.470 -0.000 0.000 0.296 249 S C -3.015 171.598 174.600 0.020 0.000 1.104 249 S CA -1.476 56.733 58.200 0.016 0.000 0.920 249 S CB 1.582 64.792 63.200 0.017 0.000 1.111 249 S HN 1.015 nan 8.310 nan 0.000 0.493 250 P HA 0.441 nan 4.420 nan 0.000 0.275 250 P C -0.697 176.623 177.300 0.033 0.000 1.227 250 P CA -0.358 62.758 63.100 0.028 0.000 0.781 250 P CB 0.951 32.667 31.700 0.027 0.000 0.906 251 K N 1.012 121.437 120.400 0.042 0.000 2.412 251 K HA 0.307 4.627 4.320 -0.000 0.000 0.202 251 K C 0.531 177.160 176.600 0.049 0.000 1.102 251 K CA 0.621 56.934 56.287 0.044 0.000 1.027 251 K CB 0.229 32.758 32.500 0.049 0.000 0.931 251 K HN 0.422 nan 8.250 nan 0.000 0.557 252 M N -0.412 119.222 119.600 0.056 0.000 2.777 252 M HA 0.495 4.975 4.480 -0.000 0.000 0.307 252 M C -0.586 175.746 176.300 0.055 0.000 1.228 252 M CA -0.651 54.685 55.300 0.060 0.000 0.871 252 M CB 1.559 34.209 32.600 0.083 0.000 1.721 252 M HN -0.108 nan 8.290 nan 0.000 0.487 253 R N 0.807 121.333 120.500 0.043 0.000 2.986 253 R HA 0.313 4.653 4.340 -0.000 0.000 0.193 253 R C -2.870 173.430 176.300 0.001 0.000 1.533 253 R CA -0.756 55.363 56.100 0.032 0.000 1.112 253 R CB 0.553 30.866 30.300 0.021 0.000 1.546 253 R HN 0.368 nan 8.270 nan 0.000 0.605 254 P HA 0.085 nan 4.420 nan 0.000 0.269 254 P C -0.660 176.582 177.300 -0.097 0.000 1.209 254 P CA 0.171 63.212 63.100 -0.098 0.000 0.776 254 P CB 1.029 32.590 31.700 -0.231 0.000 0.876 255 T N -1.112 113.374 114.554 -0.114 0.000 2.893 255 T HA 0.470 4.820 4.350 -0.000 0.000 0.291 255 T C -0.603 174.014 174.700 -0.138 0.000 1.028 255 T CA -1.121 60.923 62.100 -0.094 0.000 0.995 255 T CB 1.513 70.333 68.868 -0.080 0.000 1.051 255 T HN 0.208 nan 8.240 nan 0.000 0.470 256 K N 0.899 121.226 120.400 -0.122 0.000 2.205 256 K HA 0.614 4.934 4.320 -0.000 0.000 0.279 256 K C -0.064 176.470 176.600 -0.111 0.000 1.027 256 K CA -0.533 55.656 56.287 -0.163 0.000 0.932 256 K CB 0.609 33.028 32.500 -0.136 0.000 1.032 256 K HN 0.938 nan 8.250 nan 0.000 0.466 257 G N 3.483 112.225 108.800 -0.097 0.000 2.638 257 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 257 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 257 G C -1.274 173.556 174.900 -0.116 0.000 1.365 257 G CA -0.772 44.270 45.100 -0.097 0.000 0.987 257 G HN 0.657 nan 8.290 nan 0.000 0.495 258 I N -1.445 118.980 120.570 -0.241 0.000 3.145 258 I HA 0.876 5.046 4.170 -0.000 0.000 0.313 258 I C -1.162 174.575 176.117 -0.634 0.000 1.122 258 I CA -1.447 59.674 61.300 -0.299 0.000 0.987 258 I CB 2.347 40.232 38.000 -0.192 0.000 1.236 258 I HN 0.480 nan 8.210 nan 0.000 0.453 259 H N 1.818 120.489 119.070 -0.665 0.000 2.851 259 H HA 0.827 5.383 4.556 -0.000 0.000 0.372 259 H C -1.237 173.681 175.328 -0.683 0.000 1.158 259 H CA -0.564 55.017 56.048 -0.778 0.000 1.159 259 H CB 1.955 30.864 29.762 -1.420 0.000 1.757 259 H HN 0.548 nan 8.280 nan 0.000 0.546 260 L N 1.470 122.383 121.223 -0.517 0.000 2.323 260 L HA 0.796 5.135 4.340 -0.000 0.000 0.265 260 L C -0.810 175.739 176.870 -0.535 0.000 1.012 260 L CA -1.241 53.315 54.840 -0.474 0.000 0.820 260 L CB 2.102 43.901 42.059 -0.432 0.000 1.334 260 L HN 0.278 nan 8.230 nan 0.000 0.427 261 V N 1.388 121.164 119.914 -0.230 0.000 2.760 261 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 261 V C -0.516 175.639 176.094 0.101 0.000 1.077 261 V CA -0.675 61.616 62.300 -0.015 0.000 0.910 261 V CB 2.363 34.264 31.823 0.129 0.000 1.008 261 V HN 0.550 nan 8.190 nan 0.000 0.424 262 V N -0.092 119.951 119.914 0.215 0.000 3.130 262 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 262 V C -0.626 175.585 176.094 0.195 0.000 1.158 262 V CA -0.941 61.490 62.300 0.219 0.000 1.029 262 V CB 2.047 34.040 31.823 0.283 0.000 1.057 262 V HN 0.787 nan 8.190 nan 0.000 0.436 263 D N 1.273 121.761 120.400 0.147 0.000 2.443 263 D HA 0.493 5.133 4.640 -0.000 0.000 0.239 263 D C 1.291 177.650 176.300 0.099 0.000 1.136 263 D CA 0.850 54.920 54.000 0.118 0.000 0.879 263 D CB 1.870 42.725 40.800 0.091 0.000 1.195 263 D HN 0.974 nan 8.370 nan 0.000 0.443 264 A N 4.394 127.264 122.820 0.083 0.000 1.948 264 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 264 A C 1.761 179.341 177.584 -0.005 0.000 1.177 264 A CA 1.919 53.982 52.037 0.043 0.000 0.636 264 A CB -0.611 18.410 19.000 0.036 0.000 0.815 264 A HN 0.775 nan 8.150 nan 0.000 0.449 265 K N -0.550 119.853 120.400 0.004 0.000 2.486 265 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 265 K C 1.147 177.738 176.600 -0.016 0.000 1.033 265 K CA 1.078 57.351 56.287 -0.024 0.000 1.004 265 K CB -0.024 32.477 32.500 0.002 0.000 0.798 265 K HN 0.367 nan 8.250 nan 0.000 0.495 266 K N 0.830 121.241 120.400 0.018 0.000 2.404 266 K HA 0.216 4.535 4.320 -0.000 0.000 0.194 266 K C 0.101 176.708 176.600 0.012 0.000 1.023 266 K CA 0.132 56.450 56.287 0.052 0.000 1.094 266 K CB 0.429 32.981 32.500 0.086 0.000 0.841 266 K HN 0.121 nan 8.250 nan 0.000 0.523 267 L N 1.696 122.871 121.223 -0.079 0.000 2.511 267 L HA 0.160 4.500 4.340 -0.000 0.000 0.247 267 L C -2.952 173.789 176.870 -0.215 0.000 1.180 267 L CA -1.152 53.567 54.840 -0.202 0.000 0.919 267 L CB 1.348 43.303 42.059 -0.174 0.000 1.095 267 L HN -0.139 nan 8.230 nan 0.000 0.534 268 P HA 0.206 nan 4.420 nan 0.000 0.276 268 P C -0.760 176.450 177.300 -0.150 0.000 1.243 268 P CA 0.071 63.056 63.100 -0.190 0.000 0.768 268 P CB 1.576 33.136 31.700 -0.233 0.000 0.856 269 V N 1.684 121.560 119.914 -0.063 0.000 2.555 269 V HA 0.278 4.397 4.120 -0.000 0.000 0.283 269 V C -1.832 174.270 176.094 0.014 0.000 1.020 269 V CA -1.872 60.425 62.300 -0.004 0.000 0.883 269 V CB 1.600 33.445 31.823 0.037 0.000 1.030 269 V HN 0.299 nan 8.190 nan 0.000 0.448 270 P HA -0.084 nan 4.420 nan 0.000 0.229 270 P C 0.186 177.498 177.300 0.021 0.000 1.150 270 P CA 1.183 64.294 63.100 0.017 0.000 0.765 270 P CB 0.192 31.905 31.700 0.022 0.000 0.783 271 Q N -2.928 116.889 119.800 0.029 0.000 2.756 271 Q HA 0.498 4.838 4.340 -0.000 0.000 0.295 271 Q C -3.455 172.568 176.000 0.040 0.000 0.903 271 Q CA -2.499 53.314 55.803 0.017 0.000 0.768 271 Q CB 0.261 29.005 28.738 0.010 0.000 1.472 271 Q HN -0.272 nan 8.270 nan 0.000 0.416 272 P HA 0.102 nan 4.420 nan 0.000 0.266 272 P C -1.038 176.350 177.300 0.146 0.000 1.195 272 P CA 0.436 63.582 63.100 0.076 0.000 0.768 272 P CB 0.535 32.252 31.700 0.028 0.000 0.838 273 T N 2.689 117.396 114.554 0.256 0.000 3.011 273 T HA 0.275 4.625 4.350 -0.000 0.000 0.303 273 T C -1.415 173.431 174.700 0.243 0.000 0.997 273 T CA -0.225 62.059 62.100 0.306 0.000 1.007 273 T CB 0.305 69.420 68.868 0.412 0.000 1.017 273 T HN 0.109 nan 8.240 nan 0.000 0.443 274 Y N 4.838 125.074 120.300 -0.107 0.000 2.330 274 Y HA 0.737 5.287 4.550 -0.000 0.000 0.336 274 Y C -0.775 174.973 175.900 -0.253 0.000 1.036 274 Y CA -1.881 55.886 58.100 -0.555 0.000 1.125 274 Y CB 0.487 38.635 38.460 -0.521 0.000 1.194 274 Y HN 0.676 nan 8.280 nan 0.000 0.469 275 F N 0.924 120.649 119.950 -0.375 0.000 2.741 275 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 275 F C -1.145 174.445 175.800 -0.351 0.000 1.153 275 F CA -1.467 56.367 58.000 -0.277 0.000 0.931 275 F CB 0.834 39.772 39.000 -0.105 0.000 1.335 275 F HN 0.175 nan 8.300 nan 0.000 0.460 276 D N 1.142 121.548 120.400 0.010 0.000 2.345 276 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 276 D C 1.165 177.444 176.300 -0.035 0.000 1.108 276 D CA 0.666 54.607 54.000 -0.098 0.000 0.894 276 D CB 1.988 42.723 40.800 -0.110 0.000 1.203 276 D HN 0.847 nan 8.370 nan 0.000 0.430 277 T N -0.376 114.117 114.554 -0.102 0.000 2.708 277 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 277 T C 1.569 176.118 174.700 -0.251 0.000 1.037 277 T CA 1.059 63.088 62.100 -0.119 0.000 1.146 277 T CB -0.211 68.594 68.868 -0.106 0.000 0.865 277 T HN 0.725 nan 8.240 nan 0.000 0.435 278 G N 1.063 109.699 108.800 -0.273 0.000 2.141 278 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 278 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 278 G C 0.560 175.272 174.900 -0.314 0.000 0.984 278 G CA 0.300 45.154 45.100 -0.410 0.000 0.660 278 G HN 0.586 nan 8.290 nan 0.000 0.525 279 K N -0.344 119.928 120.400 -0.212 0.000 2.399 279 K HA 0.274 4.594 4.320 -0.000 0.000 0.204 279 K C 0.897 177.449 176.600 -0.079 0.000 1.023 279 K CA -0.057 56.145 56.287 -0.143 0.000 1.127 279 K CB 0.473 32.890 32.500 -0.139 0.000 0.856 279 K HN 0.205 nan 8.250 nan 0.000 0.514 280 Q N 1.326 121.075 119.800 -0.086 0.000 2.464 280 Q HA -0.160 4.179 4.340 -0.000 0.000 0.304 280 Q C -0.631 175.348 176.000 -0.035 0.000 1.401 280 Q CA 1.280 57.048 55.803 -0.059 0.000 0.806 280 Q CB -1.627 27.082 28.738 -0.049 0.000 1.134 280 Q HN 0.594 nan 8.270 nan 0.000 0.411 281 D N -3.492 116.889 120.400 -0.030 0.000 2.516 281 D HA 0.336 4.976 4.640 -0.000 0.000 0.241 281 D C 1.225 177.508 176.300 -0.028 0.000 1.246 281 D CA 0.350 54.343 54.000 -0.011 0.000 0.808 281 D CB -0.194 40.625 40.800 0.032 0.000 1.147 281 D HN 0.393 nan 8.370 nan 0.000 0.527 282 G N 1.021 109.790 108.800 -0.052 0.000 2.220 282 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.269 282 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.269 282 G C 0.447 175.295 174.900 -0.087 0.000 0.977 282 G CA 0.421 45.477 45.100 -0.073 0.000 0.634 282 G HN 0.464 nan 8.290 nan 0.000 0.539 283 R N -0.505 119.960 120.500 -0.059 0.000 2.707 283 R HA 0.696 5.036 4.340 -0.000 0.000 0.270 283 R C 0.722 176.943 176.300 -0.133 0.000 1.083 283 R CA 0.151 56.213 56.100 -0.062 0.000 1.182 283 R CB 0.394 30.700 30.300 0.011 0.000 1.084 283 R HN 0.359 nan 8.270 nan 0.000 0.528 284 M N 0.202 119.682 119.600 -0.200 0.000 2.755 284 M HA 0.538 5.018 4.480 -0.000 0.000 0.298 284 M C -1.033 175.065 176.300 -0.336 0.000 1.251 284 M CA -1.086 53.967 55.300 -0.412 0.000 0.817 284 M CB 2.524 34.615 32.600 -0.849 0.000 1.760 284 M HN 0.227 nan 8.290 nan 0.000 0.473 285 V N 0.310 119.880 119.914 -0.574 0.000 3.049 285 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 285 V C -1.532 174.104 176.094 -0.763 0.000 1.148 285 V CA -0.712 61.341 62.300 -0.411 0.000 0.990 285 V CB 2.661 34.377 31.823 -0.179 0.000 1.039 285 V HN 0.618 nan 8.190 nan 0.000 0.430 286 F N 1.445 121.272 119.950 -0.204 0.000 2.483 286 F HA 0.821 5.347 4.527 -0.000 0.000 0.329 286 F C 0.462 176.283 175.800 0.035 0.000 1.064 286 F CA -0.506 57.416 58.000 -0.131 0.000 0.986 286 F CB 1.923 40.912 39.000 -0.018 0.000 1.218 286 F HN 0.536 nan 8.300 nan 0.000 0.484 287 A N 3.535 126.575 122.820 0.367 0.000 2.522 287 A HA 0.742 5.061 4.320 -0.000 0.000 0.285 287 A C -1.078 176.609 177.584 0.171 0.000 1.198 287 A CA -0.351 51.908 52.037 0.371 0.000 0.742 287 A CB 0.016 19.338 19.000 0.536 0.000 1.176 287 A HN 0.653 nan 8.150 nan 0.000 0.444 288 I N 3.918 124.440 120.570 -0.081 0.000 2.493 288 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 288 I C -2.205 173.802 176.117 -0.183 0.000 0.998 288 I CA -2.391 58.755 61.300 -0.257 0.000 1.137 288 I CB 2.748 40.349 38.000 -0.664 0.000 1.310 288 I HN 0.402 nan 8.210 nan 0.000 0.445 289 P HA 0.397 nan 4.420 nan 0.000 0.286 289 P C -1.058 176.239 177.300 -0.006 0.000 1.261 289 P CA -0.695 62.404 63.100 -0.001 0.000 0.821 289 P CB 1.660 33.359 31.700 -0.002 0.000 1.013 290 R N 1.585 122.069 120.500 -0.028 0.000 2.983 290 R HA 0.202 4.542 4.340 -0.000 0.000 0.290 290 R C -0.169 176.020 176.300 -0.183 0.000 1.327 290 R CA -0.059 55.910 56.100 -0.218 0.000 1.062 290 R CB -0.310 29.650 30.300 -0.566 0.000 1.307 290 R HN 0.680 nan 8.270 nan 0.000 0.389 291 E N 1.140 121.295 120.200 -0.076 0.000 3.365 291 E HA -0.330 4.020 4.350 -0.000 0.000 0.286 291 E C -0.396 176.229 176.600 0.042 0.000 1.466 291 E CA 1.378 57.788 56.400 0.018 0.000 1.995 291 E CB -0.573 29.157 29.700 0.050 0.000 1.981 291 E HN 0.665 nan 8.360 nan 0.000 0.495 292 N N 1.789 120.531 118.700 0.070 0.000 2.421 292 N HA 0.029 4.769 4.740 -0.000 0.000 0.201 292 N C -0.268 175.300 175.510 0.098 0.000 1.198 292 N CA 0.922 54.016 53.050 0.073 0.000 0.838 292 N CB 0.118 38.647 38.487 0.068 0.000 1.011 292 N HN 0.128 nan 8.380 nan 0.000 0.463 293 K N -0.225 120.250 120.400 0.125 0.000 2.331 293 K HA 0.534 4.853 4.320 -0.000 0.000 0.238 293 K C -0.231 176.478 176.600 0.181 0.000 1.058 293 K CA -0.440 55.958 56.287 0.185 0.000 0.871 293 K CB 1.009 33.696 32.500 0.311 0.000 1.292 293 K HN -0.287 nan 8.250 nan 0.000 0.470 294 T N 1.564 116.267 114.554 0.248 0.000 3.011 294 T HA 0.408 4.757 4.350 -0.000 0.000 0.303 294 T C -1.303 173.635 174.700 0.397 0.000 0.997 294 T CA -0.765 61.488 62.100 0.254 0.000 1.007 294 T CB 0.331 69.312 68.868 0.188 0.000 1.017 294 T HN 0.484 nan 8.240 nan 0.000 0.443 295 Y N 2.386 122.848 120.300 0.269 0.000 2.587 295 Y HA 0.925 5.475 4.550 -0.000 0.000 0.337 295 Y C -1.061 174.980 175.900 0.235 0.000 1.065 295 Y CA -1.805 56.373 58.100 0.130 0.000 1.126 295 Y CB 1.173 39.752 38.460 0.199 0.000 1.279 295 Y HN 0.639 nan 8.280 nan 0.000 0.489 296 F N -1.142 118.980 119.950 0.287 0.000 2.741 296 F HA 0.970 5.497 4.527 -0.000 0.000 0.313 296 F C -0.379 175.539 175.800 0.197 0.000 1.153 296 F CA -1.123 56.993 58.000 0.195 0.000 0.931 296 F CB 1.500 40.614 39.000 0.189 0.000 1.335 296 F HN 1.019 nan 8.300 nan 0.000 0.460 297 G N -0.333 108.693 108.800 0.377 0.000 2.345 297 G HA2 0.532 4.491 3.960 -0.000 0.000 0.310 297 G HA3 0.532 4.491 3.960 -0.000 0.000 0.310 297 G C -1.377 173.587 174.900 0.106 0.000 1.476 297 G CA 0.043 45.206 45.100 0.104 0.000 0.978 297 G HN 1.592 nan 8.290 nan 0.000 0.656 298 T N -1.830 112.738 114.554 0.023 0.000 2.644 298 T HA 0.816 5.166 4.350 -0.000 0.000 0.288 298 T C -1.070 173.575 174.700 -0.092 0.000 1.332 298 T CA 0.891 62.875 62.100 -0.194 0.000 1.077 298 T CB 1.347 69.966 68.868 -0.415 0.000 1.799 298 T HN 1.461 nan 8.240 nan 0.000 0.451 299 T N 1.215 115.675 114.554 -0.156 0.000 2.889 299 T HA 0.579 4.929 4.350 -0.000 0.000 0.315 299 T C -2.314 172.277 174.700 -0.182 0.000 1.291 299 T CA -0.528 61.440 62.100 -0.219 0.000 1.028 299 T CB 1.674 70.411 68.868 -0.218 0.000 1.235 299 T HN 0.600 nan 8.240 nan 0.000 0.491 300 D N 2.227 122.498 120.400 -0.215 0.000 2.479 300 D HA 0.467 5.106 4.640 -0.000 0.000 0.246 300 D C -1.199 175.017 176.300 -0.141 0.000 1.336 300 D CA -0.215 53.695 54.000 -0.149 0.000 0.967 300 D CB 1.428 42.150 40.800 -0.129 0.000 1.275 300 D HN 0.708 nan 8.370 nan 0.000 0.577 301 T N 0.266 114.761 114.554 -0.099 0.000 3.041 301 T HA 0.304 4.654 4.350 -0.000 0.000 0.321 301 T C -0.495 174.193 174.700 -0.020 0.000 1.184 301 T CA -0.976 61.084 62.100 -0.066 0.000 1.050 301 T CB 1.813 70.643 68.868 -0.064 0.000 1.159 301 T HN -0.022 nan 8.240 nan 0.000 0.469 302 D N 1.732 122.124 120.400 -0.015 0.000 2.488 302 D HA 0.201 4.841 4.640 -0.000 0.000 0.238 302 D C -0.778 175.556 176.300 0.056 0.000 1.138 302 D CA 0.699 54.705 54.000 0.009 0.000 0.873 302 D CB 0.384 41.179 40.800 -0.008 0.000 1.183 302 D HN 0.625 nan 8.370 nan 0.000 0.458 303 Y N 1.810 122.062 120.300 -0.081 0.000 2.442 303 Y HA 0.251 4.800 4.550 -0.000 0.000 0.344 303 Y C -1.266 174.604 175.900 -0.050 0.000 0.976 303 Y CA -0.762 57.287 58.100 -0.085 0.000 1.040 303 Y CB 1.435 39.807 38.460 -0.147 0.000 1.228 303 Y HN 0.212 nan 8.280 nan 0.000 0.451 304 Q N 4.587 123.979 119.800 -0.681 0.000 2.285 304 Q HA 0.764 5.103 4.340 -0.000 0.000 0.269 304 Q C -0.706 174.946 176.000 -0.580 0.000 1.030 304 Q CA -0.407 55.167 55.803 -0.382 0.000 0.788 304 Q CB 2.230 30.872 28.738 -0.160 0.000 1.266 304 Q HN 1.080 nan 8.270 nan 0.000 0.438 305 G N 2.171 110.878 108.800 -0.156 0.000 2.366 305 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.190 305 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.190 305 G C -1.713 173.397 174.900 0.350 0.000 1.299 305 G CA -0.303 44.784 45.100 -0.022 0.000 1.056 305 G HN 0.731 nan 8.290 nan 0.000 0.468 306 D N 0.015 120.632 120.400 0.361 0.000 2.343 306 D HA 0.516 5.156 4.640 -0.000 0.000 0.255 306 D C 0.913 177.569 176.300 0.592 0.000 1.187 306 D CA -0.339 53.916 54.000 0.424 0.000 0.875 306 D CB 0.225 41.186 40.800 0.269 0.000 1.136 306 D HN 0.138 nan 8.370 nan 0.000 0.469 307 F N 1.568 121.613 119.950 0.158 0.000 2.512 307 F HA -0.008 4.519 4.527 -0.001 0.000 0.296 307 F C 2.618 178.509 175.800 0.152 0.000 1.110 307 F CA 0.730 58.713 58.000 -0.028 0.000 1.446 307 F CB -0.862 37.899 39.000 -0.399 0.000 1.092 307 F HN 0.492 nan 8.300 nan 0.000 0.554 308 T N -3.538 111.327 114.554 0.519 0.000 2.951 308 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 308 T C 0.468 175.313 174.700 0.242 0.000 1.073 308 T CA 0.930 63.292 62.100 0.436 0.000 1.134 308 T CB 0.014 69.062 68.868 0.300 0.000 0.884 308 T HN 0.070 nan 8.240 nan 0.000 0.479 309 D N 2.419 122.932 120.400 0.189 0.000 2.472 309 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 309 D C -2.913 173.450 176.300 0.106 0.000 1.271 309 D CA -0.925 53.148 54.000 0.121 0.000 0.888 309 D CB 2.141 43.006 40.800 0.107 0.000 1.337 309 D HN 0.282 nan 8.370 nan 0.000 0.526 310 P HA 0.194 nan 4.420 nan 0.000 0.275 310 P C -0.499 176.828 177.300 0.046 0.000 1.228 310 P CA -0.344 62.742 63.100 -0.023 0.000 0.786 310 P CB 1.820 33.288 31.700 -0.387 0.000 0.927 311 K N 1.012 121.478 120.400 0.109 0.000 2.259 311 K HA 0.478 4.797 4.320 -0.000 0.000 0.249 311 K C -0.496 176.141 176.600 0.062 0.000 0.942 311 K CA -1.192 55.144 56.287 0.081 0.000 0.816 311 K CB 1.862 34.415 32.500 0.087 0.000 1.155 311 K HN 0.150 nan 8.250 nan 0.000 0.428 312 V N 2.115 122.053 119.914 0.040 0.000 2.686 312 V HA 0.121 4.241 4.120 -0.000 0.000 0.295 312 V C 0.746 176.859 176.094 0.030 0.000 1.055 312 V CA -0.134 62.178 62.300 0.020 0.000 1.050 312 V CB 0.995 32.822 31.823 0.006 0.000 0.984 312 V HN 1.032 nan 8.190 nan 0.000 0.482 313 T N 1.522 116.092 114.554 0.027 0.000 2.804 313 T HA 0.366 4.716 4.350 -0.000 0.000 0.272 313 T C 0.589 175.308 174.700 0.032 0.000 0.986 313 T CA -0.305 61.813 62.100 0.030 0.000 0.999 313 T CB 1.582 70.468 68.868 0.029 0.000 1.307 313 T HN 0.380 nan 8.240 nan 0.000 0.586 314 Q N -0.031 119.789 119.800 0.033 0.000 2.137 314 Q HA 0.083 4.423 4.340 -0.000 0.000 0.198 314 Q C 2.075 178.104 176.000 0.048 0.000 0.960 314 Q CA 1.868 57.694 55.803 0.039 0.000 0.847 314 Q CB -0.375 28.383 28.738 0.034 0.000 0.915 314 Q HN 0.850 nan 8.270 nan 0.000 0.448 315 E N -0.465 119.760 120.200 0.042 0.000 2.204 315 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 315 E C 0.874 177.516 176.600 0.070 0.000 0.989 315 E CA 1.230 57.662 56.400 0.053 0.000 0.824 315 E CB 0.101 29.821 29.700 0.035 0.000 0.756 315 E HN 0.420 nan 8.360 nan 0.000 0.477 316 D N -0.350 120.077 120.400 0.044 0.000 2.183 316 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 316 D C 1.919 178.277 176.300 0.095 0.000 0.969 316 D CA 0.596 54.617 54.000 0.034 0.000 0.842 316 D CB 0.194 40.988 40.800 -0.011 0.000 0.957 316 D HN 0.123 nan 8.370 nan 0.000 0.484 317 V N 1.257 121.222 119.914 0.085 0.000 2.323 317 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 317 V C 1.882 178.052 176.094 0.126 0.000 1.041 317 V CA 1.530 63.891 62.300 0.101 0.000 1.025 317 V CB -0.387 31.481 31.823 0.074 0.000 0.656 317 V HN -0.024 nan 8.190 nan 0.000 0.451 318 D N -0.816 119.650 120.400 0.111 0.000 2.103 318 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 318 D C 1.920 178.293 176.300 0.121 0.000 0.997 318 D CA 2.039 56.099 54.000 0.099 0.000 0.833 318 D CB -0.398 40.453 40.800 0.086 0.000 0.961 318 D HN 0.546 nan 8.370 nan 0.000 0.447 319 Y N 0.464 120.782 120.300 0.030 0.000 2.040 319 Y HA -0.275 4.275 4.550 -0.000 0.000 0.275 319 Y C 2.089 178.018 175.900 0.048 0.000 1.171 319 Y CA 1.394 59.510 58.100 0.026 0.000 1.123 319 Y CB -0.410 38.057 38.460 0.012 0.000 0.963 319 Y HN -0.026 nan 8.280 nan 0.000 0.493 320 L N 0.001 121.408 121.223 0.307 0.000 2.046 320 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 320 L C 2.335 179.296 176.870 0.151 0.000 1.077 320 L CA 1.539 56.529 54.840 0.250 0.000 0.747 320 L CB -0.927 41.329 42.059 0.327 0.000 0.896 320 L HN 0.368 nan 8.230 nan 0.000 0.432 321 L N -1.068 120.236 121.223 0.136 0.000 2.046 321 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 321 L C 2.033 178.917 176.870 0.023 0.000 1.077 321 L CA 1.300 56.197 54.840 0.095 0.000 0.747 321 L CB -0.702 41.412 42.059 0.093 0.000 0.896 321 L HN 0.219 nan 8.230 nan 0.000 0.432 322 D N -0.545 119.844 120.400 -0.017 0.000 2.221 322 D HA -0.156 4.483 4.640 -0.000 0.000 0.204 322 D C 2.138 178.392 176.300 -0.076 0.000 0.982 322 D CA 0.870 54.836 54.000 -0.056 0.000 0.857 322 D CB 0.002 40.740 40.800 -0.104 0.000 0.934 322 D HN 0.091 nan 8.370 nan 0.000 0.475 323 V N 0.036 119.887 119.914 -0.104 0.000 2.379 323 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 323 V C 2.048 178.149 176.094 0.012 0.000 1.035 323 V CA 0.811 63.064 62.300 -0.077 0.000 1.035 323 V CB -0.186 31.594 31.823 -0.072 0.000 0.673 323 V HN 0.111 nan 8.190 nan 0.000 0.457 324 I N 0.910 121.489 120.570 0.015 0.000 2.493 324 I HA -0.135 4.034 4.170 -0.000 0.000 0.254 324 I C 2.086 178.236 176.117 0.055 0.000 1.160 324 I CA 1.229 62.532 61.300 0.005 0.000 1.445 324 I CB -0.622 37.220 38.000 -0.262 0.000 1.086 324 I HN 0.262 nan 8.210 nan 0.000 0.433 325 N N -0.808 117.903 118.700 0.019 0.000 2.409 325 N HA -0.171 4.568 4.740 -0.000 0.000 0.179 325 N C 1.901 177.405 175.510 -0.011 0.000 1.032 325 N CA 0.862 53.919 53.050 0.013 0.000 0.898 325 N CB -0.299 38.186 38.487 -0.002 0.000 0.971 325 N HN 0.451 nan 8.380 nan 0.000 0.441 326 H N 0.595 119.593 119.070 -0.120 0.000 2.415 326 H HA 0.124 4.680 4.556 -0.000 0.000 0.297 326 H C 1.751 176.921 175.328 -0.264 0.000 1.048 326 H CA 1.016 56.961 56.048 -0.172 0.000 1.365 326 H CB 0.449 30.106 29.762 -0.175 0.000 1.421 326 H HN -0.056 nan 8.280 nan 0.000 0.533 327 R N -0.041 120.370 120.500 -0.147 0.000 2.189 327 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 327 R C -0.383 175.479 176.300 -0.730 0.000 1.074 327 R CA 0.809 56.581 56.100 -0.546 0.000 0.991 327 R CB -0.194 29.498 30.300 -1.012 0.000 0.883 327 R HN 0.218 nan 8.270 nan 0.000 0.457 328 Y N -0.125 120.077 120.300 -0.165 0.000 2.609 328 Y HA 0.324 4.874 4.550 -0.000 0.000 0.350 328 Y C -1.801 174.027 175.900 -0.120 0.000 1.050 328 Y CA -2.407 55.637 58.100 -0.093 0.000 1.290 328 Y CB 2.067 40.512 38.460 -0.026 0.000 1.094 328 Y HN 0.030 nan 8.280 nan 0.000 0.583 329 P HA -0.102 nan 4.420 nan 0.000 0.226 329 P C 0.746 177.945 177.300 -0.169 0.000 1.153 329 P CA 1.152 64.177 63.100 -0.125 0.000 0.777 329 P CB 0.702 32.303 31.700 -0.165 0.000 0.794 330 E N -0.496 119.546 120.200 -0.263 0.000 2.479 330 E HA 0.202 4.552 4.350 -0.000 0.000 0.193 330 E C 1.891 178.104 176.600 -0.645 0.000 1.049 330 E CA 0.141 56.201 56.400 -0.566 0.000 0.870 330 E CB -0.538 28.581 29.700 -0.968 0.000 0.944 330 E HN 0.134 nan 8.360 nan 0.000 0.492 331 A N 0.701 123.391 122.820 -0.218 0.000 1.903 331 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 331 A C 0.310 177.902 177.584 0.014 0.000 1.185 331 A CA 0.579 52.644 52.037 0.046 0.000 0.628 331 A CB -0.342 18.752 19.000 0.157 0.000 0.830 331 A HN 0.315 nan 8.150 nan 0.000 0.446 332 N N -0.413 118.275 118.700 -0.020 0.000 2.641 332 N HA -0.117 4.622 4.740 -0.000 0.000 0.267 332 N C -0.859 174.666 175.510 0.024 0.000 1.087 332 N CA 0.731 53.776 53.050 -0.010 0.000 0.731 332 N CB -1.077 37.395 38.487 -0.025 0.000 0.886 332 N HN 0.365 nan 8.380 nan 0.000 0.547 333 I N 0.428 121.018 120.570 0.033 0.000 2.353 333 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 333 I C 1.361 177.517 176.117 0.064 0.000 0.992 333 I CA -0.250 61.086 61.300 0.059 0.000 1.268 333 I CB 0.807 38.847 38.000 0.066 0.000 1.387 333 I HN 0.435 nan 8.210 nan 0.000 0.478 334 T N 2.605 117.202 114.554 0.072 0.000 2.883 334 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 334 T C 1.132 175.881 174.700 0.083 0.000 1.041 334 T CA -0.776 61.365 62.100 0.067 0.000 1.007 334 T CB 1.533 70.431 68.868 0.050 0.000 1.220 334 T HN 0.478 nan 8.240 nan 0.000 0.552 335 L N 0.552 121.818 121.223 0.072 0.000 2.129 335 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 335 L C 2.705 179.617 176.870 0.069 0.000 1.087 335 L CA 1.961 56.844 54.840 0.072 0.000 0.757 335 L CB -0.883 41.211 42.059 0.057 0.000 0.896 335 L HN 0.954 nan 8.230 nan 0.000 0.434 336 A N -1.011 121.846 122.820 0.062 0.000 2.172 336 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 336 A C 1.639 179.263 177.584 0.067 0.000 1.154 336 A CA 1.563 53.634 52.037 0.057 0.000 0.701 336 A CB -0.372 18.657 19.000 0.048 0.000 0.789 336 A HN 0.547 nan 8.150 nan 0.000 0.465 337 D N -0.760 119.690 120.400 0.083 0.000 2.354 337 D HA 0.117 4.756 4.640 -0.000 0.000 0.209 337 D C -0.165 176.201 176.300 0.109 0.000 1.015 337 D CA 0.098 54.156 54.000 0.096 0.000 0.867 337 D CB 0.168 41.034 40.800 0.111 0.000 0.933 337 D HN 0.329 nan 8.370 nan 0.000 0.520 338 I N 1.943 122.575 120.570 0.104 0.000 2.471 338 I HA -0.037 4.132 4.170 -0.000 0.000 0.286 338 I C 1.708 177.869 176.117 0.073 0.000 1.079 338 I CA 0.204 61.560 61.300 0.094 0.000 1.398 338 I CB 1.047 39.091 38.000 0.074 0.000 1.403 338 I HN -0.030 nan 8.210 nan 0.000 0.530 339 E N 5.487 125.733 120.200 0.075 0.000 2.447 339 E HA 0.512 4.862 4.350 -0.000 0.000 0.204 339 E C 0.254 176.885 176.600 0.053 0.000 0.977 339 E CA -0.061 56.379 56.400 0.066 0.000 0.950 339 E CB 0.569 30.316 29.700 0.079 0.000 0.975 339 E HN 0.573 nan 8.360 nan 0.000 0.496 340 A N 0.521 123.369 122.820 0.047 0.000 2.602 340 A HA 0.734 5.053 4.320 -0.000 0.000 0.290 340 A C -0.818 176.786 177.584 0.032 0.000 1.114 340 A CA -0.160 51.899 52.037 0.037 0.000 0.683 340 A CB 1.713 20.724 19.000 0.017 0.000 1.281 340 A HN 0.403 nan 8.150 nan 0.000 0.416 341 S N -1.494 114.252 115.700 0.077 0.000 2.656 341 S HA 0.818 5.288 4.470 -0.000 0.000 0.265 341 S C -1.350 173.410 174.600 0.266 0.000 1.132 341 S CA 0.027 58.261 58.200 0.056 0.000 0.819 341 S CB 0.523 63.710 63.200 -0.022 0.000 1.119 341 S HN 2.524 nan 8.310 nan 0.000 0.476 342 W N -0.530 120.748 121.300 -0.037 0.000 3.189 342 W HA 0.798 5.458 4.660 -0.000 0.000 0.314 342 W C -1.815 174.713 176.519 0.015 0.000 1.204 342 W CA -0.403 56.922 57.345 -0.033 0.000 1.171 342 W CB 0.406 29.816 29.460 -0.083 0.000 1.394 342 W HN 1.344 nan 8.180 nan 0.000 0.568 343 A N 1.576 124.561 122.820 0.274 0.000 2.454 343 A HA 1.023 5.343 4.320 -0.000 0.000 0.302 343 A C -0.506 177.171 177.584 0.156 0.000 1.079 343 A CA -0.377 51.734 52.037 0.123 0.000 0.731 343 A CB 1.544 20.551 19.000 0.012 0.000 1.299 343 A HN 2.025 nan 8.150 nan 0.000 0.413 344 G N -0.390 108.447 108.800 0.062 0.000 2.690 344 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 344 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 344 G C -1.609 173.203 174.900 -0.146 0.000 1.403 344 G CA -0.645 44.455 45.100 -0.000 0.000 0.864 344 G HN 0.714 nan 8.290 nan 0.000 0.480 345 L N 0.646 121.736 121.223 -0.221 0.000 2.341 345 L HA 0.557 4.896 4.340 -0.000 0.000 0.278 345 L C 0.228 177.000 176.870 -0.163 0.000 1.005 345 L CA -0.894 53.755 54.840 -0.319 0.000 0.818 345 L CB 2.121 43.818 42.059 -0.604 0.000 1.259 345 L HN 0.374 nan 8.230 nan 0.000 0.418 346 R N 3.777 124.217 120.500 -0.100 0.000 2.265 346 R HA 0.263 4.603 4.340 -0.000 0.000 0.314 346 R C -2.258 174.038 176.300 -0.008 0.000 1.053 346 R CA -1.552 54.557 56.100 0.016 0.000 0.931 346 R CB 0.768 31.093 30.300 0.041 0.000 1.024 346 R HN 0.324 nan 8.270 nan 0.000 0.457 347 P HA 0.108 nan 4.420 nan 0.000 0.247 347 P C -0.827 176.518 177.300 0.075 0.000 1.756 347 P CA 0.143 63.274 63.100 0.052 0.000 1.117 347 P CB 0.298 32.049 31.700 0.084 0.000 1.869 348 L N 3.270 124.514 121.223 0.035 0.000 2.325 348 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 348 L C 0.799 177.688 176.870 0.030 0.000 1.023 348 L CA -1.285 53.571 54.840 0.026 0.000 0.811 348 L CB 1.596 43.640 42.059 -0.024 0.000 1.249 348 L HN 0.104 nan 8.230 nan 0.000 0.431 349 L N 2.373 123.617 121.223 0.035 0.000 2.399 349 L HA 0.291 4.631 4.340 -0.000 0.000 0.266 349 L C -0.123 176.761 176.870 0.022 0.000 1.114 349 L CA -0.869 53.992 54.840 0.035 0.000 0.804 349 L CB 1.165 43.248 42.059 0.040 0.000 1.146 349 L HN 0.364 nan 8.230 nan 0.000 0.451 350 I N 2.512 123.096 120.570 0.023 0.000 2.752 350 I HA 0.083 4.253 4.170 -0.000 0.000 0.286 350 I C 1.046 177.170 176.117 0.013 0.000 1.180 350 I CA 1.445 62.755 61.300 0.016 0.000 1.404 350 I CB -0.100 37.911 38.000 0.018 0.000 1.389 350 I HN 0.864 nan 8.210 nan 0.000 0.549 351 G N 4.283 113.086 108.800 0.006 0.000 3.180 351 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.197 351 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.197 351 G C 0.167 175.066 174.900 -0.001 0.000 1.149 351 G CA -0.487 44.616 45.100 0.005 0.000 0.847 351 G HN 0.555 nan 8.290 nan 0.000 0.469 352 N N 0.858 119.556 118.700 -0.004 0.000 2.463 352 N HA 0.693 5.432 4.740 -0.000 0.000 0.270 352 N C -0.069 175.410 175.510 -0.052 0.000 1.205 352 N CA 0.383 53.422 53.050 -0.018 0.000 0.974 352 N CB 1.487 39.968 38.487 -0.009 0.000 1.197 352 N HN 0.347 nan 8.380 nan 0.000 0.504 353 S N -1.526 114.124 115.700 -0.082 0.000 2.745 353 S HA 0.561 5.031 4.470 -0.000 0.000 0.306 353 S C 1.314 175.771 174.600 -0.238 0.000 1.137 353 S CA -0.647 57.480 58.200 -0.121 0.000 0.900 353 S CB 1.435 64.586 63.200 -0.080 0.000 1.176 353 S HN 0.680 nan 8.310 nan 0.000 0.520 354 G N 1.070 109.726 108.800 -0.240 0.000 2.421 354 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 354 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 354 G C 1.359 176.103 174.900 -0.261 0.000 1.143 354 G CA 0.923 45.810 45.100 -0.355 0.000 0.784 354 G HN 0.733 nan 8.290 nan 0.000 0.541 355 S N 0.992 116.618 115.700 -0.123 0.000 2.515 355 S HA -0.047 4.422 4.470 -0.000 0.000 0.231 355 S C 1.270 175.872 174.600 0.003 0.000 0.987 355 S CA 1.192 59.369 58.200 -0.038 0.000 0.936 355 S CB -0.081 63.100 63.200 -0.032 0.000 0.766 355 S HN 0.255 nan 8.310 nan 0.000 0.528 356 D N 0.474 120.855 120.400 -0.033 0.000 2.378 356 D HA 0.070 4.710 4.640 -0.000 0.000 0.227 356 D C 0.982 177.433 176.300 0.252 0.000 1.012 356 D CA 0.489 54.544 54.000 0.092 0.000 0.905 356 D CB -0.432 40.393 40.800 0.042 0.000 0.895 356 D HN 0.625 nan 8.370 nan 0.000 0.532 357 Y N 0.333 120.726 120.300 0.154 0.000 2.286 357 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 357 Y C 1.326 177.371 175.900 0.241 0.000 1.124 357 Y CA 0.228 58.436 58.100 0.180 0.000 1.178 357 Y CB 0.436 38.984 38.460 0.147 0.000 1.010 357 Y HN -0.030 nan 8.280 nan 0.000 0.536 358 N N -0.854 118.047 118.700 0.334 0.000 2.184 358 N HA 0.228 4.968 4.740 -0.000 0.000 0.234 358 N C -0.058 175.250 175.510 -0.336 0.000 1.282 358 N CA 0.817 53.997 53.050 0.216 0.000 0.877 358 N CB 1.678 40.388 38.487 0.372 0.000 1.184 358 N HN 0.317 nan 8.380 nan 0.000 0.510 359 G N -0.083 108.425 108.800 -0.487 0.000 2.619 359 G HA2 0.394 4.354 3.960 -0.000 0.000 0.686 359 G HA3 0.394 4.354 3.960 -0.000 0.000 0.686 359 G C 0.020 174.767 174.900 -0.254 0.000 1.256 359 G CA -0.158 44.453 45.100 -0.814 0.000 0.826 359 G HN 0.711 nan 8.290 nan 0.000 0.619 410 S N 0.783 116.486 115.700 0.005 0.000 2.608 410 S HA 0.410 4.880 4.470 -0.000 0.000 0.285 410 S C -1.284 173.327 174.600 0.019 0.000 1.108 410 S CA -0.791 57.412 58.200 0.005 0.000 0.858 410 S CB 1.204 64.409 63.200 0.008 0.000 1.077 410 S HN 0.360 nan 8.310 nan 0.000 0.450 411 R N 1.587 122.098 120.500 0.019 0.000 2.483 411 R HA 0.309 4.649 4.340 -0.000 0.000 0.329 411 R C 1.398 177.738 176.300 0.067 0.000 0.961 411 R CA 1.784 57.905 56.100 0.035 0.000 1.041 411 R CB -0.579 29.740 30.300 0.031 0.000 0.930 411 R HN 1.460 nan 8.270 nan 0.000 0.413 412 G N 2.270 111.108 108.800 0.063 0.000 2.143 412 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 412 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 412 G C -0.138 174.808 174.900 0.077 0.000 0.981 412 G CA 0.427 45.575 45.100 0.080 0.000 0.665 412 G HN 0.733 nan 8.290 nan 0.000 0.528 413 S N -0.980 114.756 115.700 0.060 0.000 2.599 413 S HA 0.922 5.391 4.470 -0.000 0.000 0.294 413 S C -0.349 174.276 174.600 0.043 0.000 1.094 413 S CA 0.553 58.787 58.200 0.057 0.000 0.931 413 S CB 2.785 66.018 63.200 0.055 0.000 1.093 413 S HN 1.900 nan 8.310 nan 0.000 0.488 414 S N 0.561 116.287 115.700 0.043 0.000 2.579 414 S HA 0.761 5.230 4.470 -0.000 0.000 0.272 414 S C -1.474 173.147 174.600 0.036 0.000 1.141 414 S CA -0.858 57.363 58.200 0.035 0.000 0.843 414 S CB 1.414 64.635 63.200 0.034 0.000 1.122 414 S HN 1.406 nan 8.310 nan 0.000 0.468 415 L N 1.347 122.587 121.223 0.029 0.000 2.462 415 L HA 0.573 4.912 4.340 -0.000 0.000 0.255 415 L C -0.823 176.061 176.870 0.024 0.000 1.076 415 L CA -0.027 54.830 54.840 0.027 0.000 0.920 415 L CB 0.632 42.704 42.059 0.022 0.000 1.214 415 L HN 0.868 nan 8.230 nan 0.000 0.472 416 E N 2.757 122.973 120.200 0.026 0.000 2.222 416 E HA 0.511 4.860 4.350 -0.000 0.000 0.267 416 E C -0.869 175.743 176.600 0.020 0.000 0.963 416 E CA -0.993 55.420 56.400 0.022 0.000 0.837 416 E CB 2.250 31.964 29.700 0.024 0.000 1.183 416 E HN 0.355 nan 8.360 nan 0.000 0.403 417 R N 2.003 122.511 120.500 0.014 0.000 2.360 417 R HA 0.118 4.458 4.340 -0.000 0.000 0.318 417 R C -0.354 175.949 176.300 0.005 0.000 0.950 417 R CA -0.486 55.619 56.100 0.008 0.000 0.837 417 R CB 0.756 31.061 30.300 0.008 0.000 1.165 417 R HN 0.465 nan 8.270 nan 0.000 0.458 418 E N 4.118 124.317 120.200 -0.002 0.000 2.425 418 E HA 0.003 4.353 4.350 -0.000 0.000 0.258 418 E C -1.760 174.836 176.600 -0.008 0.000 1.151 418 E CA -1.535 54.862 56.400 -0.005 0.000 0.958 418 E CB 0.628 30.317 29.700 -0.017 0.000 0.968 418 E HN 0.479 nan 8.360 nan 0.000 0.451 419 P HA -0.134 nan 4.420 nan 0.000 0.220 419 P C 0.526 177.825 177.300 -0.001 0.000 1.148 419 P CA 1.226 64.329 63.100 0.004 0.000 0.803 419 P CB 0.157 31.864 31.700 0.011 0.000 0.782 420 D N -1.741 118.649 120.400 -0.016 0.000 2.317 420 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 420 D C 1.393 177.657 176.300 -0.059 0.000 0.966 420 D CA 1.064 55.046 54.000 -0.031 0.000 0.876 420 D CB -0.954 39.805 40.800 -0.068 0.000 0.927 420 D HN 0.190 nan 8.370 nan 0.000 0.519 421 G N -0.510 108.259 108.800 -0.052 0.000 2.138 421 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.193 421 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.193 421 G C -0.370 174.490 174.900 -0.067 0.000 0.998 421 G CA -0.066 45.009 45.100 -0.042 0.000 0.668 421 G HN 0.447 nan 8.290 nan 0.000 0.516 422 L N 1.307 122.473 121.223 -0.095 0.000 2.276 422 L HA 0.811 5.151 4.340 -0.000 0.000 0.286 422 L C 0.095 176.948 176.870 -0.030 0.000 1.061 422 L CA -1.086 53.697 54.840 -0.095 0.000 0.807 422 L CB 0.812 42.774 42.059 -0.161 0.000 1.177 422 L HN 0.033 nan 8.230 nan 0.000 0.429 423 L N 4.817 126.036 121.223 -0.007 0.000 2.326 423 L HA 0.548 4.887 4.340 -0.000 0.000 0.278 423 L C 0.258 177.147 176.870 0.033 0.000 1.092 423 L CA 0.363 55.212 54.840 0.013 0.000 0.810 423 L CB 1.396 43.464 42.059 0.015 0.000 1.153 423 L HN 0.641 nan 8.230 nan 0.000 0.439 424 T N 4.021 118.598 114.554 0.038 0.000 2.881 424 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 424 T C -1.040 173.692 174.700 0.054 0.000 0.990 424 T CA -0.300 61.834 62.100 0.055 0.000 0.976 424 T CB 1.330 70.234 68.868 0.060 0.000 0.970 424 T HN 0.291 nan 8.240 nan 0.000 0.438 425 L N 4.707 125.967 121.223 0.063 0.000 2.324 425 L HA 0.680 5.020 4.340 -0.000 0.000 0.274 425 L C 0.045 176.960 176.870 0.075 0.000 1.012 425 L CA -0.070 54.806 54.840 0.061 0.000 0.859 425 L CB 0.358 42.451 42.059 0.057 0.000 1.224 425 L HN 0.728 nan 8.230 nan 0.000 0.429 426 S N 2.565 118.309 115.700 0.072 0.000 2.715 426 S HA 1.011 5.481 4.470 -0.000 0.000 0.307 426 S C 0.420 175.068 174.600 0.081 0.000 1.119 426 S CA -0.154 58.096 58.200 0.083 0.000 0.937 426 S CB 1.433 64.683 63.200 0.083 0.000 1.150 426 S HN 1.591 nan 8.310 nan 0.000 0.521 427 G N 0.327 109.182 108.800 0.091 0.000 2.539 427 G HA2 0.290 4.249 3.960 -0.000 0.000 0.256 427 G HA3 0.290 4.249 3.960 -0.000 0.000 0.256 427 G C 0.873 175.839 174.900 0.110 0.000 1.233 427 G CA 0.405 45.565 45.100 0.099 0.000 0.936 427 G HN 2.723 nan 8.290 nan 0.000 0.571 428 G N -0.783 108.089 108.800 0.120 0.000 2.645 428 G HA2 0.379 4.339 3.960 -0.000 0.000 0.239 428 G HA3 0.379 4.339 3.960 -0.000 0.000 0.239 428 G C -0.110 174.862 174.900 0.121 0.000 1.331 428 G CA 1.467 46.634 45.100 0.111 0.000 0.890 428 G HN 2.571 nan 8.290 nan 0.000 0.572 429 K N -1.577 118.852 120.400 0.050 0.000 2.562 429 K HA 0.580 4.899 4.320 -0.000 0.000 0.267 429 K C 1.073 177.656 176.600 -0.028 0.000 0.938 429 K CA -0.338 55.916 56.287 -0.054 0.000 0.840 429 K CB 1.640 34.010 32.500 -0.217 0.000 1.390 429 K HN 0.999 nan 8.250 nan 0.000 0.428 430 I N 1.800 122.340 120.570 -0.050 0.000 2.181 430 I HA -0.379 3.791 4.170 -0.000 0.000 0.247 430 I C 1.979 178.139 176.117 0.072 0.000 1.081 430 I CA 2.886 64.190 61.300 0.007 0.000 1.340 430 I CB 0.037 38.006 38.000 -0.052 0.000 1.036 430 I HN 0.978 nan 8.210 nan 0.000 0.417 431 T N -2.491 112.067 114.554 0.007 0.000 2.897 431 T HA -0.154 4.195 4.350 -0.000 0.000 0.271 431 T C 1.183 175.895 174.700 0.020 0.000 1.084 431 T CA 1.411 63.524 62.100 0.021 0.000 1.123 431 T CB -0.409 68.449 68.868 -0.018 0.000 0.865 431 T HN 0.375 nan 8.240 nan 0.000 0.496 432 D N 0.633 121.043 120.400 0.015 0.000 2.388 432 D HA 0.183 4.823 4.640 -0.000 0.000 0.221 432 D C 1.195 177.468 176.300 -0.046 0.000 1.133 432 D CA -0.302 53.678 54.000 -0.034 0.000 0.831 432 D CB -0.196 40.592 40.800 -0.020 0.000 0.962 432 D HN 0.650 nan 8.370 nan 0.000 0.502 433 Y N 1.115 121.391 120.300 -0.040 0.000 2.081 433 Y HA -0.220 4.330 4.550 -0.000 0.000 0.280 433 Y C 2.219 178.103 175.900 -0.027 0.000 1.163 433 Y CA 1.471 59.553 58.100 -0.030 0.000 1.135 433 Y CB -0.378 38.060 38.460 -0.037 0.000 0.970 433 Y HN -0.158 nan 8.280 nan 0.000 0.498 434 R N 1.171 120.891 120.500 -1.299 0.000 2.081 434 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 434 R C 2.429 178.511 176.300 -0.363 0.000 1.131 434 R CA 2.038 57.608 56.100 -0.885 0.000 0.960 434 R CB -0.360 29.397 30.300 -0.906 0.000 0.856 434 R HN 0.545 nan 8.270 nan 0.000 0.436 435 K N 0.110 120.337 120.400 -0.288 0.000 2.097 435 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 435 K C 2.147 178.688 176.600 -0.098 0.000 1.050 435 K CA 1.530 57.723 56.287 -0.157 0.000 0.938 435 K CB 0.021 32.446 32.500 -0.126 0.000 0.718 435 K HN 0.209 nan 8.250 nan 0.000 0.442 436 M N -0.262 119.292 119.600 -0.077 0.000 2.254 436 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 436 M C 2.285 178.574 176.300 -0.018 0.000 1.066 436 M CA 1.277 56.562 55.300 -0.025 0.000 1.123 436 M CB -0.098 32.510 32.600 0.012 0.000 1.388 436 M HN 0.203 nan 8.290 nan 0.000 0.425 437 A N 0.286 123.088 122.820 -0.030 0.000 1.968 437 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 437 A C 2.017 179.583 177.584 -0.030 0.000 1.169 437 A CA 1.596 53.625 52.037 -0.013 0.000 0.638 437 A CB -0.665 18.337 19.000 0.002 0.000 0.812 437 A HN 0.562 nan 8.150 nan 0.000 0.446 438 E N -0.263 119.905 120.200 -0.054 0.000 2.153 438 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 438 E C 1.829 178.407 176.600 -0.036 0.000 0.988 438 E CA 1.006 57.374 56.400 -0.052 0.000 0.811 438 E CB -0.342 29.318 29.700 -0.067 0.000 0.746 438 E HN 0.506 nan 8.360 nan 0.000 0.466 439 G N -0.123 108.659 108.800 -0.030 0.000 2.712 439 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.212 439 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.212 439 G C 1.402 176.297 174.900 -0.010 0.000 1.142 439 G CA 0.516 45.605 45.100 -0.019 0.000 0.789 439 G HN 0.355 nan 8.290 nan 0.000 0.535 440 A N 0.594 123.409 122.820 -0.008 0.000 1.903 440 A HA 0.287 4.607 4.320 -0.000 0.000 0.213 440 A C 2.089 179.670 177.584 -0.005 0.000 1.185 440 A CA 0.445 52.482 52.037 0.001 0.000 0.628 440 A CB -0.256 18.750 19.000 0.009 0.000 0.830 440 A HN 0.230 nan 8.150 nan 0.000 0.446 441 L N -0.212 121.003 121.223 -0.014 0.000 2.450 441 L HA -0.046 4.294 4.340 -0.000 0.000 0.224 441 L C 2.389 179.248 176.870 -0.019 0.000 1.149 441 L CA 1.307 56.135 54.840 -0.020 0.000 0.816 441 L CB -0.993 41.047 42.059 -0.030 0.000 0.932 441 L HN 0.506 nan 8.230 nan 0.000 0.449 442 R N -0.163 120.328 120.500 -0.015 0.000 2.066 442 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 442 R C 1.851 178.148 176.300 -0.005 0.000 1.122 442 R CA 0.532 56.624 56.100 -0.013 0.000 0.974 442 R CB -0.046 30.246 30.300 -0.013 0.000 0.871 442 R HN 0.175 nan 8.270 nan 0.000 0.435 443 L N 1.042 122.264 121.223 -0.002 0.000 2.675 443 L HA 0.113 4.452 4.340 -0.000 0.000 0.239 443 L C 1.055 177.929 176.870 0.006 0.000 1.151 443 L CA 0.945 55.787 54.840 0.004 0.000 0.905 443 L CB 0.213 42.276 42.059 0.007 0.000 1.057 443 L HN 0.230 nan 8.230 nan 0.000 0.435 444 I N -2.224 118.346 120.570 0.000 0.000 3.812 444 I HA 0.055 4.225 4.170 -0.000 0.000 0.292 444 I C 2.078 178.193 176.117 -0.004 0.000 1.206 444 I CA -0.054 61.245 61.300 -0.003 0.000 1.370 444 I CB 0.056 38.050 38.000 -0.011 0.000 1.328 444 I HN 0.041 nan 8.210 nan 0.000 0.453 445 R N 0.707 121.202 120.500 -0.007 0.000 2.189 445 R HA -0.145 4.195 4.340 -0.000 0.000 0.218 445 R C 2.054 178.357 176.300 0.006 0.000 1.074 445 R CA 0.995 57.091 56.100 -0.007 0.000 0.991 445 R CB -0.063 30.228 30.300 -0.015 0.000 0.883 445 R HN 0.452 nan 8.270 nan 0.000 0.457 446 Q N 0.269 120.075 119.800 0.009 0.000 2.297 446 Q HA -0.052 4.287 4.340 -0.000 0.000 0.203 446 Q C 1.621 177.642 176.000 0.034 0.000 0.931 446 Q CA 0.524 56.337 55.803 0.017 0.000 0.885 446 Q CB 0.285 29.030 28.738 0.011 0.000 0.991 446 Q HN 0.153 nan 8.270 nan 0.000 0.498 447 L N 0.840 122.086 121.223 0.038 0.000 2.313 447 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 447 L C 1.853 178.795 176.870 0.121 0.000 1.119 447 L CA 1.110 55.991 54.840 0.067 0.000 0.809 447 L CB -0.150 41.940 42.059 0.052 0.000 0.933 447 L HN 0.281 nan 8.230 nan 0.000 0.449 448 L N -1.718 119.557 121.223 0.085 0.000 2.492 448 L HA -0.094 4.245 4.340 -0.000 0.000 0.223 448 L C 2.080 179.047 176.870 0.162 0.000 1.132 448 L CA 0.616 55.522 54.840 0.110 0.000 0.850 448 L CB -0.193 41.877 42.059 0.017 0.000 0.966 448 L HN 0.226 nan 8.230 nan 0.000 0.454 449 K N -0.183 120.280 120.400 0.105 0.000 2.216 449 K HA -0.044 4.275 4.320 -0.000 0.000 0.207 449 K C 1.675 178.309 176.600 0.057 0.000 1.041 449 K CA 0.157 56.490 56.287 0.076 0.000 0.966 449 K CB 0.102 32.626 32.500 0.040 0.000 0.955 449 K HN 0.041 nan 8.250 nan 0.000 0.468 450 E N 1.246 121.472 120.200 0.045 0.000 2.455 450 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 450 E C 0.642 177.238 176.600 -0.006 0.000 1.045 450 E CA 1.117 57.528 56.400 0.017 0.000 0.872 450 E CB 0.253 29.964 29.700 0.019 0.000 0.792 450 E HN 0.296 nan 8.360 nan 0.000 0.542 451 E N -2.241 117.967 120.200 0.013 0.000 2.535 451 E HA 0.037 4.386 4.350 -0.000 0.000 0.216 451 E C 0.230 176.553 176.600 -0.462 0.000 0.845 451 E CA 0.044 56.349 56.400 -0.159 0.000 1.306 451 E CB 0.560 30.232 29.700 -0.047 0.000 1.291 451 E HN 0.235 nan 8.360 nan 0.000 0.635 452 Y N -0.689 119.611 120.300 -0.000 0.000 2.438 452 Y HA 0.298 4.848 4.550 -0.000 0.000 0.274 452 Y C 1.213 177.113 175.900 0.000 0.000 1.085 452 Y CA 0.205 58.306 58.100 0.001 0.000 1.199 452 Y CB 1.517 39.979 38.460 0.002 0.000 1.317 452 Y HN 0.069 nan 8.280 nan 0.000 0.545 453 G N 1.590 110.468 108.800 0.130 0.000 2.225 453 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 453 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 453 G C -0.291 174.650 174.900 0.069 0.000 1.060 453 G CA 0.012 45.156 45.100 0.073 0.000 0.833 453 G HN 0.121 nan 8.290 nan 0.000 0.498 454 I N 0.379 120.996 120.570 0.078 0.000 2.395 454 I HA 0.243 4.412 4.170 -0.000 0.000 0.289 454 I C 0.510 176.641 176.117 0.023 0.000 1.023 454 I CA -0.834 60.493 61.300 0.045 0.000 1.350 454 I CB 1.222 39.239 38.000 0.030 0.000 1.409 454 I HN 0.039 nan 8.210 nan 0.000 0.507 455 E N 5.231 125.438 120.200 0.013 0.000 1.802 455 E HA 0.093 4.443 4.350 -0.000 0.000 0.265 455 E C 0.104 176.700 176.600 -0.008 0.000 1.168 455 E CA -0.163 56.238 56.400 0.003 0.000 1.033 455 E CB 0.000 29.701 29.700 0.001 0.000 1.095 455 E HN 0.553 nan 8.360 nan 0.000 0.436 456 T N -0.071 114.477 114.554 -0.010 0.000 2.884 456 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 456 T C 0.539 175.222 174.700 -0.029 0.000 0.998 456 T CA -0.677 61.410 62.100 -0.022 0.000 1.124 456 T CB 2.007 70.862 68.868 -0.022 0.000 0.931 456 T HN 0.149 nan 8.240 nan 0.000 0.531 457 K N 0.903 121.279 120.400 -0.040 0.000 2.140 457 K HA 0.231 4.551 4.320 -0.000 0.000 0.237 457 K C -0.121 176.447 176.600 -0.054 0.000 1.045 457 K CA -0.564 55.695 56.287 -0.048 0.000 0.896 457 K CB 0.472 32.936 32.500 -0.060 0.000 1.122 457 K HN 0.628 nan 8.250 nan 0.000 0.503 458 E N 1.109 121.274 120.200 -0.059 0.000 2.248 458 E HA 0.327 4.677 4.350 -0.000 0.000 0.267 458 E C -0.761 175.791 176.600 -0.079 0.000 0.877 458 E CA -0.548 55.816 56.400 -0.061 0.000 0.759 458 E CB 1.567 31.240 29.700 -0.045 0.000 1.182 458 E HN 0.549 nan 8.360 nan 0.000 0.418 459 I N -1.527 118.989 120.570 -0.091 0.000 3.516 459 I HA 0.556 4.726 4.170 -0.000 0.000 0.307 459 I C -0.617 175.449 176.117 -0.084 0.000 1.157 459 I CA -1.054 60.179 61.300 -0.113 0.000 0.983 459 I CB 1.680 39.564 38.000 -0.194 0.000 1.351 459 I HN 0.113 nan 8.210 nan 0.000 0.484 460 D N -0.178 120.175 120.400 -0.078 0.000 2.378 460 D HA 0.312 4.951 4.640 -0.000 0.000 0.265 460 D C 0.774 177.062 176.300 -0.020 0.000 1.229 460 D CA 0.021 53.995 54.000 -0.044 0.000 0.914 460 D CB 1.022 41.807 40.800 -0.025 0.000 1.140 460 D HN 0.694 nan 8.370 nan 0.000 0.516 461 S N 3.025 118.704 115.700 -0.034 0.000 2.402 461 S HA -0.263 4.207 4.470 -0.000 0.000 0.233 461 S C 1.557 176.153 174.600 -0.007 0.000 1.030 461 S CA 0.776 58.971 58.200 -0.008 0.000 1.003 461 S CB -0.240 62.929 63.200 -0.050 0.000 0.813 461 S HN 0.471 nan 8.310 nan 0.000 0.477 462 K N 0.507 120.885 120.400 -0.037 0.000 2.442 462 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 462 K C 1.606 178.190 176.600 -0.027 0.000 1.044 462 K CA 1.042 57.299 56.287 -0.050 0.000 0.948 462 K CB -0.054 32.410 32.500 -0.059 0.000 0.762 462 K HN 0.226 nan 8.250 nan 0.000 0.472 463 K N -0.687 119.719 120.400 0.011 0.000 2.440 463 K HA 0.065 4.384 4.320 -0.000 0.000 0.207 463 K C -0.809 175.835 176.600 0.074 0.000 1.112 463 K CA -0.175 56.124 56.287 0.021 0.000 1.036 463 K CB 0.423 32.934 32.500 0.017 0.000 0.935 463 K HN -0.053 nan 8.250 nan 0.000 0.564 464 Y N 3.195 123.463 120.300 -0.053 0.000 2.616 464 Y HA 0.204 4.753 4.550 -0.001 0.000 0.350 464 Y C -0.304 175.568 175.900 -0.045 0.000 1.119 464 Y CA -0.501 57.571 58.100 -0.046 0.000 1.467 464 Y CB -0.211 38.224 38.460 -0.042 0.000 1.287 464 Y HN 0.035 nan 8.280 nan 0.000 0.504 465 Q N 5.264 124.897 119.800 -0.279 0.000 2.361 465 Q HA 0.196 4.536 4.340 -0.000 0.000 0.276 465 Q C 0.418 176.202 176.000 -0.361 0.000 1.022 465 Q CA 0.095 55.740 55.803 -0.264 0.000 0.898 465 Q CB 1.146 29.739 28.738 -0.241 0.000 1.246 465 Q HN 0.802 nan 8.270 nan 0.000 0.410 466 I N -2.040 118.412 120.570 -0.197 0.000 3.783 466 I HA 0.385 4.555 4.170 -0.000 0.000 0.272 466 I C 0.366 176.411 176.117 -0.121 0.000 1.329 466 I CA -1.011 60.197 61.300 -0.155 0.000 0.887 466 I CB 0.783 38.751 38.000 -0.054 0.000 1.596 466 I HN 0.373 nan 8.210 nan 0.000 0.712 467 S N 0.546 116.200 115.700 -0.077 0.000 2.546 467 S HA 0.316 4.786 4.470 -0.000 0.000 0.290 467 S C 1.068 175.642 174.600 -0.043 0.000 1.290 467 S CA 0.644 58.811 58.200 -0.054 0.000 1.069 467 S CB -0.633 62.540 63.200 -0.046 0.000 0.846 467 S HN 1.506 nan 8.310 nan 0.000 0.495 468 G N 3.318 112.058 108.800 -0.100 0.000 2.189 468 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.267 468 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.267 468 G C 0.451 175.055 174.900 -0.492 0.000 0.975 468 G CA 0.235 45.197 45.100 -0.230 0.000 0.644 468 G HN 1.549 nan 8.290 nan 0.000 0.537 469 G N 0.234 108.826 108.800 -0.347 0.000 4.566 469 G HA2 0.542 4.502 3.960 -0.000 0.000 0.307 469 G HA3 0.542 4.502 3.960 -0.000 0.000 0.307 469 G C 0.385 175.099 174.900 -0.309 0.000 1.383 469 G CA 0.478 45.390 45.100 -0.313 0.000 0.910 469 G HN 0.576 nan 8.290 nan 0.000 0.538 470 N N 0.594 119.200 118.700 -0.156 0.000 2.184 470 N HA 0.073 4.813 4.740 -0.000 0.000 0.206 470 N C 0.663 176.111 175.510 -0.103 0.000 1.151 470 N CA -0.496 52.461 53.050 -0.154 0.000 0.878 470 N CB 0.081 38.514 38.487 -0.090 0.000 1.014 470 N HN 0.454 nan 8.380 nan 0.000 0.512 471 F N 1.234 121.149 119.950 -0.058 0.000 2.408 471 F HA 0.362 4.888 4.527 -0.000 0.000 0.303 471 F C 0.600 176.389 175.800 -0.018 0.000 1.268 471 F CA -1.276 56.705 58.000 -0.033 0.000 1.218 471 F CB -0.163 38.821 39.000 -0.026 0.000 1.283 471 F HN -0.257 nan 8.300 nan 0.000 0.545 472 D N 1.284 121.801 120.400 0.196 0.000 2.401 472 D HA 0.176 4.816 4.640 -0.000 0.000 0.254 472 D C -1.710 174.632 176.300 0.069 0.000 1.192 472 D CA -1.616 52.436 54.000 0.086 0.000 0.885 472 D CB 1.016 41.883 40.800 0.112 0.000 1.147 472 D HN 0.184 nan 8.370 nan 0.000 0.478 473 P HA -0.201 nan 4.420 nan 0.000 0.217 473 P C 0.690 178.027 177.300 0.062 0.000 1.158 473 P CA 1.748 64.821 63.100 -0.045 0.000 0.887 473 P CB -0.083 31.587 31.700 -0.049 0.000 0.792 474 T N -3.256 111.345 114.554 0.078 0.000 3.434 474 T HA 0.145 4.495 4.350 -0.000 0.000 0.249 474 T C 0.518 175.295 174.700 0.127 0.000 1.050 474 T CA -0.522 61.637 62.100 0.099 0.000 0.952 474 T CB -1.038 67.872 68.868 0.071 0.000 1.046 474 T HN 0.143 nan 8.240 nan 0.000 0.590 496 D N -0.933 119.525 120.400 0.097 0.000 2.520 496 D HA 0.312 4.951 4.640 -0.000 0.000 0.223 496 D C 0.771 177.189 176.300 0.197 0.000 1.186 496 D CA 0.716 54.789 54.000 0.122 0.000 0.821 496 D CB 1.025 41.863 40.800 0.063 0.000 1.072 496 D HN 0.161 nan 8.370 nan 0.000 0.518 497 A N -0.773 122.159 122.820 0.188 0.000 2.252 497 A HA 0.137 4.457 4.320 -0.000 0.000 0.213 497 A C 1.906 179.647 177.584 0.263 0.000 1.188 497 A CA 0.483 52.690 52.037 0.283 0.000 0.863 497 A CB 0.040 19.086 19.000 0.076 0.000 0.893 497 A HN 0.100 nan 8.150 nan 0.000 0.495 498 T N -1.597 113.073 114.554 0.193 0.000 2.894 498 T HA -0.043 4.307 4.350 -0.000 0.000 0.258 498 T C 1.734 176.558 174.700 0.207 0.000 1.043 498 T CA 1.391 63.588 62.100 0.162 0.000 1.141 498 T CB -0.378 68.564 68.868 0.123 0.000 0.873 498 T HN 0.511 nan 8.240 nan 0.000 0.449 499 Y N 1.931 122.304 120.300 0.122 0.000 2.114 499 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 499 Y C 2.060 178.081 175.900 0.201 0.000 1.143 499 Y CA 1.156 59.338 58.100 0.136 0.000 1.135 499 Y CB -0.483 38.033 38.460 0.093 0.000 0.980 499 Y HN 0.109 nan 8.280 nan 0.000 0.499 500 I N 0.151 120.960 120.570 0.398 0.000 2.248 500 I HA -0.410 3.760 4.170 -0.000 0.000 0.248 500 I C 2.583 178.861 176.117 0.268 0.000 1.107 500 I CA 1.355 62.852 61.300 0.329 0.000 1.373 500 I CB -0.745 37.343 38.000 0.148 0.000 1.055 500 I HN 0.375 nan 8.210 nan 0.000 0.418 501 A N 0.204 123.158 122.820 0.223 0.000 1.872 501 A HA -0.245 4.075 4.320 -0.000 0.000 0.214 501 A C 1.947 179.592 177.584 0.100 0.000 1.187 501 A CA 1.918 54.044 52.037 0.149 0.000 0.614 501 A CB -0.598 18.485 19.000 0.139 0.000 0.826 501 A HN 0.415 nan 8.150 nan 0.000 0.442 502 D N -2.446 117.998 120.400 0.073 0.000 2.363 502 D HA 0.012 4.651 4.640 -0.000 0.000 0.226 502 D C 0.959 177.252 176.300 -0.011 0.000 1.020 502 D CA 0.466 54.478 54.000 0.021 0.000 0.892 502 D CB -0.123 40.669 40.800 -0.014 0.000 0.900 502 D HN 0.362 nan 8.370 nan 0.000 0.531 503 F N -1.193 118.677 119.950 -0.133 0.000 2.619 503 F HA 0.191 4.717 4.527 -0.000 0.000 0.281 503 F C 0.635 176.316 175.800 -0.197 0.000 1.065 503 F CA 0.309 58.152 58.000 -0.262 0.000 1.304 503 F CB 0.246 38.971 39.000 -0.458 0.000 1.059 503 F HN -0.101 nan 8.300 nan 0.000 0.648 504 Y N -0.048 120.428 120.300 0.294 0.000 2.462 504 Y HA 0.415 4.965 4.550 -0.000 0.000 0.253 504 Y C 1.892 177.843 175.900 0.085 0.000 1.095 504 Y CA 0.251 58.491 58.100 0.233 0.000 1.283 504 Y CB -0.103 38.415 38.460 0.096 0.000 1.138 504 Y HN 0.203 nan 8.280 nan 0.000 0.522 505 G N 0.492 109.403 108.800 0.186 0.000 2.846 505 G HA2 -0.422 3.537 3.960 -0.000 0.000 0.317 505 G HA3 -0.422 3.537 3.960 -0.000 0.000 0.317 505 G C 1.382 176.233 174.900 -0.083 0.000 1.210 505 G CA 1.162 46.273 45.100 0.020 0.000 0.972 505 G HN 0.228 nan 8.290 nan 0.000 0.567 506 T N 1.782 116.291 114.554 -0.076 0.000 2.809 506 T HA -0.010 4.340 4.350 -0.000 0.000 0.260 506 T C 2.029 176.691 174.700 -0.063 0.000 1.039 506 T CA 1.459 63.524 62.100 -0.058 0.000 1.141 506 T CB -0.343 68.533 68.868 0.012 0.000 0.869 506 T HN 0.460 nan 8.240 nan 0.000 0.437 507 N N 1.833 120.511 118.700 -0.037 0.000 2.635 507 N HA 0.030 4.770 4.740 -0.000 0.000 0.191 507 N C 1.551 176.849 175.510 -0.353 0.000 1.155 507 N CA 0.475 53.475 53.050 -0.083 0.000 0.927 507 N CB -0.228 38.337 38.487 0.129 0.000 0.976 507 N HN 0.398 nan 8.380 nan 0.000 0.448 508 A N 0.533 123.172 122.820 -0.303 0.000 2.119 508 A HA -0.051 4.268 4.320 -0.000 0.000 0.217 508 A C 2.287 179.370 177.584 -0.834 0.000 1.153 508 A CA 0.560 52.221 52.037 -0.628 0.000 0.692 508 A CB -0.230 18.561 19.000 -0.347 0.000 0.799 508 A HN 0.194 nan 8.150 nan 0.000 0.458 509 R N -0.347 119.961 120.500 -0.320 0.000 2.066 509 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 509 R C 2.319 178.532 176.300 -0.146 0.000 1.131 509 R CA 1.738 57.800 56.100 -0.064 0.000 0.955 509 R CB -0.204 30.095 30.300 -0.001 0.000 0.851 509 R HN 0.372 nan 8.270 nan 0.000 0.432 510 R N 0.749 121.104 120.500 -0.242 0.000 2.115 510 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 510 R C 1.902 178.000 176.300 -0.336 0.000 1.111 510 R CA 1.466 57.443 56.100 -0.205 0.000 0.976 510 R CB -0.473 29.750 30.300 -0.129 0.000 0.870 510 R HN 0.355 nan 8.270 nan 0.000 0.445 511 I N -0.060 120.115 120.570 -0.658 0.000 2.179 511 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 511 I C 1.507 177.406 176.117 -0.363 0.000 1.088 511 I CA 1.166 62.065 61.300 -0.667 0.000 1.357 511 I CB -0.323 37.089 38.000 -0.981 0.000 1.051 511 I HN 0.087 nan 8.210 nan 0.000 0.409 512 F N 1.416 121.260 119.950 -0.178 0.000 2.095 512 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 512 F C 2.494 178.242 175.800 -0.086 0.000 1.104 512 F CA 1.215 59.148 58.000 -0.113 0.000 1.232 512 F CB -1.161 37.784 39.000 -0.093 0.000 0.987 512 F HN 0.099 nan 8.300 nan 0.000 0.475 513 E N 0.323 120.582 120.200 0.098 0.000 2.130 513 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 513 E C 2.083 178.693 176.600 0.017 0.000 0.998 513 E CA 1.370 57.797 56.400 0.045 0.000 0.806 513 E CB -0.425 29.288 29.700 0.023 0.000 0.738 513 E HN 0.421 nan 8.360 nan 0.000 0.459 514 L N 0.112 121.332 121.223 -0.007 0.000 2.492 514 L HA 0.148 4.487 4.340 -0.000 0.000 0.223 514 L C 1.309 178.161 176.870 -0.029 0.000 1.132 514 L CA -0.353 54.476 54.840 -0.019 0.000 0.850 514 L CB -0.385 41.661 42.059 -0.021 0.000 0.966 514 L HN 0.014 nan 8.230 nan 0.000 0.454 520 P HA 0.269 nan 4.420 nan 0.000 0.277 520 P C -0.601 176.472 177.300 -0.378 0.000 1.309 520 P CA 0.551 63.479 63.100 -0.287 0.000 0.908 520 P CB 0.131 31.764 31.700 -0.111 0.000 1.178 521 Y N -2.897 117.387 120.300 -0.027 0.000 2.553 521 Y HA 0.381 4.931 4.550 -0.001 0.000 0.347 521 Y C -2.195 173.689 175.900 -0.027 0.000 1.019 521 Y CA -2.562 55.518 58.100 -0.034 0.000 1.032 521 Y CB 0.377 38.807 38.460 -0.051 0.000 1.284 521 Y HN 0.182 nan 8.280 nan 0.000 0.466 522 P HA 0.222 nan 4.420 nan 0.000 0.266 522 P C 0.658 177.989 177.300 0.052 0.000 1.215 522 P CA 1.373 64.517 63.100 0.074 0.000 0.763 522 P CB 0.455 32.186 31.700 0.051 0.000 0.806 523 G N 1.996 110.819 108.800 0.039 0.000 2.253 523 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 523 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 523 G C 0.163 175.080 174.900 0.028 0.000 0.998 523 G CA -0.078 45.037 45.100 0.025 0.000 0.621 523 G HN 0.441 nan 8.290 nan 0.000 0.524 524 L N 0.354 121.608 121.223 0.052 0.000 2.874 524 L HA 0.777 5.116 4.340 -0.000 0.000 0.229 524 L C 1.295 178.195 176.870 0.049 0.000 1.200 524 L CA -0.183 54.691 54.840 0.057 0.000 0.976 524 L CB 1.050 43.171 42.059 0.105 0.000 1.887 524 L HN 0.456 nan 8.230 nan 0.000 0.543 525 S N -1.308 114.424 115.700 0.052 0.000 2.709 525 S HA 0.347 4.816 4.470 -0.000 0.000 0.302 525 S C 0.211 174.826 174.600 0.025 0.000 1.127 525 S CA -0.704 57.517 58.200 0.034 0.000 0.905 525 S CB 1.571 64.792 63.200 0.035 0.000 1.151 525 S HN 0.453 nan 8.310 nan 0.000 0.510 526 L N 1.378 122.607 121.223 0.010 0.000 1.988 526 L HA 0.189 4.529 4.340 -0.000 0.000 0.207 526 L C 2.659 179.534 176.870 0.008 0.000 1.071 526 L CA 2.618 57.453 54.840 -0.008 0.000 0.744 526 L CB -1.516 40.540 42.059 -0.005 0.000 0.893 526 L HN 0.955 nan 8.230 nan 0.000 0.433 527 A N -0.767 122.072 122.820 0.032 0.000 1.858 527 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 527 A C 2.252 179.871 177.584 0.059 0.000 1.190 527 A CA 1.784 53.850 52.037 0.048 0.000 0.617 527 A CB -0.912 18.126 19.000 0.063 0.000 0.827 527 A HN 0.546 nan 8.150 nan 0.000 0.443 528 E N 0.350 120.598 120.200 0.080 0.000 2.267 528 E HA -0.101 4.248 4.350 -0.000 0.000 0.197 528 E C 2.094 178.777 176.600 0.139 0.000 0.998 528 E CA 1.362 57.840 56.400 0.130 0.000 0.830 528 E CB -0.277 29.491 29.700 0.115 0.000 0.751 528 E HN 0.548 nan 8.360 nan 0.000 0.491 529 S N -0.459 115.302 115.700 0.101 0.000 2.357 529 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 529 S C 1.977 176.630 174.600 0.088 0.000 1.031 529 S CA 0.855 59.128 58.200 0.123 0.000 0.982 529 S CB -0.356 62.791 63.200 -0.087 0.000 0.853 529 S HN 0.498 nan 8.310 nan 0.000 0.458 530 A N 2.092 124.924 122.820 0.019 0.000 1.877 530 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 530 A C 2.057 179.674 177.584 0.055 0.000 1.186 530 A CA 1.219 53.257 52.037 0.002 0.000 0.620 530 A CB -0.509 18.456 19.000 -0.059 0.000 0.822 530 A HN 0.403 nan 8.150 nan 0.000 0.443 531 R N -0.926 119.618 120.500 0.074 0.000 2.241 531 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 531 R C 1.900 178.432 176.300 0.387 0.000 1.101 531 R CA 1.045 57.258 56.100 0.187 0.000 0.995 531 R CB -0.339 30.099 30.300 0.230 0.000 0.870 531 R HN 0.578 nan 8.270 nan 0.000 0.463 532 L N -0.170 121.160 121.223 0.177 0.000 2.221 532 L HA 0.010 4.350 4.340 -0.000 0.000 0.202 532 L C 2.541 179.340 176.870 -0.118 0.000 1.074 532 L CA 0.507 55.238 54.840 -0.181 0.000 0.795 532 L CB -0.050 41.819 42.059 -0.316 0.000 0.960 532 L HN 0.051 nan 8.230 nan 0.000 0.458 533 R N -0.719 119.794 120.500 0.022 0.000 2.075 533 R HA -0.219 4.121 4.340 -0.000 0.000 0.232 533 R C 2.139 178.434 176.300 -0.008 0.000 1.126 533 R CA 1.544 57.636 56.100 -0.013 0.000 0.963 533 R CB -0.631 29.712 30.300 0.071 0.000 0.858 533 R HN 0.343 nan 8.270 nan 0.000 0.435 534 Y N 0.552 120.827 120.300 -0.041 0.000 2.181 534 Y HA -0.137 4.412 4.550 -0.001 0.000 0.288 534 Y C 2.199 178.125 175.900 0.042 0.000 1.146 534 Y CA 1.623 59.714 58.100 -0.015 0.000 1.164 534 Y CB -0.800 37.627 38.460 -0.055 0.000 0.982 534 Y HN 0.112 nan 8.280 nan 0.000 0.515 535 G N 0.106 108.952 108.800 0.078 0.000 2.446 535 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 535 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 535 G C 1.733 176.586 174.900 -0.078 0.000 1.168 535 G CA 1.302 46.447 45.100 0.075 0.000 0.771 535 G HN 0.447 nan 8.290 nan 0.000 0.551 536 L N -0.227 120.858 121.223 -0.229 0.000 2.046 536 L HA -0.010 4.329 4.340 -0.000 0.000 0.208 536 L C 2.810 179.477 176.870 -0.340 0.000 1.077 536 L CA 1.379 55.949 54.840 -0.450 0.000 0.747 536 L CB -0.345 41.094 42.059 -1.033 0.000 0.896 536 L HN 0.252 nan 8.230 nan 0.000 0.432 537 E N -0.668 119.383 120.200 -0.250 0.000 2.072 537 E HA -0.164 4.185 4.350 -0.000 0.000 0.190 537 E C 1.749 178.318 176.600 -0.051 0.000 0.982 537 E CA 0.895 57.243 56.400 -0.088 0.000 0.803 537 E CB 0.354 30.041 29.700 -0.023 0.000 0.755 537 E HN 0.296 nan 8.360 nan 0.000 0.453 538 E N -0.613 119.486 120.200 -0.168 0.000 2.541 538 E HA 0.055 4.404 4.350 -0.000 0.000 0.219 538 E C 0.215 176.855 176.600 0.065 0.000 0.922 538 E CA 0.239 56.556 56.400 -0.139 0.000 1.095 538 E CB 0.894 30.217 29.700 -0.629 0.000 1.112 538 E HN 0.228 nan 8.360 nan 0.000 0.516 539 E N 0.397 120.612 120.200 0.024 0.000 2.651 539 E HA 0.161 4.511 4.350 -0.000 0.000 0.208 539 E C 0.124 176.848 176.600 0.206 0.000 0.997 539 E CA -0.389 56.123 56.400 0.186 0.000 1.020 539 E CB 0.307 30.087 29.700 0.132 0.000 1.052 539 E HN -0.071 nan 8.360 nan 0.000 0.465 540 M N 0.940 120.564 119.600 0.040 0.000 2.503 540 M HA -0.189 4.291 4.480 -0.000 0.000 0.199 540 M C -1.038 175.305 176.300 0.071 0.000 0.466 540 M CA 0.323 55.595 55.300 -0.048 0.000 0.510 540 M CB -1.152 31.450 32.600 0.003 0.000 1.858 540 M HN -0.063 nan 8.290 nan 0.000 0.799 541 V N 2.301 122.274 119.914 0.099 0.000 2.400 541 V HA -0.061 4.059 4.120 -0.000 0.000 0.263 541 V C 1.621 177.862 176.094 0.245 0.000 1.026 541 V CA 0.594 62.985 62.300 0.153 0.000 1.077 541 V CB -0.169 31.735 31.823 0.135 0.000 1.054 541 V HN 0.627 nan 8.190 nan 0.000 0.477 542 L N 3.529 124.854 121.223 0.169 0.000 2.253 542 L HA 0.343 4.683 4.340 -0.000 0.000 0.205 542 L C 1.300 178.267 176.870 0.161 0.000 1.078 542 L CA 0.864 55.772 54.840 0.112 0.000 0.805 542 L CB -0.077 41.950 42.059 -0.053 0.000 0.963 542 L HN 0.690 nan 8.230 nan 0.000 0.459 543 A N -0.221 122.695 122.820 0.160 0.000 2.313 543 A HA 0.545 4.864 4.320 -0.000 0.000 0.323 543 A C -1.917 175.807 177.584 0.234 0.000 1.133 543 A CA -1.308 50.849 52.037 0.200 0.000 0.847 543 A CB 0.611 19.646 19.000 0.058 0.000 1.308 543 A HN -0.120 nan 8.150 nan 0.000 0.475 544 P HA -0.060 nan 4.420 nan 0.000 0.218 544 P C 1.507 178.917 177.300 0.184 0.000 1.152 544 P CA 1.809 65.029 63.100 0.200 0.000 0.826 544 P CB -0.056 31.753 31.700 0.181 0.000 0.790 545 G N 0.951 109.826 108.800 0.125 0.000 2.450 545 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.220 545 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.220 545 G C 1.107 176.065 174.900 0.098 0.000 1.130 545 G CA 0.786 45.941 45.100 0.092 0.000 0.760 545 G HN 0.188 nan 8.290 nan 0.000 0.557 546 D N -0.909 119.559 120.400 0.113 0.000 2.309 546 D HA -0.092 4.547 4.640 -0.000 0.000 0.212 546 D C 1.676 178.070 176.300 0.156 0.000 0.968 546 D CA 0.637 54.702 54.000 0.108 0.000 0.882 546 D CB -0.082 40.783 40.800 0.108 0.000 0.918 546 D HN 0.512 nan 8.370 nan 0.000 0.503 547 Y N 0.646 120.993 120.300 0.078 0.000 2.343 547 Y HA 0.119 4.669 4.550 -0.000 0.000 0.294 547 Y C 1.971 177.948 175.900 0.128 0.000 1.122 547 Y CA 0.649 58.810 58.100 0.101 0.000 1.173 547 Y CB -0.051 38.462 38.460 0.088 0.000 1.077 547 Y HN -0.183 nan 8.280 nan 0.000 0.542 548 L N -0.123 121.193 121.223 0.156 0.000 2.492 548 L HA -0.013 4.326 4.340 -0.000 0.000 0.223 548 L C 1.472 178.357 176.870 0.026 0.000 1.132 548 L CA 0.595 55.505 54.840 0.117 0.000 0.850 548 L CB -0.063 42.087 42.059 0.151 0.000 0.966 548 L HN 0.311 nan 8.230 nan 0.000 0.454 549 I N -1.458 119.105 120.570 -0.011 0.000 3.366 549 I HA 0.011 4.180 4.170 -0.000 0.000 0.267 549 I C 2.182 178.243 176.117 -0.093 0.000 1.149 549 I CA 0.270 61.528 61.300 -0.069 0.000 1.436 549 I CB 0.104 38.067 38.000 -0.062 0.000 1.379 549 I HN 0.015 nan 8.210 nan 0.000 0.460 550 R N 0.418 120.888 120.500 -0.050 0.000 2.237 550 R HA 0.171 4.511 4.340 -0.000 0.000 0.195 550 R C 1.956 178.253 176.300 -0.006 0.000 0.956 550 R CA 0.190 56.267 56.100 -0.039 0.000 1.029 550 R CB 0.329 30.625 30.300 -0.006 0.000 0.972 550 R HN 0.152 nan 8.270 nan 0.000 0.493 551 R N 0.367 120.857 120.500 -0.016 0.000 2.290 551 R HA 0.104 4.444 4.340 -0.000 0.000 0.197 551 R C 0.760 177.033 176.300 -0.045 0.000 0.913 551 R CA 0.738 56.846 56.100 0.013 0.000 1.040 551 R CB 0.572 30.901 30.300 0.049 0.000 0.992 551 R HN 0.241 nan 8.270 nan 0.000 0.500 552 T N -3.016 111.445 114.554 -0.155 0.000 2.762 552 T HA 0.319 4.669 4.350 -0.000 0.000 0.301 552 T C -0.278 174.336 174.700 -0.144 0.000 1.299 552 T CA -0.830 61.126 62.100 -0.240 0.000 1.005 552 T CB 1.617 70.176 68.868 -0.515 0.000 1.377 552 T HN -0.178 nan 8.240 nan 0.000 0.504 553 N N 0.494 119.103 118.700 -0.151 0.000 2.714 553 N HA 0.152 4.891 4.740 -0.000 0.000 0.298 553 N C 0.577 176.037 175.510 -0.083 0.000 1.298 553 N CA -0.192 52.860 53.050 0.003 0.000 1.007 553 N CB -0.081 38.593 38.487 0.312 0.000 1.318 553 N HN 0.498 nan 8.380 nan 0.000 0.516 554 H N 0.229 119.280 119.070 -0.031 0.000 2.294 554 H HA -0.023 4.533 4.556 -0.000 0.000 0.306 554 H C 1.859 177.172 175.328 -0.026 0.000 1.065 554 H CA 0.777 56.814 56.048 -0.019 0.000 1.343 554 H CB 0.093 29.843 29.762 -0.020 0.000 1.396 554 H HN 0.210 nan 8.280 nan 0.000 0.506 555 L N 0.858 122.122 121.223 0.069 0.000 2.027 555 L HA -0.071 4.268 4.340 -0.000 0.000 0.206 555 L C 2.258 179.068 176.870 -0.100 0.000 1.074 555 L CA 1.286 56.122 54.840 -0.006 0.000 0.745 555 L CB -0.772 41.273 42.059 -0.023 0.000 0.898 555 L HN 0.098 nan 8.230 nan 0.000 0.433 556 L N -1.767 119.296 121.223 -0.267 0.000 2.072 556 L HA -0.101 4.238 4.340 -0.000 0.000 0.205 556 L C 1.651 178.169 176.870 -0.586 0.000 1.079 556 L CA 1.041 55.557 54.840 -0.540 0.000 0.752 556 L CB -0.348 41.117 42.059 -0.991 0.000 0.906 556 L HN 0.226 nan 8.230 nan 0.000 0.436 557 F N -0.995 118.969 119.950 0.024 0.000 2.682 557 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 557 F C 1.024 176.856 175.800 0.054 0.000 1.093 557 F CA -0.245 57.786 58.000 0.051 0.000 1.244 557 F CB 0.223 39.251 39.000 0.047 0.000 1.052 557 F HN -0.019 nan 8.300 nan 0.000 0.573 558 E N -0.441 119.856 120.200 0.161 0.000 3.105 558 E HA 0.140 4.489 4.350 -0.000 0.000 0.198 558 E C 1.305 177.970 176.600 0.107 0.000 0.976 558 E CA -0.153 56.329 56.400 0.136 0.000 1.219 558 E CB 0.548 30.330 29.700 0.136 0.000 1.081 558 E HN -0.050 nan 8.360 nan 0.000 0.464 559 R N 2.663 123.215 120.500 0.085 0.000 2.136 559 R HA -0.203 4.136 4.340 -0.000 0.000 0.242 559 R C 1.615 177.953 176.300 0.063 0.000 1.131 559 R CA 2.422 58.560 56.100 0.064 0.000 0.937 559 R CB -0.401 29.933 30.300 0.056 0.000 0.863 559 R HN 0.292 nan 8.270 nan 0.000 0.435 560 D N -0.404 120.036 120.400 0.067 0.000 2.417 560 D HA -0.170 4.469 4.640 -0.000 0.000 0.240 560 D C 0.442 176.774 176.300 0.053 0.000 1.062 560 D CA 0.826 54.861 54.000 0.058 0.000 0.959 560 D CB -0.044 40.792 40.800 0.060 0.000 0.877 560 D HN 0.543 nan 8.370 nan 0.000 0.528 561 Q N -1.030 118.806 119.800 0.060 0.000 2.081 561 Q HA 0.141 4.481 4.340 -0.000 0.000 0.220 561 Q C 1.473 177.500 176.000 0.045 0.000 0.775 561 Q CA -0.317 55.519 55.803 0.054 0.000 0.983 561 Q CB 0.523 29.302 28.738 0.068 0.000 1.188 561 Q HN 0.080 nan 8.270 nan 0.000 0.458 562 L N 1.386 122.636 121.223 0.046 0.000 2.093 562 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 562 L C 1.211 178.087 176.870 0.010 0.000 1.085 562 L CA 1.883 56.739 54.840 0.026 0.000 0.755 562 L CB 0.080 42.161 42.059 0.037 0.000 0.904 562 L HN 0.077 nan 8.230 nan 0.000 0.435 563 D N 0.035 120.446 120.400 0.018 0.000 2.378 563 D HA -0.132 4.508 4.640 -0.000 0.000 0.227 563 D C 1.030 177.336 176.300 0.009 0.000 1.012 563 D CA 0.902 54.910 54.000 0.014 0.000 0.905 563 D CB 0.045 40.856 40.800 0.019 0.000 0.895 563 D HN 0.740 nan 8.370 nan 0.000 0.532 564 E N 0.140 120.343 120.200 0.006 0.000 2.693 564 E HA 0.142 4.491 4.350 -0.000 0.000 0.214 564 E C 1.243 177.839 176.600 -0.006 0.000 0.990 564 E CA -0.068 56.334 56.400 0.004 0.000 1.047 564 E CB -0.079 29.628 29.700 0.011 0.000 1.039 564 E HN 0.319 nan 8.360 nan 0.000 0.475 565 I N -4.161 116.397 120.570 -0.021 0.000 4.967 565 I HA 0.267 4.437 4.170 -0.000 0.000 0.361 565 I C 1.748 177.835 176.117 -0.051 0.000 1.230 565 I CA -0.663 60.611 61.300 -0.044 0.000 1.420 565 I CB 0.079 38.028 38.000 -0.085 0.000 1.716 565 I HN -0.073 nan 8.210 nan 0.000 0.578 566 K N 1.841 122.222 120.400 -0.031 0.000 1.978 566 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 566 K C 2.170 178.763 176.600 -0.011 0.000 1.049 566 K CA 2.658 58.935 56.287 -0.016 0.000 0.939 566 K CB -0.109 32.391 32.500 0.001 0.000 0.721 566 K HN 0.244 nan 8.250 nan 0.000 0.441 567 Q N 0.602 120.398 119.800 -0.006 0.000 2.050 567 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 567 Q C -1.098 174.889 176.000 -0.021 0.000 0.980 567 Q CA 1.873 57.674 55.803 -0.003 0.000 0.840 567 Q CB -1.022 27.717 28.738 0.002 0.000 0.898 567 Q HN 0.293 nan 8.270 nan 0.000 0.424 568 P HA -0.187 nan 4.420 nan 0.000 0.215 568 P C 1.452 178.689 177.300 -0.104 0.000 1.157 568 P CA 1.362 64.431 63.100 -0.051 0.000 0.874 568 P CB -0.187 31.494 31.700 -0.031 0.000 0.790 569 V N -0.335 119.517 119.914 -0.104 0.000 2.332 569 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 569 V C 2.104 178.100 176.094 -0.163 0.000 1.055 569 V CA 1.736 63.937 62.300 -0.164 0.000 1.038 569 V CB -1.010 30.741 31.823 -0.120 0.000 0.651 569 V HN -0.020 nan 8.190 nan 0.000 0.450 570 I N 0.062 120.593 120.570 -0.065 0.000 2.226 570 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 570 I C 2.256 178.351 176.117 -0.036 0.000 1.100 570 I CA 1.981 63.285 61.300 0.007 0.000 1.374 570 I CB -0.652 37.388 38.000 0.066 0.000 1.057 570 I HN 0.344 nan 8.210 nan 0.000 0.413 571 D N 1.101 121.457 120.400 -0.074 0.000 2.219 571 D HA -0.102 4.537 4.640 -0.000 0.000 0.205 571 D C 2.203 178.374 176.300 -0.214 0.000 0.970 571 D CA 1.399 55.341 54.000 -0.096 0.000 0.851 571 D CB 0.028 40.787 40.800 -0.069 0.000 0.943 571 D HN 0.364 nan 8.370 nan 0.000 0.488 572 A N 0.808 123.418 122.820 -0.350 0.000 2.014 572 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 572 A C 2.137 179.423 177.584 -0.497 0.000 1.163 572 A CA 0.504 52.178 52.037 -0.604 0.000 0.652 572 A CB -0.183 18.161 19.000 -1.094 0.000 0.808 572 A HN 0.080 nan 8.150 nan 0.000 0.449 573 I N 0.034 120.356 120.570 -0.413 0.000 2.193 573 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 573 I C 2.961 178.699 176.117 -0.631 0.000 1.084 573 I CA 1.405 62.434 61.300 -0.452 0.000 1.365 573 I CB -1.724 36.130 38.000 -0.244 0.000 1.064 573 I HN 0.331 nan 8.210 nan 0.000 0.410 574 A N 0.482 122.989 122.820 -0.522 0.000 1.948 574 A HA -0.271 4.048 4.320 -0.000 0.000 0.220 574 A C 2.281 179.677 177.584 -0.313 0.000 1.177 574 A CA 2.181 53.965 52.037 -0.423 0.000 0.636 574 A CB -0.619 18.389 19.000 0.012 0.000 0.815 574 A HN 0.418 nan 8.150 nan 0.000 0.449 575 E N -1.306 118.742 120.200 -0.254 0.000 2.015 575 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 575 E C 1.828 178.302 176.600 -0.209 0.000 0.991 575 E CA 1.539 57.830 56.400 -0.182 0.000 0.802 575 E CB -0.527 29.082 29.700 -0.152 0.000 0.759 575 E HN 0.652 nan 8.360 nan 0.000 0.447 576 Y N -0.641 119.404 120.300 -0.425 0.000 2.165 576 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 576 Y C 1.560 177.143 175.900 -0.528 0.000 1.155 576 Y CA 1.803 59.607 58.100 -0.493 0.000 1.164 576 Y CB -0.162 37.892 38.460 -0.677 0.000 0.978 576 Y HN 0.092 nan 8.280 nan 0.000 0.513 577 F N -0.264 119.499 119.950 -0.313 0.000 2.664 577 F HA 0.249 4.776 4.527 -0.001 0.000 0.296 577 F C 2.000 177.611 175.800 -0.314 0.000 1.125 577 F CA 0.674 58.434 58.000 -0.401 0.000 1.444 577 F CB -0.645 37.831 39.000 -0.874 0.000 1.114 577 F HN 0.072 nan 8.300 nan 0.000 0.576 578 G N -0.044 108.673 108.800 -0.138 0.000 2.341 578 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 578 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 578 G C 1.049 176.018 174.900 0.114 0.000 1.021 578 G CA 0.373 45.455 45.100 -0.029 0.000 0.905 578 G HN 0.218 nan 8.290 nan 0.000 0.508 579 W N 0.466 121.826 121.300 0.101 0.000 1.967 579 W HA 0.036 4.695 4.660 -0.001 0.000 0.307 579 W C 1.680 178.210 176.519 0.018 0.000 1.111 579 W CA 2.929 60.304 57.345 0.051 0.000 1.020 579 W CB -1.598 27.885 29.460 0.038 0.000 1.104 579 W HN 1.194 nan 8.180 nan 0.000 0.499 580 T N -4.486 110.257 114.554 0.315 0.000 2.868 580 T HA -0.041 4.309 4.350 -0.000 0.000 0.321 580 T C -0.033 174.742 174.700 0.124 0.000 1.853 580 T CA -0.758 61.434 62.100 0.153 0.000 1.020 580 T CB 1.244 70.170 68.868 0.097 0.000 1.902 580 T HN -0.033 nan 8.240 nan 0.000 0.528 581 E N 0.103 120.348 120.200 0.074 0.000 2.472 581 E HA -0.040 4.309 4.350 -0.000 0.000 0.200 581 E C 1.336 177.952 176.600 0.027 0.000 1.046 581 E CA 0.802 57.234 56.400 0.053 0.000 0.871 581 E CB 0.097 29.818 29.700 0.036 0.000 0.806 581 E HN 0.548 nan 8.360 nan 0.000 0.533 582 E N -0.195 120.010 120.200 0.008 0.000 2.399 582 E HA -0.043 4.306 4.350 -0.000 0.000 0.205 582 E C 1.732 178.285 176.600 -0.077 0.000 0.906 582 E CA 0.222 56.605 56.400 -0.028 0.000 0.998 582 E CB 0.427 30.108 29.700 -0.031 0.000 1.002 582 E HN 0.157 nan 8.360 nan 0.000 0.501 583 E N 1.696 121.841 120.200 -0.092 0.000 2.152 583 E HA -0.136 4.213 4.350 -0.000 0.000 0.192 583 E C 1.945 178.355 176.600 -0.316 0.000 0.983 583 E CA 1.123 57.368 56.400 -0.258 0.000 0.818 583 E CB 0.032 29.560 29.700 -0.286 0.000 0.758 583 E HN -0.101 nan 8.360 nan 0.000 0.467 584 K N 0.660 121.029 120.400 -0.051 0.000 2.103 584 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 584 K C 1.882 178.475 176.600 -0.011 0.000 1.052 584 K CA 1.324 57.657 56.287 0.077 0.000 0.945 584 K CB -0.418 32.205 32.500 0.204 0.000 0.722 584 K HN 0.164 nan 8.250 nan 0.000 0.443 585 A N 1.151 123.953 122.820 -0.029 0.000 1.898 585 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 585 A C 2.189 179.733 177.584 -0.067 0.000 1.181 585 A CA 1.733 53.751 52.037 -0.033 0.000 0.620 585 A CB -0.585 18.399 19.000 -0.026 0.000 0.819 585 A HN 0.467 nan 8.150 nan 0.000 0.442 586 Q N -0.591 119.140 119.800 -0.116 0.000 2.084 586 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 586 Q C 2.242 178.151 176.000 -0.151 0.000 0.978 586 Q CA 1.830 57.552 55.803 -0.135 0.000 0.844 586 Q CB -0.276 28.358 28.738 -0.173 0.000 0.898 586 Q HN 0.632 nan 8.270 nan 0.000 0.426 587 Q N -0.558 119.112 119.800 -0.218 0.000 1.975 587 Q HA -0.139 4.200 4.340 -0.000 0.000 0.205 587 Q C 2.177 178.133 176.000 -0.073 0.000 0.990 587 Q CA 2.196 57.879 55.803 -0.199 0.000 0.845 587 Q CB -1.056 27.508 28.738 -0.290 0.000 0.913 587 Q HN 0.429 nan 8.270 nan 0.000 0.420 588 T N 1.670 116.205 114.554 -0.031 0.000 2.737 588 T HA -0.206 4.143 4.350 -0.000 0.000 0.269 588 T C 1.826 176.520 174.700 -0.010 0.000 1.040 588 T CA 1.931 64.032 62.100 0.002 0.000 1.142 588 T CB -0.191 68.687 68.868 0.016 0.000 0.861 588 T HN 0.157 nan 8.240 nan 0.000 0.456 589 K N 1.207 121.591 120.400 -0.028 0.000 2.103 589 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 589 K C 2.286 178.872 176.600 -0.023 0.000 1.048 589 K CA 1.256 57.528 56.287 -0.025 0.000 0.930 589 K CB -0.216 32.261 32.500 -0.037 0.000 0.716 589 K HN 0.018 nan 8.250 nan 0.000 0.444 590 R N 0.174 120.653 120.500 -0.036 0.000 2.092 590 R HA 0.061 4.401 4.340 -0.000 0.000 0.231 590 R C 1.930 178.225 176.300 -0.009 0.000 1.119 590 R CA 1.155 57.237 56.100 -0.029 0.000 0.970 590 R CB -0.580 29.690 30.300 -0.050 0.000 0.864 590 R HN 0.241 nan 8.270 nan 0.000 0.440 591 L N 0.779 122.002 121.223 -0.000 0.000 2.141 591 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 591 L C 1.875 178.752 176.870 0.013 0.000 1.094 591 L CA 1.510 56.359 54.840 0.014 0.000 0.763 591 L CB -0.872 41.202 42.059 0.025 0.000 0.908 591 L HN 0.243 nan 8.230 nan 0.000 0.437 592 E N 0.209 120.415 120.200 0.009 0.000 2.051 592 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 592 E C 2.268 178.875 176.600 0.012 0.000 0.991 592 E CA 1.387 57.793 56.400 0.010 0.000 0.799 592 E CB -0.200 29.504 29.700 0.007 0.000 0.748 592 E HN 0.398 nan 8.360 nan 0.000 0.449 593 A N 1.206 124.031 122.820 0.009 0.000 1.898 593 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 593 A C 2.405 179.999 177.584 0.018 0.000 1.181 593 A CA 0.985 53.030 52.037 0.012 0.000 0.620 593 A CB -0.596 18.409 19.000 0.009 0.000 0.819 593 A HN 0.146 nan 8.150 nan 0.000 0.442 594 L N -0.672 120.560 121.223 0.016 0.000 2.007 594 L HA -0.131 4.208 4.340 -0.000 0.000 0.205 594 L C 2.526 179.409 176.870 0.021 0.000 1.073 594 L CA 1.334 56.186 54.840 0.019 0.000 0.744 594 L CB -0.616 41.452 42.059 0.015 0.000 0.898 594 L HN 0.347 nan 8.230 nan 0.000 0.435 595 I N 0.248 120.829 120.570 0.019 0.000 2.194 595 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 595 I C 2.803 178.935 176.117 0.024 0.000 1.093 595 I CA 1.303 62.615 61.300 0.020 0.000 1.355 595 I CB -0.485 37.527 38.000 0.021 0.000 1.046 595 I HN 0.243 nan 8.210 nan 0.000 0.413 596 A N 0.328 123.162 122.820 0.024 0.000 1.933 596 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 596 A C 2.218 179.820 177.584 0.029 0.000 1.175 596 A CA 2.010 54.062 52.037 0.025 0.000 0.628 596 A CB -0.473 18.541 19.000 0.023 0.000 0.814 596 A HN 0.408 nan 8.150 nan 0.000 0.444 597 E N -0.030 120.189 120.200 0.032 0.000 2.274 597 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 597 E C 2.062 178.687 176.600 0.042 0.000 0.996 597 E CA 1.263 57.686 56.400 0.038 0.000 0.840 597 E CB -0.317 29.408 29.700 0.042 0.000 0.772 597 E HN 0.490 nan 8.360 nan 0.000 0.491 598 S N -0.074 115.650 115.700 0.041 0.000 2.357 598 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 598 S C 0.851 175.475 174.600 0.040 0.000 1.031 598 S CA 1.139 59.367 58.200 0.047 0.000 0.982 598 S CB -0.267 62.955 63.200 0.037 0.000 0.853 598 S HN 0.219 nan 8.310 nan 0.000 0.458 599 D N 2.009 122.430 120.400 0.035 0.000 2.344 599 D HA 0.181 4.821 4.640 -0.000 0.000 0.242 599 D C 0.448 176.769 176.300 0.035 0.000 1.159 599 D CA 0.055 54.076 54.000 0.035 0.000 0.859 599 D CB -0.548 40.271 40.800 0.033 0.000 0.925 599 D HN 0.477 nan 8.370 nan 0.000 0.510 600 L N -0.079 121.165 121.223 0.034 0.000 4.061 600 L HA -0.343 3.996 4.340 -0.000 0.000 0.466 600 L C 1.698 178.588 176.870 0.032 0.000 1.140 600 L CA 0.173 55.033 54.840 0.033 0.000 0.764 600 L CB -1.338 40.741 42.059 0.033 0.000 1.688 600 L HN 0.103 nan 8.230 nan 0.000 0.855 601 R N 0.636 121.154 120.500 0.031 0.000 2.096 601 R HA -0.138 4.201 4.340 -0.000 0.000 0.235 601 R C 1.746 178.062 176.300 0.027 0.000 1.127 601 R CA 1.772 57.889 56.100 0.028 0.000 0.968 601 R CB -0.078 30.237 30.300 0.026 0.000 0.861 601 R HN 0.605 nan 8.270 nan 0.000 0.440 602 E N 0.278 120.494 120.200 0.027 0.000 2.409 602 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 602 E C 1.657 178.272 176.600 0.026 0.000 1.024 602 E CA 0.671 57.087 56.400 0.026 0.000 0.861 602 E CB 0.116 29.832 29.700 0.027 0.000 0.788 602 E HN 0.348 nan 8.360 nan 0.000 0.521 603 L N 0.093 121.333 121.223 0.029 0.000 2.316 603 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 603 L C 1.810 178.698 176.870 0.029 0.000 1.070 603 L CA 0.441 55.298 54.840 0.029 0.000 0.820 603 L CB 0.126 42.205 42.059 0.032 0.000 0.992 603 L HN -0.107 nan 8.230 nan 0.000 0.466 604 K N 0.735 121.153 120.400 0.030 0.000 2.555 604 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 604 K C 0.882 177.497 176.600 0.026 0.000 1.032 604 K CA 0.571 56.876 56.287 0.030 0.000 1.004 604 K CB -0.100 32.419 32.500 0.032 0.000 0.804 604 K HN 0.351 nan 8.250 nan 0.000 0.496 605 G N 2.816 111.630 108.800 0.024 0.000 2.338 605 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.296 605 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.296 605 G C -0.403 174.509 174.900 0.021 0.000 1.040 605 G CA 0.732 45.844 45.100 0.021 0.000 1.004 605 G HN 0.437 nan 8.290 nan 0.000 0.509 606 E N -1.996 118.217 120.200 0.022 0.000 3.243 606 E HA -0.013 4.337 4.350 -0.000 0.000 0.178 606 E C 0.573 177.187 176.600 0.023 0.000 1.421 606 E CA 1.532 57.945 56.400 0.021 0.000 0.787 606 E CB -1.258 28.453 29.700 0.019 0.000 1.099 606 E HN 1.738 nan 8.360 nan 0.000 0.396 607 K N 0.000 120.416 120.400 0.026 0.000 2.780 607 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 607 K CA 0.000 56.304 56.287 0.029 0.000 0.838 607 K CB 0.000 32.517 32.500 0.029 0.000 1.064 607 K HN 0.000 nan 8.250 nan 0.000 0.543