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 2esd_1_B 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 0.000 174.642 174.700 -0.097 0.000 1.109 2 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 3 K N 1.924 122.250 120.400 -0.124 0.000 2.262 3 K HA 0.258 4.578 4.320 -0.000 0.000 0.288 3 K C -0.210 176.223 176.600 -0.279 0.000 1.090 3 K CA -0.252 55.905 56.287 -0.216 0.000 0.918 3 K CB 0.317 32.694 32.500 -0.205 0.000 1.139 3 K HN 0.529 nan 8.250 nan 0.000 0.462 4 Q N 3.465 123.099 119.800 -0.276 0.000 2.314 4 Q HA 0.192 4.532 4.340 -0.000 0.000 0.259 4 Q C -1.056 174.782 176.000 -0.269 0.000 0.951 4 Q CA -0.653 55.033 55.803 -0.196 0.000 0.909 4 Q CB 1.058 29.742 28.738 -0.088 0.000 1.236 4 Q HN 0.416 nan 8.270 nan 0.000 0.444 5 Y N 1.149 121.451 120.300 0.004 0.000 2.335 5 Y HA 0.303 4.853 4.550 -0.000 0.000 0.323 5 Y C 0.403 176.355 175.900 0.086 0.000 1.224 5 Y CA -0.294 57.823 58.100 0.029 0.000 1.241 5 Y CB 1.049 39.537 38.460 0.046 0.000 1.235 5 Y HN 0.311 nan 8.280 nan 0.000 0.492 6 K N 1.444 122.046 120.400 0.336 0.000 2.221 6 K HA 0.354 4.674 4.320 -0.000 0.000 0.243 6 K C -0.837 176.073 176.600 0.516 0.000 0.968 6 K CA -1.184 55.326 56.287 0.372 0.000 0.846 6 K CB 1.157 33.907 32.500 0.417 0.000 1.141 6 K HN 0.553 nan 8.250 nan 0.000 0.434 7 N N 1.008 119.911 118.700 0.338 0.000 2.515 7 N HA 0.083 4.823 4.740 -0.000 0.000 0.279 7 N C -1.184 174.425 175.510 0.165 0.000 1.164 7 N CA -0.144 53.043 53.050 0.229 0.000 0.982 7 N CB 0.569 39.099 38.487 0.072 0.000 1.170 7 N HN 0.432 nan 8.380 nan 0.000 0.474 8 Y N 1.886 122.055 120.300 -0.218 0.000 2.454 8 Y HA 0.340 4.890 4.550 -0.000 0.000 0.345 8 Y C -0.792 174.909 175.900 -0.331 0.000 0.970 8 Y CA -0.514 57.220 58.100 -0.610 0.000 1.204 8 Y CB 0.246 38.240 38.460 -0.777 0.000 1.122 8 Y HN 0.085 nan 8.280 nan 0.000 0.514 9 V N 5.919 125.523 119.914 -0.516 0.000 2.540 9 V HA 0.234 4.354 4.120 -0.000 0.000 0.302 9 V C 0.199 176.044 176.094 -0.416 0.000 1.035 9 V CA -1.417 60.662 62.300 -0.368 0.000 0.873 9 V CB 1.664 33.426 31.823 -0.101 0.000 0.992 9 V HN 0.812 nan 8.190 nan 0.000 0.428 10 N N 3.207 121.674 118.700 -0.387 0.000 2.707 10 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 10 N C 1.171 176.458 175.510 -0.372 0.000 0.998 10 N CA 1.685 54.546 53.050 -0.315 0.000 0.751 10 N CB -0.849 37.550 38.487 -0.147 0.000 0.920 10 N HN 1.676 nan 8.380 nan 0.000 0.539 11 G N -1.005 107.367 108.800 -0.713 0.000 2.155 11 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 11 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 11 G C -0.202 174.417 174.900 -0.469 0.000 0.983 11 G CA 0.916 45.633 45.100 -0.639 0.000 0.676 11 G HN 0.661 nan 8.290 nan 0.000 0.528 12 E N -1.737 118.129 120.200 -0.558 0.000 2.369 12 E HA 0.524 4.874 4.350 -0.000 0.000 0.270 12 E C -1.021 175.437 176.600 -0.236 0.000 0.909 12 E CA -1.126 55.149 56.400 -0.209 0.000 0.775 12 E CB 1.207 30.875 29.700 -0.053 0.000 1.270 12 E HN 0.219 nan 8.360 nan 0.000 0.445 13 W N 1.947 123.327 121.300 0.133 0.000 2.316 13 W HA 0.351 5.011 4.660 -0.000 0.000 0.308 13 W C 0.113 176.678 176.519 0.077 0.000 1.106 13 W CA -0.410 57.029 57.345 0.157 0.000 1.262 13 W CB 0.830 30.398 29.460 0.181 0.000 1.233 13 W HN 0.045 nan 8.180 nan 0.000 0.447 14 K N 3.467 124.009 120.400 0.237 0.000 2.318 14 K HA 0.667 4.987 4.320 -0.000 0.000 0.249 14 K C -0.655 176.021 176.600 0.127 0.000 0.942 14 K CA -0.974 55.391 56.287 0.130 0.000 0.808 14 K CB 2.274 34.795 32.500 0.036 0.000 1.189 14 K HN 0.302 nan 8.250 nan 0.000 0.428 15 L N 0.319 121.591 121.223 0.081 0.000 2.335 15 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 15 L C -0.010 176.875 176.870 0.027 0.000 1.016 15 L CA -0.659 54.219 54.840 0.063 0.000 0.805 15 L CB 1.944 44.032 42.059 0.048 0.000 1.311 15 L HN 0.573 nan 8.230 nan 0.000 0.456 16 S N -1.300 114.412 115.700 0.019 0.000 2.677 16 S HA 0.155 4.625 4.470 -0.000 0.000 0.304 16 S C 0.609 175.207 174.600 -0.003 0.000 1.108 16 S CA -0.653 57.547 58.200 -0.001 0.000 0.944 16 S CB 1.853 65.051 63.200 -0.003 0.000 1.127 16 S HN 0.685 nan 8.310 nan 0.000 0.511 17 E N 0.810 121.002 120.200 -0.012 0.000 2.160 17 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 17 E C -0.089 176.508 176.600 -0.005 0.000 0.991 17 E CA 1.109 57.502 56.400 -0.011 0.000 0.810 17 E CB 0.108 29.797 29.700 -0.017 0.000 0.742 17 E HN 0.431 nan 8.360 nan 0.000 0.466 18 N N 0.076 118.774 118.700 -0.003 0.000 2.653 18 N HA 0.261 5.001 4.740 -0.000 0.000 0.294 18 N C -0.787 174.729 175.510 0.011 0.000 1.305 18 N CA -0.414 52.638 53.050 0.003 0.000 0.827 18 N CB 1.658 40.145 38.487 0.000 0.000 1.415 18 N HN 0.178 nan 8.380 nan 0.000 0.546 19 E N -0.743 119.467 120.200 0.017 0.000 2.437 19 E HA 0.584 4.934 4.350 -0.000 0.000 0.280 19 E C -1.415 175.204 176.600 0.032 0.000 1.044 19 E CA -0.739 55.676 56.400 0.026 0.000 0.826 19 E CB 1.324 31.040 29.700 0.026 0.000 1.358 19 E HN 0.370 nan 8.360 nan 0.000 0.459 20 I N 0.764 121.358 120.570 0.039 0.000 2.498 20 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 20 I C -0.582 175.561 176.117 0.044 0.000 1.032 20 I CA -1.031 60.299 61.300 0.051 0.000 1.073 20 I CB 2.026 40.057 38.000 0.051 0.000 1.251 20 I HN 0.315 nan 8.210 nan 0.000 0.426 21 K N 5.740 126.173 120.400 0.055 0.000 2.172 21 K HA 0.604 4.924 4.320 -0.000 0.000 0.276 21 K C -1.061 175.495 176.600 -0.073 0.000 1.013 21 K CA -0.653 55.601 56.287 -0.055 0.000 0.913 21 K CB 1.657 34.112 32.500 -0.075 0.000 1.055 21 K HN 0.312 nan 8.250 nan 0.000 0.461 22 I N 3.104 123.549 120.570 -0.208 0.000 2.441 22 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 22 I C -0.859 175.086 176.117 -0.286 0.000 0.994 22 I CA -0.541 60.707 61.300 -0.087 0.000 1.144 22 I CB 0.812 38.812 38.000 -0.001 0.000 1.314 22 I HN 0.389 nan 8.210 nan 0.000 0.445 23 Y N 2.652 122.977 120.300 0.040 0.000 2.468 23 Y HA 0.437 4.987 4.550 -0.000 0.000 0.342 23 Y C 0.214 176.136 175.900 0.037 0.000 1.021 23 Y CA -1.190 56.932 58.100 0.037 0.000 1.079 23 Y CB 1.041 39.517 38.460 0.027 0.000 1.226 23 Y HN 0.461 nan 8.280 nan 0.000 0.460 24 E N 4.525 124.830 120.200 0.174 0.000 2.341 24 E HA -0.000 4.350 4.350 -0.000 0.000 0.256 24 E C -1.796 174.872 176.600 0.114 0.000 1.125 24 E CA -1.123 55.349 56.400 0.121 0.000 0.939 24 E CB 0.349 30.108 29.700 0.098 0.000 0.991 24 E HN 0.453 nan 8.360 nan 0.000 0.458 25 P HA -0.283 nan 4.420 nan 0.000 0.218 25 P C 0.698 178.031 177.300 0.056 0.000 1.147 25 P CA 1.516 64.654 63.100 0.064 0.000 0.827 25 P CB 0.311 32.043 31.700 0.053 0.000 0.778 26 A N -0.953 121.906 122.820 0.066 0.000 1.901 26 A HA -0.007 4.313 4.320 -0.000 0.000 0.210 26 A C 2.153 179.767 177.584 0.050 0.000 1.208 26 A CA 1.426 53.496 52.037 0.055 0.000 0.644 26 A CB -0.950 18.087 19.000 0.061 0.000 0.863 26 A HN 0.274 nan 8.150 nan 0.000 0.454 27 S N -1.748 113.987 115.700 0.060 0.000 2.556 27 S HA 0.378 4.847 4.470 -0.000 0.000 0.216 27 S C 1.469 176.109 174.600 0.067 0.000 0.970 27 S CA 1.125 59.358 58.200 0.055 0.000 0.912 27 S CB -0.089 63.144 63.200 0.055 0.000 0.790 27 S HN 1.878 nan 8.310 nan 0.000 0.504 28 G N 1.281 110.132 108.800 0.085 0.000 2.186 28 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.266 28 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.266 28 G C 0.434 175.448 174.900 0.191 0.000 0.982 28 G CA 0.305 45.468 45.100 0.105 0.000 0.670 28 G HN 1.306 nan 8.290 nan 0.000 0.533 29 A N -0.329 122.588 122.820 0.163 0.000 2.386 29 A HA 0.567 4.887 4.320 -0.000 0.000 0.246 29 A C 0.588 178.285 177.584 0.189 0.000 1.089 29 A CA 0.601 52.734 52.037 0.161 0.000 0.790 29 A CB 0.289 19.343 19.000 0.090 0.000 1.042 29 A HN 0.700 nan 8.150 nan 0.000 0.497 30 E N 1.190 121.445 120.200 0.093 0.000 2.052 30 E HA 0.258 4.608 4.350 -0.000 0.000 0.283 30 E C 0.438 176.969 176.600 -0.116 0.000 1.071 30 E CA -0.283 56.020 56.400 -0.160 0.000 0.851 30 E CB 0.340 29.947 29.700 -0.155 0.000 1.066 30 E HN 0.677 nan 8.360 nan 0.000 0.396 31 L N 3.769 124.915 121.223 -0.129 0.000 2.095 31 L HA 0.180 4.519 4.340 -0.000 0.000 0.204 31 L C 1.018 177.892 176.870 0.008 0.000 1.080 31 L CA 1.380 56.208 54.840 -0.019 0.000 0.759 31 L CB 0.011 42.080 42.059 0.017 0.000 0.914 31 L HN 0.779 nan 8.230 nan 0.000 0.439 32 G N -1.622 107.143 108.800 -0.058 0.000 2.344 32 G HA2 0.200 4.160 3.960 -0.000 0.000 0.282 32 G HA3 0.200 4.160 3.960 -0.000 0.000 0.282 32 G C -1.560 173.328 174.900 -0.020 0.000 1.281 32 G CA 0.053 45.150 45.100 -0.005 0.000 0.877 32 G HN 0.176 nan 8.290 nan 0.000 0.494 33 S N -1.562 114.169 115.700 0.051 0.000 2.570 33 S HA 0.873 5.343 4.470 -0.000 0.000 0.286 33 S C -0.463 174.226 174.600 0.148 0.000 1.099 33 S CA -0.106 58.125 58.200 0.052 0.000 0.913 33 S CB 1.607 64.809 63.200 0.003 0.000 1.085 33 S HN 2.216 nan 8.310 nan 0.000 0.480 34 V N -2.151 117.829 119.914 0.110 0.000 2.823 34 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 34 V C -3.238 172.903 176.094 0.078 0.000 1.072 34 V CA -2.935 59.439 62.300 0.124 0.000 0.937 34 V CB 1.061 32.936 31.823 0.087 0.000 1.013 34 V HN 0.706 nan 8.190 nan 0.000 0.430 35 P HA 0.322 nan 4.420 nan 0.000 0.269 35 P C -0.486 176.830 177.300 0.027 0.000 1.217 35 P CA 0.289 63.419 63.100 0.049 0.000 0.783 35 P CB 0.571 32.304 31.700 0.055 0.000 0.898 36 A N 2.990 125.818 122.820 0.014 0.000 2.978 36 A HA 0.379 4.699 4.320 -0.000 0.000 0.341 36 A C 0.192 177.769 177.584 -0.013 0.000 1.105 36 A CA -0.547 51.492 52.037 0.003 0.000 0.819 36 A CB -0.645 18.360 19.000 0.007 0.000 1.080 36 A HN 0.428 nan 8.150 nan 0.000 0.476 37 M N 1.621 121.208 119.600 -0.021 0.000 2.247 37 M HA 0.057 4.537 4.480 -0.000 0.000 0.318 37 M C 1.111 177.378 176.300 -0.055 0.000 1.054 37 M CA 0.546 55.824 55.300 -0.038 0.000 1.117 37 M CB 0.374 32.944 32.600 -0.049 0.000 1.515 37 M HN 0.766 nan 8.290 nan 0.000 0.442 38 S N 0.015 115.673 115.700 -0.069 0.000 2.713 38 S HA 0.312 4.782 4.470 -0.000 0.000 0.283 38 S C 1.163 175.675 174.600 -0.146 0.000 1.161 38 S CA -0.272 57.867 58.200 -0.101 0.000 0.999 38 S CB 1.270 64.420 63.200 -0.083 0.000 1.039 38 S HN 0.821 nan 8.310 nan 0.000 0.548 39 T N -1.141 113.255 114.554 -0.263 0.000 2.788 39 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 39 T C 1.188 175.811 174.700 -0.128 0.000 1.044 39 T CA 1.511 63.339 62.100 -0.454 0.000 1.139 39 T CB -0.793 67.483 68.868 -0.988 0.000 0.867 39 T HN 0.641 nan 8.240 nan 0.000 0.454 40 E N 1.433 121.585 120.200 -0.080 0.000 2.153 40 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 40 E C 2.260 178.879 176.600 0.031 0.000 0.988 40 E CA 1.189 57.594 56.400 0.009 0.000 0.811 40 E CB -0.254 29.439 29.700 -0.011 0.000 0.746 40 E HN 0.716 nan 8.360 nan 0.000 0.466 41 E N -0.232 119.959 120.200 -0.014 0.000 2.216 41 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 41 E C 1.856 178.441 176.600 -0.026 0.000 0.988 41 E CA 0.528 56.923 56.400 -0.008 0.000 0.834 41 E CB 0.222 29.898 29.700 -0.041 0.000 0.772 41 E HN 0.069 nan 8.360 nan 0.000 0.479 42 V N 1.884 121.759 119.914 -0.065 0.000 2.379 42 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 42 V C 1.647 177.573 176.094 -0.280 0.000 1.044 42 V CA 1.715 63.884 62.300 -0.219 0.000 1.036 42 V CB -0.333 31.453 31.823 -0.062 0.000 0.664 42 V HN 0.228 nan 8.190 nan 0.000 0.453 43 D N -0.907 119.519 120.400 0.043 0.000 2.190 43 D HA -0.241 4.399 4.640 -0.000 0.000 0.200 43 D C 1.897 178.233 176.300 0.059 0.000 0.992 43 D CA 1.724 55.818 54.000 0.156 0.000 0.854 43 D CB -0.160 40.811 40.800 0.285 0.000 0.936 43 D HN 0.611 nan 8.370 nan 0.000 0.462 44 Y N 1.407 121.666 120.300 -0.067 0.000 2.220 44 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 44 Y C 2.359 178.185 175.900 -0.123 0.000 1.129 44 Y CA 0.872 58.927 58.100 -0.074 0.000 1.161 44 Y CB -0.085 38.329 38.460 -0.077 0.000 0.997 44 Y HN -0.249 nan 8.280 nan 0.000 0.522 45 V N -0.266 119.530 119.914 -0.196 0.000 2.287 45 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 45 V C 1.983 177.929 176.094 -0.246 0.000 1.053 45 V CA 2.163 64.286 62.300 -0.295 0.000 1.027 45 V CB -0.923 30.686 31.823 -0.355 0.000 0.646 45 V HN 0.432 nan 8.190 nan 0.000 0.447 46 Y N 0.484 120.639 120.300 -0.243 0.000 2.184 46 Y HA -0.008 4.541 4.550 -0.000 0.000 0.290 46 Y C 2.554 178.315 175.900 -0.231 0.000 1.129 46 Y CA 0.587 58.529 58.100 -0.264 0.000 1.144 46 Y CB -1.489 36.734 38.460 -0.395 0.000 0.995 46 Y HN 0.191 nan 8.280 nan 0.000 0.513 47 A N -0.541 122.245 122.820 -0.058 0.000 1.978 47 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 47 A C 2.442 179.903 177.584 -0.206 0.000 1.170 47 A CA 2.089 54.064 52.037 -0.103 0.000 0.636 47 A CB -0.884 18.061 19.000 -0.092 0.000 0.810 47 A HN 0.414 nan 8.150 nan 0.000 0.448 48 S N -0.204 115.283 115.700 -0.356 0.000 2.357 48 S HA 0.073 4.543 4.470 -0.000 0.000 0.221 48 S C 2.370 176.835 174.600 -0.224 0.000 1.031 48 S CA 0.976 58.952 58.200 -0.375 0.000 0.982 48 S CB -0.517 62.358 63.200 -0.542 0.000 0.853 48 S HN 0.798 nan 8.310 nan 0.000 0.458 49 A N 2.558 125.267 122.820 -0.185 0.000 1.865 49 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 49 A C 2.033 179.559 177.584 -0.097 0.000 1.191 49 A CA 1.401 53.355 52.037 -0.138 0.000 0.623 49 A CB -0.455 18.489 19.000 -0.093 0.000 0.826 49 A HN 0.255 nan 8.150 nan 0.000 0.444 50 K N -0.022 120.332 120.400 -0.077 0.000 2.152 50 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 50 K C 1.907 178.481 176.600 -0.044 0.000 1.048 50 K CA 1.669 57.925 56.287 -0.052 0.000 0.933 50 K CB -0.349 32.125 32.500 -0.043 0.000 0.721 50 K HN 0.652 nan 8.250 nan 0.000 0.447 51 K N 0.574 120.935 120.400 -0.065 0.000 2.155 51 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 51 K C 1.876 178.455 176.600 -0.035 0.000 1.052 51 K CA 1.008 57.264 56.287 -0.052 0.000 0.948 51 K CB 0.061 32.515 32.500 -0.076 0.000 0.728 51 K HN 0.079 nan 8.250 nan 0.000 0.448 52 A N 0.667 123.457 122.820 -0.051 0.000 2.081 52 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 52 A C 1.970 179.579 177.584 0.042 0.000 1.158 52 A CA 0.354 52.378 52.037 -0.022 0.000 0.724 52 A CB -0.286 18.666 19.000 -0.080 0.000 0.826 52 A HN 0.330 nan 8.150 nan 0.000 0.463 53 Q N 0.525 120.342 119.800 0.028 0.000 2.047 53 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 53 Q C -0.652 175.421 176.000 0.122 0.000 1.005 53 Q CA 2.778 58.634 55.803 0.089 0.000 0.866 53 Q CB -1.410 27.352 28.738 0.040 0.000 0.938 53 Q HN 0.424 nan 8.270 nan 0.000 0.414 54 P HA -0.149 nan 4.420 nan 0.000 0.214 54 P C 0.921 178.254 177.300 0.055 0.000 1.163 54 P CA 2.419 65.546 63.100 0.045 0.000 0.889 54 P CB -0.423 31.292 31.700 0.025 0.000 0.790 55 A N -1.434 121.433 122.820 0.078 0.000 2.015 55 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 55 A C 2.214 179.883 177.584 0.142 0.000 1.163 55 A CA 1.011 53.099 52.037 0.086 0.000 0.646 55 A CB -1.848 17.206 19.000 0.089 0.000 0.806 55 A HN 0.336 nan 8.150 nan 0.000 0.448 56 W N 0.733 122.011 121.300 -0.035 0.000 2.381 56 W HA -0.156 4.504 4.660 -0.000 0.000 0.301 56 W C 2.323 178.810 176.519 -0.054 0.000 1.205 56 W CA 1.482 58.803 57.345 -0.040 0.000 1.285 56 W CB -0.171 29.260 29.460 -0.048 0.000 1.133 56 W HN 0.389 nan 8.180 nan 0.000 0.521 57 R N 0.917 121.389 120.500 -0.048 0.000 2.092 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 57 R C 2.273 178.438 176.300 -0.224 0.000 1.119 57 R CA 1.629 57.611 56.100 -0.197 0.000 0.970 57 R CB -0.700 29.557 30.300 -0.072 0.000 0.864 57 R HN 0.093 nan 8.270 nan 0.000 0.440 58 A N 1.420 124.166 122.820 -0.124 0.000 2.070 58 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 58 A C 1.157 178.652 177.584 -0.148 0.000 1.159 58 A CA 0.640 52.613 52.037 -0.106 0.000 0.656 58 A CB -0.373 18.602 19.000 -0.043 0.000 0.800 58 A HN 0.267 nan 8.150 nan 0.000 0.453 59 L N 0.607 121.704 121.223 -0.211 0.000 2.476 59 L HA 0.155 4.495 4.340 -0.000 0.000 0.264 59 L C 1.189 177.883 176.870 -0.293 0.000 1.224 59 L CA -0.174 54.530 54.840 -0.226 0.000 0.821 59 L CB 0.515 42.395 42.059 -0.298 0.000 1.101 59 L HN 0.428 nan 8.230 nan 0.000 0.488 60 S N -0.597 114.974 115.700 -0.214 0.000 2.632 60 S HA 0.166 4.636 4.470 -0.000 0.000 0.267 60 S C 0.804 175.262 174.600 -0.237 0.000 1.276 60 S CA -0.509 57.578 58.200 -0.189 0.000 0.998 60 S CB 0.505 63.664 63.200 -0.069 0.000 0.953 60 S HN 0.426 nan 8.310 nan 0.000 0.547 61 Y N 0.241 120.470 120.300 -0.119 0.000 2.181 61 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 61 Y C 2.351 178.193 175.900 -0.096 0.000 1.146 61 Y CA 1.319 59.349 58.100 -0.116 0.000 1.164 61 Y CB -0.285 38.124 38.460 -0.085 0.000 0.982 61 Y HN 0.599 nan 8.280 nan 0.000 0.515 62 I N 0.665 121.284 120.570 0.082 0.000 2.286 62 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 62 I C 1.715 177.828 176.117 -0.006 0.000 1.115 62 I CA 1.801 63.123 61.300 0.037 0.000 1.392 62 I CB -0.553 37.462 38.000 0.025 0.000 1.065 62 I HN 0.386 nan 8.210 nan 0.000 0.418 63 E N 0.196 120.366 120.200 -0.049 0.000 2.051 63 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 63 E C 2.273 178.852 176.600 -0.035 0.000 0.991 63 E CA 1.061 57.412 56.400 -0.080 0.000 0.799 63 E CB -0.113 29.535 29.700 -0.086 0.000 0.748 63 E HN 0.463 nan 8.360 nan 0.000 0.449 64 R N 0.347 120.792 120.500 -0.092 0.000 2.120 64 R HA -0.089 4.250 4.340 -0.000 0.000 0.234 64 R C 2.329 178.702 176.300 0.121 0.000 1.123 64 R CA 0.979 57.054 56.100 -0.041 0.000 0.975 64 R CB -0.257 29.806 30.300 -0.395 0.000 0.866 64 R HN 0.111 nan 8.270 nan 0.000 0.446 65 A N 1.330 124.167 122.820 0.028 0.000 1.902 65 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 65 A C 2.390 179.951 177.584 -0.039 0.000 1.181 65 A CA 1.572 53.583 52.037 -0.043 0.000 0.623 65 A CB -0.551 18.432 19.000 -0.028 0.000 0.818 65 A HN 0.377 nan 8.150 nan 0.000 0.443 66 A N -1.204 121.644 122.820 0.046 0.000 1.883 66 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 66 A C 2.100 179.718 177.584 0.057 0.000 1.186 66 A CA 1.616 53.686 52.037 0.055 0.000 0.624 66 A CB -0.929 18.024 19.000 -0.079 0.000 0.822 66 A HN 0.629 nan 8.150 nan 0.000 0.444 67 Y N -0.028 120.334 120.300 0.102 0.000 2.128 67 Y HA -0.211 4.338 4.550 -0.000 0.000 0.284 67 Y C 2.332 178.264 175.900 0.052 0.000 1.154 67 Y CA 1.466 59.641 58.100 0.125 0.000 1.149 67 Y CB -0.295 38.332 38.460 0.278 0.000 0.976 67 Y HN 0.193 nan 8.280 nan 0.000 0.505 68 L N -1.131 120.214 121.223 0.203 0.000 2.046 68 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 68 L C 2.416 179.260 176.870 -0.044 0.000 1.077 68 L CA 1.197 56.057 54.840 0.032 0.000 0.747 68 L CB -0.732 41.319 42.059 -0.012 0.000 0.896 68 L HN 0.390 nan 8.230 nan 0.000 0.432 69 H N 0.013 119.100 119.070 0.028 0.000 2.352 69 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 69 H C 2.236 177.542 175.328 -0.036 0.000 1.097 69 H CA 1.642 57.685 56.048 -0.009 0.000 1.311 69 H CB -0.048 29.708 29.762 -0.009 0.000 1.377 69 H HN 0.148 nan 8.280 nan 0.000 0.504 70 K N 0.762 121.222 120.400 0.100 0.000 2.009 70 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 70 K C 2.249 178.817 176.600 -0.054 0.000 1.049 70 K CA 1.243 57.547 56.287 0.028 0.000 0.929 70 K CB -0.543 31.984 32.500 0.045 0.000 0.714 70 K HN -0.002 nan 8.250 nan 0.000 0.440 71 V N 1.019 120.850 119.914 -0.138 0.000 2.324 71 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 71 V C 2.352 178.286 176.094 -0.267 0.000 1.060 71 V CA 2.133 64.222 62.300 -0.353 0.000 1.042 71 V CB -1.026 30.349 31.823 -0.747 0.000 0.650 71 V HN 0.520 nan 8.190 nan 0.000 0.450 72 A N -0.351 122.378 122.820 -0.151 0.000 1.930 72 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 72 A C 2.012 179.563 177.584 -0.055 0.000 1.175 72 A CA 1.818 53.806 52.037 -0.082 0.000 0.627 72 A CB -0.536 18.467 19.000 0.005 0.000 0.815 72 A HN 0.539 nan 8.150 nan 0.000 0.443 73 D N 0.278 120.656 120.400 -0.036 0.000 2.097 73 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 73 D C 1.949 178.222 176.300 -0.045 0.000 0.989 73 D CA 1.055 55.037 54.000 -0.030 0.000 0.827 73 D CB -0.296 40.493 40.800 -0.019 0.000 0.966 73 D HN 0.324 nan 8.370 nan 0.000 0.456 74 I N 1.142 121.672 120.570 -0.067 0.000 2.118 74 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 74 I C 2.663 178.741 176.117 -0.064 0.000 1.070 74 I CA 0.890 62.149 61.300 -0.067 0.000 1.327 74 I CB -1.284 36.657 38.000 -0.099 0.000 1.034 74 I HN 0.077 nan 8.210 nan 0.000 0.405 75 L N -0.518 120.652 121.223 -0.088 0.000 2.013 75 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 75 L C 2.743 179.585 176.870 -0.047 0.000 1.073 75 L CA 1.323 56.121 54.840 -0.070 0.000 0.753 75 L CB -0.569 41.439 42.059 -0.084 0.000 0.890 75 L HN 0.246 nan 8.230 nan 0.000 0.432 76 M N -0.726 118.849 119.600 -0.041 0.000 2.117 76 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 76 M C 2.348 178.634 176.300 -0.023 0.000 1.065 76 M CA 1.552 56.835 55.300 -0.030 0.000 1.114 76 M CB -1.230 31.355 32.600 -0.024 0.000 1.361 76 M HN 0.244 nan 8.290 nan 0.000 0.408 77 R N 0.510 120.997 120.500 -0.022 0.000 2.081 77 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 77 R C 0.129 176.423 176.300 -0.010 0.000 1.131 77 R CA 1.604 57.696 56.100 -0.014 0.000 0.960 77 R CB -0.015 30.276 30.300 -0.015 0.000 0.856 77 R HN 0.299 nan 8.270 nan 0.000 0.436 78 D N 0.574 120.965 120.400 -0.015 0.000 2.587 78 D HA -0.003 4.637 4.640 -0.000 0.000 0.233 78 D C 0.905 177.198 176.300 -0.012 0.000 1.213 78 D CA 0.084 54.080 54.000 -0.008 0.000 0.827 78 D CB 0.644 41.440 40.800 -0.007 0.000 1.006 78 D HN 0.476 nan 8.370 nan 0.000 0.490 79 K N 0.753 121.141 120.400 -0.020 0.000 2.057 79 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 79 K C 1.284 177.857 176.600 -0.045 0.000 1.049 79 K CA 1.103 57.367 56.287 -0.038 0.000 0.931 79 K CB 0.006 32.480 32.500 -0.043 0.000 0.714 79 K HN -0.106 nan 8.250 nan 0.000 0.440 80 E N 1.354 121.552 120.200 -0.003 0.000 2.072 80 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 80 E C 1.947 178.590 176.600 0.071 0.000 0.985 80 E CA 1.098 57.528 56.400 0.051 0.000 0.801 80 E CB -0.019 29.753 29.700 0.120 0.000 0.750 80 E HN 0.354 nan 8.360 nan 0.000 0.452 81 K N 0.582 121.011 120.400 0.048 0.000 2.063 81 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 81 K C 1.843 178.466 176.600 0.038 0.000 1.048 81 K CA 1.295 57.612 56.287 0.050 0.000 0.928 81 K CB -0.053 32.466 32.500 0.032 0.000 0.713 81 K HN 0.130 nan 8.250 nan 0.000 0.442 82 I N -0.325 120.250 120.570 0.007 0.000 2.480 82 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 82 I C 2.405 178.500 176.117 -0.038 0.000 1.124 82 I CA 0.822 62.118 61.300 -0.007 0.000 1.444 82 I CB -0.340 37.651 38.000 -0.014 0.000 1.098 82 I HN 0.276 nan 8.210 nan 0.000 0.428 83 G N 0.929 109.668 108.800 -0.101 0.000 2.432 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 83 G C 1.860 176.663 174.900 -0.162 0.000 1.135 83 G CA 0.893 45.856 45.100 -0.228 0.000 0.767 83 G HN 0.459 nan 8.290 nan 0.000 0.550 84 A N 1.269 124.105 122.820 0.027 0.000 1.851 84 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 84 A C 2.350 180.007 177.584 0.122 0.000 1.195 84 A CA 1.560 53.734 52.037 0.229 0.000 0.622 84 A CB -0.371 18.775 19.000 0.244 0.000 0.831 84 A HN 0.254 nan 8.150 nan 0.000 0.444 85 I N -0.464 120.150 120.570 0.073 0.000 2.179 85 I HA -0.205 3.964 4.170 -0.000 0.000 0.242 85 I C 2.501 178.640 176.117 0.038 0.000 1.088 85 I CA 1.420 62.754 61.300 0.056 0.000 1.357 85 I CB -1.427 36.596 38.000 0.038 0.000 1.051 85 I HN 0.398 nan 8.210 nan 0.000 0.409 86 L N 0.770 121.999 121.223 0.010 0.000 2.012 86 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 86 L C 2.807 179.682 176.870 0.008 0.000 1.073 86 L CA 2.216 57.055 54.840 -0.001 0.000 0.748 86 L CB -0.994 41.041 42.059 -0.039 0.000 0.891 86 L HN 0.189 nan 8.230 nan 0.000 0.431 87 S N -0.809 114.890 115.700 -0.001 0.000 2.374 87 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 87 S C 2.073 176.718 174.600 0.076 0.000 1.037 87 S CA 1.946 60.164 58.200 0.030 0.000 1.024 87 S CB -0.266 62.988 63.200 0.091 0.000 0.861 87 S HN 0.598 nan 8.310 nan 0.000 0.456 88 K N 0.336 120.786 120.400 0.085 0.000 2.062 88 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 88 K C 2.345 178.996 176.600 0.085 0.000 1.051 88 K CA 1.388 57.727 56.287 0.086 0.000 0.941 88 K CB -0.230 32.319 32.500 0.082 0.000 0.719 88 K HN 0.516 nan 8.250 nan 0.000 0.440 89 E N 0.797 121.042 120.200 0.076 0.000 2.110 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 89 E C 1.259 177.926 176.600 0.111 0.000 0.988 89 E CA 1.436 57.884 56.400 0.081 0.000 0.804 89 E CB 0.354 30.091 29.700 0.062 0.000 0.745 89 E HN 0.209 nan 8.360 nan 0.000 0.458 90 V N -3.418 116.578 119.914 0.137 0.000 3.159 90 V HA 0.590 4.710 4.120 -0.000 0.000 0.333 90 V C 0.275 176.521 176.094 0.252 0.000 1.424 90 V CA 0.015 62.447 62.300 0.219 0.000 1.125 90 V CB -0.027 31.996 31.823 0.334 0.000 1.075 90 V HN 0.184 nan 8.190 nan 0.000 0.482 91 A N 1.206 124.130 122.820 0.173 0.000 2.362 91 A HA -0.200 4.120 4.320 -0.000 0.000 0.290 91 A C 0.371 178.108 177.584 0.255 0.000 1.441 91 A CA 1.678 53.819 52.037 0.173 0.000 0.743 91 A CB -1.931 17.153 19.000 0.140 0.000 1.125 91 A HN 1.236 nan 8.150 nan 0.000 0.378 92 K N 0.175 120.674 120.400 0.166 0.000 2.375 92 K HA 0.680 5.000 4.320 -0.000 0.000 0.249 92 K C 0.419 177.029 176.600 0.016 0.000 0.942 92 K CA -0.363 55.974 56.287 0.084 0.000 0.806 92 K CB 1.583 33.879 32.500 -0.339 0.000 1.227 92 K HN 1.208 nan 8.250 nan 0.000 0.430 93 G N 1.854 110.665 108.800 0.018 0.000 2.163 93 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.239 93 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.239 93 G C 0.263 175.180 174.900 0.028 0.000 1.148 93 G CA 0.104 45.227 45.100 0.039 0.000 0.880 93 G HN 0.798 nan 8.290 nan 0.000 0.466 94 Y N 2.062 122.349 120.300 -0.021 0.000 2.207 94 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 94 Y C 2.636 178.517 175.900 -0.032 0.000 1.156 94 Y CA 2.308 60.395 58.100 -0.023 0.000 1.182 94 Y CB 0.035 38.490 38.460 -0.009 0.000 0.979 94 Y HN 0.597 nan 8.280 nan 0.000 0.521 95 K N -0.231 120.216 120.400 0.078 0.000 2.026 95 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 95 K C 2.361 178.888 176.600 -0.121 0.000 1.048 95 K CA 1.741 58.022 56.287 -0.010 0.000 0.929 95 K CB -0.373 32.167 32.500 0.067 0.000 0.713 95 K HN 0.471 nan 8.250 nan 0.000 0.439 96 S N 0.554 116.187 115.700 -0.112 0.000 2.453 96 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 96 S C 2.120 176.595 174.600 -0.208 0.000 1.005 96 S CA 0.705 58.818 58.200 -0.146 0.000 0.949 96 S CB 0.038 63.145 63.200 -0.156 0.000 0.774 96 S HN 0.267 nan 8.310 nan 0.000 0.510 97 A N 1.231 123.902 122.820 -0.248 0.000 2.014 97 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 97 A C 2.259 179.679 177.584 -0.272 0.000 1.163 97 A CA 1.274 53.151 52.037 -0.267 0.000 0.652 97 A CB -0.717 18.122 19.000 -0.267 0.000 0.808 97 A HN 0.456 nan 8.150 nan 0.000 0.449 98 V N -0.454 119.260 119.914 -0.333 0.000 2.407 98 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 98 V C 2.682 178.683 176.094 -0.155 0.000 1.041 98 V CA 2.036 64.172 62.300 -0.274 0.000 1.040 98 V CB -0.601 31.039 31.823 -0.304 0.000 0.671 98 V HN 0.525 nan 8.190 nan 0.000 0.455 99 S N -0.323 115.296 115.700 -0.134 0.000 2.382 99 S HA -0.262 4.208 4.470 -0.000 0.000 0.228 99 S C 1.976 176.535 174.600 -0.069 0.000 1.027 99 S CA 1.741 59.890 58.200 -0.086 0.000 0.991 99 S CB -0.292 62.864 63.200 -0.073 0.000 0.823 99 S HN 0.721 nan 8.310 nan 0.000 0.469 100 E N 0.770 120.921 120.200 -0.081 0.000 2.110 100 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 100 E C 1.820 178.403 176.600 -0.028 0.000 0.988 100 E CA 1.118 57.500 56.400 -0.030 0.000 0.804 100 E CB 0.007 29.670 29.700 -0.062 0.000 0.745 100 E HN 0.325 nan 8.360 nan 0.000 0.458 101 V N 0.323 120.202 119.914 -0.058 0.000 2.379 101 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 101 V C 2.401 178.470 176.094 -0.043 0.000 1.044 101 V CA 1.245 63.517 62.300 -0.047 0.000 1.036 101 V CB -0.173 31.613 31.823 -0.062 0.000 0.664 101 V HN 0.186 nan 8.190 nan 0.000 0.453 102 V N 0.545 120.429 119.914 -0.049 0.000 2.287 102 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 102 V C 2.600 178.672 176.094 -0.037 0.000 1.053 102 V CA 2.426 64.702 62.300 -0.041 0.000 1.027 102 V CB -0.866 30.931 31.823 -0.043 0.000 0.646 102 V HN 0.518 nan 8.190 nan 0.000 0.447 103 R N 0.564 121.039 120.500 -0.041 0.000 2.127 103 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 103 R C 2.165 178.440 176.300 -0.043 0.000 1.134 103 R CA 2.313 58.383 56.100 -0.049 0.000 0.975 103 R CB -0.974 29.297 30.300 -0.048 0.000 0.865 103 R HN 0.550 nan 8.270 nan 0.000 0.447 104 T N -0.059 114.478 114.554 -0.028 0.000 2.812 104 T HA -0.001 4.349 4.350 -0.000 0.000 0.264 104 T C 1.802 176.490 174.700 -0.019 0.000 1.042 104 T CA 1.274 63.362 62.100 -0.020 0.000 1.140 104 T CB -0.413 68.450 68.868 -0.008 0.000 0.870 104 T HN 0.427 nan 8.240 nan 0.000 0.445 105 A N 1.626 124.431 122.820 -0.025 0.000 1.933 105 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 105 A C 2.197 179.786 177.584 0.008 0.000 1.175 105 A CA 1.570 53.594 52.037 -0.021 0.000 0.628 105 A CB -0.531 18.453 19.000 -0.026 0.000 0.814 105 A HN 0.553 nan 8.150 nan 0.000 0.444 106 E N -0.321 119.880 120.200 0.002 0.000 2.051 106 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 106 E C 1.884 178.511 176.600 0.046 0.000 0.991 106 E CA 1.324 57.735 56.400 0.018 0.000 0.799 106 E CB -0.283 29.402 29.700 -0.025 0.000 0.748 106 E HN 0.694 nan 8.360 nan 0.000 0.449 107 I N 0.927 121.503 120.570 0.009 0.000 2.286 107 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 107 I C 2.305 178.473 176.117 0.085 0.000 1.115 107 I CA 0.931 62.248 61.300 0.029 0.000 1.392 107 I CB -0.193 37.797 38.000 -0.017 0.000 1.065 107 I HN 0.133 nan 8.210 nan 0.000 0.418 108 I N 0.684 121.285 120.570 0.053 0.000 2.202 108 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 108 I C 2.091 178.233 176.117 0.042 0.000 1.091 108 I CA 1.785 63.111 61.300 0.043 0.000 1.368 108 I CB -0.601 37.397 38.000 -0.003 0.000 1.058 108 I HN 0.292 nan 8.210 nan 0.000 0.410 109 N N -0.114 118.639 118.700 0.089 0.000 2.084 109 N HA -0.257 4.483 4.740 -0.000 0.000 0.190 109 N C 2.004 177.609 175.510 0.159 0.000 1.030 109 N CA 1.249 54.397 53.050 0.164 0.000 0.849 109 N CB -0.196 38.427 38.487 0.227 0.000 1.012 109 N HN 0.250 nan 8.380 nan 0.000 0.423 110 Y N 1.465 121.790 120.300 0.042 0.000 2.145 110 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 110 Y C 2.327 178.235 175.900 0.013 0.000 1.145 110 Y CA 1.546 59.664 58.100 0.030 0.000 1.148 110 Y CB -0.365 38.102 38.460 0.012 0.000 0.981 110 Y HN 0.056 nan 8.280 nan 0.000 0.507 111 A N 0.193 123.122 122.820 0.181 0.000 1.908 111 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 111 A C 2.396 179.976 177.584 -0.006 0.000 1.181 111 A CA 1.949 54.043 52.037 0.096 0.000 0.627 111 A CB -1.493 17.568 19.000 0.101 0.000 0.818 111 A HN 0.573 nan 8.150 nan 0.000 0.445 112 A N -0.680 122.102 122.820 -0.063 0.000 1.933 112 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 112 A C 1.972 179.489 177.584 -0.112 0.000 1.175 112 A CA 1.744 53.696 52.037 -0.142 0.000 0.628 112 A CB -0.338 18.400 19.000 -0.437 0.000 0.814 112 A HN 0.466 nan 8.150 nan 0.000 0.444 113 E N -0.657 119.478 120.200 -0.108 0.000 2.122 113 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 113 E C 1.950 178.441 176.600 -0.181 0.000 0.977 113 E CA 1.269 57.607 56.400 -0.103 0.000 0.820 113 E CB -0.233 29.409 29.700 -0.097 0.000 0.770 113 E HN 0.753 nan 8.360 nan 0.000 0.462 114 E N 0.559 120.604 120.200 -0.257 0.000 2.072 114 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 114 E C 2.001 178.519 176.600 -0.137 0.000 0.985 114 E CA 1.451 57.711 56.400 -0.234 0.000 0.801 114 E CB -0.532 29.041 29.700 -0.211 0.000 0.750 114 E HN 0.209 nan 8.360 nan 0.000 0.452 115 G N 0.514 109.262 108.800 -0.086 0.000 2.448 115 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 115 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 115 G C 1.380 176.223 174.900 -0.096 0.000 1.135 115 G CA 0.818 45.888 45.100 -0.050 0.000 0.784 115 G HN 0.398 nan 8.290 nan 0.000 0.543 116 L N -1.623 119.550 121.223 -0.083 0.000 2.552 116 L HA 0.360 4.700 4.340 -0.000 0.000 0.227 116 L C 1.872 178.581 176.870 -0.268 0.000 1.146 116 L CA 0.808 55.582 54.840 -0.110 0.000 0.858 116 L CB -0.107 41.950 42.059 -0.004 0.000 0.969 116 L HN -0.010 nan 8.230 nan 0.000 0.451 117 R N -0.745 119.612 120.500 -0.238 0.000 2.432 117 R HA 0.326 4.666 4.340 -0.000 0.000 0.260 117 R C -0.041 176.111 176.300 -0.247 0.000 0.935 117 R CA -0.448 55.519 56.100 -0.222 0.000 1.080 117 R CB 0.122 30.331 30.300 -0.151 0.000 1.155 117 R HN 0.264 nan 8.270 nan 0.000 0.531 118 M N 1.903 121.307 119.600 -0.326 0.000 2.260 118 M HA 0.025 4.505 4.480 -0.000 0.000 0.348 118 M C 0.131 176.282 176.300 -0.249 0.000 1.342 118 M CA 1.099 56.244 55.300 -0.258 0.000 1.040 118 M CB -0.013 32.440 32.600 -0.245 0.000 1.810 118 M HN 0.099 nan 8.290 nan 0.000 0.453 119 E N 0.756 120.867 120.200 -0.148 0.000 2.281 119 E HA 0.761 5.110 4.350 -0.000 0.000 0.262 119 E C 0.222 176.784 176.600 -0.065 0.000 0.933 119 E CA -0.912 55.424 56.400 -0.107 0.000 0.809 119 E CB 1.710 31.360 29.700 -0.084 0.000 1.242 119 E HN 0.762 nan 8.360 nan 0.000 0.418 120 G N 0.275 109.051 108.800 -0.041 0.000 2.753 120 G HA2 0.548 4.508 3.960 -0.000 0.000 0.285 120 G HA3 0.548 4.508 3.960 -0.000 0.000 0.285 120 G C -0.941 173.951 174.900 -0.014 0.000 1.344 120 G CA -0.542 44.548 45.100 -0.018 0.000 1.050 120 G HN 0.549 nan 8.290 nan 0.000 0.532 121 E N -1.737 118.460 120.200 -0.005 0.000 2.393 121 E HA 0.557 4.907 4.350 -0.000 0.000 0.273 121 E C -1.684 174.915 176.600 -0.002 0.000 0.918 121 E CA -0.955 55.442 56.400 -0.005 0.000 0.773 121 E CB 2.591 32.287 29.700 -0.007 0.000 1.275 121 E HN 0.224 nan 8.360 nan 0.000 0.451 122 V N 2.332 122.242 119.914 -0.006 0.000 2.409 122 V HA 0.341 4.460 4.120 -0.000 0.000 0.291 122 V C -0.390 175.691 176.094 -0.022 0.000 1.020 122 V CA -0.698 61.594 62.300 -0.013 0.000 0.848 122 V CB 0.809 32.626 31.823 -0.009 0.000 0.990 122 V HN 0.526 nan 8.190 nan 0.000 0.430 123 L N 4.018 125.222 121.223 -0.032 0.000 2.322 123 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 123 L C 0.085 176.929 176.870 -0.044 0.000 1.036 123 L CA -0.660 54.162 54.840 -0.029 0.000 0.807 123 L CB 1.661 43.703 42.059 -0.028 0.000 1.226 123 L HN 0.517 nan 8.230 nan 0.000 0.433 124 E N 1.747 121.932 120.200 -0.026 0.000 2.146 124 E HA 0.153 4.503 4.350 -0.000 0.000 0.282 124 E C 0.744 177.338 176.600 -0.009 0.000 0.989 124 E CA -0.159 56.224 56.400 -0.029 0.000 0.799 124 E CB 1.950 31.641 29.700 -0.014 0.000 1.088 124 E HN 0.812 nan 8.360 nan 0.000 0.397 125 G N 3.026 111.809 108.800 -0.028 0.000 2.422 125 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 125 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 125 G C 1.296 176.223 174.900 0.046 0.000 1.146 125 G CA 0.673 45.774 45.100 0.001 0.000 0.769 125 G HN 0.596 nan 8.290 nan 0.000 0.547 126 G N 0.200 109.012 108.800 0.019 0.000 2.653 126 G HA2 0.023 3.983 3.960 -0.000 0.000 0.212 126 G HA3 0.023 3.983 3.960 -0.000 0.000 0.212 126 G C 1.751 176.672 174.900 0.035 0.000 1.138 126 G CA 1.071 46.185 45.100 0.024 0.000 0.782 126 G HN 0.416 nan 8.290 nan 0.000 0.535 127 S N -0.828 114.909 115.700 0.061 0.000 2.470 127 S HA 0.144 4.614 4.470 -0.000 0.000 0.225 127 S C 1.499 176.163 174.600 0.106 0.000 1.006 127 S CA 0.052 58.292 58.200 0.066 0.000 0.934 127 S CB -0.063 63.181 63.200 0.073 0.000 0.778 127 S HN 0.460 nan 8.310 nan 0.000 0.517 128 F N 1.920 121.859 119.950 -0.018 0.000 2.553 128 F HA 0.273 4.800 4.527 -0.000 0.000 0.282 128 F C 0.499 176.290 175.800 -0.014 0.000 1.089 128 F CA 0.087 58.078 58.000 -0.015 0.000 1.411 128 F CB 0.668 39.659 39.000 -0.015 0.000 1.125 128 F HN 0.092 nan 8.300 nan 0.000 0.610 129 E N -0.811 119.478 120.200 0.148 0.000 2.335 129 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 129 E C -0.101 176.524 176.600 0.041 0.000 0.918 129 E CA -0.250 56.189 56.400 0.065 0.000 0.765 129 E CB 1.542 31.321 29.700 0.132 0.000 1.218 129 E HN -0.013 nan 8.360 nan 0.000 0.425 130 A N 2.987 125.813 122.820 0.010 0.000 1.940 130 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 130 A C 2.195 179.786 177.584 0.012 0.000 1.176 130 A CA 2.040 54.081 52.037 0.006 0.000 0.631 130 A CB -0.873 18.124 19.000 -0.004 0.000 0.814 130 A HN 0.833 nan 8.150 nan 0.000 0.446 131 A N -0.927 121.904 122.820 0.018 0.000 2.070 131 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 131 A C 1.808 179.402 177.584 0.016 0.000 1.159 131 A CA 1.631 53.678 52.037 0.017 0.000 0.656 131 A CB -0.369 18.643 19.000 0.021 0.000 0.800 131 A HN 0.386 nan 8.150 nan 0.000 0.453 132 S N -0.581 115.133 115.700 0.023 0.000 2.562 132 S HA 0.109 4.579 4.470 -0.000 0.000 0.246 132 S C 1.231 175.830 174.600 -0.001 0.000 1.056 132 S CA 0.086 58.293 58.200 0.012 0.000 1.042 132 S CB 0.169 63.383 63.200 0.023 0.000 0.822 132 S HN 0.808 nan 8.310 nan 0.000 0.465 133 K N 1.019 121.419 120.400 -0.001 0.000 2.283 133 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 133 K C 1.072 177.656 176.600 -0.026 0.000 1.048 133 K CA 0.855 57.136 56.287 -0.009 0.000 0.948 133 K CB -0.011 32.486 32.500 -0.004 0.000 0.742 133 K HN -0.036 nan 8.250 nan 0.000 0.458 134 K N 1.405 121.787 120.400 -0.030 0.000 2.374 134 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 134 K C -0.031 176.512 176.600 -0.096 0.000 1.023 134 K CA 0.172 56.433 56.287 -0.043 0.000 1.103 134 K CB 0.549 33.041 32.500 -0.015 0.000 0.848 134 K HN 0.170 nan 8.250 nan 0.000 0.528 135 K N 2.122 122.463 120.400 -0.098 0.000 2.227 135 K HA 0.288 4.608 4.320 -0.000 0.000 0.280 135 K C -0.279 176.204 176.600 -0.196 0.000 1.041 135 K CA -0.370 55.826 56.287 -0.152 0.000 0.905 135 K CB 0.481 32.929 32.500 -0.086 0.000 1.068 135 K HN 0.044 nan 8.250 nan 0.000 0.470 136 I N 0.005 120.369 120.570 -0.343 0.000 2.892 136 I HA 0.714 4.884 4.170 -0.000 0.000 0.306 136 I C -1.199 174.748 176.117 -0.284 0.000 1.078 136 I CA -1.164 59.958 61.300 -0.296 0.000 1.032 136 I CB 2.418 40.221 38.000 -0.328 0.000 1.229 136 I HN 0.541 nan 8.210 nan 0.000 0.435 137 A N 4.204 126.932 122.820 -0.154 0.000 2.291 137 A HA 0.697 5.017 4.320 -0.000 0.000 0.311 137 A C -0.768 176.795 177.584 -0.036 0.000 1.224 137 A CA -0.591 51.395 52.037 -0.085 0.000 0.821 137 A CB 1.287 20.253 19.000 -0.057 0.000 1.172 137 A HN 0.546 nan 8.150 nan 0.000 0.494 138 V N 3.984 123.910 119.914 0.020 0.000 2.334 138 V HA 0.265 4.385 4.120 -0.000 0.000 0.267 138 V C -0.151 175.969 176.094 0.043 0.000 1.040 138 V CA -0.282 62.051 62.300 0.055 0.000 0.866 138 V CB 0.920 32.821 31.823 0.130 0.000 1.019 138 V HN 0.587 nan 8.190 nan 0.000 0.468 139 V N 6.910 126.838 119.914 0.024 0.000 2.347 139 V HA 0.540 4.660 4.120 -0.000 0.000 0.280 139 V C 0.208 176.315 176.094 0.021 0.000 1.021 139 V CA -0.647 61.665 62.300 0.020 0.000 0.847 139 V CB 1.258 33.086 31.823 0.008 0.000 0.990 139 V HN 0.825 nan 8.190 nan 0.000 0.444 140 R N 3.559 124.076 120.500 0.029 0.000 2.803 140 R HA 0.646 4.986 4.340 -0.000 0.000 0.276 140 R C -0.483 175.840 176.300 0.037 0.000 0.978 140 R CA -0.970 55.150 56.100 0.033 0.000 0.939 140 R CB 2.427 32.754 30.300 0.045 0.000 1.179 140 R HN 0.579 nan 8.270 nan 0.000 0.472 141 R N 1.309 121.836 120.500 0.044 0.000 2.441 141 R HA 0.198 4.538 4.340 -0.000 0.000 0.284 141 R C -0.332 176.013 176.300 0.074 0.000 1.070 141 R CA -0.074 56.057 56.100 0.052 0.000 1.047 141 R CB 0.955 31.282 30.300 0.045 0.000 1.016 141 R HN 0.547 nan 8.270 nan 0.000 0.477 142 E N 2.634 122.867 120.200 0.054 0.000 2.343 142 E HA 0.341 4.691 4.350 -0.000 0.000 0.270 142 E C -2.482 174.139 176.600 0.035 0.000 0.895 142 E CA -2.120 54.305 56.400 0.043 0.000 0.767 142 E CB 2.806 32.524 29.700 0.030 0.000 1.248 142 E HN 0.339 nan 8.360 nan 0.000 0.440 143 P HA -0.016 nan 4.420 nan 0.000 0.274 143 P C 0.876 178.190 177.300 0.023 0.000 1.231 143 P CA -0.135 62.977 63.100 0.020 0.000 0.790 143 P CB 1.090 32.806 31.700 0.026 0.000 0.951 144 V N -0.692 119.233 119.914 0.019 0.000 2.871 144 V HA 0.246 4.366 4.120 -0.000 0.000 0.256 144 V C 1.298 177.415 176.094 0.038 0.000 1.082 144 V CA 1.690 64.016 62.300 0.045 0.000 1.105 144 V CB -1.448 30.431 31.823 0.093 0.000 0.713 144 V HN 0.872 nan 8.190 nan 0.000 0.473 145 G N 0.604 109.421 108.800 0.029 0.000 1.742 145 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.185 145 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.185 145 G C -0.709 174.198 174.900 0.011 0.000 1.174 145 G CA -0.118 44.996 45.100 0.022 0.000 1.276 145 G HN 0.728 nan 8.290 nan 0.000 0.424 146 L N 2.170 123.385 121.223 -0.014 0.000 2.264 146 L HA 0.805 5.145 4.340 -0.000 0.000 0.289 146 L C -0.138 176.725 176.870 -0.011 0.000 1.044 146 L CA -0.951 53.862 54.840 -0.044 0.000 0.807 146 L CB 1.468 43.454 42.059 -0.121 0.000 1.192 146 L HN 0.515 nan 8.230 nan 0.000 0.425 147 V N 6.242 126.159 119.914 0.005 0.000 2.435 147 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 147 V C -0.331 175.812 176.094 0.080 0.000 1.030 147 V CA -0.676 61.666 62.300 0.071 0.000 0.881 147 V CB 1.549 33.379 31.823 0.012 0.000 0.983 147 V HN 0.687 nan 8.190 nan 0.000 0.445 148 L N 5.368 126.675 121.223 0.140 0.000 2.255 148 L HA 0.790 5.130 4.340 -0.000 0.000 0.289 148 L C 0.318 177.317 176.870 0.215 0.000 1.046 148 L CA -0.081 54.851 54.840 0.153 0.000 0.816 148 L CB 0.751 42.887 42.059 0.129 0.000 1.197 148 L HN 0.740 nan 8.230 nan 0.000 0.427 149 A N 6.965 129.919 122.820 0.223 0.000 2.260 149 A HA 0.753 5.072 4.320 -0.000 0.000 0.314 149 A C -0.595 177.219 177.584 0.384 0.000 1.257 149 A CA -0.390 51.811 52.037 0.272 0.000 0.871 149 A CB 0.125 19.239 19.000 0.190 0.000 1.166 149 A HN 0.700 nan 8.150 nan 0.000 0.522 150 I N 3.094 123.864 120.570 0.333 0.000 2.439 150 I HA 0.265 4.435 4.170 -0.000 0.000 0.283 150 I C 0.356 176.586 176.117 0.189 0.000 1.023 150 I CA -0.286 61.202 61.300 0.313 0.000 1.100 150 I CB 1.966 40.211 38.000 0.408 0.000 1.238 150 I HN 0.669 nan 8.210 nan 0.000 0.445 151 S N 6.927 122.792 115.700 0.275 0.000 2.654 151 S HA 0.680 5.150 4.470 -0.000 0.000 0.283 151 S C -2.536 172.115 174.600 0.085 0.000 1.180 151 S CA -1.393 56.907 58.200 0.167 0.000 1.021 151 S CB 1.598 64.987 63.200 0.314 0.000 1.018 151 S HN 0.351 nan 8.310 nan 0.000 0.532 152 P HA 0.241 nan 4.420 nan 0.000 0.278 152 P C 0.572 177.953 177.300 0.135 0.000 1.266 152 P CA -0.713 62.410 63.100 0.039 0.000 0.807 152 P CB 0.444 32.119 31.700 -0.041 0.000 1.094 153 F N 1.618 121.661 119.950 0.155 0.000 2.259 153 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 153 F C 1.552 177.474 175.800 0.203 0.000 1.088 153 F CA 1.399 59.498 58.000 0.166 0.000 1.358 153 F CB -2.043 37.050 39.000 0.154 0.000 1.040 153 F HN 0.150 nan 8.300 nan 0.000 0.505 154 N N -0.464 117.849 118.700 -0.645 0.000 2.309 154 N HA -0.202 4.538 4.740 -0.000 0.000 0.182 154 N C -0.251 175.061 175.510 -0.331 0.000 1.018 154 N CA 1.406 54.276 53.050 -0.299 0.000 0.876 154 N CB -0.969 37.387 38.487 -0.220 0.000 0.972 154 N HN 0.539 nan 8.380 nan 0.000 0.434 155 Y N -0.477 119.791 120.300 -0.054 0.000 2.558 155 Y HA 0.354 4.904 4.550 -0.000 0.000 0.316 155 Y C -1.788 174.127 175.900 0.024 0.000 0.967 155 Y CA -1.964 56.113 58.100 -0.038 0.000 1.126 155 Y CB 1.329 39.747 38.460 -0.069 0.000 1.155 155 Y HN -0.018 nan 8.280 nan 0.000 0.628 156 P HA -0.215 nan 4.420 nan 0.000 0.217 156 P C 1.203 178.649 177.300 0.243 0.000 1.151 156 P CA 1.655 64.889 63.100 0.222 0.000 0.849 156 P CB 0.667 32.482 31.700 0.192 0.000 0.787 157 V N 0.102 120.114 119.914 0.163 0.000 2.436 157 V HA -0.080 4.040 4.120 -0.000 0.000 0.240 157 V C 2.735 178.872 176.094 0.073 0.000 1.040 157 V CA 1.590 63.963 62.300 0.121 0.000 1.052 157 V CB -1.579 30.292 31.823 0.080 0.000 0.707 157 V HN 0.149 nan 8.190 nan 0.000 0.469 158 N N 0.373 119.132 118.700 0.100 0.000 2.025 158 N HA -0.182 4.558 4.740 -0.000 0.000 0.194 158 N C 1.449 176.952 175.510 -0.011 0.000 1.044 158 N CA 1.282 54.363 53.050 0.052 0.000 0.851 158 N CB -0.057 38.501 38.487 0.118 0.000 1.036 158 N HN 0.257 nan 8.380 nan 0.000 0.422 159 L N 0.593 121.822 121.223 0.010 0.000 2.711 159 L HA 0.081 4.421 4.340 -0.000 0.000 0.242 159 L C 1.476 178.335 176.870 -0.019 0.000 1.153 159 L CA 0.420 55.240 54.840 -0.033 0.000 0.898 159 L CB -0.396 41.646 42.059 -0.028 0.000 1.044 159 L HN 0.246 nan 8.230 nan 0.000 0.437 160 A N -1.224 121.556 122.820 -0.067 0.000 1.970 160 A HA 0.324 4.644 4.320 -0.000 0.000 0.204 160 A C 2.271 179.714 177.584 -0.235 0.000 1.325 160 A CA 0.636 52.503 52.037 -0.283 0.000 0.767 160 A CB -0.839 17.791 19.000 -0.615 0.000 0.949 160 A HN 0.319 nan 8.150 nan 0.000 0.481 161 G N 0.611 109.343 108.800 -0.114 0.000 2.432 161 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 161 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 161 G C 1.791 176.691 174.900 -0.001 0.000 1.135 161 G CA 1.759 46.851 45.100 -0.014 0.000 0.767 161 G HN 0.905 nan 8.290 nan 0.000 0.550 162 S N -0.410 115.277 115.700 -0.022 0.000 2.547 162 S HA 0.099 4.569 4.470 -0.000 0.000 0.235 162 S C 1.834 176.447 174.600 0.022 0.000 0.980 162 S CA 1.267 59.465 58.200 -0.004 0.000 0.941 162 S CB -0.002 63.175 63.200 -0.038 0.000 0.763 162 S HN 0.492 nan 8.310 nan 0.000 0.532 163 K N -0.134 120.269 120.400 0.005 0.000 2.344 163 K HA 0.348 4.668 4.320 -0.000 0.000 0.200 163 K C 1.681 178.287 176.600 0.009 0.000 1.132 163 K CA 0.147 56.447 56.287 0.022 0.000 0.935 163 K CB 0.006 32.528 32.500 0.036 0.000 1.089 163 K HN 0.208 nan 8.250 nan 0.000 0.496 164 I N 2.042 122.603 120.570 -0.016 0.000 2.113 164 I HA -0.211 3.959 4.170 -0.000 0.000 0.238 164 I C 2.581 178.746 176.117 0.080 0.000 1.070 164 I CA 1.566 62.869 61.300 0.005 0.000 1.332 164 I CB -1.271 36.704 38.000 -0.041 0.000 1.044 164 I HN 0.085 nan 8.210 nan 0.000 0.402 165 A N 1.784 124.672 122.820 0.112 0.000 1.851 165 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 165 A C 0.242 177.891 177.584 0.108 0.000 1.195 165 A CA 2.000 54.118 52.037 0.135 0.000 0.622 165 A CB -2.122 16.944 19.000 0.110 0.000 0.831 165 A HN 0.292 nan 8.150 nan 0.000 0.444 166 P HA -0.117 nan 4.420 nan 0.000 0.215 166 P C 1.754 179.084 177.300 0.051 0.000 1.153 166 P CA 1.943 65.081 63.100 0.064 0.000 0.853 166 P CB -0.125 31.608 31.700 0.055 0.000 0.788 167 A N -0.468 122.371 122.820 0.032 0.000 1.858 167 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 167 A C 2.236 179.884 177.584 0.107 0.000 1.190 167 A CA 1.594 53.638 52.037 0.011 0.000 0.617 167 A CB -1.686 17.304 19.000 -0.018 0.000 0.827 167 A HN 0.084 nan 8.150 nan 0.000 0.443 168 L N -1.072 120.257 121.223 0.176 0.000 1.989 168 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 168 L C 2.546 179.650 176.870 0.390 0.000 1.071 168 L CA 1.471 56.533 54.840 0.371 0.000 0.749 168 L CB -0.617 41.660 42.059 0.363 0.000 0.890 168 L HN 0.475 nan 8.230 nan 0.000 0.431 169 I N 0.594 121.305 120.570 0.235 0.000 2.248 169 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 169 I C 2.380 178.563 176.117 0.110 0.000 1.107 169 I CA 1.690 63.080 61.300 0.149 0.000 1.373 169 I CB -0.348 37.721 38.000 0.115 0.000 1.055 169 I HN 0.157 nan 8.210 nan 0.000 0.418 170 A N -0.513 122.381 122.820 0.124 0.000 2.209 170 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 170 A C 1.934 179.524 177.584 0.010 0.000 1.158 170 A CA 0.843 52.951 52.037 0.118 0.000 0.742 170 A CB -0.964 18.088 19.000 0.088 0.000 0.790 170 A HN 0.982 nan 8.150 nan 0.000 0.472 171 G N -1.317 107.488 108.800 0.009 0.000 2.184 171 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.206 171 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.206 171 G C -0.059 174.979 174.900 0.230 0.000 0.995 171 G CA -0.027 45.052 45.100 -0.035 0.000 0.651 171 G HN 0.463 nan 8.290 nan 0.000 0.511 172 N N 0.106 118.944 118.700 0.229 0.000 2.445 172 N HA 0.555 5.295 4.740 -0.000 0.000 0.264 172 N C 0.490 176.108 175.510 0.180 0.000 1.227 172 N CA 0.518 53.664 53.050 0.160 0.000 0.963 172 N CB 1.990 40.507 38.487 0.049 0.000 1.188 172 N HN 0.677 nan 8.380 nan 0.000 0.491 173 V N -1.127 118.809 119.914 0.037 0.000 2.630 173 V HA 0.637 4.757 4.120 -0.000 0.000 0.305 173 V C -0.024 176.015 176.094 -0.091 0.000 1.046 173 V CA -0.886 61.349 62.300 -0.109 0.000 0.934 173 V CB 1.471 33.216 31.823 -0.130 0.000 1.003 173 V HN 0.448 nan 8.190 nan 0.000 0.451 174 I N 2.261 122.746 120.570 -0.142 0.000 2.693 174 I HA 0.861 5.031 4.170 -0.000 0.000 0.303 174 I C 0.173 176.176 176.117 -0.190 0.000 1.025 174 I CA -0.562 60.664 61.300 -0.122 0.000 1.086 174 I CB 2.024 39.962 38.000 -0.103 0.000 1.268 174 I HN 1.054 nan 8.210 nan 0.000 0.440 175 A N 5.901 128.665 122.820 -0.093 0.000 2.410 175 A HA 0.521 4.841 4.320 -0.000 0.000 0.289 175 A C -1.350 176.235 177.584 0.002 0.000 1.200 175 A CA -0.361 51.632 52.037 -0.073 0.000 0.751 175 A CB 0.219 19.316 19.000 0.161 0.000 1.161 175 A HN 0.456 nan 8.150 nan 0.000 0.459 176 F N 3.205 122.960 119.950 -0.324 0.000 2.405 176 F HA 0.654 5.181 4.527 -0.000 0.000 0.355 176 F C 0.104 175.848 175.800 -0.094 0.000 1.121 176 F CA -1.280 56.603 58.000 -0.195 0.000 1.112 176 F CB 1.471 40.311 39.000 -0.267 0.000 1.126 176 F HN 0.408 nan 8.300 nan 0.000 0.481 177 K N 9.403 129.687 120.400 -0.195 0.000 2.478 177 K HA 0.469 4.789 4.320 -0.000 0.000 0.236 177 K C -3.022 173.326 176.600 -0.420 0.000 1.021 177 K CA -2.462 53.635 56.287 -0.316 0.000 1.010 177 K CB 0.690 33.170 32.500 -0.032 0.000 1.331 177 K HN 0.277 nan 8.250 nan 0.000 0.470 178 P HA 0.226 nan 4.420 nan 0.000 0.274 178 P C -2.618 174.626 177.300 -0.093 0.000 1.246 178 P CA -1.590 61.267 63.100 -0.406 0.000 0.795 178 P CB 0.227 31.645 31.700 -0.471 0.000 1.006 179 P HA 0.030 nan 4.420 nan 0.000 0.275 179 P C 0.899 178.237 177.300 0.064 0.000 1.228 179 P CA 0.180 63.337 63.100 0.094 0.000 0.786 179 P CB 0.254 32.060 31.700 0.178 0.000 0.927 180 T N 0.818 115.408 114.554 0.061 0.000 2.597 180 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 180 T C 1.032 175.768 174.700 0.061 0.000 1.053 180 T CA 1.654 63.782 62.100 0.048 0.000 1.165 180 T CB -0.604 68.294 68.868 0.051 0.000 0.863 180 T HN 0.460 nan 8.240 nan 0.000 0.427 181 Q N 1.057 120.905 119.800 0.080 0.000 2.513 181 Q HA 0.408 4.748 4.340 -0.000 0.000 0.227 181 Q C 0.613 176.690 176.000 0.128 0.000 1.257 181 Q CA 0.472 56.327 55.803 0.087 0.000 0.915 181 Q CB -0.435 28.336 28.738 0.054 0.000 1.507 181 Q HN 0.511 nan 8.270 nan 0.000 0.543 182 G N 1.117 109.974 108.800 0.095 0.000 2.559 182 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.202 182 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.202 182 G C 0.987 175.920 174.900 0.056 0.000 0.992 182 G CA 0.116 45.278 45.100 0.104 0.000 0.764 182 G HN 0.444 nan 8.290 nan 0.000 0.525 183 S N 0.401 116.112 115.700 0.018 0.000 2.399 183 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 183 S C 2.315 176.868 174.600 -0.078 0.000 1.022 183 S CA 1.312 59.492 58.200 -0.033 0.000 0.983 183 S CB -0.189 62.994 63.200 -0.029 0.000 0.803 183 S HN 0.516 nan 8.310 nan 0.000 0.480 184 I N 1.209 121.703 120.570 -0.126 0.000 2.142 184 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 184 I C 2.471 178.434 176.117 -0.257 0.000 1.078 184 I CA 1.003 62.087 61.300 -0.359 0.000 1.343 184 I CB -0.548 37.260 38.000 -0.319 0.000 1.046 184 I HN 0.200 nan 8.210 nan 0.000 0.405 185 S N 0.910 116.558 115.700 -0.087 0.000 2.359 185 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 185 S C 2.173 176.824 174.600 0.085 0.000 1.035 185 S CA 1.445 59.644 58.200 -0.002 0.000 1.018 185 S CB -0.955 62.271 63.200 0.044 0.000 0.876 185 S HN 0.655 nan 8.310 nan 0.000 0.448 186 G N 2.012 110.892 108.800 0.133 0.000 2.491 186 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 186 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 186 G C 1.290 176.370 174.900 0.301 0.000 1.180 186 G CA 0.930 46.214 45.100 0.307 0.000 0.774 186 G HN 0.462 nan 8.290 nan 0.000 0.562 187 L N 0.025 121.327 121.223 0.132 0.000 2.191 187 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 187 L C 2.854 179.853 176.870 0.215 0.000 1.103 187 L CA 0.229 55.191 54.840 0.202 0.000 0.769 187 L CB -0.328 41.793 42.059 0.104 0.000 0.908 187 L HN 0.211 nan 8.230 nan 0.000 0.438 188 L N -0.713 120.558 121.223 0.079 0.000 2.093 188 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 188 L C 2.546 179.504 176.870 0.147 0.000 1.085 188 L CA 0.672 55.557 54.840 0.076 0.000 0.755 188 L CB -0.372 41.693 42.059 0.010 0.000 0.904 188 L HN 0.272 nan 8.230 nan 0.000 0.435 189 L N 0.517 121.860 121.223 0.201 0.000 2.017 189 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 189 L C 2.657 179.717 176.870 0.315 0.000 1.073 189 L CA 2.002 56.981 54.840 0.231 0.000 0.745 189 L CB -0.789 41.453 42.059 0.305 0.000 0.894 189 L HN 0.128 nan 8.230 nan 0.000 0.432 190 A N -0.751 122.329 122.820 0.433 0.000 1.986 190 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 190 A C 2.146 179.875 177.584 0.243 0.000 1.171 190 A CA 2.014 54.326 52.037 0.459 0.000 0.640 190 A CB -0.676 18.674 19.000 0.584 0.000 0.811 190 A HN 0.675 nan 8.150 nan 0.000 0.451 191 E N -0.399 120.003 120.200 0.337 0.000 2.051 191 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 191 E C 2.417 179.059 176.600 0.069 0.000 0.991 191 E CA 0.930 57.498 56.400 0.280 0.000 0.799 191 E CB -0.330 29.473 29.700 0.172 0.000 0.748 191 E HN 0.638 nan 8.360 nan 0.000 0.449 192 A N 0.968 123.784 122.820 -0.007 0.000 1.892 192 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 192 A C 1.964 179.389 177.584 -0.263 0.000 1.188 192 A CA 1.474 53.419 52.037 -0.153 0.000 0.631 192 A CB -0.961 17.888 19.000 -0.250 0.000 0.822 192 A HN 0.195 nan 8.150 nan 0.000 0.447 193 F N 0.069 119.834 119.950 -0.308 0.000 2.134 193 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 193 F C 2.818 178.433 175.800 -0.308 0.000 1.097 193 F CA 1.173 58.916 58.000 -0.428 0.000 1.264 193 F CB -0.465 37.949 39.000 -0.977 0.000 1.001 193 F HN 0.271 nan 8.300 nan 0.000 0.479 194 A N -0.337 122.341 122.820 -0.236 0.000 1.877 194 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 194 A C 2.135 179.718 177.584 -0.003 0.000 1.186 194 A CA 1.872 53.728 52.037 -0.301 0.000 0.620 194 A CB -0.914 17.780 19.000 -0.511 0.000 0.822 194 A HN 0.442 nan 8.150 nan 0.000 0.443 195 E N -0.240 119.968 120.200 0.013 0.000 2.268 195 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 195 E C 1.882 178.510 176.600 0.046 0.000 0.995 195 E CA 0.731 57.158 56.400 0.045 0.000 0.836 195 E CB -0.190 29.524 29.700 0.025 0.000 0.763 195 E HN 0.557 nan 8.360 nan 0.000 0.491 196 A N 0.236 123.068 122.820 0.019 0.000 2.119 196 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 196 A C 1.809 179.522 177.584 0.215 0.000 1.153 196 A CA 1.096 53.182 52.037 0.082 0.000 0.692 196 A CB -0.506 18.507 19.000 0.022 0.000 0.799 196 A HN 0.464 nan 8.150 nan 0.000 0.458 197 G N -1.727 107.170 108.800 0.162 0.000 2.137 197 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.237 197 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.237 197 G C -0.155 174.806 174.900 0.102 0.000 1.002 197 G CA 0.097 45.319 45.100 0.202 0.000 0.702 197 G HN 0.364 nan 8.290 nan 0.000 0.515 198 L N 1.188 122.346 121.223 -0.109 0.000 2.499 198 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 198 L C -1.241 175.475 176.870 -0.257 0.000 1.195 198 L CA -0.930 53.608 54.840 -0.502 0.000 0.882 198 L CB -0.127 41.681 42.059 -0.420 0.000 1.133 198 L HN -0.027 nan 8.230 nan 0.000 0.483 199 P HA -0.034 nan 4.420 nan 0.000 0.264 199 P C -0.640 176.585 177.300 -0.124 0.000 1.173 199 P CA 0.006 63.051 63.100 -0.091 0.000 0.761 199 P CB 0.389 32.087 31.700 -0.003 0.000 0.794 200 A N 3.324 126.096 122.820 -0.079 0.000 2.567 200 A HA 0.377 4.697 4.320 -0.000 0.000 0.240 200 A C 1.656 179.134 177.584 -0.178 0.000 1.053 200 A CA 0.891 52.845 52.037 -0.139 0.000 0.755 200 A CB -1.214 17.719 19.000 -0.113 0.000 0.978 200 A HN 0.908 nan 8.150 nan 0.000 0.507 201 G N 0.980 109.635 108.800 -0.242 0.000 2.258 201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.233 201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.233 201 G C 0.997 175.743 174.900 -0.257 0.000 1.006 201 G CA 0.614 45.568 45.100 -0.244 0.000 0.620 201 G HN 1.232 nan 8.290 nan 0.000 0.511 202 V N -0.165 119.560 119.914 -0.315 0.000 2.307 202 V HA 0.250 4.370 4.120 -0.000 0.000 0.245 202 V C 1.192 177.072 176.094 -0.357 0.000 1.045 202 V CA 2.181 64.176 62.300 -0.508 0.000 1.024 202 V CB -0.281 30.963 31.823 -0.965 0.000 0.651 202 V HN 0.567 nan 8.190 nan 0.000 0.449 203 F N 1.482 121.208 119.950 -0.373 0.000 2.477 203 F HA 0.577 5.104 4.527 -0.000 0.000 0.335 203 F C -0.392 175.313 175.800 -0.159 0.000 1.130 203 F CA -0.873 56.951 58.000 -0.294 0.000 0.948 203 F CB 0.860 39.639 39.000 -0.368 0.000 1.154 203 F HN 0.030 nan 8.300 nan 0.000 0.439 204 N N 2.583 120.822 118.700 -0.768 0.000 2.321 204 N HA 0.464 5.204 4.740 -0.000 0.000 0.290 204 N C -1.269 173.860 175.510 -0.636 0.000 1.212 204 N CA -0.598 52.117 53.050 -0.557 0.000 0.767 204 N CB 2.236 40.507 38.487 -0.361 0.000 1.494 204 N HN 0.592 nan 8.380 nan 0.000 0.479 205 T N -1.913 112.425 114.554 -0.361 0.000 2.887 205 T HA 0.677 5.026 4.350 -0.000 0.000 0.288 205 T C -0.558 174.020 174.700 -0.202 0.000 1.021 205 T CA -0.695 61.245 62.100 -0.267 0.000 1.000 205 T CB 1.152 69.948 68.868 -0.120 0.000 1.034 205 T HN 0.240 nan 8.240 nan 0.000 0.467 206 I N 3.332 123.775 120.570 -0.212 0.000 2.447 206 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 206 I C 0.310 176.344 176.117 -0.140 0.000 1.023 206 I CA -0.427 60.777 61.300 -0.159 0.000 1.083 206 I CB 1.576 39.488 38.000 -0.146 0.000 1.245 206 I HN 1.072 nan 8.210 nan 0.000 0.434 207 T N 1.825 116.328 114.554 -0.085 0.000 2.885 207 T HA 0.963 5.313 4.350 -0.000 0.000 0.285 207 T C -0.065 174.618 174.700 -0.028 0.000 1.019 207 T CA -0.882 61.183 62.100 -0.058 0.000 1.010 207 T CB 2.682 71.534 68.868 -0.026 0.000 1.022 207 T HN 1.068 nan 8.240 nan 0.000 0.466 208 G N 1.042 109.835 108.800 -0.012 0.000 2.350 208 G HA2 0.322 4.281 3.960 -0.000 0.000 0.305 208 G HA3 0.322 4.281 3.960 -0.000 0.000 0.305 208 G C -1.397 173.512 174.900 0.015 0.000 1.479 208 G CA -1.295 43.806 45.100 0.002 0.000 0.949 208 G HN 0.714 nan 8.290 nan 0.000 0.651 209 R N 0.513 121.026 120.500 0.021 0.000 2.446 209 R HA 0.208 4.548 4.340 -0.000 0.000 0.314 209 R C 1.802 178.125 176.300 0.039 0.000 1.003 209 R CA 0.611 56.730 56.100 0.031 0.000 1.018 209 R CB 0.737 31.054 30.300 0.028 0.000 0.945 209 R HN 0.934 nan 8.270 nan 0.000 0.419 210 G N 1.623 110.454 108.800 0.052 0.000 2.499 210 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 210 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 210 G C 1.280 176.214 174.900 0.057 0.000 1.109 210 G CA 1.089 46.229 45.100 0.066 0.000 0.749 210 G HN 0.637 nan 8.290 nan 0.000 0.568 211 S N -0.476 115.251 115.700 0.045 0.000 2.496 211 S HA 0.132 4.601 4.470 -0.000 0.000 0.224 211 S C 1.761 176.379 174.600 0.031 0.000 0.996 211 S CA 1.023 59.244 58.200 0.035 0.000 0.927 211 S CB 0.129 63.346 63.200 0.028 0.000 0.774 211 S HN 0.588 nan 8.310 nan 0.000 0.524 212 E N 1.451 121.670 120.200 0.031 0.000 2.094 212 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 212 E C 1.940 178.559 176.600 0.032 0.000 0.950 212 E CA 0.908 57.321 56.400 0.021 0.000 0.842 212 E CB -0.116 29.589 29.700 0.008 0.000 0.816 212 E HN 0.725 nan 8.360 nan 0.000 0.465 213 I N -1.848 118.748 120.570 0.044 0.000 3.883 213 I HA 0.338 4.508 4.170 -0.000 0.000 0.326 213 I C 1.904 178.106 176.117 0.141 0.000 1.283 213 I CA 0.152 61.502 61.300 0.083 0.000 1.161 213 I CB -0.026 38.004 38.000 0.051 0.000 1.012 213 I HN -0.013 nan 8.210 nan 0.000 0.421 214 G N 2.403 111.262 108.800 0.099 0.000 2.679 214 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 214 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 214 G C 1.057 176.016 174.900 0.097 0.000 1.267 214 G CA 1.654 46.810 45.100 0.093 0.000 0.799 214 G HN 0.373 nan 8.290 nan 0.000 0.606 215 D N -0.732 119.716 120.400 0.081 0.000 2.158 215 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 215 D C 1.909 178.269 176.300 0.101 0.000 0.995 215 D CA 0.953 54.991 54.000 0.063 0.000 0.846 215 D CB -0.362 40.468 40.800 0.050 0.000 0.941 215 D HN 0.418 nan 8.370 nan 0.000 0.456 216 Y N 1.777 122.107 120.300 0.050 0.000 2.070 216 Y HA -0.202 4.348 4.550 -0.000 0.000 0.279 216 Y C 2.306 178.305 175.900 0.165 0.000 1.134 216 Y CA 1.729 59.880 58.100 0.085 0.000 1.113 216 Y CB -0.523 37.983 38.460 0.076 0.000 0.981 216 Y HN 0.037 nan 8.280 nan 0.000 0.487 217 I N -2.019 118.713 120.570 0.271 0.000 2.315 217 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 217 I C 1.747 177.976 176.117 0.187 0.000 1.125 217 I CA 1.741 63.210 61.300 0.281 0.000 1.392 217 I CB -0.995 37.153 38.000 0.248 0.000 1.065 217 I HN 0.130 nan 8.210 nan 0.000 0.424 218 V N 1.445 121.410 119.914 0.086 0.000 2.346 218 V HA -0.145 3.974 4.120 -0.000 0.000 0.244 218 V C 2.493 178.567 176.094 -0.033 0.000 1.037 218 V CA 1.929 64.239 62.300 0.017 0.000 1.029 218 V CB -0.743 31.070 31.823 -0.016 0.000 0.663 218 V HN 0.409 nan 8.190 nan 0.000 0.454 219 E N -1.067 119.102 120.200 -0.053 0.000 2.268 219 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 219 E C 0.951 177.475 176.600 -0.126 0.000 0.995 219 E CA 0.012 56.357 56.400 -0.092 0.000 0.836 219 E CB -0.113 29.531 29.700 -0.093 0.000 0.763 219 E HN 0.549 nan 8.360 nan 0.000 0.491 220 H N 1.504 120.418 119.070 -0.259 0.000 3.115 220 H HA -0.076 4.480 4.556 -0.000 0.000 0.324 220 H C 1.006 176.203 175.328 -0.219 0.000 1.007 220 H CA 0.711 56.590 56.048 -0.281 0.000 1.385 220 H CB 0.843 30.500 29.762 -0.176 0.000 1.351 220 H HN 0.072 nan 8.280 nan 0.000 0.592 221 Q N 3.826 123.602 119.800 -0.040 0.000 2.472 221 Q HA 0.011 4.351 4.340 -0.000 0.000 0.208 221 Q C 1.856 177.875 176.000 0.030 0.000 0.958 221 Q CA 0.812 56.607 55.803 -0.013 0.000 0.932 221 Q CB 0.034 28.732 28.738 -0.066 0.000 1.007 221 Q HN 0.717 nan 8.270 nan 0.000 0.508 222 A N -0.011 122.890 122.820 0.135 0.000 1.968 222 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 222 A C 1.109 178.518 177.584 -0.292 0.000 1.169 222 A CA 0.228 52.183 52.037 -0.137 0.000 0.638 222 A CB 0.053 18.857 19.000 -0.327 0.000 0.812 222 A HN 0.128 nan 8.150 nan 0.000 0.446 223 V N 1.765 121.444 119.914 -0.393 0.000 2.485 223 V HA -0.005 4.115 4.120 -0.000 0.000 0.287 223 V C 0.553 176.576 176.094 -0.120 0.000 1.022 223 V CA 0.631 62.747 62.300 -0.306 0.000 1.067 223 V CB 0.362 32.007 31.823 -0.297 0.000 0.967 223 V HN 0.596 nan 8.190 nan 0.000 0.479 224 N N 3.176 121.850 118.700 -0.043 0.000 2.282 224 N HA 0.266 5.006 4.740 -0.000 0.000 0.185 224 N C -0.499 175.093 175.510 0.137 0.000 1.099 224 N CA 0.122 53.191 53.050 0.032 0.000 0.878 224 N CB 0.535 39.052 38.487 0.050 0.000 0.993 224 N HN 0.594 nan 8.380 nan 0.000 0.481 225 F N 0.413 120.335 119.950 -0.045 0.000 2.635 225 F HA 0.447 4.973 4.527 -0.000 0.000 0.314 225 F C -2.054 173.746 175.800 0.001 0.000 1.119 225 F CA -1.177 56.816 58.000 -0.011 0.000 1.000 225 F CB 1.157 40.163 39.000 0.010 0.000 1.278 225 F HN -0.296 nan 8.300 nan 0.000 0.446 226 I N 4.778 125.252 120.570 -0.160 0.000 2.382 226 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 226 I C -0.590 175.593 176.117 0.110 0.000 1.007 226 I CA -0.274 61.045 61.300 0.031 0.000 1.142 226 I CB 1.591 39.555 38.000 -0.060 0.000 1.289 226 I HN 0.551 nan 8.210 nan 0.000 0.453 227 N N 6.392 125.335 118.700 0.404 0.000 2.469 227 N HA 0.546 5.286 4.740 -0.000 0.000 0.253 227 N C -1.474 174.254 175.510 0.363 0.000 0.970 227 N CA -0.452 52.865 53.050 0.446 0.000 0.940 227 N CB 0.985 39.742 38.487 0.449 0.000 1.128 227 N HN 0.454 nan 8.380 nan 0.000 0.503 228 F N 2.400 122.437 119.950 0.146 0.000 2.578 228 F HA 0.515 5.042 4.527 -0.000 0.000 0.311 228 F C -1.251 174.621 175.800 0.120 0.000 1.094 228 F CA -0.329 57.745 58.000 0.123 0.000 0.923 228 F CB 2.119 41.169 39.000 0.083 0.000 1.230 228 F HN 0.157 nan 8.300 nan 0.000 0.450 229 T N 4.053 118.071 114.554 -0.893 0.000 2.881 229 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 229 T C -0.251 173.768 174.700 -1.135 0.000 0.990 229 T CA -0.262 61.441 62.100 -0.660 0.000 0.976 229 T CB 1.250 69.984 68.868 -0.224 0.000 0.970 229 T HN 1.128 nan 8.240 nan 0.000 0.438 230 G N 1.833 110.223 108.800 -0.684 0.000 2.435 230 G HA2 0.502 4.462 3.960 -0.000 0.000 0.228 230 G HA3 0.502 4.462 3.960 -0.000 0.000 0.228 230 G C -0.685 174.271 174.900 0.092 0.000 1.198 230 G CA -0.275 44.661 45.100 -0.273 0.000 0.948 230 G HN 0.908 nan 8.290 nan 0.000 0.487 231 S N -0.460 115.370 115.700 0.216 0.000 2.592 231 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 231 S C 1.242 175.959 174.600 0.195 0.000 1.326 231 S CA 0.882 59.160 58.200 0.129 0.000 1.024 231 S CB 1.400 64.638 63.200 0.063 0.000 0.921 231 S HN 0.706 nan 8.310 nan 0.000 0.527 232 T N 2.485 117.131 114.554 0.153 0.000 2.833 232 T HA -0.017 4.332 4.350 -0.000 0.000 0.269 232 T C 2.029 176.768 174.700 0.065 0.000 1.054 232 T CA 1.643 63.824 62.100 0.136 0.000 1.135 232 T CB -1.009 67.950 68.868 0.152 0.000 0.869 232 T HN 0.860 nan 8.240 nan 0.000 0.466 233 G N 2.053 110.883 108.800 0.051 0.000 2.480 233 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 233 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 233 G C 1.394 176.283 174.900 -0.019 0.000 1.200 233 G CA 0.507 45.612 45.100 0.010 0.000 0.782 233 G HN 0.399 nan 8.290 nan 0.000 0.554 234 I N 2.032 122.597 120.570 -0.008 0.000 2.493 234 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 234 I C 2.970 178.917 176.117 -0.284 0.000 1.160 234 I CA 1.100 62.332 61.300 -0.113 0.000 1.445 234 I CB -1.488 36.480 38.000 -0.053 0.000 1.086 234 I HN 0.240 nan 8.210 nan 0.000 0.433 235 G N 0.810 109.511 108.800 -0.166 0.000 2.433 235 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 235 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 235 G C 1.501 176.314 174.900 -0.145 0.000 1.186 235 G CA 0.283 45.277 45.100 -0.177 0.000 0.779 235 G HN 0.329 nan 8.290 nan 0.000 0.543 236 E N 0.559 120.710 120.200 -0.082 0.000 2.130 236 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 236 E C 2.691 179.234 176.600 -0.095 0.000 0.998 236 E CA 0.805 57.161 56.400 -0.074 0.000 0.806 236 E CB -0.189 29.479 29.700 -0.054 0.000 0.738 236 E HN 0.428 nan 8.360 nan 0.000 0.459 237 R N 0.077 120.508 120.500 -0.115 0.000 2.090 237 R HA -0.003 4.337 4.340 -0.000 0.000 0.228 237 R C 2.424 178.639 176.300 -0.142 0.000 1.110 237 R CA 0.612 56.645 56.100 -0.112 0.000 0.973 237 R CB -0.083 30.156 30.300 -0.101 0.000 0.869 237 R HN 0.128 nan 8.270 nan 0.000 0.440 238 I N 0.418 120.858 120.570 -0.216 0.000 2.361 238 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 238 I C 2.363 178.383 176.117 -0.162 0.000 1.133 238 I CA 1.401 62.562 61.300 -0.231 0.000 1.413 238 I CB -1.547 36.226 38.000 -0.378 0.000 1.073 238 I HN 0.268 nan 8.210 nan 0.000 0.424 239 G N 1.390 110.107 108.800 -0.140 0.000 2.480 239 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 239 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 239 G C 1.807 176.651 174.900 -0.093 0.000 1.200 239 G CA 0.597 45.634 45.100 -0.105 0.000 0.782 239 G HN 0.332 nan 8.290 nan 0.000 0.554 240 K N -0.221 120.130 120.400 -0.083 0.000 2.026 240 K HA 0.029 4.349 4.320 -0.000 0.000 0.208 240 K C 2.659 179.216 176.600 -0.072 0.000 1.048 240 K CA 1.366 57.611 56.287 -0.070 0.000 0.929 240 K CB -0.278 32.186 32.500 -0.060 0.000 0.713 240 K HN 0.280 nan 8.250 nan 0.000 0.439 241 M N 0.398 119.950 119.600 -0.079 0.000 2.539 241 M HA -0.089 4.390 4.480 -0.000 0.000 0.261 241 M C 2.118 178.368 176.300 -0.084 0.000 1.069 241 M CA 0.863 56.118 55.300 -0.076 0.000 1.081 241 M CB -0.201 32.354 32.600 -0.075 0.000 1.412 241 M HN 0.184 nan 8.290 nan 0.000 0.482 242 A N 0.396 123.158 122.820 -0.096 0.000 2.066 242 A HA 0.274 4.594 4.320 -0.000 0.000 0.218 242 A C 1.784 179.314 177.584 -0.089 0.000 1.157 242 A CA 1.272 53.245 52.037 -0.107 0.000 0.670 242 A CB -0.809 18.112 19.000 -0.132 0.000 0.804 242 A HN 0.582 nan 8.150 nan 0.000 0.453 243 G N 0.180 108.935 108.800 -0.076 0.000 2.574 243 G HA2 -0.430 3.529 3.960 -0.000 0.000 0.301 243 G HA3 -0.430 3.529 3.960 -0.000 0.000 0.301 243 G C 0.950 175.814 174.900 -0.061 0.000 1.166 243 G CA 1.207 46.270 45.100 -0.062 0.000 0.971 243 G HN 1.215 nan 8.290 nan 0.000 0.542 244 M N -0.126 119.441 119.600 -0.055 0.000 2.313 244 M HA 0.512 4.992 4.480 -0.000 0.000 0.273 244 M C 0.857 177.125 176.300 -0.054 0.000 1.049 244 M CA -0.213 55.058 55.300 -0.049 0.000 1.004 244 M CB 0.499 33.078 32.600 -0.035 0.000 1.461 244 M HN 0.302 nan 8.290 nan 0.000 0.514 245 R N 3.149 123.607 120.500 -0.070 0.000 2.694 245 R HA 0.324 4.664 4.340 -0.000 0.000 0.268 245 R C -2.205 174.013 176.300 -0.136 0.000 1.061 245 R CA -1.322 54.730 56.100 -0.079 0.000 1.133 245 R CB -0.130 30.118 30.300 -0.087 0.000 1.020 245 R HN 0.139 nan 8.270 nan 0.000 0.475 246 P HA 0.078 nan 4.420 nan 0.000 0.271 246 P C -0.562 176.277 177.300 -0.767 0.000 1.218 246 P CA 0.267 63.210 63.100 -0.261 0.000 0.780 246 P CB 0.571 32.288 31.700 0.029 0.000 0.901 247 I N -0.924 119.229 120.570 -0.695 0.000 2.994 247 I HA 0.691 4.861 4.170 -0.000 0.000 0.306 247 I C -1.214 174.675 176.117 -0.379 0.000 1.195 247 I CA -1.786 59.089 61.300 -0.710 0.000 1.001 247 I CB 2.464 40.274 38.000 -0.317 0.000 1.244 247 I HN 0.131 nan 8.210 nan 0.000 0.437 248 M N 5.845 125.360 119.600 -0.143 0.000 2.093 248 M HA 0.582 5.062 4.480 -0.000 0.000 0.297 248 M C -2.184 174.219 176.300 0.172 0.000 0.938 248 M CA -0.330 55.061 55.300 0.152 0.000 0.920 248 M CB 1.391 34.230 32.600 0.399 0.000 1.517 248 M HN 0.611 nan 8.290 nan 0.000 0.427 249 L N 4.526 125.832 121.223 0.139 0.000 2.325 249 L HA 0.874 5.214 4.340 -0.000 0.000 0.281 249 L C -0.413 176.547 176.870 0.150 0.000 1.004 249 L CA -0.867 54.091 54.840 0.197 0.000 0.823 249 L CB 1.853 43.997 42.059 0.142 0.000 1.236 249 L HN 0.864 nan 8.230 nan 0.000 0.415 250 A N 5.592 128.517 122.820 0.174 0.000 2.664 250 A HA 0.667 4.987 4.320 -0.000 0.000 0.338 250 A C -0.192 177.465 177.584 0.121 0.000 1.280 250 A CA -0.434 51.675 52.037 0.120 0.000 0.809 250 A CB 0.316 19.425 19.000 0.182 0.000 1.114 250 A HN 0.669 nan 8.150 nan 0.000 0.479 251 L N 1.293 122.596 121.223 0.134 0.000 2.985 251 L HA 0.669 5.009 4.340 -0.000 0.000 0.201 251 L C 1.456 178.405 176.870 0.131 0.000 1.291 251 L CA -0.846 54.090 54.840 0.160 0.000 1.141 251 L CB 0.043 42.217 42.059 0.192 0.000 2.131 251 L HN 0.593 nan 8.230 nan 0.000 0.538 252 G N -1.671 107.221 108.800 0.152 0.000 2.588 252 G HA2 0.540 4.500 3.960 -0.000 0.000 0.281 252 G HA3 0.540 4.500 3.960 -0.000 0.000 0.281 252 G C -0.626 174.260 174.900 -0.024 0.000 1.236 252 G CA 0.085 45.207 45.100 0.036 0.000 0.969 252 G HN 0.791 nan 8.290 nan 0.000 0.504 253 G N -1.433 107.187 108.800 -0.299 0.000 2.698 253 G HA2 0.479 4.439 3.960 -0.000 0.000 0.293 253 G HA3 0.479 4.439 3.960 -0.000 0.000 0.293 253 G C -1.228 173.459 174.900 -0.355 0.000 1.437 253 G CA -0.649 44.286 45.100 -0.275 0.000 0.852 253 G HN 0.567 nan 8.290 nan 0.000 0.499 254 K N 1.166 121.476 120.400 -0.149 0.000 3.163 254 K HA 0.314 4.634 4.320 -0.000 0.000 0.186 254 K C -0.554 176.065 176.600 0.031 0.000 1.111 254 K CA -0.569 55.693 56.287 -0.043 0.000 0.918 254 K CB -0.100 32.457 32.500 0.095 0.000 1.059 254 K HN 0.380 nan 8.250 nan 0.000 0.558 255 D N 1.325 121.736 120.400 0.019 0.000 2.520 255 D HA -0.069 4.570 4.640 -0.000 0.000 0.243 255 D C -0.069 176.245 176.300 0.024 0.000 1.160 255 D CA 0.634 54.656 54.000 0.036 0.000 0.877 255 D CB 0.659 41.480 40.800 0.035 0.000 1.150 255 D HN 0.480 nan 8.370 nan 0.000 0.494 256 S N 0.547 116.268 115.700 0.036 0.000 2.585 256 S HA 0.683 5.152 4.470 -0.000 0.000 0.277 256 S C -0.193 174.440 174.600 0.055 0.000 1.241 256 S CA -1.083 57.131 58.200 0.024 0.000 1.041 256 S CB 2.009 65.221 63.200 0.021 0.000 0.987 256 S HN 0.445 nan 8.310 nan 0.000 0.512 257 A N 3.123 125.982 122.820 0.064 0.000 2.328 257 A HA 0.592 4.912 4.320 -0.000 0.000 0.318 257 A C -0.162 177.510 177.584 0.145 0.000 1.347 257 A CA -0.841 51.291 52.037 0.158 0.000 0.842 257 A CB -0.266 18.812 19.000 0.130 0.000 1.148 257 A HN 0.860 nan 8.150 nan 0.000 0.499 258 I N 2.736 123.405 120.570 0.165 0.000 2.396 258 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 258 I C -0.466 175.777 176.117 0.211 0.000 1.056 258 I CA -0.339 61.036 61.300 0.125 0.000 1.365 258 I CB 1.317 39.358 38.000 0.068 0.000 1.407 258 I HN 0.241 nan 8.210 nan 0.000 0.509 259 V N 7.725 127.718 119.914 0.131 0.000 2.357 259 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 259 V C 0.296 176.441 176.094 0.084 0.000 1.018 259 V CA -0.536 61.839 62.300 0.124 0.000 0.841 259 V CB 1.384 33.216 31.823 0.015 0.000 0.991 259 V HN 0.515 nan 8.190 nan 0.000 0.437 260 L N 2.976 124.260 121.223 0.100 0.000 2.431 260 L HA 0.474 4.814 4.340 -0.000 0.000 0.260 260 L C 1.550 178.456 176.870 0.061 0.000 1.098 260 L CA -0.560 54.321 54.840 0.069 0.000 0.800 260 L CB 1.062 43.160 42.059 0.065 0.000 1.210 260 L HN 0.604 nan 8.230 nan 0.000 0.465 261 E N 0.612 120.840 120.200 0.047 0.000 2.209 261 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 261 E C 0.342 176.970 176.600 0.047 0.000 0.993 261 E CA 1.575 58.000 56.400 0.040 0.000 0.819 261 E CB -0.009 29.711 29.700 0.034 0.000 0.745 261 E HN 0.681 nan 8.360 nan 0.000 0.477 262 D N -0.330 120.105 120.400 0.059 0.000 2.395 262 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 262 D C -0.013 176.338 176.300 0.086 0.000 1.146 262 D CA -0.231 53.809 54.000 0.066 0.000 0.830 262 D CB 0.120 40.960 40.800 0.067 0.000 0.958 262 D HN 0.044 nan 8.370 nan 0.000 0.501 263 A N 0.298 123.174 122.820 0.093 0.000 2.313 263 A HA 0.350 4.670 4.320 -0.000 0.000 0.261 263 A C 0.117 177.761 177.584 0.100 0.000 1.090 263 A CA -0.566 51.547 52.037 0.127 0.000 0.807 263 A CB 0.434 19.527 19.000 0.155 0.000 1.055 263 A HN 0.166 nan 8.150 nan 0.000 0.492 264 D N 1.911 122.384 120.400 0.122 0.000 2.468 264 D HA 0.226 4.866 4.640 -0.000 0.000 0.218 264 D C 1.149 177.483 176.300 0.056 0.000 1.155 264 D CA -0.180 53.873 54.000 0.089 0.000 0.924 264 D CB -0.191 40.673 40.800 0.108 0.000 1.029 264 D HN 0.431 nan 8.370 nan 0.000 0.515 265 L N 2.065 123.302 121.223 0.023 0.000 2.051 265 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 265 L C 2.122 178.976 176.870 -0.026 0.000 1.076 265 L CA 1.331 56.160 54.840 -0.017 0.000 0.758 265 L CB -0.402 41.649 42.059 -0.013 0.000 0.890 265 L HN 0.386 nan 8.230 nan 0.000 0.433 266 E N 0.811 121.011 120.200 0.001 0.000 2.047 266 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 266 E C 2.153 178.758 176.600 0.008 0.000 0.987 266 E CA 1.150 57.551 56.400 0.002 0.000 0.799 266 E CB -0.273 29.436 29.700 0.014 0.000 0.752 266 E HN 0.414 nan 8.360 nan 0.000 0.449 267 L N -0.067 121.178 121.223 0.037 0.000 2.046 267 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 267 L C 2.100 179.000 176.870 0.050 0.000 1.077 267 L CA 1.952 56.836 54.840 0.074 0.000 0.747 267 L CB -0.620 41.516 42.059 0.128 0.000 0.896 267 L HN 0.191 nan 8.230 nan 0.000 0.432 268 T N 0.281 114.811 114.554 -0.040 0.000 2.622 268 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 268 T C 1.936 176.420 174.700 -0.360 0.000 1.047 268 T CA 1.579 63.427 62.100 -0.421 0.000 1.159 268 T CB -0.651 67.901 68.868 -0.528 0.000 0.863 268 T HN 0.578 nan 8.240 nan 0.000 0.422 269 A N 1.983 124.682 122.820 -0.202 0.000 1.884 269 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 269 A C 2.251 179.798 177.584 -0.060 0.000 1.197 269 A CA 2.195 54.159 52.037 -0.122 0.000 0.637 269 A CB -0.686 18.275 19.000 -0.065 0.000 0.827 269 A HN 0.526 nan 8.150 nan 0.000 0.450 270 K N -0.556 119.829 120.400 -0.024 0.000 2.074 270 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 270 K C 1.932 178.549 176.600 0.027 0.000 1.048 270 K CA 1.503 57.799 56.287 0.014 0.000 0.926 270 K CB -0.316 32.201 32.500 0.029 0.000 0.713 270 K HN 0.498 nan 8.250 nan 0.000 0.444 271 N N 0.960 119.677 118.700 0.028 0.000 2.106 271 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 271 N C 1.959 177.490 175.510 0.034 0.000 1.029 271 N CA 1.146 54.242 53.050 0.077 0.000 0.848 271 N CB -0.124 38.499 38.487 0.227 0.000 1.007 271 N HN 0.168 nan 8.380 nan 0.000 0.423 272 I N 1.295 121.833 120.570 -0.054 0.000 2.226 272 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 272 I C 2.163 178.274 176.117 -0.010 0.000 1.100 272 I CA 0.670 61.930 61.300 -0.066 0.000 1.374 272 I CB -0.170 37.747 38.000 -0.139 0.000 1.057 272 I HN 0.073 nan 8.210 nan 0.000 0.413 273 I N 1.229 121.834 120.570 0.057 0.000 2.099 273 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 273 I C 2.902 179.130 176.117 0.185 0.000 1.066 273 I CA 1.985 63.402 61.300 0.195 0.000 1.324 273 I CB -1.439 36.647 38.000 0.143 0.000 1.037 273 I HN 0.198 nan 8.210 nan 0.000 0.401 274 A N 0.637 123.517 122.820 0.100 0.000 1.908 274 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 274 A C 2.471 180.085 177.584 0.051 0.000 1.181 274 A CA 2.101 54.186 52.037 0.081 0.000 0.627 274 A CB -1.328 17.705 19.000 0.056 0.000 0.818 274 A HN 0.474 nan 8.150 nan 0.000 0.445 275 G N -0.984 107.824 108.800 0.014 0.000 2.394 275 G HA2 0.118 4.078 3.960 -0.000 0.000 0.214 275 G HA3 0.118 4.078 3.960 -0.000 0.000 0.214 275 G C 1.744 176.588 174.900 -0.093 0.000 1.176 275 G CA 1.245 46.330 45.100 -0.026 0.000 0.786 275 G HN 0.773 nan 8.290 nan 0.000 0.533 276 A N 0.354 123.057 122.820 -0.195 0.000 1.898 276 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 276 A C 1.871 179.137 177.584 -0.529 0.000 1.181 276 A CA 1.050 52.826 52.037 -0.435 0.000 0.620 276 A CB -0.386 18.193 19.000 -0.701 0.000 0.819 276 A HN 0.295 nan 8.150 nan 0.000 0.442 277 F N 0.446 120.386 119.950 -0.016 0.000 2.727 277 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 277 F C 1.613 177.409 175.800 -0.006 0.000 1.097 277 F CA -0.516 57.473 58.000 -0.019 0.000 1.330 277 F CB -0.483 38.508 39.000 -0.015 0.000 1.084 277 F HN 0.169 nan 8.300 nan 0.000 0.578 278 G N -0.926 107.939 108.800 0.108 0.000 2.380 278 G HA2 0.008 3.968 3.960 -0.000 0.000 0.242 278 G HA3 0.008 3.968 3.960 -0.000 0.000 0.242 278 G C -0.081 174.906 174.900 0.145 0.000 1.298 278 G CA -0.085 45.082 45.100 0.112 0.000 0.878 278 G HN 0.399 nan 8.290 nan 0.000 0.542 279 Y N 1.687 121.977 120.300 -0.016 0.000 3.225 279 Y HA -0.335 4.215 4.550 -0.000 0.000 0.211 279 Y C 1.386 177.263 175.900 -0.038 0.000 1.223 279 Y CA 0.735 58.807 58.100 -0.047 0.000 1.284 279 Y CB -1.832 36.561 38.460 -0.113 0.000 1.367 279 Y HN 1.137 nan 8.280 nan 0.000 0.566 280 S N -1.825 113.896 115.700 0.035 0.000 3.445 280 S HA -0.165 4.305 4.470 -0.000 0.000 0.319 280 S C 1.585 176.126 174.600 -0.098 0.000 1.209 280 S CA 1.519 59.707 58.200 -0.020 0.000 0.934 280 S CB -1.694 61.449 63.200 -0.096 0.000 0.999 280 S HN 2.383 nan 8.310 nan 0.000 0.582 281 G N 0.257 108.986 108.800 -0.119 0.000 2.148 281 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 281 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 281 G C -0.071 174.527 174.900 -0.504 0.000 0.981 281 G CA 0.470 45.437 45.100 -0.223 0.000 0.670 281 G HN 0.720 nan 8.290 nan 0.000 0.528 282 Q N 0.053 119.446 119.800 -0.679 0.000 2.945 282 Q HA 0.369 4.708 4.340 -0.000 0.000 0.323 282 Q C 0.642 176.005 176.000 -1.062 0.000 1.188 282 Q CA 0.230 55.233 55.803 -1.334 0.000 0.929 282 Q CB 0.189 28.370 28.738 -0.929 0.000 1.531 282 Q HN 0.499 nan 8.270 nan 0.000 0.444 283 R N -0.726 119.324 120.500 -0.749 0.000 2.628 283 R HA 0.284 4.624 4.340 -0.000 0.000 0.288 283 R C 0.228 176.596 176.300 0.112 0.000 0.980 283 R CA -0.591 55.452 56.100 -0.095 0.000 0.891 283 R CB 1.189 31.516 30.300 0.044 0.000 1.188 283 R HN 0.288 nan 8.270 nan 0.000 0.450 284 C N 0.237 119.724 119.300 0.311 0.000 2.432 284 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 284 C C 1.355 176.452 174.990 0.178 0.000 1.249 284 C CA 0.749 59.943 59.018 0.293 0.000 1.725 284 C CB -0.709 27.186 27.740 0.258 0.000 2.028 284 C HN 0.794 nan 8.230 nan 0.000 0.477 285 T N -0.270 114.378 114.554 0.157 0.000 2.733 285 T HA 0.674 5.024 4.350 -0.000 0.000 0.294 285 T C -0.571 174.156 174.700 0.046 0.000 0.956 285 T CA 0.252 62.424 62.100 0.120 0.000 0.987 285 T CB 1.119 70.072 68.868 0.142 0.000 0.920 285 T HN 0.773 nan 8.240 nan 0.000 0.470 286 A N 2.670 125.499 122.820 0.016 0.000 2.586 286 A HA 0.543 4.863 4.320 -0.000 0.000 0.296 286 A C -0.627 176.931 177.584 -0.044 0.000 1.040 286 A CA -1.036 50.983 52.037 -0.030 0.000 0.701 286 A CB 0.821 19.784 19.000 -0.062 0.000 1.277 286 A HN 0.831 nan 8.150 nan 0.000 0.413 287 V N 2.773 122.647 119.914 -0.067 0.000 2.400 287 V HA 0.101 4.221 4.120 -0.000 0.000 0.263 287 V C 0.979 177.002 176.094 -0.120 0.000 1.026 287 V CA 0.833 63.092 62.300 -0.068 0.000 1.077 287 V CB -0.095 31.685 31.823 -0.072 0.000 1.054 287 V HN 0.832 nan 8.190 nan 0.000 0.477 288 K N 4.769 125.120 120.400 -0.082 0.000 2.358 288 K HA 0.272 4.592 4.320 -0.000 0.000 0.200 288 K C 0.287 176.837 176.600 -0.084 0.000 1.030 288 K CA -0.156 56.077 56.287 -0.091 0.000 1.097 288 K CB 0.498 32.964 32.500 -0.057 0.000 0.862 288 K HN 0.808 nan 8.250 nan 0.000 0.534 289 R N -1.123 119.330 120.500 -0.078 0.000 2.808 289 R HA 0.232 4.572 4.340 -0.000 0.000 0.254 289 R C -1.494 174.769 176.300 -0.061 0.000 1.145 289 R CA -0.706 55.344 56.100 -0.084 0.000 1.066 289 R CB 0.586 30.817 30.300 -0.116 0.000 1.268 289 R HN -0.233 nan 8.270 nan 0.000 0.447 290 V N 4.797 124.674 119.914 -0.061 0.000 2.350 290 V HA 0.342 4.461 4.120 -0.000 0.000 0.276 290 V C 0.029 176.099 176.094 -0.040 0.000 1.028 290 V CA -0.603 61.671 62.300 -0.045 0.000 0.860 290 V CB 1.317 33.106 31.823 -0.057 0.000 0.990 290 V HN 0.584 nan 8.190 nan 0.000 0.453 291 L N 6.378 127.589 121.223 -0.020 0.000 2.287 291 L HA 0.576 4.916 4.340 -0.000 0.000 0.280 291 L C -0.323 176.548 176.870 0.002 0.000 1.055 291 L CA -0.313 54.517 54.840 -0.017 0.000 0.863 291 L CB 1.363 43.416 42.059 -0.010 0.000 1.245 291 L HN 0.460 nan 8.230 nan 0.000 0.432 292 V N 4.737 124.647 119.914 -0.006 0.000 2.628 292 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 292 V C 0.349 176.446 176.094 0.005 0.000 1.045 292 V CA -0.759 61.541 62.300 0.000 0.000 0.905 292 V CB 2.153 33.966 31.823 -0.016 0.000 0.997 292 V HN 0.573 nan 8.190 nan 0.000 0.436 293 M N 3.502 123.111 119.600 0.013 0.000 2.248 293 M HA 0.121 4.601 4.480 -0.000 0.000 0.345 293 M C 1.234 177.540 176.300 0.010 0.000 1.243 293 M CA 0.433 55.742 55.300 0.015 0.000 1.090 293 M CB 0.392 33.005 32.600 0.021 0.000 1.683 293 M HN 0.957 nan 8.290 nan 0.000 0.450 294 E N 2.164 122.370 120.200 0.009 0.000 2.086 294 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 294 E C 1.867 178.472 176.600 0.008 0.000 1.012 294 E CA 2.399 58.803 56.400 0.008 0.000 0.812 294 E CB -0.117 29.588 29.700 0.009 0.000 0.743 294 E HN 0.758 nan 8.360 nan 0.000 0.453 295 S N -0.909 114.798 115.700 0.011 0.000 2.393 295 S HA -0.228 4.242 4.470 -0.000 0.000 0.234 295 S C 1.720 176.326 174.600 0.010 0.000 1.064 295 S CA 2.304 60.511 58.200 0.012 0.000 1.088 295 S CB -0.403 62.806 63.200 0.015 0.000 0.939 295 S HN 0.355 nan 8.310 nan 0.000 0.448 296 V N -1.583 118.336 119.914 0.008 0.000 3.427 296 V HA 0.727 4.847 4.120 -0.000 0.000 0.305 296 V C 1.913 178.005 176.094 -0.003 0.000 1.412 296 V CA 0.334 62.636 62.300 0.004 0.000 1.086 296 V CB -0.591 31.236 31.823 0.007 0.000 0.964 296 V HN 0.445 nan 8.190 nan 0.000 0.439 297 A N 1.246 124.065 122.820 -0.002 0.000 1.883 297 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 297 A C 1.891 179.471 177.584 -0.006 0.000 1.186 297 A CA 2.365 54.398 52.037 -0.007 0.000 0.624 297 A CB -0.679 18.320 19.000 -0.003 0.000 0.822 297 A HN 0.527 nan 8.150 nan 0.000 0.444 298 D N -0.676 119.723 120.400 -0.002 0.000 2.104 298 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 298 D C 1.890 178.187 176.300 -0.005 0.000 0.994 298 D CA 1.635 55.634 54.000 -0.002 0.000 0.830 298 D CB -0.434 40.367 40.800 0.000 0.000 0.959 298 D HN 0.736 nan 8.370 nan 0.000 0.452 299 E N -0.144 120.053 120.200 -0.006 0.000 2.051 299 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 299 E C 2.137 178.728 176.600 -0.014 0.000 0.991 299 E CA 0.490 56.885 56.400 -0.007 0.000 0.799 299 E CB -0.098 29.599 29.700 -0.004 0.000 0.748 299 E HN 0.066 nan 8.360 nan 0.000 0.449 300 L N 0.477 121.688 121.223 -0.020 0.000 2.017 300 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 300 L C 2.299 179.152 176.870 -0.029 0.000 1.073 300 L CA 1.440 56.259 54.840 -0.035 0.000 0.745 300 L CB -0.610 41.418 42.059 -0.052 0.000 0.894 300 L HN 0.058 nan 8.230 nan 0.000 0.432 301 V N -0.036 119.867 119.914 -0.019 0.000 2.252 301 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 301 V C 2.691 178.779 176.094 -0.010 0.000 1.056 301 V CA 2.069 64.362 62.300 -0.010 0.000 1.022 301 V CB -0.812 31.009 31.823 -0.004 0.000 0.641 301 V HN 0.587 nan 8.190 nan 0.000 0.445 302 E N 0.535 120.728 120.200 -0.012 0.000 2.085 302 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 302 E C 2.144 178.736 176.600 -0.015 0.000 0.994 302 E CA 1.739 58.131 56.400 -0.013 0.000 0.801 302 E CB -0.292 29.401 29.700 -0.011 0.000 0.743 302 E HN 0.566 nan 8.360 nan 0.000 0.453 303 K N -0.167 120.224 120.400 -0.016 0.000 2.026 303 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 303 K C 2.317 178.909 176.600 -0.013 0.000 1.048 303 K CA 1.640 57.918 56.287 -0.016 0.000 0.929 303 K CB -0.288 32.200 32.500 -0.020 0.000 0.713 303 K HN 0.222 nan 8.250 nan 0.000 0.439 304 I N 0.702 121.266 120.570 -0.010 0.000 2.179 304 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 304 I C 2.721 178.842 176.117 0.006 0.000 1.088 304 I CA 1.078 62.385 61.300 0.012 0.000 1.357 304 I CB -0.325 37.691 38.000 0.027 0.000 1.051 304 I HN 0.199 nan 8.210 nan 0.000 0.409 305 R N 1.180 121.675 120.500 -0.008 0.000 2.094 305 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 305 R C 2.189 178.462 176.300 -0.044 0.000 1.137 305 R CA 2.182 58.265 56.100 -0.028 0.000 0.943 305 R CB -0.279 30.004 30.300 -0.028 0.000 0.850 305 R HN 0.456 nan 8.270 nan 0.000 0.433 306 E N 0.181 120.361 120.200 -0.034 0.000 2.038 306 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 306 E C 2.057 178.631 176.600 -0.044 0.000 1.000 306 E CA 1.559 57.937 56.400 -0.037 0.000 0.803 306 E CB -0.070 29.615 29.700 -0.025 0.000 0.750 306 E HN 0.354 nan 8.360 nan 0.000 0.448 307 K N 0.504 120.884 120.400 -0.033 0.000 2.280 307 K HA -0.107 4.212 4.320 -0.000 0.000 0.202 307 K C 2.075 178.632 176.600 -0.071 0.000 1.047 307 K CA 0.764 57.032 56.287 -0.033 0.000 0.942 307 K CB 0.032 32.528 32.500 -0.005 0.000 0.739 307 K HN 0.000 nan 8.250 nan 0.000 0.457 308 V N 1.562 121.412 119.914 -0.108 0.000 2.379 308 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 308 V C 2.069 178.039 176.094 -0.206 0.000 1.044 308 V CA 1.414 63.572 62.300 -0.237 0.000 1.036 308 V CB -0.347 31.312 31.823 -0.273 0.000 0.664 308 V HN 0.275 nan 8.190 nan 0.000 0.453 309 L N 0.312 121.454 121.223 -0.135 0.000 2.191 309 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 309 L C 2.537 179.353 176.870 -0.090 0.000 1.103 309 L CA 1.346 56.121 54.840 -0.108 0.000 0.769 309 L CB -0.653 41.359 42.059 -0.078 0.000 0.908 309 L HN 0.364 nan 8.230 nan 0.000 0.438 310 A N -0.318 122.454 122.820 -0.080 0.000 2.119 310 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 310 A C 1.175 178.721 177.584 -0.063 0.000 1.152 310 A CA 0.101 52.103 52.037 -0.058 0.000 0.708 310 A CB -0.373 18.602 19.000 -0.041 0.000 0.805 310 A HN 0.240 nan 8.150 nan 0.000 0.460 311 L N 1.860 123.026 121.223 -0.095 0.000 2.490 311 L HA 0.122 4.461 4.340 -0.000 0.000 0.274 311 L C 0.820 177.646 176.870 -0.073 0.000 1.201 311 L CA -0.300 54.484 54.840 -0.094 0.000 0.869 311 L CB 0.482 42.438 42.059 -0.172 0.000 1.123 311 L HN 0.351 nan 8.230 nan 0.000 0.484 312 T N 1.049 115.577 114.554 -0.043 0.000 2.882 312 T HA 0.603 4.952 4.350 -0.000 0.000 0.287 312 T C -0.157 174.526 174.700 -0.028 0.000 1.014 312 T CA -0.780 61.302 62.100 -0.030 0.000 1.049 312 T CB 1.714 70.576 68.868 -0.011 0.000 1.001 312 T HN 0.215 nan 8.240 nan 0.000 0.525 313 I N 1.327 121.884 120.570 -0.022 0.000 2.533 313 I HA 0.770 4.940 4.170 -0.000 0.000 0.290 313 I C 0.677 176.792 176.117 -0.002 0.000 1.056 313 I CA -0.214 61.076 61.300 -0.016 0.000 1.057 313 I CB 1.015 38.998 38.000 -0.028 0.000 1.240 313 I HN 1.159 nan 8.210 nan 0.000 0.423 314 G N 5.850 114.657 108.800 0.010 0.000 2.368 314 G HA2 0.041 4.001 3.960 -0.000 0.000 0.269 314 G HA3 0.041 4.001 3.960 -0.000 0.000 0.269 314 G C -1.184 173.734 174.900 0.030 0.000 1.291 314 G CA -0.939 44.170 45.100 0.016 0.000 0.903 314 G HN 0.530 nan 8.290 nan 0.000 0.483 315 N N 1.958 120.677 118.700 0.031 0.000 2.444 315 N HA 0.325 5.065 4.740 -0.000 0.000 0.255 315 N C -1.357 174.187 175.510 0.056 0.000 1.255 315 N CA -1.036 52.040 53.050 0.042 0.000 0.933 315 N CB 1.782 40.289 38.487 0.034 0.000 1.143 315 N HN 0.280 nan 8.380 nan 0.000 0.453 316 P HA -0.204 nan 4.420 nan 0.000 0.218 316 P C 0.694 178.053 177.300 0.098 0.000 1.149 316 P CA 1.440 64.596 63.100 0.093 0.000 0.817 316 P CB 0.051 31.814 31.700 0.104 0.000 0.785 317 E N 0.306 120.550 120.200 0.073 0.000 2.204 317 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 317 E C 0.625 177.236 176.600 0.018 0.000 0.990 317 E CA 1.052 57.476 56.400 0.041 0.000 0.821 317 E CB -0.793 28.911 29.700 0.007 0.000 0.750 317 E HN 0.189 nan 8.360 nan 0.000 0.477 318 D N 1.346 121.763 120.400 0.029 0.000 2.427 318 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 318 D C -0.428 175.892 176.300 0.034 0.000 1.157 318 D CA 0.046 54.057 54.000 0.019 0.000 0.828 318 D CB 0.087 40.894 40.800 0.011 0.000 0.974 318 D HN 0.093 nan 8.370 nan 0.000 0.498 319 D N 0.598 121.033 120.400 0.059 0.000 2.737 319 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 319 D C 0.389 176.716 176.300 0.045 0.000 1.155 319 D CA 0.726 54.763 54.000 0.061 0.000 0.667 319 D CB -1.186 39.650 40.800 0.061 0.000 1.060 319 D HN 0.325 nan 8.370 nan 0.000 0.427 320 A N 0.376 123.223 122.820 0.044 0.000 2.483 320 A HA 0.101 4.421 4.320 -0.000 0.000 0.238 320 A C 1.336 178.947 177.584 0.045 0.000 1.070 320 A CA 0.118 52.175 52.037 0.034 0.000 0.770 320 A CB 0.567 19.585 19.000 0.030 0.000 1.008 320 A HN -0.018 nan 8.150 nan 0.000 0.497 321 D N 0.381 120.800 120.400 0.032 0.000 2.097 321 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 321 D C 0.122 176.461 176.300 0.065 0.000 0.984 321 D CA 1.542 55.569 54.000 0.045 0.000 0.826 321 D CB -0.199 40.612 40.800 0.019 0.000 0.973 321 D HN 0.399 nan 8.370 nan 0.000 0.460 322 I N 1.103 121.695 120.570 0.037 0.000 2.330 322 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 322 I C 0.420 176.563 176.117 0.044 0.000 1.001 322 I CA -0.339 60.986 61.300 0.040 0.000 1.193 322 I CB 1.413 39.414 38.000 0.001 0.000 1.345 322 I HN -0.146 nan 8.210 nan 0.000 0.461 323 T N 4.052 118.645 114.554 0.064 0.000 2.949 323 T HA 0.680 5.030 4.350 -0.000 0.000 0.287 323 T C -2.746 171.978 174.700 0.040 0.000 1.034 323 T CA -2.489 59.652 62.100 0.069 0.000 1.018 323 T CB 1.449 70.395 68.868 0.130 0.000 1.135 323 T HN 0.106 nan 8.240 nan 0.000 0.532 324 P HA 0.194 nan 4.420 nan 0.000 0.268 324 P C -0.072 177.233 177.300 0.009 0.000 1.204 324 P CA -0.339 62.776 63.100 0.025 0.000 0.768 324 P CB 0.253 31.972 31.700 0.032 0.000 0.842 325 L N 3.325 124.546 121.223 -0.003 0.000 2.482 325 L HA -0.021 4.319 4.340 -0.000 0.000 0.273 325 L C 2.057 178.900 176.870 -0.045 0.000 1.228 325 L CA -0.241 54.586 54.840 -0.022 0.000 0.827 325 L CB -0.054 42.012 42.059 0.012 0.000 1.099 325 L HN 0.382 nan 8.230 nan 0.000 0.494 326 I N 0.683 121.183 120.570 -0.116 0.000 2.381 326 I HA -0.237 3.933 4.170 -0.000 0.000 0.255 326 I C 0.502 176.511 176.117 -0.179 0.000 1.140 326 I CA 1.569 62.719 61.300 -0.250 0.000 1.404 326 I CB -0.448 37.034 38.000 -0.865 0.000 1.075 326 I HN 0.915 nan 8.210 nan 0.000 0.433 327 D N -5.079 115.249 120.400 -0.120 0.000 2.710 327 D HA 0.113 4.753 4.640 -0.000 0.000 0.276 327 D C 0.558 176.841 176.300 -0.028 0.000 1.267 327 D CA 0.008 53.966 54.000 -0.070 0.000 0.772 327 D CB 0.130 40.877 40.800 -0.089 0.000 1.299 327 D HN -0.217 nan 8.370 nan 0.000 0.421 328 T N -0.027 114.517 114.554 -0.016 0.000 2.665 328 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 328 T C 1.452 176.165 174.700 0.022 0.000 1.035 328 T CA 1.905 64.007 62.100 0.003 0.000 1.151 328 T CB -0.331 68.535 68.868 -0.003 0.000 0.862 328 T HN 0.412 nan 8.240 nan 0.000 0.438 329 K N 1.034 121.443 120.400 0.016 0.000 2.001 329 K HA -0.113 4.207 4.320 -0.000 0.000 0.214 329 K C 2.832 179.482 176.600 0.084 0.000 1.050 329 K CA 1.756 58.066 56.287 0.038 0.000 0.934 329 K CB -0.341 32.166 32.500 0.012 0.000 0.718 329 K HN 0.172 nan 8.250 nan 0.000 0.443 330 S N 0.716 116.456 115.700 0.066 0.000 2.359 330 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 330 S C 2.145 176.850 174.600 0.174 0.000 1.035 330 S CA 1.360 59.642 58.200 0.136 0.000 1.018 330 S CB -0.368 62.887 63.200 0.091 0.000 0.876 330 S HN 0.474 nan 8.310 nan 0.000 0.448 331 A N 2.036 124.916 122.820 0.100 0.000 1.902 331 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 331 A C 1.826 179.463 177.584 0.088 0.000 1.181 331 A CA 1.765 53.852 52.037 0.084 0.000 0.623 331 A CB -0.722 18.307 19.000 0.047 0.000 0.818 331 A HN 0.366 nan 8.150 nan 0.000 0.443 332 D N -1.535 118.920 120.400 0.091 0.000 2.104 332 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 332 D C 1.704 178.068 176.300 0.107 0.000 0.994 332 D CA 1.705 55.756 54.000 0.084 0.000 0.830 332 D CB -0.590 40.258 40.800 0.081 0.000 0.959 332 D HN 0.648 nan 8.370 nan 0.000 0.452 333 Y N 1.596 121.921 120.300 0.042 0.000 2.097 333 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 333 Y C 2.285 178.222 175.900 0.063 0.000 1.152 333 Y CA 1.460 59.592 58.100 0.052 0.000 1.136 333 Y CB -0.297 38.199 38.460 0.059 0.000 0.975 333 Y HN -0.201 nan 8.280 nan 0.000 0.498 334 V N 0.770 120.691 119.914 0.011 0.000 2.255 334 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 334 V C 2.309 178.360 176.094 -0.072 0.000 1.051 334 V CA 2.363 64.630 62.300 -0.055 0.000 1.018 334 V CB -0.860 31.014 31.823 0.085 0.000 0.641 334 V HN 0.498 nan 8.190 nan 0.000 0.445 335 E N 0.147 120.341 120.200 -0.010 0.000 2.130 335 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 335 E C 2.256 178.839 176.600 -0.028 0.000 0.998 335 E CA 1.467 57.870 56.400 0.005 0.000 0.806 335 E CB -0.507 29.206 29.700 0.022 0.000 0.738 335 E HN 0.616 nan 8.360 nan 0.000 0.459 336 G N 0.784 109.538 108.800 -0.076 0.000 2.422 336 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.218 336 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.218 336 G C 1.532 176.352 174.900 -0.133 0.000 1.146 336 G CA 0.652 45.696 45.100 -0.093 0.000 0.769 336 G HN 0.208 nan 8.290 nan 0.000 0.547 337 L N 0.042 121.134 121.223 -0.219 0.000 2.093 337 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 337 L C 2.826 179.614 176.870 -0.137 0.000 1.085 337 L CA 0.567 55.286 54.840 -0.202 0.000 0.755 337 L CB -0.284 41.626 42.059 -0.248 0.000 0.904 337 L HN 0.213 nan 8.230 nan 0.000 0.435 338 I N -0.093 120.454 120.570 -0.039 0.000 2.226 338 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 338 I C 2.136 178.280 176.117 0.046 0.000 1.100 338 I CA 1.061 62.417 61.300 0.095 0.000 1.374 338 I CB -0.422 37.702 38.000 0.206 0.000 1.057 338 I HN 0.361 nan 8.210 nan 0.000 0.413 339 N N 0.583 119.290 118.700 0.011 0.000 2.135 339 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 339 N C 1.604 177.093 175.510 -0.034 0.000 1.027 339 N CA 1.407 54.462 53.050 0.010 0.000 0.849 339 N CB -0.600 37.891 38.487 0.007 0.000 1.002 339 N HN 0.437 nan 8.380 nan 0.000 0.425 340 D N 1.008 121.367 120.400 -0.068 0.000 2.123 340 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 340 D C 1.604 177.832 176.300 -0.120 0.000 0.992 340 D CA 1.246 55.201 54.000 -0.074 0.000 0.833 340 D CB 0.196 40.953 40.800 -0.071 0.000 0.954 340 D HN 0.179 nan 8.370 nan 0.000 0.455 341 A N 0.779 123.459 122.820 -0.233 0.000 1.898 341 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 341 A C 2.119 179.533 177.584 -0.284 0.000 1.181 341 A CA 1.597 53.398 52.037 -0.394 0.000 0.620 341 A CB -0.913 17.559 19.000 -0.879 0.000 0.819 341 A HN 0.403 nan 8.150 nan 0.000 0.442 342 N N -0.377 118.232 118.700 -0.151 0.000 2.106 342 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 342 N C 0.710 176.238 175.510 0.031 0.000 1.029 342 N CA 1.239 54.328 53.050 0.065 0.000 0.848 342 N CB -0.102 38.487 38.487 0.170 0.000 1.007 342 N HN 0.370 nan 8.380 nan 0.000 0.423 343 D N 0.261 120.663 120.400 0.004 0.000 2.378 343 D HA -0.073 4.566 4.640 -0.000 0.000 0.222 343 D C 0.907 177.205 176.300 -0.003 0.000 0.980 343 D CA 0.916 54.919 54.000 0.006 0.000 0.907 343 D CB 0.071 40.873 40.800 0.002 0.000 0.899 343 D HN 0.322 nan 8.370 nan 0.000 0.527 344 K N -0.787 119.600 120.400 -0.021 0.000 2.358 344 K HA 0.230 4.550 4.320 -0.000 0.000 0.197 344 K C 1.126 177.720 176.600 -0.009 0.000 1.025 344 K CA 0.342 56.617 56.287 -0.019 0.000 1.104 344 K CB 1.262 33.741 32.500 -0.035 0.000 0.855 344 K HN 0.133 nan 8.250 nan 0.000 0.531 345 G N 0.698 109.500 108.800 0.003 0.000 2.296 345 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.188 345 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.188 345 G C 0.183 175.108 174.900 0.042 0.000 1.000 345 G CA -0.248 44.864 45.100 0.021 0.000 0.672 345 G HN 0.355 nan 8.290 nan 0.000 0.483 346 A N 0.683 123.519 122.820 0.027 0.000 2.561 346 A HA 0.525 4.845 4.320 -0.000 0.000 0.234 346 A C 0.655 178.398 177.584 0.264 0.000 1.055 346 A CA 1.605 53.703 52.037 0.101 0.000 0.756 346 A CB 0.123 19.055 19.000 -0.113 0.000 0.986 346 A HN 0.836 nan 8.150 nan 0.000 0.505 347 T N 2.370 117.085 114.554 0.267 0.000 2.753 347 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 347 T C 0.221 174.983 174.700 0.104 0.000 0.981 347 T CA 0.375 62.576 62.100 0.168 0.000 0.956 347 T CB 0.996 69.913 68.868 0.081 0.000 0.936 347 T HN 0.976 nan 8.240 nan 0.000 0.463 348 A N 4.249 127.023 122.820 -0.077 0.000 2.437 348 A HA 0.411 4.731 4.320 -0.000 0.000 0.303 348 A C 1.124 178.565 177.584 -0.237 0.000 1.324 348 A CA -0.491 51.266 52.037 -0.468 0.000 0.983 348 A CB -0.376 18.227 19.000 -0.662 0.000 1.142 348 A HN 0.990 nan 8.150 nan 0.000 0.541 349 L N 2.006 123.118 121.223 -0.184 0.000 2.650 349 L HA 0.080 4.420 4.340 -0.000 0.000 0.235 349 L C 0.225 177.019 176.870 -0.125 0.000 1.149 349 L CA 0.473 55.246 54.840 -0.111 0.000 0.887 349 L CB -0.576 41.444 42.059 -0.066 0.000 1.021 349 L HN 0.603 nan 8.230 nan 0.000 0.441 350 T N -0.908 113.539 114.554 -0.179 0.000 2.952 350 T HA 0.090 4.440 4.350 -0.000 0.000 0.305 350 T C -0.423 174.179 174.700 -0.164 0.000 1.064 350 T CA -0.661 61.344 62.100 -0.158 0.000 1.008 350 T CB 2.524 71.294 68.868 -0.164 0.000 1.078 350 T HN 0.039 nan 8.240 nan 0.000 0.459 351 E N 2.901 123.030 120.200 -0.119 0.000 2.905 351 E HA -0.049 4.301 4.350 -0.000 0.000 0.240 351 E C -0.364 176.176 176.600 -0.099 0.000 0.990 351 E CA 0.210 56.552 56.400 -0.096 0.000 0.954 351 E CB 0.161 29.818 29.700 -0.072 0.000 0.908 351 E HN 0.438 nan 8.360 nan 0.000 0.532 352 I N 6.242 126.755 120.570 -0.095 0.000 2.406 352 I HA 0.073 4.243 4.170 -0.000 0.000 0.293 352 I C 0.455 176.551 176.117 -0.034 0.000 1.101 352 I CA 0.330 61.589 61.300 -0.069 0.000 1.334 352 I CB 0.091 38.064 38.000 -0.045 0.000 1.421 352 I HN 0.336 nan 8.210 nan 0.000 0.513 353 K N 7.920 128.303 120.400 -0.028 0.000 2.513 353 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 353 K C -1.243 175.353 176.600 -0.007 0.000 0.939 353 K CA -0.844 55.433 56.287 -0.017 0.000 0.793 353 K CB 2.226 34.710 32.500 -0.026 0.000 1.241 353 K HN 0.546 nan 8.250 nan 0.000 0.431 354 R N 3.244 123.744 120.500 0.001 0.000 2.476 354 R HA 0.252 4.592 4.340 -0.000 0.000 0.305 354 R C -1.481 174.822 176.300 0.004 0.000 0.965 354 R CA -0.492 55.612 56.100 0.006 0.000 0.867 354 R CB 1.611 31.920 30.300 0.015 0.000 1.176 354 R HN 0.645 nan 8.270 nan 0.000 0.447 355 E N 2.975 123.177 120.200 0.004 0.000 2.182 355 E HA 0.416 4.766 4.350 -0.000 0.000 0.258 355 E C 0.092 176.695 176.600 0.005 0.000 0.879 355 E CA 0.651 57.053 56.400 0.003 0.000 0.754 355 E CB 1.723 31.423 29.700 -0.000 0.000 1.162 355 E HN 0.905 nan 8.360 nan 0.000 0.419 356 G N 4.191 112.995 108.800 0.006 0.000 2.556 356 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.283 356 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.283 356 G C 0.312 175.218 174.900 0.009 0.000 1.177 356 G CA 0.108 45.211 45.100 0.006 0.000 0.978 356 G HN 0.558 nan 8.290 nan 0.000 0.554 357 N N 0.587 119.293 118.700 0.010 0.000 2.320 357 N HA 0.295 5.035 4.740 -0.000 0.000 0.237 357 N C -0.125 175.394 175.510 0.015 0.000 1.129 357 N CA 0.109 53.166 53.050 0.013 0.000 0.854 357 N CB 0.570 39.061 38.487 0.007 0.000 1.083 357 N HN 0.493 nan 8.380 nan 0.000 0.504 358 L N 1.256 122.487 121.223 0.014 0.000 2.280 358 L HA 0.520 4.860 4.340 -0.000 0.000 0.287 358 L C -1.062 175.815 176.870 0.012 0.000 1.023 358 L CA -0.632 54.216 54.840 0.013 0.000 0.819 358 L CB 0.700 42.766 42.059 0.011 0.000 1.212 358 L HN -0.142 nan 8.230 nan 0.000 0.420 359 I N 4.951 125.531 120.570 0.016 0.000 2.378 359 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 359 I C -0.068 176.052 176.117 0.005 0.000 0.992 359 I CA -0.089 61.220 61.300 0.016 0.000 1.154 359 I CB 1.342 39.363 38.000 0.035 0.000 1.315 359 I HN 0.553 nan 8.210 nan 0.000 0.448 360 C N 8.272 127.563 119.300 -0.015 0.000 2.662 360 C HA 0.209 4.669 4.460 -0.000 0.000 0.420 360 C C -1.810 173.146 174.990 -0.057 0.000 1.314 360 C CA -0.695 58.296 59.018 -0.045 0.000 1.963 360 C CB -0.485 27.220 27.740 -0.059 0.000 2.686 360 C HN 0.547 nan 8.230 nan 0.000 0.609 361 P HA 0.131 nan 4.420 nan 0.000 0.260 361 P C -0.745 176.459 177.300 -0.160 0.000 1.185 361 P CA 0.471 63.458 63.100 -0.188 0.000 0.763 361 P CB 0.316 31.671 31.700 -0.575 0.000 0.776 362 I N 3.987 124.557 120.570 -0.001 0.000 2.509 362 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 362 I C -1.591 174.546 176.117 0.034 0.000 1.020 362 I CA -1.371 59.881 61.300 -0.079 0.000 1.088 362 I CB 1.890 39.785 38.000 -0.175 0.000 1.267 362 I HN 0.089 nan 8.210 nan 0.000 0.430 363 L N 7.676 128.860 121.223 -0.065 0.000 2.287 363 L HA 0.607 4.947 4.340 -0.000 0.000 0.287 363 L C -1.759 175.055 176.870 -0.094 0.000 1.022 363 L CA 0.067 54.930 54.840 0.039 0.000 0.814 363 L CB 0.753 42.842 42.059 0.050 0.000 1.217 363 L HN 0.590 nan 8.230 nan 0.000 0.420 364 F N 3.953 123.927 119.950 0.039 0.000 2.404 364 F HA 0.377 4.903 4.527 -0.000 0.000 0.354 364 F C 0.466 176.264 175.800 -0.003 0.000 1.122 364 F CA -0.294 57.712 58.000 0.010 0.000 1.080 364 F CB 1.287 40.285 39.000 -0.002 0.000 1.131 364 F HN 0.533 nan 8.300 nan 0.000 0.471 365 D N 2.544 123.063 120.400 0.199 0.000 2.385 365 D HA 0.252 4.892 4.640 -0.000 0.000 0.254 365 D C -0.483 175.878 176.300 0.102 0.000 1.053 365 D CA -0.448 53.616 54.000 0.106 0.000 0.992 365 D CB 1.134 41.969 40.800 0.058 0.000 1.145 365 D HN 0.452 nan 8.370 nan 0.000 0.523 366 K N -0.109 120.321 120.400 0.050 0.000 3.490 366 K HA -0.125 4.195 4.320 -0.000 0.000 0.273 366 K C -0.698 175.912 176.600 0.017 0.000 0.916 366 K CA 0.048 56.352 56.287 0.030 0.000 0.718 366 K CB -1.355 31.165 32.500 0.033 0.000 1.477 366 K HN 0.129 nan 8.250 nan 0.000 0.452 367 V N 1.146 121.055 119.914 -0.008 0.000 2.481 367 V HA 0.248 4.368 4.120 -0.000 0.000 0.286 367 V C 0.984 177.036 176.094 -0.070 0.000 1.042 367 V CA -0.234 62.029 62.300 -0.061 0.000 0.928 367 V CB 1.717 33.482 31.823 -0.097 0.000 0.986 367 V HN 0.540 nan 8.190 nan 0.000 0.462 368 T N -0.242 114.272 114.554 -0.067 0.000 2.948 368 T HA 0.272 4.622 4.350 -0.000 0.000 0.285 368 T C 1.018 175.687 174.700 -0.052 0.000 1.019 368 T CA 0.150 62.225 62.100 -0.041 0.000 1.013 368 T CB 1.450 70.317 68.868 -0.002 0.000 1.117 368 T HN 0.770 nan 8.240 nan 0.000 0.533 369 T N -2.357 112.204 114.554 0.011 0.000 3.227 369 T HA 0.020 4.369 4.350 -0.000 0.000 0.257 369 T C 0.891 175.797 174.700 0.343 0.000 1.162 369 T CA 0.764 62.948 62.100 0.140 0.000 1.051 369 T CB -0.502 68.556 68.868 0.316 0.000 0.953 369 T HN 0.690 nan 8.240 nan 0.000 0.535 370 D N 0.290 120.787 120.400 0.163 0.000 2.367 370 D HA 0.171 4.811 4.640 -0.000 0.000 0.207 370 D C 0.396 176.764 176.300 0.114 0.000 1.034 370 D CA 0.004 54.091 54.000 0.145 0.000 0.861 370 D CB -0.059 40.786 40.800 0.075 0.000 0.943 370 D HN 0.443 nan 8.370 nan 0.000 0.515 371 M N 0.132 119.771 119.600 0.065 0.000 2.318 371 M HA 0.364 4.843 4.480 -0.000 0.000 0.347 371 M C 1.379 177.715 176.300 0.061 0.000 1.175 371 M CA -0.553 54.749 55.300 0.004 0.000 1.075 371 M CB 1.900 34.437 32.600 -0.105 0.000 1.614 371 M HN -0.259 nan 8.290 nan 0.000 0.456 372 R N 0.791 121.323 120.500 0.053 0.000 2.096 372 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 372 R C 1.846 178.184 176.300 0.063 0.000 1.139 372 R CA 1.376 57.540 56.100 0.106 0.000 0.952 372 R CB -0.589 29.734 30.300 0.039 0.000 0.854 372 R HN 0.548 nan 8.270 nan 0.000 0.436 373 L N 0.870 122.055 121.223 -0.064 0.000 2.351 373 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 373 L C 2.088 178.874 176.870 -0.139 0.000 1.127 373 L CA 1.627 56.403 54.840 -0.107 0.000 0.786 373 L CB -0.375 41.554 42.059 -0.217 0.000 0.914 373 L HN 0.178 nan 8.230 nan 0.000 0.443 374 A N -2.030 120.655 122.820 -0.224 0.000 2.066 374 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 374 A C 1.617 178.770 177.584 -0.719 0.000 1.157 374 A CA 1.554 53.269 52.037 -0.538 0.000 0.670 374 A CB -0.637 17.927 19.000 -0.727 0.000 0.804 374 A HN 0.671 nan 8.150 nan 0.000 0.453 375 W N -0.630 120.701 121.300 0.052 0.000 3.471 375 W HA 0.269 4.929 4.660 -0.000 0.000 0.230 375 W C 0.365 176.990 176.519 0.176 0.000 1.105 375 W CA -0.369 57.041 57.345 0.108 0.000 1.631 375 W CB 0.129 29.645 29.460 0.093 0.000 0.848 375 W HN 0.025 nan 8.180 nan 0.000 0.766 376 E N 2.276 122.695 120.200 0.366 0.000 2.392 376 E HA 0.024 4.373 4.350 -0.000 0.000 0.264 376 E C -0.195 176.549 176.600 0.240 0.000 1.024 376 E CA -0.065 56.540 56.400 0.342 0.000 0.903 376 E CB 0.815 30.707 29.700 0.320 0.000 0.963 376 E HN 0.022 nan 8.360 nan 0.000 0.432 377 E N 4.475 124.799 120.200 0.206 0.000 2.070 377 E HA 0.046 4.395 4.350 -0.000 0.000 0.282 377 E C -1.884 174.898 176.600 0.302 0.000 1.104 377 E CA -1.771 54.695 56.400 0.110 0.000 0.876 377 E CB 0.647 30.287 29.700 -0.100 0.000 1.055 377 E HN 0.226 nan 8.360 nan 0.000 0.401 378 P HA -0.038 nan 4.420 nan 0.000 0.216 378 P C -0.206 177.363 177.300 0.449 0.000 1.153 378 P CA 0.343 63.643 63.100 0.334 0.000 0.844 378 P CB 0.082 31.873 31.700 0.152 0.000 0.787 379 F N -1.000 119.021 119.950 0.118 0.000 3.039 379 F HA -0.097 4.430 4.527 -0.000 0.000 0.287 379 F C 0.626 176.485 175.800 0.097 0.000 0.956 379 F CA 0.972 59.034 58.000 0.103 0.000 0.971 379 F CB -1.459 37.630 39.000 0.147 0.000 0.943 379 F HN 0.070 nan 8.300 nan 0.000 0.766 380 G N -0.210 108.634 108.800 0.073 0.000 2.660 380 G HA2 0.627 4.587 3.960 -0.000 0.000 0.290 380 G HA3 0.627 4.587 3.960 -0.000 0.000 0.290 380 G C -3.075 171.854 174.900 0.047 0.000 1.432 380 G CA -0.848 44.287 45.100 0.058 0.000 0.807 380 G HN -0.133 nan 8.290 nan 0.000 0.485 381 P HA 0.286 nan 4.420 nan 0.000 0.226 381 P C -0.644 176.843 177.300 0.313 0.000 1.783 381 P CA -0.067 63.184 63.100 0.251 0.000 0.980 381 P CB 0.251 32.093 31.700 0.236 0.000 1.967 382 V N 3.317 123.342 119.914 0.184 0.000 2.447 382 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 382 V C -0.175 175.977 176.094 0.096 0.000 1.021 382 V CA -0.780 61.647 62.300 0.211 0.000 0.850 382 V CB 2.191 34.143 31.823 0.215 0.000 1.005 382 V HN 0.129 nan 8.190 nan 0.000 0.426 383 L N 9.198 130.489 121.223 0.113 0.000 2.276 383 L HA 0.694 5.034 4.340 -0.000 0.000 0.286 383 L C -2.311 174.615 176.870 0.094 0.000 1.024 383 L CA -1.641 53.188 54.840 -0.018 0.000 0.826 383 L CB 1.658 43.623 42.059 -0.157 0.000 1.211 383 L HN 0.382 nan 8.230 nan 0.000 0.422 384 P HA 0.278 nan 4.420 nan 0.000 0.282 384 P C -1.152 176.150 177.300 0.003 0.000 1.249 384 P CA -0.390 62.737 63.100 0.046 0.000 0.806 384 P CB 1.731 33.398 31.700 -0.054 0.000 0.984 385 I N 3.688 124.269 120.570 0.019 0.000 2.436 385 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 385 I C 0.385 176.485 176.117 -0.029 0.000 1.010 385 I CA -0.897 60.399 61.300 -0.007 0.000 1.098 385 I CB 1.414 39.423 38.000 0.014 0.000 1.266 385 I HN 0.279 nan 8.210 nan 0.000 0.434 386 I N 5.889 126.429 120.570 -0.050 0.000 2.418 386 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 386 I C 0.030 176.125 176.117 -0.036 0.000 1.008 386 I CA -0.754 60.511 61.300 -0.059 0.000 1.104 386 I CB 1.647 39.584 38.000 -0.106 0.000 1.264 386 I HN 0.378 nan 8.210 nan 0.000 0.438 387 R N 5.309 125.796 120.500 -0.022 0.000 2.234 387 R HA 0.490 4.830 4.340 -0.000 0.000 0.324 387 R C -0.451 175.845 176.300 -0.005 0.000 1.054 387 R CA -0.425 55.670 56.100 -0.010 0.000 0.912 387 R CB 1.240 31.538 30.300 -0.003 0.000 1.030 387 R HN 0.530 nan 8.270 nan 0.000 0.455 388 V N -0.592 119.322 119.914 -0.000 0.000 2.994 388 V HA 0.557 4.677 4.120 -0.000 0.000 0.318 388 V C 0.783 176.884 176.094 0.011 0.000 1.085 388 V CA -0.615 61.689 62.300 0.007 0.000 0.998 388 V CB 1.994 33.822 31.823 0.009 0.000 1.063 388 V HN 0.874 nan 8.190 nan 0.000 0.447 389 T N -1.687 112.876 114.554 0.015 0.000 3.129 389 T HA 0.477 4.827 4.350 -0.000 0.000 0.267 389 T C 0.361 175.072 174.700 0.018 0.000 1.018 389 T CA 0.410 62.519 62.100 0.016 0.000 0.903 389 T CB -0.740 68.137 68.868 0.015 0.000 1.067 389 T HN 1.807 nan 8.240 nan 0.000 0.549 390 S N -1.065 114.646 115.700 0.020 0.000 2.565 390 S HA 0.444 4.913 4.470 -0.000 0.000 0.274 390 S C 0.501 175.115 174.600 0.023 0.000 1.144 390 S CA -0.398 57.814 58.200 0.021 0.000 0.849 390 S CB 1.140 64.353 63.200 0.021 0.000 1.103 390 S HN -0.107 nan 8.310 nan 0.000 0.455 391 V N 1.717 121.645 119.914 0.023 0.000 2.287 391 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 391 V C 2.543 178.651 176.094 0.023 0.000 1.053 391 V CA 2.636 64.950 62.300 0.023 0.000 1.027 391 V CB -1.315 30.521 31.823 0.022 0.000 0.646 391 V HN 0.957 nan 8.190 nan 0.000 0.447 392 E N 0.164 120.377 120.200 0.023 0.000 2.086 392 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 392 E C 2.188 178.805 176.600 0.029 0.000 1.012 392 E CA 1.959 58.374 56.400 0.024 0.000 0.812 392 E CB -0.339 29.375 29.700 0.023 0.000 0.743 392 E HN 0.721 nan 8.360 nan 0.000 0.453 393 E N -0.112 120.105 120.200 0.029 0.000 2.031 393 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 393 E C 2.062 178.684 176.600 0.037 0.000 0.994 393 E CA 1.037 57.458 56.400 0.035 0.000 0.800 393 E CB -0.170 29.548 29.700 0.030 0.000 0.752 393 E HN 0.266 nan 8.360 nan 0.000 0.447 394 A N 1.001 123.838 122.820 0.029 0.000 1.948 394 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 394 A C 2.138 179.742 177.584 0.034 0.000 1.177 394 A CA 1.507 53.559 52.037 0.026 0.000 0.636 394 A CB -0.668 18.346 19.000 0.023 0.000 0.815 394 A HN 0.347 nan 8.150 nan 0.000 0.449 395 I N -1.140 119.450 120.570 0.033 0.000 2.252 395 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 395 I C 2.552 178.700 176.117 0.051 0.000 1.102 395 I CA 1.621 62.942 61.300 0.035 0.000 1.385 395 I CB -0.309 37.706 38.000 0.025 0.000 1.064 395 I HN 0.515 nan 8.210 nan 0.000 0.414 396 E N 1.289 121.523 120.200 0.056 0.000 2.047 396 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 396 E C 2.218 178.889 176.600 0.119 0.000 0.987 396 E CA 1.417 57.860 56.400 0.072 0.000 0.799 396 E CB 0.091 29.829 29.700 0.063 0.000 0.752 396 E HN 0.263 nan 8.360 nan 0.000 0.449 397 I N 0.621 121.266 120.570 0.125 0.000 2.142 397 I HA -0.268 3.901 4.170 -0.000 0.000 0.240 397 I C 2.585 178.825 176.117 0.204 0.000 1.078 397 I CA 1.169 62.583 61.300 0.189 0.000 1.343 397 I CB -0.780 37.258 38.000 0.064 0.000 1.046 397 I HN 0.064 nan 8.210 nan 0.000 0.405 398 S N 0.643 116.410 115.700 0.110 0.000 2.368 398 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 398 S C 1.896 176.587 174.600 0.152 0.000 1.044 398 S CA 2.003 60.267 58.200 0.106 0.000 1.062 398 S CB -0.373 62.865 63.200 0.062 0.000 0.931 398 S HN 0.463 nan 8.310 nan 0.000 0.440 399 N N 0.801 119.575 118.700 0.123 0.000 2.512 399 N HA 0.003 4.743 4.740 -0.000 0.000 0.183 399 N C 1.425 177.006 175.510 0.118 0.000 1.073 399 N CA 0.509 53.621 53.050 0.102 0.000 0.911 399 N CB -0.254 38.269 38.487 0.061 0.000 0.964 399 N HN 0.518 nan 8.380 nan 0.000 0.447 400 K N 0.671 121.187 120.400 0.192 0.000 2.365 400 K HA 0.044 4.364 4.320 -0.000 0.000 0.199 400 K C 0.646 177.298 176.600 0.087 0.000 1.045 400 K CA 0.062 56.420 56.287 0.119 0.000 0.962 400 K CB 0.081 32.684 32.500 0.172 0.000 0.759 400 K HN -0.034 nan 8.250 nan 0.000 0.469 401 S N 1.143 117.044 115.700 0.336 0.000 2.573 401 S HA -0.048 4.422 4.470 -0.000 0.000 0.277 401 S C 1.001 175.658 174.600 0.094 0.000 1.346 401 S CA -0.278 58.129 58.200 0.345 0.000 1.034 401 S CB 0.820 64.279 63.200 0.432 0.000 0.879 401 S HN 0.444 nan 8.310 nan 0.000 0.528 402 E N 2.762 122.940 120.200 -0.037 0.000 2.478 402 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 402 E C -0.664 175.786 176.600 -0.251 0.000 1.045 402 E CA 0.262 56.539 56.400 -0.204 0.000 0.868 402 E CB -0.101 29.397 29.700 -0.337 0.000 0.885 402 E HN 0.706 nan 8.360 nan 0.000 0.505 403 Y N 0.171 120.519 120.300 0.079 0.000 2.403 403 Y HA 0.547 5.097 4.550 -0.000 0.000 0.323 403 Y C 1.105 177.036 175.900 0.052 0.000 1.226 403 Y CA -0.094 58.046 58.100 0.066 0.000 1.235 403 Y CB 2.110 40.624 38.460 0.091 0.000 1.248 403 Y HN 0.013 nan 8.280 nan 0.000 0.489 404 G N 1.724 110.643 108.800 0.198 0.000 4.775 404 G HA2 0.238 4.198 3.960 -0.000 0.000 0.222 404 G HA3 0.238 4.198 3.960 -0.000 0.000 0.222 404 G C -0.403 174.526 174.900 0.049 0.000 0.974 404 G CA -0.203 44.956 45.100 0.099 0.000 0.614 404 G HN 0.557 nan 8.290 nan 0.000 0.427 405 L N -0.145 121.114 121.223 0.061 0.000 2.115 405 L HA 0.527 4.867 4.340 -0.000 0.000 0.200 405 L C 1.094 177.966 176.870 0.003 0.000 1.094 405 L CA 1.760 56.598 54.840 -0.003 0.000 0.769 405 L CB -0.194 41.884 42.059 0.032 0.000 0.931 405 L HN 0.396 nan 8.230 nan 0.000 0.455 406 Q N -1.854 117.978 119.800 0.055 0.000 2.615 406 Q HA 0.721 5.061 4.340 -0.000 0.000 0.298 406 Q C -1.578 174.463 176.000 0.068 0.000 1.023 406 Q CA -0.626 55.224 55.803 0.078 0.000 0.768 406 Q CB 2.284 31.115 28.738 0.155 0.000 1.500 406 Q HN 0.306 nan 8.270 nan 0.000 0.441 407 A N 0.393 123.254 122.820 0.068 0.000 2.594 407 A HA 0.817 5.137 4.320 -0.000 0.000 0.291 407 A C -1.408 176.199 177.584 0.039 0.000 1.105 407 A CA -0.541 51.522 52.037 0.044 0.000 0.694 407 A CB 2.153 21.159 19.000 0.011 0.000 1.291 407 A HN 0.440 nan 8.150 nan 0.000 0.410 408 S N -0.079 115.637 115.700 0.028 0.000 2.557 408 S HA 0.700 5.170 4.470 -0.000 0.000 0.291 408 S C -1.163 173.376 174.600 -0.101 0.000 1.116 408 S CA -0.254 57.913 58.200 -0.055 0.000 0.992 408 S CB 1.043 64.304 63.200 0.103 0.000 1.028 408 S HN 0.496 nan 8.310 nan 0.000 0.484 409 I N 2.822 123.197 120.570 -0.326 0.000 2.465 409 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 409 I C -1.266 174.579 176.117 -0.452 0.000 1.014 409 I CA -0.317 60.847 61.300 -0.226 0.000 1.093 409 I CB 0.998 38.871 38.000 -0.210 0.000 1.267 409 I HN 0.468 nan 8.210 nan 0.000 0.431 410 F N 4.459 124.390 119.950 -0.031 0.000 2.403 410 F HA 0.744 5.271 4.527 -0.000 0.000 0.355 410 F C 0.419 176.223 175.800 0.005 0.000 1.119 410 F CA -0.461 57.536 58.000 -0.005 0.000 1.007 410 F CB 1.923 40.929 39.000 0.010 0.000 1.194 410 F HN 0.446 nan 8.300 nan 0.000 0.443 411 T N 1.169 115.798 114.554 0.125 0.000 2.686 411 T HA 0.249 4.599 4.350 -0.000 0.000 0.308 411 T C -0.504 174.291 174.700 0.157 0.000 1.667 411 T CA -0.653 61.517 62.100 0.117 0.000 0.987 411 T CB 1.291 70.198 68.868 0.064 0.000 1.652 411 T HN 0.445 nan 8.240 nan 0.000 0.496 412 N N 0.926 119.730 118.700 0.174 0.000 2.184 412 N HA 0.140 4.880 4.740 -0.000 0.000 0.206 412 N C -0.646 175.028 175.510 0.274 0.000 1.151 412 N CA -0.051 53.142 53.050 0.238 0.000 0.878 412 N CB 0.526 39.104 38.487 0.152 0.000 1.014 412 N HN 0.581 nan 8.380 nan 0.000 0.512 413 D N 0.408 120.933 120.400 0.209 0.000 2.494 413 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 413 D C 0.715 177.154 176.300 0.231 0.000 1.153 413 D CA -0.515 53.598 54.000 0.189 0.000 0.954 413 D CB -0.091 40.776 40.800 0.111 0.000 1.034 413 D HN -0.129 nan 8.370 nan 0.000 0.518 414 F N 2.767 122.755 119.950 0.063 0.000 2.102 414 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 414 F C -0.559 175.328 175.800 0.145 0.000 1.105 414 F CA 0.501 58.563 58.000 0.103 0.000 1.239 414 F CB -1.400 37.663 39.000 0.106 0.000 0.991 414 F HN 0.395 nan 8.300 nan 0.000 0.474 415 P HA -0.194 nan 4.420 nan 0.000 0.218 415 P C 1.580 178.965 177.300 0.141 0.000 1.146 415 P CA 1.649 64.845 63.100 0.159 0.000 0.813 415 P CB -0.123 31.633 31.700 0.094 0.000 0.778 416 R N -0.582 119.987 120.500 0.114 0.000 2.100 416 R HA 0.058 4.398 4.340 -0.000 0.000 0.220 416 R C 2.094 178.416 176.300 0.037 0.000 1.091 416 R CA 1.059 57.201 56.100 0.070 0.000 0.986 416 R CB -0.595 29.739 30.300 0.057 0.000 0.888 416 R HN 0.049 nan 8.270 nan 0.000 0.444 417 A N 0.581 123.394 122.820 -0.011 0.000 1.883 417 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 417 A C 1.923 179.434 177.584 -0.122 0.000 1.186 417 A CA 1.264 53.215 52.037 -0.143 0.000 0.624 417 A CB -0.812 17.960 19.000 -0.380 0.000 0.822 417 A HN 0.371 nan 8.150 nan 0.000 0.444 418 F N 0.466 120.334 119.950 -0.137 0.000 2.095 418 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 418 F C 2.629 178.393 175.800 -0.060 0.000 1.104 418 F CA 1.536 59.481 58.000 -0.093 0.000 1.232 418 F CB -0.709 38.262 39.000 -0.047 0.000 0.987 418 F HN 0.284 nan 8.300 nan 0.000 0.475 419 G N 0.165 109.062 108.800 0.162 0.000 2.446 419 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.217 419 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.217 419 G C 1.758 176.677 174.900 0.032 0.000 1.168 419 G CA 1.297 46.450 45.100 0.087 0.000 0.771 419 G HN 0.392 nan 8.290 nan 0.000 0.551 420 I N 1.378 121.948 120.570 0.001 0.000 2.179 420 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 420 I C 3.310 179.396 176.117 -0.053 0.000 1.088 420 I CA 0.940 62.225 61.300 -0.024 0.000 1.357 420 I CB -0.321 37.656 38.000 -0.039 0.000 1.051 420 I HN 0.244 nan 8.210 nan 0.000 0.409 421 A N 0.602 123.357 122.820 -0.108 0.000 1.978 421 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 421 A C 2.179 179.706 177.584 -0.096 0.000 1.170 421 A CA 1.744 53.688 52.037 -0.156 0.000 0.636 421 A CB -0.610 18.197 19.000 -0.320 0.000 0.810 421 A HN 0.491 nan 8.150 nan 0.000 0.448 422 E N -0.516 119.658 120.200 -0.043 0.000 2.153 422 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 422 E C 2.097 178.690 176.600 -0.011 0.000 0.988 422 E CA 1.318 57.713 56.400 -0.009 0.000 0.811 422 E CB -0.164 29.556 29.700 0.033 0.000 0.746 422 E HN 0.777 nan 8.360 nan 0.000 0.466 423 Q N 0.137 119.931 119.800 -0.010 0.000 2.354 423 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 423 Q C 0.451 176.448 176.000 -0.006 0.000 0.933 423 Q CA 0.103 55.904 55.803 -0.003 0.000 0.901 423 Q CB 0.265 29.006 28.738 0.004 0.000 1.007 423 Q HN 0.229 nan 8.270 nan 0.000 0.495 424 L N 2.339 123.551 121.223 -0.018 0.000 2.418 424 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 424 L C 0.101 176.964 176.870 -0.011 0.000 1.135 424 L CA 0.129 54.962 54.840 -0.012 0.000 0.870 424 L CB 0.403 42.447 42.059 -0.026 0.000 1.154 424 L HN 0.071 nan 8.230 nan 0.000 0.462 425 E N 3.792 123.995 120.200 0.005 0.000 1.972 425 E HA 0.183 4.533 4.350 -0.000 0.000 0.292 425 E C -0.422 176.180 176.600 0.003 0.000 1.193 425 E CA -0.225 56.177 56.400 0.002 0.000 1.228 425 E CB 0.174 29.881 29.700 0.011 0.000 1.167 425 E HN 0.452 nan 8.360 nan 0.000 0.479 426 V N -2.731 117.174 119.914 -0.015 0.000 3.156 426 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 426 V C 0.957 177.019 176.094 -0.053 0.000 1.234 426 V CA -0.580 61.708 62.300 -0.021 0.000 1.065 426 V CB 1.224 33.042 31.823 -0.008 0.000 1.088 426 V HN 0.252 nan 8.190 nan 0.000 0.451 427 G N -0.365 108.391 108.800 -0.072 0.000 2.441 427 G HA2 0.361 4.321 3.960 -0.000 0.000 0.212 427 G HA3 0.361 4.321 3.960 -0.000 0.000 0.212 427 G C 0.475 175.314 174.900 -0.102 0.000 1.164 427 G CA 0.973 46.009 45.100 -0.107 0.000 0.811 427 G HN 0.827 nan 8.290 nan 0.000 0.535 428 T N -0.201 114.312 114.554 -0.068 0.000 2.893 428 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 428 T C -1.278 173.374 174.700 -0.079 0.000 1.027 428 T CA -0.339 61.707 62.100 -0.091 0.000 0.988 428 T CB 2.833 71.688 68.868 -0.023 0.000 1.043 428 T HN -0.074 nan 8.240 nan 0.000 0.461 429 V N 3.330 123.123 119.914 -0.202 0.000 2.444 429 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 429 V C -0.963 174.949 176.094 -0.303 0.000 1.022 429 V CA -0.845 61.344 62.300 -0.185 0.000 0.850 429 V CB 1.269 32.949 31.823 -0.238 0.000 0.992 429 V HN 0.873 nan 8.190 nan 0.000 0.426 430 H N 4.315 123.279 119.070 -0.177 0.000 2.488 430 H HA 0.578 5.134 4.556 -0.000 0.000 0.322 430 H C -0.195 174.938 175.328 -0.325 0.000 1.078 430 H CA -0.307 55.627 56.048 -0.191 0.000 1.260 430 H CB 1.265 30.960 29.762 -0.112 0.000 1.425 430 H HN 0.512 nan 8.280 nan 0.000 0.471 431 I N 3.307 123.721 120.570 -0.260 0.000 2.331 431 I HA 0.058 4.228 4.170 -0.000 0.000 0.292 431 I C -0.046 175.873 176.117 -0.331 0.000 0.998 431 I CA -0.615 60.437 61.300 -0.414 0.000 1.267 431 I CB 0.716 38.356 38.000 -0.599 0.000 1.386 431 I HN 0.744 nan 8.210 nan 0.000 0.476 432 N N 4.704 123.054 118.700 -0.583 0.000 2.714 432 N HA -0.221 4.518 4.740 -0.000 0.000 0.252 432 N C -0.883 174.544 175.510 -0.138 0.000 1.014 432 N CA 0.824 53.645 53.050 -0.381 0.000 0.735 432 N CB -1.055 37.454 38.487 0.036 0.000 0.924 432 N HN 0.669 nan 8.380 nan 0.000 0.540 433 N N -0.251 118.279 118.700 -0.283 0.000 2.636 433 N HA 0.111 4.851 4.740 -0.000 0.000 0.261 433 N C -0.662 174.870 175.510 0.037 0.000 1.195 433 N CA -0.655 52.408 53.050 0.021 0.000 0.902 433 N CB 1.659 40.187 38.487 0.068 0.000 1.627 433 N HN 0.252 nan 8.380 nan 0.000 0.491 434 K N -0.635 119.827 120.400 0.104 0.000 2.258 434 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 434 K C 0.254 176.737 176.600 -0.196 0.000 1.007 434 K CA -0.350 55.974 56.287 0.061 0.000 0.941 434 K CB 0.118 32.644 32.500 0.044 0.000 0.966 434 K HN 0.479 nan 8.250 nan 0.000 0.480 435 T N 0.297 114.745 114.554 -0.176 0.000 2.918 435 T HA 0.175 4.525 4.350 -0.000 0.000 0.302 435 T C -0.286 174.219 174.700 -0.325 0.000 1.045 435 T CA -0.549 61.346 62.100 -0.342 0.000 1.114 435 T CB 0.473 69.307 68.868 -0.056 0.000 0.965 435 T HN 0.811 nan 8.240 nan 0.000 0.540 436 Q N 0.429 119.998 119.800 -0.384 0.000 2.647 436 Q HA 0.352 4.692 4.340 -0.000 0.000 0.283 436 Q C 0.253 176.259 176.000 0.010 0.000 0.943 436 Q CA -1.219 54.490 55.803 -0.156 0.000 0.813 436 Q CB 1.196 29.828 28.738 -0.176 0.000 1.477 436 Q HN 0.543 nan 8.270 nan 0.000 0.393 437 R N 0.772 121.210 120.500 -0.104 0.000 2.280 437 R HA 0.065 4.404 4.340 -0.000 0.000 0.207 437 R C 0.408 176.662 176.300 -0.077 0.000 1.043 437 R CA 0.892 56.857 56.100 -0.225 0.000 1.006 437 R CB -0.558 29.288 30.300 -0.758 0.000 0.885 437 R HN 0.892 nan 8.270 nan 0.000 0.467 438 G N 1.807 110.573 108.800 -0.058 0.000 2.924 438 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.330 438 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.330 438 G C -0.284 174.500 174.900 -0.193 0.000 0.207 438 G CA 1.340 46.405 45.100 -0.059 0.000 1.226 438 G HN 0.376 nan 8.290 nan 0.000 0.313 439 T N 1.918 116.276 114.554 -0.327 0.000 1.884 439 T HA -0.152 4.198 4.350 -0.000 0.000 0.603 439 T C 0.948 175.358 174.700 -0.484 0.000 0.914 439 T CA 0.547 62.313 62.100 -0.557 0.000 3.205 439 T CB -0.473 67.780 68.868 -1.024 0.000 1.886 439 T HN 0.774 nan 8.240 nan 0.000 0.439 440 D N 2.200 122.385 120.400 -0.357 0.000 2.351 440 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 440 D C 1.929 178.137 176.300 -0.154 0.000 0.968 440 D CA 1.079 54.935 54.000 -0.241 0.000 0.899 440 D CB -0.006 40.650 40.800 -0.239 0.000 0.907 440 D HN 0.820 nan 8.370 nan 0.000 0.514 441 N N 0.377 118.925 118.700 -0.253 0.000 2.446 441 N HA -0.130 4.610 4.740 -0.000 0.000 0.179 441 N C 0.829 176.565 175.510 0.378 0.000 1.054 441 N CA 0.043 53.093 53.050 0.000 0.000 0.905 441 N CB -0.475 37.970 38.487 -0.069 0.000 0.973 441 N HN 0.198 nan 8.380 nan 0.000 0.448 442 F N 2.438 122.450 119.950 0.102 0.000 2.450 442 F HA 0.224 4.751 4.527 -0.000 0.000 0.339 442 F C -1.489 174.394 175.800 0.137 0.000 1.146 442 F CA -2.185 55.896 58.000 0.136 0.000 1.267 442 F CB 0.488 39.525 39.000 0.061 0.000 1.178 442 F HN -0.141 nan 8.300 nan 0.000 0.585 443 P HA 0.038 nan 4.420 nan 0.000 0.275 443 P C -1.165 176.140 177.300 0.007 0.000 1.228 443 P CA 0.069 62.958 63.100 -0.353 0.000 0.786 443 P CB 0.930 32.176 31.700 -0.756 0.000 0.927 444 F N 5.178 125.031 119.950 -0.160 0.000 2.612 444 F HA 0.556 5.083 4.527 -0.000 0.000 0.332 444 F C -1.150 174.613 175.800 -0.062 0.000 1.167 444 F CA -0.827 57.138 58.000 -0.058 0.000 0.970 444 F CB 0.758 39.752 39.000 -0.011 0.000 1.234 444 F HN 0.255 nan 8.300 nan 0.000 0.453 445 L N 3.315 124.189 121.223 -0.583 0.000 2.622 445 L HA 1.082 5.422 4.340 -0.000 0.000 0.258 445 L C -1.121 175.498 176.870 -0.419 0.000 0.996 445 L CA -1.028 53.527 54.840 -0.476 0.000 0.858 445 L CB 1.990 43.904 42.059 -0.243 0.000 1.449 445 L HN 0.690 nan 8.230 nan 0.000 0.411 446 G N 0.080 108.709 108.800 -0.285 0.000 2.481 446 G HA2 0.797 4.757 3.960 -0.000 0.000 0.315 446 G HA3 0.797 4.757 3.960 -0.000 0.000 0.315 446 G C -1.014 173.836 174.900 -0.083 0.000 1.231 446 G CA -0.287 44.715 45.100 -0.162 0.000 0.968 446 G HN 1.029 nan 8.290 nan 0.000 0.482 447 A N 0.933 123.727 122.820 -0.043 0.000 2.248 447 A HA 0.848 5.168 4.320 -0.000 0.000 0.316 447 A C 0.947 178.525 177.584 -0.010 0.000 1.101 447 A CA 0.092 52.113 52.037 -0.027 0.000 0.875 447 A CB 0.438 19.426 19.000 -0.020 0.000 1.207 447 A HN 1.002 nan 8.150 nan 0.000 0.504 448 K N -1.042 119.347 120.400 -0.019 0.000 1.824 448 K HA -0.215 4.105 4.320 -0.000 0.000 0.120 448 K C 0.435 177.016 176.600 -0.033 0.000 1.268 448 K CA 1.821 58.089 56.287 -0.031 0.000 0.420 448 K CB -0.840 31.638 32.500 -0.037 0.000 0.586 448 K HN 0.550 nan 8.250 nan 0.000 0.907 449 K N 1.144 121.509 120.400 -0.059 0.000 2.505 449 K HA 0.106 4.426 4.320 -0.000 0.000 0.192 449 K C 1.277 177.907 176.600 0.050 0.000 1.025 449 K CA 0.624 56.876 56.287 -0.058 0.000 1.086 449 K CB 0.324 32.706 32.500 -0.197 0.000 0.840 449 K HN 0.288 nan 8.250 nan 0.000 0.514 450 S N 0.092 115.844 115.700 0.086 0.000 2.548 450 S HA 0.173 4.643 4.470 -0.000 0.000 0.215 450 S C 0.797 175.429 174.600 0.054 0.000 0.976 450 S CA 0.315 58.597 58.200 0.137 0.000 0.908 450 S CB 0.553 63.826 63.200 0.121 0.000 0.781 450 S HN 0.560 nan 8.310 nan 0.000 0.519 451 G N 0.006 108.822 108.800 0.027 0.000 2.324 451 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 451 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 451 G C -2.155 172.745 174.900 -0.000 0.000 1.297 451 G CA -0.130 44.978 45.100 0.013 0.000 0.853 451 G HN 0.486 nan 8.290 nan 0.000 0.535 452 A N -0.993 121.832 122.820 0.008 0.000 2.480 452 A HA 1.112 5.432 4.320 -0.000 0.000 0.289 452 A C 0.344 177.943 177.584 0.025 0.000 1.044 452 A CA 0.904 52.944 52.037 0.005 0.000 0.761 452 A CB 1.102 20.102 19.000 -0.001 0.000 1.289 452 A HN 2.908 nan 8.150 nan 0.000 0.401 453 G N 0.349 109.164 108.800 0.025 0.000 2.662 453 G HA2 0.206 4.166 3.960 -0.000 0.000 0.686 453 G HA3 0.206 4.166 3.960 -0.000 0.000 0.686 453 G C -0.857 174.068 174.900 0.042 0.000 1.271 453 G CA -0.422 44.718 45.100 0.066 0.000 0.816 453 G HN 1.326 nan 8.290 nan 0.000 0.608 454 I N 1.437 122.052 120.570 0.075 0.000 2.362 454 I HA 0.367 4.536 4.170 -0.000 0.000 0.289 454 I C 0.703 176.892 176.117 0.120 0.000 0.994 454 I CA -0.629 60.683 61.300 0.019 0.000 1.158 454 I CB 1.680 39.661 38.000 -0.032 0.000 1.315 454 I HN 0.630 nan 8.210 nan 0.000 0.451 455 Q N 3.200 123.067 119.800 0.112 0.000 2.239 455 Q HA 0.785 5.125 4.340 -0.000 0.000 0.193 455 Q C -0.137 176.029 176.000 0.277 0.000 1.004 455 Q CA -0.699 55.248 55.803 0.241 0.000 1.040 455 Q CB 1.952 30.886 28.738 0.326 0.000 1.149 455 Q HN 0.872 nan 8.270 nan 0.000 0.535 456 G N -1.236 107.748 108.800 0.307 0.000 2.885 456 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.685 456 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.685 456 G C 0.198 175.299 174.900 0.335 0.000 1.216 456 G CA -0.496 44.803 45.100 0.332 0.000 0.790 456 G HN 0.407 nan 8.290 nan 0.000 0.631 457 V N 2.633 122.678 119.914 0.219 0.000 2.230 457 V HA -0.358 3.761 4.120 -0.000 0.000 0.256 457 V C 3.070 179.273 176.094 0.182 0.000 1.064 457 V CA 3.237 65.664 62.300 0.212 0.000 1.050 457 V CB -0.742 31.271 31.823 0.317 0.000 0.666 457 V HN 0.993 nan 8.190 nan 0.000 0.457 458 K N -1.085 119.399 120.400 0.140 0.000 2.059 458 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 458 K C 2.115 178.631 176.600 -0.140 0.000 1.050 458 K CA 2.470 58.711 56.287 -0.076 0.000 0.927 458 K CB -0.357 31.982 32.500 -0.269 0.000 0.714 458 K HN 0.629 nan 8.250 nan 0.000 0.447 459 Y N 0.309 120.670 120.300 0.103 0.000 2.373 459 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 459 Y C 2.591 178.541 175.900 0.084 0.000 1.129 459 Y CA 0.897 59.051 58.100 0.090 0.000 1.226 459 Y CB -0.210 38.310 38.460 0.101 0.000 1.000 459 Y HN 0.054 nan 8.280 nan 0.000 0.549 460 S N 0.362 116.203 115.700 0.234 0.000 2.355 460 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 460 S C 2.050 176.687 174.600 0.061 0.000 1.031 460 S CA 1.359 59.647 58.200 0.148 0.000 0.993 460 S CB -0.498 62.781 63.200 0.130 0.000 0.859 460 S HN 0.370 nan 8.310 nan 0.000 0.453 461 I N 1.245 121.846 120.570 0.051 0.000 2.163 461 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 461 I C 2.680 178.800 176.117 0.006 0.000 1.085 461 I CA 1.388 62.697 61.300 0.015 0.000 1.347 461 I CB -0.396 37.612 38.000 0.014 0.000 1.044 461 I HN 0.266 nan 8.210 nan 0.000 0.408 462 E N 1.100 121.312 120.200 0.021 0.000 2.058 462 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 462 E C 2.198 178.830 176.600 0.054 0.000 0.997 462 E CA 1.818 58.236 56.400 0.030 0.000 0.801 462 E CB -0.197 29.527 29.700 0.040 0.000 0.746 462 E HN 0.457 nan 8.360 nan 0.000 0.450 463 A N 0.159 123.030 122.820 0.085 0.000 1.908 463 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 463 A C 1.944 179.535 177.584 0.012 0.000 1.181 463 A CA 1.801 53.915 52.037 0.129 0.000 0.627 463 A CB -0.412 18.713 19.000 0.209 0.000 0.818 463 A HN 0.320 nan 8.150 nan 0.000 0.445 464 M N 0.847 120.316 119.600 -0.219 0.000 2.631 464 M HA 0.096 4.576 4.480 -0.000 0.000 0.241 464 M C -0.069 176.124 176.300 -0.179 0.000 1.255 464 M CA 0.318 55.331 55.300 -0.477 0.000 0.983 464 M CB -0.257 31.954 32.600 -0.648 0.000 1.580 464 M HN 0.528 nan 8.290 nan 0.000 0.464 465 T N -4.281 110.244 114.554 -0.049 0.000 2.901 465 T HA 0.638 4.988 4.350 -0.000 0.000 0.293 465 T C -0.298 174.425 174.700 0.038 0.000 1.084 465 T CA -0.737 61.365 62.100 0.004 0.000 1.008 465 T CB 2.809 71.690 68.868 0.020 0.000 1.170 465 T HN 0.025 nan 8.240 nan 0.000 0.509 466 T N -0.552 114.028 114.554 0.042 0.000 2.678 466 T HA 0.750 5.099 4.350 -0.000 0.000 0.260 466 T C -1.295 173.427 174.700 0.038 0.000 0.932 466 T CA -0.578 61.550 62.100 0.047 0.000 1.043 466 T CB 1.523 70.420 68.868 0.048 0.000 1.413 466 T HN 0.654 nan 8.240 nan 0.000 0.568 467 V N 1.514 121.448 119.914 0.033 0.000 2.823 467 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 467 V C -1.138 174.971 176.094 0.025 0.000 1.072 467 V CA -0.766 61.550 62.300 0.027 0.000 0.937 467 V CB 2.162 33.998 31.823 0.022 0.000 1.013 467 V HN 0.878 nan 8.190 nan 0.000 0.430 468 K N 2.231 122.646 120.400 0.025 0.000 2.463 468 K HA 0.642 4.962 4.320 -0.000 0.000 0.255 468 K C -0.942 175.674 176.600 0.026 0.000 0.942 468 K CA -0.033 56.269 56.287 0.025 0.000 0.814 468 K CB 1.885 34.401 32.500 0.026 0.000 1.122 468 K HN 0.636 nan 8.250 nan 0.000 0.425 469 S N 3.460 119.174 115.700 0.023 0.000 2.478 469 S HA 0.615 5.085 4.470 -0.000 0.000 0.312 469 S C -1.245 173.378 174.600 0.038 0.000 1.094 469 S CA -0.611 57.603 58.200 0.024 0.000 1.081 469 S CB 0.826 64.031 63.200 0.009 0.000 1.007 469 S HN 0.340 nan 8.310 nan 0.000 0.475 470 V N 5.971 125.922 119.914 0.061 0.000 2.357 470 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 470 V C -0.454 175.718 176.094 0.131 0.000 1.018 470 V CA -0.594 61.767 62.300 0.102 0.000 0.841 470 V CB 1.478 33.377 31.823 0.127 0.000 0.991 470 V HN 0.736 nan 8.190 nan 0.000 0.437 471 V N 6.563 126.546 119.914 0.113 0.000 2.513 471 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 471 V C -0.464 175.728 176.094 0.163 0.000 1.035 471 V CA -0.535 61.797 62.300 0.053 0.000 0.889 471 V CB 1.403 33.224 31.823 -0.004 0.000 0.988 471 V HN 0.839 nan 8.190 nan 0.000 0.440 472 F N 0.906 120.855 119.950 -0.001 0.000 2.713 472 F HA 0.724 5.251 4.527 -0.000 0.000 0.311 472 F C -1.269 174.532 175.800 0.002 0.000 1.141 472 F CA -1.190 56.810 58.000 -0.000 0.000 0.939 472 F CB 1.431 40.431 39.000 0.000 0.000 1.325 472 F HN 0.324 nan 8.300 nan 0.000 0.453 473 D N 2.504 123.001 120.400 0.163 0.000 2.233 473 D HA 0.447 5.087 4.640 -0.000 0.000 0.240 473 D C 0.190 176.604 176.300 0.189 0.000 1.074 473 D CA -0.020 54.010 54.000 0.049 0.000 0.838 473 D CB 2.304 43.136 40.800 0.053 0.000 1.124 473 D HN 0.535 nan 8.370 nan 0.000 0.475 474 I N 2.058 122.671 120.570 0.072 0.000 2.779 474 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 474 I C 1.118 177.296 176.117 0.101 0.000 1.134 474 I CA 0.128 61.519 61.300 0.151 0.000 1.398 474 I CB 0.457 38.496 38.000 0.064 0.000 1.404 474 I HN 0.004 nan 8.210 nan 0.000 0.587 475 K N 0.000 120.458 120.400 0.097 0.000 2.780 475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 475 K CA 0.000 56.324 56.287 0.061 0.000 0.838 475 K CB 0.000 32.534 32.500 0.057 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543