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 3fyi_1_A DATA FIRST_RESID 17 DATA SEQUENCE FTRWFMSTNH KDIGVLYLFT GGLVGLISVA FTVYMRMELM APGVQFMcAE DATA SEQUENCE HLESGLVKGF FQSLWPSAVE NcTPNGHLWN VMITGHGILM MFFVVIPALF DATA SEQUENCE GGFGNYFMPL HIGAPDMAFP RMNNLSYWLY VAGTSLAVAS LFAPGGNGQL DATA SEQUENCE GSGIGWVLYP PLSTSESGYS TDLAIFAVHL SGASSILGAI NMITTFLNMR DATA SEQUENCE APGMTMHKVP LFAWSIFVTA WLILLALPVL AGAITMLLTD RNFGTTFFQP DATA SEQUENCE SGGGDPVLYQ HILWFFGHPE VYIIVLPAFG IVSHVIATFA KKPIFGYLPM DATA SEQUENCE VYAMVAIGVL GFVVWAHHMY TAGLSLTQQS YFMMATMVIA VPTGIKIFSW DATA SEQUENCE IATMWGGSIE LKTPMLWALG FLFLFTVGGV TGIVLSQASV DRYYHDTYYV DATA SEQUENCE VAHFHYVMSL GAVFGIFAGI YFWIGKMSGR QYPEWAGKLH FWMMFVGANL DATA SEQUENCE TFFPQHFLGR QGMPRRYIDY PEAFATWNFV SSLGAFLSFA SFLFFLGVIF DATA SEQUENCE YTLTRGARVT ANNYWNEHAD TLEWTLTSPP PEHTF 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 17 F HA 0.000 nan 4.527 nan 0.000 0.279 17 F C 0.000 175.971 175.800 0.286 0.000 0.967 17 F CA 0.000 58.135 58.000 0.225 0.000 1.383 17 F CB 0.000 39.104 39.000 0.173 0.000 1.145 18 T N -0.919 113.847 114.554 0.353 0.000 3.084 18 T HA 0.224 4.491 4.350 -0.138 0.000 0.270 18 T C 1.407 176.309 174.700 0.336 0.000 1.008 18 T CA 0.263 62.614 62.100 0.419 0.000 0.900 18 T CB 0.095 69.143 68.868 0.301 0.000 1.084 18 T HN 0.189 nan 8.240 nan 0.000 0.538 19 R N -0.662 119.950 120.500 0.187 0.000 2.335 19 R HA 0.179 4.436 4.340 -0.138 0.000 0.223 19 R C 1.008 177.312 176.300 0.007 0.000 0.940 19 R CA 0.026 56.168 56.100 0.070 0.000 1.086 19 R CB 0.028 30.294 30.300 -0.056 0.000 1.073 19 R HN 0.467 nan 8.270 nan 0.000 0.504 20 W N -0.587 120.710 121.300 -0.004 0.000 2.443 20 W HA 0.000 4.573 4.660 -0.146 0.000 0.296 20 W C 1.096 177.479 176.519 -0.227 0.000 1.202 20 W CA 0.728 57.962 57.345 -0.186 0.000 1.312 20 W CB 0.011 29.254 29.460 -0.361 0.000 1.120 20 W HN -0.009 nan 8.180 nan 0.000 0.536 21 F N -1.365 118.794 119.950 0.347 0.000 2.558 21 F HA -0.056 4.396 4.527 -0.125 0.000 0.298 21 F C 1.939 177.998 175.800 0.431 0.000 1.119 21 F CA 0.749 58.960 58.000 0.352 0.000 1.451 21 F CB -0.473 38.895 39.000 0.615 0.000 1.091 21 F HN -0.215 nan 8.300 nan 0.000 0.563 22 M N -0.691 119.171 119.600 0.437 0.000 2.428 22 M HA 0.139 4.536 4.480 -0.138 0.000 0.239 22 M C 0.795 177.193 176.300 0.164 0.000 1.121 22 M CA -0.207 55.279 55.300 0.311 0.000 1.019 22 M CB -0.465 32.261 32.600 0.210 0.000 1.485 22 M HN -0.149 nan 8.290 nan 0.000 0.484 23 S N -0.436 115.314 115.700 0.083 0.000 2.576 23 S HA 0.223 4.610 4.470 -0.138 0.000 0.276 23 S C 1.329 175.937 174.600 0.014 0.000 1.339 23 S CA 0.259 58.441 58.200 -0.030 0.000 1.039 23 S CB 0.568 63.656 63.200 -0.187 0.000 0.902 23 S HN 0.575 nan 8.310 nan 0.000 0.516 24 T N 0.764 115.316 114.554 -0.003 0.000 3.010 24 T HA 0.223 4.490 4.350 -0.138 0.000 0.257 24 T C 0.543 175.248 174.700 0.009 0.000 1.020 24 T CA -0.418 61.706 62.100 0.039 0.000 0.938 24 T CB -0.320 68.586 68.868 0.063 0.000 1.049 24 T HN 0.556 nan 8.240 nan 0.000 0.522 25 N N 2.242 120.900 118.700 -0.069 0.000 2.483 25 N HA -0.024 4.633 4.740 -0.138 0.000 0.264 25 N C 1.262 176.688 175.510 -0.140 0.000 1.197 25 N CA 0.296 53.277 53.050 -0.115 0.000 0.927 25 N CB 0.882 39.218 38.487 -0.251 0.000 1.065 25 N HN 0.671 nan 8.380 nan 0.000 0.461 26 H N 3.357 122.334 119.070 -0.155 0.000 2.426 26 H HA -0.094 4.379 4.556 -0.139 0.000 0.298 26 H C 1.229 176.406 175.328 -0.252 0.000 1.107 26 H CA 1.586 57.535 56.048 -0.164 0.000 1.298 26 H CB 0.222 29.878 29.762 -0.176 0.000 1.377 26 H HN 0.540 nan 8.280 nan 0.000 0.519 27 K N 0.247 120.000 120.400 -1.079 0.000 2.057 27 K HA -0.112 4.125 4.320 -0.138 0.000 0.206 27 K C 1.659 178.067 176.600 -0.320 0.000 1.050 27 K CA 1.352 57.001 56.287 -1.063 0.000 0.935 27 K CB 0.049 31.780 32.500 -1.280 0.000 0.715 27 K HN 0.415 nan 8.250 nan 0.000 0.439 28 D N 0.998 121.239 120.400 -0.266 0.000 2.144 28 D HA -0.103 4.454 4.640 -0.138 0.000 0.200 28 D C 1.958 178.307 176.300 0.082 0.000 0.978 28 D CA 0.998 54.967 54.000 -0.052 0.000 0.833 28 D CB -0.090 40.507 40.800 -0.338 0.000 0.961 28 D HN 0.173 nan 8.370 nan 0.000 0.470 29 I N 1.170 121.727 120.570 -0.023 0.000 2.202 29 I HA -0.133 3.954 4.170 -0.138 0.000 0.242 29 I C 2.630 178.834 176.117 0.146 0.000 1.091 29 I CA 1.153 62.459 61.300 0.010 0.000 1.368 29 I CB -0.452 37.603 38.000 0.092 0.000 1.058 29 I HN -0.007 nan 8.210 nan 0.000 0.410 30 G N 0.625 109.509 108.800 0.140 0.000 2.529 30 G HA2 -0.256 3.621 3.960 -0.138 0.000 0.219 30 G HA3 -0.256 3.621 3.960 -0.138 0.000 0.219 30 G C 1.697 176.677 174.900 0.133 0.000 1.177 30 G CA 1.317 46.518 45.100 0.168 0.000 0.773 30 G HN 0.262 nan 8.290 nan 0.000 0.573 31 V N 0.808 120.815 119.914 0.155 0.000 2.343 31 V HA -0.117 3.920 4.120 -0.138 0.000 0.247 31 V C 2.937 179.059 176.094 0.047 0.000 1.051 31 V CA 1.540 63.892 62.300 0.085 0.000 1.036 31 V CB -0.404 31.563 31.823 0.241 0.000 0.654 31 V HN 0.357 nan 8.190 nan 0.000 0.451 32 L N -1.651 119.547 121.223 -0.041 0.000 2.017 32 L HA -0.215 4.042 4.340 -0.138 0.000 0.208 32 L C 2.476 179.348 176.870 0.004 0.000 1.073 32 L CA 1.955 56.643 54.840 -0.253 0.000 0.745 32 L CB -0.653 40.876 42.059 -0.883 0.000 0.894 32 L HN 0.293 nan 8.230 nan 0.000 0.432 33 Y N -0.159 120.181 120.300 0.067 0.000 2.165 33 Y HA -0.285 4.185 4.550 -0.132 0.000 0.286 33 Y C 2.486 178.462 175.900 0.127 0.000 1.155 33 Y CA 1.257 59.498 58.100 0.234 0.000 1.164 33 Y CB -0.118 38.411 38.460 0.115 0.000 0.978 33 Y HN 0.077 nan 8.280 nan 0.000 0.513 34 L N -1.896 119.397 121.223 0.117 0.000 2.027 34 L HA -0.241 4.016 4.340 -0.138 0.000 0.206 34 L C 2.084 178.940 176.870 -0.023 0.000 1.074 34 L CA 1.205 55.989 54.840 -0.094 0.000 0.745 34 L CB -0.554 41.287 42.059 -0.362 0.000 0.898 34 L HN 0.169 nan 8.230 nan 0.000 0.433 35 F N -0.021 119.940 119.950 0.019 0.000 2.171 35 F HA -0.205 4.239 4.527 -0.138 0.000 0.300 35 F C 2.640 178.503 175.800 0.104 0.000 1.090 35 F CA 1.657 59.668 58.000 0.017 0.000 1.293 35 F CB -0.927 38.017 39.000 -0.094 0.000 1.013 35 F HN 0.028 nan 8.300 nan 0.000 0.486 36 T N -0.963 113.814 114.554 0.371 0.000 2.770 36 T HA -0.077 4.190 4.350 -0.138 0.000 0.263 36 T C 2.398 177.328 174.700 0.383 0.000 1.039 36 T CA 1.296 63.610 62.100 0.358 0.000 1.142 36 T CB -1.080 68.046 68.868 0.430 0.000 0.868 36 T HN 0.385 nan 8.240 nan 0.000 0.435 37 G N 1.208 110.263 108.800 0.426 0.000 2.469 37 G HA2 -0.127 3.750 3.960 -0.138 0.000 0.219 37 G HA3 -0.127 3.750 3.960 -0.138 0.000 0.219 37 G C 1.726 176.783 174.900 0.261 0.000 1.150 37 G CA 1.047 46.350 45.100 0.338 0.000 0.763 37 G HN 0.570 nan 8.290 nan 0.000 0.561 38 G N 0.599 109.552 108.800 0.255 0.000 2.422 38 G HA2 -0.092 3.785 3.960 -0.138 0.000 0.218 38 G HA3 -0.092 3.785 3.960 -0.138 0.000 0.218 38 G C 1.741 176.844 174.900 0.338 0.000 1.146 38 G CA 1.075 46.367 45.100 0.319 0.000 0.769 38 G HN 0.463 nan 8.290 nan 0.000 0.547 39 L N 0.779 122.167 121.223 0.276 0.000 2.072 39 L HA 0.090 4.347 4.340 -0.138 0.000 0.205 39 L C 2.804 179.785 176.870 0.184 0.000 1.079 39 L CA 1.358 56.331 54.840 0.222 0.000 0.752 39 L CB -0.439 41.722 42.059 0.170 0.000 0.906 39 L HN 0.048 nan 8.230 nan 0.000 0.436 40 V N 0.464 120.486 119.914 0.179 0.000 2.407 40 V HA -0.171 3.866 4.120 -0.138 0.000 0.248 40 V C 2.683 178.843 176.094 0.109 0.000 1.055 40 V CA 1.656 64.035 62.300 0.132 0.000 1.049 40 V CB -1.787 30.154 31.823 0.198 0.000 0.662 40 V HN 0.627 nan 8.190 nan 0.000 0.455 41 G N 0.255 109.151 108.800 0.160 0.000 2.476 41 G HA2 -0.296 3.581 3.960 -0.138 0.000 0.218 41 G HA3 -0.296 3.581 3.960 -0.138 0.000 0.218 41 G C 1.589 176.551 174.900 0.104 0.000 1.164 41 G CA 1.308 46.474 45.100 0.110 0.000 0.768 41 G HN 0.455 nan 8.290 nan 0.000 0.560 42 L N 0.805 122.198 121.223 0.283 0.000 2.042 42 L HA 0.011 4.268 4.340 -0.138 0.000 0.210 42 L C 2.682 179.662 176.870 0.183 0.000 1.076 42 L CA 1.420 56.493 54.840 0.389 0.000 0.749 42 L CB -0.443 41.892 42.059 0.461 0.000 0.893 42 L HN 0.310 nan 8.230 nan 0.000 0.432 43 I N -1.331 119.268 120.570 0.048 0.000 2.179 43 I HA -0.300 3.787 4.170 -0.138 0.000 0.242 43 I C 2.666 178.502 176.117 -0.468 0.000 1.088 43 I CA 1.598 62.808 61.300 -0.151 0.000 1.357 43 I CB -0.599 37.291 38.000 -0.184 0.000 1.051 43 I HN 0.320 nan 8.210 nan 0.000 0.409 44 S N 0.273 115.754 115.700 -0.365 0.000 2.383 44 S HA -0.118 4.269 4.470 -0.138 0.000 0.227 44 S C 2.107 176.666 174.600 -0.068 0.000 1.026 44 S CA 1.115 59.129 58.200 -0.311 0.000 0.981 44 S CB -0.196 62.975 63.200 -0.047 0.000 0.818 44 S HN 0.216 nan 8.310 nan 0.000 0.472 45 V N 2.153 122.046 119.914 -0.035 0.000 2.343 45 V HA -0.161 3.876 4.120 -0.138 0.000 0.247 45 V C 2.814 178.870 176.094 -0.064 0.000 1.051 45 V CA 1.753 64.039 62.300 -0.024 0.000 1.036 45 V CB -1.319 30.487 31.823 -0.029 0.000 0.654 45 V HN 0.601 nan 8.190 nan 0.000 0.451 46 A N -0.146 122.665 122.820 -0.015 0.000 1.908 46 A HA -0.200 4.037 4.320 -0.138 0.000 0.218 46 A C 2.050 179.710 177.584 0.127 0.000 1.181 46 A CA 1.839 53.854 52.037 -0.036 0.000 0.627 46 A CB -0.678 18.399 19.000 0.129 0.000 0.818 46 A HN 0.442 nan 8.150 nan 0.000 0.445 47 F N 1.209 121.135 119.950 -0.040 0.000 2.091 47 F HA -0.201 4.243 4.527 -0.139 0.000 0.299 47 F C 3.034 178.751 175.800 -0.139 0.000 1.103 47 F CA 1.602 59.576 58.000 -0.042 0.000 1.228 47 F CB -1.669 37.323 39.000 -0.014 0.000 0.984 47 F HN 0.448 nan 8.300 nan 0.000 0.477 48 T N -1.996 112.525 114.554 -0.055 0.000 2.833 48 T HA -0.112 4.155 4.350 -0.138 0.000 0.269 48 T C 2.079 176.711 174.700 -0.113 0.000 1.054 48 T CA 1.429 63.400 62.100 -0.215 0.000 1.135 48 T CB -1.058 67.614 68.868 -0.327 0.000 0.869 48 T HN 0.075 nan 8.240 nan 0.000 0.466 49 V N 0.333 120.177 119.914 -0.116 0.000 2.295 49 V HA -0.098 3.939 4.120 -0.138 0.000 0.246 49 V C 2.323 178.440 176.094 0.038 0.000 1.049 49 V CA 1.780 64.037 62.300 -0.071 0.000 1.024 49 V CB -0.988 30.595 31.823 -0.401 0.000 0.648 49 V HN 0.506 nan 8.190 nan 0.000 0.447 50 Y N 0.332 120.553 120.300 -0.132 0.000 2.145 50 Y HA -0.255 4.212 4.550 -0.138 0.000 0.286 50 Y C 2.476 178.318 175.900 -0.098 0.000 1.145 50 Y CA 1.718 59.724 58.100 -0.156 0.000 1.148 50 Y CB -0.446 37.934 38.460 -0.134 0.000 0.981 50 Y HN 0.178 nan 8.280 nan 0.000 0.507 51 M N -0.497 119.033 119.600 -0.117 0.000 2.082 51 M HA -0.287 4.110 4.480 -0.138 0.000 0.258 51 M C 2.129 178.496 176.300 0.111 0.000 1.069 51 M CA 1.884 57.131 55.300 -0.088 0.000 1.102 51 M CB -0.294 32.166 32.600 -0.233 0.000 1.336 51 M HN 0.053 nan 8.290 nan 0.000 0.404 52 R N -0.364 120.149 120.500 0.022 0.000 2.193 52 R HA 0.038 4.295 4.340 -0.138 0.000 0.213 52 R C 1.980 178.318 176.300 0.063 0.000 1.055 52 R CA 0.997 57.091 56.100 -0.010 0.000 0.995 52 R CB -0.412 29.768 30.300 -0.200 0.000 0.893 52 R HN 0.495 nan 8.270 nan 0.000 0.459 53 M N 0.272 119.912 119.600 0.067 0.000 2.086 53 M HA -0.180 4.217 4.480 -0.138 0.000 0.261 53 M C 2.115 178.289 176.300 -0.210 0.000 1.067 53 M CA 1.669 56.882 55.300 -0.144 0.000 1.116 53 M CB -0.186 32.005 32.600 -0.683 0.000 1.348 53 M HN -0.089 nan 8.290 nan 0.000 0.407 54 E N 0.730 120.797 120.200 -0.221 0.000 2.106 54 E HA -0.094 4.173 4.350 -0.138 0.000 0.192 54 E C 1.685 178.358 176.600 0.121 0.000 0.984 54 E CA 1.213 57.646 56.400 0.055 0.000 0.806 54 E CB -0.258 29.491 29.700 0.081 0.000 0.750 54 E HN 0.469 nan 8.360 nan 0.000 0.458 55 L N 0.190 121.498 121.223 0.142 0.000 2.478 55 L HA 0.055 4.312 4.340 -0.138 0.000 0.223 55 L C 2.392 179.411 176.870 0.249 0.000 1.140 55 L CA 0.292 55.258 54.840 0.209 0.000 0.842 55 L CB -0.311 41.828 42.059 0.133 0.000 0.953 55 L HN 0.295 nan 8.230 nan 0.000 0.452 56 M N 0.103 119.816 119.600 0.188 0.000 2.149 56 M HA -0.099 4.298 4.480 -0.138 0.000 0.261 56 M C 0.726 177.244 176.300 0.365 0.000 1.064 56 M CA 1.446 56.876 55.300 0.218 0.000 1.102 56 M CB 0.168 32.913 32.600 0.243 0.000 1.369 56 M HN 0.244 nan 8.290 nan 0.000 0.408 57 A N 0.401 123.406 122.820 0.308 0.000 2.475 57 A HA 0.718 4.955 4.320 -0.138 0.000 0.301 57 A C -2.673 174.914 177.584 0.005 0.000 1.059 57 A CA -1.523 50.648 52.037 0.225 0.000 0.710 57 A CB 0.866 19.962 19.000 0.160 0.000 1.288 57 A HN 0.151 nan 8.150 nan 0.000 0.408 58 P HA 0.433 nan 4.420 nan 0.000 0.272 58 P C 0.473 177.614 177.300 -0.265 0.000 1.223 58 P CA 1.375 64.181 63.100 -0.489 0.000 0.784 58 P CB 0.721 32.263 31.700 -0.264 0.000 0.923 59 G N 0.003 108.631 108.800 -0.287 0.000 2.721 59 G HA2 -0.070 3.807 3.960 -0.138 0.000 0.686 59 G HA3 -0.070 3.807 3.960 -0.138 0.000 0.686 59 G C -0.989 173.823 174.900 -0.146 0.000 1.236 59 G CA -0.721 44.277 45.100 -0.170 0.000 0.786 59 G HN 0.442 nan 8.290 nan 0.000 0.616 60 V N 2.244 122.093 119.914 -0.108 0.000 2.432 60 V HA 0.509 4.546 4.120 -0.138 0.000 0.275 60 V C 0.889 176.950 176.094 -0.055 0.000 1.043 60 V CA 0.387 62.650 62.300 -0.061 0.000 0.925 60 V CB 1.459 33.251 31.823 -0.052 0.000 0.985 60 V HN 0.881 nan 8.190 nan 0.000 0.466 61 Q N 2.247 122.026 119.800 -0.035 0.000 2.288 61 Q HA 0.345 4.602 4.340 -0.138 0.000 0.256 61 Q C 0.874 176.693 176.000 -0.301 0.000 0.835 61 Q CA 0.473 56.145 55.803 -0.217 0.000 0.958 61 Q CB 0.524 29.029 28.738 -0.389 0.000 1.125 61 Q HN 0.794 nan 8.270 nan 0.000 0.513 62 F N -0.812 119.180 119.950 0.070 0.000 2.557 62 F HA 0.307 4.751 4.527 -0.138 0.000 0.278 62 F C 0.787 176.745 175.800 0.264 0.000 1.051 62 F CA 0.157 58.265 58.000 0.179 0.000 1.357 62 F CB 0.468 39.513 39.000 0.075 0.000 1.104 62 F HN -0.123 nan 8.300 nan 0.000 0.654 63 M N 1.617 121.416 119.600 0.331 0.000 3.396 63 M HA 0.188 4.585 4.480 -0.138 0.000 0.255 63 M C -1.157 175.216 176.300 0.122 0.000 1.398 63 M CA -0.214 55.250 55.300 0.273 0.000 1.554 63 M CB -0.381 32.359 32.600 0.233 0.000 1.070 63 M HN 0.063 nan 8.290 nan 0.000 0.587 64 c N 0.674 119.273 118.600 -0.002 0.000 2.369 64 c HA 0.476 4.963 4.570 -0.138 0.000 0.358 64 c C 1.942 175.927 174.090 -0.175 0.000 1.274 64 c CA -0.678 55.523 56.329 -0.213 0.000 1.935 64 c CB 0.638 42.817 42.510 -0.552 0.000 2.431 64 c HN 0.907 nan 8.230 nan 0.000 0.545 65 A N 1.989 124.759 122.820 -0.083 0.000 1.978 65 A HA -0.168 4.069 4.320 -0.138 0.000 0.220 65 A C 1.884 179.445 177.584 -0.038 0.000 1.170 65 A CA 1.790 53.810 52.037 -0.028 0.000 0.636 65 A CB -0.404 18.588 19.000 -0.013 0.000 0.810 65 A HN 0.925 nan 8.150 nan 0.000 0.448 66 E N -0.298 119.838 120.200 -0.107 0.000 2.171 66 E HA -0.199 4.068 4.350 -0.138 0.000 0.197 66 E C 1.696 178.326 176.600 0.049 0.000 0.997 66 E CA 1.439 57.806 56.400 -0.056 0.000 0.810 66 E CB -0.391 29.259 29.700 -0.083 0.000 0.738 66 E HN 0.739 nan 8.360 nan 0.000 0.467 67 H N -0.348 118.768 119.070 0.077 0.000 2.521 67 H HA 0.002 4.475 4.556 -0.138 0.000 0.286 67 H C 1.858 177.238 175.328 0.087 0.000 1.034 67 H CA 0.703 56.805 56.048 0.090 0.000 1.278 67 H CB -0.239 29.589 29.762 0.110 0.000 1.386 67 H HN 0.206 nan 8.280 nan 0.000 0.567 68 L N 0.425 121.751 121.223 0.172 0.000 2.201 68 L HA -0.092 4.165 4.340 -0.138 0.000 0.212 68 L C 2.085 179.016 176.870 0.102 0.000 1.105 68 L CA 0.851 55.765 54.840 0.124 0.000 0.775 68 L CB -0.124 41.987 42.059 0.086 0.000 0.913 68 L HN 0.135 nan 8.230 nan 0.000 0.440 69 E N 0.022 120.279 120.200 0.095 0.000 2.418 69 E HA -0.009 4.258 4.350 -0.138 0.000 0.197 69 E C 0.999 177.649 176.600 0.084 0.000 1.026 69 E CA 0.241 56.687 56.400 0.076 0.000 0.862 69 E CB 0.064 29.802 29.700 0.063 0.000 0.799 69 E HN 0.424 nan 8.360 nan 0.000 0.518 70 S N 0.013 115.778 115.700 0.108 0.000 2.646 70 S HA 0.431 4.818 4.470 -0.138 0.000 0.273 70 S C 0.773 175.433 174.600 0.101 0.000 1.168 70 S CA -0.399 57.864 58.200 0.105 0.000 1.013 70 S CB 0.787 64.061 63.200 0.123 0.000 1.098 70 S HN 0.247 nan 8.310 nan 0.000 0.544 71 G N -0.403 108.459 108.800 0.102 0.000 2.653 71 G HA2 0.320 4.197 3.960 -0.138 0.000 0.265 71 G HA3 0.320 4.197 3.960 -0.138 0.000 0.265 71 G C 0.643 175.616 174.900 0.123 0.000 1.237 71 G CA -0.441 44.720 45.100 0.101 0.000 0.946 71 G HN 0.455 nan 8.290 nan 0.000 0.522 72 L N 0.020 121.312 121.223 0.116 0.000 2.056 72 L HA -0.018 4.239 4.340 -0.138 0.000 0.207 72 L C 2.892 179.852 176.870 0.150 0.000 1.078 72 L CA 1.403 56.324 54.840 0.136 0.000 0.749 72 L CB -0.379 41.751 42.059 0.117 0.000 0.901 72 L HN 0.281 nan 8.230 nan 0.000 0.433 73 V N -0.632 119.366 119.914 0.140 0.000 2.323 73 V HA -0.234 3.803 4.120 -0.138 0.000 0.244 73 V C 2.485 178.791 176.094 0.353 0.000 1.041 73 V CA 1.710 64.135 62.300 0.208 0.000 1.025 73 V CB -0.518 31.427 31.823 0.203 0.000 0.656 73 V HN 0.403 nan 8.190 nan 0.000 0.451 74 K N 0.384 120.942 120.400 0.263 0.000 2.057 74 K HA -0.105 4.132 4.320 -0.138 0.000 0.207 74 K C 2.258 178.979 176.600 0.201 0.000 1.049 74 K CA 1.490 57.924 56.287 0.244 0.000 0.931 74 K CB -0.713 31.875 32.500 0.148 0.000 0.714 74 K HN 0.535 nan 8.250 nan 0.000 0.440 75 G N 1.271 110.171 108.800 0.167 0.000 2.440 75 G HA2 -0.293 3.584 3.960 -0.138 0.000 0.218 75 G HA3 -0.293 3.584 3.960 -0.138 0.000 0.218 75 G C 1.351 176.293 174.900 0.069 0.000 1.154 75 G CA 0.685 45.863 45.100 0.129 0.000 0.767 75 G HN 0.276 nan 8.290 nan 0.000 0.552 76 F N 1.032 120.951 119.950 -0.052 0.000 2.065 76 F HA -0.064 4.382 4.527 -0.136 0.000 0.298 76 F C 2.249 177.897 175.800 -0.254 0.000 1.112 76 F CA 1.612 59.485 58.000 -0.212 0.000 1.212 76 F CB -0.371 38.423 39.000 -0.343 0.000 0.975 76 F HN 0.113 nan 8.300 nan 0.000 0.476 77 F N 0.691 120.570 119.950 -0.119 0.000 2.259 77 F HA -0.107 4.337 4.527 -0.138 0.000 0.298 77 F C 2.521 178.204 175.800 -0.195 0.000 1.088 77 F CA 1.393 59.264 58.000 -0.216 0.000 1.358 77 F CB -0.972 38.035 39.000 0.012 0.000 1.040 77 F HN 0.075 nan 8.300 nan 0.000 0.505 78 Q N -0.308 119.463 119.800 -0.049 0.000 2.167 78 Q HA -0.138 4.119 4.340 -0.138 0.000 0.202 78 Q C 2.249 178.001 176.000 -0.413 0.000 0.970 78 Q CA 1.633 57.313 55.803 -0.206 0.000 0.855 78 Q CB -0.264 28.294 28.738 -0.299 0.000 0.911 78 Q HN 0.419 nan 8.270 nan 0.000 0.438 79 S N -0.417 115.008 115.700 -0.459 0.000 2.607 79 S HA -0.013 4.374 4.470 -0.138 0.000 0.224 79 S C 1.386 176.119 174.600 0.222 0.000 0.969 79 S CA 0.381 58.498 58.200 -0.137 0.000 0.927 79 S CB 0.127 63.337 63.200 0.016 0.000 0.772 79 S HN 0.152 nan 8.310 nan 0.000 0.533 80 L N -0.014 121.258 121.223 0.082 0.000 2.585 80 L HA 0.456 4.713 4.340 -0.138 0.000 0.226 80 L C 0.398 177.576 176.870 0.513 0.000 1.113 80 L CA 0.024 54.999 54.840 0.225 0.000 0.876 80 L CB -0.257 41.770 42.059 -0.052 0.000 1.072 80 L HN 0.541 nan 8.230 nan 0.000 0.468 81 W N 2.661 124.092 121.300 0.217 0.000 2.529 81 W HA 0.365 4.942 4.660 -0.139 0.000 0.321 81 W C -2.299 174.188 176.519 -0.053 0.000 1.047 81 W CA -1.815 55.613 57.345 0.138 0.000 1.216 81 W CB 2.066 31.560 29.460 0.056 0.000 1.357 81 W HN -0.149 nan 8.180 nan 0.000 0.489 82 P HA 0.121 nan 4.420 nan 0.000 0.275 82 P C -0.652 176.477 177.300 -0.285 0.000 1.227 82 P CA 0.111 62.720 63.100 -0.819 0.000 0.781 82 P CB 1.597 32.774 31.700 -0.871 0.000 0.906 83 S N 0.857 116.424 115.700 -0.222 0.000 2.593 83 S HA 0.613 5.000 4.470 -0.138 0.000 0.297 83 S C 0.111 174.652 174.600 -0.099 0.000 1.112 83 S CA -0.603 57.559 58.200 -0.063 0.000 1.043 83 S CB 1.351 64.551 63.200 -0.001 0.000 1.054 83 S HN 0.653 nan 8.310 nan 0.000 0.516 84 A N 1.381 124.172 122.820 -0.048 0.000 2.520 84 A HA 0.240 4.477 4.320 -0.138 0.000 0.235 84 A C 1.401 178.952 177.584 -0.056 0.000 1.065 84 A CA -0.377 51.631 52.037 -0.049 0.000 0.764 84 A CB -0.173 18.812 19.000 -0.024 0.000 1.002 84 A HN 0.714 nan 8.150 nan 0.000 0.502 85 V N 2.084 121.962 119.914 -0.060 0.000 2.324 85 V HA -0.321 3.716 4.120 -0.138 0.000 0.250 85 V C 2.533 178.599 176.094 -0.047 0.000 1.060 85 V CA 2.642 64.907 62.300 -0.059 0.000 1.042 85 V CB -1.120 30.668 31.823 -0.059 0.000 0.650 85 V HN 1.105 nan 8.190 nan 0.000 0.450 86 E N 0.201 120.379 120.200 -0.037 0.000 2.333 86 E HA -0.227 4.040 4.350 -0.138 0.000 0.198 86 E C 1.219 177.804 176.600 -0.025 0.000 1.007 86 E CA 1.519 57.902 56.400 -0.028 0.000 0.845 86 E CB -0.306 29.382 29.700 -0.020 0.000 0.766 86 E HN 0.610 nan 8.360 nan 0.000 0.507 87 N N -0.137 118.546 118.700 -0.028 0.000 2.205 87 N HA 0.071 4.728 4.740 -0.138 0.000 0.201 87 N C -0.958 174.523 175.510 -0.047 0.000 1.128 87 N CA 0.000 53.036 53.050 -0.024 0.000 0.867 87 N CB 0.923 39.408 38.487 -0.004 0.000 0.996 87 N HN 0.108 nan 8.380 nan 0.000 0.503 88 c N 1.924 120.488 118.600 -0.061 0.000 2.362 88 c HA 0.372 4.859 4.570 -0.138 0.000 0.309 88 c C 0.081 174.127 174.090 -0.073 0.000 1.110 88 c CA -0.367 55.909 56.329 -0.088 0.000 1.485 88 c CB -1.243 41.215 42.510 -0.087 0.000 1.949 88 c HN 0.165 nan 8.230 nan 0.000 0.419 89 T N 8.576 123.086 114.554 -0.074 0.000 2.738 89 T HA 0.214 4.481 4.350 -0.138 0.000 0.293 89 T C -2.435 172.238 174.700 -0.044 0.000 0.913 89 T CA -0.229 61.840 62.100 -0.051 0.000 1.103 89 T CB 0.495 69.338 68.868 -0.041 0.000 0.880 89 T HN 0.553 nan 8.240 nan 0.000 0.526 90 P HA 0.101 nan 4.420 nan 0.000 0.264 90 P C -0.182 177.121 177.300 0.005 0.000 1.193 90 P CA -0.226 62.860 63.100 -0.022 0.000 0.763 90 P CB 0.322 31.998 31.700 -0.041 0.000 0.810 91 N N 2.370 121.094 118.700 0.040 0.000 2.816 91 N HA 0.200 4.857 4.740 -0.138 0.000 0.236 91 N C 1.464 177.047 175.510 0.122 0.000 1.076 91 N CA -0.281 52.818 53.050 0.081 0.000 0.902 91 N CB -0.154 38.393 38.487 0.101 0.000 1.149 91 N HN 0.370 nan 8.380 nan 0.000 0.506 92 G N 0.837 109.697 108.800 0.100 0.000 2.450 92 G HA2 -0.302 3.575 3.960 -0.138 0.000 0.220 92 G HA3 -0.302 3.575 3.960 -0.138 0.000 0.220 92 G C 1.272 176.281 174.900 0.181 0.000 1.130 92 G CA 0.899 46.071 45.100 0.121 0.000 0.760 92 G HN 0.713 nan 8.290 nan 0.000 0.557 93 H N -0.129 118.992 119.070 0.085 0.000 2.353 93 H HA -0.008 4.465 4.556 -0.139 0.000 0.300 93 H C 2.314 177.688 175.328 0.077 0.000 1.090 93 H CA 1.458 57.548 56.048 0.069 0.000 1.327 93 H CB -0.167 29.615 29.762 0.035 0.000 1.383 93 H HN 0.236 nan 8.280 nan 0.000 0.508 94 L N 0.001 121.277 121.223 0.088 0.000 2.017 94 L HA -0.161 4.096 4.340 -0.138 0.000 0.208 94 L C 2.395 179.268 176.870 0.006 0.000 1.073 94 L CA 1.946 56.806 54.840 0.033 0.000 0.745 94 L CB -1.126 41.016 42.059 0.139 0.000 0.894 94 L HN 0.544 nan 8.230 nan 0.000 0.432 95 W N 0.690 121.967 121.300 -0.038 0.000 2.317 95 W HA -0.326 4.252 4.660 -0.136 0.000 0.318 95 W C 2.180 178.674 176.519 -0.041 0.000 1.227 95 W CA 2.138 59.467 57.345 -0.028 0.000 1.269 95 W CB -0.426 29.035 29.460 0.002 0.000 1.155 95 W HN 0.360 nan 8.180 nan 0.000 0.484 96 N N 0.471 119.202 118.700 0.051 0.000 2.120 96 N HA -0.170 4.487 4.740 -0.138 0.000 0.188 96 N C 1.729 177.126 175.510 -0.189 0.000 1.024 96 N CA 2.011 55.041 53.050 -0.034 0.000 0.852 96 N CB -1.065 37.425 38.487 0.006 0.000 1.003 96 N HN 0.074 nan 8.380 nan 0.000 0.424 97 V N 1.603 121.332 119.914 -0.308 0.000 2.343 97 V HA -0.199 3.838 4.120 -0.138 0.000 0.247 97 V C 2.382 178.321 176.094 -0.258 0.000 1.051 97 V CA 1.266 63.389 62.300 -0.294 0.000 1.036 97 V CB -0.362 31.248 31.823 -0.355 0.000 0.654 97 V HN 0.246 nan 8.190 nan 0.000 0.451 98 M N 0.074 119.467 119.600 -0.345 0.000 2.086 98 M HA -0.109 4.288 4.480 -0.138 0.000 0.261 98 M C 2.401 178.564 176.300 -0.229 0.000 1.067 98 M CA 1.989 57.041 55.300 -0.413 0.000 1.116 98 M CB -1.203 31.106 32.600 -0.485 0.000 1.348 98 M HN 0.567 nan 8.290 nan 0.000 0.407 99 I N -1.677 118.693 120.570 -0.333 0.000 2.394 99 I HA -0.098 3.989 4.170 -0.138 0.000 0.251 99 I C 2.080 178.240 176.117 0.072 0.000 1.136 99 I CA 1.465 62.692 61.300 -0.123 0.000 1.425 99 I CB -1.545 36.332 38.000 -0.205 0.000 1.079 99 I HN 0.058 nan 8.210 nan 0.000 0.425 100 T N 1.302 115.875 114.554 0.032 0.000 2.737 100 T HA -0.024 4.243 4.350 -0.138 0.000 0.265 100 T C 1.971 176.768 174.700 0.161 0.000 1.038 100 T CA 1.632 63.796 62.100 0.106 0.000 1.144 100 T CB -1.095 67.801 68.868 0.047 0.000 0.866 100 T HN 0.627 nan 8.240 nan 0.000 0.434 101 G N 0.899 109.793 108.800 0.156 0.000 2.446 101 G HA2 -0.329 3.548 3.960 -0.138 0.000 0.217 101 G HA3 -0.329 3.548 3.960 -0.138 0.000 0.217 101 G C 1.319 176.460 174.900 0.401 0.000 1.168 101 G CA 1.471 46.759 45.100 0.313 0.000 0.771 101 G HN 0.614 nan 8.290 nan 0.000 0.551 102 H N 0.912 120.185 119.070 0.339 0.000 2.290 102 H HA -0.029 4.444 4.556 -0.138 0.000 0.298 102 H C 2.664 178.049 175.328 0.095 0.000 1.087 102 H CA 2.343 58.523 56.048 0.219 0.000 1.291 102 H CB -0.819 29.051 29.762 0.180 0.000 1.369 102 H HN 0.213 nan 8.280 nan 0.000 0.492 103 G N 0.540 109.235 108.800 -0.175 0.000 2.421 103 G HA2 -0.196 3.681 3.960 -0.138 0.000 0.216 103 G HA3 -0.196 3.681 3.960 -0.138 0.000 0.216 103 G C 1.958 176.749 174.900 -0.181 0.000 1.171 103 G CA 1.052 45.938 45.100 -0.356 0.000 0.775 103 G HN 0.487 nan 8.290 nan 0.000 0.543 104 I N 0.422 121.089 120.570 0.162 0.000 2.179 104 I HA -0.147 3.940 4.170 -0.138 0.000 0.242 104 I C 2.780 179.135 176.117 0.397 0.000 1.088 104 I CA 0.704 62.239 61.300 0.393 0.000 1.357 104 I CB -0.285 37.963 38.000 0.413 0.000 1.051 104 I HN 0.133 nan 8.210 nan 0.000 0.409 105 L N -0.373 121.042 121.223 0.320 0.000 2.013 105 L HA -0.280 3.977 4.340 -0.138 0.000 0.212 105 L C 2.764 179.731 176.870 0.162 0.000 1.073 105 L CA 1.316 56.359 54.840 0.339 0.000 0.753 105 L CB -0.557 41.596 42.059 0.156 0.000 0.890 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 M N -1.196 118.369 119.600 -0.059 0.000 2.086 106 M HA -0.178 4.219 4.480 -0.138 0.000 0.261 106 M C 2.266 178.397 176.300 -0.282 0.000 1.067 106 M CA 1.797 56.986 55.300 -0.185 0.000 1.116 106 M CB -0.816 31.578 32.600 -0.344 0.000 1.348 106 M HN 0.251 nan 8.290 nan 0.000 0.407 107 M N -1.755 117.584 119.600 -0.435 0.000 2.349 107 M HA -0.013 4.384 4.480 -0.138 0.000 0.266 107 M C 1.628 177.454 176.300 -0.790 0.000 1.076 107 M CA 1.246 56.116 55.300 -0.717 0.000 1.126 107 M CB -0.853 31.079 32.600 -1.112 0.000 1.392 107 M HN 0.131 nan 8.290 nan 0.000 0.440 108 F N -2.146 117.622 119.950 -0.304 0.000 2.637 108 F HA 0.161 4.606 4.527 -0.138 0.000 0.284 108 F C 1.137 176.519 175.800 -0.696 0.000 1.105 108 F CA 0.181 57.820 58.000 -0.602 0.000 1.356 108 F CB 0.112 38.532 39.000 -0.967 0.000 1.096 108 F HN -0.111 nan 8.300 nan 0.000 0.616 109 F N -1.536 118.569 119.950 0.258 0.000 2.724 109 F HA 0.335 4.779 4.527 -0.138 0.000 0.310 109 F C 0.944 176.914 175.800 0.282 0.000 1.107 109 F CA -0.174 58.049 58.000 0.371 0.000 1.218 109 F CB -0.106 39.121 39.000 0.377 0.000 1.042 109 F HN -0.278 nan 8.300 nan 0.000 0.540 110 V N -1.234 118.797 119.914 0.196 0.000 3.668 110 V HA -0.008 4.029 4.120 -0.138 0.000 0.199 110 V C 1.965 178.074 176.094 0.026 0.000 1.241 110 V CA 0.855 63.233 62.300 0.130 0.000 1.308 110 V CB -0.063 31.804 31.823 0.073 0.000 1.411 110 V HN -0.031 nan 8.190 nan 0.000 0.535 111 V N -0.972 118.909 119.914 -0.055 0.000 2.488 111 V HA -0.018 4.019 4.120 -0.138 0.000 0.246 111 V C 2.096 178.154 176.094 -0.061 0.000 1.046 111 V CA 1.718 63.975 62.300 -0.071 0.000 1.053 111 V CB -0.628 31.126 31.823 -0.115 0.000 0.679 111 V HN 0.458 nan 8.190 nan 0.000 0.458 112 I N 0.594 121.101 120.570 -0.105 0.000 2.233 112 I HA -0.037 4.050 4.170 -0.138 0.000 0.243 112 I C 0.014 176.094 176.117 -0.061 0.000 1.093 112 I CA 1.430 62.677 61.300 -0.089 0.000 1.380 112 I CB -1.421 36.477 38.000 -0.170 0.000 1.067 112 I HN 0.322 nan 8.210 nan 0.000 0.413 113 P HA -0.199 nan 4.420 nan 0.000 0.216 113 P C 1.400 178.657 177.300 -0.072 0.000 1.150 113 P CA 1.860 64.837 63.100 -0.205 0.000 0.843 113 P CB -0.020 31.419 31.700 -0.434 0.000 0.787 114 A N -1.060 121.751 122.820 -0.015 0.000 1.872 114 A HA -0.112 4.125 4.320 -0.138 0.000 0.214 114 A C 2.206 179.774 177.584 -0.027 0.000 1.187 114 A CA 1.343 53.360 52.037 -0.034 0.000 0.614 114 A CB -1.481 17.507 19.000 -0.020 0.000 0.826 114 A HN 0.100 nan 8.150 nan 0.000 0.442 115 L N -2.676 118.608 121.223 0.102 0.000 2.049 115 L HA -0.005 4.252 4.340 -0.138 0.000 0.203 115 L C 2.455 179.517 176.870 0.320 0.000 1.074 115 L CA 1.382 56.398 54.840 0.292 0.000 0.749 115 L CB -0.453 41.758 42.059 0.253 0.000 0.907 115 L HN 0.477 nan 8.230 nan 0.000 0.439 116 F N 0.412 120.370 119.950 0.013 0.000 2.123 116 F HA 0.066 4.509 4.527 -0.140 0.000 0.289 116 F C 2.253 177.952 175.800 -0.167 0.000 1.099 116 F CA 1.404 59.375 58.000 -0.047 0.000 1.234 116 F CB -0.615 38.323 39.000 -0.104 0.000 1.034 116 F HN -0.061 nan 8.300 nan 0.000 0.479 117 G N -0.599 108.015 108.800 -0.311 0.000 2.422 117 G HA2 -0.045 3.832 3.960 -0.138 0.000 0.218 117 G HA3 -0.045 3.832 3.960 -0.138 0.000 0.218 117 G C 1.643 176.224 174.900 -0.531 0.000 1.140 117 G CA 0.742 45.250 45.100 -0.985 0.000 0.775 117 G HN 0.632 nan 8.290 nan 0.000 0.545 118 G N 0.374 109.053 108.800 -0.202 0.000 2.670 118 G HA2 0.169 4.046 3.960 -0.138 0.000 0.219 118 G HA3 0.169 4.046 3.960 -0.138 0.000 0.219 118 G C 1.361 176.243 174.900 -0.029 0.000 1.342 118 G CA 0.288 45.324 45.100 -0.106 0.000 0.902 118 G HN 0.157 nan 8.290 nan 0.000 0.553 119 F N 2.173 122.232 119.950 0.182 0.000 2.171 119 F HA 0.066 4.512 4.527 -0.136 0.000 0.300 119 F C 2.871 178.908 175.800 0.395 0.000 1.090 119 F CA 0.669 58.836 58.000 0.278 0.000 1.293 119 F CB -0.904 38.284 39.000 0.314 0.000 1.013 119 F HN 0.212 nan 8.300 nan 0.000 0.486 120 G N 0.132 109.211 108.800 0.465 0.000 2.480 120 G HA2 -0.292 3.585 3.960 -0.138 0.000 0.216 120 G HA3 -0.292 3.585 3.960 -0.138 0.000 0.216 120 G C 1.786 176.709 174.900 0.038 0.000 1.200 120 G CA 1.045 46.243 45.100 0.163 0.000 0.782 120 G HN 0.257 nan 8.290 nan 0.000 0.554 121 N N -0.541 118.129 118.700 -0.050 0.000 2.120 121 N HA -0.112 4.545 4.740 -0.138 0.000 0.188 121 N C 1.908 177.485 175.510 0.110 0.000 1.024 121 N CA 1.096 54.142 53.050 -0.007 0.000 0.852 121 N CB -0.355 38.133 38.487 0.002 0.000 1.003 121 N HN 0.416 nan 8.380 nan 0.000 0.424 122 Y N 0.048 120.317 120.300 -0.051 0.000 2.133 122 Y HA -0.119 4.347 4.550 -0.139 0.000 0.287 122 Y C 1.749 177.383 175.900 -0.442 0.000 1.134 122 Y CA 1.642 59.554 58.100 -0.314 0.000 1.133 122 Y CB -0.334 37.789 38.460 -0.562 0.000 0.987 122 Y HN -0.073 nan 8.280 nan 0.000 0.502 123 F N -2.099 117.896 119.950 0.074 0.000 2.582 123 F HA -0.032 4.413 4.527 -0.137 0.000 0.290 123 F C 2.319 177.969 175.800 -0.251 0.000 1.115 123 F CA 0.426 58.265 58.000 -0.267 0.000 1.445 123 F CB -0.432 38.065 39.000 -0.838 0.000 1.126 123 F HN 0.017 nan 8.300 nan 0.000 0.574 124 M N 1.511 121.230 119.600 0.198 0.000 2.080 124 M HA -0.110 4.287 4.480 -0.138 0.000 0.260 124 M C -1.012 175.306 176.300 0.031 0.000 1.068 124 M CA 2.260 57.662 55.300 0.170 0.000 1.109 124 M CB -1.685 30.978 32.600 0.106 0.000 1.342 124 M HN -0.083 nan 8.290 nan 0.000 0.405 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 1.828 179.074 177.300 -0.090 0.000 1.150 125 P CA 1.197 64.151 63.100 -0.244 0.000 0.832 125 P CB -0.262 31.026 31.700 -0.686 0.000 0.787 126 L N -1.585 119.660 121.223 0.036 0.000 2.083 126 L HA -0.208 4.050 4.340 -0.138 0.000 0.209 126 L C 2.464 179.510 176.870 0.294 0.000 1.083 126 L CA 1.690 56.701 54.840 0.284 0.000 0.752 126 L CB -1.163 40.999 42.059 0.172 0.000 0.899 126 L HN 0.179 nan 8.230 nan 0.000 0.433 127 H N -0.133 119.069 119.070 0.221 0.000 2.462 127 H HA -0.058 4.416 4.556 -0.137 0.000 0.292 127 H C 2.042 177.395 175.328 0.041 0.000 1.049 127 H CA 1.175 57.357 56.048 0.224 0.000 1.334 127 H CB 0.203 30.191 29.762 0.376 0.000 1.404 127 H HN 0.460 nan 8.280 nan 0.000 0.544 128 I N -3.746 116.837 120.570 0.021 0.000 3.956 128 I HA 0.404 4.491 4.170 -0.138 0.000 0.333 128 I C 1.287 177.197 176.117 -0.345 0.000 1.302 128 I CA 0.414 61.600 61.300 -0.190 0.000 1.122 128 I CB 0.805 38.619 38.000 -0.310 0.000 1.013 128 I HN 0.148 nan 8.210 nan 0.000 0.405 129 G N 1.781 110.262 108.800 -0.531 0.000 2.147 129 G HA2 -0.213 3.664 3.960 -0.138 0.000 0.244 129 G HA3 -0.213 3.664 3.960 -0.138 0.000 0.244 129 G C 0.323 174.710 174.900 -0.854 0.000 1.005 129 G CA 0.053 44.464 45.100 -1.148 0.000 0.713 129 G HN 0.937 nan 8.290 nan 0.000 0.515 130 A N 0.408 122.950 122.820 -0.463 0.000 2.363 130 A HA 0.776 5.013 4.320 -0.138 0.000 0.270 130 A C -0.085 177.463 177.584 -0.059 0.000 1.121 130 A CA -0.732 51.155 52.037 -0.250 0.000 0.800 130 A CB 0.960 19.816 19.000 -0.239 0.000 1.052 130 A HN 0.106 nan 8.150 nan 0.000 0.493 131 P HA 0.006 nan 4.420 nan 0.000 0.221 131 P C 0.004 177.325 177.300 0.035 0.000 1.150 131 P CA 1.206 64.380 63.100 0.124 0.000 0.800 131 P CB 0.299 32.047 31.700 0.079 0.000 0.787 132 D N -2.876 117.466 120.400 -0.097 0.000 2.738 132 D HA 0.213 4.770 4.640 -0.138 0.000 0.308 132 D C -0.681 175.496 176.300 -0.204 0.000 1.311 132 D CA -0.557 53.362 54.000 -0.134 0.000 0.799 132 D CB 0.582 41.394 40.800 0.020 0.000 1.332 132 D HN -0.349 nan 8.370 nan 0.000 0.441 133 M N 1.206 120.714 119.600 -0.154 0.000 2.240 133 M HA 0.343 4.740 4.480 -0.138 0.000 0.333 133 M C 1.409 177.607 176.300 -0.170 0.000 1.110 133 M CA -0.065 55.152 55.300 -0.137 0.000 1.173 133 M CB 0.627 33.198 32.600 -0.048 0.000 1.458 133 M HN 0.623 nan 8.290 nan 0.000 0.458 134 A N 2.626 125.273 122.820 -0.288 0.000 1.917 134 A HA -0.132 4.105 4.320 -0.138 0.000 0.219 134 A C 0.555 177.717 177.584 -0.703 0.000 1.182 134 A CA 1.774 53.450 52.037 -0.603 0.000 0.633 134 A CB -0.415 18.027 19.000 -0.930 0.000 0.819 134 A HN 0.638 nan 8.150 nan 0.000 0.448 135 F N -1.539 118.423 119.950 0.021 0.000 2.550 135 F HA 0.383 4.826 4.527 -0.139 0.000 0.348 135 F C -2.118 173.713 175.800 0.051 0.000 1.219 135 F CA -2.391 55.631 58.000 0.037 0.000 1.203 135 F CB 1.121 40.147 39.000 0.043 0.000 1.436 135 F HN -0.000 nan 8.300 nan 0.000 0.541 136 P HA -0.194 nan 4.420 nan 0.000 0.218 136 P C 1.293 178.685 177.300 0.154 0.000 1.148 136 P CA 1.540 64.716 63.100 0.127 0.000 0.822 136 P CB 0.230 31.979 31.700 0.083 0.000 0.784 137 R N -0.725 119.873 120.500 0.164 0.000 2.090 137 R HA 0.028 4.285 4.340 -0.138 0.000 0.228 137 R C 2.311 178.718 176.300 0.179 0.000 1.110 137 R CA 1.189 57.384 56.100 0.158 0.000 0.973 137 R CB -2.040 28.339 30.300 0.132 0.000 0.869 137 R HN 0.204 nan 8.270 nan 0.000 0.440 138 M N 0.956 120.670 119.600 0.191 0.000 2.175 138 M HA -0.093 4.304 4.480 -0.138 0.000 0.264 138 M C 1.460 177.888 176.300 0.215 0.000 1.063 138 M CA 1.664 57.071 55.300 0.178 0.000 1.119 138 M CB -0.137 32.554 32.600 0.151 0.000 1.377 138 M HN 0.194 nan 8.290 nan 0.000 0.415 139 N N 1.065 119.899 118.700 0.224 0.000 2.084 139 N HA -0.205 4.452 4.740 -0.138 0.000 0.190 139 N C 1.353 177.026 175.510 0.273 0.000 1.030 139 N CA 1.903 55.094 53.050 0.234 0.000 0.849 139 N CB -0.531 38.069 38.487 0.188 0.000 1.012 139 N HN 0.498 nan 8.380 nan 0.000 0.423 140 N N -0.275 118.572 118.700 0.247 0.000 2.120 140 N HA -0.129 4.528 4.740 -0.138 0.000 0.188 140 N C 1.661 177.407 175.510 0.394 0.000 1.024 140 N CA 0.834 54.058 53.050 0.290 0.000 0.852 140 N CB -0.314 38.342 38.487 0.281 0.000 1.003 140 N HN 0.192 nan 8.380 nan 0.000 0.424 141 L N 0.552 121.981 121.223 0.343 0.000 2.046 141 L HA -0.105 4.152 4.340 -0.138 0.000 0.208 141 L C 2.392 179.463 176.870 0.335 0.000 1.077 141 L CA 2.117 57.164 54.840 0.345 0.000 0.747 141 L CB -1.271 40.926 42.059 0.231 0.000 0.896 141 L HN 0.402 nan 8.230 nan 0.000 0.432 142 S N -1.339 114.551 115.700 0.317 0.000 2.374 142 S HA -0.352 4.035 4.470 -0.138 0.000 0.227 142 S C 2.168 177.009 174.600 0.401 0.000 1.037 142 S CA 1.591 60.002 58.200 0.353 0.000 1.024 142 S CB -1.361 62.063 63.200 0.374 0.000 0.861 142 S HN 0.604 nan 8.310 nan 0.000 0.456 143 Y N 0.928 121.350 120.300 0.203 0.000 2.128 143 Y HA -0.108 4.356 4.550 -0.145 0.000 0.284 143 Y C 1.987 177.821 175.900 -0.110 0.000 1.154 143 Y CA 1.571 59.570 58.100 -0.169 0.000 1.149 143 Y CB -0.809 37.364 38.460 -0.478 0.000 0.976 143 Y HN 0.341 nan 8.280 nan 0.000 0.505 144 W N 0.080 121.407 121.300 0.045 0.000 2.425 144 W HA -0.130 4.523 4.660 -0.012 0.000 0.277 144 W C 2.185 178.671 176.519 -0.056 0.000 1.231 144 W CA 0.902 58.208 57.345 -0.064 0.000 1.248 144 W CB -0.259 29.243 29.460 0.069 0.000 1.117 144 W HN 0.075 nan 8.180 nan 0.000 0.568 145 L N -1.012 120.363 121.223 0.253 0.000 2.093 145 L HA -0.249 4.008 4.340 -0.138 0.000 0.208 145 L C 2.409 179.426 176.870 0.245 0.000 1.085 145 L CA 1.135 56.111 54.840 0.227 0.000 0.755 145 L CB -1.176 41.024 42.059 0.236 0.000 0.904 145 L HN 0.066 nan 8.230 nan 0.000 0.435 146 Y N 0.945 121.301 120.300 0.093 0.000 2.097 146 Y HA -0.249 4.220 4.550 -0.135 0.000 0.282 146 Y C 2.360 178.275 175.900 0.025 0.000 1.152 146 Y CA 1.641 59.821 58.100 0.132 0.000 1.136 146 Y CB -0.793 37.729 38.460 0.104 0.000 0.975 146 Y HN -0.138 nan 8.280 nan 0.000 0.498 147 V N 0.924 120.537 119.914 -0.501 0.000 2.343 147 V HA -0.313 3.724 4.120 -0.138 0.000 0.247 147 V C 2.806 178.775 176.094 -0.209 0.000 1.051 147 V CA 1.972 63.958 62.300 -0.524 0.000 1.036 147 V CB -1.778 29.767 31.823 -0.463 0.000 0.654 147 V HN 0.575 nan 8.190 nan 0.000 0.451 148 A N 0.580 123.379 122.820 -0.035 0.000 1.902 148 A HA -0.088 4.149 4.320 -0.138 0.000 0.217 148 A C 2.436 180.015 177.584 -0.009 0.000 1.181 148 A CA 1.960 54.002 52.037 0.008 0.000 0.623 148 A CB -1.267 17.773 19.000 0.065 0.000 0.818 148 A HN 0.528 nan 8.150 nan 0.000 0.443 149 G N -0.996 107.841 108.800 0.062 0.000 2.418 149 G HA2 -0.176 3.701 3.960 -0.138 0.000 0.217 149 G HA3 -0.176 3.701 3.960 -0.138 0.000 0.217 149 G C 1.576 176.231 174.900 -0.408 0.000 1.158 149 G CA 1.689 46.857 45.100 0.113 0.000 0.771 149 G HN 0.436 nan 8.290 nan 0.000 0.545 150 T N 1.334 115.502 114.554 -0.643 0.000 2.746 150 T HA -0.118 4.149 4.350 -0.138 0.000 0.267 150 T C 2.833 177.256 174.700 -0.463 0.000 1.039 150 T CA 1.597 63.147 62.100 -0.918 0.000 1.142 150 T CB -0.299 68.204 68.868 -0.608 0.000 0.866 150 T HN 0.272 nan 8.240 nan 0.000 0.444 151 S N 1.245 116.786 115.700 -0.265 0.000 2.382 151 S HA 0.065 4.452 4.470 -0.138 0.000 0.228 151 S C 2.033 176.592 174.600 -0.068 0.000 1.027 151 S CA 0.772 58.895 58.200 -0.128 0.000 0.991 151 S CB -0.423 62.729 63.200 -0.081 0.000 0.823 151 S HN 0.344 nan 8.310 nan 0.000 0.469 152 L N 0.986 122.173 121.223 -0.060 0.000 2.056 152 L HA -0.099 4.158 4.340 -0.138 0.000 0.207 152 L C 2.826 179.705 176.870 0.015 0.000 1.078 152 L CA 1.115 55.970 54.840 0.026 0.000 0.749 152 L CB -0.753 41.363 42.059 0.095 0.000 0.901 152 L HN 0.336 nan 8.230 nan 0.000 0.433 153 A N -0.278 122.485 122.820 -0.094 0.000 1.883 153 A HA -0.174 4.063 4.320 -0.138 0.000 0.217 153 A C 2.288 179.879 177.584 0.012 0.000 1.186 153 A CA 1.987 53.991 52.037 -0.055 0.000 0.624 153 A CB -0.798 18.078 19.000 -0.208 0.000 0.822 153 A HN 0.219 nan 8.150 nan 0.000 0.444 154 V N -0.353 119.560 119.914 -0.002 0.000 2.379 154 V HA -0.170 3.867 4.120 -0.138 0.000 0.245 154 V C 3.051 179.287 176.094 0.238 0.000 1.044 154 V CA 1.701 64.075 62.300 0.123 0.000 1.036 154 V CB -1.224 30.662 31.823 0.105 0.000 0.664 154 V HN 0.619 nan 8.190 nan 0.000 0.453 155 A N 0.909 123.835 122.820 0.177 0.000 1.917 155 A HA -0.274 3.963 4.320 -0.138 0.000 0.219 155 A C 2.580 180.283 177.584 0.199 0.000 1.182 155 A CA 2.504 54.672 52.037 0.219 0.000 0.633 155 A CB -0.945 18.138 19.000 0.137 0.000 0.819 155 A HN 0.702 nan 8.150 nan 0.000 0.448 156 S N 0.036 115.805 115.700 0.116 0.000 2.402 156 S HA -0.158 4.229 4.470 -0.138 0.000 0.233 156 S C 1.821 176.413 174.600 -0.014 0.000 1.030 156 S CA 1.601 59.831 58.200 0.051 0.000 1.003 156 S CB -0.779 62.445 63.200 0.041 0.000 0.813 156 S HN 0.486 nan 8.310 nan 0.000 0.477 157 L N -1.061 120.132 121.223 -0.051 0.000 2.201 157 L HA 0.086 4.343 4.340 -0.138 0.000 0.212 157 L C 1.459 178.045 176.870 -0.473 0.000 1.105 157 L CA 1.117 55.779 54.840 -0.298 0.000 0.775 157 L CB -0.401 41.384 42.059 -0.457 0.000 0.913 157 L HN 0.329 nan 8.230 nan 0.000 0.440 158 F N -0.416 119.533 119.950 -0.001 0.000 2.639 158 F HA 0.361 4.805 4.527 -0.138 0.000 0.302 158 F C 1.030 176.810 175.800 -0.033 0.000 1.097 158 F CA -0.492 57.504 58.000 -0.007 0.000 1.294 158 F CB -0.079 38.922 39.000 0.001 0.000 1.027 158 F HN -0.147 nan 8.300 nan 0.000 0.550 159 A N 0.447 123.282 122.820 0.025 0.000 2.303 159 A HA 0.630 4.867 4.320 -0.138 0.000 0.317 159 A C -2.455 174.970 177.584 -0.265 0.000 1.149 159 A CA -1.862 50.084 52.037 -0.153 0.000 0.822 159 A CB 0.114 18.970 19.000 -0.239 0.000 1.131 159 A HN -0.120 nan 8.150 nan 0.000 0.493 160 P HA 0.132 nan 4.420 nan 0.000 0.258 160 P C 0.477 177.607 177.300 -0.285 0.000 1.172 160 P CA 1.173 64.098 63.100 -0.291 0.000 0.762 160 P CB 0.546 32.074 31.700 -0.286 0.000 0.764 161 G N 2.368 111.080 108.800 -0.147 0.000 3.247 161 G HA2 0.605 4.482 3.960 -0.138 0.000 0.226 161 G HA3 0.605 4.482 3.960 -0.138 0.000 0.226 161 G C -0.164 174.682 174.900 -0.089 0.000 1.220 161 G CA -0.467 44.584 45.100 -0.081 0.000 0.875 161 G HN 0.552 nan 8.290 nan 0.000 0.606 162 G N -0.697 108.084 108.800 -0.030 0.000 2.554 162 G HA2 0.332 4.209 3.960 -0.138 0.000 0.238 162 G HA3 0.332 4.209 3.960 -0.138 0.000 0.238 162 G C 0.438 175.100 174.900 -0.398 0.000 1.259 162 G CA 0.614 45.650 45.100 -0.107 0.000 0.843 162 G HN 0.885 nan 8.290 nan 0.000 0.582 163 N N -0.349 118.213 118.700 -0.230 0.000 2.741 163 N HA -0.236 4.421 4.740 -0.138 0.000 0.250 163 N C 1.410 176.799 175.510 -0.202 0.000 1.115 163 N CA 1.855 54.775 53.050 -0.217 0.000 0.724 163 N CB -1.287 37.043 38.487 -0.261 0.000 1.090 163 N HN 1.981 nan 8.380 nan 0.000 0.558 164 G N -0.594 108.108 108.800 -0.164 0.000 2.179 164 G HA2 -0.347 3.530 3.960 -0.138 0.000 0.257 164 G HA3 -0.347 3.530 3.960 -0.138 0.000 0.257 164 G C 0.105 174.931 174.900 -0.122 0.000 1.010 164 G CA 1.237 46.270 45.100 -0.111 0.000 0.736 164 G HN 0.613 nan 8.290 nan 0.000 0.513 165 Q N -1.440 118.234 119.800 -0.209 0.000 2.852 165 Q HA 0.788 5.045 4.340 -0.138 0.000 0.262 165 Q C 0.486 176.434 176.000 -0.085 0.000 1.051 165 Q CA -1.097 54.620 55.803 -0.143 0.000 0.894 165 Q CB 1.093 29.725 28.738 -0.177 0.000 1.381 165 Q HN 0.291 nan 8.270 nan 0.000 0.501 166 L N 0.251 121.477 121.223 0.005 0.000 2.379 166 L HA 0.679 4.936 4.340 -0.138 0.000 0.269 166 L C 0.482 177.403 176.870 0.086 0.000 1.084 166 L CA -0.375 54.468 54.840 0.006 0.000 0.802 166 L CB 0.903 42.957 42.059 -0.009 0.000 1.175 166 L HN 0.876 nan 8.230 nan 0.000 0.448 167 G N 1.383 110.187 108.800 0.007 0.000 2.730 167 G HA2 -0.166 3.711 3.960 -0.138 0.000 0.686 167 G HA3 -0.166 3.711 3.960 -0.138 0.000 0.686 167 G C -0.684 174.252 174.900 0.061 0.000 1.343 167 G CA -0.819 44.272 45.100 -0.014 0.000 0.826 167 G HN 0.549 nan 8.290 nan 0.000 0.582 168 S N 0.226 115.917 115.700 -0.016 0.000 2.422 168 S HA 0.611 4.998 4.470 -0.138 0.000 0.308 168 S C 0.785 175.347 174.600 -0.063 0.000 1.097 168 S CA 0.211 58.413 58.200 0.003 0.000 1.099 168 S CB 1.738 64.934 63.200 -0.008 0.000 0.976 168 S HN 1.742 nan 8.310 nan 0.000 0.471 169 G N 2.300 111.062 108.800 -0.062 0.000 3.964 169 G HA2 0.461 4.338 3.960 -0.138 0.000 0.289 169 G HA3 0.461 4.338 3.960 -0.138 0.000 0.289 169 G C 0.474 175.371 174.900 -0.004 0.000 1.176 169 G CA -0.563 44.465 45.100 -0.120 0.000 1.553 169 G HN 0.853 nan 8.290 nan 0.000 0.588 170 I N -1.616 118.954 120.570 -0.001 0.000 4.442 170 I HA 0.532 4.619 4.170 -0.138 0.000 0.331 170 I C 0.731 176.841 176.117 -0.011 0.000 1.364 170 I CA -0.176 61.126 61.300 0.003 0.000 1.207 170 I CB 0.399 38.392 38.000 -0.012 0.000 1.298 170 I HN 0.424 nan 8.210 nan 0.000 0.463 171 G N 2.222 111.034 108.800 0.020 0.000 2.716 171 G HA2 -0.274 3.604 3.960 -0.138 0.000 0.686 171 G HA3 -0.274 3.604 3.960 -0.138 0.000 0.686 171 G C 0.002 174.929 174.900 0.044 0.000 1.337 171 G CA -0.032 45.087 45.100 0.032 0.000 0.829 171 G HN 0.659 nan 8.290 nan 0.000 0.599 172 W N 1.048 122.327 121.300 -0.035 0.000 2.525 172 W HA 0.061 4.637 4.660 -0.140 0.000 0.259 172 W C 1.453 177.969 176.519 -0.005 0.000 1.253 172 W CA 1.827 59.172 57.345 -0.001 0.000 1.262 172 W CB -1.103 28.350 29.460 -0.012 0.000 1.122 172 W HN 1.109 nan 8.180 nan 0.000 0.607 173 V N -0.452 119.008 119.914 -0.756 0.000 3.647 173 V HA 0.183 4.220 4.120 -0.138 0.000 0.279 173 V C 1.417 177.383 176.094 -0.214 0.000 1.314 173 V CA 0.193 62.008 62.300 -0.809 0.000 1.125 173 V CB -1.062 30.085 31.823 -1.126 0.000 0.907 173 V HN 0.197 nan 8.190 nan 0.000 0.434 174 L N -1.492 119.639 121.223 -0.154 0.000 3.717 174 L HA -0.213 4.044 4.340 -0.138 0.000 0.414 174 L C -0.179 176.608 176.870 -0.139 0.000 1.228 174 L CA -0.006 54.772 54.840 -0.104 0.000 0.918 174 L CB -2.697 39.294 42.059 -0.113 0.000 1.865 174 L HN 0.335 nan 8.230 nan 0.000 0.922 175 Y N 1.427 121.600 120.300 -0.212 0.000 2.721 175 Y HA 0.153 4.620 4.550 -0.139 0.000 0.329 175 Y C -1.110 174.594 175.900 -0.327 0.000 1.211 175 Y CA -2.103 55.851 58.100 -0.242 0.000 1.512 175 Y CB -0.178 38.253 38.460 -0.048 0.000 1.249 175 Y HN 0.110 nan 8.280 nan 0.000 0.549 176 P HA 0.221 nan 4.420 nan 0.000 0.278 176 P C -2.305 174.954 177.300 -0.067 0.000 1.258 176 P CA -1.985 60.983 63.100 -0.220 0.000 0.811 176 P CB 1.181 32.696 31.700 -0.308 0.000 1.063 177 P HA -0.003 nan 4.420 nan 0.000 0.233 177 P C 1.573 178.878 177.300 0.009 0.000 1.167 177 P CA 0.209 63.321 63.100 0.021 0.000 0.770 177 P CB -0.141 31.587 31.700 0.047 0.000 0.837 178 L N 0.828 122.060 121.223 0.016 0.000 1.990 178 L HA -0.236 4.021 4.340 -0.138 0.000 0.213 178 L C 2.298 179.163 176.870 -0.008 0.000 1.072 178 L CA 2.589 57.442 54.840 0.020 0.000 0.755 178 L CB -1.388 40.697 42.059 0.044 0.000 0.889 178 L HN 0.040 nan 8.230 nan 0.000 0.432 179 S N -2.236 113.434 115.700 -0.050 0.000 2.383 179 S HA -0.181 4.206 4.470 -0.138 0.000 0.227 179 S C 1.894 176.456 174.600 -0.063 0.000 1.026 179 S CA 1.334 59.488 58.200 -0.077 0.000 0.981 179 S CB -1.471 61.634 63.200 -0.158 0.000 0.818 179 S HN 0.681 nan 8.310 nan 0.000 0.472 180 T N 0.228 114.752 114.554 -0.050 0.000 3.023 180 T HA 0.057 4.324 4.350 -0.138 0.000 0.266 180 T C 1.851 176.548 174.700 -0.005 0.000 1.093 180 T CA 1.016 63.109 62.100 -0.012 0.000 1.129 180 T CB -0.508 68.383 68.868 0.039 0.000 0.899 180 T HN 0.625 nan 8.240 nan 0.000 0.491 181 S N -0.085 115.614 115.700 -0.001 0.000 2.524 181 S HA 0.213 4.600 4.470 -0.138 0.000 0.215 181 S C 0.449 175.049 174.600 0.001 0.000 0.986 181 S CA -0.465 57.737 58.200 0.003 0.000 0.911 181 S CB -0.298 62.909 63.200 0.013 0.000 0.805 181 S HN 0.501 nan 8.310 nan 0.000 0.501 182 E N 3.520 123.719 120.200 -0.001 0.000 2.480 182 E HA 0.179 4.446 4.350 -0.138 0.000 0.258 182 E C 0.246 176.841 176.600 -0.008 0.000 0.984 182 E CA 0.038 56.441 56.400 0.004 0.000 0.930 182 E CB 0.436 30.142 29.700 0.010 0.000 0.936 182 E HN 0.532 nan 8.360 nan 0.000 0.466 183 S N 3.144 118.835 115.700 -0.015 0.000 2.608 183 S HA 0.687 5.074 4.470 -0.138 0.000 0.261 183 S C 0.872 175.453 174.600 -0.032 0.000 1.314 183 S CA -0.471 57.717 58.200 -0.020 0.000 0.992 183 S CB 1.034 64.219 63.200 -0.026 0.000 0.935 183 S HN 1.114 nan 8.310 nan 0.000 0.564 184 G N 0.576 109.368 108.800 -0.015 0.000 2.693 184 G HA2 -0.210 3.667 3.960 -0.138 0.000 0.226 184 G HA3 -0.210 3.667 3.960 -0.138 0.000 0.226 184 G C -0.190 174.726 174.900 0.028 0.000 1.354 184 G CA 0.310 45.392 45.100 -0.029 0.000 0.873 184 G HN 1.883 nan 8.290 nan 0.000 0.562 185 Y N -2.136 118.158 120.300 -0.009 0.000 2.557 185 Y HA 0.621 5.087 4.550 -0.139 0.000 0.247 185 Y C 2.318 178.209 175.900 -0.015 0.000 1.164 185 Y CA 0.811 58.899 58.100 -0.021 0.000 1.218 185 Y CB -0.267 38.192 38.460 -0.002 0.000 1.210 185 Y HN 0.859 nan 8.280 nan 0.000 0.529 186 S N 0.971 116.530 115.700 -0.235 0.000 2.372 186 S HA -0.246 4.141 4.470 -0.138 0.000 0.227 186 S C 1.784 176.359 174.600 -0.042 0.000 1.044 186 S CA 2.627 60.749 58.200 -0.130 0.000 1.050 186 S CB -0.695 62.429 63.200 -0.126 0.000 0.901 186 S HN 0.658 nan 8.310 nan 0.000 0.447 187 T N 1.849 116.375 114.554 -0.047 0.000 2.867 187 T HA -0.060 4.207 4.350 -0.138 0.000 0.268 187 T C 1.375 176.010 174.700 -0.108 0.000 1.057 187 T CA 1.379 63.444 62.100 -0.059 0.000 1.136 187 T CB -0.444 68.391 68.868 -0.055 0.000 0.874 187 T HN 0.538 nan 8.240 nan 0.000 0.466 188 D N 1.287 121.616 120.400 -0.119 0.000 2.149 188 D HA 0.017 4.574 4.640 -0.138 0.000 0.201 188 D C 2.201 178.262 176.300 -0.399 0.000 0.972 188 D CA 0.693 54.503 54.000 -0.316 0.000 0.835 188 D CB -0.191 40.457 40.800 -0.253 0.000 0.966 188 D HN 0.334 nan 8.370 nan 0.000 0.476 189 L N 1.160 122.353 121.223 -0.049 0.000 2.042 189 L HA -0.182 4.075 4.340 -0.138 0.000 0.210 189 L C 2.725 179.639 176.870 0.073 0.000 1.076 189 L CA 1.152 56.063 54.840 0.117 0.000 0.749 189 L CB -0.511 41.657 42.059 0.182 0.000 0.893 189 L HN -0.017 nan 8.230 nan 0.000 0.432 190 A N 0.266 123.089 122.820 0.006 0.000 1.902 190 A HA -0.195 4.042 4.320 -0.138 0.000 0.217 190 A C 2.201 179.764 177.584 -0.036 0.000 1.181 190 A CA 1.626 53.667 52.037 0.008 0.000 0.623 190 A CB -0.650 18.346 19.000 -0.006 0.000 0.818 190 A HN 0.361 nan 8.150 nan 0.000 0.443 191 I N -1.574 118.921 120.570 -0.124 0.000 2.252 191 I HA -0.218 3.869 4.170 -0.138 0.000 0.245 191 I C 2.172 178.295 176.117 0.009 0.000 1.102 191 I CA 1.059 62.258 61.300 -0.169 0.000 1.385 191 I CB -0.338 37.520 38.000 -0.236 0.000 1.064 191 I HN 0.266 nan 8.210 nan 0.000 0.414 192 F N 1.083 121.109 119.950 0.127 0.000 2.134 192 F HA -0.210 4.239 4.527 -0.130 0.000 0.299 192 F C 2.646 178.535 175.800 0.147 0.000 1.097 192 F CA 0.971 59.083 58.000 0.188 0.000 1.264 192 F CB -1.504 37.579 39.000 0.139 0.000 1.001 192 F HN 0.027 nan 8.300 nan 0.000 0.479 193 A N 0.100 123.090 122.820 0.284 0.000 1.892 193 A HA -0.174 4.063 4.320 -0.138 0.000 0.218 193 A C 2.452 180.208 177.584 0.287 0.000 1.188 193 A CA 2.300 54.496 52.037 0.265 0.000 0.631 193 A CB -1.284 17.839 19.000 0.205 0.000 0.822 193 A HN 0.191 nan 8.150 nan 0.000 0.447 194 V N -0.478 119.445 119.914 0.015 0.000 2.427 194 V HA -0.226 3.811 4.120 -0.138 0.000 0.248 194 V C 2.419 178.398 176.094 -0.192 0.000 1.051 194 V CA 1.928 64.025 62.300 -0.339 0.000 1.048 194 V CB -1.091 30.319 31.823 -0.689 0.000 0.666 194 V HN 0.633 nan 8.190 nan 0.000 0.456 195 H N 0.014 119.083 119.070 -0.001 0.000 2.319 195 H HA -0.123 4.350 4.556 -0.138 0.000 0.297 195 H C 2.321 177.697 175.328 0.081 0.000 1.097 195 H CA 1.940 58.019 56.048 0.051 0.000 1.285 195 H CB -0.264 29.581 29.762 0.137 0.000 1.368 195 H HN 0.332 nan 8.280 nan 0.000 0.495 196 L N -0.345 121.037 121.223 0.266 0.000 2.056 196 L HA -0.162 4.095 4.340 -0.138 0.000 0.207 196 L C 2.857 179.882 176.870 0.260 0.000 1.078 196 L CA 1.148 56.132 54.840 0.240 0.000 0.749 196 L CB -0.497 41.705 42.059 0.239 0.000 0.901 196 L HN 0.186 nan 8.230 nan 0.000 0.433 197 S N 0.372 116.237 115.700 0.276 0.000 2.359 197 S HA -0.200 4.187 4.470 -0.138 0.000 0.222 197 S C 2.083 176.771 174.600 0.147 0.000 1.038 197 S CA 1.741 60.065 58.200 0.206 0.000 1.051 197 S CB -0.677 62.481 63.200 -0.070 0.000 0.944 197 S HN 0.515 nan 8.310 nan 0.000 0.433 198 G N 0.736 109.587 108.800 0.086 0.000 2.469 198 G HA2 -0.099 3.778 3.960 -0.138 0.000 0.219 198 G HA3 -0.099 3.778 3.960 -0.138 0.000 0.219 198 G C 1.695 176.660 174.900 0.109 0.000 1.150 198 G CA 1.197 46.343 45.100 0.077 0.000 0.763 198 G HN 0.770 nan 8.290 nan 0.000 0.561 199 A N 0.537 123.438 122.820 0.136 0.000 1.873 199 A HA 0.005 4.242 4.320 -0.138 0.000 0.215 199 A C 2.647 180.327 177.584 0.160 0.000 1.186 199 A CA 2.275 54.393 52.037 0.135 0.000 0.616 199 A CB -0.954 18.127 19.000 0.135 0.000 0.823 199 A HN 0.479 nan 8.150 nan 0.000 0.442 200 S N -0.159 115.664 115.700 0.204 0.000 2.365 200 S HA -0.183 4.204 4.470 -0.138 0.000 0.225 200 S C 2.238 176.978 174.600 0.233 0.000 1.039 200 S CA 2.274 60.628 58.200 0.258 0.000 1.033 200 S CB -0.487 62.915 63.200 0.337 0.000 0.887 200 S HN 0.568 nan 8.310 nan 0.000 0.447 201 S N 1.086 116.889 115.700 0.172 0.000 2.368 201 S HA 0.028 4.415 4.470 -0.138 0.000 0.225 201 S C 1.790 176.459 174.600 0.116 0.000 1.030 201 S CA 1.447 59.716 58.200 0.115 0.000 0.999 201 S CB -0.462 62.748 63.200 0.016 0.000 0.844 201 S HN 0.540 nan 8.310 nan 0.000 0.459 202 I N 1.477 122.108 120.570 0.102 0.000 2.202 202 I HA -0.170 3.917 4.170 -0.138 0.000 0.242 202 I C 2.076 178.254 176.117 0.100 0.000 1.091 202 I CA 1.016 62.365 61.300 0.082 0.000 1.368 202 I CB -0.363 37.680 38.000 0.071 0.000 1.058 202 I HN 0.230 nan 8.210 nan 0.000 0.410 203 L N 0.260 121.558 121.223 0.125 0.000 2.042 203 L HA -0.187 4.070 4.340 -0.138 0.000 0.210 203 L C 2.700 179.672 176.870 0.170 0.000 1.076 203 L CA 1.745 56.665 54.840 0.133 0.000 0.749 203 L CB -1.450 40.701 42.059 0.153 0.000 0.893 203 L HN 0.360 nan 8.230 nan 0.000 0.432 204 G N -0.250 108.685 108.800 0.225 0.000 2.459 204 G HA2 -0.288 3.589 3.960 -0.138 0.000 0.217 204 G HA3 -0.288 3.589 3.960 -0.138 0.000 0.217 204 G C 1.767 176.829 174.900 0.270 0.000 1.183 204 G CA 0.945 46.199 45.100 0.256 0.000 0.776 204 G HN 0.485 nan 8.290 nan 0.000 0.552 205 A N 0.541 123.550 122.820 0.315 0.000 1.933 205 A HA 0.055 4.292 4.320 -0.138 0.000 0.218 205 A C 2.422 180.025 177.584 0.032 0.000 1.175 205 A CA 1.307 53.470 52.037 0.210 0.000 0.628 205 A CB -0.331 18.692 19.000 0.040 0.000 0.814 205 A HN 0.403 nan 8.150 nan 0.000 0.444 206 I N -0.275 120.324 120.570 0.047 0.000 2.142 206 I HA -0.276 3.811 4.170 -0.138 0.000 0.240 206 I C 2.412 178.619 176.117 0.149 0.000 1.078 206 I CA 1.288 62.617 61.300 0.048 0.000 1.343 206 I CB -0.505 37.525 38.000 0.049 0.000 1.046 206 I HN 0.319 nan 8.210 nan 0.000 0.405 207 N N 0.693 119.513 118.700 0.200 0.000 2.036 207 N HA -0.195 4.462 4.740 -0.138 0.000 0.195 207 N C 1.851 177.407 175.510 0.078 0.000 1.037 207 N CA 1.600 54.768 53.050 0.196 0.000 0.855 207 N CB -0.202 38.386 38.487 0.168 0.000 1.033 207 N HN 0.206 nan 8.380 nan 0.000 0.423 208 M N 0.290 119.914 119.600 0.041 0.000 2.117 208 M HA -0.089 4.308 4.480 -0.138 0.000 0.262 208 M C 2.286 178.656 176.300 0.116 0.000 1.065 208 M CA 1.014 56.330 55.300 0.026 0.000 1.114 208 M CB -0.999 31.593 32.600 -0.013 0.000 1.361 208 M HN 0.125 nan 8.290 nan 0.000 0.408 209 I N -0.078 120.525 120.570 0.055 0.000 2.202 209 I HA -0.243 3.844 4.170 -0.138 0.000 0.242 209 I C 2.316 178.559 176.117 0.209 0.000 1.091 209 I CA 1.308 62.673 61.300 0.109 0.000 1.368 209 I CB -0.515 37.263 38.000 -0.370 0.000 1.058 209 I HN 0.301 nan 8.210 nan 0.000 0.410 210 T N -0.172 114.455 114.554 0.123 0.000 2.746 210 T HA -0.163 4.104 4.350 -0.138 0.000 0.267 210 T C 1.888 176.595 174.700 0.013 0.000 1.039 210 T CA 2.008 64.164 62.100 0.094 0.000 1.142 210 T CB -0.454 68.479 68.868 0.107 0.000 0.866 210 T HN 0.350 nan 8.240 nan 0.000 0.444 211 T N 1.769 116.314 114.554 -0.016 0.000 2.708 211 T HA -0.049 4.218 4.350 -0.138 0.000 0.266 211 T C 1.565 176.235 174.700 -0.049 0.000 1.037 211 T CA 1.047 63.103 62.100 -0.074 0.000 1.146 211 T CB -0.574 68.242 68.868 -0.087 0.000 0.865 211 T HN 0.343 nan 8.240 nan 0.000 0.435 212 F N 1.250 121.115 119.950 -0.142 0.000 2.171 212 F HA 0.030 4.474 4.527 -0.139 0.000 0.300 212 F C 1.848 177.463 175.800 -0.308 0.000 1.090 212 F CA 1.103 58.935 58.000 -0.279 0.000 1.293 212 F CB -0.240 38.529 39.000 -0.385 0.000 1.013 212 F HN 0.057 nan 8.300 nan 0.000 0.486 213 L N -0.576 120.692 121.223 0.075 0.000 2.249 213 L HA -0.076 4.181 4.340 -0.138 0.000 0.207 213 L C 1.700 178.546 176.870 -0.041 0.000 1.090 213 L CA 0.654 55.522 54.840 0.047 0.000 0.802 213 L CB -0.451 41.735 42.059 0.213 0.000 0.947 213 L HN 0.088 nan 8.230 nan 0.000 0.453 214 N N -0.616 118.052 118.700 -0.053 0.000 2.482 214 N HA 0.106 4.763 4.740 -0.138 0.000 0.179 214 N C 1.265 176.703 175.510 -0.120 0.000 1.039 214 N CA 0.817 53.825 53.050 -0.071 0.000 0.884 214 N CB 0.299 38.751 38.487 -0.059 0.000 1.113 214 N HN 0.232 nan 8.380 nan 0.000 0.440 215 M N 0.479 119.985 119.600 -0.157 0.000 2.560 215 M HA 0.241 4.638 4.480 -0.138 0.000 0.297 215 M C -0.137 176.029 176.300 -0.224 0.000 1.201 215 M CA -0.186 55.009 55.300 -0.175 0.000 0.973 215 M CB 0.676 33.172 32.600 -0.174 0.000 1.401 215 M HN -0.157 nan 8.290 nan 0.000 0.497 216 R N 1.123 121.466 120.500 -0.262 0.000 2.738 216 R HA 0.447 4.704 4.340 -0.138 0.000 0.268 216 R C 0.376 176.531 176.300 -0.242 0.000 1.062 216 R CA -0.191 55.728 56.100 -0.302 0.000 1.158 216 R CB 0.582 30.668 30.300 -0.357 0.000 1.046 216 R HN 0.282 nan 8.270 nan 0.000 0.493 217 A N 3.612 126.277 122.820 -0.259 0.000 2.407 217 A HA 0.267 4.504 4.320 -0.138 0.000 0.248 217 A C -2.051 175.442 177.584 -0.152 0.000 1.082 217 A CA -1.282 50.626 52.037 -0.215 0.000 0.785 217 A CB -0.179 18.669 19.000 -0.254 0.000 1.020 217 A HN 0.417 nan 8.150 nan 0.000 0.489 218 P HA 0.273 nan 4.420 nan 0.000 0.265 218 P C 1.092 178.349 177.300 -0.071 0.000 1.193 218 P CA 1.714 64.766 63.100 -0.079 0.000 0.765 218 P CB 0.690 32.356 31.700 -0.057 0.000 0.823 219 G N 2.722 111.486 108.800 -0.060 0.000 2.336 219 G HA2 -0.322 3.555 3.960 -0.138 0.000 0.233 219 G HA3 -0.322 3.555 3.960 -0.138 0.000 0.233 219 G C 0.356 175.221 174.900 -0.058 0.000 1.053 219 G CA 0.164 45.236 45.100 -0.048 0.000 0.625 219 G HN 0.580 nan 8.290 nan 0.000 0.511 220 M N 3.352 122.897 119.600 -0.092 0.000 2.922 220 M HA 0.533 4.930 4.480 -0.138 0.000 0.294 220 M C 0.894 177.123 176.300 -0.120 0.000 1.556 220 M CA 0.713 55.944 55.300 -0.114 0.000 1.568 220 M CB -0.342 32.153 32.600 -0.174 0.000 1.462 220 M HN 0.362 nan 8.290 nan 0.000 0.489 221 T N 2.475 116.990 114.554 -0.065 0.000 2.828 221 T HA 0.190 4.457 4.350 -0.138 0.000 0.290 221 T C 1.180 175.852 174.700 -0.046 0.000 1.019 221 T CA -0.452 61.617 62.100 -0.052 0.000 1.031 221 T CB 0.779 69.649 68.868 0.004 0.000 1.001 221 T HN 0.819 nan 8.240 nan 0.000 0.531 222 M N 1.355 120.915 119.600 -0.066 0.000 2.213 222 M HA -0.046 4.351 4.480 -0.138 0.000 0.263 222 M C 1.442 177.949 176.300 0.345 0.000 1.062 222 M CA 1.772 57.089 55.300 0.030 0.000 1.105 222 M CB -0.193 32.428 32.600 0.037 0.000 1.385 222 M HN 0.773 nan 8.290 nan 0.000 0.417 223 H N -1.263 118.013 119.070 0.344 0.000 2.533 223 H HA 0.090 4.563 4.556 -0.138 0.000 0.271 223 H C 0.972 176.433 175.328 0.221 0.000 1.000 223 H CA 0.100 56.377 56.048 0.382 0.000 1.149 223 H CB 0.323 30.225 29.762 0.234 0.000 1.375 223 H HN 0.134 nan 8.280 nan 0.000 0.582 224 K N 0.380 120.924 120.400 0.240 0.000 2.402 224 K HA 0.153 4.390 4.320 -0.138 0.000 0.203 224 K C -0.039 176.625 176.600 0.107 0.000 1.077 224 K CA 0.028 56.351 56.287 0.061 0.000 1.051 224 K CB 1.275 33.781 32.500 0.009 0.000 0.907 224 K HN 0.001 nan 8.250 nan 0.000 0.554 225 V N 4.931 124.986 119.914 0.235 0.000 2.585 225 V HA 0.042 4.079 4.120 -0.138 0.000 0.296 225 V C -2.179 174.193 176.094 0.462 0.000 1.035 225 V CA -1.187 61.218 62.300 0.175 0.000 1.084 225 V CB 0.366 32.091 31.823 -0.163 0.000 0.953 225 V HN 0.049 nan 8.190 nan 0.000 0.483 226 P HA 0.113 nan 4.420 nan 0.000 0.269 226 P C 1.028 178.763 177.300 0.724 0.000 1.209 226 P CA -0.072 63.307 63.100 0.466 0.000 0.776 226 P CB 0.554 32.427 31.700 0.288 0.000 0.876 227 L N 1.258 122.946 121.223 0.776 0.000 2.081 227 L HA -0.219 4.038 4.340 -0.138 0.000 0.212 227 L C 2.182 179.456 176.870 0.672 0.000 1.080 227 L CA 1.562 56.820 54.840 0.696 0.000 0.754 227 L CB -0.647 41.737 42.059 0.542 0.000 0.893 227 L HN 0.368 nan 8.230 nan 0.000 0.433 228 F N 0.760 121.031 119.950 0.536 0.000 2.134 228 F HA -0.239 4.204 4.527 -0.139 0.000 0.299 228 F C 2.390 178.456 175.800 0.443 0.000 1.097 228 F CA 1.275 59.460 58.000 0.307 0.000 1.264 228 F CB -0.285 38.718 39.000 0.004 0.000 1.001 228 F HN 0.002 nan 8.300 nan 0.000 0.479 229 A N -0.750 122.355 122.820 0.475 0.000 1.930 229 A HA -0.191 4.046 4.320 -0.138 0.000 0.217 229 A C 2.145 179.927 177.584 0.329 0.000 1.175 229 A CA 1.410 53.656 52.037 0.349 0.000 0.627 229 A CB -1.683 17.573 19.000 0.426 0.000 0.815 229 A HN 0.649 nan 8.150 nan 0.000 0.443 230 W N 0.946 122.476 121.300 0.383 0.000 2.358 230 W HA -0.220 4.358 4.660 -0.137 0.000 0.303 230 W C 3.028 179.652 176.519 0.176 0.000 1.208 230 W CA 2.048 59.564 57.345 0.285 0.000 1.274 230 W CB -0.091 29.530 29.460 0.267 0.000 1.138 230 W HN 0.503 nan 8.180 nan 0.000 0.515 231 S N -0.149 115.770 115.700 0.366 0.000 2.383 231 S HA -0.187 4.200 4.470 -0.138 0.000 0.227 231 S C 1.725 176.396 174.600 0.118 0.000 1.026 231 S CA 1.333 59.671 58.200 0.230 0.000 0.981 231 S CB -0.650 62.676 63.200 0.211 0.000 0.818 231 S HN 0.095 nan 8.310 nan 0.000 0.472 232 I N 0.632 121.187 120.570 -0.025 0.000 2.315 232 I HA 0.012 4.099 4.170 -0.138 0.000 0.248 232 I C 2.216 178.424 176.117 0.151 0.000 1.117 232 I CA 0.880 62.191 61.300 0.018 0.000 1.404 232 I CB -1.357 36.520 38.000 -0.206 0.000 1.071 232 I HN 0.304 nan 8.210 nan 0.000 0.419 233 F N 1.810 121.683 119.950 -0.129 0.000 2.084 233 F HA -0.155 4.288 4.527 -0.139 0.000 0.296 233 F C 2.484 178.316 175.800 0.055 0.000 1.111 233 F CA 1.438 59.264 58.000 -0.290 0.000 1.224 233 F CB -0.593 37.784 39.000 -1.038 0.000 0.991 233 F HN -0.190 nan 8.300 nan 0.000 0.471 234 V N -0.070 119.950 119.914 0.176 0.000 2.287 234 V HA -0.357 3.680 4.120 -0.138 0.000 0.248 234 V C 2.351 178.525 176.094 0.134 0.000 1.053 234 V CA 2.448 64.860 62.300 0.186 0.000 1.027 234 V CB -1.355 30.618 31.823 0.249 0.000 0.646 234 V HN 0.425 nan 8.190 nan 0.000 0.447 235 T N 0.450 115.069 114.554 0.108 0.000 2.665 235 T HA -0.231 4.036 4.350 -0.138 0.000 0.268 235 T C 2.061 176.727 174.700 -0.056 0.000 1.035 235 T CA 1.802 63.919 62.100 0.027 0.000 1.151 235 T CB -0.505 68.390 68.868 0.045 0.000 0.862 235 T HN 0.603 nan 8.240 nan 0.000 0.438 236 A N 0.246 123.074 122.820 0.013 0.000 1.940 236 A HA -0.110 4.127 4.320 -0.138 0.000 0.219 236 A C 2.074 179.538 177.584 -0.201 0.000 1.176 236 A CA 1.410 53.403 52.037 -0.074 0.000 0.631 236 A CB -1.113 17.865 19.000 -0.036 0.000 0.814 236 A HN 0.706 nan 8.150 nan 0.000 0.446 237 W N 0.089 121.305 121.300 -0.140 0.000 2.381 237 W HA -0.050 4.529 4.660 -0.135 0.000 0.301 237 W C 2.065 178.593 176.519 0.015 0.000 1.205 237 W CA 0.853 58.131 57.345 -0.111 0.000 1.285 237 W CB -0.299 29.045 29.460 -0.194 0.000 1.133 237 W HN 0.201 nan 8.180 nan 0.000 0.521 238 L N -0.253 121.130 121.223 0.267 0.000 2.083 238 L HA -0.237 4.020 4.340 -0.138 0.000 0.209 238 L C 2.108 179.113 176.870 0.226 0.000 1.083 238 L CA 1.272 56.295 54.840 0.305 0.000 0.752 238 L CB -1.002 41.143 42.059 0.144 0.000 0.899 238 L HN 0.064 nan 8.230 nan 0.000 0.433 239 I N -0.538 120.065 120.570 0.055 0.000 2.226 239 I HA -0.299 3.788 4.170 -0.138 0.000 0.245 239 I C 2.437 178.611 176.117 0.096 0.000 1.100 239 I CA 1.006 62.316 61.300 0.016 0.000 1.374 239 I CB -0.172 37.734 38.000 -0.158 0.000 1.057 239 I HN 0.198 nan 8.210 nan 0.000 0.413 240 L N 0.092 121.365 121.223 0.083 0.000 2.131 240 L HA -0.170 4.087 4.340 -0.138 0.000 0.210 240 L C 2.196 179.159 176.870 0.155 0.000 1.092 240 L CA 1.672 56.568 54.840 0.093 0.000 0.759 240 L CB -0.641 41.446 42.059 0.046 0.000 0.903 240 L HN 0.230 nan 8.230 nan 0.000 0.435 241 L N -1.885 119.468 121.223 0.216 0.000 2.127 241 L HA -0.056 4.201 4.340 -0.138 0.000 0.203 241 L C 2.378 179.466 176.870 0.364 0.000 1.080 241 L CA 1.082 56.049 54.840 0.211 0.000 0.768 241 L CB -0.196 41.851 42.059 -0.021 0.000 0.924 241 L HN 0.257 nan 8.230 nan 0.000 0.444 242 A N -0.482 122.612 122.820 0.457 0.000 1.898 242 A HA -0.108 4.129 4.320 -0.138 0.000 0.214 242 A C 2.017 179.844 177.584 0.404 0.000 1.183 242 A CA 0.753 53.073 52.037 0.472 0.000 0.622 242 A CB -0.437 18.762 19.000 0.332 0.000 0.824 242 A HN 0.310 nan 8.150 nan 0.000 0.444 243 L N -0.245 121.146 121.223 0.280 0.000 2.093 243 L HA -0.067 4.190 4.340 -0.138 0.000 0.208 243 L C -0.490 176.418 176.870 0.063 0.000 1.085 243 L CA 1.978 56.901 54.840 0.139 0.000 0.755 243 L CB -2.291 39.831 42.059 0.105 0.000 0.904 243 L HN 0.211 nan 8.230 nan 0.000 0.435 244 P HA -0.098 nan 4.420 nan 0.000 0.216 244 P C 2.157 179.489 177.300 0.054 0.000 1.150 244 P CA 0.893 64.035 63.100 0.071 0.000 0.837 244 P CB 0.117 31.864 31.700 0.079 0.000 0.786 245 V N -0.345 119.630 119.914 0.102 0.000 2.343 245 V HA -0.221 3.816 4.120 -0.138 0.000 0.247 245 V C 2.381 178.472 176.094 -0.005 0.000 1.051 245 V CA 1.600 63.947 62.300 0.079 0.000 1.036 245 V CB -1.258 30.707 31.823 0.237 0.000 0.654 245 V HN 0.065 nan 8.190 nan 0.000 0.451 246 L N 1.047 122.232 121.223 -0.063 0.000 2.046 246 L HA -0.091 4.166 4.340 -0.138 0.000 0.208 246 L C 2.454 179.184 176.870 -0.234 0.000 1.077 246 L CA 2.339 56.996 54.840 -0.305 0.000 0.747 246 L CB -0.973 40.575 42.059 -0.851 0.000 0.896 246 L HN 0.220 nan 8.230 nan 0.000 0.432 247 A N -0.562 122.179 122.820 -0.132 0.000 1.940 247 A HA -0.097 4.140 4.320 -0.138 0.000 0.219 247 A C 2.317 179.928 177.584 0.045 0.000 1.176 247 A CA 1.646 53.669 52.037 -0.023 0.000 0.631 247 A CB -1.538 17.523 19.000 0.101 0.000 0.814 247 A HN 0.548 nan 8.150 nan 0.000 0.446 248 G N -0.612 108.189 108.800 0.003 0.000 2.414 248 G HA2 0.045 3.922 3.960 -0.138 0.000 0.215 248 G HA3 0.045 3.922 3.960 -0.138 0.000 0.215 248 G C 1.813 176.709 174.900 -0.006 0.000 1.188 248 G CA 1.432 46.526 45.100 -0.008 0.000 0.783 248 G HN 0.815 nan 8.290 nan 0.000 0.537 249 A N 1.419 124.222 122.820 -0.029 0.000 1.903 249 A HA -0.167 4.070 4.320 -0.138 0.000 0.219 249 A C 2.452 180.146 177.584 0.183 0.000 1.191 249 A CA 2.112 54.172 52.037 0.038 0.000 0.638 249 A CB -0.577 18.307 19.000 -0.193 0.000 0.823 249 A HN 0.855 nan 8.150 nan 0.000 0.451 250 I N -3.924 116.672 120.570 0.044 0.000 2.876 250 I HA -0.026 4.061 4.170 -0.138 0.000 0.264 250 I C 1.882 178.052 176.117 0.088 0.000 1.204 250 I CA 1.661 62.972 61.300 0.019 0.000 1.485 250 I CB -0.704 37.174 38.000 -0.204 0.000 1.103 250 I HN 0.098 nan 8.210 nan 0.000 0.446 251 T N 1.608 116.255 114.554 0.154 0.000 2.821 251 T HA 0.004 4.271 4.350 -0.138 0.000 0.267 251 T C 1.889 176.710 174.700 0.202 0.000 1.046 251 T CA 1.736 63.982 62.100 0.244 0.000 1.139 251 T CB -0.226 68.781 68.868 0.233 0.000 0.871 251 T HN 0.327 nan 8.240 nan 0.000 0.454 252 M N 0.571 120.255 119.600 0.141 0.000 2.213 252 M HA 0.027 4.424 4.480 -0.138 0.000 0.263 252 M C 2.014 178.522 176.300 0.347 0.000 1.062 252 M CA 1.363 56.733 55.300 0.116 0.000 1.105 252 M CB -0.568 31.929 32.600 -0.172 0.000 1.385 252 M HN 0.194 nan 8.290 nan 0.000 0.417 253 L N -0.609 120.830 121.223 0.359 0.000 2.056 253 L HA -0.176 4.081 4.340 -0.138 0.000 0.207 253 L C 2.427 179.378 176.870 0.135 0.000 1.078 253 L CA 0.662 55.645 54.840 0.238 0.000 0.749 253 L CB -0.619 41.468 42.059 0.046 0.000 0.901 253 L HN 0.276 nan 8.230 nan 0.000 0.433 254 L N -0.097 121.203 121.223 0.128 0.000 2.093 254 L HA -0.170 4.087 4.340 -0.138 0.000 0.208 254 L C 2.703 179.651 176.870 0.130 0.000 1.085 254 L CA 2.195 57.087 54.840 0.085 0.000 0.755 254 L CB -0.487 41.656 42.059 0.138 0.000 0.904 254 L HN 0.421 nan 8.230 nan 0.000 0.435 255 T N -5.187 109.527 114.554 0.267 0.000 2.896 255 T HA -0.098 4.169 4.350 -0.138 0.000 0.263 255 T C 1.632 176.438 174.700 0.177 0.000 1.050 255 T CA 0.948 63.257 62.100 0.348 0.000 1.140 255 T CB -0.510 68.618 68.868 0.434 0.000 0.877 255 T HN 0.198 nan 8.240 nan 0.000 0.457 256 D N 1.408 121.907 120.400 0.165 0.000 2.182 256 D HA -0.008 4.549 4.640 -0.138 0.000 0.201 256 D C 2.439 178.753 176.300 0.024 0.000 0.986 256 D CA 0.908 54.958 54.000 0.084 0.000 0.847 256 D CB -0.158 40.725 40.800 0.138 0.000 0.942 256 D HN 0.455 nan 8.370 nan 0.000 0.467 257 R N -0.319 120.180 120.500 -0.001 0.000 2.093 257 R HA 0.129 4.386 4.340 -0.138 0.000 0.224 257 R C 1.316 177.530 176.300 -0.144 0.000 1.101 257 R CA 0.788 56.852 56.100 -0.061 0.000 0.979 257 R CB 0.149 30.406 30.300 -0.071 0.000 0.877 257 R HN 0.172 nan 8.270 nan 0.000 0.441 258 N N -1.089 117.446 118.700 -0.276 0.000 2.297 258 N HA 0.065 4.722 4.740 -0.138 0.000 0.208 258 N C -0.131 174.995 175.510 -0.639 0.000 1.176 258 N CA 0.476 53.183 53.050 -0.571 0.000 0.882 258 N CB 0.809 38.714 38.487 -0.971 0.000 1.134 258 N HN 0.052 nan 8.380 nan 0.000 0.489 259 F N 0.266 120.234 119.950 0.029 0.000 2.835 259 F HA 0.416 4.858 4.527 -0.141 0.000 0.342 259 F C 1.420 177.214 175.800 -0.011 0.000 1.202 259 F CA -0.621 57.390 58.000 0.018 0.000 1.240 259 F CB 0.495 39.517 39.000 0.036 0.000 1.005 259 F HN -0.007 nan 8.300 nan 0.000 0.507 260 G N 0.579 109.426 108.800 0.078 0.000 2.189 260 G HA2 -0.348 3.529 3.960 -0.138 0.000 0.267 260 G HA3 -0.348 3.529 3.960 -0.138 0.000 0.267 260 G C 0.599 175.471 174.900 -0.045 0.000 0.975 260 G CA 0.644 45.754 45.100 0.017 0.000 0.644 260 G HN 0.562 nan 8.290 nan 0.000 0.537 261 T N -1.718 112.797 114.554 -0.065 0.000 2.766 261 T HA 0.526 4.793 4.350 -0.138 0.000 0.295 261 T C 0.895 175.440 174.700 -0.258 0.000 1.024 261 T CA 1.049 62.989 62.100 -0.266 0.000 1.018 261 T CB 1.595 70.207 68.868 -0.427 0.000 1.002 261 T HN 1.309 nan 8.240 nan 0.000 0.532 262 T N -1.492 112.815 114.554 -0.411 0.000 3.748 262 T HA 0.309 4.576 4.350 -0.138 0.000 0.281 262 T C 0.500 175.029 174.700 -0.284 0.000 0.977 262 T CA -0.676 61.279 62.100 -0.242 0.000 1.056 262 T CB -0.838 67.941 68.868 -0.150 0.000 1.138 262 T HN 0.404 nan 8.240 nan 0.000 0.498 263 F N 1.059 120.805 119.950 -0.342 0.000 2.202 263 F HA 0.161 4.605 4.527 -0.139 0.000 0.301 263 F C 1.096 176.548 175.800 -0.581 0.000 1.082 263 F CA 1.008 58.636 58.000 -0.620 0.000 1.313 263 F CB -0.379 37.927 39.000 -1.158 0.000 1.024 263 F HN 0.412 nan 8.300 nan 0.000 0.495 264 F N -1.243 118.826 119.950 0.199 0.000 2.735 264 F HA 0.295 4.738 4.527 -0.139 0.000 0.308 264 F C -0.033 175.804 175.800 0.061 0.000 1.112 264 F CA -0.720 57.350 58.000 0.118 0.000 1.235 264 F CB -0.399 38.652 39.000 0.085 0.000 1.027 264 F HN -0.263 nan 8.300 nan 0.000 0.528 265 Q N 1.332 121.210 119.800 0.130 0.000 2.368 265 Q HA 0.323 4.580 4.340 -0.138 0.000 0.263 265 Q C -2.147 173.885 176.000 0.054 0.000 1.009 265 Q CA -2.121 53.730 55.803 0.080 0.000 0.818 265 Q CB 1.697 30.458 28.738 0.038 0.000 1.239 265 Q HN 0.033 nan 8.270 nan 0.000 0.464 266 P HA -0.204 nan 4.420 nan 0.000 0.218 266 P C 1.416 178.734 177.300 0.029 0.000 1.148 266 P CA 1.573 64.703 63.100 0.050 0.000 0.822 266 P CB 0.290 32.022 31.700 0.054 0.000 0.784 267 S N -1.124 114.589 115.700 0.022 0.000 2.419 267 S HA -0.068 4.319 4.470 -0.138 0.000 0.233 267 S C 2.002 176.601 174.600 -0.002 0.000 1.016 267 S CA 1.405 59.611 58.200 0.010 0.000 0.974 267 S CB -1.613 61.592 63.200 0.009 0.000 0.786 267 S HN 0.237 nan 8.310 nan 0.000 0.492 268 G N -0.588 108.205 108.800 -0.012 0.000 3.233 268 G HA2 0.477 4.354 3.960 -0.138 0.000 0.234 268 G HA3 0.477 4.354 3.960 -0.138 0.000 0.234 268 G C 0.915 175.795 174.900 -0.033 0.000 1.137 268 G CA -0.033 45.046 45.100 -0.035 0.000 0.763 268 G HN 1.393 nan 8.290 nan 0.000 0.549 269 G N -1.038 107.758 108.800 -0.007 0.000 2.141 269 G HA2 0.007 3.884 3.960 -0.138 0.000 0.231 269 G HA3 0.007 3.884 3.960 -0.138 0.000 0.231 269 G C 0.735 175.648 174.900 0.021 0.000 0.984 269 G CA 0.171 45.274 45.100 0.006 0.000 0.660 269 G HN 0.976 nan 8.290 nan 0.000 0.525 270 G N -0.856 107.960 108.800 0.027 0.000 2.588 270 G HA2 0.517 4.394 3.960 -0.138 0.000 0.281 270 G HA3 0.517 4.394 3.960 -0.138 0.000 0.281 270 G C -0.816 174.160 174.900 0.128 0.000 1.236 270 G CA 0.438 45.579 45.100 0.068 0.000 0.969 270 G HN 0.406 nan 8.290 nan 0.000 0.504 271 D N -0.907 119.619 120.400 0.210 0.000 2.602 271 D HA 0.379 4.936 4.640 -0.138 0.000 0.245 271 D C -1.901 174.586 176.300 0.312 0.000 1.325 271 D CA -1.849 52.281 54.000 0.217 0.000 0.952 271 D CB 2.241 43.155 40.800 0.190 0.000 1.317 271 D HN -0.050 nan 8.370 nan 0.000 0.577 272 P HA -0.108 nan 4.420 nan 0.000 0.218 272 P C 1.457 178.774 177.300 0.030 0.000 1.148 272 P CA 0.466 63.642 63.100 0.126 0.000 0.822 272 P CB 0.453 32.186 31.700 0.054 0.000 0.784 273 V N -0.547 119.407 119.914 0.066 0.000 2.759 273 V HA -0.187 3.850 4.120 -0.138 0.000 0.256 273 V C 2.287 178.443 176.094 0.103 0.000 1.080 273 V CA 1.175 63.487 62.300 0.021 0.000 1.101 273 V CB -1.132 30.727 31.823 0.060 0.000 0.698 273 V HN 0.084 nan 8.190 nan 0.000 0.477 274 L N -0.104 121.259 121.223 0.233 0.000 2.046 274 L HA -0.196 4.061 4.340 -0.138 0.000 0.208 274 L C 2.297 179.280 176.870 0.188 0.000 1.077 274 L CA 2.175 57.201 54.840 0.311 0.000 0.747 274 L CB -0.918 41.374 42.059 0.388 0.000 0.896 274 L HN 0.461 nan 8.230 nan 0.000 0.432 275 Y N 0.225 120.430 120.300 -0.158 0.000 2.165 275 Y HA -0.311 4.156 4.550 -0.139 0.000 0.286 275 Y C 2.558 178.246 175.900 -0.353 0.000 1.155 275 Y CA 2.232 59.989 58.100 -0.572 0.000 1.164 275 Y CB -0.299 37.347 38.460 -1.356 0.000 0.978 275 Y HN 0.388 nan 8.280 nan 0.000 0.513 276 Q N -1.031 118.569 119.800 -0.333 0.000 2.096 276 Q HA -0.244 4.013 4.340 -0.138 0.000 0.204 276 Q C 2.116 178.033 176.000 -0.138 0.000 0.982 276 Q CA 1.621 57.227 55.803 -0.328 0.000 0.850 276 Q CB -0.319 28.226 28.738 -0.321 0.000 0.901 276 Q HN 0.642 nan 8.270 nan 0.000 0.422 277 H N 0.111 119.181 119.070 0.001 0.000 2.353 277 H HA -0.087 4.386 4.556 -0.139 0.000 0.300 277 H C 2.148 177.346 175.328 -0.217 0.000 1.090 277 H CA 1.309 57.397 56.048 0.067 0.000 1.327 277 H CB -0.049 29.804 29.762 0.151 0.000 1.383 277 H HN 0.269 nan 8.280 nan 0.000 0.508 278 I N 0.479 120.966 120.570 -0.140 0.000 2.233 278 I HA -0.222 3.865 4.170 -0.138 0.000 0.243 278 I C 2.755 178.712 176.117 -0.268 0.000 1.093 278 I CA 0.451 61.613 61.300 -0.229 0.000 1.380 278 I CB -0.179 37.695 38.000 -0.210 0.000 1.067 278 I HN 0.163 nan 8.210 nan 0.000 0.413 279 L N 0.622 121.507 121.223 -0.563 0.000 1.989 279 L HA -0.223 4.034 4.340 -0.138 0.000 0.211 279 L C 2.187 178.843 176.870 -0.356 0.000 1.071 279 L CA 2.421 56.890 54.840 -0.618 0.000 0.749 279 L CB -1.034 40.361 42.059 -1.107 0.000 0.890 279 L HN 0.339 nan 8.230 nan 0.000 0.431 280 W N -1.280 119.927 121.300 -0.154 0.000 2.595 280 W HA -0.191 4.387 4.660 -0.136 0.000 0.257 280 W C 2.354 178.849 176.519 -0.041 0.000 1.267 280 W CA 0.214 57.513 57.345 -0.078 0.000 1.300 280 W CB -0.376 29.113 29.460 0.049 0.000 1.120 280 W HN 0.136 nan 8.180 nan 0.000 0.618 281 F N -0.141 119.708 119.950 -0.168 0.000 2.186 281 F HA -0.189 4.255 4.527 -0.139 0.000 0.299 281 F C 2.221 178.020 175.800 -0.003 0.000 1.090 281 F CA 1.618 59.459 58.000 -0.265 0.000 1.307 281 F CB -0.553 38.127 39.000 -0.533 0.000 1.019 281 F HN -0.035 nan 8.300 nan 0.000 0.489 282 F N 0.193 120.156 119.950 0.023 0.000 2.187 282 F HA 0.134 4.579 4.527 -0.137 0.000 0.295 282 F C 2.200 177.951 175.800 -0.083 0.000 1.091 282 F CA 1.536 59.517 58.000 -0.032 0.000 1.308 282 F CB -1.062 37.914 39.000 -0.040 0.000 1.030 282 F HN -0.099 nan 8.300 nan 0.000 0.487 283 G N -0.823 107.676 108.800 -0.501 0.000 2.402 283 G HA2 -0.297 3.580 3.960 -0.138 0.000 0.216 283 G HA3 -0.297 3.580 3.960 -0.138 0.000 0.216 283 G C 1.388 176.143 174.900 -0.242 0.000 1.162 283 G CA 1.107 45.836 45.100 -0.619 0.000 0.777 283 G HN 0.560 nan 8.290 nan 0.000 0.539 284 H N 1.664 120.727 119.070 -0.012 0.000 2.270 284 H HA -0.027 4.446 4.556 -0.138 0.000 0.299 284 H C 0.238 175.497 175.328 -0.115 0.000 1.077 284 H CA 1.917 57.977 56.048 0.020 0.000 1.294 284 H CB -0.528 29.317 29.762 0.138 0.000 1.371 284 H HN 0.239 nan 8.280 nan 0.000 0.491 285 P HA -0.245 nan 4.420 nan 0.000 0.217 285 P C 1.263 178.385 177.300 -0.297 0.000 1.158 285 P CA 2.264 65.175 63.100 -0.316 0.000 0.887 285 P CB -0.091 31.216 31.700 -0.655 0.000 0.792 286 E N 0.032 119.903 120.200 -0.548 0.000 2.136 286 E HA -0.225 4.043 4.350 -0.138 0.000 0.202 286 E C 1.692 178.031 176.600 -0.437 0.000 1.019 286 E CA 2.187 58.238 56.400 -0.582 0.000 0.819 286 E CB -1.250 27.858 29.700 -0.987 0.000 0.739 286 E HN 0.187 nan 8.360 nan 0.000 0.458 287 V N -1.500 118.129 119.914 -0.476 0.000 2.548 287 V HA -0.135 3.902 4.120 -0.138 0.000 0.249 287 V C 1.907 177.700 176.094 -0.502 0.000 1.055 287 V CA 1.632 63.619 62.300 -0.523 0.000 1.065 287 V CB -1.011 30.440 31.823 -0.620 0.000 0.681 287 V HN 0.288 nan 8.190 nan 0.000 0.462 288 Y N 0.425 120.560 120.300 -0.274 0.000 2.337 288 Y HA 0.192 4.659 4.550 -0.139 0.000 0.293 288 Y C 2.374 178.151 175.900 -0.204 0.000 1.123 288 Y CA 1.513 59.505 58.100 -0.179 0.000 1.201 288 Y CB -0.398 38.023 38.460 -0.065 0.000 1.011 288 Y HN 0.169 nan 8.280 nan 0.000 0.545 289 I N -0.355 120.157 120.570 -0.098 0.000 2.264 289 I HA -0.330 3.757 4.170 -0.138 0.000 0.248 289 I C 2.033 178.042 176.117 -0.180 0.000 1.111 289 I CA 1.476 62.681 61.300 -0.158 0.000 1.382 289 I CB -0.345 37.527 38.000 -0.213 0.000 1.060 289 I HN 0.224 nan 8.210 nan 0.000 0.418 290 I N -0.488 119.951 120.570 -0.219 0.000 2.163 290 I HA -0.250 3.837 4.170 -0.138 0.000 0.240 290 I C 2.434 178.460 176.117 -0.152 0.000 1.081 290 I CA 1.255 62.435 61.300 -0.199 0.000 1.353 290 I CB -0.189 37.654 38.000 -0.263 0.000 1.054 290 I HN 0.035 nan 8.210 nan 0.000 0.407 291 V N 0.661 120.447 119.914 -0.214 0.000 3.052 291 V HA -0.065 3.972 4.120 -0.138 0.000 0.254 291 V C 2.153 177.953 176.094 -0.490 0.000 1.100 291 V CA 0.852 62.993 62.300 -0.266 0.000 1.112 291 V CB 0.150 31.819 31.823 -0.257 0.000 0.738 291 V HN 0.279 nan 8.190 nan 0.000 0.469 292 L N 0.591 121.578 121.223 -0.394 0.000 2.012 292 L HA -0.126 4.131 4.340 -0.138 0.000 0.210 292 L C -0.062 176.801 176.870 -0.012 0.000 1.073 292 L CA 2.079 56.742 54.840 -0.294 0.000 0.748 292 L CB -1.684 40.340 42.059 -0.059 0.000 0.891 292 L HN 0.346 nan 8.230 nan 0.000 0.431 293 P HA -0.166 nan 4.420 nan 0.000 0.218 293 P C 1.354 178.838 177.300 0.307 0.000 1.148 293 P CA 1.659 64.894 63.100 0.225 0.000 0.822 293 P CB -0.033 31.838 31.700 0.284 0.000 0.784 294 A N -1.186 121.725 122.820 0.151 0.000 1.933 294 A HA -0.194 4.043 4.320 -0.138 0.000 0.218 294 A C 1.907 179.506 177.584 0.024 0.000 1.175 294 A CA 1.303 53.374 52.037 0.056 0.000 0.628 294 A CB -1.672 17.357 19.000 0.049 0.000 0.814 294 A HN 0.023 nan 8.150 nan 0.000 0.444 295 F N 0.473 120.403 119.950 -0.032 0.000 2.095 295 F HA -0.098 4.347 4.527 -0.137 0.000 0.298 295 F C 2.681 178.602 175.800 0.201 0.000 1.104 295 F CA 0.598 58.660 58.000 0.103 0.000 1.232 295 F CB -1.520 37.652 39.000 0.287 0.000 0.987 295 F HN 0.272 nan 8.300 nan 0.000 0.475 296 G N 0.415 109.499 108.800 0.472 0.000 2.491 296 G HA2 -0.249 3.628 3.960 -0.138 0.000 0.218 296 G HA3 -0.249 3.628 3.960 -0.138 0.000 0.218 296 G C 1.909 177.010 174.900 0.336 0.000 1.180 296 G CA 1.152 46.554 45.100 0.503 0.000 0.774 296 G HN 0.363 nan 8.290 nan 0.000 0.562 297 I N 0.299 120.985 120.570 0.194 0.000 2.163 297 I HA -0.179 3.908 4.170 -0.138 0.000 0.243 297 I C 2.809 178.730 176.117 -0.326 0.000 1.085 297 I CA 0.585 61.760 61.300 -0.210 0.000 1.347 297 I CB -0.371 37.460 38.000 -0.283 0.000 1.044 297 I HN 0.037 nan 8.210 nan 0.000 0.408 298 V N 0.203 119.898 119.914 -0.365 0.000 2.332 298 V HA -0.296 3.741 4.120 -0.138 0.000 0.248 298 V C 2.562 178.446 176.094 -0.349 0.000 1.055 298 V CA 2.206 64.149 62.300 -0.595 0.000 1.038 298 V CB -0.585 30.511 31.823 -1.212 0.000 0.651 298 V HN 0.382 nan 8.190 nan 0.000 0.450 299 S N -1.501 114.233 115.700 0.056 0.000 2.359 299 S HA -0.227 4.160 4.470 -0.138 0.000 0.224 299 S C 1.829 176.549 174.600 0.200 0.000 1.035 299 S CA 1.551 59.962 58.200 0.351 0.000 1.018 299 S CB -0.463 63.060 63.200 0.538 0.000 0.876 299 S HN 0.698 nan 8.310 nan 0.000 0.448 300 H N -0.186 118.861 119.070 -0.038 0.000 2.353 300 H HA -0.028 4.446 4.556 -0.138 0.000 0.300 300 H C 2.215 177.292 175.328 -0.418 0.000 1.090 300 H CA 1.507 57.479 56.048 -0.126 0.000 1.327 300 H CB -0.122 29.587 29.762 -0.089 0.000 1.383 300 H HN 0.211 nan 8.280 nan 0.000 0.508 301 V N 1.310 120.892 119.914 -0.554 0.000 2.307 301 V HA -0.219 3.818 4.120 -0.138 0.000 0.245 301 V C 2.561 178.501 176.094 -0.257 0.000 1.045 301 V CA 1.364 63.238 62.300 -0.709 0.000 1.024 301 V CB -0.346 31.049 31.823 -0.713 0.000 0.651 301 V HN 0.344 nan 8.190 nan 0.000 0.449 302 I N 0.363 120.819 120.570 -0.190 0.000 2.252 302 I HA -0.218 3.869 4.170 -0.138 0.000 0.245 302 I C 2.689 178.786 176.117 -0.033 0.000 1.102 302 I CA 1.433 62.688 61.300 -0.075 0.000 1.385 302 I CB -0.630 37.345 38.000 -0.041 0.000 1.064 302 I HN 0.306 nan 8.210 nan 0.000 0.414 303 A N 0.584 123.387 122.820 -0.028 0.000 1.902 303 A HA -0.210 4.027 4.320 -0.138 0.000 0.217 303 A C 2.382 179.900 177.584 -0.110 0.000 1.181 303 A CA 2.492 54.514 52.037 -0.025 0.000 0.623 303 A CB -1.072 17.933 19.000 0.008 0.000 0.818 303 A HN 0.370 nan 8.150 nan 0.000 0.443 304 T N -0.629 113.799 114.554 -0.210 0.000 2.674 304 T HA -0.113 4.154 4.350 -0.138 0.000 0.265 304 T C 1.388 175.767 174.700 -0.536 0.000 1.039 304 T CA 1.813 63.667 62.100 -0.409 0.000 1.150 304 T CB -0.403 68.092 68.868 -0.621 0.000 0.864 304 T HN 0.440 nan 8.240 nan 0.000 0.427 305 F N 0.766 120.588 119.950 -0.214 0.000 2.664 305 F HA 0.411 4.855 4.527 -0.139 0.000 0.296 305 F C 2.307 178.011 175.800 -0.160 0.000 1.125 305 F CA -0.035 57.841 58.000 -0.206 0.000 1.444 305 F CB -0.310 38.527 39.000 -0.272 0.000 1.114 305 F HN 0.109 nan 8.300 nan 0.000 0.576 306 A N -0.157 122.644 122.820 -0.032 0.000 2.169 306 A HA 0.042 4.279 4.320 -0.138 0.000 0.212 306 A C 1.190 178.672 177.584 -0.169 0.000 1.153 306 A CA 0.121 52.120 52.037 -0.064 0.000 0.756 306 A CB -0.514 18.472 19.000 -0.023 0.000 0.813 306 A HN 0.304 nan 8.150 nan 0.000 0.471 307 K N -1.314 118.916 120.400 -0.283 0.000 3.150 307 K HA -0.186 4.051 4.320 -0.138 0.000 0.267 307 K C -0.345 175.739 176.600 -0.860 0.000 1.028 307 K CA 1.303 57.166 56.287 -0.708 0.000 0.753 307 K CB -1.374 30.812 32.500 -0.523 0.000 1.288 307 K HN 0.633 nan 8.250 nan 0.000 0.473 308 K N 0.148 120.317 120.400 -0.385 0.000 2.543 308 K HA 0.317 4.554 4.320 -0.138 0.000 0.255 308 K C -2.826 173.778 176.600 0.007 0.000 0.934 308 K CA -1.942 54.263 56.287 -0.137 0.000 0.810 308 K CB 1.859 34.327 32.500 -0.053 0.000 1.315 308 K HN -0.260 nan 8.250 nan 0.000 0.433 309 P HA 0.058 nan 4.420 nan 0.000 0.272 309 P C -0.222 177.140 177.300 0.103 0.000 1.230 309 P CA -0.502 62.646 63.100 0.079 0.000 0.788 309 P CB 0.507 32.243 31.700 0.061 0.000 0.949 310 I N 2.264 122.905 120.570 0.118 0.000 2.752 310 I HA -0.029 4.058 4.170 -0.138 0.000 0.289 310 I C 0.129 176.351 176.117 0.176 0.000 1.197 310 I CA -0.088 61.317 61.300 0.175 0.000 1.432 310 I CB -0.733 37.388 38.000 0.203 0.000 1.359 310 I HN 0.148 nan 8.210 nan 0.000 0.571 311 F N 8.078 128.069 119.950 0.067 0.000 2.538 311 F HA 0.412 4.856 4.527 -0.139 0.000 0.371 311 F C 1.239 177.044 175.800 0.008 0.000 1.087 311 F CA 0.363 58.386 58.000 0.038 0.000 1.250 311 F CB 0.137 39.158 39.000 0.035 0.000 1.110 311 F HN 0.769 nan 8.300 nan 0.000 0.570 312 G N 6.466 115.047 108.800 -0.365 0.000 2.363 312 G HA2 -0.389 3.488 3.960 -0.138 0.000 0.286 312 G HA3 -0.389 3.488 3.960 -0.138 0.000 0.286 312 G C 0.314 175.183 174.900 -0.052 0.000 0.975 312 G CA 0.636 45.618 45.100 -0.196 0.000 1.309 312 G HN 1.047 nan 8.290 nan 0.000 0.491 313 Y N 0.835 121.053 120.300 -0.136 0.000 2.128 313 Y HA -0.132 4.335 4.550 -0.139 0.000 0.284 313 Y C 2.515 178.294 175.900 -0.201 0.000 1.154 313 Y CA 2.278 60.313 58.100 -0.108 0.000 1.149 313 Y CB -0.139 38.280 38.460 -0.068 0.000 0.976 313 Y HN 0.408 nan 8.280 nan 0.000 0.505 314 L N -0.075 120.989 121.223 -0.266 0.000 2.027 314 L HA -0.118 4.139 4.340 -0.138 0.000 0.206 314 L C -0.434 176.062 176.870 -0.623 0.000 1.074 314 L CA 1.169 55.656 54.840 -0.588 0.000 0.745 314 L CB -1.733 40.075 42.059 -0.418 0.000 0.898 314 L HN 0.214 nan 8.230 nan 0.000 0.433 315 P HA -0.195 nan 4.420 nan 0.000 0.216 315 P C 1.836 179.033 177.300 -0.173 0.000 1.150 315 P CA 1.384 64.414 63.100 -0.116 0.000 0.843 315 P CB -0.027 31.651 31.700 -0.036 0.000 0.787 316 M N -1.213 118.236 119.600 -0.251 0.000 2.086 316 M HA -0.102 4.295 4.480 -0.138 0.000 0.261 316 M C 2.060 178.191 176.300 -0.281 0.000 1.067 316 M CA 1.572 56.722 55.300 -0.250 0.000 1.116 316 M CB -1.635 30.831 32.600 -0.223 0.000 1.348 316 M HN -0.151 nan 8.290 nan 0.000 0.407 317 V N -0.660 118.934 119.914 -0.532 0.000 2.343 317 V HA -0.275 3.762 4.120 -0.138 0.000 0.247 317 V C 2.295 178.176 176.094 -0.355 0.000 1.051 317 V CA 1.646 63.548 62.300 -0.663 0.000 1.036 317 V CB -1.024 30.055 31.823 -1.240 0.000 0.654 317 V HN 0.259 nan 8.190 nan 0.000 0.451 318 Y N 0.576 120.712 120.300 -0.273 0.000 2.314 318 Y HA 0.031 4.498 4.550 -0.139 0.000 0.293 318 Y C 2.519 178.358 175.900 -0.101 0.000 1.129 318 Y CA 0.413 58.411 58.100 -0.169 0.000 1.201 318 Y CB -1.321 37.060 38.460 -0.132 0.000 0.999 318 Y HN 0.187 nan 8.280 nan 0.000 0.541 319 A N -0.055 122.799 122.820 0.057 0.000 1.877 319 A HA -0.217 4.020 4.320 -0.138 0.000 0.216 319 A C 2.359 179.987 177.584 0.072 0.000 1.186 319 A CA 1.882 53.943 52.037 0.040 0.000 0.620 319 A CB -0.778 18.215 19.000 -0.012 0.000 0.822 319 A HN 0.391 nan 8.150 nan 0.000 0.443 320 M N -0.692 118.954 119.600 0.077 0.000 2.159 320 M HA -0.135 4.262 4.480 -0.138 0.000 0.263 320 M C 2.114 178.482 176.300 0.112 0.000 1.063 320 M CA 1.354 56.740 55.300 0.144 0.000 1.110 320 M CB -0.436 32.267 32.600 0.172 0.000 1.374 320 M HN 0.286 nan 8.290 nan 0.000 0.411 321 V N 0.218 120.181 119.914 0.082 0.000 2.358 321 V HA -0.221 3.816 4.120 -0.138 0.000 0.246 321 V C 2.608 178.730 176.094 0.046 0.000 1.047 321 V CA 1.932 64.278 62.300 0.078 0.000 1.035 321 V CB -1.198 30.675 31.823 0.083 0.000 0.658 321 V HN 0.497 nan 8.190 nan 0.000 0.452 322 A N 0.032 122.875 122.820 0.037 0.000 1.873 322 A HA -0.159 4.078 4.320 -0.138 0.000 0.215 322 A C 2.186 179.764 177.584 -0.011 0.000 1.186 322 A CA 1.848 53.891 52.037 0.010 0.000 0.616 322 A CB -0.546 18.460 19.000 0.009 0.000 0.823 322 A HN 0.484 nan 8.150 nan 0.000 0.442 323 I N -0.167 120.399 120.570 -0.006 0.000 2.163 323 I HA -0.246 3.841 4.170 -0.138 0.000 0.243 323 I C 2.723 178.727 176.117 -0.189 0.000 1.085 323 I CA 1.253 62.494 61.300 -0.097 0.000 1.347 323 I CB -0.673 37.341 38.000 0.023 0.000 1.044 323 I HN 0.403 nan 8.210 nan 0.000 0.408 324 G N 0.324 109.096 108.800 -0.047 0.000 2.440 324 G HA2 -0.194 3.683 3.960 -0.138 0.000 0.218 324 G HA3 -0.194 3.683 3.960 -0.138 0.000 0.218 324 G C 1.674 176.634 174.900 0.101 0.000 1.154 324 G CA 1.115 46.224 45.100 0.016 0.000 0.767 324 G HN 0.266 nan 8.290 nan 0.000 0.552 325 V N 0.724 120.682 119.914 0.074 0.000 2.302 325 V HA -0.019 4.018 4.120 -0.138 0.000 0.243 325 V C 2.857 179.024 176.094 0.122 0.000 1.036 325 V CA 1.236 63.606 62.300 0.116 0.000 1.020 325 V CB -0.475 31.368 31.823 0.033 0.000 0.657 325 V HN 0.315 nan 8.190 nan 0.000 0.453 326 L N 0.820 122.049 121.223 0.010 0.000 2.191 326 L HA -0.090 4.167 4.340 -0.138 0.000 0.212 326 L C 2.490 179.291 176.870 -0.114 0.000 1.103 326 L CA 1.438 56.260 54.840 -0.030 0.000 0.769 326 L CB -1.001 41.018 42.059 -0.066 0.000 0.908 326 L HN 0.505 nan 8.230 nan 0.000 0.438 327 G N -0.869 107.781 108.800 -0.249 0.000 2.564 327 G HA2 -0.240 3.637 3.960 -0.138 0.000 0.216 327 G HA3 -0.240 3.637 3.960 -0.138 0.000 0.216 327 G C 1.105 175.791 174.900 -0.357 0.000 1.124 327 G CA 0.241 45.080 45.100 -0.434 0.000 0.764 327 G HN 0.309 nan 8.290 nan 0.000 0.550 328 F N -0.339 119.553 119.950 -0.097 0.000 2.727 328 F HA 0.206 4.649 4.527 -0.139 0.000 0.302 328 F C 1.691 177.589 175.800 0.163 0.000 1.097 328 F CA 0.080 58.015 58.000 -0.108 0.000 1.330 328 F CB 1.050 39.978 39.000 -0.121 0.000 1.084 328 F HN 0.087 nan 8.300 nan 0.000 0.578 329 V N -2.310 117.789 119.914 0.308 0.000 3.078 329 V HA 0.265 4.302 4.120 -0.138 0.000 0.344 329 V C 0.469 176.673 176.094 0.183 0.000 1.409 329 V CA 0.340 62.864 62.300 0.374 0.000 1.146 329 V CB -0.158 31.828 31.823 0.273 0.000 1.126 329 V HN 0.018 nan 8.190 nan 0.000 0.513 330 V N -3.661 116.324 119.914 0.118 0.000 3.432 330 V HA 0.284 4.321 4.120 -0.138 0.000 0.298 330 V C 1.742 177.668 176.094 -0.280 0.000 1.464 330 V CA 0.418 62.689 62.300 -0.048 0.000 1.046 330 V CB -0.496 31.192 31.823 -0.224 0.000 0.887 330 V HN 0.739 nan 8.190 nan 0.000 0.441 331 W N 2.227 123.483 121.300 -0.074 0.000 2.331 331 W HA 0.020 4.598 4.660 -0.137 0.000 0.291 331 W C 1.828 178.073 176.519 -0.458 0.000 1.214 331 W CA 1.856 59.110 57.345 -0.153 0.000 1.228 331 W CB -0.948 28.578 29.460 0.109 0.000 1.135 331 W HN 0.243 nan 8.180 nan 0.000 0.537 332 A N 1.523 123.472 122.820 -1.451 0.000 2.235 332 A HA -0.098 4.139 4.320 -0.138 0.000 0.208 332 A C 1.829 178.802 177.584 -1.018 0.000 1.172 332 A CA 1.015 52.253 52.037 -1.332 0.000 0.786 332 A CB -1.766 16.002 19.000 -2.055 0.000 0.804 332 A HN 0.789 nan 8.150 nan 0.000 0.479 333 H N -2.617 115.885 119.070 -0.947 0.000 2.559 333 H HA 0.001 4.474 4.556 -0.138 0.000 0.273 333 H C 0.678 175.254 175.328 -1.253 0.000 1.000 333 H CA 0.881 56.084 56.048 -1.410 0.000 1.195 333 H CB -0.353 28.827 29.762 -0.969 0.000 1.368 333 H HN 0.646 nan 8.280 nan 0.000 0.592 334 H N 0.510 119.135 119.070 -0.742 0.000 2.533 334 H HA 0.174 4.648 4.556 -0.138 0.000 0.271 334 H C 0.604 175.568 175.328 -0.607 0.000 1.000 334 H CA 0.396 55.959 56.048 -0.810 0.000 1.149 334 H CB 0.414 29.093 29.762 -1.805 0.000 1.375 334 H HN 0.517 nan 8.280 nan 0.000 0.582 335 M N -0.860 118.449 119.600 -0.485 0.000 2.540 335 M HA 0.074 4.471 4.480 -0.138 0.000 0.404 335 M C 0.376 176.554 176.300 -0.204 0.000 1.133 335 M CA -0.187 54.931 55.300 -0.302 0.000 0.900 335 M CB 0.647 33.083 32.600 -0.274 0.000 1.540 335 M HN -0.051 nan 8.290 nan 0.000 0.539 336 Y N 1.075 121.226 120.300 -0.249 0.000 2.315 336 Y HA -0.154 4.314 4.550 -0.138 0.000 0.288 336 Y C 2.728 178.536 175.900 -0.153 0.000 1.154 336 Y CA 1.798 59.794 58.100 -0.173 0.000 1.229 336 Y CB -0.925 37.451 38.460 -0.140 0.000 0.980 336 Y HN 0.379 nan 8.280 nan 0.000 0.540 337 T N -4.382 110.121 114.554 -0.084 0.000 3.092 337 T HA 0.502 4.769 4.350 -0.138 0.000 0.258 337 T C 1.554 176.239 174.700 -0.024 0.000 1.031 337 T CA 0.297 62.364 62.100 -0.055 0.000 0.925 337 T CB -0.043 68.787 68.868 -0.064 0.000 1.036 337 T HN 0.148 nan 8.240 nan 0.000 0.544 338 A N 0.878 123.677 122.820 -0.036 0.000 2.218 338 A HA 0.660 4.897 4.320 -0.138 0.000 0.209 338 A C 1.821 179.419 177.584 0.023 0.000 1.168 338 A CA 0.402 52.437 52.037 -0.003 0.000 0.804 338 A CB -0.665 18.311 19.000 -0.041 0.000 0.834 338 A HN 1.389 nan 8.150 nan 0.000 0.482 339 G N -1.047 107.773 108.800 0.034 0.000 2.147 339 G HA2 -0.101 3.776 3.960 -0.138 0.000 0.128 339 G HA3 -0.101 3.776 3.960 -0.138 0.000 0.128 339 G C -0.104 174.842 174.900 0.076 0.000 1.026 339 G CA -0.221 44.912 45.100 0.055 0.000 0.693 339 G HN 0.301 nan 8.290 nan 0.000 0.499 340 L N 2.137 123.409 121.223 0.081 0.000 2.426 340 L HA 0.455 4.712 4.340 -0.138 0.000 0.271 340 L C 1.653 178.585 176.870 0.102 0.000 1.169 340 L CA 0.099 55.009 54.840 0.117 0.000 0.836 340 L CB 0.922 43.062 42.059 0.134 0.000 1.112 340 L HN 0.493 nan 8.230 nan 0.000 0.465 341 S N 1.989 117.756 115.700 0.111 0.000 2.589 341 S HA 0.023 4.410 4.470 -0.138 0.000 0.265 341 S C 0.925 175.572 174.600 0.080 0.000 1.342 341 S CA -0.670 57.581 58.200 0.085 0.000 1.005 341 S CB 0.825 64.075 63.200 0.083 0.000 0.909 341 S HN 0.558 nan 8.310 nan 0.000 0.555 342 L N 1.681 122.935 121.223 0.051 0.000 2.127 342 L HA -0.039 4.218 4.340 -0.138 0.000 0.211 342 L C 2.463 179.363 176.870 0.051 0.000 1.089 342 L CA 2.204 57.064 54.840 0.034 0.000 0.757 342 L CB -1.771 40.297 42.059 0.016 0.000 0.899 342 L HN 0.988 nan 8.230 nan 0.000 0.434 343 T N -1.124 113.469 114.554 0.065 0.000 2.770 343 T HA -0.162 4.105 4.350 -0.138 0.000 0.263 343 T C 1.792 176.570 174.700 0.131 0.000 1.039 343 T CA 1.454 63.598 62.100 0.073 0.000 1.142 343 T CB -0.078 68.822 68.868 0.053 0.000 0.868 343 T HN 0.446 nan 8.240 nan 0.000 0.435 344 Q N 0.885 120.790 119.800 0.176 0.000 2.050 344 Q HA -0.141 4.116 4.340 -0.138 0.000 0.202 344 Q C 2.602 178.843 176.000 0.403 0.000 0.980 344 Q CA 1.369 57.363 55.803 0.319 0.000 0.840 344 Q CB -0.203 28.729 28.738 0.323 0.000 0.898 344 Q HN 0.588 nan 8.270 nan 0.000 0.424 345 Q N -0.084 119.870 119.800 0.257 0.000 2.096 345 Q HA -0.153 4.104 4.340 -0.138 0.000 0.204 345 Q C 2.295 178.374 176.000 0.132 0.000 0.982 345 Q CA 1.542 57.471 55.803 0.211 0.000 0.850 345 Q CB -0.047 28.703 28.738 0.020 0.000 0.901 345 Q HN 0.232 nan 8.270 nan 0.000 0.422 346 S N 0.064 115.811 115.700 0.078 0.000 2.368 346 S HA -0.170 4.217 4.470 -0.138 0.000 0.224 346 S C 1.610 176.234 174.600 0.041 0.000 1.029 346 S CA 1.183 59.401 58.200 0.030 0.000 0.988 346 S CB -0.379 62.835 63.200 0.024 0.000 0.838 346 S HN 0.458 nan 8.310 nan 0.000 0.462 347 Y N 1.613 121.900 120.300 -0.021 0.000 2.114 347 Y HA -0.141 4.325 4.550 -0.139 0.000 0.284 347 Y C 1.749 177.549 175.900 -0.167 0.000 1.143 347 Y CA 1.317 59.330 58.100 -0.145 0.000 1.135 347 Y CB -0.822 37.466 38.460 -0.287 0.000 0.980 347 Y HN 0.195 nan 8.280 nan 0.000 0.499 348 F N -0.015 119.677 119.950 -0.430 0.000 2.216 348 F HA -0.216 4.228 4.527 -0.138 0.000 0.300 348 F C 2.710 178.371 175.800 -0.233 0.000 1.085 348 F CA 1.738 59.431 58.000 -0.512 0.000 1.326 348 F CB -0.592 38.267 39.000 -0.236 0.000 1.027 348 F HN 0.185 nan 8.300 nan 0.000 0.497 349 M N -0.673 118.987 119.600 0.099 0.000 2.086 349 M HA -0.249 4.148 4.480 -0.138 0.000 0.261 349 M C 2.160 178.423 176.300 -0.063 0.000 1.067 349 M CA 1.580 56.920 55.300 0.067 0.000 1.116 349 M CB -0.065 32.525 32.600 -0.017 0.000 1.348 349 M HN 0.024 nan 8.290 nan 0.000 0.407 350 M N 0.483 119.998 119.600 -0.141 0.000 2.065 350 M HA -0.149 4.248 4.480 -0.138 0.000 0.259 350 M C 2.509 178.699 176.300 -0.183 0.000 1.069 350 M CA 2.122 57.337 55.300 -0.143 0.000 1.110 350 M CB -2.039 30.489 32.600 -0.119 0.000 1.328 350 M HN 0.484 nan 8.290 nan 0.000 0.405 351 A N -0.276 122.322 122.820 -0.369 0.000 1.908 351 A HA -0.169 4.068 4.320 -0.138 0.000 0.218 351 A C 2.371 179.863 177.584 -0.154 0.000 1.181 351 A CA 2.466 54.310 52.037 -0.322 0.000 0.627 351 A CB -1.250 17.378 19.000 -0.619 0.000 0.818 351 A HN 0.540 nan 8.150 nan 0.000 0.445 352 T N 0.074 114.570 114.554 -0.096 0.000 2.746 352 T HA -0.135 4.132 4.350 -0.138 0.000 0.267 352 T C 1.904 176.593 174.700 -0.018 0.000 1.039 352 T CA 1.796 63.901 62.100 0.008 0.000 1.142 352 T CB -0.319 68.606 68.868 0.095 0.000 0.866 352 T HN 0.478 nan 8.240 nan 0.000 0.444 353 M N 0.448 120.025 119.600 -0.039 0.000 2.229 353 M HA -0.061 4.336 4.480 -0.138 0.000 0.264 353 M C 2.371 178.657 176.300 -0.023 0.000 1.063 353 M CA 0.999 56.279 55.300 -0.033 0.000 1.114 353 M CB -0.502 32.075 32.600 -0.039 0.000 1.387 353 M HN 0.095 nan 8.290 nan 0.000 0.420 354 V N 0.642 120.535 119.914 -0.034 0.000 2.270 354 V HA -0.265 3.772 4.120 -0.138 0.000 0.245 354 V C 2.177 178.267 176.094 -0.008 0.000 1.043 354 V CA 1.840 64.126 62.300 -0.024 0.000 1.014 354 V CB -0.467 31.335 31.823 -0.035 0.000 0.645 354 V HN 0.455 nan 8.190 nan 0.000 0.447 355 I N 0.208 120.772 120.570 -0.010 0.000 2.423 355 I HA -0.258 3.829 4.170 -0.138 0.000 0.254 355 I C 2.408 178.566 176.117 0.067 0.000 1.151 355 I CA 1.307 62.613 61.300 0.010 0.000 1.421 355 I CB -0.252 37.730 38.000 -0.029 0.000 1.079 355 I HN 0.323 nan 8.210 nan 0.000 0.431 356 A N -0.063 122.791 122.820 0.057 0.000 1.972 356 A HA -0.161 4.076 4.320 -0.138 0.000 0.219 356 A C 2.262 179.874 177.584 0.047 0.000 1.169 356 A CA 1.844 53.917 52.037 0.059 0.000 0.635 356 A CB -0.876 18.134 19.000 0.015 0.000 0.810 356 A HN 0.337 nan 8.150 nan 0.000 0.446 357 V N 1.146 121.079 119.914 0.032 0.000 2.223 357 V HA -0.165 3.872 4.120 -0.138 0.000 0.244 357 V C -0.031 176.084 176.094 0.034 0.000 1.045 357 V CA 2.453 64.771 62.300 0.029 0.000 1.000 357 V CB -1.625 30.212 31.823 0.024 0.000 0.635 357 V HN 0.465 nan 8.190 nan 0.000 0.445 358 P HA -0.099 nan 4.420 nan 0.000 0.222 358 P C 1.536 178.870 177.300 0.056 0.000 1.147 358 P CA 1.454 64.577 63.100 0.038 0.000 0.790 358 P CB -0.176 31.549 31.700 0.041 0.000 0.780 359 T N 0.004 114.634 114.554 0.126 0.000 2.668 359 T HA -0.043 4.224 4.350 -0.138 0.000 0.258 359 T C 2.194 176.997 174.700 0.172 0.000 1.051 359 T CA 1.859 64.107 62.100 0.247 0.000 1.155 359 T CB -1.248 67.844 68.868 0.373 0.000 0.864 359 T HN 0.157 nan 8.240 nan 0.000 0.413 360 G N 1.613 110.460 108.800 0.079 0.000 2.448 360 G HA2 -0.140 3.737 3.960 -0.138 0.000 0.219 360 G HA3 -0.140 3.737 3.960 -0.138 0.000 0.219 360 G C 1.422 176.170 174.900 -0.254 0.000 1.127 360 G CA 0.349 45.418 45.100 -0.052 0.000 0.766 360 G HN 0.333 nan 8.290 nan 0.000 0.552 361 I N 1.136 121.601 120.570 -0.175 0.000 2.264 361 I HA -0.115 3.972 4.170 -0.138 0.000 0.248 361 I C 2.528 178.497 176.117 -0.247 0.000 1.111 361 I CA 0.947 62.147 61.300 -0.167 0.000 1.382 361 I CB -0.918 37.083 38.000 0.001 0.000 1.060 361 I HN 0.201 nan 8.210 nan 0.000 0.418 362 K N 0.165 120.373 120.400 -0.319 0.000 2.160 362 K HA -0.185 4.052 4.320 -0.138 0.000 0.206 362 K C 1.975 178.196 176.600 -0.631 0.000 1.047 362 K CA 1.052 56.937 56.287 -0.670 0.000 0.930 362 K CB -0.095 31.806 32.500 -0.999 0.000 0.720 362 K HN 0.229 nan 8.250 nan 0.000 0.450 363 I N 0.399 120.840 120.570 -0.215 0.000 2.208 363 I HA -0.256 3.831 4.170 -0.138 0.000 0.245 363 I C 2.026 178.175 176.117 0.052 0.000 1.097 363 I CA 1.588 62.934 61.300 0.078 0.000 1.363 363 I CB -1.023 36.958 38.000 -0.032 0.000 1.051 363 I HN 0.036 nan 8.210 nan 0.000 0.413 364 F N 1.296 121.226 119.950 -0.033 0.000 2.146 364 F HA -0.117 4.327 4.527 -0.138 0.000 0.298 364 F C 2.867 178.551 175.800 -0.194 0.000 1.096 364 F CA 0.934 58.871 58.000 -0.105 0.000 1.275 364 F CB -1.488 37.430 39.000 -0.136 0.000 1.008 364 F HN -0.006 nan 8.300 nan 0.000 0.480 365 S N -1.114 114.549 115.700 -0.062 0.000 2.382 365 S HA -0.180 4.207 4.470 -0.138 0.000 0.228 365 S C 1.913 176.483 174.600 -0.050 0.000 1.027 365 S CA 0.977 59.087 58.200 -0.150 0.000 0.991 365 S CB -0.357 62.714 63.200 -0.215 0.000 0.823 365 S HN 0.386 nan 8.310 nan 0.000 0.469 366 W N 1.439 122.756 121.300 0.028 0.000 2.418 366 W HA 0.166 4.743 4.660 -0.139 0.000 0.292 366 W C 1.962 178.514 176.519 0.056 0.000 1.213 366 W CA 0.037 57.404 57.345 0.037 0.000 1.283 366 W CB -1.009 28.463 29.460 0.019 0.000 1.119 366 W HN 0.312 nan 8.180 nan 0.000 0.542 367 I N 0.413 121.151 120.570 0.280 0.000 2.226 367 I HA -0.261 3.826 4.170 -0.138 0.000 0.245 367 I C 2.554 178.776 176.117 0.175 0.000 1.100 367 I CA 1.508 62.946 61.300 0.229 0.000 1.374 367 I CB -0.916 37.220 38.000 0.227 0.000 1.057 367 I HN -0.198 nan 8.210 nan 0.000 0.413 368 A N 0.461 123.266 122.820 -0.026 0.000 1.969 368 A HA -0.168 4.069 4.320 -0.138 0.000 0.218 368 A C 2.363 179.994 177.584 0.078 0.000 1.169 368 A CA 2.182 54.097 52.037 -0.203 0.000 0.635 368 A CB -0.991 17.402 19.000 -1.012 0.000 0.810 368 A HN 0.382 nan 8.150 nan 0.000 0.445 369 T N 0.199 114.851 114.554 0.163 0.000 2.746 369 T HA -0.157 4.110 4.350 -0.138 0.000 0.267 369 T C 1.901 176.712 174.700 0.184 0.000 1.039 369 T CA 1.783 64.025 62.100 0.235 0.000 1.142 369 T CB -0.310 68.712 68.868 0.257 0.000 0.866 369 T HN 0.462 nan 8.240 nan 0.000 0.444 370 M N -0.654 119.056 119.600 0.183 0.000 2.254 370 M HA 0.026 4.423 4.480 -0.138 0.000 0.265 370 M C 1.019 177.397 176.300 0.130 0.000 1.066 370 M CA 0.588 55.965 55.300 0.128 0.000 1.123 370 M CB -0.081 32.596 32.600 0.127 0.000 1.388 370 M HN 0.324 nan 8.290 nan 0.000 0.425 371 W N 1.794 123.102 121.300 0.013 0.000 2.322 371 W HA 0.122 4.698 4.660 -0.139 0.000 0.328 371 W C 0.900 177.428 176.519 0.015 0.000 1.395 371 W CA 1.689 59.036 57.345 0.004 0.000 1.267 371 W CB 0.218 29.665 29.460 -0.021 0.000 1.259 371 W HN 0.601 nan 8.180 nan 0.000 0.560 372 G N 3.626 112.328 108.800 -0.162 0.000 2.184 372 G HA2 -0.268 3.609 3.960 -0.138 0.000 0.264 372 G HA3 -0.268 3.609 3.960 -0.138 0.000 0.264 372 G C 0.411 175.288 174.900 -0.039 0.000 0.975 372 G CA 0.187 45.254 45.100 -0.056 0.000 0.642 372 G HN 0.925 nan 8.290 nan 0.000 0.536 373 G N -0.801 107.968 108.800 -0.052 0.000 2.508 373 G HA2 0.525 4.402 3.960 -0.138 0.000 0.278 373 G HA3 0.525 4.402 3.960 -0.138 0.000 0.278 373 G C 0.230 175.080 174.900 -0.084 0.000 1.389 373 G CA 0.694 45.757 45.100 -0.063 0.000 1.050 373 G HN 1.138 nan 8.290 nan 0.000 0.522 374 S N -0.432 115.214 115.700 -0.090 0.000 2.399 374 S HA 0.424 4.811 4.470 -0.138 0.000 0.215 374 S C -0.273 174.294 174.600 -0.055 0.000 1.456 374 S CA -0.586 57.572 58.200 -0.071 0.000 1.199 374 S CB -0.385 62.778 63.200 -0.062 0.000 1.063 374 S HN 0.361 nan 8.310 nan 0.000 0.476 375 I N 3.491 124.030 120.570 -0.051 0.000 2.396 375 I HA 0.282 4.369 4.170 -0.138 0.000 0.289 375 I C 0.556 176.666 176.117 -0.011 0.000 1.056 375 I CA -0.061 61.219 61.300 -0.034 0.000 1.365 375 I CB 0.850 38.818 38.000 -0.053 0.000 1.407 375 I HN 0.526 nan 8.210 nan 0.000 0.509 376 E N 6.999 127.219 120.200 0.034 0.000 2.133 376 E HA 0.314 4.581 4.350 -0.138 0.000 0.274 376 E C -0.585 175.991 176.600 -0.040 0.000 0.930 376 E CA -0.638 55.794 56.400 0.054 0.000 0.770 376 E CB 1.050 30.855 29.700 0.174 0.000 1.104 376 E HN 0.592 nan 8.360 nan 0.000 0.403 377 L N 5.438 126.607 121.223 -0.091 0.000 2.873 377 L HA 0.182 4.439 4.340 -0.138 0.000 0.236 377 L C 0.438 177.150 176.870 -0.263 0.000 1.375 377 L CA -0.181 54.539 54.840 -0.199 0.000 1.239 377 L CB -0.458 41.514 42.059 -0.144 0.000 1.603 377 L HN 0.257 nan 8.230 nan 0.000 0.430 378 K N -0.185 119.993 120.400 -0.370 0.000 2.138 378 K HA 0.171 4.408 4.320 -0.138 0.000 0.251 378 K C 1.362 177.640 176.600 -0.536 0.000 1.015 378 K CA -0.157 55.914 56.287 -0.360 0.000 0.917 378 K CB 1.013 33.296 32.500 -0.361 0.000 1.021 378 K HN 0.082 nan 8.250 nan 0.000 0.485 379 T N 2.510 116.865 114.554 -0.332 0.000 2.620 379 T HA -0.153 4.114 4.350 -0.138 0.000 0.267 379 T C -1.077 173.310 174.700 -0.523 0.000 1.044 379 T CA 1.795 63.594 62.100 -0.502 0.000 1.161 379 T CB -0.890 67.661 68.868 -0.528 0.000 0.862 379 T HN 0.489 nan 8.240 nan 0.000 0.438 380 P HA -0.032 nan 4.420 nan 0.000 0.218 380 P C 1.555 178.571 177.300 -0.474 0.000 1.148 380 P CA 0.884 63.815 63.100 -0.281 0.000 0.822 380 P CB -0.110 31.427 31.700 -0.270 0.000 0.784 381 M N -1.119 117.991 119.600 -0.816 0.000 2.200 381 M HA -0.053 4.344 4.480 -0.138 0.000 0.265 381 M C 1.810 177.764 176.300 -0.576 0.000 1.066 381 M CA 1.650 56.575 55.300 -0.625 0.000 1.127 381 M CB -1.357 30.851 32.600 -0.654 0.000 1.379 381 M HN -0.199 nan 8.290 nan 0.000 0.420 382 L N -1.589 119.138 121.223 -0.827 0.000 2.012 382 L HA -0.234 4.023 4.340 -0.138 0.000 0.210 382 L C 2.224 178.353 176.870 -1.236 0.000 1.073 382 L CA 1.700 55.731 54.840 -1.349 0.000 0.748 382 L CB -0.956 39.881 42.059 -2.035 0.000 0.891 382 L HN 0.420 nan 8.230 nan 0.000 0.431 383 W N -0.253 120.652 121.300 -0.658 0.000 2.338 383 W HA -0.217 4.361 4.660 -0.136 0.000 0.304 383 W C 2.745 179.302 176.519 0.063 0.000 1.212 383 W CA 0.925 58.192 57.345 -0.130 0.000 1.264 383 W CB -0.451 28.931 29.460 -0.130 0.000 1.142 383 W HN 0.120 nan 8.180 nan 0.000 0.512 384 A N 0.155 122.996 122.820 0.034 0.000 1.902 384 A HA -0.156 4.081 4.320 -0.138 0.000 0.217 384 A C 1.946 179.539 177.584 0.014 0.000 1.181 384 A CA 1.496 53.496 52.037 -0.061 0.000 0.623 384 A CB -0.976 17.872 19.000 -0.254 0.000 0.818 384 A HN 0.311 nan 8.150 nan 0.000 0.443 385 L N -0.872 120.308 121.223 -0.071 0.000 2.056 385 L HA -0.070 4.187 4.340 -0.138 0.000 0.207 385 L C 2.852 179.791 176.870 0.115 0.000 1.078 385 L CA 0.955 55.779 54.840 -0.027 0.000 0.749 385 L CB -0.937 41.023 42.059 -0.166 0.000 0.901 385 L HN 0.479 nan 8.230 nan 0.000 0.433 386 G N 0.127 109.039 108.800 0.187 0.000 2.446 386 G HA2 -0.354 3.523 3.960 -0.138 0.000 0.217 386 G HA3 -0.354 3.523 3.960 -0.138 0.000 0.217 386 G C 1.508 176.662 174.900 0.424 0.000 1.168 386 G CA 0.790 46.157 45.100 0.445 0.000 0.771 386 G HN 0.307 nan 8.290 nan 0.000 0.551 387 F N 1.444 121.587 119.950 0.322 0.000 2.091 387 F HA -0.107 4.337 4.527 -0.139 0.000 0.299 387 F C 2.474 178.347 175.800 0.122 0.000 1.103 387 F CA 1.483 59.575 58.000 0.153 0.000 1.228 387 F CB -0.259 38.798 39.000 0.095 0.000 0.984 387 F HN 0.068 nan 8.300 nan 0.000 0.477 388 L N -1.061 120.344 121.223 0.304 0.000 2.042 388 L HA -0.226 4.031 4.340 -0.138 0.000 0.210 388 L C 2.465 179.454 176.870 0.199 0.000 1.076 388 L CA 1.688 56.669 54.840 0.235 0.000 0.749 388 L CB -1.037 41.166 42.059 0.240 0.000 0.893 388 L HN 0.265 nan 8.230 nan 0.000 0.432 389 F N 0.854 120.874 119.950 0.116 0.000 2.075 389 F HA -0.194 4.250 4.527 -0.139 0.000 0.297 389 F C 2.223 178.071 175.800 0.081 0.000 1.113 389 F CA 1.537 59.615 58.000 0.131 0.000 1.218 389 F CB -0.169 38.976 39.000 0.241 0.000 0.984 389 F HN -0.151 nan 8.300 nan 0.000 0.472 390 L N -1.175 120.084 121.223 0.061 0.000 2.056 390 L HA -0.182 4.075 4.340 -0.138 0.000 0.207 390 L C 2.391 179.165 176.870 -0.161 0.000 1.078 390 L CA 1.257 56.072 54.840 -0.041 0.000 0.749 390 L CB -0.926 41.071 42.059 -0.104 0.000 0.901 390 L HN 0.178 nan 8.230 nan 0.000 0.433 391 F N 0.872 120.568 119.950 -0.423 0.000 2.216 391 F HA -0.208 4.236 4.527 -0.139 0.000 0.300 391 F C 2.428 178.073 175.800 -0.257 0.000 1.085 391 F CA 1.773 59.523 58.000 -0.417 0.000 1.326 391 F CB -0.287 38.313 39.000 -0.667 0.000 1.027 391 F HN -0.043 nan 8.300 nan 0.000 0.497 392 T N -0.329 114.117 114.554 -0.181 0.000 2.701 392 T HA -0.149 4.118 4.350 -0.138 0.000 0.263 392 T C 2.208 176.685 174.700 -0.371 0.000 1.040 392 T CA 1.612 63.567 62.100 -0.242 0.000 1.147 392 T CB -0.717 68.057 68.868 -0.156 0.000 0.865 392 T HN 0.080 nan 8.240 nan 0.000 0.426 393 V N 1.528 121.139 119.914 -0.505 0.000 2.287 393 V HA -0.141 3.896 4.120 -0.138 0.000 0.248 393 V C 2.867 178.643 176.094 -0.530 0.000 1.053 393 V CA 2.091 64.026 62.300 -0.609 0.000 1.027 393 V CB -1.354 29.925 31.823 -0.906 0.000 0.646 393 V HN 0.624 nan 8.190 nan 0.000 0.447 394 G N -0.310 108.231 108.800 -0.432 0.000 2.408 394 G HA2 -0.119 3.758 3.960 -0.138 0.000 0.217 394 G HA3 -0.119 3.758 3.960 -0.138 0.000 0.217 394 G C 1.606 176.360 174.900 -0.243 0.000 1.150 394 G CA 0.883 45.797 45.100 -0.310 0.000 0.776 394 G HN 0.590 nan 8.290 nan 0.000 0.542 395 G N 0.812 109.368 108.800 -0.408 0.000 2.402 395 G HA2 -0.137 3.740 3.960 -0.138 0.000 0.216 395 G HA3 -0.137 3.740 3.960 -0.138 0.000 0.216 395 G C 1.971 176.750 174.900 -0.202 0.000 1.162 395 G CA 2.012 46.905 45.100 -0.345 0.000 0.777 395 G HN 0.737 nan 8.290 nan 0.000 0.539 396 V N 0.171 119.953 119.914 -0.219 0.000 2.407 396 V HA -0.139 3.898 4.120 -0.138 0.000 0.248 396 V C 2.877 178.877 176.094 -0.156 0.000 1.055 396 V CA 2.580 64.776 62.300 -0.173 0.000 1.049 396 V CB -1.547 30.172 31.823 -0.173 0.000 0.662 396 V HN 0.470 nan 8.190 nan 0.000 0.455 397 T N -1.566 112.879 114.554 -0.181 0.000 2.951 397 T HA 0.060 4.327 4.350 -0.138 0.000 0.268 397 T C 2.038 176.592 174.700 -0.244 0.000 1.073 397 T CA 1.280 63.282 62.100 -0.164 0.000 1.134 397 T CB -0.845 67.834 68.868 -0.316 0.000 0.884 397 T HN 0.652 nan 8.240 nan 0.000 0.479 398 G N 2.239 110.831 108.800 -0.346 0.000 2.440 398 G HA2 -0.119 3.758 3.960 -0.138 0.000 0.218 398 G HA3 -0.119 3.758 3.960 -0.138 0.000 0.218 398 G C 1.466 176.192 174.900 -0.291 0.000 1.154 398 G CA 0.877 45.635 45.100 -0.571 0.000 0.767 398 G HN 0.451 nan 8.290 nan 0.000 0.552 399 I N 1.050 121.516 120.570 -0.173 0.000 2.163 399 I HA -0.149 3.938 4.170 -0.138 0.000 0.243 399 I C 3.036 179.100 176.117 -0.088 0.000 1.085 399 I CA 0.683 61.915 61.300 -0.113 0.000 1.347 399 I CB -1.366 36.583 38.000 -0.084 0.000 1.044 399 I HN 0.047 nan 8.210 nan 0.000 0.408 400 V N 1.091 120.967 119.914 -0.063 0.000 2.282 400 V HA -0.284 3.753 4.120 -0.138 0.000 0.249 400 V C 2.640 178.736 176.094 0.004 0.000 1.057 400 V CA 1.736 64.033 62.300 -0.006 0.000 1.032 400 V CB -0.678 31.178 31.823 0.054 0.000 0.645 400 V HN 0.344 nan 8.190 nan 0.000 0.447 401 L N 0.855 122.052 121.223 -0.043 0.000 2.141 401 L HA -0.143 4.114 4.340 -0.138 0.000 0.209 401 L C 2.703 179.566 176.870 -0.012 0.000 1.094 401 L CA 1.598 56.423 54.840 -0.025 0.000 0.763 401 L CB -0.727 41.235 42.059 -0.161 0.000 0.908 401 L HN 0.574 nan 8.230 nan 0.000 0.437 402 S N -1.255 114.391 115.700 -0.091 0.000 2.400 402 S HA -0.156 4.231 4.470 -0.138 0.000 0.232 402 S C 1.097 175.725 174.600 0.046 0.000 1.025 402 S CA 0.580 58.761 58.200 -0.032 0.000 0.993 402 S CB -0.366 62.778 63.200 -0.094 0.000 0.808 402 S HN 0.336 nan 8.310 nan 0.000 0.478 403 Q N 1.423 121.208 119.800 -0.025 0.000 2.348 403 Q HA 0.492 4.749 4.340 -0.138 0.000 0.251 403 Q C 1.221 177.120 176.000 -0.168 0.000 1.113 403 Q CA 0.417 56.166 55.803 -0.091 0.000 0.902 403 Q CB 0.519 29.215 28.738 -0.069 0.000 1.333 403 Q HN 0.500 nan 8.270 nan 0.000 0.457 404 A N 2.895 125.455 122.820 -0.434 0.000 2.032 404 A HA -0.247 3.990 4.320 -0.138 0.000 0.221 404 A C 2.080 179.464 177.584 -0.333 0.000 1.165 404 A CA 2.097 53.673 52.037 -0.768 0.000 0.645 404 A CB -0.246 18.000 19.000 -1.257 0.000 0.807 404 A HN 0.710 nan 8.150 nan 0.000 0.453 405 S N -0.830 114.739 115.700 -0.220 0.000 2.406 405 S HA -0.054 4.333 4.470 -0.138 0.000 0.228 405 S C 1.597 176.139 174.600 -0.097 0.000 1.020 405 S CA 1.295 59.415 58.200 -0.134 0.000 0.965 405 S CB -0.511 62.622 63.200 -0.111 0.000 0.798 405 S HN 0.267 nan 8.310 nan 0.000 0.488 406 V N 2.090 121.949 119.914 -0.092 0.000 2.725 406 V HA -0.004 4.033 4.120 -0.138 0.000 0.247 406 V C 2.355 178.430 176.094 -0.031 0.000 1.058 406 V CA 1.528 63.770 62.300 -0.097 0.000 1.080 406 V CB -0.774 31.003 31.823 -0.075 0.000 0.713 406 V HN 0.452 nan 8.190 nan 0.000 0.465 407 D N 0.366 120.802 120.400 0.061 0.000 2.265 407 D HA -0.224 4.333 4.640 -0.138 0.000 0.208 407 D C 2.165 178.563 176.300 0.164 0.000 0.977 407 D CA 0.928 55.039 54.000 0.186 0.000 0.871 407 D CB -0.011 40.960 40.800 0.285 0.000 0.925 407 D HN 0.169 nan 8.370 nan 0.000 0.485 408 R N -0.994 119.546 120.500 0.066 0.000 2.103 408 R HA -0.209 4.048 4.340 -0.138 0.000 0.242 408 R C 1.983 178.323 176.300 0.066 0.000 1.142 408 R CA 1.548 57.683 56.100 0.057 0.000 0.960 408 R CB -0.891 29.415 30.300 0.010 0.000 0.858 408 R HN 0.371 nan 8.270 nan 0.000 0.439 409 Y N -1.205 119.020 120.300 -0.125 0.000 2.243 409 Y HA -0.136 4.331 4.550 -0.138 0.000 0.293 409 Y C 1.349 177.164 175.900 -0.141 0.000 1.124 409 Y CA 1.499 59.476 58.100 -0.205 0.000 1.159 409 Y CB -0.122 38.083 38.460 -0.425 0.000 1.008 409 Y HN 0.089 nan 8.280 nan 0.000 0.527 410 Y N -0.933 119.482 120.300 0.192 0.000 2.475 410 Y HA 0.001 4.468 4.550 -0.138 0.000 0.289 410 Y C 0.910 176.868 175.900 0.097 0.000 1.121 410 Y CA 0.648 58.816 58.100 0.114 0.000 1.257 410 Y CB -1.186 37.269 38.460 -0.009 0.000 1.026 410 Y HN 0.114 nan 8.280 nan 0.000 0.555 411 H N 1.392 120.576 119.070 0.190 0.000 2.928 411 H HA 0.016 4.488 4.556 -0.138 0.000 0.338 411 H C 0.603 175.991 175.328 0.100 0.000 1.047 411 H CA 0.466 56.597 56.048 0.139 0.000 1.435 411 H CB 0.048 29.879 29.762 0.115 0.000 1.428 411 H HN 0.206 nan 8.280 nan 0.000 0.590 412 D N 2.500 122.462 120.400 -0.731 0.000 2.870 412 D HA -0.198 4.359 4.640 -0.138 0.000 0.228 412 D C -0.396 175.790 176.300 -0.190 0.000 1.147 412 D CA 1.414 55.140 54.000 -0.457 0.000 0.757 412 D CB -0.892 39.658 40.800 -0.416 0.000 1.091 412 D HN 0.765 nan 8.370 nan 0.000 0.429 413 T N -4.134 110.370 114.554 -0.084 0.000 2.940 413 T HA 0.433 4.700 4.350 -0.138 0.000 0.288 413 T C 1.115 175.807 174.700 -0.013 0.000 1.045 413 T CA -0.728 61.366 62.100 -0.011 0.000 1.018 413 T CB 1.004 69.946 68.868 0.123 0.000 1.151 413 T HN -0.065 nan 8.240 nan 0.000 0.529 414 Y N -0.530 119.738 120.300 -0.053 0.000 2.569 414 Y HA -0.013 4.454 4.550 -0.138 0.000 0.293 414 Y C 2.057 177.897 175.900 -0.100 0.000 1.144 414 Y CA 1.069 59.118 58.100 -0.085 0.000 1.321 414 Y CB -0.540 37.831 38.460 -0.149 0.000 0.982 414 Y HN 0.832 nan 8.280 nan 0.000 0.558 415 Y N -0.779 119.499 120.300 -0.036 0.000 2.224 415 Y HA -0.248 4.219 4.550 -0.138 0.000 0.289 415 Y C 2.181 177.955 175.900 -0.210 0.000 1.146 415 Y CA 1.451 59.433 58.100 -0.197 0.000 1.182 415 Y CB -0.302 37.961 38.460 -0.328 0.000 0.983 415 Y HN -0.095 nan 8.280 nan 0.000 0.524 416 V N -1.201 118.751 119.914 0.063 0.000 2.358 416 V HA -0.291 3.746 4.120 -0.138 0.000 0.246 416 V C 2.281 178.330 176.094 -0.075 0.000 1.047 416 V CA 1.628 63.982 62.300 0.090 0.000 1.035 416 V CB -0.834 31.097 31.823 0.179 0.000 0.658 416 V HN 0.304 nan 8.190 nan 0.000 0.452 417 V N 0.656 120.408 119.914 -0.270 0.000 2.324 417 V HA -0.311 3.726 4.120 -0.138 0.000 0.250 417 V C 2.734 178.429 176.094 -0.666 0.000 1.060 417 V CA 2.196 64.100 62.300 -0.660 0.000 1.042 417 V CB -1.349 30.166 31.823 -0.513 0.000 0.650 417 V HN 0.559 nan 8.190 nan 0.000 0.450 418 A N -0.174 122.357 122.820 -0.481 0.000 1.858 418 A HA -0.309 3.928 4.320 -0.138 0.000 0.216 418 A C 2.127 179.443 177.584 -0.447 0.000 1.190 418 A CA 2.348 54.050 52.037 -0.558 0.000 0.617 418 A CB -0.948 17.355 19.000 -1.162 0.000 0.827 418 A HN 0.767 nan 8.150 nan 0.000 0.443 419 H N 0.230 118.992 119.070 -0.514 0.000 2.267 419 H HA -0.262 4.211 4.556 -0.138 0.000 0.291 419 H C 1.654 176.847 175.328 -0.226 0.000 1.094 419 H CA 2.862 58.715 56.048 -0.326 0.000 1.227 419 H CB -0.722 28.895 29.762 -0.242 0.000 1.351 419 H HN 0.625 nan 8.280 nan 0.000 0.483 420 F N -1.393 118.247 119.950 -0.517 0.000 2.367 420 F HA 0.108 4.552 4.527 -0.138 0.000 0.298 420 F C 2.130 177.551 175.800 -0.631 0.000 1.094 420 F CA 0.938 58.553 58.000 -0.643 0.000 1.409 420 F CB -0.985 37.755 39.000 -0.432 0.000 1.064 420 F HN 0.170 nan 8.300 nan 0.000 0.528 421 H N -1.090 117.464 119.070 -0.861 0.000 2.387 421 H HA -0.083 4.390 4.556 -0.138 0.000 0.299 421 H C 1.700 176.546 175.328 -0.803 0.000 1.090 421 H CA 2.561 58.014 56.048 -0.992 0.000 1.332 421 H CB -0.551 28.060 29.762 -1.918 0.000 1.386 421 H HN 0.314 nan 8.280 nan 0.000 0.516 422 Y N -0.912 119.052 120.300 -0.560 0.000 2.109 422 Y HA -0.207 4.260 4.550 -0.138 0.000 0.285 422 Y C 2.687 178.355 175.900 -0.386 0.000 1.131 422 Y CA 1.367 59.220 58.100 -0.412 0.000 1.121 422 Y CB -0.404 37.849 38.460 -0.346 0.000 0.987 422 Y HN 0.057 nan 8.280 nan 0.000 0.495 423 V N -0.354 119.389 119.914 -0.285 0.000 2.488 423 V HA -0.213 3.824 4.120 -0.138 0.000 0.246 423 V C 1.774 177.776 176.094 -0.154 0.000 1.046 423 V CA 1.962 64.064 62.300 -0.331 0.000 1.053 423 V CB 0.112 31.602 31.823 -0.554 0.000 0.679 423 V HN 0.535 nan 8.190 nan 0.000 0.458 424 M N -1.989 117.474 119.600 -0.229 0.000 3.058 424 M HA 0.022 4.419 4.480 -0.138 0.000 0.242 424 M C 2.260 178.458 176.300 -0.170 0.000 1.512 424 M CA 1.364 56.557 55.300 -0.177 0.000 1.274 424 M CB 0.455 32.900 32.600 -0.258 0.000 1.179 424 M HN 0.295 nan 8.290 nan 0.000 0.573 425 S N 1.629 117.177 115.700 -0.253 0.000 2.348 425 S HA -0.088 4.299 4.470 -0.138 0.000 0.221 425 S C 1.784 176.318 174.600 -0.110 0.000 1.033 425 S CA 1.430 59.493 58.200 -0.227 0.000 1.010 425 S CB -0.594 62.406 63.200 -0.334 0.000 0.891 425 S HN 0.452 nan 8.310 nan 0.000 0.442 426 L N 1.080 122.217 121.223 -0.143 0.000 2.156 426 L HA 0.034 4.291 4.340 -0.138 0.000 0.208 426 L C 2.745 179.660 176.870 0.075 0.000 1.095 426 L CA 0.862 55.690 54.840 -0.021 0.000 0.770 426 L CB -1.098 40.828 42.059 -0.221 0.000 0.914 426 L HN 0.421 nan 8.230 nan 0.000 0.439 427 G N 0.102 108.911 108.800 0.015 0.000 2.459 427 G HA2 -0.295 3.582 3.960 -0.138 0.000 0.217 427 G HA3 -0.295 3.582 3.960 -0.138 0.000 0.217 427 G C 1.786 176.925 174.900 0.398 0.000 1.183 427 G CA 0.913 46.128 45.100 0.192 0.000 0.776 427 G HN 0.447 nan 8.290 nan 0.000 0.552 428 A N -0.090 122.836 122.820 0.176 0.000 1.902 428 A HA 0.061 4.298 4.320 -0.138 0.000 0.217 428 A C 2.624 180.239 177.584 0.052 0.000 1.181 428 A CA 1.936 54.029 52.037 0.094 0.000 0.623 428 A CB -0.721 18.264 19.000 -0.026 0.000 0.818 428 A HN 0.284 nan 8.150 nan 0.000 0.443 429 V N -1.328 118.607 119.914 0.035 0.000 2.343 429 V HA -0.219 3.818 4.120 -0.138 0.000 0.247 429 V C 2.302 178.323 176.094 -0.120 0.000 1.051 429 V CA 1.967 64.185 62.300 -0.136 0.000 1.036 429 V CB -0.886 30.907 31.823 -0.049 0.000 0.654 429 V HN 0.546 nan 8.190 nan 0.000 0.451 430 F N 1.243 121.228 119.950 0.058 0.000 2.234 430 F HA 0.043 4.487 4.527 -0.139 0.000 0.299 430 F C 2.332 178.194 175.800 0.103 0.000 1.087 430 F CA 1.114 59.267 58.000 0.255 0.000 1.340 430 F CB -1.276 38.051 39.000 0.544 0.000 1.031 430 F HN 0.185 nan 8.300 nan 0.000 0.500 431 G N 0.207 109.143 108.800 0.226 0.000 2.418 431 G HA2 -0.210 3.667 3.960 -0.138 0.000 0.217 431 G HA3 -0.210 3.667 3.960 -0.138 0.000 0.217 431 G C 1.862 176.735 174.900 -0.045 0.000 1.158 431 G CA 0.944 46.041 45.100 -0.005 0.000 0.771 431 G HN 0.333 nan 8.290 nan 0.000 0.545 432 I N -0.062 120.467 120.570 -0.067 0.000 2.127 432 I HA -0.151 3.936 4.170 -0.138 0.000 0.241 432 I C 2.483 178.538 176.117 -0.102 0.000 1.075 432 I CA 0.997 62.276 61.300 -0.035 0.000 1.334 432 I CB -0.303 37.570 38.000 -0.212 0.000 1.040 432 I HN 0.037 nan 8.210 nan 0.000 0.405 433 F N 1.069 120.792 119.950 -0.379 0.000 2.171 433 F HA -0.187 4.257 4.527 -0.138 0.000 0.300 433 F C 2.627 178.110 175.800 -0.527 0.000 1.090 433 F CA 1.012 58.560 58.000 -0.752 0.000 1.293 433 F CB -1.397 36.424 39.000 -1.966 0.000 1.013 433 F HN 0.023 nan 8.300 nan 0.000 0.486 434 A N 0.348 123.041 122.820 -0.212 0.000 1.908 434 A HA -0.105 4.132 4.320 -0.138 0.000 0.218 434 A C 2.641 180.143 177.584 -0.135 0.000 1.181 434 A CA 1.975 53.967 52.037 -0.075 0.000 0.627 434 A CB -1.563 17.366 19.000 -0.118 0.000 0.818 434 A HN 0.402 nan 8.150 nan 0.000 0.445 435 G N -0.230 108.423 108.800 -0.245 0.000 2.402 435 G HA2 -0.159 3.718 3.960 -0.138 0.000 0.216 435 G HA3 -0.159 3.718 3.960 -0.138 0.000 0.216 435 G C 1.549 176.451 174.900 0.003 0.000 1.162 435 G CA 1.062 45.871 45.100 -0.485 0.000 0.777 435 G HN 0.471 nan 8.290 nan 0.000 0.539 436 I N -0.649 120.093 120.570 0.287 0.000 2.142 436 I HA -0.182 3.905 4.170 -0.138 0.000 0.240 436 I C 2.496 178.738 176.117 0.209 0.000 1.078 436 I CA 1.114 62.633 61.300 0.365 0.000 1.343 436 I CB -0.252 37.905 38.000 0.262 0.000 1.046 436 I HN 0.131 nan 8.210 nan 0.000 0.405 437 Y N -0.510 119.905 120.300 0.192 0.000 2.200 437 Y HA -0.269 4.199 4.550 -0.137 0.000 0.290 437 Y C 2.322 178.542 175.900 0.533 0.000 1.137 437 Y CA 1.536 59.704 58.100 0.113 0.000 1.163 437 Y CB -0.663 37.706 38.460 -0.151 0.000 0.988 437 Y HN 0.068 nan 8.280 nan 0.000 0.518 438 F N -1.018 119.155 119.950 0.372 0.000 2.095 438 F HA -0.279 4.165 4.527 -0.139 0.000 0.298 438 F C 1.474 177.709 175.800 0.724 0.000 1.104 438 F CA 1.647 59.870 58.000 0.372 0.000 1.232 438 F CB -0.326 38.442 39.000 -0.387 0.000 0.987 438 F HN 0.082 nan 8.300 nan 0.000 0.475 439 W N -0.930 120.674 121.300 0.507 0.000 2.998 439 W HA 0.240 4.818 4.660 -0.137 0.000 0.336 439 W C 2.041 178.769 176.519 0.348 0.000 1.112 439 W CA -0.356 57.183 57.345 0.324 0.000 1.682 439 W CB -0.756 28.734 29.460 0.049 0.000 1.065 439 W HN 0.017 nan 8.180 nan 0.000 0.570 440 I N 0.569 121.457 120.570 0.531 0.000 2.264 440 I HA -0.202 3.885 4.170 -0.138 0.000 0.248 440 I C 2.296 178.545 176.117 0.221 0.000 1.111 440 I CA 2.120 63.604 61.300 0.307 0.000 1.382 440 I CB -0.493 37.629 38.000 0.203 0.000 1.060 440 I HN -0.081 nan 8.210 nan 0.000 0.418 441 G N 0.531 109.454 108.800 0.205 0.000 2.418 441 G HA2 -0.345 3.532 3.960 -0.138 0.000 0.217 441 G HA3 -0.345 3.532 3.960 -0.138 0.000 0.217 441 G C 1.637 176.646 174.900 0.182 0.000 1.158 441 G CA 1.075 46.118 45.100 -0.095 0.000 0.771 441 G HN 0.282 nan 8.290 nan 0.000 0.545 442 K N 0.356 121.061 120.400 0.509 0.000 2.057 442 K HA 0.086 4.323 4.320 -0.138 0.000 0.207 442 K C 2.484 179.196 176.600 0.187 0.000 1.049 442 K CA 1.249 57.771 56.287 0.392 0.000 0.931 442 K CB -0.373 32.315 32.500 0.313 0.000 0.714 442 K HN 0.365 nan 8.250 nan 0.000 0.440 443 M N -0.353 119.319 119.600 0.119 0.000 2.288 443 M HA -0.040 4.357 4.480 -0.138 0.000 0.266 443 M C 1.867 178.201 176.300 0.058 0.000 1.072 443 M CA 1.648 56.925 55.300 -0.039 0.000 1.132 443 M CB 0.017 32.480 32.600 -0.228 0.000 1.386 443 M HN 0.295 nan 8.290 nan 0.000 0.432 444 S N -1.557 114.182 115.700 0.065 0.000 2.524 444 S HA 0.335 4.722 4.470 -0.138 0.000 0.222 444 S C 1.531 176.148 174.600 0.028 0.000 1.040 444 S CA 0.427 58.658 58.200 0.051 0.000 0.915 444 S CB 0.581 63.798 63.200 0.030 0.000 0.831 444 S HN 0.584 nan 8.310 nan 0.000 0.492 445 G N 1.502 110.315 108.800 0.022 0.000 2.162 445 G HA2 -0.237 3.640 3.960 -0.138 0.000 0.260 445 G HA3 -0.237 3.640 3.960 -0.138 0.000 0.260 445 G C 0.027 174.892 174.900 -0.059 0.000 0.976 445 G CA 0.185 45.279 45.100 -0.009 0.000 0.655 445 G HN 0.619 nan 8.290 nan 0.000 0.533 446 R N -0.636 119.822 120.500 -0.070 0.000 2.686 446 R HA 0.598 4.855 4.340 -0.138 0.000 0.283 446 R C -0.754 175.478 176.300 -0.113 0.000 0.978 446 R CA -0.926 55.114 56.100 -0.099 0.000 0.897 446 R CB 1.610 31.855 30.300 -0.093 0.000 1.192 446 R HN 0.161 nan 8.270 nan 0.000 0.457 447 Q N 1.799 121.511 119.800 -0.148 0.000 2.245 447 Q HA 0.228 4.485 4.340 -0.138 0.000 0.256 447 Q C -1.319 174.647 176.000 -0.057 0.000 0.942 447 Q CA -0.687 55.001 55.803 -0.191 0.000 0.896 447 Q CB 0.973 29.504 28.738 -0.346 0.000 1.272 447 Q HN 0.479 nan 8.270 nan 0.000 0.442 448 Y N 1.834 122.166 120.300 0.054 0.000 2.336 448 Y HA 0.651 5.118 4.550 -0.138 0.000 0.331 448 Y C -2.180 173.784 175.900 0.107 0.000 1.211 448 Y CA -2.645 55.528 58.100 0.121 0.000 1.346 448 Y CB -0.087 38.515 38.460 0.237 0.000 1.271 448 Y HN 0.463 nan 8.280 nan 0.000 0.538 449 P HA 0.068 nan 4.420 nan 0.000 0.282 449 P C -0.114 177.172 177.300 -0.024 0.000 1.274 449 P CA -0.097 62.966 63.100 -0.061 0.000 0.770 449 P CB 1.824 33.383 31.700 -0.234 0.000 0.867 450 E N 4.624 124.832 120.200 0.013 0.000 2.110 450 E HA -0.166 4.101 4.350 -0.138 0.000 0.193 450 E C 1.577 178.293 176.600 0.192 0.000 0.988 450 E CA 1.570 58.079 56.400 0.182 0.000 0.804 450 E CB -0.580 29.208 29.700 0.146 0.000 0.745 450 E HN 0.630 nan 8.360 nan 0.000 0.458 451 W N -0.131 121.273 121.300 0.173 0.000 2.402 451 W HA 0.018 4.596 4.660 -0.137 0.000 0.286 451 W C 1.727 178.384 176.519 0.229 0.000 1.221 451 W CA 1.020 58.460 57.345 0.159 0.000 1.257 451 W CB -0.941 28.586 29.460 0.111 0.000 1.120 451 W HN 0.153 nan 8.180 nan 0.000 0.551 452 A N 2.145 124.513 122.820 -0.754 0.000 1.929 452 A HA 0.084 4.321 4.320 -0.138 0.000 0.216 452 A C 2.410 180.064 177.584 0.116 0.000 1.176 452 A CA 2.067 53.786 52.037 -0.531 0.000 0.628 452 A CB -1.511 16.893 19.000 -0.994 0.000 0.816 452 A HN 0.361 nan 8.150 nan 0.000 0.444 453 G N 0.068 108.920 108.800 0.087 0.000 2.440 453 G HA2 -0.255 3.622 3.960 -0.138 0.000 0.218 453 G HA3 -0.255 3.622 3.960 -0.138 0.000 0.218 453 G C 1.681 176.516 174.900 -0.109 0.000 1.154 453 G CA 1.181 46.233 45.100 -0.080 0.000 0.767 453 G HN 0.580 nan 8.290 nan 0.000 0.552 454 K N -0.475 119.927 120.400 0.004 0.000 2.057 454 K HA 0.049 4.286 4.320 -0.138 0.000 0.206 454 K C 2.355 179.090 176.600 0.226 0.000 1.050 454 K CA 0.828 57.140 56.287 0.041 0.000 0.935 454 K CB -0.312 32.289 32.500 0.167 0.000 0.715 454 K HN 0.249 nan 8.250 nan 0.000 0.439 455 L N 1.258 122.657 121.223 0.293 0.000 2.042 455 L HA -0.215 4.042 4.340 -0.138 0.000 0.210 455 L C 2.329 179.332 176.870 0.222 0.000 1.076 455 L CA 1.853 56.850 54.840 0.261 0.000 0.749 455 L CB -0.733 41.442 42.059 0.193 0.000 0.893 455 L HN 0.306 nan 8.230 nan 0.000 0.432 456 H N -1.716 117.495 119.070 0.234 0.000 2.290 456 H HA -0.287 4.186 4.556 -0.138 0.000 0.298 456 H C 2.191 177.554 175.328 0.060 0.000 1.087 456 H CA 2.020 58.242 56.048 0.290 0.000 1.291 456 H CB -0.290 29.758 29.762 0.476 0.000 1.369 456 H HN 0.428 nan 8.280 nan 0.000 0.492 457 F N 0.591 120.229 119.950 -0.520 0.000 2.065 457 F HA -0.277 4.167 4.527 -0.139 0.000 0.298 457 F C 1.917 177.304 175.800 -0.688 0.000 1.112 457 F CA 2.096 59.335 58.000 -1.269 0.000 1.212 457 F CB -0.803 37.166 39.000 -1.718 0.000 0.975 457 F HN 0.220 nan 8.300 nan 0.000 0.476 458 W N 0.102 121.231 121.300 -0.284 0.000 2.388 458 W HA -0.142 4.435 4.660 -0.138 0.000 0.294 458 W C 2.526 178.967 176.519 -0.130 0.000 1.212 458 W CA 1.135 58.345 57.345 -0.225 0.000 1.271 458 W CB -0.470 28.973 29.460 -0.029 0.000 1.126 458 W HN 0.017 nan 8.180 nan 0.000 0.535 459 M N -0.909 118.774 119.600 0.138 0.000 2.117 459 M HA -0.236 4.161 4.480 -0.138 0.000 0.262 459 M C 2.240 178.612 176.300 0.121 0.000 1.065 459 M CA 1.611 56.987 55.300 0.126 0.000 1.114 459 M CB -0.661 32.013 32.600 0.123 0.000 1.361 459 M HN 0.029 nan 8.290 nan 0.000 0.408 460 M N 0.126 119.784 119.600 0.098 0.000 2.099 460 M HA -0.144 4.253 4.480 -0.138 0.000 0.262 460 M C 1.912 178.312 176.300 0.166 0.000 1.067 460 M CA 1.822 57.227 55.300 0.175 0.000 1.124 460 M CB -0.591 32.140 32.600 0.218 0.000 1.353 460 M HN 0.201 nan 8.290 nan 0.000 0.410 461 F N -0.528 119.282 119.950 -0.233 0.000 2.134 461 F HA -0.167 4.277 4.527 -0.139 0.000 0.299 461 F C 1.809 177.595 175.800 -0.022 0.000 1.097 461 F CA 1.602 59.491 58.000 -0.185 0.000 1.264 461 F CB -0.187 38.329 39.000 -0.806 0.000 1.001 461 F HN -0.024 nan 8.300 nan 0.000 0.479 462 V N 0.141 120.076 119.914 0.035 0.000 2.307 462 V HA -0.217 3.820 4.120 -0.138 0.000 0.245 462 V C 2.739 178.810 176.094 -0.039 0.000 1.045 462 V CA 1.944 64.242 62.300 -0.004 0.000 1.024 462 V CB -1.556 30.327 31.823 0.101 0.000 0.651 462 V HN 0.529 nan 8.190 nan 0.000 0.449 463 G N -0.348 108.462 108.800 0.017 0.000 2.440 463 G HA2 -0.237 3.640 3.960 -0.138 0.000 0.218 463 G HA3 -0.237 3.640 3.960 -0.138 0.000 0.218 463 G C 1.754 176.628 174.900 -0.042 0.000 1.154 463 G CA 1.142 46.248 45.100 0.009 0.000 0.767 463 G HN 0.611 nan 8.290 nan 0.000 0.552 464 A N 0.971 123.795 122.820 0.006 0.000 1.898 464 A HA -0.056 4.181 4.320 -0.138 0.000 0.216 464 A C 2.289 179.823 177.584 -0.084 0.000 1.181 464 A CA 1.690 53.738 52.037 0.019 0.000 0.620 464 A CB -0.403 18.680 19.000 0.139 0.000 0.819 464 A HN 0.357 nan 8.150 nan 0.000 0.442 465 N N 0.108 118.727 118.700 -0.135 0.000 2.142 465 N HA -0.078 4.579 4.740 -0.138 0.000 0.186 465 N C 1.738 177.258 175.510 0.017 0.000 1.023 465 N CA 1.318 54.349 53.050 -0.030 0.000 0.852 465 N CB -0.373 38.037 38.487 -0.129 0.000 0.998 465 N HN 0.479 nan 8.380 nan 0.000 0.424 466 L N 0.857 122.048 121.223 -0.053 0.000 2.083 466 L HA -0.150 4.107 4.340 -0.138 0.000 0.209 466 L C 2.277 179.057 176.870 -0.151 0.000 1.083 466 L CA 1.064 55.875 54.840 -0.048 0.000 0.752 466 L CB -0.704 41.323 42.059 -0.053 0.000 0.899 466 L HN 0.161 nan 8.230 nan 0.000 0.433 467 T N -0.485 113.879 114.554 -0.318 0.000 2.674 467 T HA -0.147 4.120 4.350 -0.138 0.000 0.265 467 T C 1.440 175.710 174.700 -0.716 0.000 1.039 467 T CA 1.641 63.340 62.100 -0.667 0.000 1.150 467 T CB -0.241 67.965 68.868 -1.104 0.000 0.864 467 T HN 0.133 nan 8.240 nan 0.000 0.427 468 F N -0.777 119.047 119.950 -0.210 0.000 2.582 468 F HA 0.390 4.834 4.527 -0.139 0.000 0.290 468 F C 1.753 177.485 175.800 -0.114 0.000 1.115 468 F CA -1.069 56.776 58.000 -0.258 0.000 1.445 468 F CB -0.624 38.086 39.000 -0.483 0.000 1.126 468 F HN 0.031 nan 8.300 nan 0.000 0.574 469 F N 2.301 122.329 119.950 0.130 0.000 2.126 469 F HA -0.094 4.350 4.527 -0.138 0.000 0.299 469 F C -0.742 174.819 175.800 -0.399 0.000 1.096 469 F CA 1.447 59.478 58.000 0.052 0.000 1.255 469 F CB -1.414 37.588 39.000 0.002 0.000 0.997 469 F HN -0.124 nan 8.300 nan 0.000 0.479 470 P HA -0.146 nan 4.420 nan 0.000 0.226 470 P C 0.975 178.030 177.300 -0.408 0.000 1.153 470 P CA 1.331 64.131 63.100 -0.499 0.000 0.777 470 P CB -0.166 31.553 31.700 0.031 0.000 0.794 471 Q N -1.596 117.996 119.800 -0.347 0.000 2.291 471 Q HA -0.168 4.089 4.340 -0.138 0.000 0.205 471 Q C 1.724 177.541 176.000 -0.304 0.000 0.970 471 Q CA 1.046 56.697 55.803 -0.253 0.000 0.876 471 Q CB -0.627 28.043 28.738 -0.114 0.000 0.935 471 Q HN 0.515 nan 8.270 nan 0.000 0.455 472 H N -0.536 118.234 119.070 -0.500 0.000 2.319 472 H HA -0.156 4.317 4.556 -0.138 0.000 0.299 472 H C 1.516 176.786 175.328 -0.096 0.000 1.092 472 H CA 1.704 57.466 56.048 -0.477 0.000 1.302 472 H CB -0.021 29.190 29.762 -0.919 0.000 1.373 472 H HN 0.198 nan 8.280 nan 0.000 0.497 473 F N 0.345 120.266 119.950 -0.048 0.000 2.134 473 F HA -0.121 4.323 4.527 -0.138 0.000 0.299 473 F C 2.261 178.139 175.800 0.129 0.000 1.097 473 F CA 0.797 58.777 58.000 -0.035 0.000 1.264 473 F CB -1.099 37.667 39.000 -0.390 0.000 1.001 473 F HN 0.076 nan 8.300 nan 0.000 0.479 474 L N -0.158 121.221 121.223 0.260 0.000 2.012 474 L HA -0.172 4.085 4.340 -0.138 0.000 0.210 474 L C 2.799 179.790 176.870 0.202 0.000 1.073 474 L CA 1.591 56.544 54.840 0.187 0.000 0.748 474 L CB -1.500 40.492 42.059 -0.112 0.000 0.891 474 L HN 0.277 nan 8.230 nan 0.000 0.431 475 G N -0.343 108.604 108.800 0.246 0.000 2.421 475 G HA2 -0.236 3.642 3.960 -0.138 0.000 0.216 475 G HA3 -0.236 3.642 3.960 -0.138 0.000 0.216 475 G C 1.727 176.938 174.900 0.519 0.000 1.171 475 G CA 0.523 45.839 45.100 0.359 0.000 0.775 475 G HN 0.274 nan 8.290 nan 0.000 0.543 476 R N -0.283 120.544 120.500 0.545 0.000 2.120 476 R HA -0.015 4.242 4.340 -0.138 0.000 0.234 476 R C 2.503 179.088 176.300 0.476 0.000 1.123 476 R CA 1.118 57.526 56.100 0.514 0.000 0.975 476 R CB -0.121 30.407 30.300 0.379 0.000 0.866 476 R HN 0.275 nan 8.270 nan 0.000 0.446 477 Q N -0.586 119.488 119.800 0.457 0.000 2.444 477 Q HA 0.049 4.306 4.340 -0.138 0.000 0.206 477 Q C 0.715 177.040 176.000 0.541 0.000 0.948 477 Q CA 0.909 56.992 55.803 0.468 0.000 0.946 477 Q CB 1.164 30.204 28.738 0.504 0.000 1.027 477 Q HN 0.607 nan 8.270 nan 0.000 0.513 478 G N 1.505 110.558 108.800 0.422 0.000 2.130 478 G HA2 -0.262 3.615 3.960 -0.138 0.000 0.216 478 G HA3 -0.262 3.615 3.960 -0.138 0.000 0.216 478 G C 0.033 174.976 174.900 0.072 0.000 0.999 478 G CA 0.255 45.468 45.100 0.188 0.000 0.686 478 G HN 0.336 nan 8.290 nan 0.000 0.515 479 M N 1.601 121.093 119.600 -0.180 0.000 2.251 479 M HA 0.379 4.776 4.480 -0.138 0.000 0.346 479 M C -2.007 174.110 176.300 -0.305 0.000 1.499 479 M CA -1.480 53.407 55.300 -0.688 0.000 1.128 479 M CB 0.667 32.571 32.600 -1.161 0.000 1.809 479 M HN 0.023 nan 8.290 nan 0.000 0.464 480 P HA 0.210 nan 4.420 nan 0.000 0.274 480 P C -1.145 175.967 177.300 -0.314 0.000 1.237 480 P CA -0.238 62.584 63.100 -0.463 0.000 0.793 480 P CB 0.528 31.723 31.700 -0.842 0.000 0.977 481 R N 1.471 121.846 120.500 -0.209 0.000 2.641 481 R HA 0.257 4.514 4.340 -0.138 0.000 0.269 481 R C 0.446 176.820 176.300 0.123 0.000 1.074 481 R CA -0.143 55.880 56.100 -0.129 0.000 1.133 481 R CB -0.005 30.222 30.300 -0.121 0.000 1.029 481 R HN 0.453 nan 8.270 nan 0.000 0.488 482 R N 0.048 120.737 120.500 0.315 0.000 3.654 482 R HA -0.187 4.070 4.340 -0.138 0.000 0.302 482 R C -1.302 175.352 176.300 0.590 0.000 1.166 482 R CA 0.573 56.988 56.100 0.524 0.000 0.810 482 R CB -1.670 28.841 30.300 0.352 0.000 1.323 482 R HN 0.422 nan 8.270 nan 0.000 0.478 483 Y N -0.179 120.179 120.300 0.096 0.000 2.335 483 Y HA 0.290 4.757 4.550 -0.139 0.000 0.338 483 Y C 1.424 176.814 175.900 -0.851 0.000 0.977 483 Y CA -1.568 56.408 58.100 -0.206 0.000 1.114 483 Y CB 1.063 39.485 38.460 -0.063 0.000 1.182 483 Y HN 0.093 nan 8.280 nan 0.000 0.463 484 I N 1.144 121.203 120.570 -0.852 0.000 2.493 484 I HA -0.138 3.949 4.170 -0.138 0.000 0.254 484 I C -0.078 175.678 176.117 -0.602 0.000 1.160 484 I CA 1.604 62.276 61.300 -1.047 0.000 1.445 484 I CB 0.293 38.062 38.000 -0.384 0.000 1.086 484 I HN 0.584 nan 8.210 nan 0.000 0.433 485 D N -1.596 118.605 120.400 -0.331 0.000 2.609 485 D HA 0.353 4.910 4.640 -0.138 0.000 0.239 485 D C -1.625 174.662 176.300 -0.021 0.000 1.229 485 D CA -0.344 53.497 54.000 -0.265 0.000 0.808 485 D CB 1.501 42.148 40.800 -0.256 0.000 1.448 485 D HN 0.092 nan 8.370 nan 0.000 0.433 486 Y N -1.783 118.548 120.300 0.051 0.000 2.571 486 Y HA 0.706 5.173 4.550 -0.139 0.000 0.341 486 Y C -2.769 173.264 175.900 0.222 0.000 1.076 486 Y CA -2.391 55.822 58.100 0.189 0.000 1.029 486 Y CB 0.387 38.930 38.460 0.139 0.000 1.308 486 Y HN 0.073 nan 8.280 nan 0.000 0.461 487 P HA -0.010 nan 4.420 nan 0.000 0.265 487 P C 0.589 178.064 177.300 0.290 0.000 1.187 487 P CA 0.353 63.622 63.100 0.283 0.000 0.766 487 P CB 1.013 32.839 31.700 0.210 0.000 0.820 488 E N 3.784 124.052 120.200 0.113 0.000 2.171 488 E HA -0.261 4.006 4.350 -0.138 0.000 0.197 488 E C 1.728 178.368 176.600 0.068 0.000 0.997 488 E CA 1.934 58.388 56.400 0.090 0.000 0.810 488 E CB -0.724 28.982 29.700 0.010 0.000 0.738 488 E HN 0.474 nan 8.360 nan 0.000 0.467 489 A N -0.549 122.232 122.820 -0.066 0.000 2.131 489 A HA -0.099 4.138 4.320 -0.138 0.000 0.220 489 A C 1.382 178.865 177.584 -0.168 0.000 1.158 489 A CA 1.006 52.938 52.037 -0.175 0.000 0.665 489 A CB -0.688 18.131 19.000 -0.302 0.000 0.795 489 A HN 0.368 nan 8.150 nan 0.000 0.460 490 F N -0.775 119.241 119.950 0.110 0.000 2.765 490 F HA 0.317 4.761 4.527 -0.138 0.000 0.302 490 F C 2.235 177.995 175.800 -0.067 0.000 1.111 490 F CA -0.143 57.852 58.000 -0.010 0.000 1.359 490 F CB -0.403 38.487 39.000 -0.185 0.000 1.097 490 F HN 0.238 nan 8.300 nan 0.000 0.577 491 A N 0.003 122.959 122.820 0.227 0.000 1.877 491 A HA -0.180 4.057 4.320 -0.138 0.000 0.216 491 A C 2.342 179.968 177.584 0.069 0.000 1.186 491 A CA 2.429 54.599 52.037 0.223 0.000 0.620 491 A CB -1.143 17.951 19.000 0.156 0.000 0.822 491 A HN 0.306 nan 8.150 nan 0.000 0.443 492 T N -1.185 113.315 114.554 -0.091 0.000 2.652 492 T HA -0.224 4.043 4.350 -0.138 0.000 0.267 492 T C 1.559 176.142 174.700 -0.196 0.000 1.039 492 T CA 1.691 63.615 62.100 -0.292 0.000 1.153 492 T CB -0.415 68.051 68.868 -0.670 0.000 0.863 492 T HN 0.752 nan 8.240 nan 0.000 0.428 493 W N 1.617 122.988 121.300 0.119 0.000 2.518 493 W HA 0.094 4.671 4.660 -0.139 0.000 0.273 493 W C 2.489 178.997 176.519 -0.019 0.000 1.247 493 W CA -0.461 56.950 57.345 0.110 0.000 1.288 493 W CB -0.305 29.275 29.460 0.200 0.000 1.107 493 W HN 0.183 nan 8.180 nan 0.000 0.586 494 N N 0.430 119.179 118.700 0.081 0.000 2.120 494 N HA -0.196 4.461 4.740 -0.138 0.000 0.188 494 N C 1.529 177.052 175.510 0.021 0.000 1.024 494 N CA 1.471 54.469 53.050 -0.085 0.000 0.852 494 N CB -0.784 37.524 38.487 -0.298 0.000 1.003 494 N HN 0.129 nan 8.380 nan 0.000 0.424 495 F N 2.038 121.972 119.950 -0.026 0.000 2.102 495 F HA -0.158 4.286 4.527 -0.138 0.000 0.298 495 F C 2.263 178.034 175.800 -0.048 0.000 1.105 495 F CA 0.998 58.983 58.000 -0.024 0.000 1.239 495 F CB -0.400 38.589 39.000 -0.018 0.000 0.991 495 F HN -0.244 nan 8.300 nan 0.000 0.474 496 V N -0.695 119.271 119.914 0.086 0.000 2.295 496 V HA -0.300 3.737 4.120 -0.138 0.000 0.246 496 V C 2.642 178.667 176.094 -0.115 0.000 1.049 496 V CA 1.996 64.320 62.300 0.040 0.000 1.024 496 V CB -1.134 30.895 31.823 0.343 0.000 0.648 496 V HN 0.511 nan 8.190 nan 0.000 0.447 497 S N -0.209 115.432 115.700 -0.098 0.000 2.365 497 S HA -0.251 4.136 4.470 -0.138 0.000 0.225 497 S C 2.222 176.560 174.600 -0.437 0.000 1.039 497 S CA 2.322 60.364 58.200 -0.263 0.000 1.033 497 S CB -0.366 62.678 63.200 -0.260 0.000 0.887 497 S HN 0.620 nan 8.310 nan 0.000 0.447 498 S N 1.360 116.765 115.700 -0.492 0.000 2.368 498 S HA 0.052 4.439 4.470 -0.138 0.000 0.225 498 S C 1.798 175.651 174.600 -1.246 0.000 1.030 498 S CA 1.285 58.982 58.200 -0.837 0.000 0.999 498 S CB -0.476 62.320 63.200 -0.675 0.000 0.844 498 S HN 0.472 nan 8.310 nan 0.000 0.459 499 L N 0.912 121.646 121.223 -0.815 0.000 2.046 499 L HA -0.102 4.155 4.340 -0.138 0.000 0.208 499 L C 2.789 179.456 176.870 -0.337 0.000 1.077 499 L CA 1.327 55.852 54.840 -0.525 0.000 0.747 499 L CB -1.298 40.544 42.059 -0.361 0.000 0.896 499 L HN 0.430 nan 8.230 nan 0.000 0.432 500 G N -0.292 108.317 108.800 -0.318 0.000 2.440 500 G HA2 -0.289 3.588 3.960 -0.138 0.000 0.218 500 G HA3 -0.289 3.588 3.960 -0.138 0.000 0.218 500 G C 1.763 176.526 174.900 -0.228 0.000 1.154 500 G CA 0.901 45.864 45.100 -0.228 0.000 0.767 500 G HN 0.485 nan 8.290 nan 0.000 0.552 501 A N 0.465 123.053 122.820 -0.386 0.000 1.933 501 A HA 0.117 4.354 4.320 -0.138 0.000 0.218 501 A C 2.142 179.739 177.584 0.023 0.000 1.175 501 A CA 1.564 53.439 52.037 -0.269 0.000 0.628 501 A CB -0.489 18.275 19.000 -0.393 0.000 0.814 501 A HN 0.273 nan 8.150 nan 0.000 0.444 502 F N -0.605 119.342 119.950 -0.005 0.000 2.186 502 F HA -0.054 4.390 4.527 -0.139 0.000 0.299 502 F C 1.995 177.887 175.800 0.153 0.000 1.090 502 F CA 0.658 58.713 58.000 0.092 0.000 1.307 502 F CB -1.199 37.822 39.000 0.035 0.000 1.019 502 F HN 0.253 nan 8.300 nan 0.000 0.489 503 L N -0.042 121.323 121.223 0.236 0.000 2.017 503 L HA -0.156 4.101 4.340 -0.138 0.000 0.208 503 L C 2.369 179.366 176.870 0.211 0.000 1.073 503 L CA 1.787 56.734 54.840 0.180 0.000 0.745 503 L CB -1.228 40.890 42.059 0.099 0.000 0.894 503 L HN -0.005 nan 8.230 nan 0.000 0.432 504 S N -0.506 115.313 115.700 0.199 0.000 2.374 504 S HA -0.227 4.160 4.470 -0.138 0.000 0.227 504 S C 1.806 176.638 174.600 0.386 0.000 1.037 504 S CA 1.735 60.092 58.200 0.262 0.000 1.024 504 S CB -0.747 62.573 63.200 0.201 0.000 0.861 504 S HN 0.553 nan 8.310 nan 0.000 0.456 505 F N 2.584 122.674 119.950 0.233 0.000 2.146 505 F HA -0.011 4.433 4.527 -0.139 0.000 0.298 505 F C 2.361 178.349 175.800 0.313 0.000 1.096 505 F CA 0.694 58.865 58.000 0.286 0.000 1.275 505 F CB -1.026 38.125 39.000 0.251 0.000 1.008 505 F HN 0.164 nan 8.300 nan 0.000 0.480 506 A N -0.009 122.924 122.820 0.189 0.000 1.917 506 A HA -0.270 3.967 4.320 -0.138 0.000 0.219 506 A C 2.437 180.107 177.584 0.144 0.000 1.182 506 A CA 2.640 54.725 52.037 0.080 0.000 0.633 506 A CB -1.550 17.529 19.000 0.132 0.000 0.819 506 A HN 0.545 nan 8.150 nan 0.000 0.448 507 S N -1.504 114.340 115.700 0.241 0.000 2.382 507 S HA -0.173 4.214 4.470 -0.138 0.000 0.228 507 S C 1.829 176.642 174.600 0.354 0.000 1.027 507 S CA 1.539 59.939 58.200 0.334 0.000 0.991 507 S CB -0.647 62.791 63.200 0.397 0.000 0.823 507 S HN 0.514 nan 8.310 nan 0.000 0.469 508 F N 2.205 122.270 119.950 0.193 0.000 2.206 508 F HA 0.259 4.702 4.527 -0.140 0.000 0.298 508 F C 1.933 177.806 175.800 0.122 0.000 1.090 508 F CA 0.737 58.858 58.000 0.201 0.000 1.323 508 F CB -0.358 38.815 39.000 0.289 0.000 1.028 508 F HN 0.147 nan 8.300 nan 0.000 0.492 509 L N -1.175 120.013 121.223 -0.058 0.000 2.046 509 L HA -0.228 4.029 4.340 -0.138 0.000 0.208 509 L C 2.418 179.232 176.870 -0.093 0.000 1.077 509 L CA 1.424 56.156 54.840 -0.179 0.000 0.747 509 L CB -0.945 40.962 42.059 -0.254 0.000 0.896 509 L HN 0.186 nan 8.230 nan 0.000 0.432 510 F N 0.587 120.464 119.950 -0.121 0.000 2.102 510 F HA -0.310 4.135 4.527 -0.138 0.000 0.298 510 F C 2.407 178.099 175.800 -0.179 0.000 1.105 510 F CA 1.426 59.367 58.000 -0.097 0.000 1.239 510 F CB -0.491 38.501 39.000 -0.014 0.000 0.991 510 F HN 0.006 nan 8.300 nan 0.000 0.474 511 F N 0.963 120.641 119.950 -0.454 0.000 2.087 511 F HA -0.277 4.167 4.527 -0.139 0.000 0.299 511 F C 1.893 177.387 175.800 -0.509 0.000 1.100 511 F CA 2.080 59.658 58.000 -0.705 0.000 1.226 511 F CB -0.828 37.585 39.000 -0.979 0.000 0.983 511 F HN 0.011 nan 8.300 nan 0.000 0.479 512 L N -0.064 120.764 121.223 -0.659 0.000 2.083 512 L HA -0.119 4.138 4.340 -0.138 0.000 0.209 512 L C 2.833 179.452 176.870 -0.418 0.000 1.083 512 L CA 1.175 55.641 54.840 -0.624 0.000 0.752 512 L CB -1.590 40.220 42.059 -0.415 0.000 0.899 512 L HN 0.383 nan 8.230 nan 0.000 0.433 513 G N -0.297 108.284 108.800 -0.365 0.000 2.418 513 G HA2 -0.198 3.679 3.960 -0.138 0.000 0.217 513 G HA3 -0.198 3.679 3.960 -0.138 0.000 0.217 513 G C 1.603 176.351 174.900 -0.253 0.000 1.158 513 G CA 0.875 45.825 45.100 -0.250 0.000 0.771 513 G HN 0.176 nan 8.290 nan 0.000 0.545 514 V N 1.524 121.132 119.914 -0.510 0.000 2.332 514 V HA -0.161 3.876 4.120 -0.138 0.000 0.248 514 V C 2.808 178.750 176.094 -0.253 0.000 1.055 514 V CA 1.224 63.275 62.300 -0.415 0.000 1.038 514 V CB -0.326 31.212 31.823 -0.476 0.000 0.651 514 V HN 0.282 nan 8.190 nan 0.000 0.450 515 I N -0.687 119.613 120.570 -0.451 0.000 2.252 515 I HA -0.219 3.868 4.170 -0.138 0.000 0.245 515 I C 2.333 178.372 176.117 -0.131 0.000 1.102 515 I CA 1.809 62.893 61.300 -0.359 0.000 1.385 515 I CB -1.164 36.491 38.000 -0.575 0.000 1.064 515 I HN 0.355 nan 8.210 nan 0.000 0.414 516 F N 1.272 121.094 119.950 -0.213 0.000 2.102 516 F HA -0.317 4.126 4.527 -0.140 0.000 0.298 516 F C 2.800 178.554 175.800 -0.077 0.000 1.105 516 F CA 1.697 59.622 58.000 -0.126 0.000 1.239 516 F CB -0.798 38.129 39.000 -0.122 0.000 0.991 516 F HN 0.057 nan 8.300 nan 0.000 0.474 517 Y N 0.978 121.226 120.300 -0.086 0.000 2.097 517 Y HA -0.288 4.179 4.550 -0.138 0.000 0.282 517 Y C 2.516 178.307 175.900 -0.182 0.000 1.152 517 Y CA 2.645 60.665 58.100 -0.135 0.000 1.136 517 Y CB -0.986 37.436 38.460 -0.064 0.000 0.975 517 Y HN 0.068 nan 8.280 nan 0.000 0.498 518 T N 1.339 115.901 114.554 0.013 0.000 2.684 518 T HA -0.218 4.049 4.350 -0.138 0.000 0.267 518 T C 1.935 176.525 174.700 -0.183 0.000 1.036 518 T CA 1.987 64.064 62.100 -0.038 0.000 1.148 518 T CB -0.566 68.331 68.868 0.049 0.000 0.863 518 T HN 0.338 nan 8.240 nan 0.000 0.436 519 L N 1.051 122.151 121.223 -0.205 0.000 2.291 519 L HA -0.031 4.226 4.340 -0.138 0.000 0.214 519 L C 2.896 179.589 176.870 -0.295 0.000 1.120 519 L CA 1.356 56.078 54.840 -0.198 0.000 0.799 519 L CB -0.794 41.189 42.059 -0.128 0.000 0.925 519 L HN 0.484 nan 8.230 nan 0.000 0.446 520 T N -2.402 111.875 114.554 -0.463 0.000 3.033 520 T HA -0.018 4.249 4.350 -0.138 0.000 0.248 520 T C 1.457 175.915 174.700 -0.403 0.000 1.040 520 T CA 0.105 61.917 62.100 -0.480 0.000 1.133 520 T CB 0.093 68.532 68.868 -0.715 0.000 0.895 520 T HN 0.447 nan 8.240 nan 0.000 0.465 521 R N 0.694 120.880 120.500 -0.523 0.000 2.534 521 R HA 0.450 4.707 4.340 -0.138 0.000 0.438 521 R C 0.687 176.645 176.300 -0.572 0.000 0.913 521 R CA -0.657 55.143 56.100 -0.500 0.000 1.130 521 R CB -0.092 29.920 30.300 -0.480 0.000 1.611 521 R HN 0.256 nan 8.270 nan 0.000 0.571 522 G N 1.089 109.616 108.800 -0.455 0.000 2.594 522 G HA2 0.423 4.300 3.960 -0.138 0.000 0.243 522 G HA3 0.423 4.300 3.960 -0.138 0.000 0.243 522 G C 0.107 174.931 174.900 -0.126 0.000 1.229 522 G CA -0.139 44.829 45.100 -0.221 0.000 0.843 522 G HN 0.404 nan 8.290 nan 0.000 0.578 523 A N 1.247 124.035 122.820 -0.053 0.000 2.567 523 A HA 0.294 4.531 4.320 -0.138 0.000 0.240 523 A C 1.092 178.619 177.584 -0.095 0.000 1.053 523 A CA -0.071 51.930 52.037 -0.061 0.000 0.755 523 A CB -0.019 18.952 19.000 -0.049 0.000 0.978 523 A HN 0.848 nan 8.150 nan 0.000 0.507 524 R N 2.570 123.022 120.500 -0.079 0.000 2.522 524 R HA 0.254 4.511 4.340 -0.138 0.000 0.284 524 R C -0.669 175.576 176.300 -0.093 0.000 1.032 524 R CA -0.109 55.945 56.100 -0.077 0.000 1.049 524 R CB 0.103 30.371 30.300 -0.054 0.000 0.956 524 R HN 0.467 nan 8.270 nan 0.000 0.422 525 V N 5.027 124.877 119.914 -0.107 0.000 2.530 525 V HA 0.084 4.121 4.120 -0.138 0.000 0.282 525 V C 1.251 177.322 176.094 -0.040 0.000 1.048 525 V CA 0.335 62.561 62.300 -0.123 0.000 0.997 525 V CB 1.346 33.065 31.823 -0.173 0.000 0.987 525 V HN 1.106 nan 8.190 nan 0.000 0.477 526 T N 0.972 115.517 114.554 -0.015 0.000 2.964 526 T HA 0.387 4.654 4.350 -0.138 0.000 0.249 526 T C 0.646 175.374 174.700 0.047 0.000 1.000 526 T CA 0.515 62.623 62.100 0.012 0.000 0.992 526 T CB 0.409 69.279 68.868 0.002 0.000 1.087 526 T HN 0.753 nan 8.240 nan 0.000 0.489 527 A N 1.616 124.484 122.820 0.080 0.000 2.304 527 A HA 0.636 4.873 4.320 -0.138 0.000 0.301 527 A C 0.920 178.608 177.584 0.173 0.000 1.132 527 A CA -0.665 51.436 52.037 0.108 0.000 0.819 527 A CB 0.476 19.534 19.000 0.097 0.000 1.094 527 A HN 0.166 nan 8.150 nan 0.000 0.492 528 N N 0.788 119.572 118.700 0.141 0.000 2.084 528 N HA -0.101 4.556 4.740 -0.138 0.000 0.190 528 N C 0.184 175.847 175.510 0.256 0.000 1.030 528 N CA 1.436 54.592 53.050 0.176 0.000 0.849 528 N CB -0.076 38.489 38.487 0.130 0.000 1.012 528 N HN 0.676 nan 8.380 nan 0.000 0.423 529 N N 0.156 118.947 118.700 0.152 0.000 2.564 529 N HA 0.033 4.690 4.740 -0.138 0.000 0.248 529 N C -0.635 174.783 175.510 -0.154 0.000 0.986 529 N CA -0.407 52.643 53.050 0.001 0.000 0.921 529 N CB 0.249 38.736 38.487 -0.000 0.000 1.136 529 N HN 0.203 nan 8.380 nan 0.000 0.509 530 Y N 0.987 121.157 120.300 -0.217 0.000 2.461 530 Y HA 0.398 4.865 4.550 -0.139 0.000 0.277 530 Y C 0.772 176.393 175.900 -0.465 0.000 1.182 530 Y CA -0.791 57.102 58.100 -0.345 0.000 1.276 530 Y CB -0.252 37.964 38.460 -0.407 0.000 1.087 530 Y HN 0.335 nan 8.280 nan 0.000 0.519 531 W N 2.051 123.092 121.300 -0.432 0.000 3.186 531 W HA 0.229 4.805 4.660 -0.139 0.000 0.281 531 W C 0.096 176.456 176.519 -0.265 0.000 1.188 531 W CA 0.256 57.381 57.345 -0.365 0.000 1.927 531 W CB -0.112 28.913 29.460 -0.724 0.000 1.328 531 W HN 0.084 nan 8.180 nan 0.000 0.514 532 N N -1.444 117.215 118.700 -0.067 0.000 3.116 532 N HA 0.008 4.665 4.740 -0.138 0.000 0.244 532 N C 0.239 175.676 175.510 -0.120 0.000 1.485 532 N CA -0.291 52.726 53.050 -0.055 0.000 0.884 532 N CB 0.401 38.898 38.487 0.016 0.000 1.415 532 N HN 0.115 nan 8.380 nan 0.000 0.524 533 E N -0.491 119.642 120.200 -0.110 0.000 2.267 533 E HA -0.245 4.022 4.350 -0.138 0.000 0.197 533 E C 0.241 176.672 176.600 -0.282 0.000 0.998 533 E CA 1.546 57.822 56.400 -0.207 0.000 0.830 533 E CB -0.670 28.868 29.700 -0.270 0.000 0.751 533 E HN 0.688 nan 8.360 nan 0.000 0.491 534 H N 0.776 119.778 119.070 -0.112 0.000 2.547 534 H HA 0.338 4.811 4.556 -0.138 0.000 0.266 534 H C 0.286 175.528 175.328 -0.144 0.000 0.988 534 H CA 0.624 56.606 56.048 -0.111 0.000 1.147 534 H CB 0.256 29.951 29.762 -0.112 0.000 1.365 534 H HN 0.163 nan 8.280 nan 0.000 0.589 535 A N 2.350 125.082 122.820 -0.147 0.000 2.666 535 A HA 0.094 4.331 4.320 -0.138 0.000 0.312 535 A C 0.213 177.792 177.584 -0.009 0.000 1.471 535 A CA -0.498 51.410 52.037 -0.215 0.000 1.134 535 A CB -0.332 18.159 19.000 -0.849 0.000 1.129 535 A HN 0.307 nan 8.150 nan 0.000 0.539 536 D N 1.029 121.511 120.400 0.138 0.000 2.479 536 D HA 0.053 4.610 4.640 -0.138 0.000 0.218 536 D C 0.638 177.065 176.300 0.211 0.000 1.177 536 D CA 0.454 54.535 54.000 0.134 0.000 0.830 536 D CB -0.401 40.420 40.800 0.035 0.000 1.014 536 D HN 0.395 nan 8.370 nan 0.000 0.503 537 T N -2.406 112.363 114.554 0.358 0.000 2.881 537 T HA 0.377 4.644 4.350 -0.138 0.000 0.278 537 T C 1.455 176.384 174.700 0.381 0.000 0.982 537 T CA -0.824 61.467 62.100 0.319 0.000 0.989 537 T CB 1.209 70.242 68.868 0.275 0.000 1.058 537 T HN -0.027 nan 8.240 nan 0.000 0.529 538 L N 0.822 122.253 121.223 0.347 0.000 2.275 538 L HA -0.028 4.229 4.340 -0.138 0.000 0.215 538 L C 2.985 180.041 176.870 0.311 0.000 1.119 538 L CA 1.041 56.089 54.840 0.347 0.000 0.790 538 L CB -0.551 41.733 42.059 0.376 0.000 0.919 538 L HN 0.841 nan 8.230 nan 0.000 0.443 539 E N 0.073 120.403 120.200 0.217 0.000 2.204 539 E HA -0.247 4.020 4.350 -0.138 0.000 0.194 539 E C 1.603 178.120 176.600 -0.139 0.000 0.989 539 E CA 1.159 57.549 56.400 -0.015 0.000 0.824 539 E CB -0.519 29.148 29.700 -0.055 0.000 0.756 539 E HN 0.607 nan 8.360 nan 0.000 0.477 540 W N 2.135 123.569 121.300 0.223 0.000 2.937 540 W HA 0.028 4.605 4.660 -0.137 0.000 0.245 540 W C 2.017 178.583 176.519 0.079 0.000 1.306 540 W CA 0.946 58.355 57.345 0.107 0.000 1.470 540 W CB 0.192 29.697 29.460 0.074 0.000 1.132 540 W HN 0.149 nan 8.180 nan 0.000 0.675 541 T N -2.289 112.418 114.554 0.254 0.000 3.081 541 T HA 0.222 4.489 4.350 -0.138 0.000 0.250 541 T C 0.565 175.321 174.700 0.094 0.000 1.100 541 T CA 0.064 62.266 62.100 0.169 0.000 1.038 541 T CB -0.261 68.708 68.868 0.169 0.000 0.962 541 T HN -0.124 nan 8.240 nan 0.000 0.516 542 L N 2.163 123.422 121.223 0.060 0.000 2.400 542 L HA 0.524 4.782 4.340 -0.138 0.000 0.264 542 L C 1.058 177.943 176.870 0.024 0.000 1.061 542 L CA -1.326 53.500 54.840 -0.023 0.000 0.799 542 L CB 0.969 42.949 42.059 -0.130 0.000 1.240 542 L HN 0.140 nan 8.230 nan 0.000 0.461 543 T N -2.105 112.447 114.554 -0.003 0.000 2.701 543 T HA 0.205 4.472 4.350 -0.138 0.000 0.303 543 T C 0.096 174.831 174.700 0.059 0.000 1.030 543 T CA -0.701 61.416 62.100 0.030 0.000 1.010 543 T CB 0.688 69.556 68.868 0.002 0.000 1.007 543 T HN 0.483 nan 8.240 nan 0.000 0.532 544 S N 2.981 118.734 115.700 0.088 0.000 2.667 544 S HA 0.433 4.820 4.470 -0.138 0.000 0.304 544 S C -2.377 172.263 174.600 0.065 0.000 1.135 544 S CA -0.976 57.296 58.200 0.119 0.000 1.125 544 S CB 0.929 64.256 63.200 0.212 0.000 0.996 544 S HN 0.684 nan 8.310 nan 0.000 0.474 545 P HA 0.382 nan 4.420 nan 0.000 0.274 545 P C -2.914 174.389 177.300 0.006 0.000 1.246 545 P CA -1.718 61.413 63.100 0.052 0.000 0.795 545 P CB -0.518 31.210 31.700 0.047 0.000 1.006 546 P HA 0.180 nan 4.420 nan 0.000 0.272 546 P C -2.125 175.094 177.300 -0.135 0.000 1.230 546 P CA -1.135 61.905 63.100 -0.100 0.000 0.788 546 P CB -1.259 30.344 31.700 -0.162 0.000 0.949 547 P HA 0.027 nan 4.420 nan 0.000 0.269 547 P C 0.587 177.760 177.300 -0.211 0.000 1.215 547 P CA 0.226 63.238 63.100 -0.146 0.000 0.780 547 P CB 0.767 32.397 31.700 -0.117 0.000 0.898 548 E N 0.485 120.538 120.200 -0.244 0.000 2.114 548 E HA -0.217 4.050 4.350 -0.138 0.000 0.199 548 E C -0.046 176.223 176.600 -0.551 0.000 1.008 548 E CA 1.544 57.693 56.400 -0.419 0.000 0.810 548 E CB -0.328 29.092 29.700 -0.468 0.000 0.739 548 E HN 0.646 nan 8.360 nan 0.000 0.456 549 H N -0.342 118.646 119.070 -0.136 0.000 2.551 549 H HA 0.208 4.681 4.556 -0.139 0.000 0.321 549 H C -0.229 175.019 175.328 -0.133 0.000 1.028 549 H CA -0.514 55.468 56.048 -0.111 0.000 1.215 549 H CB 1.353 31.067 29.762 -0.080 0.000 1.414 549 H HN -0.005 nan 8.280 nan 0.000 0.480 550 T N 0.211 114.731 114.554 -0.058 0.000 2.944 550 T HA 0.529 4.796 4.350 -0.138 0.000 0.284 550 T C -0.172 174.465 174.700 -0.104 0.000 1.010 550 T CA -0.679 61.270 62.100 -0.252 0.000 1.025 550 T CB 0.977 69.530 68.868 -0.525 0.000 1.079 550 T HN 0.423 nan 8.240 nan 0.000 0.516 551 F N 0.000 119.948 119.950 -0.003 0.000 2.286 551 F HA 0.000 4.444 4.527 -0.139 0.000 0.279 551 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 551 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 551 F HN 0.000 nan 8.300 nan 0.000 0.574