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 2qe0_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLAL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.047 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 2 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 3 K N 2.473 122.838 120.400 -0.057 0.000 2.292 3 K HA 0.186 4.506 4.320 -0.000 0.000 0.290 3 K C -0.209 176.293 176.600 -0.163 0.000 1.083 3 K CA -0.205 55.994 56.287 -0.147 0.000 0.918 3 K CB 0.448 32.839 32.500 -0.182 0.000 1.089 3 K HN 0.642 nan 8.250 nan 0.000 0.473 4 Q N 4.121 123.813 119.800 -0.179 0.000 2.441 4 Q HA 0.107 4.447 4.340 -0.000 0.000 0.234 4 Q C -0.947 174.968 176.000 -0.142 0.000 1.078 4 Q CA -0.368 55.380 55.803 -0.092 0.000 0.907 4 Q CB 0.444 29.150 28.738 -0.053 0.000 1.269 4 Q HN 0.431 nan 8.270 nan 0.000 0.502 5 Y N 1.486 121.781 120.300 -0.008 0.000 2.379 5 Y HA 0.095 4.645 4.550 -0.000 0.000 0.337 5 Y C 0.642 176.582 175.900 0.067 0.000 1.238 5 Y CA 0.316 58.422 58.100 0.010 0.000 1.405 5 Y CB 0.693 39.165 38.460 0.021 0.000 1.310 5 Y HN 0.278 nan 8.280 nan 0.000 0.569 6 K N 1.558 122.134 120.400 0.292 0.000 2.295 6 K HA 0.366 4.686 4.320 -0.000 0.000 0.239 6 K C -0.905 176.011 176.600 0.527 0.000 0.991 6 K CA -1.224 55.277 56.287 0.356 0.000 0.845 6 K CB 1.225 33.955 32.500 0.383 0.000 1.197 6 K HN 0.539 nan 8.250 nan 0.000 0.441 7 N N 0.883 119.797 118.700 0.357 0.000 2.508 7 N HA 0.127 4.867 4.740 -0.000 0.000 0.285 7 N C -1.268 174.337 175.510 0.158 0.000 1.144 7 N CA -0.223 52.971 53.050 0.240 0.000 0.978 7 N CB 0.702 39.228 38.487 0.065 0.000 1.180 7 N HN 0.430 nan 8.380 nan 0.000 0.484 8 Y N 1.498 121.652 120.300 -0.244 0.000 2.404 8 Y HA 0.360 4.910 4.550 -0.000 0.000 0.344 8 Y C -0.826 174.846 175.900 -0.379 0.000 0.970 8 Y CA -0.494 57.220 58.100 -0.643 0.000 1.180 8 Y CB 0.437 38.411 38.460 -0.811 0.000 1.138 8 Y HN 0.091 nan 8.280 nan 0.000 0.510 9 V N 6.050 125.551 119.914 -0.687 0.000 2.524 9 V HA 0.198 4.318 4.120 -0.000 0.000 0.297 9 V C -0.067 175.754 176.094 -0.454 0.000 1.035 9 V CA -1.319 60.716 62.300 -0.443 0.000 0.867 9 V CB 1.418 33.151 31.823 -0.151 0.000 1.004 9 V HN 0.825 nan 8.190 nan 0.000 0.426 10 N N 3.623 122.055 118.700 -0.447 0.000 2.721 10 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 10 N C 1.053 176.343 175.510 -0.367 0.000 1.072 10 N CA 1.991 54.839 53.050 -0.338 0.000 0.710 10 N CB -0.952 37.413 38.487 -0.203 0.000 0.993 10 N HN 1.818 nan 8.380 nan 0.000 0.547 11 G N -1.651 106.740 108.800 -0.682 0.000 2.141 11 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 11 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 11 G C -0.186 174.456 174.900 -0.430 0.000 0.982 11 G CA 0.574 45.360 45.100 -0.523 0.000 0.662 11 G HN 0.641 nan 8.290 nan 0.000 0.527 12 E N -1.822 118.028 120.200 -0.583 0.000 2.392 12 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 12 E C -1.075 175.342 176.600 -0.304 0.000 0.924 12 E CA -1.099 55.154 56.400 -0.245 0.000 0.784 12 E CB 1.256 30.905 29.700 -0.085 0.000 1.292 12 E HN 0.219 nan 8.360 nan 0.000 0.447 13 W N 1.805 123.163 121.300 0.097 0.000 2.314 13 W HA 0.369 5.029 4.660 -0.000 0.000 0.310 13 W C -0.212 176.341 176.519 0.057 0.000 1.075 13 W CA -0.472 56.953 57.345 0.133 0.000 1.253 13 W CB 0.947 30.506 29.460 0.164 0.000 1.238 13 W HN 0.033 nan 8.180 nan 0.000 0.440 14 K N 3.972 124.504 120.400 0.220 0.000 2.270 14 K HA 0.608 4.928 4.320 -0.000 0.000 0.255 14 K C -0.537 176.134 176.600 0.119 0.000 0.936 14 K CA -0.929 55.427 56.287 0.114 0.000 0.809 14 K CB 2.196 34.709 32.500 0.022 0.000 1.131 14 K HN 0.316 nan 8.250 nan 0.000 0.427 15 L N 0.773 122.043 121.223 0.078 0.000 2.400 15 L HA 0.420 4.760 4.340 -0.000 0.000 0.264 15 L C 0.129 177.013 176.870 0.024 0.000 1.061 15 L CA -0.485 54.390 54.840 0.059 0.000 0.799 15 L CB 1.812 43.895 42.059 0.041 0.000 1.240 15 L HN 0.618 nan 8.230 nan 0.000 0.461 16 S N -0.800 114.910 115.700 0.017 0.000 2.689 16 S HA 0.224 4.694 4.470 -0.000 0.000 0.306 16 S C 0.431 175.028 174.600 -0.006 0.000 1.104 16 S CA -0.666 57.532 58.200 -0.003 0.000 0.973 16 S CB 1.922 65.120 63.200 -0.005 0.000 1.121 16 S HN 0.508 nan 8.310 nan 0.000 0.523 17 E N 1.654 121.845 120.200 -0.015 0.000 2.049 17 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 17 E C 0.207 176.803 176.600 -0.006 0.000 1.007 17 E CA 1.481 57.873 56.400 -0.014 0.000 0.809 17 E CB -0.092 29.596 29.700 -0.020 0.000 0.749 17 E HN 0.462 nan 8.360 nan 0.000 0.450 18 N N 0.587 119.283 118.700 -0.006 0.000 2.459 18 N HA 0.225 4.965 4.740 -0.000 0.000 0.288 18 N C -0.162 175.352 175.510 0.007 0.000 1.186 18 N CA -0.254 52.796 53.050 0.000 0.000 0.917 18 N CB 1.816 40.301 38.487 -0.003 0.000 1.219 18 N HN 0.100 nan 8.380 nan 0.000 0.525 19 E N -0.336 119.872 120.200 0.013 0.000 2.446 19 E HA 0.610 4.960 4.350 -0.000 0.000 0.276 19 E C -1.365 175.248 176.600 0.021 0.000 0.969 19 E CA -0.743 55.669 56.400 0.019 0.000 0.800 19 E CB 1.444 31.157 29.700 0.022 0.000 1.341 19 E HN 0.359 nan 8.360 nan 0.000 0.460 20 I N 0.986 121.569 120.570 0.021 0.000 2.465 20 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 20 I C -0.420 175.697 176.117 -0.001 0.000 1.014 20 I CA -0.868 60.445 61.300 0.022 0.000 1.093 20 I CB 1.972 39.986 38.000 0.022 0.000 1.267 20 I HN 0.312 nan 8.210 nan 0.000 0.431 21 K N 5.941 126.334 120.400 -0.011 0.000 2.234 21 K HA 0.538 4.858 4.320 -0.000 0.000 0.282 21 K C -0.850 175.591 176.600 -0.265 0.000 1.039 21 K CA -0.683 55.513 56.287 -0.151 0.000 0.928 21 K CB 1.350 33.763 32.500 -0.145 0.000 1.039 21 K HN 0.316 nan 8.250 nan 0.000 0.470 22 I N 3.458 123.804 120.570 -0.372 0.000 2.460 22 I HA 0.327 4.496 4.170 -0.000 0.000 0.298 22 I C -0.407 175.419 176.117 -0.486 0.000 0.989 22 I CA -0.930 60.210 61.300 -0.266 0.000 1.173 22 I CB 0.583 38.514 38.000 -0.115 0.000 1.338 22 I HN 0.483 nan 8.210 nan 0.000 0.456 23 Y N 2.340 122.657 120.300 0.028 0.000 2.499 23 Y HA 0.377 4.927 4.550 -0.000 0.000 0.347 23 Y C 0.357 176.275 175.900 0.029 0.000 0.987 23 Y CA -1.007 57.110 58.100 0.029 0.000 1.044 23 Y CB 1.374 39.847 38.460 0.022 0.000 1.245 23 Y HN 0.468 nan 8.280 nan 0.000 0.461 24 E N 3.818 124.125 120.200 0.178 0.000 2.376 24 E HA 0.054 4.404 4.350 -0.000 0.000 0.266 24 E C -1.940 174.730 176.600 0.116 0.000 1.009 24 E CA -1.436 55.036 56.400 0.120 0.000 0.902 24 E CB 0.669 30.428 29.700 0.098 0.000 0.972 24 E HN 0.402 nan 8.360 nan 0.000 0.439 25 P HA -0.129 nan 4.420 nan 0.000 0.219 25 P C 0.859 178.194 177.300 0.059 0.000 1.150 25 P CA 1.104 64.245 63.100 0.069 0.000 0.814 25 P CB 0.281 32.018 31.700 0.061 0.000 0.787 26 A N -0.204 122.656 122.820 0.066 0.000 1.898 26 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 26 A C 2.304 179.916 177.584 0.047 0.000 1.183 26 A CA 2.014 54.085 52.037 0.055 0.000 0.622 26 A CB -1.197 17.840 19.000 0.062 0.000 0.824 26 A HN 0.304 nan 8.150 nan 0.000 0.444 27 S N -2.647 113.087 115.700 0.056 0.000 2.483 27 S HA 0.386 4.856 4.470 -0.000 0.000 0.221 27 S C 1.566 176.198 174.600 0.053 0.000 1.030 27 S CA 1.273 59.504 58.200 0.050 0.000 0.925 27 S CB 0.099 63.331 63.200 0.054 0.000 0.795 27 S HN 1.901 nan 8.310 nan 0.000 0.511 28 G N 1.253 110.097 108.800 0.073 0.000 2.199 28 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.254 28 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.254 28 G C 0.399 175.388 174.900 0.148 0.000 0.982 28 G CA 0.123 45.267 45.100 0.073 0.000 0.632 28 G HN 1.378 nan 8.290 nan 0.000 0.529 29 A N 0.183 123.086 122.820 0.139 0.000 2.507 29 A HA 0.502 4.822 4.320 -0.000 0.000 0.235 29 A C 0.568 178.293 177.584 0.234 0.000 1.070 29 A CA 1.017 53.147 52.037 0.154 0.000 0.768 29 A CB 0.226 19.283 19.000 0.096 0.000 1.011 29 A HN 0.857 nan 8.150 nan 0.000 0.502 30 E N 1.059 121.386 120.200 0.212 0.000 2.313 30 E HA 0.332 4.682 4.350 -0.000 0.000 0.276 30 E C 0.139 176.728 176.600 -0.018 0.000 1.031 30 E CA -0.387 56.041 56.400 0.046 0.000 0.857 30 E CB 0.540 30.253 29.700 0.021 0.000 1.040 30 E HN 0.660 nan 8.360 nan 0.000 0.408 31 L N 3.118 124.281 121.223 -0.100 0.000 2.537 31 L HA 0.379 4.719 4.340 -0.000 0.000 0.224 31 L C 0.819 177.711 176.870 0.036 0.000 1.065 31 L CA 0.823 55.654 54.840 -0.015 0.000 0.860 31 L CB 0.381 42.429 42.059 -0.019 0.000 1.086 31 L HN 0.845 nan 8.230 nan 0.000 0.482 32 G N -0.573 108.211 108.800 -0.026 0.000 2.362 32 G HA2 0.084 4.044 3.960 -0.000 0.000 0.288 32 G HA3 0.084 4.044 3.960 -0.000 0.000 0.288 32 G C -1.349 173.563 174.900 0.020 0.000 1.305 32 G CA -0.007 45.143 45.100 0.082 0.000 0.910 32 G HN 0.109 nan 8.290 nan 0.000 0.518 33 S N -1.645 114.123 115.700 0.114 0.000 2.599 33 S HA 0.907 5.377 4.470 -0.000 0.000 0.294 33 S C -0.232 174.458 174.600 0.149 0.000 1.094 33 S CA 0.119 58.358 58.200 0.065 0.000 0.931 33 S CB 1.695 64.910 63.200 0.024 0.000 1.093 33 S HN 2.289 nan 8.310 nan 0.000 0.488 34 V N -1.849 118.113 119.914 0.081 0.000 3.001 34 V HA 0.827 4.947 4.120 -0.000 0.000 0.314 34 V C -3.167 172.963 176.094 0.061 0.000 1.099 34 V CA -2.913 59.442 62.300 0.091 0.000 0.989 34 V CB 1.120 32.967 31.823 0.041 0.000 1.040 34 V HN 0.750 nan 8.190 nan 0.000 0.434 35 P HA 0.420 nan 4.420 nan 0.000 0.272 35 P C -0.683 176.626 177.300 0.016 0.000 1.230 35 P CA -0.004 63.119 63.100 0.039 0.000 0.788 35 P CB 0.796 32.523 31.700 0.044 0.000 0.949 36 A N 3.267 126.091 122.820 0.007 0.000 2.644 36 A HA 0.413 4.733 4.320 -0.000 0.000 0.343 36 A C 0.248 177.822 177.584 -0.016 0.000 1.324 36 A CA -0.586 51.449 52.037 -0.003 0.000 0.846 36 A CB -0.614 18.386 19.000 0.000 0.000 1.128 36 A HN 0.447 nan 8.150 nan 0.000 0.484 37 M N 1.935 121.521 119.600 -0.024 0.000 2.252 37 M HA 0.100 4.580 4.480 -0.000 0.000 0.329 37 M C 1.093 177.359 176.300 -0.057 0.000 1.101 37 M CA 0.386 55.662 55.300 -0.040 0.000 1.117 37 M CB 0.709 33.279 32.600 -0.051 0.000 1.563 37 M HN 0.807 nan 8.290 nan 0.000 0.445 38 S N 0.190 115.847 115.700 -0.071 0.000 2.687 38 S HA 0.261 4.731 4.470 -0.000 0.000 0.283 38 S C 1.162 175.672 174.600 -0.149 0.000 1.170 38 S CA -0.249 57.889 58.200 -0.102 0.000 1.008 38 S CB 1.359 64.507 63.200 -0.087 0.000 1.026 38 S HN 0.846 nan 8.310 nan 0.000 0.541 39 T N -0.713 113.683 114.554 -0.264 0.000 2.803 39 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 39 T C 1.161 175.743 174.700 -0.196 0.000 1.052 39 T CA 1.687 63.499 62.100 -0.480 0.000 1.136 39 T CB -0.737 67.532 68.868 -0.998 0.000 0.864 39 T HN 0.677 nan 8.240 nan 0.000 0.467 40 E N 1.269 121.402 120.200 -0.112 0.000 2.106 40 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 40 E C 2.343 178.952 176.600 0.015 0.000 0.984 40 E CA 1.144 57.534 56.400 -0.016 0.000 0.806 40 E CB -0.210 29.474 29.700 -0.027 0.000 0.750 40 E HN 0.725 nan 8.360 nan 0.000 0.458 41 E N -0.093 120.091 120.200 -0.027 0.000 2.107 41 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 41 E C 2.005 178.584 176.600 -0.035 0.000 0.982 41 E CA 0.807 57.199 56.400 -0.013 0.000 0.809 41 E CB 0.082 29.755 29.700 -0.045 0.000 0.756 41 E HN 0.051 nan 8.360 nan 0.000 0.459 42 V N 2.030 121.895 119.914 -0.083 0.000 2.343 42 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 42 V C 1.598 177.513 176.094 -0.298 0.000 1.051 42 V CA 1.976 64.143 62.300 -0.222 0.000 1.036 42 V CB -0.398 31.384 31.823 -0.067 0.000 0.654 42 V HN 0.216 nan 8.190 nan 0.000 0.451 43 D N -1.252 119.161 120.400 0.022 0.000 2.182 43 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 43 D C 1.863 178.189 176.300 0.043 0.000 0.986 43 D CA 1.522 55.603 54.000 0.135 0.000 0.847 43 D CB -0.248 40.708 40.800 0.261 0.000 0.942 43 D HN 0.631 nan 8.370 nan 0.000 0.467 44 Y N 1.012 121.268 120.300 -0.073 0.000 2.220 44 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 44 Y C 2.246 178.077 175.900 -0.114 0.000 1.129 44 Y CA 0.903 58.958 58.100 -0.075 0.000 1.161 44 Y CB -0.084 38.329 38.460 -0.079 0.000 0.997 44 Y HN -0.227 nan 8.280 nan 0.000 0.522 45 V N -0.244 119.555 119.914 -0.193 0.000 2.252 45 V HA -0.363 3.756 4.120 -0.000 0.000 0.249 45 V C 2.063 178.033 176.094 -0.206 0.000 1.056 45 V CA 2.204 64.341 62.300 -0.271 0.000 1.022 45 V CB -0.972 30.664 31.823 -0.311 0.000 0.641 45 V HN 0.426 nan 8.190 nan 0.000 0.445 46 Y N 0.518 120.670 120.300 -0.247 0.000 2.181 46 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 46 Y C 2.563 178.319 175.900 -0.241 0.000 1.146 46 Y CA 0.787 58.721 58.100 -0.276 0.000 1.164 46 Y CB -1.479 36.716 38.460 -0.442 0.000 0.982 46 Y HN 0.220 nan 8.280 nan 0.000 0.515 47 A N -0.629 122.150 122.820 -0.068 0.000 1.933 47 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 47 A C 2.481 179.940 177.584 -0.209 0.000 1.175 47 A CA 1.949 53.918 52.037 -0.113 0.000 0.628 47 A CB -0.865 18.076 19.000 -0.100 0.000 0.814 47 A HN 0.409 nan 8.150 nan 0.000 0.444 48 S N 0.089 115.573 115.700 -0.360 0.000 2.355 48 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 48 S C 2.360 176.824 174.600 -0.225 0.000 1.031 48 S CA 1.098 59.076 58.200 -0.370 0.000 0.993 48 S CB -0.569 62.313 63.200 -0.530 0.000 0.859 48 S HN 0.801 nan 8.310 nan 0.000 0.453 49 A N 2.581 125.286 122.820 -0.191 0.000 1.865 49 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 49 A C 2.053 179.574 177.584 -0.105 0.000 1.191 49 A CA 1.446 53.396 52.037 -0.145 0.000 0.623 49 A CB -0.481 18.453 19.000 -0.110 0.000 0.826 49 A HN 0.266 nan 8.150 nan 0.000 0.444 50 K N -0.069 120.278 120.400 -0.089 0.000 2.152 50 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 50 K C 1.915 178.485 176.600 -0.049 0.000 1.048 50 K CA 1.674 57.924 56.287 -0.061 0.000 0.933 50 K CB -0.341 32.128 32.500 -0.052 0.000 0.721 50 K HN 0.629 nan 8.250 nan 0.000 0.447 51 K N 0.501 120.860 120.400 -0.069 0.000 2.103 51 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 51 K C 1.921 178.498 176.600 -0.038 0.000 1.052 51 K CA 0.943 57.199 56.287 -0.053 0.000 0.945 51 K CB 0.056 32.511 32.500 -0.074 0.000 0.722 51 K HN 0.083 nan 8.250 nan 0.000 0.443 52 A N 0.718 123.504 122.820 -0.057 0.000 2.072 52 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 52 A C 1.986 179.585 177.584 0.024 0.000 1.156 52 A CA 0.565 52.580 52.037 -0.036 0.000 0.701 52 A CB -0.285 18.655 19.000 -0.100 0.000 0.816 52 A HN 0.314 nan 8.150 nan 0.000 0.458 53 Q N 0.155 119.965 119.800 0.016 0.000 2.077 53 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 53 Q C -0.687 175.380 176.000 0.112 0.000 0.989 53 Q CA 2.283 58.134 55.803 0.081 0.000 0.853 53 Q CB -1.152 27.611 28.738 0.043 0.000 0.907 53 Q HN 0.427 nan 8.270 nan 0.000 0.418 54 P HA -0.099 nan 4.420 nan 0.000 0.216 54 P C 0.695 178.032 177.300 0.061 0.000 1.150 54 P CA 2.013 65.143 63.100 0.049 0.000 0.837 54 P CB -0.274 31.442 31.700 0.027 0.000 0.786 55 A N -1.510 121.362 122.820 0.086 0.000 2.016 55 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 55 A C 2.146 179.825 177.584 0.159 0.000 1.162 55 A CA 0.653 52.748 52.037 0.096 0.000 0.662 55 A CB -1.723 17.333 19.000 0.093 0.000 0.812 55 A HN 0.305 nan 8.150 nan 0.000 0.450 56 W N 0.753 122.036 121.300 -0.028 0.000 2.418 56 W HA -0.107 4.553 4.660 -0.000 0.000 0.292 56 W C 2.213 178.705 176.519 -0.045 0.000 1.213 56 W CA 1.299 58.626 57.345 -0.030 0.000 1.283 56 W CB -0.153 29.285 29.460 -0.036 0.000 1.119 56 W HN 0.369 nan 8.180 nan 0.000 0.542 57 R N 0.901 121.415 120.500 0.024 0.000 2.115 57 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 57 R C 2.230 178.418 176.300 -0.187 0.000 1.111 57 R CA 1.566 57.585 56.100 -0.136 0.000 0.976 57 R CB -0.603 29.677 30.300 -0.033 0.000 0.870 57 R HN 0.085 nan 8.270 nan 0.000 0.445 58 A N 1.138 123.897 122.820 -0.100 0.000 2.172 58 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 58 A C 1.062 178.569 177.584 -0.128 0.000 1.154 58 A CA 0.358 52.340 52.037 -0.091 0.000 0.701 58 A CB -0.234 18.746 19.000 -0.032 0.000 0.789 58 A HN 0.221 nan 8.150 nan 0.000 0.465 59 L N 0.633 121.743 121.223 -0.187 0.000 2.472 59 L HA 0.173 4.513 4.340 -0.000 0.000 0.260 59 L C 1.173 177.881 176.870 -0.271 0.000 1.209 59 L CA -0.252 54.467 54.840 -0.203 0.000 0.817 59 L CB 0.683 42.579 42.059 -0.272 0.000 1.106 59 L HN 0.421 nan 8.230 nan 0.000 0.479 60 S N -0.530 115.050 115.700 -0.200 0.000 2.617 60 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 60 S C 0.853 175.314 174.600 -0.231 0.000 1.292 60 S CA -0.469 57.623 58.200 -0.180 0.000 1.010 60 S CB 0.556 63.715 63.200 -0.069 0.000 0.944 60 S HN 0.425 nan 8.310 nan 0.000 0.536 61 Y N 0.991 121.218 120.300 -0.121 0.000 2.128 61 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 61 Y C 2.266 178.103 175.900 -0.105 0.000 1.154 61 Y CA 1.687 59.713 58.100 -0.123 0.000 1.149 61 Y CB -0.489 37.919 38.460 -0.086 0.000 0.976 61 Y HN 0.723 nan 8.280 nan 0.000 0.505 62 I N 0.177 120.796 120.570 0.082 0.000 2.248 62 I HA -0.363 3.807 4.170 -0.000 0.000 0.248 62 I C 1.903 178.011 176.117 -0.016 0.000 1.107 62 I CA 1.735 63.054 61.300 0.032 0.000 1.373 62 I CB -0.160 37.853 38.000 0.022 0.000 1.055 62 I HN 0.378 nan 8.210 nan 0.000 0.418 63 E N 0.236 120.400 120.200 -0.060 0.000 2.072 63 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 63 E C 2.292 178.857 176.600 -0.058 0.000 0.985 63 E CA 1.008 57.351 56.400 -0.096 0.000 0.801 63 E CB -0.122 29.526 29.700 -0.086 0.000 0.750 63 E HN 0.517 nan 8.360 nan 0.000 0.452 64 R N 0.523 120.955 120.500 -0.112 0.000 2.092 64 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 64 R C 2.390 178.750 176.300 0.099 0.000 1.119 64 R CA 0.958 57.010 56.100 -0.081 0.000 0.970 64 R CB -0.265 29.764 30.300 -0.451 0.000 0.864 64 R HN 0.104 nan 8.270 nan 0.000 0.440 65 A N 1.570 124.404 122.820 0.024 0.000 1.877 65 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 65 A C 2.428 180.018 177.584 0.010 0.000 1.186 65 A CA 1.685 53.709 52.037 -0.021 0.000 0.620 65 A CB -0.724 18.284 19.000 0.014 0.000 0.822 65 A HN 0.374 nan 8.150 nan 0.000 0.443 66 A N -1.297 121.560 122.820 0.061 0.000 1.917 66 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 66 A C 2.114 179.711 177.584 0.021 0.000 1.182 66 A CA 1.765 53.828 52.037 0.043 0.000 0.633 66 A CB -0.991 17.948 19.000 -0.101 0.000 0.819 66 A HN 0.660 nan 8.150 nan 0.000 0.448 67 Y N -0.217 120.141 120.300 0.097 0.000 2.165 67 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 67 Y C 2.293 178.217 175.900 0.040 0.000 1.155 67 Y CA 1.334 59.505 58.100 0.118 0.000 1.164 67 Y CB -0.206 38.422 38.460 0.281 0.000 0.978 67 Y HN 0.204 nan 8.280 nan 0.000 0.513 68 L N -1.299 120.025 121.223 0.170 0.000 2.093 68 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 68 L C 2.323 179.136 176.870 -0.095 0.000 1.085 68 L CA 0.953 55.788 54.840 -0.009 0.000 0.755 68 L CB -0.621 41.412 42.059 -0.043 0.000 0.904 68 L HN 0.369 nan 8.230 nan 0.000 0.435 69 H N 0.108 119.180 119.070 0.005 0.000 2.353 69 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 69 H C 2.205 177.504 175.328 -0.047 0.000 1.090 69 H CA 1.527 57.559 56.048 -0.026 0.000 1.327 69 H CB 0.055 29.803 29.762 -0.024 0.000 1.383 69 H HN 0.182 nan 8.280 nan 0.000 0.508 70 K N 0.771 121.225 120.400 0.090 0.000 2.032 70 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 70 K C 2.191 178.760 176.600 -0.050 0.000 1.048 70 K CA 1.224 57.526 56.287 0.025 0.000 0.927 70 K CB -0.332 32.196 32.500 0.047 0.000 0.712 70 K HN -0.035 nan 8.250 nan 0.000 0.441 71 V N 1.117 120.951 119.914 -0.134 0.000 2.255 71 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 71 V C 2.407 178.357 176.094 -0.240 0.000 1.051 71 V CA 2.150 64.255 62.300 -0.326 0.000 1.018 71 V CB -0.988 30.384 31.823 -0.751 0.000 0.641 71 V HN 0.556 nan 8.190 nan 0.000 0.445 72 A N -0.386 122.337 122.820 -0.160 0.000 1.972 72 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 72 A C 1.970 179.521 177.584 -0.055 0.000 1.169 72 A CA 2.014 53.996 52.037 -0.093 0.000 0.635 72 A CB -0.601 18.383 19.000 -0.026 0.000 0.810 72 A HN 0.565 nan 8.150 nan 0.000 0.446 73 D N 0.116 120.494 120.400 -0.035 0.000 2.097 73 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 73 D C 1.842 178.121 176.300 -0.035 0.000 0.989 73 D CA 1.220 55.206 54.000 -0.024 0.000 0.827 73 D CB -0.359 40.433 40.800 -0.013 0.000 0.966 73 D HN 0.535 nan 8.370 nan 0.000 0.456 74 I N 0.608 121.146 120.570 -0.052 0.000 2.208 74 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 74 I C 2.419 178.507 176.117 -0.047 0.000 1.097 74 I CA 0.688 61.959 61.300 -0.048 0.000 1.363 74 I CB -0.184 37.778 38.000 -0.063 0.000 1.051 74 I HN -0.011 nan 8.210 nan 0.000 0.413 75 L N -0.505 120.677 121.223 -0.069 0.000 2.046 75 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 75 L C 2.680 179.529 176.870 -0.036 0.000 1.077 75 L CA 1.054 55.861 54.840 -0.055 0.000 0.747 75 L CB -0.431 41.584 42.059 -0.073 0.000 0.896 75 L HN 0.295 nan 8.230 nan 0.000 0.432 76 M N -0.709 118.871 119.600 -0.034 0.000 2.132 76 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 76 M C 2.341 178.631 176.300 -0.017 0.000 1.065 76 M CA 1.512 56.797 55.300 -0.025 0.000 1.122 76 M CB -1.183 31.405 32.600 -0.020 0.000 1.365 76 M HN 0.213 nan 8.290 nan 0.000 0.411 77 R N 0.445 120.935 120.500 -0.016 0.000 2.091 77 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 77 R C 0.508 176.806 176.300 -0.002 0.000 1.136 77 R CA 1.708 57.804 56.100 -0.008 0.000 0.959 77 R CB -0.018 30.277 30.300 -0.008 0.000 0.856 77 R HN 0.274 nan 8.270 nan 0.000 0.437 78 D N 0.270 120.667 120.400 -0.005 0.000 2.342 78 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 78 D C 1.195 177.497 176.300 0.002 0.000 1.101 78 D CA 0.271 54.273 54.000 0.004 0.000 0.837 78 D CB 0.307 41.111 40.800 0.007 0.000 0.938 78 D HN 0.453 nan 8.370 nan 0.000 0.508 79 K N 0.900 121.294 120.400 -0.010 0.000 2.127 79 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 79 K C 1.314 177.895 176.600 -0.031 0.000 1.047 79 K CA 1.271 57.541 56.287 -0.028 0.000 0.927 79 K CB -0.087 32.389 32.500 -0.040 0.000 0.716 79 K HN -0.029 nan 8.250 nan 0.000 0.450 80 E N 1.054 121.262 120.200 0.014 0.000 2.112 80 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 80 E C 1.956 178.620 176.600 0.107 0.000 0.979 80 E CA 0.935 57.383 56.400 0.081 0.000 0.814 80 E CB 0.039 29.823 29.700 0.139 0.000 0.762 80 E HN 0.384 nan 8.360 nan 0.000 0.460 81 K N 0.906 121.348 120.400 0.069 0.000 2.057 81 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 81 K C 1.913 178.550 176.600 0.061 0.000 1.049 81 K CA 1.324 57.652 56.287 0.069 0.000 0.931 81 K CB -0.116 32.413 32.500 0.047 0.000 0.714 81 K HN 0.128 nan 8.250 nan 0.000 0.440 82 I N 0.675 121.264 120.570 0.033 0.000 2.333 82 I HA -0.097 4.073 4.170 -0.000 0.000 0.246 82 I C 2.554 178.669 176.117 -0.003 0.000 1.106 82 I CA 1.115 62.427 61.300 0.020 0.000 1.411 82 I CB -0.551 37.458 38.000 0.014 0.000 1.082 82 I HN 0.343 nan 8.210 nan 0.000 0.420 83 G N 0.715 109.484 108.800 -0.051 0.000 2.432 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 83 G C 1.863 176.726 174.900 -0.062 0.000 1.135 83 G CA 0.860 45.871 45.100 -0.148 0.000 0.767 83 G HN 0.474 nan 8.290 nan 0.000 0.550 84 A N 0.933 123.824 122.820 0.118 0.000 1.858 84 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 84 A C 2.403 180.076 177.584 0.149 0.000 1.190 84 A CA 1.397 53.604 52.037 0.283 0.000 0.617 84 A CB -0.370 18.783 19.000 0.256 0.000 0.827 84 A HN 0.368 nan 8.150 nan 0.000 0.443 85 I N -0.854 119.770 120.570 0.090 0.000 2.163 85 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 85 I C 2.424 178.565 176.117 0.039 0.000 1.081 85 I CA 1.079 62.414 61.300 0.058 0.000 1.353 85 I CB -0.462 37.562 38.000 0.041 0.000 1.054 85 I HN 0.355 nan 8.210 nan 0.000 0.407 86 L N 0.838 122.073 121.223 0.020 0.000 2.010 86 L HA -0.311 4.029 4.340 -0.000 0.000 0.219 86 L C 2.673 179.552 176.870 0.015 0.000 1.077 86 L CA 2.263 57.107 54.840 0.007 0.000 0.773 86 L CB -1.227 40.817 42.059 -0.026 0.000 0.892 86 L HN 0.235 nan 8.230 nan 0.000 0.436 87 S N -1.143 114.568 115.700 0.019 0.000 2.370 87 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 87 S C 2.026 176.673 174.600 0.078 0.000 1.033 87 S CA 1.835 60.060 58.200 0.043 0.000 1.011 87 S CB -0.162 63.108 63.200 0.116 0.000 0.852 87 S HN 0.613 nan 8.310 nan 0.000 0.457 88 K N 0.387 120.837 120.400 0.083 0.000 2.062 88 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 88 K C 2.337 178.984 176.600 0.078 0.000 1.051 88 K CA 1.286 57.622 56.287 0.081 0.000 0.941 88 K CB -0.224 32.320 32.500 0.074 0.000 0.719 88 K HN 0.477 nan 8.250 nan 0.000 0.440 89 E N 0.848 121.086 120.200 0.065 0.000 2.110 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 89 E C 1.274 177.937 176.600 0.106 0.000 0.988 89 E CA 1.401 57.841 56.400 0.066 0.000 0.804 89 E CB 0.348 30.071 29.700 0.038 0.000 0.745 89 E HN 0.210 nan 8.360 nan 0.000 0.458 90 V N -3.570 116.424 119.914 0.132 0.000 3.176 90 V HA 0.581 4.701 4.120 -0.000 0.000 0.332 90 V C 0.450 176.699 176.094 0.260 0.000 1.414 90 V CA 0.159 62.594 62.300 0.225 0.000 1.133 90 V CB 0.032 32.041 31.823 0.310 0.000 1.088 90 V HN 0.185 nan 8.190 nan 0.000 0.473 91 A N 0.369 123.294 122.820 0.176 0.000 2.745 91 A HA -0.281 4.039 4.320 -0.000 0.000 0.296 91 A C 0.478 178.211 177.584 0.248 0.000 1.500 91 A CA 1.737 53.880 52.037 0.176 0.000 0.766 91 A CB -1.994 17.096 19.000 0.150 0.000 1.030 91 A HN 0.948 nan 8.150 nan 0.000 0.489 92 K N 0.405 120.896 120.400 0.151 0.000 2.185 92 K HA 0.491 4.811 4.320 -0.000 0.000 0.269 92 K C 0.870 177.461 176.600 -0.015 0.000 0.987 92 K CA 0.062 56.343 56.287 -0.010 0.000 0.865 92 K CB 0.884 33.188 32.500 -0.327 0.000 1.090 92 K HN 0.943 nan 8.250 nan 0.000 0.450 93 G N 3.249 112.048 108.800 -0.002 0.000 2.163 93 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 93 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 93 G C 0.403 175.315 174.900 0.019 0.000 1.148 93 G CA 0.158 45.277 45.100 0.030 0.000 0.880 93 G HN 0.904 nan 8.290 nan 0.000 0.466 94 Y N 2.016 122.304 120.300 -0.021 0.000 2.102 94 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 94 Y C 2.727 178.610 175.900 -0.029 0.000 1.178 94 Y CA 2.467 60.554 58.100 -0.021 0.000 1.146 94 Y CB 0.027 38.482 38.460 -0.009 0.000 0.968 94 Y HN 0.600 nan 8.280 nan 0.000 0.504 95 K N -0.818 119.563 120.400 -0.031 0.000 2.057 95 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 95 K C 2.527 179.029 176.600 -0.164 0.000 1.050 95 K CA 1.301 57.526 56.287 -0.104 0.000 0.935 95 K CB -0.383 32.127 32.500 0.017 0.000 0.715 95 K HN 0.193 nan 8.250 nan 0.000 0.439 96 S N 0.460 116.080 115.700 -0.133 0.000 2.383 96 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 96 S C 1.964 176.442 174.600 -0.203 0.000 1.030 96 S CA 1.278 59.384 58.200 -0.156 0.000 1.002 96 S CB -0.139 62.954 63.200 -0.178 0.000 0.829 96 S HN 0.418 nan 8.310 nan 0.000 0.467 97 A N 0.242 122.917 122.820 -0.241 0.000 1.969 97 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 97 A C 2.221 179.659 177.584 -0.244 0.000 1.169 97 A CA 1.401 53.293 52.037 -0.242 0.000 0.635 97 A CB -0.581 18.287 19.000 -0.220 0.000 0.810 97 A HN 0.422 nan 8.150 nan 0.000 0.445 98 V N -1.061 118.650 119.914 -0.338 0.000 2.488 98 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 98 V C 2.696 178.690 176.094 -0.166 0.000 1.046 98 V CA 1.916 64.046 62.300 -0.283 0.000 1.053 98 V CB -0.403 31.194 31.823 -0.378 0.000 0.679 98 V HN 0.571 nan 8.190 nan 0.000 0.458 99 S N -0.359 115.249 115.700 -0.154 0.000 2.359 99 S HA -0.286 4.184 4.470 -0.000 0.000 0.224 99 S C 2.091 176.646 174.600 -0.076 0.000 1.035 99 S CA 2.117 60.257 58.200 -0.099 0.000 1.018 99 S CB -0.256 62.890 63.200 -0.089 0.000 0.876 99 S HN 0.756 nan 8.310 nan 0.000 0.448 100 E N 0.143 120.299 120.200 -0.073 0.000 2.153 100 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 100 E C 1.767 178.349 176.600 -0.030 0.000 0.988 100 E CA 1.335 57.724 56.400 -0.020 0.000 0.811 100 E CB 0.017 29.718 29.700 0.003 0.000 0.746 100 E HN 0.419 nan 8.360 nan 0.000 0.466 101 V N 0.321 120.203 119.914 -0.054 0.000 2.591 101 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 101 V C 2.320 178.387 176.094 -0.046 0.000 1.053 101 V CA 1.014 63.287 62.300 -0.044 0.000 1.068 101 V CB 0.118 31.908 31.823 -0.054 0.000 0.689 101 V HN 0.185 nan 8.190 nan 0.000 0.462 102 V N 0.471 120.352 119.914 -0.054 0.000 2.379 102 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 102 V C 2.603 178.668 176.094 -0.048 0.000 1.044 102 V CA 2.254 64.525 62.300 -0.048 0.000 1.036 102 V CB -0.697 31.096 31.823 -0.050 0.000 0.664 102 V HN 0.537 nan 8.190 nan 0.000 0.453 103 R N 0.227 120.693 120.500 -0.057 0.000 2.120 103 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 103 R C 2.155 178.415 176.300 -0.067 0.000 1.123 103 R CA 2.203 58.259 56.100 -0.072 0.000 0.975 103 R CB -0.635 29.611 30.300 -0.090 0.000 0.866 103 R HN 0.519 nan 8.270 nan 0.000 0.446 104 T N 0.237 114.759 114.554 -0.053 0.000 2.737 104 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 104 T C 1.860 176.536 174.700 -0.040 0.000 1.038 104 T CA 1.326 63.399 62.100 -0.044 0.000 1.144 104 T CB -0.417 68.433 68.868 -0.029 0.000 0.866 104 T HN 0.463 nan 8.240 nan 0.000 0.434 105 A N 1.722 124.518 122.820 -0.040 0.000 1.908 105 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 105 A C 2.207 179.787 177.584 -0.007 0.000 1.181 105 A CA 1.738 53.754 52.037 -0.035 0.000 0.627 105 A CB -0.604 18.376 19.000 -0.032 0.000 0.818 105 A HN 0.583 nan 8.150 nan 0.000 0.445 106 E N -0.422 119.772 120.200 -0.009 0.000 2.058 106 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 106 E C 1.905 178.526 176.600 0.035 0.000 0.997 106 E CA 1.369 57.777 56.400 0.013 0.000 0.801 106 E CB -0.324 29.361 29.700 -0.024 0.000 0.746 106 E HN 0.697 nan 8.360 nan 0.000 0.450 107 I N 0.974 121.537 120.570 -0.010 0.000 2.226 107 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 107 I C 2.327 178.472 176.117 0.047 0.000 1.100 107 I CA 1.018 62.317 61.300 -0.003 0.000 1.374 107 I CB -0.149 37.823 38.000 -0.048 0.000 1.057 107 I HN 0.122 nan 8.210 nan 0.000 0.413 108 I N 0.554 121.134 120.570 0.018 0.000 2.179 108 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 108 I C 2.020 178.132 176.117 -0.010 0.000 1.088 108 I CA 1.817 63.118 61.300 0.002 0.000 1.357 108 I CB -0.551 37.422 38.000 -0.045 0.000 1.051 108 I HN 0.295 nan 8.210 nan 0.000 0.409 109 N N -0.162 118.559 118.700 0.035 0.000 2.142 109 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 109 N C 1.951 177.516 175.510 0.092 0.000 1.023 109 N CA 1.040 54.135 53.050 0.075 0.000 0.852 109 N CB -0.220 38.389 38.487 0.203 0.000 0.998 109 N HN 0.255 nan 8.380 nan 0.000 0.424 110 Y N 1.434 121.739 120.300 0.008 0.000 2.165 110 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 110 Y C 2.318 178.212 175.900 -0.010 0.000 1.155 110 Y CA 1.536 59.639 58.100 0.006 0.000 1.164 110 Y CB -0.229 38.228 38.460 -0.005 0.000 0.978 110 Y HN 0.067 nan 8.280 nan 0.000 0.513 111 A N 0.079 123.002 122.820 0.173 0.000 1.902 111 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 111 A C 2.391 179.972 177.584 -0.006 0.000 1.181 111 A CA 1.745 53.836 52.037 0.090 0.000 0.623 111 A CB -1.461 17.588 19.000 0.081 0.000 0.818 111 A HN 0.561 nan 8.150 nan 0.000 0.443 112 A N -0.484 122.291 122.820 -0.075 0.000 1.883 112 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 112 A C 1.971 179.497 177.584 -0.097 0.000 1.186 112 A CA 1.830 53.779 52.037 -0.148 0.000 0.624 112 A CB -0.402 18.307 19.000 -0.486 0.000 0.822 112 A HN 0.447 nan 8.150 nan 0.000 0.444 113 E N -0.753 119.389 120.200 -0.096 0.000 2.158 113 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 113 E C 1.937 178.437 176.600 -0.166 0.000 0.982 113 E CA 1.233 57.579 56.400 -0.090 0.000 0.823 113 E CB -0.176 29.475 29.700 -0.082 0.000 0.766 113 E HN 0.768 nan 8.360 nan 0.000 0.468 114 E N 0.455 120.533 120.200 -0.203 0.000 2.028 114 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 114 E C 2.093 178.620 176.600 -0.121 0.000 0.988 114 E CA 1.485 57.779 56.400 -0.177 0.000 0.799 114 E CB -0.664 28.976 29.700 -0.100 0.000 0.755 114 E HN 0.203 nan 8.360 nan 0.000 0.447 115 G N 0.911 109.667 108.800 -0.073 0.000 2.450 115 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 115 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 115 G C 1.514 176.330 174.900 -0.139 0.000 1.130 115 G CA 1.203 46.270 45.100 -0.055 0.000 0.760 115 G HN 0.407 nan 8.290 nan 0.000 0.557 116 L N -1.538 119.616 121.223 -0.115 0.000 2.275 116 L HA 0.289 4.629 4.340 -0.000 0.000 0.215 116 L C 2.056 178.712 176.870 -0.357 0.000 1.119 116 L CA 1.207 55.943 54.840 -0.174 0.000 0.790 116 L CB -0.194 41.853 42.059 -0.021 0.000 0.919 116 L HN -0.018 nan 8.230 nan 0.000 0.443 117 R N -0.632 119.705 120.500 -0.273 0.000 2.480 117 R HA 0.295 4.635 4.340 -0.000 0.000 0.277 117 R C -0.074 176.072 176.300 -0.257 0.000 1.008 117 R CA -0.467 55.491 56.100 -0.237 0.000 1.090 117 R CB -0.002 30.202 30.300 -0.160 0.000 1.234 117 R HN 0.223 nan 8.270 nan 0.000 0.549 118 M N 1.289 120.668 119.600 -0.369 0.000 2.238 118 M HA 0.064 4.544 4.480 -0.000 0.000 0.350 118 M C -0.289 175.869 176.300 -0.237 0.000 1.321 118 M CA 0.573 55.708 55.300 -0.274 0.000 1.097 118 M CB 0.684 33.122 32.600 -0.271 0.000 1.713 118 M HN 0.003 nan 8.290 nan 0.000 0.455 119 E N 0.930 121.050 120.200 -0.134 0.000 2.244 119 E HA 0.709 5.059 4.350 -0.000 0.000 0.266 119 E C -0.061 176.511 176.600 -0.047 0.000 0.914 119 E CA -0.758 55.589 56.400 -0.088 0.000 0.794 119 E CB 1.574 31.231 29.700 -0.072 0.000 1.210 119 E HN 0.815 nan 8.360 nan 0.000 0.414 120 G N 0.742 109.528 108.800 -0.024 0.000 2.557 120 G HA2 0.504 4.464 3.960 -0.000 0.000 0.302 120 G HA3 0.504 4.464 3.960 -0.000 0.000 0.302 120 G C -0.835 174.064 174.900 -0.002 0.000 1.311 120 G CA -0.480 44.619 45.100 -0.003 0.000 1.030 120 G HN 0.574 nan 8.290 nan 0.000 0.509 121 E N -1.910 118.294 120.200 0.006 0.000 2.369 121 E HA 0.580 4.930 4.350 -0.000 0.000 0.270 121 E C -1.675 174.930 176.600 0.008 0.000 0.909 121 E CA -0.962 55.440 56.400 0.004 0.000 0.775 121 E CB 2.451 32.152 29.700 0.001 0.000 1.270 121 E HN 0.205 nan 8.360 nan 0.000 0.445 122 V N 2.334 122.251 119.914 0.004 0.000 2.378 122 V HA 0.348 4.467 4.120 -0.000 0.000 0.288 122 V C -0.364 175.723 176.094 -0.012 0.000 1.016 122 V CA -0.659 61.640 62.300 -0.001 0.000 0.840 122 V CB 0.787 32.612 31.823 0.004 0.000 0.994 122 V HN 0.530 nan 8.190 nan 0.000 0.431 123 L N 3.956 125.165 121.223 -0.023 0.000 2.331 123 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 123 L C -0.047 176.800 176.870 -0.039 0.000 1.022 123 L CA -0.714 54.112 54.840 -0.023 0.000 0.812 123 L CB 1.796 43.842 42.059 -0.021 0.000 1.257 123 L HN 0.479 nan 8.230 nan 0.000 0.435 124 E N 1.276 121.463 120.200 -0.022 0.000 2.156 124 E HA 0.188 4.538 4.350 -0.000 0.000 0.279 124 E C 0.692 177.290 176.600 -0.004 0.000 0.965 124 E CA -0.247 56.138 56.400 -0.026 0.000 0.789 124 E CB 1.997 31.690 29.700 -0.011 0.000 1.098 124 E HN 0.803 nan 8.360 nan 0.000 0.397 125 G N 2.785 111.572 108.800 -0.021 0.000 2.432 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 125 G C 1.278 176.211 174.900 0.056 0.000 1.135 125 G CA 0.731 45.839 45.100 0.013 0.000 0.767 125 G HN 0.585 nan 8.290 nan 0.000 0.550 126 G N 0.280 109.095 108.800 0.025 0.000 2.559 126 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.216 126 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.216 126 G C 1.896 176.815 174.900 0.031 0.000 1.126 126 G CA 1.100 46.214 45.100 0.023 0.000 0.778 126 G HN 0.405 nan 8.290 nan 0.000 0.543 127 S N -0.491 115.241 115.700 0.053 0.000 2.428 127 S HA 0.048 4.518 4.470 -0.000 0.000 0.230 127 S C 1.634 176.291 174.600 0.094 0.000 1.014 127 S CA 0.457 58.694 58.200 0.061 0.000 0.957 127 S CB -0.149 63.095 63.200 0.073 0.000 0.784 127 S HN 0.459 nan 8.310 nan 0.000 0.499 128 F N 1.610 121.550 119.950 -0.017 0.000 2.500 128 F HA 0.271 4.798 4.527 -0.000 0.000 0.285 128 F C 0.554 176.346 175.800 -0.013 0.000 1.088 128 F CA 0.136 58.128 58.000 -0.014 0.000 1.432 128 F CB 0.653 39.645 39.000 -0.014 0.000 1.131 128 F HN 0.101 nan 8.300 nan 0.000 0.582 129 E N -0.589 119.677 120.200 0.110 0.000 2.321 129 E HA 0.479 4.829 4.350 -0.000 0.000 0.281 129 E C -0.033 176.582 176.600 0.024 0.000 0.910 129 E CA -0.172 56.248 56.400 0.033 0.000 0.770 129 E CB 1.641 31.407 29.700 0.109 0.000 1.225 129 E HN 0.037 nan 8.360 nan 0.000 0.417 130 A N 3.680 126.496 122.820 -0.007 0.000 1.892 130 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 130 A C 2.212 179.799 177.584 0.004 0.000 1.188 130 A CA 2.319 54.353 52.037 -0.005 0.000 0.631 130 A CB -1.037 17.954 19.000 -0.015 0.000 0.822 130 A HN 0.912 nan 8.150 nan 0.000 0.447 131 A N -1.094 121.732 122.820 0.010 0.000 2.125 131 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 131 A C 1.917 179.509 177.584 0.014 0.000 1.156 131 A CA 1.691 53.736 52.037 0.012 0.000 0.671 131 A CB -0.437 18.572 19.000 0.015 0.000 0.794 131 A HN 0.405 nan 8.150 nan 0.000 0.459 132 S N -0.653 115.060 115.700 0.021 0.000 2.574 132 S HA 0.076 4.546 4.470 -0.000 0.000 0.242 132 S C 1.459 176.059 174.600 -0.001 0.000 0.982 132 S CA 0.221 58.429 58.200 0.014 0.000 0.977 132 S CB 0.106 63.326 63.200 0.032 0.000 0.814 132 S HN 0.828 nan 8.310 nan 0.000 0.464 133 K N 1.669 122.067 120.400 -0.002 0.000 2.211 133 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 133 K C 1.082 177.666 176.600 -0.027 0.000 1.047 133 K CA 1.137 57.418 56.287 -0.011 0.000 0.935 133 K CB -0.069 32.427 32.500 -0.007 0.000 0.728 133 K HN 0.009 nan 8.250 nan 0.000 0.452 134 K N 1.267 121.649 120.400 -0.031 0.000 2.404 134 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 134 K C 0.125 176.666 176.600 -0.099 0.000 1.023 134 K CA 0.167 56.425 56.287 -0.047 0.000 1.094 134 K CB 0.437 32.925 32.500 -0.020 0.000 0.841 134 K HN 0.201 nan 8.250 nan 0.000 0.523 135 K N 1.918 122.259 120.400 -0.099 0.000 2.172 135 K HA 0.303 4.623 4.320 -0.000 0.000 0.276 135 K C -0.308 176.169 176.600 -0.204 0.000 1.013 135 K CA -0.390 55.804 56.287 -0.154 0.000 0.913 135 K CB 0.570 33.018 32.500 -0.085 0.000 1.055 135 K HN 0.042 nan 8.250 nan 0.000 0.461 136 I N -0.123 120.234 120.570 -0.356 0.000 2.865 136 I HA 0.639 4.809 4.170 -0.000 0.000 0.302 136 I C -1.213 174.738 176.117 -0.277 0.000 1.140 136 I CA -1.088 60.027 61.300 -0.309 0.000 1.021 136 I CB 2.397 40.190 38.000 -0.345 0.000 1.233 136 I HN 0.534 nan 8.210 nan 0.000 0.427 137 A N 4.706 127.444 122.820 -0.137 0.000 2.303 137 A HA 0.739 5.059 4.320 -0.000 0.000 0.320 137 A C -0.675 176.900 177.584 -0.014 0.000 1.192 137 A CA -0.623 51.377 52.037 -0.062 0.000 0.821 137 A CB 1.322 20.298 19.000 -0.040 0.000 1.188 137 A HN 0.579 nan 8.150 nan 0.000 0.492 138 V N 4.069 124.013 119.914 0.049 0.000 2.318 138 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 138 V C -0.284 175.844 176.094 0.057 0.000 1.030 138 V CA -0.349 61.997 62.300 0.076 0.000 0.844 138 V CB 0.985 32.902 31.823 0.156 0.000 1.015 138 V HN 0.597 nan 8.190 nan 0.000 0.460 139 V N 6.638 126.573 119.914 0.036 0.000 2.347 139 V HA 0.562 4.682 4.120 -0.000 0.000 0.280 139 V C 0.144 176.257 176.094 0.030 0.000 1.021 139 V CA -0.671 61.647 62.300 0.029 0.000 0.847 139 V CB 1.266 33.098 31.823 0.016 0.000 0.990 139 V HN 0.832 nan 8.190 nan 0.000 0.444 140 R N 3.606 124.128 120.500 0.037 0.000 2.803 140 R HA 0.638 4.978 4.340 -0.000 0.000 0.276 140 R C -0.485 175.844 176.300 0.047 0.000 0.978 140 R CA -0.987 55.139 56.100 0.042 0.000 0.939 140 R CB 2.276 32.607 30.300 0.053 0.000 1.179 140 R HN 0.564 nan 8.270 nan 0.000 0.472 141 R N 1.597 122.131 120.500 0.057 0.000 2.539 141 R HA 0.199 4.539 4.340 -0.000 0.000 0.275 141 R C -0.273 176.074 176.300 0.079 0.000 1.077 141 R CA -0.010 56.128 56.100 0.064 0.000 1.097 141 R CB 0.798 31.137 30.300 0.064 0.000 1.018 141 R HN 0.606 nan 8.270 nan 0.000 0.483 142 E N 2.066 122.302 120.200 0.061 0.000 2.367 142 E HA 0.349 4.699 4.350 -0.000 0.000 0.273 142 E C -2.469 174.158 176.600 0.045 0.000 0.903 142 E CA -2.085 54.344 56.400 0.047 0.000 0.764 142 E CB 2.859 32.580 29.700 0.035 0.000 1.252 142 E HN 0.323 nan 8.360 nan 0.000 0.446 143 P HA -0.018 nan 4.420 nan 0.000 0.274 143 P C 0.858 178.184 177.300 0.043 0.000 1.246 143 P CA -0.113 63.010 63.100 0.039 0.000 0.795 143 P CB 0.792 32.518 31.700 0.045 0.000 1.006 144 V N -1.854 118.088 119.914 0.047 0.000 2.788 144 V HA 0.305 4.425 4.120 -0.000 0.000 0.251 144 V C 1.272 177.399 176.094 0.056 0.000 1.068 144 V CA 1.576 63.918 62.300 0.071 0.000 1.090 144 V CB -1.328 30.575 31.823 0.133 0.000 0.710 144 V HN 0.867 nan 8.190 nan 0.000 0.467 145 G N 0.772 109.600 108.800 0.046 0.000 2.039 145 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.207 145 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.207 145 G C -0.728 174.183 174.900 0.019 0.000 1.133 145 G CA -0.134 44.984 45.100 0.031 0.000 1.296 145 G HN 0.811 nan 8.290 nan 0.000 0.459 146 L N 1.901 123.118 121.223 -0.010 0.000 2.272 146 L HA 0.825 5.165 4.340 -0.000 0.000 0.289 146 L C -0.218 176.645 176.870 -0.011 0.000 1.032 146 L CA -0.851 53.962 54.840 -0.044 0.000 0.810 146 L CB 1.717 43.700 42.059 -0.128 0.000 1.205 146 L HN 0.532 nan 8.230 nan 0.000 0.422 147 V N 6.100 126.021 119.914 0.012 0.000 2.435 147 V HA 0.399 4.519 4.120 -0.000 0.000 0.290 147 V C -0.332 175.810 176.094 0.081 0.000 1.030 147 V CA -0.629 61.717 62.300 0.076 0.000 0.881 147 V CB 1.546 33.383 31.823 0.023 0.000 0.983 147 V HN 0.713 nan 8.190 nan 0.000 0.445 148 L N 5.504 126.807 121.223 0.134 0.000 2.262 148 L HA 0.811 5.151 4.340 -0.000 0.000 0.288 148 L C 0.252 177.255 176.870 0.223 0.000 1.035 148 L CA -0.066 54.868 54.840 0.157 0.000 0.820 148 L CB 0.740 42.882 42.059 0.137 0.000 1.204 148 L HN 0.726 nan 8.230 nan 0.000 0.424 149 A N 6.769 129.730 122.820 0.235 0.000 2.276 149 A HA 0.780 5.100 4.320 -0.000 0.000 0.316 149 A C -0.633 177.172 177.584 0.369 0.000 1.229 149 A CA -0.433 51.767 52.037 0.273 0.000 0.851 149 A CB 0.305 19.423 19.000 0.197 0.000 1.165 149 A HN 0.712 nan 8.150 nan 0.000 0.513 150 I N 2.789 123.557 120.570 0.329 0.000 2.439 150 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 150 I C 0.237 176.464 176.117 0.183 0.000 1.021 150 I CA -0.276 61.206 61.300 0.302 0.000 1.091 150 I CB 2.111 40.347 38.000 0.394 0.000 1.242 150 I HN 0.675 nan 8.210 nan 0.000 0.439 151 S N 6.926 122.784 115.700 0.262 0.000 2.651 151 S HA 0.714 5.184 4.470 -0.000 0.000 0.291 151 S C -2.631 172.020 174.600 0.086 0.000 1.141 151 S CA -1.441 56.862 58.200 0.172 0.000 1.027 151 S CB 1.698 65.081 63.200 0.305 0.000 1.043 151 S HN 0.340 nan 8.310 nan 0.000 0.530 152 P HA 0.329 nan 4.420 nan 0.000 0.284 152 P C 0.549 177.921 177.300 0.120 0.000 1.287 152 P CA -0.930 62.201 63.100 0.051 0.000 0.824 152 P CB 0.498 32.184 31.700 -0.022 0.000 1.180 153 F N 1.072 121.095 119.950 0.122 0.000 2.259 153 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 153 F C 1.525 177.416 175.800 0.151 0.000 1.088 153 F CA 1.391 59.468 58.000 0.129 0.000 1.358 153 F CB -1.680 37.393 39.000 0.121 0.000 1.040 153 F HN 0.132 nan 8.300 nan 0.000 0.505 154 N N -0.543 117.615 118.700 -0.903 0.000 2.512 154 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 154 N C -0.527 174.652 175.510 -0.552 0.000 1.073 154 N CA 0.946 53.627 53.050 -0.616 0.000 0.911 154 N CB -0.767 37.352 38.487 -0.613 0.000 0.964 154 N HN 0.591 nan 8.380 nan 0.000 0.447 155 Y N -0.786 119.450 120.300 -0.108 0.000 2.720 155 Y HA 0.293 4.843 4.550 -0.000 0.000 0.279 155 Y C -1.926 173.967 175.900 -0.012 0.000 1.013 155 Y CA -1.443 56.611 58.100 -0.076 0.000 1.170 155 Y CB 1.529 39.932 38.460 -0.095 0.000 1.150 155 Y HN -0.049 nan 8.280 nan 0.000 0.596 156 P HA -0.154 nan 4.420 nan 0.000 0.218 156 P C 1.252 178.685 177.300 0.221 0.000 1.148 156 P CA 1.382 64.595 63.100 0.189 0.000 0.822 156 P CB 0.732 32.532 31.700 0.167 0.000 0.784 157 V N -0.227 119.777 119.914 0.151 0.000 2.672 157 V HA -0.013 4.107 4.120 -0.000 0.000 0.242 157 V C 2.589 178.713 176.094 0.050 0.000 1.059 157 V CA 1.141 63.507 62.300 0.111 0.000 1.081 157 V CB -1.103 30.773 31.823 0.088 0.000 0.752 157 V HN 0.153 nan 8.190 nan 0.000 0.472 158 N N 0.440 119.180 118.700 0.067 0.000 2.106 158 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 158 N C 1.488 176.971 175.510 -0.045 0.000 1.029 158 N CA 1.157 54.206 53.050 -0.002 0.000 0.848 158 N CB 0.043 38.524 38.487 -0.010 0.000 1.007 158 N HN 0.241 nan 8.380 nan 0.000 0.423 159 L N 0.796 122.015 121.223 -0.007 0.000 2.650 159 L HA 0.127 4.467 4.340 -0.000 0.000 0.235 159 L C 1.667 178.534 176.870 -0.005 0.000 1.149 159 L CA 0.381 55.208 54.840 -0.022 0.000 0.887 159 L CB -0.735 41.331 42.059 0.012 0.000 1.021 159 L HN 0.184 nan 8.230 nan 0.000 0.441 160 A N -1.227 121.561 122.820 -0.054 0.000 1.938 160 A HA 0.303 4.623 4.320 -0.000 0.000 0.207 160 A C 2.265 179.719 177.584 -0.217 0.000 1.292 160 A CA 0.683 52.575 52.037 -0.243 0.000 0.700 160 A CB -0.892 17.762 19.000 -0.577 0.000 0.947 160 A HN 0.324 nan 8.150 nan 0.000 0.476 161 G N 0.665 109.389 108.800 -0.126 0.000 2.442 161 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 161 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 161 G C 1.862 176.748 174.900 -0.023 0.000 1.141 161 G CA 1.881 46.956 45.100 -0.042 0.000 0.763 161 G HN 0.893 nan 8.290 nan 0.000 0.554 162 S N -0.056 115.621 115.700 -0.038 0.000 2.469 162 S HA 0.017 4.487 4.470 -0.000 0.000 0.238 162 S C 1.962 176.568 174.600 0.010 0.000 0.998 162 S CA 1.488 59.677 58.200 -0.019 0.000 0.957 162 S CB -0.067 63.104 63.200 -0.048 0.000 0.764 162 S HN 0.504 nan 8.310 nan 0.000 0.514 163 K N 0.293 120.693 120.400 -0.000 0.000 2.262 163 K HA 0.384 4.704 4.320 -0.000 0.000 0.200 163 K C 1.952 178.554 176.600 0.003 0.000 1.058 163 K CA 0.527 56.825 56.287 0.018 0.000 0.974 163 K CB -0.157 32.368 32.500 0.041 0.000 0.910 163 K HN 0.286 nan 8.250 nan 0.000 0.484 164 I N 1.667 122.225 120.570 -0.020 0.000 2.142 164 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 164 I C 2.542 178.699 176.117 0.067 0.000 1.078 164 I CA 1.474 62.771 61.300 -0.005 0.000 1.343 164 I CB -0.328 37.616 38.000 -0.093 0.000 1.046 164 I HN 0.140 nan 8.210 nan 0.000 0.405 165 A N 0.853 123.728 122.820 0.092 0.000 1.873 165 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 165 A C 0.019 177.659 177.584 0.094 0.000 1.186 165 A CA 1.498 53.606 52.037 0.118 0.000 0.616 165 A CB -1.871 17.180 19.000 0.085 0.000 0.823 165 A HN 0.251 nan 8.150 nan 0.000 0.442 166 P HA -0.134 nan 4.420 nan 0.000 0.215 166 P C 1.789 179.112 177.300 0.038 0.000 1.153 166 P CA 1.973 65.102 63.100 0.049 0.000 0.853 166 P CB -0.104 31.617 31.700 0.034 0.000 0.788 167 A N -0.421 122.412 122.820 0.021 0.000 1.845 167 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 167 A C 2.215 179.869 177.584 0.117 0.000 1.195 167 A CA 1.667 53.712 52.037 0.013 0.000 0.616 167 A CB -1.703 17.287 19.000 -0.016 0.000 0.832 167 A HN 0.099 nan 8.150 nan 0.000 0.443 168 L N -1.015 120.322 121.223 0.191 0.000 2.083 168 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 168 L C 2.491 179.588 176.870 0.378 0.000 1.083 168 L CA 1.093 56.173 54.840 0.400 0.000 0.752 168 L CB -0.570 41.741 42.059 0.421 0.000 0.899 168 L HN 0.451 nan 8.230 nan 0.000 0.433 169 I N 0.565 121.265 120.570 0.217 0.000 2.335 169 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 169 I C 2.395 178.586 176.117 0.123 0.000 1.129 169 I CA 1.488 62.874 61.300 0.143 0.000 1.402 169 I CB -0.322 37.743 38.000 0.108 0.000 1.069 169 I HN 0.128 nan 8.210 nan 0.000 0.424 170 A N -0.455 122.443 122.820 0.130 0.000 2.167 170 A HA 0.393 4.713 4.320 -0.000 0.000 0.214 170 A C 1.905 179.502 177.584 0.022 0.000 1.151 170 A CA 0.767 52.880 52.037 0.127 0.000 0.735 170 A CB -0.846 18.209 19.000 0.093 0.000 0.802 170 A HN 0.896 nan 8.150 nan 0.000 0.467 171 G N -1.124 107.687 108.800 0.019 0.000 2.154 171 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.186 171 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.186 171 G C -0.160 174.883 174.900 0.238 0.000 1.000 171 G CA -0.042 45.044 45.100 -0.023 0.000 0.664 171 G HN 0.441 nan 8.290 nan 0.000 0.513 172 N N 0.100 118.947 118.700 0.246 0.000 2.463 172 N HA 0.577 5.317 4.740 -0.000 0.000 0.270 172 N C 0.660 176.288 175.510 0.196 0.000 1.205 172 N CA 0.445 53.603 53.050 0.180 0.000 0.974 172 N CB 2.072 40.604 38.487 0.075 0.000 1.197 172 N HN 0.740 nan 8.380 nan 0.000 0.504 173 V N -1.417 118.525 119.914 0.047 0.000 2.966 173 V HA 0.621 4.741 4.120 -0.000 0.000 0.317 173 V C -0.000 176.053 176.094 -0.067 0.000 1.070 173 V CA -0.743 61.501 62.300 -0.094 0.000 1.008 173 V CB 1.687 33.428 31.823 -0.137 0.000 1.070 173 V HN 0.382 nan 8.190 nan 0.000 0.457 174 I N 1.569 122.075 120.570 -0.107 0.000 2.646 174 I HA 0.794 4.964 4.170 -0.000 0.000 0.299 174 I C -0.024 176.011 176.117 -0.137 0.000 1.036 174 I CA -0.618 60.638 61.300 -0.073 0.000 1.074 174 I CB 1.919 39.912 38.000 -0.011 0.000 1.258 174 I HN 1.024 nan 8.210 nan 0.000 0.430 175 A N 5.772 128.565 122.820 -0.044 0.000 2.375 175 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 175 A C -1.333 176.295 177.584 0.074 0.000 1.160 175 A CA -0.402 51.617 52.037 -0.030 0.000 0.747 175 A CB 0.878 19.985 19.000 0.178 0.000 1.170 175 A HN 0.438 nan 8.150 nan 0.000 0.458 176 F N 3.051 122.877 119.950 -0.208 0.000 2.427 176 F HA 0.710 5.237 4.527 -0.000 0.000 0.346 176 F C -0.109 175.672 175.800 -0.032 0.000 1.120 176 F CA -1.363 56.588 58.000 -0.082 0.000 1.033 176 F CB 1.712 40.663 39.000 -0.082 0.000 1.126 176 F HN 0.452 nan 8.300 nan 0.000 0.462 177 K N 8.901 129.205 120.400 -0.160 0.000 2.507 177 K HA 0.576 4.896 4.320 -0.000 0.000 0.253 177 K C -3.182 173.174 176.600 -0.407 0.000 0.969 177 K CA -1.957 54.138 56.287 -0.320 0.000 0.908 177 K CB 1.489 33.965 32.500 -0.040 0.000 1.127 177 K HN 0.287 nan 8.250 nan 0.000 0.437 178 P HA 0.335 nan 4.420 nan 0.000 0.278 178 P C -2.694 174.570 177.300 -0.061 0.000 1.266 178 P CA -1.935 60.982 63.100 -0.305 0.000 0.807 178 P CB 0.184 31.687 31.700 -0.328 0.000 1.094 179 P HA 0.048 nan 4.420 nan 0.000 0.272 179 P C 0.846 178.180 177.300 0.057 0.000 1.223 179 P CA 0.265 63.420 63.100 0.092 0.000 0.784 179 P CB 0.054 31.858 31.700 0.172 0.000 0.923 180 T N -0.021 114.565 114.554 0.054 0.000 2.652 180 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 180 T C 0.978 175.702 174.700 0.039 0.000 1.039 180 T CA 1.549 63.669 62.100 0.033 0.000 1.153 180 T CB -0.548 68.340 68.868 0.034 0.000 0.863 180 T HN 0.432 nan 8.240 nan 0.000 0.428 181 Q N 1.062 120.899 119.800 0.062 0.000 2.513 181 Q HA 0.418 4.758 4.340 -0.000 0.000 0.227 181 Q C 0.586 176.657 176.000 0.118 0.000 1.257 181 Q CA 0.334 56.180 55.803 0.071 0.000 0.915 181 Q CB -0.454 28.311 28.738 0.045 0.000 1.507 181 Q HN 0.502 nan 8.270 nan 0.000 0.543 182 G N 1.215 110.060 108.800 0.075 0.000 2.370 182 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.174 182 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.174 182 G C 0.921 175.846 174.900 0.040 0.000 1.002 182 G CA 0.116 45.267 45.100 0.084 0.000 0.730 182 G HN 0.433 nan 8.290 nan 0.000 0.497 183 S N -0.158 115.541 115.700 -0.003 0.000 2.423 183 S HA 0.133 4.603 4.470 -0.000 0.000 0.231 183 S C 2.340 176.887 174.600 -0.088 0.000 1.014 183 S CA 1.204 59.377 58.200 -0.046 0.000 0.965 183 S CB -0.124 63.047 63.200 -0.048 0.000 0.785 183 S HN 0.485 nan 8.310 nan 0.000 0.495 184 I N 0.702 121.174 120.570 -0.163 0.000 2.233 184 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 184 I C 2.416 178.401 176.117 -0.220 0.000 1.093 184 I CA 0.814 61.881 61.300 -0.388 0.000 1.380 184 I CB -0.348 37.298 38.000 -0.590 0.000 1.067 184 I HN 0.169 nan 8.210 nan 0.000 0.413 185 S N 0.777 116.426 115.700 -0.085 0.000 2.365 185 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 185 S C 2.143 176.811 174.600 0.112 0.000 1.039 185 S CA 1.570 59.778 58.200 0.014 0.000 1.033 185 S CB -0.938 62.289 63.200 0.044 0.000 0.887 185 S HN 0.661 nan 8.310 nan 0.000 0.447 186 G N 1.329 110.223 108.800 0.156 0.000 2.422 186 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 186 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 186 G C 1.298 176.413 174.900 0.358 0.000 1.146 186 G CA 0.545 45.853 45.100 0.347 0.000 0.769 186 G HN 0.444 nan 8.290 nan 0.000 0.547 187 L N -0.102 121.234 121.223 0.189 0.000 2.217 187 L HA 0.116 4.456 4.340 -0.000 0.000 0.211 187 L C 2.789 179.843 176.870 0.307 0.000 1.107 187 L CA 0.205 55.212 54.840 0.277 0.000 0.783 187 L CB -0.234 41.940 42.059 0.192 0.000 0.919 187 L HN 0.204 nan 8.230 nan 0.000 0.442 188 L N -0.659 120.669 121.223 0.175 0.000 2.093 188 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 188 L C 2.529 179.520 176.870 0.203 0.000 1.085 188 L CA 0.662 55.597 54.840 0.158 0.000 0.755 188 L CB -0.342 41.766 42.059 0.081 0.000 0.904 188 L HN 0.279 nan 8.230 nan 0.000 0.435 189 L N 0.471 121.842 121.223 0.246 0.000 2.046 189 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 189 L C 2.616 179.701 176.870 0.360 0.000 1.077 189 L CA 1.955 56.952 54.840 0.261 0.000 0.747 189 L CB -0.708 41.522 42.059 0.285 0.000 0.896 189 L HN 0.120 nan 8.230 nan 0.000 0.432 190 A N -0.925 122.186 122.820 0.485 0.000 2.024 190 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 190 A C 2.178 180.003 177.584 0.401 0.000 1.164 190 A CA 1.777 54.151 52.037 0.561 0.000 0.643 190 A CB -0.618 18.778 19.000 0.660 0.000 0.806 190 A HN 0.635 nan 8.150 nan 0.000 0.451 191 E N -0.373 120.091 120.200 0.441 0.000 2.077 191 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 191 E C 2.340 179.032 176.600 0.153 0.000 0.989 191 E CA 0.951 57.570 56.400 0.366 0.000 0.800 191 E CB -0.268 29.553 29.700 0.201 0.000 0.746 191 E HN 0.640 nan 8.360 nan 0.000 0.452 192 A N 0.444 123.306 122.820 0.071 0.000 1.908 192 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 192 A C 1.873 179.343 177.584 -0.190 0.000 1.181 192 A CA 1.230 53.218 52.037 -0.082 0.000 0.627 192 A CB -0.747 18.152 19.000 -0.168 0.000 0.818 192 A HN 0.214 nan 8.150 nan 0.000 0.445 193 F N -0.119 119.682 119.950 -0.250 0.000 2.259 193 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 193 F C 2.708 178.334 175.800 -0.290 0.000 1.088 193 F CA 0.875 58.648 58.000 -0.378 0.000 1.358 193 F CB -0.216 38.251 39.000 -0.889 0.000 1.040 193 F HN 0.270 nan 8.300 nan 0.000 0.505 194 A N -0.240 122.455 122.820 -0.208 0.000 1.855 194 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 194 A C 2.139 179.726 177.584 0.005 0.000 1.191 194 A CA 1.730 53.578 52.037 -0.316 0.000 0.613 194 A CB -0.882 17.910 19.000 -0.347 0.000 0.829 194 A HN 0.387 nan 8.150 nan 0.000 0.442 195 E N -0.140 120.084 120.200 0.040 0.000 2.118 195 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 195 E C 2.007 178.642 176.600 0.059 0.000 0.992 195 E CA 0.985 57.423 56.400 0.063 0.000 0.804 195 E CB -0.234 29.492 29.700 0.044 0.000 0.741 195 E HN 0.539 nan 8.360 nan 0.000 0.458 196 A N 0.194 123.030 122.820 0.026 0.000 2.125 196 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 196 A C 1.801 179.502 177.584 0.194 0.000 1.156 196 A CA 1.279 53.363 52.037 0.079 0.000 0.671 196 A CB -0.718 18.290 19.000 0.014 0.000 0.794 196 A HN 0.509 nan 8.150 nan 0.000 0.459 197 G N -1.780 107.108 108.800 0.146 0.000 2.160 197 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 197 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 197 G C -0.114 174.841 174.900 0.092 0.000 1.022 197 G CA 0.176 45.383 45.100 0.178 0.000 0.741 197 G HN 0.385 nan 8.290 nan 0.000 0.508 198 L N 0.929 122.087 121.223 -0.108 0.000 2.485 198 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 198 L C -1.115 175.596 176.870 -0.265 0.000 1.207 198 L CA -0.926 53.597 54.840 -0.527 0.000 0.855 198 L CB -0.043 41.771 42.059 -0.409 0.000 1.114 198 L HN 0.013 nan 8.230 nan 0.000 0.485 199 P HA 0.051 nan 4.420 nan 0.000 0.267 199 P C -0.931 176.297 177.300 -0.120 0.000 1.201 199 P CA -0.354 62.687 63.100 -0.098 0.000 0.775 199 P CB 0.365 32.059 31.700 -0.010 0.000 0.854 200 A N 2.181 124.956 122.820 -0.073 0.000 2.522 200 A HA 0.414 4.734 4.320 -0.000 0.000 0.256 200 A C 1.542 179.024 177.584 -0.170 0.000 1.086 200 A CA 0.783 52.747 52.037 -0.121 0.000 0.763 200 A CB -1.459 17.480 19.000 -0.101 0.000 1.024 200 A HN 0.887 nan 8.150 nan 0.000 0.502 201 G N 1.310 109.973 108.800 -0.228 0.000 2.217 201 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 201 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 201 G C 0.968 175.716 174.900 -0.254 0.000 0.990 201 G CA 0.504 45.457 45.100 -0.245 0.000 0.627 201 G HN 1.152 nan 8.290 nan 0.000 0.522 202 V N -0.313 119.420 119.914 -0.302 0.000 2.358 202 V HA 0.268 4.388 4.120 -0.000 0.000 0.246 202 V C 1.129 177.014 176.094 -0.349 0.000 1.047 202 V CA 2.185 64.184 62.300 -0.502 0.000 1.035 202 V CB -0.240 31.012 31.823 -0.951 0.000 0.658 202 V HN 0.577 nan 8.190 nan 0.000 0.452 203 F N 1.198 120.938 119.950 -0.350 0.000 2.518 203 F HA 0.567 5.094 4.527 -0.000 0.000 0.323 203 F C -0.416 175.307 175.800 -0.128 0.000 1.129 203 F CA -0.824 57.010 58.000 -0.277 0.000 0.920 203 F CB 1.132 39.918 39.000 -0.356 0.000 1.160 203 F HN 0.040 nan 8.300 nan 0.000 0.440 204 N N 2.634 120.731 118.700 -1.005 0.000 2.416 204 N HA 0.414 5.154 4.740 -0.000 0.000 0.276 204 N C -1.477 173.587 175.510 -0.744 0.000 1.261 204 N CA -0.752 51.868 53.050 -0.716 0.000 0.790 204 N CB 2.333 40.574 38.487 -0.410 0.000 1.554 204 N HN 0.604 nan 8.380 nan 0.000 0.481 205 T N -1.904 112.401 114.554 -0.415 0.000 2.932 205 T HA 0.787 5.137 4.350 -0.000 0.000 0.289 205 T C -0.303 174.277 174.700 -0.199 0.000 1.039 205 T CA -0.604 61.337 62.100 -0.264 0.000 1.024 205 T CB 1.217 70.017 68.868 -0.113 0.000 1.090 205 T HN 0.382 nan 8.240 nan 0.000 0.496 206 I N 1.803 122.254 120.570 -0.199 0.000 2.569 206 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 206 I C -0.284 175.750 176.117 -0.140 0.000 1.088 206 I CA -0.768 60.443 61.300 -0.150 0.000 1.047 206 I CB 2.680 40.597 38.000 -0.137 0.000 1.237 206 I HN 1.051 nan 8.210 nan 0.000 0.421 207 T N 1.455 115.958 114.554 -0.085 0.000 2.907 207 T HA 0.966 5.316 4.350 -0.000 0.000 0.292 207 T C -0.335 174.346 174.700 -0.032 0.000 1.043 207 T CA -0.905 61.159 62.100 -0.061 0.000 1.003 207 T CB 2.350 71.198 68.868 -0.035 0.000 1.084 207 T HN 1.116 nan 8.240 nan 0.000 0.483 208 G N 0.913 109.703 108.800 -0.017 0.000 2.352 208 G HA2 0.310 4.270 3.960 -0.000 0.000 0.305 208 G HA3 0.310 4.270 3.960 -0.000 0.000 0.305 208 G C -1.459 173.447 174.900 0.011 0.000 1.537 208 G CA -1.304 43.794 45.100 -0.003 0.000 0.959 208 G HN 0.784 nan 8.290 nan 0.000 0.668 209 R N 0.516 121.027 120.500 0.018 0.000 2.421 209 R HA 0.300 4.640 4.340 -0.000 0.000 0.305 209 R C 1.802 178.126 176.300 0.040 0.000 1.039 209 R CA 0.471 56.588 56.100 0.029 0.000 1.003 209 R CB 1.083 31.399 30.300 0.027 0.000 0.959 209 R HN 0.849 nan 8.270 nan 0.000 0.427 210 G N 1.667 110.500 108.800 0.055 0.000 2.469 210 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 210 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 210 G C 1.318 176.255 174.900 0.061 0.000 1.136 210 G CA 1.157 46.301 45.100 0.073 0.000 0.759 210 G HN 0.658 nan 8.290 nan 0.000 0.562 211 S N -0.612 115.117 115.700 0.048 0.000 2.595 211 S HA 0.118 4.588 4.470 -0.000 0.000 0.235 211 S C 1.519 176.138 174.600 0.032 0.000 0.974 211 S CA 1.465 59.687 58.200 0.036 0.000 0.942 211 S CB 0.048 63.265 63.200 0.028 0.000 0.766 211 S HN 0.604 nan 8.310 nan 0.000 0.536 212 E N 0.096 120.318 120.200 0.036 0.000 2.502 212 E HA 0.295 4.645 4.350 -0.000 0.000 0.206 212 E C 1.427 178.051 176.600 0.040 0.000 0.821 212 E CA 0.529 56.946 56.400 0.028 0.000 1.354 212 E CB 0.406 30.114 29.700 0.014 0.000 1.336 212 E HN 0.719 nan 8.360 nan 0.000 0.675 213 I N -2.941 117.663 120.570 0.056 0.000 4.154 213 I HA 0.452 4.621 4.170 -0.000 0.000 0.334 213 I C 1.835 178.039 176.117 0.144 0.000 1.371 213 I CA -0.045 61.312 61.300 0.096 0.000 1.110 213 I CB 0.483 38.518 38.000 0.059 0.000 1.085 213 I HN 0.014 nan 8.210 nan 0.000 0.398 214 G N 2.201 111.063 108.800 0.103 0.000 2.586 214 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 214 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 214 G C 1.086 176.043 174.900 0.094 0.000 1.216 214 G CA 1.792 46.950 45.100 0.096 0.000 0.786 214 G HN 0.379 nan 8.290 nan 0.000 0.583 215 D N -0.848 119.602 120.400 0.084 0.000 2.144 215 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 215 D C 1.959 178.314 176.300 0.091 0.000 0.984 215 D CA 0.727 54.764 54.000 0.063 0.000 0.834 215 D CB -0.411 40.419 40.800 0.049 0.000 0.955 215 D HN 0.403 nan 8.370 nan 0.000 0.465 216 Y N 1.872 122.203 120.300 0.052 0.000 2.128 216 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 216 Y C 2.208 178.208 175.900 0.167 0.000 1.154 216 Y CA 1.501 59.650 58.100 0.082 0.000 1.149 216 Y CB -0.348 38.150 38.460 0.064 0.000 0.976 216 Y HN 0.052 nan 8.280 nan 0.000 0.505 217 I N -2.599 118.102 120.570 0.219 0.000 2.315 217 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 217 I C 1.780 178.015 176.117 0.196 0.000 1.117 217 I CA 1.533 62.990 61.300 0.261 0.000 1.404 217 I CB -0.926 37.213 38.000 0.231 0.000 1.071 217 I HN 0.044 nan 8.210 nan 0.000 0.419 218 V N 1.690 121.659 119.914 0.093 0.000 2.323 218 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 218 V C 2.442 178.524 176.094 -0.020 0.000 1.041 218 V CA 2.020 64.337 62.300 0.029 0.000 1.025 218 V CB -0.801 31.019 31.823 -0.005 0.000 0.656 218 V HN 0.438 nan 8.190 nan 0.000 0.451 219 E N -1.299 118.871 120.200 -0.050 0.000 2.418 219 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 219 E C 0.875 177.398 176.600 -0.128 0.000 1.026 219 E CA -0.122 56.223 56.400 -0.093 0.000 0.862 219 E CB -0.071 29.570 29.700 -0.100 0.000 0.799 219 E HN 0.550 nan 8.360 nan 0.000 0.518 220 H N 1.484 120.416 119.070 -0.231 0.000 3.034 220 H HA -0.042 4.514 4.556 -0.000 0.000 0.324 220 H C 0.985 176.202 175.328 -0.185 0.000 1.015 220 H CA 0.594 56.503 56.048 -0.231 0.000 1.429 220 H CB 0.900 30.614 29.762 -0.081 0.000 1.429 220 H HN 0.042 nan 8.280 nan 0.000 0.585 221 Q N 3.771 123.578 119.800 0.011 0.000 2.515 221 Q HA 0.019 4.359 4.340 -0.000 0.000 0.212 221 Q C 1.813 177.848 176.000 0.058 0.000 0.970 221 Q CA 0.795 56.609 55.803 0.019 0.000 0.941 221 Q CB 0.001 28.713 28.738 -0.043 0.000 0.998 221 Q HN 0.717 nan 8.270 nan 0.000 0.518 222 A N -0.152 122.766 122.820 0.163 0.000 1.968 222 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 222 A C 1.073 178.486 177.584 -0.284 0.000 1.169 222 A CA 0.214 52.175 52.037 -0.127 0.000 0.638 222 A CB 0.050 18.853 19.000 -0.329 0.000 0.812 222 A HN 0.132 nan 8.150 nan 0.000 0.446 223 V N 1.670 121.355 119.914 -0.382 0.000 2.529 223 V HA -0.005 4.115 4.120 -0.000 0.000 0.292 223 V C 0.593 176.614 176.094 -0.121 0.000 1.028 223 V CA 0.703 62.817 62.300 -0.311 0.000 1.074 223 V CB 0.441 32.078 31.823 -0.310 0.000 0.958 223 V HN 0.607 nan 8.190 nan 0.000 0.481 224 N N 3.001 121.672 118.700 -0.049 0.000 2.282 224 N HA 0.272 5.012 4.740 -0.000 0.000 0.185 224 N C -0.513 175.068 175.510 0.118 0.000 1.099 224 N CA 0.083 53.147 53.050 0.024 0.000 0.878 224 N CB 0.604 39.117 38.487 0.044 0.000 0.993 224 N HN 0.586 nan 8.380 nan 0.000 0.481 225 F N 0.644 120.571 119.950 -0.037 0.000 2.635 225 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 225 F C -2.042 173.764 175.800 0.009 0.000 1.119 225 F CA -1.182 56.817 58.000 -0.002 0.000 1.000 225 F CB 1.210 40.221 39.000 0.019 0.000 1.278 225 F HN -0.278 nan 8.300 nan 0.000 0.446 226 I N 4.662 125.199 120.570 -0.054 0.000 2.382 226 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 226 I C -0.763 175.485 176.117 0.219 0.000 1.002 226 I CA -0.286 61.078 61.300 0.107 0.000 1.135 226 I CB 1.742 39.739 38.000 -0.005 0.000 1.288 226 I HN 0.560 nan 8.210 nan 0.000 0.448 227 N N 6.460 125.419 118.700 0.432 0.000 2.476 227 N HA 0.543 5.283 4.740 -0.000 0.000 0.257 227 N C -1.527 174.217 175.510 0.389 0.000 0.970 227 N CA -0.480 52.847 53.050 0.463 0.000 0.938 227 N CB 0.992 39.733 38.487 0.423 0.000 1.144 227 N HN 0.494 nan 8.380 nan 0.000 0.500 228 F N 2.466 122.521 119.950 0.176 0.000 2.565 228 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 228 F C -1.149 174.739 175.800 0.146 0.000 1.091 228 F CA -0.316 57.773 58.000 0.149 0.000 0.915 228 F CB 1.947 41.013 39.000 0.110 0.000 1.208 228 F HN 0.147 nan 8.300 nan 0.000 0.453 229 T N 4.022 118.208 114.554 -0.613 0.000 2.861 229 T HA 0.842 5.192 4.350 -0.000 0.000 0.287 229 T C -0.228 173.847 174.700 -1.041 0.000 1.003 229 T CA -0.244 61.540 62.100 -0.526 0.000 0.977 229 T CB 1.403 70.191 68.868 -0.135 0.000 0.996 229 T HN 1.165 nan 8.240 nan 0.000 0.448 230 G N 1.587 110.017 108.800 -0.617 0.000 2.404 230 G HA2 0.426 4.386 3.960 -0.000 0.000 0.253 230 G HA3 0.426 4.386 3.960 -0.000 0.000 0.253 230 G C -0.568 174.371 174.900 0.064 0.000 1.253 230 G CA -0.238 44.664 45.100 -0.330 0.000 0.917 230 G HN 1.007 nan 8.290 nan 0.000 0.480 231 S N -0.673 115.147 115.700 0.199 0.000 2.593 231 S HA 0.465 4.935 4.470 -0.000 0.000 0.269 231 S C 1.310 176.046 174.600 0.225 0.000 1.334 231 S CA 1.058 59.340 58.200 0.137 0.000 1.015 231 S CB 1.337 64.579 63.200 0.070 0.000 0.912 231 S HN 0.845 nan 8.310 nan 0.000 0.541 232 T N 2.237 116.888 114.554 0.162 0.000 2.821 232 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 232 T C 2.060 176.814 174.700 0.089 0.000 1.046 232 T CA 1.516 63.713 62.100 0.162 0.000 1.139 232 T CB -1.047 67.946 68.868 0.209 0.000 0.871 232 T HN 0.857 nan 8.240 nan 0.000 0.454 233 G N 1.945 110.784 108.800 0.066 0.000 2.446 233 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 233 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 233 G C 1.413 176.311 174.900 -0.003 0.000 1.168 233 G CA 0.501 45.614 45.100 0.021 0.000 0.771 233 G HN 0.379 nan 8.290 nan 0.000 0.551 234 I N 1.872 122.456 120.570 0.023 0.000 2.315 234 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 234 I C 3.032 178.979 176.117 -0.283 0.000 1.117 234 I CA 1.120 62.376 61.300 -0.075 0.000 1.404 234 I CB -1.596 36.435 38.000 0.053 0.000 1.071 234 I HN 0.223 nan 8.210 nan 0.000 0.419 235 G N 0.802 109.486 108.800 -0.194 0.000 2.440 235 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 235 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 235 G C 1.520 176.324 174.900 -0.161 0.000 1.154 235 G CA 0.374 45.334 45.100 -0.234 0.000 0.767 235 G HN 0.384 nan 8.290 nan 0.000 0.552 236 E N 0.587 120.737 120.200 -0.083 0.000 2.058 236 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 236 E C 2.736 179.278 176.600 -0.097 0.000 0.997 236 E CA 0.866 57.223 56.400 -0.071 0.000 0.801 236 E CB -0.231 29.442 29.700 -0.045 0.000 0.746 236 E HN 0.416 nan 8.360 nan 0.000 0.450 237 R N 0.355 120.788 120.500 -0.112 0.000 2.096 237 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 237 R C 2.560 178.779 176.300 -0.134 0.000 1.127 237 R CA 0.976 57.013 56.100 -0.106 0.000 0.968 237 R CB -0.317 29.927 30.300 -0.093 0.000 0.861 237 R HN 0.203 nan 8.270 nan 0.000 0.440 238 I N 0.116 120.560 120.570 -0.210 0.000 2.179 238 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 238 I C 2.580 178.602 176.117 -0.159 0.000 1.088 238 I CA 1.456 62.622 61.300 -0.224 0.000 1.357 238 I CB -0.832 36.936 38.000 -0.387 0.000 1.051 238 I HN 0.322 nan 8.210 nan 0.000 0.409 239 G N 1.276 109.991 108.800 -0.143 0.000 2.476 239 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 239 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 239 G C 1.736 176.581 174.900 -0.091 0.000 1.164 239 G CA 0.810 45.847 45.100 -0.106 0.000 0.768 239 G HN 0.352 nan 8.290 nan 0.000 0.560 240 K N -0.280 120.070 120.400 -0.084 0.000 2.097 240 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 240 K C 2.613 179.171 176.600 -0.069 0.000 1.050 240 K CA 1.135 57.380 56.287 -0.069 0.000 0.938 240 K CB -0.213 32.251 32.500 -0.059 0.000 0.718 240 K HN 0.328 nan 8.250 nan 0.000 0.442 241 M N 0.301 119.854 119.600 -0.078 0.000 2.476 241 M HA -0.021 4.459 4.480 -0.000 0.000 0.262 241 M C 2.211 178.464 176.300 -0.078 0.000 1.079 241 M CA 0.793 56.050 55.300 -0.073 0.000 1.104 241 M CB -0.145 32.412 32.600 -0.072 0.000 1.409 241 M HN 0.141 nan 8.290 nan 0.000 0.467 242 A N 0.631 123.396 122.820 -0.091 0.000 2.014 242 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 242 A C 1.795 179.328 177.584 -0.085 0.000 1.163 242 A CA 1.327 53.304 52.037 -0.099 0.000 0.652 242 A CB -0.932 17.992 19.000 -0.127 0.000 0.808 242 A HN 0.573 nan 8.150 nan 0.000 0.449 243 G N 0.230 108.986 108.800 -0.074 0.000 2.596 243 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.304 243 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.304 243 G C 1.026 175.889 174.900 -0.062 0.000 1.189 243 G CA 1.255 46.318 45.100 -0.061 0.000 0.986 243 G HN 1.255 nan 8.290 nan 0.000 0.548 244 M N 0.329 119.896 119.600 -0.056 0.000 2.431 244 M HA 0.466 4.946 4.480 -0.000 0.000 0.237 244 M C 0.901 177.164 176.300 -0.062 0.000 1.130 244 M CA 0.038 55.306 55.300 -0.053 0.000 1.002 244 M CB 0.219 32.796 32.600 -0.038 0.000 1.524 244 M HN 0.330 nan 8.290 nan 0.000 0.482 245 R N 2.861 123.313 120.500 -0.079 0.000 2.539 245 R HA 0.392 4.732 4.340 -0.000 0.000 0.275 245 R C -2.246 173.954 176.300 -0.166 0.000 1.077 245 R CA -1.444 54.598 56.100 -0.097 0.000 1.097 245 R CB -0.017 30.225 30.300 -0.097 0.000 1.018 245 R HN 0.161 nan 8.270 nan 0.000 0.483 246 P HA 0.125 nan 4.420 nan 0.000 0.275 246 P C -0.544 176.246 177.300 -0.850 0.000 1.228 246 P CA 0.105 62.981 63.100 -0.373 0.000 0.786 246 P CB 0.664 32.260 31.700 -0.174 0.000 0.927 247 I N -1.356 118.760 120.570 -0.757 0.000 2.994 247 I HA 0.716 4.886 4.170 -0.000 0.000 0.306 247 I C -1.266 174.642 176.117 -0.348 0.000 1.195 247 I CA -1.799 59.090 61.300 -0.684 0.000 1.001 247 I CB 2.482 40.309 38.000 -0.288 0.000 1.244 247 I HN 0.177 nan 8.210 nan 0.000 0.437 248 M N 5.257 124.837 119.600 -0.033 0.000 2.204 248 M HA 0.611 5.091 4.480 -0.000 0.000 0.293 248 M C -2.226 174.204 176.300 0.217 0.000 0.994 248 M CA -0.199 55.231 55.300 0.216 0.000 0.925 248 M CB 1.724 34.592 32.600 0.447 0.000 1.577 248 M HN 0.609 nan 8.290 nan 0.000 0.439 249 L N 4.471 125.801 121.223 0.179 0.000 2.356 249 L HA 0.942 5.282 4.340 -0.000 0.000 0.277 249 L C -0.699 176.289 176.870 0.196 0.000 0.996 249 L CA -0.951 54.036 54.840 0.244 0.000 0.822 249 L CB 1.969 44.131 42.059 0.172 0.000 1.256 249 L HN 0.845 nan 8.230 nan 0.000 0.413 250 A N 5.017 127.972 122.820 0.225 0.000 2.310 250 A HA 0.828 5.148 4.320 -0.000 0.000 0.304 250 A C -0.559 177.125 177.584 0.168 0.000 1.231 250 A CA -0.354 51.782 52.037 0.166 0.000 0.799 250 A CB 0.818 19.968 19.000 0.249 0.000 1.162 250 A HN 0.685 nan 8.150 nan 0.000 0.486 251 L N 1.916 123.231 121.223 0.153 0.000 2.670 251 L HA 0.775 5.115 4.340 -0.000 0.000 0.251 251 L C 1.290 178.232 176.870 0.119 0.000 1.548 251 L CA -1.064 53.876 54.840 0.166 0.000 1.643 251 L CB 0.062 42.246 42.059 0.209 0.000 2.174 251 L HN 0.673 nan 8.230 nan 0.000 0.585 252 G N -1.330 107.535 108.800 0.109 0.000 2.667 252 G HA2 0.488 4.448 3.960 -0.000 0.000 0.250 252 G HA3 0.488 4.448 3.960 -0.000 0.000 0.250 252 G C -0.507 174.275 174.900 -0.197 0.000 1.212 252 G CA 0.284 45.331 45.100 -0.089 0.000 0.874 252 G HN 0.768 nan 8.290 nan 0.000 0.561 253 G N -1.248 107.311 108.800 -0.402 0.000 2.690 253 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 253 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 253 G C -1.010 173.667 174.900 -0.372 0.000 1.399 253 G CA -0.687 44.242 45.100 -0.285 0.000 0.890 253 G HN 0.588 nan 8.290 nan 0.000 0.485 254 K N 1.111 121.444 120.400 -0.113 0.000 3.253 254 K HA 0.283 4.603 4.320 -0.000 0.000 0.174 254 K C -0.724 175.911 176.600 0.058 0.000 1.071 254 K CA -0.513 55.780 56.287 0.010 0.000 0.836 254 K CB -0.036 32.580 32.500 0.192 0.000 0.922 254 K HN 0.381 nan 8.250 nan 0.000 0.565 255 D N 1.275 121.698 120.400 0.037 0.000 2.487 255 D HA -0.044 4.596 4.640 -0.000 0.000 0.243 255 D C -0.052 176.271 176.300 0.039 0.000 1.154 255 D CA 0.593 54.623 54.000 0.050 0.000 0.876 255 D CB 0.893 41.724 40.800 0.053 0.000 1.161 255 D HN 0.477 nan 8.370 nan 0.000 0.478 256 S N 0.442 116.169 115.700 0.045 0.000 2.578 256 S HA 0.701 5.171 4.470 -0.000 0.000 0.283 256 S C -0.290 174.348 174.600 0.063 0.000 1.195 256 S CA -1.071 57.151 58.200 0.037 0.000 1.050 256 S CB 1.968 65.186 63.200 0.029 0.000 1.012 256 S HN 0.443 nan 8.310 nan 0.000 0.511 257 A N 3.405 126.277 122.820 0.087 0.000 2.277 257 A HA 0.626 4.946 4.320 -0.000 0.000 0.318 257 A C -0.258 177.426 177.584 0.167 0.000 1.339 257 A CA -0.812 51.338 52.037 0.189 0.000 0.875 257 A CB -0.107 19.030 19.000 0.229 0.000 1.158 257 A HN 0.885 nan 8.150 nan 0.000 0.514 258 I N 3.358 124.024 120.570 0.160 0.000 2.312 258 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 258 I C -0.600 175.627 176.117 0.183 0.000 1.031 258 I CA -0.478 60.892 61.300 0.116 0.000 1.293 258 I CB 1.523 39.554 38.000 0.052 0.000 1.403 258 I HN 0.274 nan 8.210 nan 0.000 0.484 259 V N 7.706 127.703 119.914 0.139 0.000 2.328 259 V HA 0.362 4.482 4.120 -0.000 0.000 0.278 259 V C 0.400 176.546 176.094 0.086 0.000 1.021 259 V CA -0.541 61.841 62.300 0.136 0.000 0.838 259 V CB 1.178 33.034 31.823 0.055 0.000 0.999 259 V HN 0.513 nan 8.190 nan 0.000 0.447 260 L N 2.997 124.277 121.223 0.094 0.000 2.454 260 L HA 0.423 4.763 4.340 -0.000 0.000 0.256 260 L C 1.600 178.506 176.870 0.059 0.000 1.136 260 L CA -0.444 54.435 54.840 0.065 0.000 0.804 260 L CB 0.819 42.915 42.059 0.061 0.000 1.181 260 L HN 0.599 nan 8.230 nan 0.000 0.469 261 E N 0.569 120.797 120.200 0.047 0.000 2.160 261 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 261 E C 0.755 177.382 176.600 0.046 0.000 0.991 261 E CA 1.432 57.856 56.400 0.040 0.000 0.810 261 E CB 0.005 29.726 29.700 0.033 0.000 0.742 261 E HN 0.661 nan 8.360 nan 0.000 0.466 262 D N 0.191 120.625 120.400 0.057 0.000 2.336 262 D HA 0.077 4.717 4.640 -0.000 0.000 0.228 262 D C 0.284 176.633 176.300 0.081 0.000 1.120 262 D CA -0.081 53.957 54.000 0.064 0.000 0.839 262 D CB 0.058 40.898 40.800 0.067 0.000 0.932 262 D HN -0.033 nan 8.370 nan 0.000 0.509 263 A N 0.884 123.756 122.820 0.086 0.000 2.406 263 A HA 0.114 4.434 4.320 -0.000 0.000 0.243 263 A C 0.203 177.840 177.584 0.089 0.000 1.082 263 A CA -0.288 51.818 52.037 0.114 0.000 0.786 263 A CB 0.419 19.492 19.000 0.122 0.000 1.029 263 A HN 0.144 nan 8.150 nan 0.000 0.495 264 D N 2.029 122.494 120.400 0.109 0.000 2.468 264 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 264 D C 1.102 177.423 176.300 0.035 0.000 1.155 264 D CA -0.181 53.864 54.000 0.076 0.000 0.924 264 D CB -0.040 40.819 40.800 0.099 0.000 1.029 264 D HN 0.431 nan 8.370 nan 0.000 0.515 265 L N 2.365 123.593 121.223 0.008 0.000 2.081 265 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 265 L C 2.165 179.007 176.870 -0.047 0.000 1.080 265 L CA 1.206 56.026 54.840 -0.033 0.000 0.754 265 L CB -0.353 41.693 42.059 -0.021 0.000 0.893 265 L HN 0.384 nan 8.230 nan 0.000 0.433 266 E N 0.938 121.127 120.200 -0.018 0.000 2.072 266 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 266 E C 2.141 178.730 176.600 -0.018 0.000 0.985 266 E CA 1.125 57.515 56.400 -0.016 0.000 0.801 266 E CB -0.252 29.448 29.700 0.001 0.000 0.750 266 E HN 0.422 nan 8.360 nan 0.000 0.452 267 L N -0.020 121.207 121.223 0.008 0.000 2.017 267 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 267 L C 2.158 179.011 176.870 -0.027 0.000 1.073 267 L CA 2.108 56.972 54.840 0.039 0.000 0.745 267 L CB -0.765 41.359 42.059 0.109 0.000 0.894 267 L HN 0.162 nan 8.230 nan 0.000 0.432 268 T N 0.393 114.853 114.554 -0.157 0.000 2.607 268 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 268 T C 1.948 176.382 174.700 -0.443 0.000 1.049 268 T CA 1.704 63.436 62.100 -0.613 0.000 1.162 268 T CB -0.625 67.905 68.868 -0.563 0.000 0.863 268 T HN 0.607 nan 8.240 nan 0.000 0.424 269 A N 1.439 124.123 122.820 -0.227 0.000 1.892 269 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 269 A C 2.277 179.817 177.584 -0.075 0.000 1.188 269 A CA 2.007 53.967 52.037 -0.129 0.000 0.631 269 A CB -0.574 18.382 19.000 -0.074 0.000 0.822 269 A HN 0.459 nan 8.150 nan 0.000 0.447 270 K N -0.671 119.699 120.400 -0.050 0.000 2.026 270 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 270 K C 1.960 178.568 176.600 0.014 0.000 1.048 270 K CA 1.419 57.703 56.287 -0.006 0.000 0.929 270 K CB -0.207 32.300 32.500 0.011 0.000 0.713 270 K HN 0.490 nan 8.250 nan 0.000 0.439 271 N N 0.799 119.505 118.700 0.009 0.000 2.142 271 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 271 N C 1.941 177.483 175.510 0.053 0.000 1.023 271 N CA 1.057 54.155 53.050 0.079 0.000 0.852 271 N CB -0.078 38.555 38.487 0.244 0.000 0.998 271 N HN 0.157 nan 8.380 nan 0.000 0.424 272 I N 1.376 121.920 120.570 -0.043 0.000 2.208 272 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 272 I C 2.187 178.329 176.117 0.043 0.000 1.097 272 I CA 0.763 62.047 61.300 -0.027 0.000 1.363 272 I CB -0.123 37.812 38.000 -0.108 0.000 1.051 272 I HN 0.096 nan 8.210 nan 0.000 0.413 273 I N 0.903 121.526 120.570 0.089 0.000 2.179 273 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 273 I C 2.845 179.094 176.117 0.220 0.000 1.088 273 I CA 1.827 63.262 61.300 0.226 0.000 1.357 273 I CB -1.296 36.784 38.000 0.133 0.000 1.051 273 I HN 0.198 nan 8.210 nan 0.000 0.409 274 A N 0.719 123.608 122.820 0.115 0.000 1.877 274 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 274 A C 2.467 180.090 177.584 0.066 0.000 1.186 274 A CA 1.928 54.019 52.037 0.090 0.000 0.620 274 A CB -1.310 17.726 19.000 0.058 0.000 0.822 274 A HN 0.443 nan 8.150 nan 0.000 0.443 275 G N -0.898 107.925 108.800 0.038 0.000 2.403 275 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 275 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 275 G C 1.689 176.554 174.900 -0.058 0.000 1.154 275 G CA 1.276 46.376 45.100 -0.001 0.000 0.784 275 G HN 0.753 nan 8.290 nan 0.000 0.538 276 A N 0.355 123.102 122.820 -0.122 0.000 1.872 276 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 276 A C 1.963 179.251 177.584 -0.494 0.000 1.187 276 A CA 1.047 52.862 52.037 -0.371 0.000 0.614 276 A CB -0.357 18.291 19.000 -0.586 0.000 0.826 276 A HN 0.290 nan 8.150 nan 0.000 0.442 277 F N 0.458 120.402 119.950 -0.010 0.000 2.776 277 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 277 F C 1.732 177.531 175.800 -0.001 0.000 1.116 277 F CA -0.352 57.640 58.000 -0.012 0.000 1.375 277 F CB -0.489 38.504 39.000 -0.012 0.000 1.109 277 F HN 0.186 nan 8.300 nan 0.000 0.585 278 G N -0.688 108.184 108.800 0.120 0.000 2.265 278 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.240 278 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.240 278 G C -0.027 174.955 174.900 0.136 0.000 1.270 278 G CA -0.056 45.108 45.100 0.107 0.000 0.901 278 G HN 0.420 nan 8.290 nan 0.000 0.507 279 Y N 1.527 121.807 120.300 -0.034 0.000 3.491 279 Y HA -0.341 4.209 4.550 -0.000 0.000 0.215 279 Y C 1.415 177.277 175.900 -0.063 0.000 1.219 279 Y CA 0.831 58.888 58.100 -0.073 0.000 1.485 279 Y CB -1.845 36.521 38.460 -0.157 0.000 1.450 279 Y HN 1.213 nan 8.280 nan 0.000 0.603 280 S N -2.031 113.702 115.700 0.056 0.000 3.521 280 S HA -0.120 4.350 4.470 -0.000 0.000 0.328 280 S C 1.539 176.077 174.600 -0.102 0.000 1.165 280 S CA 1.464 59.665 58.200 0.000 0.000 0.941 280 S CB -1.728 61.453 63.200 -0.031 0.000 0.951 280 S HN 2.352 nan 8.310 nan 0.000 0.539 281 G N 0.114 108.826 108.800 -0.147 0.000 2.143 281 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 281 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 281 G C -0.063 174.555 174.900 -0.471 0.000 0.981 281 G CA 0.422 45.378 45.100 -0.240 0.000 0.665 281 G HN 0.687 nan 8.290 nan 0.000 0.528 282 Q N 0.150 119.558 119.800 -0.654 0.000 2.938 282 Q HA 0.332 4.672 4.340 -0.000 0.000 0.343 282 Q C 0.653 176.007 176.000 -1.078 0.000 1.185 282 Q CA 0.150 55.182 55.803 -1.284 0.000 0.939 282 Q CB 0.206 28.323 28.738 -1.034 0.000 1.480 282 Q HN 0.496 nan 8.270 nan 0.000 0.442 283 R N -0.743 119.322 120.500 -0.724 0.000 2.621 283 R HA 0.275 4.615 4.340 -0.000 0.000 0.284 283 R C 0.129 176.479 176.300 0.082 0.000 0.998 283 R CA -0.596 55.423 56.100 -0.137 0.000 0.895 283 R CB 1.195 31.512 30.300 0.028 0.000 1.195 283 R HN 0.268 nan 8.270 nan 0.000 0.450 284 C N 0.328 119.813 119.300 0.308 0.000 2.422 284 C HA -0.108 4.352 4.460 -0.000 0.000 0.279 284 C C 2.291 177.393 174.990 0.188 0.000 1.305 284 C CA 1.336 60.541 59.018 0.311 0.000 1.757 284 C CB -0.838 27.073 27.740 0.286 0.000 1.962 284 C HN 0.892 nan 8.230 nan 0.000 0.499 285 T N -0.903 113.749 114.554 0.164 0.000 3.169 285 T HA 0.405 4.754 4.350 -0.000 0.000 0.250 285 T C 0.616 175.350 174.700 0.056 0.000 1.111 285 T CA 0.540 62.718 62.100 0.129 0.000 1.010 285 T CB -0.247 68.707 68.868 0.143 0.000 0.984 285 T HN 0.489 nan 8.240 nan 0.000 0.537 286 A N 1.413 124.249 122.820 0.027 0.000 2.520 286 A HA 0.471 4.791 4.320 -0.000 0.000 0.235 286 A C 0.536 178.107 177.584 -0.022 0.000 1.065 286 A CA -0.455 51.568 52.037 -0.024 0.000 0.764 286 A CB 0.019 18.971 19.000 -0.079 0.000 1.002 286 A HN 0.374 nan 8.150 nan 0.000 0.502 287 V N 3.398 123.290 119.914 -0.036 0.000 2.458 287 V HA 0.006 4.126 4.120 -0.000 0.000 0.287 287 V C 1.102 177.152 176.094 -0.073 0.000 1.009 287 V CA 0.923 63.208 62.300 -0.024 0.000 1.091 287 V CB 0.273 32.090 31.823 -0.010 0.000 0.960 287 V HN 0.997 nan 8.190 nan 0.000 0.476 288 K N 4.773 125.146 120.400 -0.045 0.000 2.373 288 K HA 0.259 4.579 4.320 -0.000 0.000 0.200 288 K C 0.363 176.927 176.600 -0.059 0.000 1.054 288 K CA -0.087 56.164 56.287 -0.059 0.000 1.065 288 K CB 0.632 33.116 32.500 -0.028 0.000 0.886 288 K HN 0.780 nan 8.250 nan 0.000 0.546 289 R N -0.503 119.968 120.500 -0.049 0.000 2.579 289 R HA 0.344 4.684 4.340 -0.000 0.000 0.260 289 R C -1.452 174.827 176.300 -0.035 0.000 1.103 289 R CA -0.762 55.300 56.100 -0.064 0.000 0.942 289 R CB 1.125 31.360 30.300 -0.109 0.000 1.251 289 R HN -0.246 nan 8.270 nan 0.000 0.450 290 V N 4.116 124.010 119.914 -0.033 0.000 2.417 290 V HA 0.402 4.521 4.120 -0.000 0.000 0.291 290 V C -0.094 175.991 176.094 -0.015 0.000 1.024 290 V CA -0.761 61.533 62.300 -0.009 0.000 0.861 290 V CB 1.571 33.386 31.823 -0.015 0.000 0.985 290 V HN 0.586 nan 8.190 nan 0.000 0.436 291 L N 5.938 127.164 121.223 0.005 0.000 2.335 291 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 291 L C -0.404 176.477 176.870 0.019 0.000 1.037 291 L CA -0.384 54.457 54.840 0.001 0.000 0.895 291 L CB 1.409 43.469 42.059 0.003 0.000 1.266 291 L HN 0.456 nan 8.230 nan 0.000 0.439 292 V N 4.469 124.390 119.914 0.010 0.000 2.483 292 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 292 V C 0.525 176.628 176.094 0.016 0.000 1.035 292 V CA -0.606 61.703 62.300 0.015 0.000 0.896 292 V CB 1.818 33.642 31.823 0.002 0.000 0.986 292 V HN 0.557 nan 8.190 nan 0.000 0.447 293 M N 4.135 123.748 119.600 0.022 0.000 2.252 293 M HA 0.082 4.562 4.480 -0.000 0.000 0.348 293 M C 1.274 177.584 176.300 0.016 0.000 1.334 293 M CA 0.468 55.780 55.300 0.021 0.000 1.071 293 M CB 0.336 32.951 32.600 0.026 0.000 1.763 293 M HN 0.955 nan 8.290 nan 0.000 0.452 294 E N 2.800 123.009 120.200 0.015 0.000 2.086 294 E HA -0.224 4.126 4.350 -0.000 0.000 0.205 294 E C 1.706 178.313 176.600 0.012 0.000 1.027 294 E CA 2.788 59.196 56.400 0.013 0.000 0.830 294 E CB -0.066 29.642 29.700 0.013 0.000 0.751 294 E HN 0.788 nan 8.360 nan 0.000 0.456 295 S N -0.775 114.933 115.700 0.014 0.000 2.420 295 S HA -0.195 4.275 4.470 -0.000 0.000 0.237 295 S C 1.840 176.447 174.600 0.012 0.000 1.023 295 S CA 1.601 59.809 58.200 0.013 0.000 0.991 295 S CB -0.641 62.568 63.200 0.015 0.000 0.792 295 S HN 0.360 nan 8.310 nan 0.000 0.488 296 V N -2.700 117.221 119.914 0.011 0.000 3.528 296 V HA 0.708 4.828 4.120 -0.000 0.000 0.294 296 V C 2.232 178.327 176.094 0.002 0.000 1.404 296 V CA 0.030 62.335 62.300 0.008 0.000 1.065 296 V CB -0.767 31.062 31.823 0.011 0.000 0.904 296 V HN 0.440 nan 8.190 nan 0.000 0.435 297 A N 1.530 124.352 122.820 0.003 0.000 1.851 297 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 297 A C 1.919 179.502 177.584 -0.002 0.000 1.195 297 A CA 2.499 54.537 52.037 0.000 0.000 0.622 297 A CB -0.826 18.177 19.000 0.005 0.000 0.831 297 A HN 0.531 nan 8.150 nan 0.000 0.444 298 D N -0.808 119.592 120.400 0.001 0.000 2.104 298 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 298 D C 1.903 178.200 176.300 -0.005 0.000 0.994 298 D CA 1.640 55.639 54.000 -0.001 0.000 0.830 298 D CB -0.445 40.356 40.800 0.001 0.000 0.959 298 D HN 0.755 nan 8.370 nan 0.000 0.452 299 E N -0.040 120.157 120.200 -0.005 0.000 2.072 299 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 299 E C 2.173 178.764 176.600 -0.015 0.000 0.985 299 E CA 0.416 56.812 56.400 -0.008 0.000 0.801 299 E CB -0.061 29.636 29.700 -0.005 0.000 0.750 299 E HN 0.089 nan 8.360 nan 0.000 0.452 300 L N 0.463 121.675 121.223 -0.019 0.000 2.017 300 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 300 L C 2.262 179.115 176.870 -0.027 0.000 1.073 300 L CA 1.345 56.166 54.840 -0.032 0.000 0.745 300 L CB -0.500 41.534 42.059 -0.043 0.000 0.894 300 L HN 0.029 nan 8.230 nan 0.000 0.432 301 V N -0.028 119.876 119.914 -0.017 0.000 2.324 301 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 301 V C 2.712 178.798 176.094 -0.014 0.000 1.060 301 V CA 1.958 64.252 62.300 -0.010 0.000 1.042 301 V CB -0.743 31.079 31.823 -0.002 0.000 0.650 301 V HN 0.556 nan 8.190 nan 0.000 0.450 302 E N 0.600 120.791 120.200 -0.015 0.000 2.077 302 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 302 E C 2.183 178.769 176.600 -0.023 0.000 0.989 302 E CA 1.576 57.965 56.400 -0.019 0.000 0.800 302 E CB -0.254 29.437 29.700 -0.015 0.000 0.746 302 E HN 0.549 nan 8.360 nan 0.000 0.452 303 K N -0.021 120.365 120.400 -0.023 0.000 2.026 303 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 303 K C 2.084 178.667 176.600 -0.027 0.000 1.048 303 K CA 1.393 57.664 56.287 -0.026 0.000 0.929 303 K CB -0.241 32.241 32.500 -0.031 0.000 0.713 303 K HN 0.189 nan 8.250 nan 0.000 0.439 304 I N 1.197 121.754 120.570 -0.022 0.000 2.142 304 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 304 I C 2.482 178.585 176.117 -0.022 0.000 1.078 304 I CA 1.367 62.663 61.300 -0.005 0.000 1.343 304 I CB -1.226 36.787 38.000 0.022 0.000 1.046 304 I HN 0.247 nan 8.210 nan 0.000 0.405 305 R N 0.817 121.301 120.500 -0.028 0.000 2.112 305 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 305 R C 2.279 178.540 176.300 -0.065 0.000 1.137 305 R CA 2.229 58.300 56.100 -0.050 0.000 0.944 305 R CB -0.288 29.986 30.300 -0.043 0.000 0.857 305 R HN 0.437 nan 8.270 nan 0.000 0.435 306 E N 0.153 120.323 120.200 -0.050 0.000 2.085 306 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 306 E C 1.907 178.470 176.600 -0.062 0.000 0.994 306 E CA 1.574 57.943 56.400 -0.051 0.000 0.801 306 E CB 0.120 29.798 29.700 -0.037 0.000 0.743 306 E HN 0.294 nan 8.360 nan 0.000 0.453 307 K N -0.255 120.109 120.400 -0.059 0.000 2.217 307 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 307 K C 1.996 178.526 176.600 -0.117 0.000 1.051 307 K CA 0.657 56.905 56.287 -0.065 0.000 0.952 307 K CB 0.149 32.626 32.500 -0.038 0.000 0.736 307 K HN -0.002 nan 8.250 nan 0.000 0.453 308 V N 1.632 121.448 119.914 -0.164 0.000 2.343 308 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 308 V C 1.990 177.939 176.094 -0.242 0.000 1.051 308 V CA 1.573 63.683 62.300 -0.315 0.000 1.036 308 V CB -0.370 31.237 31.823 -0.360 0.000 0.654 308 V HN 0.301 nan 8.190 nan 0.000 0.451 309 L N 0.123 121.251 121.223 -0.158 0.000 2.353 309 L HA -0.101 4.238 4.340 -0.000 0.000 0.220 309 L C 2.342 179.153 176.870 -0.100 0.000 1.133 309 L CA 1.195 55.963 54.840 -0.120 0.000 0.798 309 L CB -0.587 41.419 42.059 -0.089 0.000 0.922 309 L HN 0.361 nan 8.230 nan 0.000 0.445 310 A N -0.502 122.260 122.820 -0.096 0.000 2.251 310 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 310 A C 0.996 178.535 177.584 -0.074 0.000 1.187 310 A CA -0.164 51.831 52.037 -0.071 0.000 0.823 310 A CB -0.176 18.791 19.000 -0.055 0.000 0.846 310 A HN 0.220 nan 8.150 nan 0.000 0.486 311 L N 1.721 122.878 121.223 -0.109 0.000 2.426 311 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 311 L C 0.771 177.598 176.870 -0.072 0.000 1.169 311 L CA -0.340 54.439 54.840 -0.101 0.000 0.836 311 L CB 0.905 42.859 42.059 -0.176 0.000 1.112 311 L HN 0.339 nan 8.230 nan 0.000 0.465 312 T N 0.949 115.479 114.554 -0.041 0.000 2.889 312 T HA 0.625 4.974 4.350 -0.000 0.000 0.291 312 T C -0.247 174.441 174.700 -0.020 0.000 0.995 312 T CA -0.611 61.474 62.100 -0.026 0.000 1.092 312 T CB 1.019 69.881 68.868 -0.010 0.000 0.954 312 T HN 0.314 nan 8.240 nan 0.000 0.506 313 I N 2.167 122.726 120.570 -0.018 0.000 2.433 313 I HA 0.718 4.888 4.170 -0.000 0.000 0.292 313 I C 0.838 176.956 176.117 0.003 0.000 1.001 313 I CA -0.483 60.812 61.300 -0.009 0.000 1.119 313 I CB 1.593 39.581 38.000 -0.021 0.000 1.289 313 I HN 1.088 nan 8.210 nan 0.000 0.438 314 G N 4.734 113.543 108.800 0.015 0.000 2.404 314 G HA2 0.056 4.016 3.960 -0.000 0.000 0.253 314 G HA3 0.056 4.016 3.960 -0.000 0.000 0.253 314 G C -1.595 173.324 174.900 0.032 0.000 1.253 314 G CA -0.869 44.242 45.100 0.019 0.000 0.917 314 G HN 0.560 nan 8.290 nan 0.000 0.480 315 N N 1.212 119.931 118.700 0.032 0.000 2.463 315 N HA 0.461 5.201 4.740 -0.000 0.000 0.270 315 N C -1.763 173.780 175.510 0.055 0.000 1.205 315 N CA -1.283 51.792 53.050 0.043 0.000 0.974 315 N CB 1.795 40.303 38.487 0.034 0.000 1.197 315 N HN 0.133 nan 8.380 nan 0.000 0.504 316 P HA -0.209 nan 4.420 nan 0.000 0.214 316 P C 1.192 178.548 177.300 0.093 0.000 1.162 316 P CA 1.252 64.404 63.100 0.087 0.000 0.879 316 P CB 0.048 31.805 31.700 0.095 0.000 0.786 317 E N -0.037 120.206 120.200 0.072 0.000 2.209 317 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 317 E C 0.432 177.049 176.600 0.029 0.000 0.993 317 E CA 1.454 57.880 56.400 0.043 0.000 0.819 317 E CB -1.062 28.639 29.700 0.002 0.000 0.745 317 E HN 0.265 nan 8.360 nan 0.000 0.477 318 D N 1.557 121.977 120.400 0.034 0.000 2.325 318 D HA 0.015 4.655 4.640 -0.000 0.000 0.225 318 D C -0.292 176.032 176.300 0.039 0.000 1.096 318 D CA 0.143 54.158 54.000 0.025 0.000 0.844 318 D CB -0.120 40.691 40.800 0.017 0.000 0.925 318 D HN 0.096 nan 8.370 nan 0.000 0.513 319 D N 0.420 120.857 120.400 0.062 0.000 2.737 319 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 319 D C 0.277 176.603 176.300 0.044 0.000 1.155 319 D CA 0.750 54.787 54.000 0.062 0.000 0.667 319 D CB -1.227 39.612 40.800 0.065 0.000 1.060 319 D HN 0.311 nan 8.370 nan 0.000 0.427 320 A N 0.244 123.090 122.820 0.043 0.000 2.425 320 A HA 0.103 4.423 4.320 -0.000 0.000 0.242 320 A C 1.398 179.008 177.584 0.043 0.000 1.077 320 A CA 0.087 52.145 52.037 0.034 0.000 0.781 320 A CB 0.579 19.598 19.000 0.032 0.000 1.020 320 A HN 0.017 nan 8.150 nan 0.000 0.494 321 D N 0.260 120.679 120.400 0.033 0.000 2.084 321 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 321 D C 0.459 176.802 176.300 0.072 0.000 0.985 321 D CA 1.363 55.391 54.000 0.046 0.000 0.826 321 D CB -0.105 40.710 40.800 0.024 0.000 0.978 321 D HN 0.353 nan 8.370 nan 0.000 0.456 322 I N 2.496 123.097 120.570 0.050 0.000 2.291 322 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 322 I C 0.786 176.937 176.117 0.057 0.000 1.050 322 I CA -0.201 61.134 61.300 0.059 0.000 1.245 322 I CB 0.201 38.219 38.000 0.030 0.000 1.405 322 I HN -0.134 nan 8.210 nan 0.000 0.478 323 T N 5.533 120.135 114.554 0.080 0.000 2.897 323 T HA 0.620 4.970 4.350 -0.000 0.000 0.278 323 T C -2.641 172.091 174.700 0.055 0.000 0.981 323 T CA -2.035 60.113 62.100 0.079 0.000 0.973 323 T CB 1.382 70.326 68.868 0.127 0.000 1.092 323 T HN 0.216 nan 8.240 nan 0.000 0.543 324 P HA 0.243 nan 4.420 nan 0.000 0.271 324 P C -0.000 177.314 177.300 0.024 0.000 1.218 324 P CA -0.493 62.629 63.100 0.035 0.000 0.780 324 P CB 0.401 32.124 31.700 0.037 0.000 0.901 325 L N 2.593 123.820 121.223 0.007 0.000 2.473 325 L HA 0.037 4.377 4.340 -0.000 0.000 0.268 325 L C 2.285 179.139 176.870 -0.027 0.000 1.215 325 L CA -0.355 54.476 54.840 -0.016 0.000 0.823 325 L CB -0.091 41.971 42.059 0.005 0.000 1.099 325 L HN 0.301 nan 8.230 nan 0.000 0.483 326 I N 0.518 121.040 120.570 -0.081 0.000 2.248 326 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 326 I C 0.559 176.597 176.117 -0.133 0.000 1.107 326 I CA 1.704 62.901 61.300 -0.171 0.000 1.373 326 I CB -0.238 37.379 38.000 -0.639 0.000 1.055 326 I HN 0.911 nan 8.210 nan 0.000 0.418 327 D N -4.541 115.796 120.400 -0.105 0.000 2.692 327 D HA 0.145 4.785 4.640 -0.000 0.000 0.290 327 D C 0.569 176.853 176.300 -0.026 0.000 1.281 327 D CA 0.013 53.976 54.000 -0.060 0.000 0.804 327 D CB 0.229 40.982 40.800 -0.077 0.000 1.331 327 D HN -0.182 nan 8.370 nan 0.000 0.432 328 T N -0.367 114.179 114.554 -0.013 0.000 2.674 328 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 328 T C 1.574 176.286 174.700 0.020 0.000 1.039 328 T CA 1.673 63.776 62.100 0.004 0.000 1.150 328 T CB -0.295 68.573 68.868 -0.001 0.000 0.864 328 T HN 0.431 nan 8.240 nan 0.000 0.427 329 K N 0.805 121.212 120.400 0.013 0.000 2.052 329 K HA -0.186 4.134 4.320 -0.000 0.000 0.215 329 K C 2.704 179.344 176.600 0.068 0.000 1.053 329 K CA 1.894 58.199 56.287 0.029 0.000 0.934 329 K CB -0.314 32.185 32.500 -0.002 0.000 0.717 329 K HN 0.226 nan 8.250 nan 0.000 0.450 330 S N 0.294 116.020 115.700 0.044 0.000 2.359 330 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 330 S C 2.037 176.724 174.600 0.144 0.000 1.035 330 S CA 1.410 59.668 58.200 0.096 0.000 1.018 330 S CB -0.324 62.894 63.200 0.031 0.000 0.876 330 S HN 0.524 nan 8.310 nan 0.000 0.448 331 A N 1.839 124.709 122.820 0.083 0.000 1.930 331 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 331 A C 1.793 179.424 177.584 0.079 0.000 1.175 331 A CA 1.626 53.707 52.037 0.074 0.000 0.627 331 A CB -0.622 18.403 19.000 0.043 0.000 0.815 331 A HN 0.350 nan 8.150 nan 0.000 0.443 332 D N -1.531 118.920 120.400 0.084 0.000 2.117 332 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 332 D C 1.668 178.035 176.300 0.112 0.000 0.987 332 D CA 1.554 55.603 54.000 0.080 0.000 0.829 332 D CB -0.523 40.322 40.800 0.077 0.000 0.961 332 D HN 0.661 nan 8.370 nan 0.000 0.460 333 Y N 1.391 121.711 120.300 0.033 0.000 2.128 333 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 333 Y C 2.212 178.144 175.900 0.053 0.000 1.154 333 Y CA 1.285 59.410 58.100 0.042 0.000 1.149 333 Y CB -0.139 38.348 38.460 0.046 0.000 0.976 333 Y HN -0.200 nan 8.280 nan 0.000 0.505 334 V N 0.690 120.596 119.914 -0.013 0.000 2.343 334 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 334 V C 2.262 178.313 176.094 -0.072 0.000 1.051 334 V CA 2.318 64.572 62.300 -0.078 0.000 1.036 334 V CB -0.688 31.167 31.823 0.055 0.000 0.654 334 V HN 0.457 nan 8.190 nan 0.000 0.451 335 E N 0.090 120.280 120.200 -0.017 0.000 2.153 335 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 335 E C 2.284 178.869 176.600 -0.024 0.000 0.988 335 E CA 1.113 57.514 56.400 0.003 0.000 0.811 335 E CB -0.312 29.401 29.700 0.023 0.000 0.746 335 E HN 0.640 nan 8.360 nan 0.000 0.466 336 G N 0.780 109.542 108.800 -0.064 0.000 2.408 336 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 336 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 336 G C 1.529 176.357 174.900 -0.118 0.000 1.150 336 G CA 0.276 45.332 45.100 -0.073 0.000 0.776 336 G HN 0.145 nan 8.290 nan 0.000 0.542 337 L N -0.103 120.997 121.223 -0.206 0.000 2.056 337 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 337 L C 2.800 179.583 176.870 -0.144 0.000 1.078 337 L CA 0.572 55.292 54.840 -0.200 0.000 0.749 337 L CB -0.281 41.619 42.059 -0.264 0.000 0.901 337 L HN 0.180 nan 8.230 nan 0.000 0.433 338 I N -0.042 120.494 120.570 -0.056 0.000 2.142 338 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 338 I C 2.224 178.344 176.117 0.005 0.000 1.078 338 I CA 1.194 62.531 61.300 0.061 0.000 1.343 338 I CB -0.372 37.739 38.000 0.184 0.000 1.046 338 I HN 0.332 nan 8.210 nan 0.000 0.405 339 N N 0.523 119.225 118.700 0.004 0.000 2.166 339 N HA -0.241 4.499 4.740 -0.000 0.000 0.186 339 N C 1.550 177.033 175.510 -0.044 0.000 1.019 339 N CA 1.499 54.550 53.050 0.002 0.000 0.856 339 N CB -0.575 37.915 38.487 0.005 0.000 0.993 339 N HN 0.474 nan 8.380 nan 0.000 0.426 340 D N 0.728 121.079 120.400 -0.080 0.000 2.117 340 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 340 D C 1.648 177.862 176.300 -0.143 0.000 0.982 340 D CA 1.011 54.958 54.000 -0.087 0.000 0.828 340 D CB 0.222 40.977 40.800 -0.076 0.000 0.967 340 D HN 0.162 nan 8.370 nan 0.000 0.464 341 A N 1.075 123.731 122.820 -0.273 0.000 1.877 341 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 341 A C 2.151 179.539 177.584 -0.327 0.000 1.186 341 A CA 1.671 53.441 52.037 -0.445 0.000 0.620 341 A CB -1.016 17.379 19.000 -1.009 0.000 0.822 341 A HN 0.395 nan 8.150 nan 0.000 0.443 342 N N -0.608 117.955 118.700 -0.228 0.000 2.084 342 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 342 N C 1.002 176.519 175.510 0.012 0.000 1.030 342 N CA 1.348 54.417 53.050 0.032 0.000 0.849 342 N CB -0.149 38.437 38.487 0.165 0.000 1.012 342 N HN 0.366 nan 8.380 nan 0.000 0.423 343 D N 0.603 120.996 120.400 -0.011 0.000 2.218 343 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 343 D C 1.247 177.540 176.300 -0.012 0.000 0.976 343 D CA 1.030 55.027 54.000 -0.004 0.000 0.853 343 D CB -0.033 40.764 40.800 -0.006 0.000 0.939 343 D HN 0.316 nan 8.370 nan 0.000 0.481 344 K N -0.758 119.621 120.400 -0.036 0.000 2.426 344 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 344 K C 1.045 177.634 176.600 -0.018 0.000 1.028 344 K CA 0.597 56.866 56.287 -0.029 0.000 1.047 344 K CB 1.008 33.482 32.500 -0.043 0.000 0.821 344 K HN 0.180 nan 8.250 nan 0.000 0.513 345 G N 0.871 109.665 108.800 -0.010 0.000 2.183 345 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.168 345 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.168 345 G C 0.109 175.028 174.900 0.032 0.000 1.008 345 G CA -0.146 44.963 45.100 0.014 0.000 0.677 345 G HN 0.380 nan 8.290 nan 0.000 0.498 346 A N 0.366 123.197 122.820 0.019 0.000 2.407 346 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 346 A C 0.671 178.402 177.584 0.245 0.000 1.082 346 A CA 1.015 53.105 52.037 0.088 0.000 0.785 346 A CB 0.344 19.301 19.000 -0.072 0.000 1.020 346 A HN 0.760 nan 8.150 nan 0.000 0.489 347 T N 2.310 117.011 114.554 0.244 0.000 2.762 347 T HA 0.491 4.841 4.350 -0.000 0.000 0.303 347 T C 0.278 175.061 174.700 0.137 0.000 0.977 347 T CA 0.312 62.513 62.100 0.169 0.000 0.961 347 T CB 0.661 69.580 68.868 0.084 0.000 0.944 347 T HN 0.927 nan 8.240 nan 0.000 0.481 348 A N 4.067 126.887 122.820 -0.000 0.000 2.347 348 A HA 0.439 4.759 4.320 -0.000 0.000 0.287 348 A C 1.144 178.598 177.584 -0.217 0.000 1.199 348 A CA -0.496 51.295 52.037 -0.410 0.000 0.851 348 A CB -0.150 18.512 19.000 -0.563 0.000 1.118 348 A HN 0.985 nan 8.150 nan 0.000 0.525 349 L N 2.046 123.150 121.223 -0.198 0.000 2.509 349 L HA 0.066 4.406 4.340 -0.000 0.000 0.222 349 L C 0.671 177.464 176.870 -0.128 0.000 1.123 349 L CA 0.547 55.318 54.840 -0.116 0.000 0.856 349 L CB -0.249 41.764 42.059 -0.076 0.000 0.985 349 L HN 0.642 nan 8.230 nan 0.000 0.456 350 T N -0.753 113.692 114.554 -0.182 0.000 2.942 350 T HA 0.208 4.558 4.350 -0.000 0.000 0.289 350 T C -0.355 174.249 174.700 -0.160 0.000 1.044 350 T CA -0.633 61.373 62.100 -0.157 0.000 1.023 350 T CB 2.417 71.188 68.868 -0.162 0.000 1.123 350 T HN 0.102 nan 8.240 nan 0.000 0.512 351 E N 1.388 121.518 120.200 -0.117 0.000 2.313 351 E HA 0.269 4.619 4.350 -0.000 0.000 0.276 351 E C -0.868 175.678 176.600 -0.090 0.000 1.031 351 E CA -0.433 55.911 56.400 -0.092 0.000 0.857 351 E CB 0.488 30.150 29.700 -0.064 0.000 1.040 351 E HN 0.482 nan 8.360 nan 0.000 0.408 352 I N 4.185 124.712 120.570 -0.073 0.000 2.352 352 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 352 I C 0.225 176.332 176.117 -0.018 0.000 1.036 352 I CA 0.016 61.292 61.300 -0.041 0.000 1.336 352 I CB 0.518 38.514 38.000 -0.008 0.000 1.407 352 I HN 0.510 nan 8.210 nan 0.000 0.497 353 K N 7.261 127.655 120.400 -0.010 0.000 2.561 353 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 353 K C -1.415 175.187 176.600 0.004 0.000 0.942 353 K CA -0.829 55.455 56.287 -0.005 0.000 0.818 353 K CB 2.025 34.516 32.500 -0.015 0.000 1.306 353 K HN 0.592 nan 8.250 nan 0.000 0.435 354 R N 3.076 123.581 120.500 0.008 0.000 2.575 354 R HA 0.324 4.664 4.340 -0.000 0.000 0.293 354 R C -1.463 174.843 176.300 0.009 0.000 0.983 354 R CA -0.496 55.612 56.100 0.013 0.000 0.887 354 R CB 1.885 32.197 30.300 0.019 0.000 1.184 354 R HN 0.706 nan 8.270 nan 0.000 0.445 355 E N 2.773 122.979 120.200 0.009 0.000 2.279 355 E HA 0.366 4.716 4.350 -0.000 0.000 0.252 355 E C -0.100 176.506 176.600 0.009 0.000 0.894 355 E CA 0.370 56.774 56.400 0.007 0.000 0.785 355 E CB 1.707 31.410 29.700 0.005 0.000 1.237 355 E HN 0.944 nan 8.360 nan 0.000 0.418 356 G N 3.951 112.756 108.800 0.008 0.000 2.561 356 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.289 356 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.289 356 G C 0.462 175.369 174.900 0.012 0.000 1.169 356 G CA 0.236 45.340 45.100 0.008 0.000 0.980 356 G HN 0.556 nan 8.290 nan 0.000 0.550 357 N N 0.386 119.094 118.700 0.013 0.000 2.235 357 N HA 0.262 5.002 4.740 -0.000 0.000 0.209 357 N C 0.192 175.714 175.510 0.020 0.000 1.122 357 N CA 0.086 53.146 53.050 0.016 0.000 0.845 357 N CB 0.426 38.920 38.487 0.012 0.000 1.004 357 N HN 0.453 nan 8.380 nan 0.000 0.499 358 L N 1.662 122.897 121.223 0.019 0.000 2.261 358 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 358 L C -0.524 176.358 176.870 0.020 0.000 1.059 358 L CA -0.194 54.658 54.840 0.021 0.000 0.816 358 L CB 0.274 42.344 42.059 0.019 0.000 1.191 358 L HN -0.052 nan 8.230 nan 0.000 0.431 359 I N 4.491 125.076 120.570 0.026 0.000 2.359 359 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 359 I C -0.135 175.997 176.117 0.026 0.000 0.987 359 I CA -0.575 60.742 61.300 0.029 0.000 1.225 359 I CB 1.402 39.428 38.000 0.042 0.000 1.366 359 I HN 0.561 nan 8.210 nan 0.000 0.466 360 C N 7.510 126.816 119.300 0.010 0.000 2.605 360 C HA 0.227 4.687 4.460 -0.000 0.000 0.404 360 C C -1.889 173.099 174.990 -0.003 0.000 1.284 360 C CA -0.900 58.111 59.018 -0.012 0.000 2.199 360 C CB -0.109 27.612 27.740 -0.033 0.000 2.647 360 C HN 0.481 nan 8.230 nan 0.000 0.604 361 P HA 0.167 nan 4.420 nan 0.000 0.262 361 P C -0.737 176.539 177.300 -0.039 0.000 1.199 361 P CA 0.474 63.553 63.100 -0.035 0.000 0.763 361 P CB 0.382 31.836 31.700 -0.411 0.000 0.790 362 I N 4.197 124.837 120.570 0.118 0.000 2.474 362 I HA 0.464 4.634 4.170 -0.000 0.000 0.294 362 I C -1.482 174.668 176.117 0.056 0.000 1.005 362 I CA -1.305 59.987 61.300 -0.014 0.000 1.113 362 I CB 1.817 39.728 38.000 -0.147 0.000 1.289 362 I HN 0.068 nan 8.210 nan 0.000 0.436 363 L N 8.062 129.232 121.223 -0.089 0.000 2.298 363 L HA 0.586 4.926 4.340 -0.000 0.000 0.284 363 L C -1.748 175.029 176.870 -0.157 0.000 1.013 363 L CA 0.059 54.893 54.840 -0.011 0.000 0.824 363 L CB 0.834 42.897 42.059 0.006 0.000 1.221 363 L HN 0.544 nan 8.230 nan 0.000 0.418 364 F N 3.615 123.584 119.950 0.033 0.000 2.427 364 F HA 0.402 4.929 4.527 -0.000 0.000 0.346 364 F C 0.357 176.156 175.800 -0.002 0.000 1.120 364 F CA -0.332 57.673 58.000 0.008 0.000 1.033 364 F CB 1.531 40.528 39.000 -0.004 0.000 1.126 364 F HN 0.509 nan 8.300 nan 0.000 0.462 365 D N 2.408 122.926 120.400 0.197 0.000 2.384 365 D HA 0.305 4.945 4.640 -0.000 0.000 0.250 365 D C -0.456 175.908 176.300 0.107 0.000 1.029 365 D CA -0.384 53.681 54.000 0.109 0.000 0.990 365 D CB 1.032 41.868 40.800 0.059 0.000 1.175 365 D HN 0.403 nan 8.370 nan 0.000 0.532 366 K N -0.155 120.279 120.400 0.056 0.000 3.077 366 K HA -0.101 4.219 4.320 -0.000 0.000 0.264 366 K C -0.540 176.072 176.600 0.020 0.000 1.008 366 K CA 0.182 56.490 56.287 0.036 0.000 0.740 366 K CB -2.362 30.162 32.500 0.040 0.000 1.273 366 K HN 0.201 nan 8.250 nan 0.000 0.477 367 V N 1.404 121.320 119.914 0.003 0.000 2.686 367 V HA 0.170 4.290 4.120 -0.000 0.000 0.295 367 V C 1.263 177.324 176.094 -0.055 0.000 1.055 367 V CA 0.171 62.442 62.300 -0.050 0.000 1.050 367 V CB 1.574 33.349 31.823 -0.079 0.000 0.984 367 V HN 0.524 nan 8.190 nan 0.000 0.482 368 T N -0.409 114.112 114.554 -0.055 0.000 2.949 368 T HA 0.284 4.634 4.350 -0.000 0.000 0.287 368 T C 1.165 175.858 174.700 -0.012 0.000 1.034 368 T CA 0.160 62.247 62.100 -0.022 0.000 1.018 368 T CB 1.509 70.381 68.868 0.006 0.000 1.135 368 T HN 0.792 nan 8.240 nan 0.000 0.532 369 T N -2.062 112.535 114.554 0.071 0.000 3.051 369 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 369 T C 1.230 176.164 174.700 0.389 0.000 1.127 369 T CA 1.668 63.926 62.100 0.264 0.000 1.107 369 T CB -0.784 68.307 68.868 0.372 0.000 0.898 369 T HN 0.785 nan 8.240 nan 0.000 0.517 370 D N 0.171 120.682 120.400 0.184 0.000 2.347 370 D HA 0.064 4.704 4.640 -0.000 0.000 0.213 370 D C 0.637 177.007 176.300 0.117 0.000 0.985 370 D CA 0.159 54.244 54.000 0.141 0.000 0.879 370 D CB -0.308 40.536 40.800 0.073 0.000 0.919 370 D HN 0.479 nan 8.370 nan 0.000 0.526 371 M N 0.272 119.922 119.600 0.083 0.000 2.277 371 M HA 0.343 4.823 4.480 -0.000 0.000 0.350 371 M C 1.207 177.553 176.300 0.076 0.000 1.180 371 M CA -0.555 54.754 55.300 0.015 0.000 1.103 371 M CB 1.645 34.190 32.600 -0.092 0.000 1.577 371 M HN -0.177 nan 8.290 nan 0.000 0.459 372 R N 0.792 121.325 120.500 0.056 0.000 2.105 372 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 372 R C 1.828 178.166 176.300 0.064 0.000 1.135 372 R CA 1.220 57.383 56.100 0.105 0.000 0.967 372 R CB -0.464 29.858 30.300 0.037 0.000 0.861 372 R HN 0.542 nan 8.270 nan 0.000 0.442 373 L N 0.718 121.905 121.223 -0.061 0.000 2.353 373 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 373 L C 2.095 178.872 176.870 -0.154 0.000 1.133 373 L CA 1.359 56.137 54.840 -0.104 0.000 0.798 373 L CB -0.327 41.622 42.059 -0.183 0.000 0.922 373 L HN 0.113 nan 8.230 nan 0.000 0.445 374 A N -1.682 120.974 122.820 -0.274 0.000 2.015 374 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 374 A C 1.658 178.760 177.584 -0.803 0.000 1.163 374 A CA 1.693 53.352 52.037 -0.630 0.000 0.646 374 A CB -0.674 17.783 19.000 -0.905 0.000 0.806 374 A HN 0.668 nan 8.150 nan 0.000 0.448 375 W N -0.579 120.755 121.300 0.058 0.000 3.298 375 W HA 0.255 4.915 4.660 -0.000 0.000 0.239 375 W C 0.377 177.006 176.519 0.183 0.000 1.082 375 W CA -0.345 57.063 57.345 0.104 0.000 1.711 375 W CB 0.058 29.561 29.460 0.071 0.000 0.944 375 W HN 0.036 nan 8.180 nan 0.000 0.712 376 E N 2.252 122.674 120.200 0.370 0.000 2.360 376 E HA 0.037 4.386 4.350 -0.000 0.000 0.269 376 E C -0.270 176.503 176.600 0.289 0.000 1.022 376 E CA -0.146 56.471 56.400 0.362 0.000 0.887 376 E CB 0.884 30.781 29.700 0.329 0.000 0.990 376 E HN 0.021 nan 8.360 nan 0.000 0.426 377 E N 4.424 124.805 120.200 0.301 0.000 2.166 377 E HA 0.028 4.378 4.350 -0.000 0.000 0.279 377 E C -1.829 174.963 176.600 0.320 0.000 1.095 377 E CA -1.770 54.737 56.400 0.179 0.000 0.888 377 E CB 0.665 30.345 29.700 -0.034 0.000 1.041 377 E HN 0.243 nan 8.360 nan 0.000 0.414 378 P HA -0.008 nan 4.420 nan 0.000 0.215 378 P C -0.198 177.366 177.300 0.441 0.000 1.157 378 P CA 0.289 63.567 63.100 0.297 0.000 0.856 378 P CB 0.124 31.896 31.700 0.119 0.000 0.786 379 F N -1.071 118.942 119.950 0.105 0.000 3.071 379 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 379 F C 0.575 176.414 175.800 0.065 0.000 0.919 379 F CA 0.999 59.050 58.000 0.085 0.000 1.050 379 F CB -1.520 37.559 39.000 0.132 0.000 1.040 379 F HN 0.086 nan 8.300 nan 0.000 0.692 380 G N -0.500 108.343 108.800 0.072 0.000 2.677 380 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 380 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 380 G C -3.011 171.896 174.900 0.011 0.000 1.435 380 G CA -0.888 44.234 45.100 0.036 0.000 0.826 380 G HN -0.181 nan 8.290 nan 0.000 0.491 381 P HA 0.239 nan 4.420 nan 0.000 0.232 381 P C -0.480 176.958 177.300 0.230 0.000 1.738 381 P CA 0.035 63.241 63.100 0.177 0.000 0.948 381 P CB 0.015 31.876 31.700 0.268 0.000 1.943 382 V N 2.245 122.197 119.914 0.064 0.000 2.525 382 V HA 0.369 4.489 4.120 -0.000 0.000 0.299 382 V C -0.296 175.803 176.094 0.009 0.000 1.034 382 V CA -0.868 61.505 62.300 0.122 0.000 0.863 382 V CB 2.396 34.313 31.823 0.156 0.000 0.999 382 V HN 0.062 nan 8.190 nan 0.000 0.423 383 L N 8.435 129.691 121.223 0.054 0.000 2.349 383 L HA 0.822 5.162 4.340 -0.000 0.000 0.278 383 L C -2.641 174.285 176.870 0.093 0.000 0.996 383 L CA -1.649 53.180 54.840 -0.018 0.000 0.825 383 L CB 2.451 44.430 42.059 -0.134 0.000 1.243 383 L HN 0.407 nan 8.230 nan 0.000 0.412 384 P HA 0.380 nan 4.420 nan 0.000 0.286 384 P C -1.286 176.024 177.300 0.017 0.000 1.261 384 P CA -0.427 62.707 63.100 0.057 0.000 0.821 384 P CB 1.775 33.455 31.700 -0.034 0.000 1.013 385 I N 3.773 124.363 120.570 0.033 0.000 2.389 385 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 385 I C 0.354 176.465 176.117 -0.010 0.000 0.999 385 I CA -0.829 60.476 61.300 0.009 0.000 1.129 385 I CB 1.101 39.116 38.000 0.025 0.000 1.288 385 I HN 0.255 nan 8.210 nan 0.000 0.444 386 I N 6.110 126.661 120.570 -0.032 0.000 2.389 386 I HA 0.397 4.566 4.170 -0.000 0.000 0.288 386 I C 0.146 176.251 176.117 -0.021 0.000 0.999 386 I CA -0.715 60.559 61.300 -0.043 0.000 1.129 386 I CB 1.439 39.385 38.000 -0.091 0.000 1.288 386 I HN 0.393 nan 8.210 nan 0.000 0.444 387 R N 5.298 125.792 120.500 -0.009 0.000 2.308 387 R HA 0.558 4.898 4.340 -0.000 0.000 0.305 387 R C -0.408 175.894 176.300 0.004 0.000 1.053 387 R CA -0.512 55.589 56.100 0.001 0.000 0.957 387 R CB 1.421 31.724 30.300 0.006 0.000 1.022 387 R HN 0.539 nan 8.270 nan 0.000 0.461 388 V N -0.990 118.929 119.914 0.009 0.000 3.103 388 V HA 0.580 4.700 4.120 -0.000 0.000 0.318 388 V C 0.677 176.781 176.094 0.017 0.000 1.114 388 V CA -0.575 61.733 62.300 0.015 0.000 1.020 388 V CB 2.026 33.859 31.823 0.017 0.000 1.085 388 V HN 0.918 nan 8.190 nan 0.000 0.446 389 T N -2.132 112.434 114.554 0.019 0.000 3.040 389 T HA 0.457 4.807 4.350 -0.000 0.000 0.266 389 T C 0.434 175.147 174.700 0.021 0.000 1.005 389 T CA 0.469 62.581 62.100 0.019 0.000 0.906 389 T CB -0.522 68.357 68.868 0.018 0.000 1.082 389 T HN 1.737 nan 8.240 nan 0.000 0.531 390 S N -0.901 114.812 115.700 0.022 0.000 2.567 390 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 390 S C 0.495 175.110 174.600 0.024 0.000 1.152 390 S CA -0.443 57.771 58.200 0.023 0.000 0.835 390 S CB 1.362 64.575 63.200 0.022 0.000 1.115 390 S HN -0.136 nan 8.310 nan 0.000 0.459 391 V N 1.635 121.563 119.914 0.024 0.000 2.407 391 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 391 V C 2.503 178.611 176.094 0.023 0.000 1.055 391 V CA 2.535 64.849 62.300 0.023 0.000 1.049 391 V CB -1.140 30.696 31.823 0.022 0.000 0.662 391 V HN 0.952 nan 8.190 nan 0.000 0.455 392 E N 0.020 120.233 120.200 0.023 0.000 2.097 392 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 392 E C 2.213 178.831 176.600 0.029 0.000 1.000 392 E CA 1.778 58.192 56.400 0.024 0.000 0.804 392 E CB -0.250 29.463 29.700 0.022 0.000 0.740 392 E HN 0.712 nan 8.360 nan 0.000 0.454 393 E N 0.021 120.239 120.200 0.030 0.000 2.051 393 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 393 E C 2.029 178.653 176.600 0.039 0.000 0.991 393 E CA 1.018 57.439 56.400 0.036 0.000 0.799 393 E CB -0.140 29.580 29.700 0.032 0.000 0.748 393 E HN 0.252 nan 8.360 nan 0.000 0.449 394 A N 1.118 123.957 122.820 0.032 0.000 1.908 394 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 394 A C 2.165 179.771 177.584 0.036 0.000 1.181 394 A CA 1.517 53.572 52.037 0.030 0.000 0.627 394 A CB -0.678 18.337 19.000 0.026 0.000 0.818 394 A HN 0.357 nan 8.150 nan 0.000 0.445 395 I N -0.736 119.854 120.570 0.033 0.000 2.226 395 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 395 I C 2.551 178.698 176.117 0.049 0.000 1.100 395 I CA 1.598 62.917 61.300 0.033 0.000 1.374 395 I CB -0.415 37.599 38.000 0.023 0.000 1.057 395 I HN 0.429 nan 8.210 nan 0.000 0.413 396 E N 0.900 121.132 120.200 0.054 0.000 2.038 396 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 396 E C 2.297 178.966 176.600 0.114 0.000 1.000 396 E CA 1.467 57.909 56.400 0.070 0.000 0.803 396 E CB -0.096 29.642 29.700 0.063 0.000 0.750 396 E HN 0.460 nan 8.360 nan 0.000 0.448 397 I N 0.417 121.062 120.570 0.124 0.000 2.226 397 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 397 I C 2.656 178.891 176.117 0.197 0.000 1.100 397 I CA 0.657 62.072 61.300 0.193 0.000 1.374 397 I CB -0.266 37.790 38.000 0.093 0.000 1.057 397 I HN 0.064 nan 8.210 nan 0.000 0.413 398 S N 1.097 116.864 115.700 0.111 0.000 2.359 398 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 398 S C 1.805 176.492 174.600 0.144 0.000 1.035 398 S CA 1.895 60.157 58.200 0.104 0.000 1.018 398 S CB -0.265 62.972 63.200 0.061 0.000 0.876 398 S HN 0.412 nan 8.310 nan 0.000 0.448 399 N N 0.999 119.768 118.700 0.115 0.000 2.459 399 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 399 N C 1.456 177.028 175.510 0.104 0.000 1.046 399 N CA 0.644 53.749 53.050 0.092 0.000 0.904 399 N CB -0.315 38.204 38.487 0.054 0.000 0.964 399 N HN 0.507 nan 8.380 nan 0.000 0.444 400 K N 0.728 121.227 120.400 0.164 0.000 2.280 400 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 400 K C 0.705 177.344 176.600 0.065 0.000 1.047 400 K CA 0.294 56.645 56.287 0.108 0.000 0.942 400 K CB -0.069 32.530 32.500 0.165 0.000 0.739 400 K HN -0.025 nan 8.250 nan 0.000 0.457 401 S N 0.830 116.702 115.700 0.287 0.000 2.573 401 S HA -0.046 4.424 4.470 -0.000 0.000 0.277 401 S C 1.009 175.638 174.600 0.048 0.000 1.346 401 S CA -0.175 58.189 58.200 0.273 0.000 1.034 401 S CB 0.676 64.112 63.200 0.393 0.000 0.879 401 S HN 0.483 nan 8.310 nan 0.000 0.528 402 E N 2.379 122.522 120.200 -0.094 0.000 2.435 402 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 402 E C -0.567 175.903 176.600 -0.215 0.000 1.029 402 E CA 0.408 56.681 56.400 -0.211 0.000 0.865 402 E CB -0.102 29.389 29.700 -0.348 0.000 0.833 402 E HN 0.688 nan 8.360 nan 0.000 0.510 403 Y N 0.510 120.858 120.300 0.080 0.000 2.335 403 Y HA 0.524 5.074 4.550 -0.000 0.000 0.323 403 Y C 1.140 177.073 175.900 0.054 0.000 1.224 403 Y CA -0.079 58.062 58.100 0.068 0.000 1.241 403 Y CB 1.905 40.420 38.460 0.092 0.000 1.235 403 Y HN 0.016 nan 8.280 nan 0.000 0.492 404 G N 1.721 110.645 108.800 0.205 0.000 4.775 404 G HA2 0.235 4.195 3.960 -0.000 0.000 0.222 404 G HA3 0.235 4.195 3.960 -0.000 0.000 0.222 404 G C -0.245 174.682 174.900 0.046 0.000 0.974 404 G CA -0.216 44.944 45.100 0.101 0.000 0.614 404 G HN 0.553 nan 8.290 nan 0.000 0.427 405 L N -0.097 121.160 121.223 0.056 0.000 2.056 405 L HA 0.490 4.830 4.340 -0.000 0.000 0.202 405 L C 1.101 177.968 176.870 -0.003 0.000 1.086 405 L CA 1.855 56.689 54.840 -0.010 0.000 0.758 405 L CB -0.267 41.810 42.059 0.031 0.000 0.912 405 L HN 0.424 nan 8.230 nan 0.000 0.446 406 Q N -1.952 117.880 119.800 0.054 0.000 2.615 406 Q HA 0.718 5.058 4.340 -0.000 0.000 0.298 406 Q C -1.562 174.477 176.000 0.064 0.000 1.023 406 Q CA -0.633 55.213 55.803 0.073 0.000 0.768 406 Q CB 2.153 30.988 28.738 0.161 0.000 1.500 406 Q HN 0.261 nan 8.270 nan 0.000 0.441 407 A N 0.447 123.301 122.820 0.057 0.000 2.587 407 A HA 0.781 5.101 4.320 -0.000 0.000 0.293 407 A C -1.327 176.267 177.584 0.017 0.000 1.087 407 A CA -0.515 51.541 52.037 0.031 0.000 0.692 407 A CB 2.205 21.203 19.000 -0.002 0.000 1.291 407 A HN 0.419 nan 8.150 nan 0.000 0.407 408 S N 0.047 115.744 115.700 -0.006 0.000 2.503 408 S HA 0.776 5.246 4.470 -0.000 0.000 0.301 408 S C -0.768 173.720 174.600 -0.187 0.000 1.087 408 S CA -0.333 57.790 58.200 -0.128 0.000 1.042 408 S CB 0.801 63.963 63.200 -0.062 0.000 1.043 408 S HN 0.494 nan 8.310 nan 0.000 0.489 409 I N 2.751 123.087 120.570 -0.390 0.000 2.466 409 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 409 I C -1.547 174.288 176.117 -0.470 0.000 1.026 409 I CA -0.490 60.641 61.300 -0.282 0.000 1.078 409 I CB 1.481 39.351 38.000 -0.216 0.000 1.249 409 I HN 0.471 nan 8.210 nan 0.000 0.429 410 F N 4.072 124.007 119.950 -0.026 0.000 2.375 410 F HA 0.660 5.187 4.527 -0.000 0.000 0.361 410 F C 0.420 176.224 175.800 0.006 0.000 1.117 410 F CA -0.457 57.542 58.000 -0.002 0.000 1.037 410 F CB 1.897 40.905 39.000 0.014 0.000 1.192 410 F HN 0.372 nan 8.300 nan 0.000 0.452 411 T N 1.446 116.084 114.554 0.140 0.000 2.775 411 T HA 0.235 4.585 4.350 -0.000 0.000 0.320 411 T C -0.267 174.528 174.700 0.158 0.000 1.597 411 T CA -0.636 61.533 62.100 0.115 0.000 1.022 411 T CB 1.240 70.139 68.868 0.052 0.000 1.485 411 T HN 0.406 nan 8.240 nan 0.000 0.494 412 N N 1.249 120.048 118.700 0.163 0.000 2.236 412 N HA 0.175 4.915 4.740 -0.000 0.000 0.196 412 N C -0.553 175.099 175.510 0.236 0.000 1.114 412 N CA 0.019 53.193 53.050 0.207 0.000 0.859 412 N CB 0.433 39.004 38.487 0.139 0.000 0.982 412 N HN 0.550 nan 8.380 nan 0.000 0.493 413 D N 0.097 120.612 120.400 0.192 0.000 2.524 413 D HA 0.104 4.744 4.640 -0.000 0.000 0.222 413 D C 0.703 177.138 176.300 0.225 0.000 1.142 413 D CA -0.494 53.615 54.000 0.182 0.000 0.973 413 D CB -0.197 40.668 40.800 0.108 0.000 1.025 413 D HN -0.136 nan 8.370 nan 0.000 0.519 414 F N 2.871 122.862 119.950 0.069 0.000 2.069 414 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 414 F C -0.448 175.443 175.800 0.150 0.000 1.113 414 F CA 0.892 58.958 58.000 0.110 0.000 1.214 414 F CB -1.272 37.793 39.000 0.108 0.000 0.978 414 F HN 0.396 nan 8.300 nan 0.000 0.474 415 P HA -0.202 nan 4.420 nan 0.000 0.218 415 P C 1.626 179.015 177.300 0.149 0.000 1.148 415 P CA 1.660 64.859 63.100 0.165 0.000 0.822 415 P CB -0.234 31.520 31.700 0.089 0.000 0.784 416 R N 0.010 120.578 120.500 0.114 0.000 2.073 416 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 416 R C 2.186 178.513 176.300 0.045 0.000 1.120 416 R CA 1.393 57.536 56.100 0.072 0.000 0.967 416 R CB -0.722 29.612 30.300 0.057 0.000 0.862 416 R HN 0.031 nan 8.270 nan 0.000 0.436 417 A N 0.299 123.123 122.820 0.006 0.000 1.940 417 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 417 A C 1.957 179.480 177.584 -0.101 0.000 1.176 417 A CA 1.208 53.179 52.037 -0.109 0.000 0.631 417 A CB -0.727 18.090 19.000 -0.305 0.000 0.814 417 A HN 0.413 nan 8.150 nan 0.000 0.446 418 F N 0.312 120.191 119.950 -0.118 0.000 2.146 418 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 418 F C 2.566 178.334 175.800 -0.054 0.000 1.096 418 F CA 1.368 59.320 58.000 -0.081 0.000 1.275 418 F CB -0.450 38.531 39.000 -0.032 0.000 1.008 418 F HN 0.297 nan 8.300 nan 0.000 0.480 419 G N -0.071 108.817 108.800 0.147 0.000 2.422 419 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 419 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 419 G C 1.714 176.628 174.900 0.024 0.000 1.146 419 G CA 0.998 46.146 45.100 0.079 0.000 0.769 419 G HN 0.369 nan 8.290 nan 0.000 0.547 420 I N 1.278 121.846 120.570 -0.004 0.000 2.252 420 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 420 I C 3.262 179.343 176.117 -0.060 0.000 1.102 420 I CA 0.826 62.108 61.300 -0.029 0.000 1.385 420 I CB -0.159 37.818 38.000 -0.039 0.000 1.064 420 I HN 0.224 nan 8.210 nan 0.000 0.414 421 A N 0.611 123.363 122.820 -0.114 0.000 1.908 421 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 421 A C 2.197 179.716 177.584 -0.109 0.000 1.181 421 A CA 1.817 53.755 52.037 -0.166 0.000 0.627 421 A CB -0.659 18.148 19.000 -0.322 0.000 0.818 421 A HN 0.456 nan 8.150 nan 0.000 0.445 422 E N -0.431 119.731 120.200 -0.064 0.000 2.130 422 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 422 E C 2.110 178.697 176.600 -0.022 0.000 0.998 422 E CA 1.528 57.912 56.400 -0.026 0.000 0.806 422 E CB -0.203 29.506 29.700 0.016 0.000 0.738 422 E HN 0.774 nan 8.360 nan 0.000 0.459 423 Q N 0.011 119.800 119.800 -0.019 0.000 2.389 423 Q HA 0.082 4.422 4.340 -0.000 0.000 0.204 423 Q C 0.399 176.391 176.000 -0.013 0.000 0.944 423 Q CA 0.080 55.877 55.803 -0.010 0.000 0.908 423 Q CB 0.273 29.010 28.738 -0.002 0.000 1.002 423 Q HN 0.235 nan 8.270 nan 0.000 0.493 424 L N 1.893 123.100 121.223 -0.027 0.000 2.367 424 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 424 L C 0.142 177.001 176.870 -0.018 0.000 1.129 424 L CA 0.038 54.866 54.840 -0.020 0.000 0.839 424 L CB 0.704 42.743 42.059 -0.035 0.000 1.133 424 L HN 0.049 nan 8.230 nan 0.000 0.453 425 E N 3.670 123.870 120.200 -0.000 0.000 1.979 425 E HA 0.222 4.572 4.350 -0.000 0.000 0.285 425 E C -0.618 175.982 176.600 0.001 0.000 1.188 425 E CA -0.220 56.179 56.400 -0.001 0.000 1.214 425 E CB 0.329 30.035 29.700 0.009 0.000 1.210 425 E HN 0.419 nan 8.360 nan 0.000 0.477 426 V N -2.555 117.347 119.914 -0.020 0.000 3.182 426 V HA 0.680 4.800 4.120 -0.000 0.000 0.308 426 V C 0.899 176.956 176.094 -0.061 0.000 1.240 426 V CA -0.587 61.697 62.300 -0.027 0.000 1.063 426 V CB 1.253 33.066 31.823 -0.017 0.000 1.076 426 V HN 0.276 nan 8.190 nan 0.000 0.446 427 G N -0.026 108.724 108.800 -0.083 0.000 2.408 427 G HA2 0.329 4.289 3.960 -0.000 0.000 0.213 427 G HA3 0.329 4.289 3.960 -0.000 0.000 0.213 427 G C 0.487 175.314 174.900 -0.121 0.000 1.177 427 G CA 1.057 46.085 45.100 -0.121 0.000 0.802 427 G HN 0.878 nan 8.290 nan 0.000 0.533 428 T N -0.004 114.492 114.554 -0.095 0.000 2.886 428 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 428 T C -1.162 173.463 174.700 -0.126 0.000 1.012 428 T CA -0.362 61.660 62.100 -0.129 0.000 0.982 428 T CB 2.753 71.579 68.868 -0.070 0.000 1.018 428 T HN -0.050 nan 8.240 nan 0.000 0.451 429 V N 3.580 123.352 119.914 -0.236 0.000 2.409 429 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 429 V C -0.763 175.132 176.094 -0.332 0.000 1.020 429 V CA -0.864 61.305 62.300 -0.218 0.000 0.848 429 V CB 1.158 32.828 31.823 -0.254 0.000 0.990 429 V HN 0.876 nan 8.190 nan 0.000 0.430 430 H N 4.238 123.203 119.070 -0.176 0.000 2.517 430 H HA 0.577 5.133 4.556 -0.000 0.000 0.317 430 H C -0.237 174.909 175.328 -0.304 0.000 1.080 430 H CA -0.291 55.651 56.048 -0.178 0.000 1.301 430 H CB 1.276 30.973 29.762 -0.107 0.000 1.425 430 H HN 0.523 nan 8.280 nan 0.000 0.471 431 I N 3.298 123.736 120.570 -0.220 0.000 2.315 431 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 431 I C 0.048 176.005 176.117 -0.266 0.000 1.006 431 I CA -0.541 60.533 61.300 -0.377 0.000 1.265 431 I CB 0.807 38.436 38.000 -0.619 0.000 1.387 431 I HN 0.761 nan 8.210 nan 0.000 0.475 432 N N 3.861 122.287 118.700 -0.456 0.000 2.725 432 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 432 N C -0.808 174.668 175.510 -0.058 0.000 1.103 432 N CA 0.853 53.761 53.050 -0.237 0.000 0.707 432 N CB -1.075 37.478 38.487 0.110 0.000 1.043 432 N HN 0.647 nan 8.380 nan 0.000 0.553 433 N N -0.154 118.411 118.700 -0.225 0.000 2.610 433 N HA 0.223 4.963 4.740 -0.000 0.000 0.264 433 N C -0.451 175.060 175.510 0.002 0.000 1.348 433 N CA -0.647 52.419 53.050 0.027 0.000 0.819 433 N CB 1.644 40.166 38.487 0.059 0.000 1.521 433 N HN 0.200 nan 8.380 nan 0.000 0.497 434 K N -0.746 119.702 120.400 0.079 0.000 2.138 434 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 434 K C 0.055 176.532 176.600 -0.204 0.000 1.015 434 K CA -0.324 55.994 56.287 0.052 0.000 0.917 434 K CB 0.141 32.675 32.500 0.057 0.000 1.021 434 K HN 0.538 nan 8.250 nan 0.000 0.485 435 T N -0.216 114.252 114.554 -0.144 0.000 2.860 435 T HA 0.192 4.542 4.350 -0.000 0.000 0.299 435 T C -0.294 174.241 174.700 -0.275 0.000 1.045 435 T CA -0.539 61.422 62.100 -0.233 0.000 1.071 435 T CB 0.462 69.342 68.868 0.020 0.000 0.985 435 T HN 0.791 nan 8.240 nan 0.000 0.537 436 Q N -0.444 119.202 119.800 -0.258 0.000 2.646 436 Q HA 0.303 4.643 4.340 -0.000 0.000 0.260 436 Q C 0.353 176.372 176.000 0.032 0.000 0.975 436 Q CA -1.134 54.593 55.803 -0.128 0.000 0.936 436 Q CB 0.992 29.609 28.738 -0.201 0.000 1.591 436 Q HN 0.620 nan 8.270 nan 0.000 0.412 437 R N 1.840 122.274 120.500 -0.110 0.000 2.152 437 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 437 R C 0.719 176.954 176.300 -0.108 0.000 1.117 437 R CA 1.337 57.260 56.100 -0.296 0.000 0.981 437 R CB -0.685 29.133 30.300 -0.804 0.000 0.870 437 R HN 0.831 nan 8.270 nan 0.000 0.451 438 G N 0.747 109.477 108.800 -0.116 0.000 2.382 438 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 438 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 438 G C -0.333 174.460 174.900 -0.178 0.000 0.948 438 G CA 0.953 45.977 45.100 -0.126 0.000 0.908 438 G HN 0.415 nan 8.290 nan 0.000 0.415 439 T N 1.703 116.026 114.554 -0.384 0.000 2.260 439 T HA -0.154 4.196 4.350 -0.000 0.000 0.543 439 T C 0.977 175.385 174.700 -0.486 0.000 0.855 439 T CA 0.636 62.344 62.100 -0.653 0.000 2.888 439 T CB -0.558 67.665 68.868 -1.076 0.000 1.762 439 T HN 0.777 nan 8.240 nan 0.000 0.477 440 D N 2.261 122.447 120.400 -0.357 0.000 2.354 440 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 440 D C 1.910 178.098 176.300 -0.188 0.000 0.970 440 D CA 1.251 55.101 54.000 -0.250 0.000 0.905 440 D CB 0.009 40.658 40.800 -0.252 0.000 0.903 440 D HN 0.824 nan 8.370 nan 0.000 0.508 441 N N 0.446 118.982 118.700 -0.274 0.000 2.416 441 N HA -0.133 4.607 4.740 -0.000 0.000 0.177 441 N C 0.842 176.554 175.510 0.336 0.000 1.036 441 N CA 0.050 53.053 53.050 -0.078 0.000 0.901 441 N CB -0.613 37.778 38.487 -0.161 0.000 0.976 441 N HN 0.187 nan 8.380 nan 0.000 0.444 442 F N 2.421 122.419 119.950 0.080 0.000 2.450 442 F HA 0.216 4.743 4.527 -0.000 0.000 0.339 442 F C -1.480 174.412 175.800 0.154 0.000 1.146 442 F CA -2.157 55.921 58.000 0.129 0.000 1.267 442 F CB 0.459 39.496 39.000 0.062 0.000 1.178 442 F HN -0.121 nan 8.300 nan 0.000 0.585 443 P HA 0.027 nan 4.420 nan 0.000 0.271 443 P C -1.150 176.179 177.300 0.048 0.000 1.218 443 P CA 0.095 63.045 63.100 -0.250 0.000 0.780 443 P CB 0.833 32.123 31.700 -0.683 0.000 0.901 444 F N 5.000 124.883 119.950 -0.112 0.000 2.539 444 F HA 0.594 5.121 4.527 -0.000 0.000 0.328 444 F C -1.057 174.717 175.800 -0.043 0.000 1.148 444 F CA -0.831 57.148 58.000 -0.036 0.000 0.940 444 F CB 0.891 39.895 39.000 0.006 0.000 1.194 444 F HN 0.267 nan 8.300 nan 0.000 0.438 445 L N 3.355 124.194 121.223 -0.639 0.000 2.671 445 L HA 1.054 5.394 4.340 -0.000 0.000 0.259 445 L C -1.221 175.378 176.870 -0.451 0.000 1.021 445 L CA -1.040 53.501 54.840 -0.497 0.000 0.871 445 L CB 1.927 43.838 42.059 -0.248 0.000 1.472 445 L HN 0.731 nan 8.230 nan 0.000 0.410 446 G N 0.091 108.717 108.800 -0.291 0.000 2.482 446 G HA2 0.793 4.753 3.960 -0.000 0.000 0.317 446 G HA3 0.793 4.753 3.960 -0.000 0.000 0.317 446 G C -0.922 173.930 174.900 -0.081 0.000 1.241 446 G CA -0.269 44.733 45.100 -0.162 0.000 0.967 446 G HN 1.022 nan 8.290 nan 0.000 0.482 447 A N 1.322 124.115 122.820 -0.044 0.000 2.242 447 A HA 0.847 5.167 4.320 -0.000 0.000 0.304 447 A C 0.938 178.523 177.584 0.000 0.000 1.100 447 A CA 0.047 52.069 52.037 -0.025 0.000 0.860 447 A CB 0.378 19.365 19.000 -0.021 0.000 1.168 447 A HN 0.999 nan 8.150 nan 0.000 0.503 448 K N -1.254 119.142 120.400 -0.007 0.000 2.020 448 K HA -0.192 4.128 4.320 -0.000 0.000 0.142 448 K C 0.380 176.979 176.600 -0.002 0.000 1.458 448 K CA 1.628 57.908 56.287 -0.011 0.000 0.544 448 K CB -0.825 31.668 32.500 -0.012 0.000 0.566 448 K HN 0.577 nan 8.250 nan 0.000 0.927 449 K N 1.204 121.598 120.400 -0.011 0.000 2.551 449 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 449 K C 1.396 178.071 176.600 0.124 0.000 1.027 449 K CA 0.729 57.021 56.287 0.008 0.000 1.059 449 K CB 0.187 32.628 32.500 -0.099 0.000 0.831 449 K HN 0.293 nan 8.250 nan 0.000 0.508 450 S N -0.034 115.749 115.700 0.138 0.000 2.524 450 S HA 0.165 4.635 4.470 -0.000 0.000 0.216 450 S C 0.814 175.457 174.600 0.073 0.000 0.987 450 S CA 0.321 58.617 58.200 0.160 0.000 0.909 450 S CB 0.565 63.841 63.200 0.127 0.000 0.781 450 S HN 0.537 nan 8.310 nan 0.000 0.521 451 G N -0.095 108.731 108.800 0.044 0.000 2.328 451 G HA2 0.565 4.525 3.960 -0.000 0.000 0.295 451 G HA3 0.565 4.525 3.960 -0.000 0.000 0.295 451 G C -2.175 172.732 174.900 0.012 0.000 1.413 451 G CA -0.099 45.016 45.100 0.025 0.000 0.817 451 G HN 0.374 nan 8.290 nan 0.000 0.546 452 A N -0.703 122.130 122.820 0.022 0.000 2.429 452 A HA 1.113 5.433 4.320 -0.000 0.000 0.289 452 A C 0.389 177.994 177.584 0.035 0.000 1.043 452 A CA 0.648 52.694 52.037 0.014 0.000 0.722 452 A CB 1.206 20.210 19.000 0.006 0.000 1.243 452 A HN 2.857 nan 8.150 nan 0.000 0.415 453 G N 0.389 109.207 108.800 0.030 0.000 2.699 453 G HA2 0.142 4.102 3.960 -0.000 0.000 0.686 453 G HA3 0.142 4.102 3.960 -0.000 0.000 0.686 453 G C -0.766 174.159 174.900 0.042 0.000 1.301 453 G CA -0.379 44.762 45.100 0.068 0.000 0.816 453 G HN 1.328 nan 8.290 nan 0.000 0.595 454 I N 1.345 121.956 120.570 0.068 0.000 2.362 454 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 454 I C 0.743 176.936 176.117 0.126 0.000 0.994 454 I CA -0.619 60.690 61.300 0.015 0.000 1.158 454 I CB 1.649 39.615 38.000 -0.055 0.000 1.315 454 I HN 0.658 nan 8.210 nan 0.000 0.451 455 Q N 3.164 123.042 119.800 0.130 0.000 2.547 455 Q HA 0.773 5.113 4.340 -0.000 0.000 0.181 455 Q C -0.076 176.098 176.000 0.291 0.000 1.005 455 Q CA -0.634 55.316 55.803 0.245 0.000 1.005 455 Q CB 1.680 30.605 28.738 0.313 0.000 1.574 455 Q HN 0.869 nan 8.270 nan 0.000 0.499 456 G N -1.184 107.794 108.800 0.298 0.000 2.712 456 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 456 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 456 G C 0.267 175.361 174.900 0.323 0.000 1.181 456 G CA -0.456 44.840 45.100 0.328 0.000 0.762 456 G HN 0.380 nan 8.290 nan 0.000 0.641 457 V N 2.712 122.742 119.914 0.195 0.000 2.215 457 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 457 V C 3.111 179.275 176.094 0.116 0.000 1.054 457 V CA 3.427 65.821 62.300 0.156 0.000 1.012 457 V CB -0.758 31.184 31.823 0.198 0.000 0.639 457 V HN 1.096 nan 8.190 nan 0.000 0.448 458 K N -0.504 119.912 120.400 0.027 0.000 2.147 458 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 458 K C 2.061 178.552 176.600 -0.181 0.000 1.049 458 K CA 2.253 58.458 56.287 -0.135 0.000 0.936 458 K CB -0.666 31.677 32.500 -0.261 0.000 0.722 458 K HN 0.531 nan 8.250 nan 0.000 0.446 459 Y N 2.052 122.405 120.300 0.088 0.000 2.242 459 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 459 Y C 2.661 178.606 175.900 0.075 0.000 1.137 459 Y CA 1.185 59.334 58.100 0.081 0.000 1.181 459 Y CB -0.211 38.303 38.460 0.091 0.000 0.989 459 Y HN 0.076 nan 8.280 nan 0.000 0.527 460 S N 0.218 116.041 115.700 0.205 0.000 2.383 460 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 460 S C 2.014 176.635 174.600 0.035 0.000 1.026 460 S CA 1.229 59.499 58.200 0.117 0.000 0.981 460 S CB -0.458 62.801 63.200 0.098 0.000 0.818 460 S HN 0.365 nan 8.310 nan 0.000 0.472 461 I N 1.500 122.090 120.570 0.033 0.000 2.226 461 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 461 I C 2.661 178.780 176.117 0.004 0.000 1.100 461 I CA 1.222 62.525 61.300 0.006 0.000 1.374 461 I CB -0.314 37.690 38.000 0.006 0.000 1.057 461 I HN 0.314 nan 8.210 nan 0.000 0.413 462 E N 0.823 121.035 120.200 0.021 0.000 2.077 462 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 462 E C 2.356 178.997 176.600 0.068 0.000 0.989 462 E CA 1.295 57.719 56.400 0.039 0.000 0.800 462 E CB -0.095 29.634 29.700 0.049 0.000 0.746 462 E HN 0.502 nan 8.360 nan 0.000 0.452 463 A N 0.979 123.855 122.820 0.093 0.000 1.908 463 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 463 A C 1.938 179.559 177.584 0.061 0.000 1.181 463 A CA 1.360 53.491 52.037 0.156 0.000 0.627 463 A CB -0.336 18.798 19.000 0.224 0.000 0.818 463 A HN 0.171 nan 8.150 nan 0.000 0.445 464 M N 0.805 120.291 119.600 -0.191 0.000 2.571 464 M HA 0.104 4.584 4.480 -0.000 0.000 0.235 464 M C -0.124 176.110 176.300 -0.109 0.000 1.216 464 M CA 0.302 55.370 55.300 -0.387 0.000 0.979 464 M CB -0.217 32.016 32.600 -0.612 0.000 1.616 464 M HN 0.507 nan 8.290 nan 0.000 0.469 465 T N -4.118 110.434 114.554 -0.004 0.000 2.906 465 T HA 0.636 4.986 4.350 -0.000 0.000 0.295 465 T C -0.326 174.412 174.700 0.063 0.000 1.075 465 T CA -0.738 61.383 62.100 0.035 0.000 1.005 465 T CB 2.812 71.705 68.868 0.041 0.000 1.136 465 T HN 0.025 nan 8.240 nan 0.000 0.498 466 T N -0.426 114.165 114.554 0.060 0.000 2.718 466 T HA 0.792 5.142 4.350 -0.000 0.000 0.267 466 T C -0.772 173.956 174.700 0.047 0.000 0.957 466 T CA -0.124 62.012 62.100 0.059 0.000 1.025 466 T CB 1.241 70.144 68.868 0.059 0.000 1.355 466 T HN 1.333 nan 8.240 nan 0.000 0.572 467 V N 0.452 120.390 119.914 0.040 0.000 2.960 467 V HA 0.951 5.071 4.120 -0.000 0.000 0.315 467 V C -1.198 174.914 176.094 0.031 0.000 1.087 467 V CA -1.072 61.249 62.300 0.035 0.000 0.982 467 V CB 1.635 33.475 31.823 0.028 0.000 1.039 467 V HN 0.886 nan 8.190 nan 0.000 0.437 468 K N 1.815 122.234 120.400 0.031 0.000 2.413 468 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 468 K C -0.783 175.836 176.600 0.031 0.000 0.946 468 K CA -0.104 56.201 56.287 0.029 0.000 0.823 468 K CB 1.756 34.274 32.500 0.029 0.000 1.109 468 K HN 1.062 nan 8.250 nan 0.000 0.427 469 S N 3.521 119.237 115.700 0.028 0.000 2.437 469 S HA 0.562 5.032 4.470 -0.000 0.000 0.305 469 S C -1.099 173.527 174.600 0.043 0.000 1.109 469 S CA -0.622 57.596 58.200 0.030 0.000 1.099 469 S CB 0.745 63.954 63.200 0.015 0.000 1.004 469 S HN 0.359 nan 8.310 nan 0.000 0.475 470 V N 6.251 126.206 119.914 0.068 0.000 2.334 470 V HA 0.463 4.583 4.120 -0.000 0.000 0.281 470 V C -0.367 175.819 176.094 0.154 0.000 1.016 470 V CA -0.620 61.744 62.300 0.106 0.000 0.832 470 V CB 1.399 33.291 31.823 0.114 0.000 0.999 470 V HN 0.746 nan 8.190 nan 0.000 0.439 471 V N 6.661 126.654 119.914 0.131 0.000 2.483 471 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 471 V C -0.380 175.829 176.094 0.191 0.000 1.035 471 V CA -0.476 61.875 62.300 0.085 0.000 0.896 471 V CB 1.345 33.178 31.823 0.015 0.000 0.986 471 V HN 0.838 nan 8.190 nan 0.000 0.447 472 F N 1.042 120.994 119.950 0.002 0.000 2.713 472 F HA 0.749 5.276 4.527 -0.000 0.000 0.311 472 F C -1.457 174.346 175.800 0.005 0.000 1.141 472 F CA -1.352 56.650 58.000 0.003 0.000 0.939 472 F CB 1.334 40.336 39.000 0.003 0.000 1.325 472 F HN 0.340 nan 8.300 nan 0.000 0.453 473 D N 2.028 122.500 120.400 0.120 0.000 2.193 473 D HA 0.511 5.151 4.640 -0.000 0.000 0.244 473 D C -0.247 176.155 176.300 0.170 0.000 1.064 473 D CA 0.018 54.033 54.000 0.026 0.000 0.845 473 D CB 1.956 42.782 40.800 0.044 0.000 1.148 473 D HN 0.589 nan 8.370 nan 0.000 0.464 474 I N 2.469 123.071 120.570 0.053 0.000 2.575 474 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 474 I C 1.003 177.171 176.117 0.085 0.000 1.085 474 I CA -0.112 61.266 61.300 0.129 0.000 1.403 474 I CB 0.461 38.496 38.000 0.058 0.000 1.409 474 I HN 0.043 nan 8.210 nan 0.000 0.557 475 K N 0.000 120.453 120.400 0.089 0.000 2.780 475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 475 K CA 0.000 56.321 56.287 0.056 0.000 0.838 475 K CB 0.000 32.531 32.500 0.052 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543