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 3iro_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLFKIRMPET VAEGTRLALR AFSLVVAVDE HGGIGDGRSI PWNVPEDMKF DATA SEQUENCE FRDLTTKLRG KNVKPSPAKR NAVVMGRKTW DSIPPKFRPL PGRLNVVLSS DATA SEQUENCE TLTTQHLLDG LPDEEKRNLH ADSIVAVNGG LEQALRLLAS PNYTPSIETV DATA SEQUENCE YCIGGGSVYA EALRPPCVHL LQAIYRTTIR ASESSCSVFF RVPESGTEAA DATA SEQUENCE AGIEWQRETI SEELTSANGN ETKYYFEKLI PRNREEEQYL SLVDRIIREG DATA SEQUENCE NVKHDRTGVG TLSIFGAQMR FSLRNNRLPL LTTKRVFWRG VCEELLWFLR DATA SEQUENCE GETYAKKLSD KGVHIWDDNG SRAFLDSRGL TEYEEMDLGP VYGFQWRHFG DATA SEQUENCE AAYTHHDANY DGQGVDQIKA IVETLKTNPD DRRMLFTAWN PSALPRMALP DATA SEQUENCE PCHLLAQFYV SNGELSCMLY QRSCDMGLGV PFNIASYALL TILIAKATGL DATA SEQUENCE RPGELVHTLG DAHVYSNHVE PCNEQLKRVP RAFPYLVFRR EREFLEDYEE DATA SEQUENCE GDMEVIDYAP YPPISM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.503 174.600 -0.162 0.000 1.055 2 S CA 0.000 58.001 58.200 -0.331 0.000 1.107 2 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 3 L N 1.794 122.915 121.223 -0.170 0.000 2.351 3 L HA -0.089 4.247 4.340 -0.006 0.000 0.220 3 L C 1.568 178.327 176.870 -0.186 0.000 1.127 3 L CA 1.310 56.039 54.840 -0.185 0.000 0.786 3 L CB -0.466 41.416 42.059 -0.295 0.000 0.914 3 L HN 0.323 nan 8.230 nan 0.000 0.443 4 F N -0.294 119.631 119.950 -0.041 0.000 2.416 4 F HA 0.011 4.534 4.527 -0.006 0.000 0.296 4 F C 1.710 177.489 175.800 -0.034 0.000 1.099 4 F CA 0.428 58.411 58.000 -0.028 0.000 1.427 4 F CB -0.216 38.765 39.000 -0.030 0.000 1.079 4 F HN -0.080 nan 8.300 nan 0.000 0.536 5 K N 0.299 120.748 120.400 0.082 0.000 2.318 5 K HA 0.324 4.640 4.320 -0.006 0.000 0.243 5 K C -0.292 176.438 176.600 0.215 0.000 1.047 5 K CA -0.554 55.770 56.287 0.062 0.000 0.937 5 K CB 0.758 33.111 32.500 -0.246 0.000 1.225 5 K HN -0.226 nan 8.250 nan 0.000 0.506 6 I N 2.368 123.123 120.570 0.308 0.000 2.388 6 I HA 0.182 4.348 4.170 -0.006 0.000 0.281 6 I C 0.111 176.385 176.117 0.261 0.000 1.046 6 I CA -0.440 61.001 61.300 0.234 0.000 1.187 6 I CB 0.842 38.908 38.000 0.109 0.000 1.351 6 I HN 0.542 nan 8.210 nan 0.000 0.472 7 R N 6.256 126.861 120.500 0.175 0.000 2.446 7 R HA 0.120 4.456 4.340 -0.006 0.000 0.314 7 R C 0.017 176.222 176.300 -0.158 0.000 1.003 7 R CA -0.289 55.680 56.100 -0.219 0.000 1.018 7 R CB 0.509 30.674 30.300 -0.225 0.000 0.945 7 R HN 0.387 nan 8.270 nan 0.000 0.419 8 M N 7.179 126.666 119.600 -0.189 0.000 2.238 8 M HA 0.151 4.628 4.480 -0.006 0.000 0.350 8 M C -1.702 174.523 176.300 -0.124 0.000 1.321 8 M CA -2.047 53.189 55.300 -0.105 0.000 1.097 8 M CB 0.423 32.994 32.600 -0.048 0.000 1.713 8 M HN 0.518 nan 8.290 nan 0.000 0.455 9 P HA 0.074 nan 4.420 nan 0.000 0.274 9 P C 0.204 177.458 177.300 -0.077 0.000 1.260 9 P CA -0.106 62.944 63.100 -0.083 0.000 0.793 9 P CB 0.749 32.407 31.700 -0.069 0.000 1.048 10 E N -0.279 119.882 120.200 -0.065 0.000 2.347 10 E HA -0.068 4.279 4.350 -0.006 0.000 0.196 10 E C 1.664 178.238 176.600 -0.044 0.000 1.008 10 E CA 1.323 57.689 56.400 -0.055 0.000 0.852 10 E CB -0.982 28.689 29.700 -0.047 0.000 0.783 10 E HN 0.605 nan 8.360 nan 0.000 0.505 11 T N -1.746 112.782 114.554 -0.043 0.000 3.088 11 T HA 0.007 4.353 4.350 -0.006 0.000 0.259 11 T C 1.976 176.654 174.700 -0.037 0.000 1.122 11 T CA 0.521 62.600 62.100 -0.035 0.000 1.095 11 T CB -0.248 68.600 68.868 -0.033 0.000 0.930 11 T HN -0.018 nan 8.240 nan 0.000 0.508 12 V N 1.638 121.522 119.914 -0.050 0.000 2.409 12 V HA -0.301 3.815 4.120 -0.006 0.000 0.261 12 V C 2.627 178.688 176.094 -0.054 0.000 1.099 12 V CA 2.289 64.552 62.300 -0.061 0.000 1.100 12 V CB -1.231 30.559 31.823 -0.055 0.000 0.677 12 V HN 0.727 nan 8.190 nan 0.000 0.460 13 A N -0.826 121.978 122.820 -0.027 0.000 1.862 13 A HA -0.078 4.238 4.320 -0.006 0.000 0.211 13 A C 2.130 179.722 177.584 0.014 0.000 1.220 13 A CA 1.187 53.224 52.037 -0.001 0.000 0.616 13 A CB -0.720 18.284 19.000 0.007 0.000 0.878 13 A HN 0.718 nan 8.150 nan 0.000 0.453 14 E N 0.058 120.262 120.200 0.006 0.000 2.072 14 E HA -0.249 4.097 4.350 -0.006 0.000 0.218 14 E C 1.996 178.608 176.600 0.019 0.000 1.051 14 E CA 2.136 58.544 56.400 0.012 0.000 0.880 14 E CB -1.003 28.698 29.700 0.002 0.000 0.783 14 E HN 0.393 nan 8.360 nan 0.000 0.473 15 G N 0.016 108.820 108.800 0.007 0.000 2.830 15 G HA2 -0.434 3.522 3.960 -0.006 0.000 0.230 15 G HA3 -0.434 3.522 3.960 -0.006 0.000 0.230 15 G C 1.603 176.524 174.900 0.035 0.000 1.172 15 G CA 2.672 47.779 45.100 0.011 0.000 0.764 15 G HN 0.587 nan 8.290 nan 0.000 0.640 16 T N -2.063 112.523 114.554 0.053 0.000 3.251 16 T HA 0.404 4.751 4.350 -0.006 0.000 0.259 16 T C 0.734 175.506 174.700 0.119 0.000 0.998 16 T CA -0.334 61.827 62.100 0.101 0.000 0.905 16 T CB 0.185 69.149 68.868 0.160 0.000 1.067 16 T HN 0.354 nan 8.240 nan 0.000 0.569 17 R N 1.483 122.035 120.500 0.086 0.000 2.449 17 R HA 0.222 4.558 4.340 -0.006 0.000 0.296 17 R C -0.228 176.114 176.300 0.069 0.000 1.047 17 R CA -0.700 55.449 56.100 0.080 0.000 1.018 17 R CB 0.113 30.447 30.300 0.057 0.000 0.962 17 R HN 0.304 nan 8.270 nan 0.000 0.428 18 L N 5.396 126.658 121.223 0.065 0.000 2.562 18 L HA 0.042 4.379 4.340 -0.006 0.000 0.271 18 L C 0.819 177.704 176.870 0.024 0.000 1.167 18 L CA 0.801 55.663 54.840 0.037 0.000 0.917 18 L CB 0.817 42.884 42.059 0.013 0.000 1.187 18 L HN 0.855 nan 8.230 nan 0.000 0.482 19 A N 6.283 129.117 122.820 0.024 0.000 1.874 19 A HA 0.226 4.542 4.320 -0.006 0.000 0.214 19 A C 0.618 178.207 177.584 0.009 0.000 1.189 19 A CA 0.901 52.953 52.037 0.024 0.000 0.615 19 A CB -0.146 18.877 19.000 0.038 0.000 0.830 19 A HN 0.613 nan 8.150 nan 0.000 0.443 20 L N -1.173 120.046 121.223 -0.007 0.000 2.422 20 L HA 0.527 4.863 4.340 -0.006 0.000 0.264 20 L C -0.428 176.397 176.870 -0.074 0.000 0.984 20 L CA -1.141 53.687 54.840 -0.020 0.000 0.819 20 L CB 1.974 44.043 42.059 0.018 0.000 1.330 20 L HN 0.177 nan 8.230 nan 0.000 0.410 21 R N 1.921 122.377 120.500 -0.072 0.000 2.410 21 R HA 0.665 5.001 4.340 -0.006 0.000 0.288 21 R C -0.294 175.974 176.300 -0.052 0.000 1.051 21 R CA 0.012 56.046 56.100 -0.110 0.000 1.021 21 R CB 1.284 31.543 30.300 -0.069 0.000 1.032 21 R HN 0.714 nan 8.270 nan 0.000 0.481 22 A N 4.027 126.755 122.820 -0.153 0.000 2.366 22 A HA 0.513 4.829 4.320 -0.006 0.000 0.249 22 A C -0.547 177.155 177.584 0.196 0.000 1.084 22 A CA 0.087 52.132 52.037 0.013 0.000 0.794 22 A CB -0.177 18.783 19.000 -0.066 0.000 1.034 22 A HN 0.761 nan 8.150 nan 0.000 0.491 23 F N -1.435 118.508 119.950 -0.011 0.000 2.741 23 F HA 0.754 5.277 4.527 -0.006 0.000 0.313 23 F C -0.399 175.418 175.800 0.028 0.000 1.153 23 F CA -0.749 57.229 58.000 -0.036 0.000 0.931 23 F CB 0.936 39.927 39.000 -0.014 0.000 1.335 23 F HN 0.428 nan 8.300 nan 0.000 0.460 24 S N 1.229 116.893 115.700 -0.060 0.000 2.648 24 S HA 0.769 5.235 4.470 -0.006 0.000 0.305 24 S C -1.546 173.240 174.600 0.310 0.000 1.094 24 S CA -0.845 57.361 58.200 0.011 0.000 0.983 24 S CB 1.898 65.180 63.200 0.137 0.000 1.101 24 S HN 0.804 nan 8.310 nan 0.000 0.514 25 L N 2.162 123.596 121.223 0.352 0.000 2.385 25 L HA 0.745 5.081 4.340 -0.006 0.000 0.273 25 L C -1.682 175.443 176.870 0.424 0.000 0.990 25 L CA -0.606 54.499 54.840 0.442 0.000 0.821 25 L CB 1.305 43.581 42.059 0.363 0.000 1.279 25 L HN 0.453 nan 8.230 nan 0.000 0.412 26 V N 4.923 125.082 119.914 0.409 0.000 2.628 26 V HA 0.783 4.900 4.120 -0.006 0.000 0.306 26 V C -0.516 175.699 176.094 0.202 0.000 1.045 26 V CA -0.682 61.816 62.300 0.329 0.000 0.905 26 V CB 1.786 33.776 31.823 0.277 0.000 0.997 26 V HN 0.563 nan 8.190 nan 0.000 0.436 27 V N 2.373 122.309 119.914 0.037 0.000 3.167 27 V HA 0.868 4.984 4.120 -0.006 0.000 0.293 27 V C -1.028 174.997 176.094 -0.115 0.000 1.379 27 V CA -0.001 62.193 62.300 -0.177 0.000 1.019 27 V CB 2.400 33.653 31.823 -0.950 0.000 1.115 27 V HN 1.348 nan 8.190 nan 0.000 0.442 28 A N 4.512 127.310 122.820 -0.037 0.000 2.331 28 A HA 0.958 5.275 4.320 -0.006 0.000 0.320 28 A C -0.764 176.796 177.584 -0.041 0.000 1.138 28 A CA -0.042 51.976 52.037 -0.033 0.000 0.790 28 A CB 1.587 20.648 19.000 0.103 0.000 1.206 28 A HN 2.002 nan 8.150 nan 0.000 0.470 29 V N 0.281 120.047 119.914 -0.246 0.000 3.007 29 V HA 0.751 4.867 4.120 -0.006 0.000 0.311 29 V C -0.679 175.114 176.094 -0.501 0.000 1.120 29 V CA -0.936 61.228 62.300 -0.227 0.000 0.980 29 V CB 1.658 33.438 31.823 -0.071 0.000 1.033 29 V HN 0.980 nan 8.190 nan 0.000 0.429 30 D N 0.862 120.990 120.400 -0.453 0.000 2.398 30 D HA 0.235 4.871 4.640 -0.006 0.000 0.247 30 D C 0.779 176.929 176.300 -0.250 0.000 1.227 30 D CA -0.171 53.552 54.000 -0.461 0.000 0.980 30 D CB 0.695 41.370 40.800 -0.209 0.000 1.106 30 D HN 0.685 nan 8.370 nan 0.000 0.493 31 E N -1.363 118.661 120.200 -0.292 0.000 2.209 31 E HA -0.228 4.118 4.350 -0.006 0.000 0.196 31 E C 1.402 177.913 176.600 -0.149 0.000 0.993 31 E CA 0.909 57.169 56.400 -0.233 0.000 0.819 31 E CB -0.113 29.427 29.700 -0.266 0.000 0.745 31 E HN 0.452 nan 8.360 nan 0.000 0.477 32 H N -1.058 118.063 119.070 0.086 0.000 2.529 32 H HA 0.068 4.617 4.556 -0.010 0.000 0.277 32 H C 1.568 177.073 175.328 0.296 0.000 0.999 32 H CA 1.149 57.313 56.048 0.194 0.000 1.256 32 H CB 0.665 30.597 29.762 0.284 0.000 1.402 32 H HN 0.357 nan 8.280 nan 0.000 0.566 33 G N 0.196 109.178 108.800 0.303 0.000 2.134 33 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.209 33 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.209 33 G C 0.777 175.896 174.900 0.365 0.000 0.993 33 G CA 0.096 45.391 45.100 0.324 0.000 0.669 33 G HN 0.738 nan 8.290 nan 0.000 0.519 34 G N -0.864 108.095 108.800 0.265 0.000 2.569 34 G HA2 0.545 4.502 3.960 -0.006 0.000 0.249 34 G HA3 0.545 4.502 3.960 -0.006 0.000 0.249 34 G C 1.100 176.169 174.900 0.282 0.000 1.216 34 G CA -0.005 45.165 45.100 0.116 0.000 0.845 34 G HN 0.388 nan 8.290 nan 0.000 0.568 35 I N 0.593 121.280 120.570 0.194 0.000 2.899 35 I HA 0.356 4.522 4.170 -0.006 0.000 0.257 35 I C 1.478 177.654 176.117 0.099 0.000 1.115 35 I CA 0.990 62.430 61.300 0.234 0.000 1.451 35 I CB 0.170 38.286 38.000 0.194 0.000 1.251 35 I HN 0.699 nan 8.210 nan 0.000 0.456 36 G N 0.028 108.783 108.800 -0.074 0.000 2.348 36 G HA2 0.056 4.012 3.960 -0.006 0.000 0.296 36 G HA3 0.056 4.012 3.960 -0.006 0.000 0.296 36 G C -1.740 173.039 174.900 -0.202 0.000 1.258 36 G CA -0.368 44.545 45.100 -0.311 0.000 0.868 36 G HN 0.007 nan 8.290 nan 0.000 0.488 37 D N -0.481 119.788 120.400 -0.218 0.000 3.058 37 D HA 0.460 5.097 4.640 -0.006 0.000 0.272 37 D C 1.569 177.801 176.300 -0.113 0.000 1.350 37 D CA 1.141 55.052 54.000 -0.148 0.000 0.863 37 D CB -0.434 40.276 40.800 -0.150 0.000 1.064 37 D HN 1.508 nan 8.370 nan 0.000 0.488 38 G N 1.365 110.108 108.800 -0.094 0.000 2.451 38 G HA2 -0.426 3.530 3.960 -0.006 0.000 0.253 38 G HA3 -0.426 3.530 3.960 -0.006 0.000 0.253 38 G C 1.395 176.249 174.900 -0.077 0.000 1.033 38 G CA 0.969 46.029 45.100 -0.067 0.000 0.633 38 G HN 0.515 nan 8.290 nan 0.000 0.537 39 R N -1.039 119.400 120.500 -0.103 0.000 2.773 39 R HA 0.257 4.594 4.340 -0.006 0.000 0.196 39 R C 0.886 177.098 176.300 -0.147 0.000 0.938 39 R CA 0.496 56.531 56.100 -0.108 0.000 1.265 39 R CB 0.195 30.442 30.300 -0.088 0.000 1.668 39 R HN 0.401 nan 8.270 nan 0.000 0.583 40 S N 2.106 117.704 115.700 -0.169 0.000 2.400 40 S HA 0.375 4.841 4.470 -0.006 0.000 0.295 40 S C -0.170 174.224 174.600 -0.343 0.000 1.113 40 S CA -0.469 57.601 58.200 -0.217 0.000 1.064 40 S CB 0.204 63.293 63.200 -0.185 0.000 0.990 40 S HN 0.265 nan 8.310 nan 0.000 0.502 41 I N 8.371 128.717 120.570 -0.372 0.000 2.502 41 I HA 0.390 4.556 4.170 -0.006 0.000 0.276 41 I C -1.730 174.092 176.117 -0.491 0.000 1.057 41 I CA -2.209 58.746 61.300 -0.574 0.000 1.163 41 I CB 1.753 39.511 38.000 -0.403 0.000 1.288 41 I HN 0.573 nan 8.210 nan 0.000 0.479 42 P HA 0.098 nan 4.420 nan 0.000 0.255 42 P C -0.974 176.266 177.300 -0.100 0.000 1.357 42 P CA 0.029 62.956 63.100 -0.289 0.000 0.839 42 P CB -0.112 31.464 31.700 -0.206 0.000 1.356 43 W N 1.147 122.405 121.300 -0.069 0.000 2.291 43 W HA 0.354 5.011 4.660 -0.006 0.000 0.312 43 W C 0.080 176.544 176.519 -0.090 0.000 1.061 43 W CA -0.953 56.343 57.345 -0.082 0.000 1.296 43 W CB 0.066 29.471 29.460 -0.092 0.000 1.223 43 W HN -0.006 nan 8.180 nan 0.000 0.421 44 N N 2.233 121.005 118.700 0.121 0.000 2.813 44 N HA 0.217 4.954 4.740 -0.006 0.000 0.282 44 N C -1.503 173.999 175.510 -0.013 0.000 1.748 44 N CA -0.074 52.997 53.050 0.035 0.000 0.860 44 N CB 0.538 39.033 38.487 0.013 0.000 1.204 44 N HN 0.025 nan 8.380 nan 0.000 0.490 45 V N 3.457 123.334 119.914 -0.062 0.000 2.370 45 V HA 0.196 4.312 4.120 -0.006 0.000 0.257 45 V C -1.243 174.765 176.094 -0.143 0.000 1.064 45 V CA -1.296 60.890 62.300 -0.189 0.000 0.975 45 V CB 1.104 32.678 31.823 -0.415 0.000 1.067 45 V HN 0.454 nan 8.190 nan 0.000 0.485 46 P HA -0.213 nan 4.420 nan 0.000 0.217 46 P C 1.451 178.752 177.300 0.001 0.000 1.162 46 P CA 1.313 64.398 63.100 -0.025 0.000 0.901 46 P CB 0.345 32.038 31.700 -0.012 0.000 0.793 47 E N -0.587 119.594 120.200 -0.031 0.000 2.086 47 E HA -0.256 4.090 4.350 -0.006 0.000 0.205 47 E C 1.845 178.569 176.600 0.207 0.000 1.027 47 E CA 1.965 58.416 56.400 0.085 0.000 0.830 47 E CB -1.259 28.496 29.700 0.091 0.000 0.751 47 E HN 0.383 nan 8.360 nan 0.000 0.456 48 D N -1.016 119.436 120.400 0.087 0.000 2.144 48 D HA -0.171 4.465 4.640 -0.006 0.000 0.199 48 D C 1.787 178.265 176.300 0.297 0.000 0.984 48 D CA 1.048 55.205 54.000 0.261 0.000 0.834 48 D CB -0.018 40.787 40.800 0.008 0.000 0.955 48 D HN 0.032 nan 8.370 nan 0.000 0.465 49 M N 0.428 120.116 119.600 0.147 0.000 2.086 49 M HA -0.092 4.384 4.480 -0.006 0.000 0.261 49 M C 1.970 178.380 176.300 0.184 0.000 1.067 49 M CA 1.479 56.854 55.300 0.125 0.000 1.116 49 M CB -0.311 32.322 32.600 0.055 0.000 1.348 49 M HN -0.093 nan 8.290 nan 0.000 0.407 50 K N -1.112 119.387 120.400 0.165 0.000 2.026 50 K HA -0.208 4.109 4.320 -0.006 0.000 0.208 50 K C 2.095 178.795 176.600 0.168 0.000 1.048 50 K CA 1.636 58.005 56.287 0.137 0.000 0.929 50 K CB -0.486 32.085 32.500 0.118 0.000 0.713 50 K HN 0.299 nan 8.250 nan 0.000 0.439 51 F N 1.327 121.340 119.950 0.105 0.000 2.065 51 F HA -0.272 4.252 4.527 -0.005 0.000 0.298 51 F C 2.047 177.864 175.800 0.029 0.000 1.112 51 F CA 1.799 59.832 58.000 0.054 0.000 1.212 51 F CB -0.895 38.212 39.000 0.178 0.000 0.975 51 F HN 0.102 nan 8.300 nan 0.000 0.476 52 F N 1.501 121.395 119.950 -0.093 0.000 2.095 52 F HA -0.226 4.297 4.527 -0.007 0.000 0.298 52 F C 2.745 178.365 175.800 -0.299 0.000 1.104 52 F CA 2.389 60.233 58.000 -0.260 0.000 1.232 52 F CB -0.803 38.172 39.000 -0.042 0.000 0.987 52 F HN 0.044 nan 8.300 nan 0.000 0.475 53 R N 0.469 121.037 120.500 0.113 0.000 2.094 53 R HA -0.199 4.137 4.340 -0.006 0.000 0.239 53 R C 1.951 178.109 176.300 -0.237 0.000 1.137 53 R CA 2.390 58.483 56.100 -0.013 0.000 0.943 53 R CB -0.750 29.581 30.300 0.052 0.000 0.850 53 R HN 0.318 nan 8.270 nan 0.000 0.433 54 D N 0.815 121.073 120.400 -0.236 0.000 2.077 54 D HA -0.178 4.459 4.640 -0.006 0.000 0.196 54 D C 2.013 178.060 176.300 -0.420 0.000 0.986 54 D CA 1.215 55.058 54.000 -0.262 0.000 0.829 54 D CB -0.571 40.122 40.800 -0.179 0.000 0.983 54 D HN 0.243 nan 8.370 nan 0.000 0.453 55 L N 1.157 121.982 121.223 -0.663 0.000 2.089 55 L HA -0.189 4.147 4.340 -0.006 0.000 0.213 55 L C 2.147 178.470 176.870 -0.912 0.000 1.079 55 L CA 2.522 56.852 54.840 -0.851 0.000 0.758 55 L CB -1.026 40.211 42.059 -1.369 0.000 0.891 55 L HN 0.164 nan 8.230 nan 0.000 0.433 56 T N -6.617 107.309 114.554 -1.047 0.000 3.065 56 T HA 0.075 4.422 4.350 -0.006 0.000 0.252 56 T C 1.426 175.844 174.700 -0.470 0.000 1.099 56 T CA 0.795 62.228 62.100 -1.112 0.000 1.063 56 T CB -0.280 67.812 68.868 -1.293 0.000 0.948 56 T HN 0.358 nan 8.240 nan 0.000 0.506 57 T N 1.168 115.513 114.554 -0.348 0.000 3.053 57 T HA 0.219 4.566 4.350 -0.006 0.000 0.236 57 T C 0.585 175.222 174.700 -0.105 0.000 0.996 57 T CA 0.006 62.003 62.100 -0.172 0.000 1.185 57 T CB -0.004 68.779 68.868 -0.141 0.000 0.892 57 T HN 0.318 nan 8.240 nan 0.000 0.432 58 K N 1.970 122.295 120.400 -0.125 0.000 2.511 58 K HA 0.168 4.484 4.320 -0.006 0.000 0.280 58 K C -0.401 176.174 176.600 -0.041 0.000 1.008 58 K CA 0.088 56.328 56.287 -0.078 0.000 1.050 58 K CB 0.230 32.674 32.500 -0.094 0.000 0.889 58 K HN 0.237 nan 8.250 nan 0.000 0.484 59 L N 2.908 124.121 121.223 -0.016 0.000 2.431 59 L HA 0.352 4.688 4.340 -0.006 0.000 0.260 59 L C 0.929 177.799 176.870 0.000 0.000 1.098 59 L CA -0.855 53.988 54.840 0.005 0.000 0.800 59 L CB 0.679 42.745 42.059 0.011 0.000 1.210 59 L HN 0.498 nan 8.230 nan 0.000 0.465 60 R N -0.037 120.468 120.500 0.008 0.000 2.615 60 R HA 0.471 4.808 4.340 -0.006 0.000 0.270 60 R C 0.336 176.640 176.300 0.007 0.000 1.081 60 R CA 0.567 56.669 56.100 0.003 0.000 1.154 60 R CB 0.611 30.913 30.300 0.003 0.000 1.063 60 R HN 0.883 nan 8.270 nan 0.000 0.519 61 G N 1.470 110.272 108.800 0.004 0.000 2.584 61 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.229 61 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.229 61 G C -0.566 174.337 174.900 0.006 0.000 1.320 61 G CA -0.119 44.986 45.100 0.009 0.000 0.891 61 G HN 0.677 nan 8.290 nan 0.000 0.573 62 K N 0.827 121.233 120.400 0.009 0.000 2.218 62 K HA -0.024 4.292 4.320 -0.006 0.000 0.250 62 K C 0.371 176.973 176.600 0.003 0.000 1.024 62 K CA 0.580 56.871 56.287 0.007 0.000 0.842 62 K CB -0.155 32.351 32.500 0.010 0.000 1.041 62 K HN 0.566 nan 8.250 nan 0.000 0.522 63 N N 1.063 119.764 118.700 0.002 0.000 2.892 63 N HA 0.000 4.736 4.740 -0.006 0.000 0.300 63 N C -0.498 175.013 175.510 0.001 0.000 1.211 63 N CA 0.003 53.052 53.050 -0.001 0.000 1.158 63 N CB -0.035 38.451 38.487 -0.002 0.000 1.455 63 N HN 0.372 nan 8.380 nan 0.000 0.524 64 V N 1.608 121.524 119.914 0.003 0.000 2.334 64 V HA 0.114 4.230 4.120 -0.006 0.000 0.267 64 V C 0.479 176.576 176.094 0.005 0.000 1.040 64 V CA -0.889 61.415 62.300 0.007 0.000 0.866 64 V CB 0.334 32.165 31.823 0.012 0.000 1.019 64 V HN 0.329 nan 8.190 nan 0.000 0.468 65 K N 7.736 128.139 120.400 0.005 0.000 2.489 65 K HA 0.245 4.561 4.320 -0.006 0.000 0.278 65 K C -2.256 174.349 176.600 0.009 0.000 1.000 65 K CA -0.628 55.661 56.287 0.004 0.000 1.012 65 K CB 0.524 33.027 32.500 0.006 0.000 0.903 65 K HN 0.552 nan 8.250 nan 0.000 0.485 66 P HA 0.133 nan 4.420 nan 0.000 0.275 66 P C -1.283 176.029 177.300 0.020 0.000 1.270 66 P CA -0.408 62.701 63.100 0.014 0.000 0.791 66 P CB 0.990 32.696 31.700 0.011 0.000 1.089 67 S N -3.003 112.713 115.700 0.027 0.000 2.645 67 S HA 0.286 4.752 4.470 -0.006 0.000 0.268 67 S C -2.692 171.929 174.600 0.037 0.000 1.110 67 S CA -0.954 57.264 58.200 0.030 0.000 0.823 67 S CB 0.642 63.858 63.200 0.026 0.000 1.091 67 S HN 0.058 nan 8.310 nan 0.000 0.466 68 P HA 0.057 nan 4.420 nan 0.000 0.221 68 P C 1.288 178.610 177.300 0.036 0.000 1.145 68 P CA 1.873 64.998 63.100 0.041 0.000 0.795 68 P CB -0.127 31.592 31.700 0.032 0.000 0.775 69 A N -2.118 120.720 122.820 0.030 0.000 2.081 69 A HA 0.084 4.401 4.320 -0.006 0.000 0.214 69 A C 1.068 178.673 177.584 0.035 0.000 1.158 69 A CA 0.927 52.980 52.037 0.027 0.000 0.724 69 A CB -0.277 18.736 19.000 0.022 0.000 0.826 69 A HN 0.017 nan 8.150 nan 0.000 0.463 70 K N -0.011 120.412 120.400 0.037 0.000 2.690 70 K HA 0.382 4.698 4.320 -0.006 0.000 0.264 70 K C -0.785 175.838 176.600 0.038 0.000 1.040 70 K CA -0.289 56.022 56.287 0.039 0.000 0.946 70 K CB 0.595 33.115 32.500 0.034 0.000 1.268 70 K HN 0.585 nan 8.250 nan 0.000 0.473 71 R N 1.318 121.845 120.500 0.045 0.000 2.747 71 R HA 0.552 4.888 4.340 -0.006 0.000 0.272 71 R C -1.030 175.301 176.300 0.051 0.000 1.032 71 R CA -1.099 55.027 56.100 0.042 0.000 0.896 71 R CB 0.683 31.010 30.300 0.044 0.000 1.253 71 R HN 0.302 nan 8.270 nan 0.000 0.461 72 N N -0.660 118.072 118.700 0.054 0.000 2.482 72 N HA 0.633 5.369 4.740 -0.006 0.000 0.279 72 N C -1.202 174.355 175.510 0.078 0.000 1.182 72 N CA -0.272 52.829 53.050 0.085 0.000 0.969 72 N CB 1.976 40.553 38.487 0.149 0.000 1.201 72 N HN 0.670 nan 8.380 nan 0.000 0.523 73 A N 0.293 123.167 122.820 0.090 0.000 2.371 73 A HA 0.606 4.922 4.320 -0.006 0.000 0.311 73 A C -0.492 177.158 177.584 0.109 0.000 1.068 73 A CA -0.682 51.390 52.037 0.058 0.000 0.744 73 A CB 0.816 19.808 19.000 -0.014 0.000 1.239 73 A HN 0.370 nan 8.150 nan 0.000 0.435 74 V N 0.144 120.113 119.914 0.091 0.000 2.581 74 V HA 0.853 4.969 4.120 -0.006 0.000 0.303 74 V C -0.424 175.712 176.094 0.070 0.000 1.041 74 V CA -0.775 61.602 62.300 0.129 0.000 0.907 74 V CB 1.291 33.203 31.823 0.148 0.000 0.994 74 V HN 0.615 nan 8.190 nan 0.000 0.442 75 V N 6.392 126.347 119.914 0.068 0.000 2.409 75 V HA 0.671 4.788 4.120 -0.006 0.000 0.291 75 V C 0.045 176.146 176.094 0.011 0.000 1.020 75 V CA -0.284 62.011 62.300 -0.008 0.000 0.848 75 V CB 1.464 33.236 31.823 -0.085 0.000 0.990 75 V HN 1.104 nan 8.190 nan 0.000 0.430 76 M N 3.574 123.174 119.600 -0.001 0.000 2.631 76 M HA 0.892 5.368 4.480 -0.006 0.000 0.288 76 M C 0.147 176.430 176.300 -0.029 0.000 1.260 76 M CA -0.594 54.705 55.300 -0.001 0.000 0.842 76 M CB 2.130 34.781 32.600 0.084 0.000 1.743 76 M HN 0.564 nan 8.290 nan 0.000 0.461 77 G N 0.469 109.243 108.800 -0.044 0.000 2.599 77 G HA2 0.255 4.212 3.960 -0.006 0.000 0.264 77 G HA3 0.255 4.212 3.960 -0.006 0.000 0.264 77 G C 0.354 175.267 174.900 0.022 0.000 1.200 77 G CA -0.554 44.525 45.100 -0.036 0.000 0.896 77 G HN 0.883 nan 8.290 nan 0.000 0.536 78 R N 0.090 120.603 120.500 0.020 0.000 2.092 78 R HA -0.034 4.302 4.340 -0.006 0.000 0.231 78 R C 2.228 178.607 176.300 0.131 0.000 1.119 78 R CA 1.378 57.522 56.100 0.073 0.000 0.970 78 R CB -0.376 29.947 30.300 0.037 0.000 0.864 78 R HN 0.599 nan 8.270 nan 0.000 0.440 79 K N -0.685 119.752 120.400 0.062 0.000 2.148 79 K HA -0.051 4.265 4.320 -0.006 0.000 0.204 79 K C 1.824 178.444 176.600 0.033 0.000 1.050 79 K CA 1.728 58.038 56.287 0.039 0.000 0.942 79 K CB 0.001 32.501 32.500 0.001 0.000 0.724 79 K HN 0.159 nan 8.250 nan 0.000 0.446 80 T N 0.366 114.944 114.554 0.040 0.000 3.035 80 T HA -0.120 4.226 4.350 -0.006 0.000 0.268 80 T C 1.013 175.759 174.700 0.078 0.000 1.109 80 T CA 0.497 62.610 62.100 0.022 0.000 1.119 80 T CB -0.051 68.818 68.868 0.002 0.000 0.900 80 T HN 0.475 nan 8.240 nan 0.000 0.503 81 W N 1.818 123.091 121.300 -0.046 0.000 2.494 81 W HA -0.035 4.621 4.660 -0.007 0.000 0.286 81 W C 0.757 177.255 176.519 -0.036 0.000 1.218 81 W CA 0.397 57.723 57.345 -0.031 0.000 1.313 81 W CB -0.044 29.404 29.460 -0.020 0.000 1.105 81 W HN 0.136 nan 8.180 nan 0.000 0.561 82 D N 0.646 121.047 120.400 0.003 0.000 2.310 82 D HA -0.124 4.513 4.640 -0.006 0.000 0.212 82 D C 1.902 178.092 176.300 -0.183 0.000 0.965 82 D CA 1.585 55.519 54.000 -0.110 0.000 0.879 82 D CB -0.208 40.594 40.800 0.004 0.000 0.921 82 D HN 0.130 nan 8.370 nan 0.000 0.510 83 S N -0.213 115.391 115.700 -0.160 0.000 2.618 83 S HA 0.239 4.706 4.470 -0.006 0.000 0.242 83 S C 0.509 174.982 174.600 -0.213 0.000 0.972 83 S CA -0.480 57.619 58.200 -0.169 0.000 1.004 83 S CB -0.364 62.759 63.200 -0.129 0.000 0.778 83 S HN 0.054 nan 8.310 nan 0.000 0.459 84 I N 3.258 123.649 120.570 -0.297 0.000 2.382 84 I HA 0.340 4.507 4.170 -0.006 0.000 0.285 84 I C -2.434 173.471 176.117 -0.354 0.000 1.007 84 I CA -2.821 58.293 61.300 -0.310 0.000 1.142 84 I CB 1.873 39.656 38.000 -0.362 0.000 1.289 84 I HN -0.024 nan 8.210 nan 0.000 0.453 85 P HA -0.043 nan 4.420 nan 0.000 0.251 85 P C -2.187 174.864 177.300 -0.415 0.000 1.154 85 P CA -0.648 62.186 63.100 -0.443 0.000 0.805 85 P CB -0.025 31.262 31.700 -0.689 0.000 0.759 86 P HA -0.246 nan 4.420 nan 0.000 0.221 86 P C 1.375 178.595 177.300 -0.134 0.000 1.151 86 P CA 2.191 65.154 63.100 -0.229 0.000 0.843 86 P CB -0.240 31.360 31.700 -0.166 0.000 0.778 87 K N -1.257 119.041 120.400 -0.171 0.000 2.148 87 K HA -0.061 4.256 4.320 -0.006 0.000 0.204 87 K C 1.202 178.007 176.600 0.341 0.000 1.050 87 K CA 1.157 57.462 56.287 0.030 0.000 0.942 87 K CB -0.675 31.820 32.500 -0.008 0.000 0.724 87 K HN 0.227 nan 8.250 nan 0.000 0.446 88 F N 1.529 121.433 119.950 -0.077 0.000 2.916 88 F HA 0.324 4.847 4.527 -0.007 0.000 0.294 88 F C 0.238 175.970 175.800 -0.112 0.000 1.189 88 F CA -1.114 56.841 58.000 -0.074 0.000 1.369 88 F CB 0.423 39.378 39.000 -0.075 0.000 0.961 88 F HN -0.115 nan 8.300 nan 0.000 0.508 89 R N 2.440 122.961 120.500 0.036 0.000 2.513 89 R HA 0.372 4.708 4.340 -0.006 0.000 0.301 89 R C -2.766 173.557 176.300 0.038 0.000 0.968 89 R CA -1.748 54.289 56.100 -0.104 0.000 0.872 89 R CB 2.312 32.367 30.300 -0.409 0.000 1.177 89 R HN -0.119 nan 8.270 nan 0.000 0.444 90 P HA 0.128 nan 4.420 nan 0.000 0.278 90 P C -0.445 176.882 177.300 0.045 0.000 1.258 90 P CA -0.436 62.777 63.100 0.188 0.000 0.811 90 P CB 0.919 32.793 31.700 0.290 0.000 1.063 91 L N 1.845 123.137 121.223 0.115 0.000 2.559 91 L HA 0.081 4.417 4.340 -0.006 0.000 0.282 91 L C -1.870 175.012 176.870 0.020 0.000 1.232 91 L CA -1.406 53.484 54.840 0.083 0.000 0.885 91 L CB -0.855 41.294 42.059 0.150 0.000 1.131 91 L HN 0.253 nan 8.230 nan 0.000 0.498 92 P HA 0.099 nan 4.420 nan 0.000 0.274 92 P C 0.733 178.022 177.300 -0.018 0.000 1.231 92 P CA 0.136 63.214 63.100 -0.036 0.000 0.790 92 P CB 0.881 32.556 31.700 -0.041 0.000 0.951 93 G N 1.082 109.874 108.800 -0.012 0.000 2.200 93 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.267 93 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.267 93 G C 0.017 174.920 174.900 0.004 0.000 0.993 93 G CA 0.186 45.284 45.100 -0.003 0.000 0.701 93 G HN 0.592 nan 8.290 nan 0.000 0.524 94 R N -0.805 119.702 120.500 0.013 0.000 2.574 94 R HA 0.499 4.836 4.340 -0.006 0.000 0.288 94 R C 0.110 176.434 176.300 0.040 0.000 1.004 94 R CA -1.011 55.105 56.100 0.027 0.000 0.895 94 R CB 1.660 31.973 30.300 0.022 0.000 1.191 94 R HN 0.160 nan 8.270 nan 0.000 0.444 95 L N 3.818 125.068 121.223 0.044 0.000 2.562 95 L HA 0.105 4.442 4.340 -0.006 0.000 0.271 95 L C -0.612 176.271 176.870 0.021 0.000 1.167 95 L CA 0.551 55.415 54.840 0.040 0.000 0.917 95 L CB 0.165 42.249 42.059 0.041 0.000 1.187 95 L HN 0.685 nan 8.230 nan 0.000 0.482 96 N N 4.933 123.646 118.700 0.022 0.000 2.406 96 N HA 0.187 4.924 4.740 -0.006 0.000 0.251 96 N C -0.821 174.639 175.510 -0.083 0.000 1.069 96 N CA -0.411 52.649 53.050 0.018 0.000 0.947 96 N CB 1.685 40.228 38.487 0.093 0.000 1.111 96 N HN 0.358 nan 8.380 nan 0.000 0.497 97 V N 3.188 123.049 119.914 -0.088 0.000 2.435 97 V HA 0.372 4.488 4.120 -0.006 0.000 0.290 97 V C 0.214 176.216 176.094 -0.152 0.000 1.030 97 V CA -0.624 61.588 62.300 -0.147 0.000 0.881 97 V CB 1.813 33.541 31.823 -0.159 0.000 0.983 97 V HN 0.251 nan 8.190 nan 0.000 0.445 98 V N 6.009 125.793 119.914 -0.216 0.000 2.531 98 V HA 0.460 4.576 4.120 -0.006 0.000 0.301 98 V C -0.177 175.817 176.094 -0.167 0.000 1.034 98 V CA -0.608 61.564 62.300 -0.214 0.000 0.865 98 V CB 1.933 33.505 31.823 -0.418 0.000 0.995 98 V HN 0.652 nan 8.190 nan 0.000 0.424 99 L N 3.376 124.529 121.223 -0.116 0.000 2.371 99 L HA 0.756 5.092 4.340 -0.006 0.000 0.272 99 L C 0.292 177.115 176.870 -0.079 0.000 1.124 99 L CA 0.242 55.026 54.840 -0.094 0.000 0.816 99 L CB 1.360 43.372 42.059 -0.078 0.000 1.129 99 L HN 0.740 nan 8.230 nan 0.000 0.448 100 S N -0.053 115.607 115.700 -0.066 0.000 2.604 100 S HA 0.199 4.665 4.470 -0.006 0.000 0.296 100 S C 0.024 174.607 174.600 -0.029 0.000 1.097 100 S CA -0.151 58.024 58.200 -0.042 0.000 0.883 100 S CB 1.457 64.627 63.200 -0.051 0.000 1.081 100 S HN 0.723 nan 8.310 nan 0.000 0.448 101 S N 1.733 117.427 115.700 -0.011 0.000 2.539 101 S HA 0.185 4.651 4.470 -0.006 0.000 0.221 101 S C 1.125 175.733 174.600 0.013 0.000 0.987 101 S CA 0.798 58.995 58.200 -0.004 0.000 0.929 101 S CB -0.023 63.175 63.200 -0.004 0.000 0.832 101 S HN 1.016 nan 8.310 nan 0.000 0.492 102 T N -0.760 113.811 114.554 0.029 0.000 3.057 102 T HA 0.422 4.768 4.350 -0.006 0.000 0.254 102 T C 0.319 175.108 174.700 0.147 0.000 0.965 102 T CA -0.339 61.798 62.100 0.062 0.000 0.978 102 T CB -0.426 68.465 68.868 0.039 0.000 1.169 102 T HN 0.272 nan 8.240 nan 0.000 0.489 103 L N 4.163 125.467 121.223 0.136 0.000 2.265 103 L HA 0.502 4.838 4.340 -0.006 0.000 0.288 103 L C 0.624 177.529 176.870 0.060 0.000 1.058 103 L CA -0.809 54.190 54.840 0.265 0.000 0.809 103 L CB 1.130 43.273 42.059 0.139 0.000 1.179 103 L HN 0.386 nan 8.230 nan 0.000 0.429 104 T N -1.750 112.712 114.554 -0.154 0.000 2.874 104 T HA 0.127 4.474 4.350 -0.006 0.000 0.281 104 T C 1.257 175.804 174.700 -0.255 0.000 0.994 104 T CA -0.607 61.297 62.100 -0.327 0.000 1.015 104 T CB 1.404 69.930 68.868 -0.570 0.000 1.028 104 T HN 0.577 nan 8.240 nan 0.000 0.523 105 T N 0.962 115.404 114.554 -0.186 0.000 2.760 105 T HA -0.170 4.177 4.350 -0.006 0.000 0.269 105 T C 2.012 176.651 174.700 -0.102 0.000 1.047 105 T CA 1.387 63.405 62.100 -0.137 0.000 1.139 105 T CB -0.290 68.519 68.868 -0.097 0.000 0.855 105 T HN 0.539 nan 8.240 nan 0.000 0.471 106 Q N 0.335 120.050 119.800 -0.141 0.000 2.046 106 Q HA -0.081 4.255 4.340 -0.006 0.000 0.200 106 Q C 2.081 178.107 176.000 0.043 0.000 0.975 106 Q CA 1.562 57.329 55.803 -0.060 0.000 0.836 106 Q CB -0.435 28.257 28.738 -0.078 0.000 0.896 106 Q HN 0.769 nan 8.270 nan 0.000 0.428 107 H N -0.173 118.898 119.070 0.002 0.000 2.257 107 H HA -0.218 4.334 4.556 -0.006 0.000 0.292 107 H C 2.170 177.525 175.328 0.044 0.000 1.075 107 H CA 1.215 57.274 56.048 0.019 0.000 1.212 107 H CB -0.056 29.710 29.762 0.007 0.000 1.354 107 H HN 0.082 nan 8.280 nan 0.000 0.497 108 L N 0.252 121.563 121.223 0.146 0.000 2.010 108 L HA -0.253 4.083 4.340 -0.006 0.000 0.219 108 L C 2.446 179.429 176.870 0.187 0.000 1.077 108 L CA 1.224 56.128 54.840 0.106 0.000 0.773 108 L CB -0.868 41.066 42.059 -0.207 0.000 0.892 108 L HN 0.297 nan 8.230 nan 0.000 0.436 109 L N -0.442 120.845 121.223 0.108 0.000 2.013 109 L HA -0.273 4.063 4.340 -0.006 0.000 0.212 109 L C 2.295 179.250 176.870 0.141 0.000 1.073 109 L CA 1.920 56.835 54.840 0.125 0.000 0.753 109 L CB -1.372 40.729 42.059 0.070 0.000 0.890 109 L HN 0.398 nan 8.230 nan 0.000 0.432 110 D N -0.777 119.700 120.400 0.127 0.000 2.178 110 D HA -0.120 4.516 4.640 -0.006 0.000 0.201 110 D C 1.991 178.360 176.300 0.115 0.000 0.980 110 D CA 1.224 55.288 54.000 0.108 0.000 0.842 110 D CB -0.283 40.579 40.800 0.102 0.000 0.948 110 D HN 0.456 nan 8.370 nan 0.000 0.472 111 G N 0.371 109.266 108.800 0.159 0.000 2.564 111 G HA2 -0.129 3.827 3.960 -0.006 0.000 0.216 111 G HA3 -0.129 3.827 3.960 -0.006 0.000 0.216 111 G C 0.525 175.498 174.900 0.121 0.000 1.124 111 G CA 0.118 45.309 45.100 0.152 0.000 0.764 111 G HN 0.129 nan 8.290 nan 0.000 0.550 112 L N 0.663 121.967 121.223 0.134 0.000 2.319 112 L HA 0.318 4.655 4.340 -0.006 0.000 0.280 112 L C -0.844 176.063 176.870 0.061 0.000 1.099 112 L CA -1.814 53.092 54.840 0.110 0.000 0.828 112 L CB 1.268 43.416 42.059 0.147 0.000 1.150 112 L HN -0.117 nan 8.230 nan 0.000 0.442 113 P HA -0.184 nan 4.420 nan 0.000 0.210 113 P C -0.377 176.933 177.300 0.017 0.000 1.151 113 P CA 1.504 64.615 63.100 0.019 0.000 0.949 113 P CB 0.009 31.716 31.700 0.011 0.000 0.786 114 D N -1.414 118.996 120.400 0.016 0.000 2.277 114 D HA 0.073 4.710 4.640 -0.006 0.000 0.250 114 D C 0.802 177.102 176.300 0.000 0.000 1.032 114 D CA -0.530 53.474 54.000 0.007 0.000 0.947 114 D CB 1.234 42.037 40.800 0.004 0.000 1.159 114 D HN 0.185 nan 8.370 nan 0.000 0.460 115 E N 0.439 120.638 120.200 -0.003 0.000 2.012 115 E HA -0.282 4.064 4.350 -0.006 0.000 0.197 115 E C 1.502 178.086 176.600 -0.027 0.000 1.007 115 E CA 1.896 58.292 56.400 -0.008 0.000 0.816 115 E CB -0.153 29.544 29.700 -0.005 0.000 0.762 115 E HN 0.714 nan 8.360 nan 0.000 0.451 116 E N 1.444 121.625 120.200 -0.031 0.000 2.444 116 E HA -0.228 4.119 4.350 -0.006 0.000 0.204 116 E C 1.602 178.141 176.600 -0.103 0.000 1.049 116 E CA 1.369 57.740 56.400 -0.049 0.000 0.872 116 E CB -0.125 29.555 29.700 -0.033 0.000 0.791 116 E HN 0.115 nan 8.360 nan 0.000 0.548 117 K N 0.451 120.780 120.400 -0.117 0.000 2.128 117 K HA 0.123 4.440 4.320 -0.006 0.000 0.202 117 K C 1.849 178.254 176.600 -0.326 0.000 1.050 117 K CA 0.434 56.569 56.287 -0.254 0.000 0.966 117 K CB 0.135 32.578 32.500 -0.096 0.000 0.759 117 K HN 0.028 nan 8.250 nan 0.000 0.454 118 R N 0.936 121.370 120.500 -0.111 0.000 2.357 118 R HA -0.017 4.319 4.340 -0.006 0.000 0.202 118 R C 1.283 177.554 176.300 -0.048 0.000 1.047 118 R CA 0.260 56.340 56.100 -0.034 0.000 1.034 118 R CB -0.132 30.178 30.300 0.018 0.000 0.875 118 R HN 0.232 nan 8.270 nan 0.000 0.473 119 N N 0.998 119.637 118.700 -0.102 0.000 2.158 119 N HA -0.116 4.620 4.740 -0.006 0.000 0.190 119 N C 1.686 177.165 175.510 -0.051 0.000 1.060 119 N CA 0.668 53.680 53.050 -0.063 0.000 0.872 119 N CB -0.562 37.887 38.487 -0.062 0.000 1.055 119 N HN 0.043 nan 8.380 nan 0.000 0.452 120 L N 2.018 123.185 121.223 -0.093 0.000 2.051 120 L HA -0.191 4.145 4.340 -0.006 0.000 0.214 120 L C 1.204 178.156 176.870 0.136 0.000 1.076 120 L CA 1.852 56.694 54.840 0.003 0.000 0.758 120 L CB -1.086 40.980 42.059 0.011 0.000 0.890 120 L HN 0.395 nan 8.230 nan 0.000 0.433 121 H N -1.031 118.071 119.070 0.053 0.000 2.689 121 H HA 0.186 4.739 4.556 -0.006 0.000 0.290 121 H C 1.866 177.227 175.328 0.056 0.000 1.089 121 H CA -0.022 56.066 56.048 0.065 0.000 1.194 121 H CB -0.093 29.724 29.762 0.092 0.000 1.289 121 H HN 0.535 nan 8.280 nan 0.000 0.616 122 A N 0.867 123.769 122.820 0.135 0.000 1.873 122 A HA -0.144 4.172 4.320 -0.006 0.000 0.215 122 A C 1.778 179.408 177.584 0.078 0.000 1.186 122 A CA 1.248 53.335 52.037 0.083 0.000 0.616 122 A CB 0.030 19.059 19.000 0.049 0.000 0.823 122 A HN 0.356 nan 8.150 nan 0.000 0.442 123 D N -0.212 120.236 120.400 0.080 0.000 2.324 123 D HA 0.103 4.739 4.640 -0.006 0.000 0.235 123 D C 1.011 177.362 176.300 0.085 0.000 1.095 123 D CA 0.498 54.541 54.000 0.072 0.000 0.871 123 D CB 0.332 41.167 40.800 0.058 0.000 0.906 123 D HN 0.348 nan 8.370 nan 0.000 0.522 124 S N -0.233 115.523 115.700 0.094 0.000 2.505 124 S HA 0.211 4.677 4.470 -0.006 0.000 0.216 124 S C 0.904 175.535 174.600 0.051 0.000 1.018 124 S CA -0.123 58.123 58.200 0.076 0.000 0.911 124 S CB 1.355 64.594 63.200 0.066 0.000 0.818 124 S HN 0.154 nan 8.310 nan 0.000 0.497 125 I N 1.292 121.886 120.570 0.040 0.000 2.465 125 I HA 0.553 4.719 4.170 -0.006 0.000 0.291 125 I C -1.145 174.936 176.117 -0.060 0.000 1.014 125 I CA -0.658 60.617 61.300 -0.042 0.000 1.093 125 I CB 2.190 40.154 38.000 -0.059 0.000 1.267 125 I HN -0.138 nan 8.210 nan 0.000 0.431 126 V N 5.444 125.290 119.914 -0.114 0.000 2.733 126 V HA 0.814 4.930 4.120 -0.006 0.000 0.306 126 V C -0.738 175.258 176.094 -0.164 0.000 1.084 126 V CA -0.225 62.019 62.300 -0.093 0.000 0.905 126 V CB 1.979 33.785 31.823 -0.029 0.000 1.010 126 V HN 0.833 nan 8.190 nan 0.000 0.424 127 A N 5.391 128.120 122.820 -0.151 0.000 2.325 127 A HA 0.904 5.220 4.320 -0.006 0.000 0.333 127 A C -1.042 176.468 177.584 -0.123 0.000 1.155 127 A CA -0.550 51.384 52.037 -0.171 0.000 0.814 127 A CB 1.794 20.689 19.000 -0.174 0.000 1.206 127 A HN 1.030 nan 8.150 nan 0.000 0.482 128 V N 2.269 122.111 119.914 -0.120 0.000 2.487 128 V HA 0.248 4.364 4.120 -0.006 0.000 0.298 128 V C -0.105 175.945 176.094 -0.074 0.000 1.028 128 V CA -0.726 61.519 62.300 -0.092 0.000 0.860 128 V CB 1.672 33.434 31.823 -0.101 0.000 0.991 128 V HN 0.911 nan 8.190 nan 0.000 0.427 129 N N 3.879 122.546 118.700 -0.056 0.000 3.124 129 N HA 0.536 5.272 4.740 -0.006 0.000 0.284 129 N C 0.035 175.523 175.510 -0.036 0.000 1.209 129 N CA 0.796 53.822 53.050 -0.042 0.000 1.149 129 N CB 0.202 38.669 38.487 -0.033 0.000 1.434 129 N HN 1.011 nan 8.380 nan 0.000 0.529 130 G N -1.209 107.566 108.800 -0.043 0.000 2.321 130 G HA2 0.428 4.384 3.960 -0.006 0.000 0.296 130 G HA3 0.428 4.384 3.960 -0.006 0.000 0.296 130 G C -0.393 174.478 174.900 -0.048 0.000 1.287 130 G CA -0.365 44.712 45.100 -0.038 0.000 0.846 130 G HN 0.446 nan 8.290 nan 0.000 0.508 131 G N -1.344 107.429 108.800 -0.045 0.000 2.531 131 G HA2 0.565 4.522 3.960 -0.006 0.000 0.281 131 G HA3 0.565 4.522 3.960 -0.006 0.000 0.281 131 G C 1.209 176.060 174.900 -0.083 0.000 1.382 131 G CA 0.259 45.327 45.100 -0.054 0.000 1.045 131 G HN 1.246 nan 8.290 nan 0.000 0.533 132 L N -0.250 120.916 121.223 -0.096 0.000 2.043 132 L HA -0.121 4.215 4.340 -0.006 0.000 0.212 132 L C 2.478 179.247 176.870 -0.167 0.000 1.075 132 L CA 2.806 57.548 54.840 -0.163 0.000 0.752 132 L CB -0.740 41.214 42.059 -0.174 0.000 0.891 132 L HN 0.850 nan 8.230 nan 0.000 0.432 133 E N -1.057 119.084 120.200 -0.099 0.000 2.012 133 E HA -0.313 4.033 4.350 -0.006 0.000 0.197 133 E C 2.108 178.665 176.600 -0.072 0.000 1.007 133 E CA 1.511 57.869 56.400 -0.070 0.000 0.816 133 E CB -0.140 29.547 29.700 -0.023 0.000 0.762 133 E HN 0.544 nan 8.360 nan 0.000 0.451 134 Q N 0.267 120.032 119.800 -0.059 0.000 2.173 134 Q HA -0.208 4.128 4.340 -0.006 0.000 0.208 134 Q C 1.882 177.835 176.000 -0.079 0.000 0.989 134 Q CA 2.011 57.781 55.803 -0.055 0.000 0.872 134 Q CB -0.562 28.147 28.738 -0.049 0.000 0.909 134 Q HN 0.442 nan 8.270 nan 0.000 0.420 135 A N -0.164 122.589 122.820 -0.112 0.000 1.897 135 A HA -0.088 4.229 4.320 -0.006 0.000 0.215 135 A C 2.041 179.530 177.584 -0.160 0.000 1.181 135 A CA 1.052 53.001 52.037 -0.147 0.000 0.620 135 A CB -0.604 18.294 19.000 -0.170 0.000 0.821 135 A HN 0.354 nan 8.150 nan 0.000 0.443 136 L N -0.949 120.175 121.223 -0.164 0.000 2.131 136 L HA -0.154 4.182 4.340 -0.006 0.000 0.210 136 L C 2.748 179.565 176.870 -0.088 0.000 1.092 136 L CA 1.620 56.373 54.840 -0.145 0.000 0.759 136 L CB -0.412 41.559 42.059 -0.147 0.000 0.903 136 L HN 0.445 nan 8.230 nan 0.000 0.435 137 R N 0.313 120.773 120.500 -0.066 0.000 2.090 137 R HA -0.117 4.220 4.340 -0.006 0.000 0.228 137 R C 2.365 178.654 176.300 -0.018 0.000 1.110 137 R CA 0.944 57.025 56.100 -0.032 0.000 0.973 137 R CB -0.083 30.205 30.300 -0.019 0.000 0.869 137 R HN 0.324 nan 8.270 nan 0.000 0.440 138 L N 0.757 121.957 121.223 -0.038 0.000 1.976 138 L HA -0.193 4.143 4.340 -0.006 0.000 0.209 138 L C 1.952 178.826 176.870 0.007 0.000 1.071 138 L CA 1.373 56.211 54.840 -0.004 0.000 0.746 138 L CB -0.467 41.557 42.059 -0.057 0.000 0.890 138 L HN 0.276 nan 8.230 nan 0.000 0.432 139 L N 0.544 121.683 121.223 -0.140 0.000 2.283 139 L HA -0.222 4.114 4.340 -0.006 0.000 0.217 139 L C 2.432 179.301 176.870 -0.001 0.000 1.104 139 L CA 1.917 56.648 54.840 -0.181 0.000 0.772 139 L CB -1.325 40.612 42.059 -0.203 0.000 0.899 139 L HN 0.376 nan 8.230 nan 0.000 0.439 140 A N -2.612 120.219 122.820 0.018 0.000 2.308 140 A HA 0.171 4.488 4.320 -0.006 0.000 0.217 140 A C 1.348 178.977 177.584 0.074 0.000 1.216 140 A CA -0.038 52.017 52.037 0.031 0.000 0.864 140 A CB -0.218 18.780 19.000 -0.003 0.000 0.902 140 A HN 0.301 nan 8.150 nan 0.000 0.499 141 S N 1.365 117.141 115.700 0.126 0.000 2.573 141 S HA 0.179 4.645 4.470 -0.006 0.000 0.277 141 S C -1.504 173.152 174.600 0.093 0.000 1.346 141 S CA -0.556 57.714 58.200 0.117 0.000 1.034 141 S CB 0.603 63.899 63.200 0.161 0.000 0.879 141 S HN 0.187 nan 8.310 nan 0.000 0.528 142 P HA -0.150 nan 4.420 nan 0.000 0.218 142 P C 0.815 178.106 177.300 -0.015 0.000 1.146 142 P CA 1.018 64.132 63.100 0.023 0.000 0.820 142 P CB -0.073 31.635 31.700 0.013 0.000 0.778 143 N N -2.592 116.055 118.700 -0.087 0.000 2.295 143 N HA -0.022 4.714 4.740 -0.006 0.000 0.221 143 N C 0.016 175.308 175.510 -0.362 0.000 1.129 143 N CA 0.261 53.171 53.050 -0.233 0.000 0.836 143 N CB -0.127 38.153 38.487 -0.344 0.000 1.040 143 N HN 0.210 nan 8.380 nan 0.000 0.494 144 Y N -0.535 119.766 120.300 0.000 0.000 2.563 144 Y HA 0.264 4.811 4.550 -0.006 0.000 0.273 144 Y C 0.014 175.912 175.900 -0.003 0.000 1.034 144 Y CA -0.142 57.956 58.100 -0.003 0.000 1.217 144 Y CB 0.919 39.372 38.460 -0.010 0.000 1.380 144 Y HN -0.058 nan 8.280 nan 0.000 0.568 145 T N 3.590 118.227 114.554 0.140 0.000 2.879 145 T HA 0.297 4.643 4.350 -0.006 0.000 0.290 145 T C -2.423 172.309 174.700 0.053 0.000 0.993 145 T CA -1.150 60.998 62.100 0.080 0.000 0.975 145 T CB 2.355 71.259 68.868 0.059 0.000 0.981 145 T HN -0.127 nan 8.240 nan 0.000 0.439 146 P HA 0.128 nan 4.420 nan 0.000 0.254 146 P C 1.286 178.617 177.300 0.052 0.000 1.494 146 P CA -0.130 62.996 63.100 0.044 0.000 0.961 146 P CB 0.114 31.834 31.700 0.033 0.000 1.493 147 S N 0.132 115.868 115.700 0.060 0.000 2.370 147 S HA -0.080 4.386 4.470 -0.006 0.000 0.226 147 S C 1.188 175.832 174.600 0.074 0.000 1.033 147 S CA 0.562 58.799 58.200 0.062 0.000 1.011 147 S CB -0.877 62.357 63.200 0.057 0.000 0.852 147 S HN 0.031 nan 8.310 nan 0.000 0.457 148 I N 3.055 123.682 120.570 0.095 0.000 2.389 148 I HA 0.205 4.371 4.170 -0.006 0.000 0.295 148 I C 1.533 177.676 176.117 0.043 0.000 1.117 148 I CA 0.082 61.427 61.300 0.075 0.000 1.317 148 I CB 0.303 38.345 38.000 0.070 0.000 1.431 148 I HN 0.532 nan 8.210 nan 0.000 0.521 149 E N 4.685 124.908 120.200 0.037 0.000 2.017 149 E HA -0.114 4.232 4.350 -0.006 0.000 0.193 149 E C -0.108 176.491 176.600 -0.001 0.000 0.997 149 E CA 1.193 57.609 56.400 0.027 0.000 0.804 149 E CB 0.416 30.135 29.700 0.032 0.000 0.757 149 E HN 0.592 nan 8.360 nan 0.000 0.448 150 T N 0.493 115.031 114.554 -0.027 0.000 2.886 150 T HA 0.454 4.800 4.350 -0.006 0.000 0.292 150 T C -1.047 173.535 174.700 -0.197 0.000 1.012 150 T CA -0.760 61.253 62.100 -0.145 0.000 0.982 150 T CB 2.201 70.937 68.868 -0.220 0.000 1.018 150 T HN -0.086 nan 8.240 nan 0.000 0.451 151 V N 2.878 122.649 119.914 -0.239 0.000 2.630 151 V HA 0.590 4.706 4.120 -0.006 0.000 0.305 151 V C -1.341 174.611 176.094 -0.236 0.000 1.046 151 V CA -0.724 61.504 62.300 -0.120 0.000 0.934 151 V CB 1.274 33.095 31.823 -0.002 0.000 1.003 151 V HN 0.842 nan 8.190 nan 0.000 0.451 152 Y N 1.589 121.964 120.300 0.124 0.000 2.354 152 Y HA 0.385 4.931 4.550 -0.007 0.000 0.330 152 Y C 0.021 176.038 175.900 0.196 0.000 1.011 152 Y CA -0.528 57.673 58.100 0.168 0.000 1.099 152 Y CB 1.712 40.184 38.460 0.019 0.000 1.179 152 Y HN 0.694 nan 8.280 nan 0.000 0.442 153 C N 6.900 126.498 119.300 0.498 0.000 2.442 153 C HA 0.408 4.864 4.460 -0.006 0.000 0.362 153 C C 1.535 176.768 174.990 0.405 0.000 1.242 153 C CA -0.452 58.777 59.018 0.352 0.000 1.741 153 C CB -1.948 26.058 27.740 0.444 0.000 2.378 153 C HN 0.919 nan 8.230 nan 0.000 0.549 154 I N 4.177 124.922 120.570 0.291 0.000 3.956 154 I HA 0.531 4.697 4.170 -0.006 0.000 0.333 154 I C 0.772 177.022 176.117 0.222 0.000 1.302 154 I CA 0.386 61.906 61.300 0.367 0.000 1.122 154 I CB -0.252 38.018 38.000 0.449 0.000 1.013 154 I HN 0.741 nan 8.210 nan 0.000 0.405 155 G N -0.081 108.638 108.800 -0.135 0.000 2.325 155 G HA2 0.452 4.408 3.960 -0.006 0.000 0.297 155 G HA3 0.452 4.408 3.960 -0.006 0.000 0.297 155 G C -0.527 174.035 174.900 -0.563 0.000 1.448 155 G CA -0.138 44.680 45.100 -0.471 0.000 0.838 155 G HN 0.799 nan 8.290 nan 0.000 0.579 156 G N -1.392 107.108 108.800 -0.501 0.000 3.380 156 G HA2 0.416 4.372 3.960 -0.006 0.000 0.685 156 G HA3 0.416 4.372 3.960 -0.006 0.000 0.685 156 G C 1.179 175.928 174.900 -0.251 0.000 1.136 156 G CA 0.758 45.701 45.100 -0.262 0.000 1.011 156 G HN 2.157 nan 8.290 nan 0.000 0.471 157 G N 1.437 110.245 108.800 0.014 0.000 2.507 157 G HA2 -0.051 3.905 3.960 -0.006 0.000 0.221 157 G HA3 -0.051 3.905 3.960 -0.006 0.000 0.221 157 G C 2.263 177.244 174.900 0.134 0.000 1.119 157 G CA 2.168 47.388 45.100 0.200 0.000 0.751 157 G HN 2.128 nan 8.290 nan 0.000 0.574 158 S N -0.172 115.552 115.700 0.040 0.000 2.428 158 S HA -0.011 4.455 4.470 -0.006 0.000 0.230 158 S C 2.172 176.787 174.600 0.025 0.000 1.014 158 S CA 1.305 59.526 58.200 0.035 0.000 0.957 158 S CB -0.097 63.108 63.200 0.008 0.000 0.784 158 S HN 0.146 nan 8.310 nan 0.000 0.499 159 V N 0.033 119.923 119.914 -0.039 0.000 2.599 159 V HA 0.026 4.142 4.120 -0.006 0.000 0.245 159 V C 2.190 178.330 176.094 0.076 0.000 1.046 159 V CA 0.991 63.258 62.300 -0.054 0.000 1.065 159 V CB -1.076 30.644 31.823 -0.172 0.000 0.703 159 V HN 0.386 nan 8.190 nan 0.000 0.464 160 Y N 1.277 121.671 120.300 0.158 0.000 2.224 160 Y HA -0.078 4.470 4.550 -0.004 0.000 0.289 160 Y C 2.603 178.619 175.900 0.194 0.000 1.146 160 Y CA 0.810 59.058 58.100 0.246 0.000 1.182 160 Y CB -1.220 37.449 38.460 0.348 0.000 0.983 160 Y HN 0.187 nan 8.280 nan 0.000 0.524 161 A N 0.151 123.149 122.820 0.297 0.000 1.877 161 A HA -0.261 4.055 4.320 -0.006 0.000 0.216 161 A C 2.215 179.881 177.584 0.135 0.000 1.186 161 A CA 1.886 54.026 52.037 0.172 0.000 0.620 161 A CB -0.821 18.257 19.000 0.130 0.000 0.822 161 A HN 0.526 nan 8.150 nan 0.000 0.443 162 E N -0.086 120.189 120.200 0.124 0.000 2.204 162 E HA -0.058 4.288 4.350 -0.006 0.000 0.195 162 E C 1.887 178.570 176.600 0.138 0.000 0.990 162 E CA 1.050 57.508 56.400 0.095 0.000 0.821 162 E CB -0.259 29.472 29.700 0.052 0.000 0.750 162 E HN 0.514 nan 8.360 nan 0.000 0.477 163 A N 0.780 123.730 122.820 0.217 0.000 1.968 163 A HA 0.010 4.327 4.320 -0.006 0.000 0.217 163 A C 1.890 179.656 177.584 0.303 0.000 1.169 163 A CA 0.604 52.864 52.037 0.372 0.000 0.638 163 A CB -0.200 19.131 19.000 0.553 0.000 0.812 163 A HN 0.327 nan 8.150 nan 0.000 0.446 164 L N 0.086 121.418 121.223 0.182 0.000 2.688 164 L HA 0.186 4.522 4.340 -0.006 0.000 0.234 164 L C 0.650 177.551 176.870 0.052 0.000 1.192 164 L CA -0.154 54.724 54.840 0.063 0.000 0.984 164 L CB -0.469 41.544 42.059 -0.076 0.000 1.232 164 L HN 0.525 nan 8.230 nan 0.000 0.465 165 R N -1.579 118.966 120.500 0.074 0.000 2.740 165 R HA 0.596 4.933 4.340 -0.006 0.000 0.273 165 R C -3.102 173.212 176.300 0.023 0.000 0.998 165 R CA -1.925 54.200 56.100 0.042 0.000 0.900 165 R CB 0.935 31.263 30.300 0.047 0.000 1.223 165 R HN -0.298 nan 8.270 nan 0.000 0.466 166 P HA 0.055 nan 4.420 nan 0.000 0.268 166 P C -1.860 175.478 177.300 0.063 0.000 1.208 166 P CA -0.896 62.202 63.100 -0.003 0.000 0.777 166 P CB 0.510 32.252 31.700 0.070 0.000 0.875 167 P HA 0.050 nan 4.420 nan 0.000 0.245 167 P C 0.530 177.915 177.300 0.141 0.000 1.203 167 P CA 0.407 63.599 63.100 0.153 0.000 0.792 167 P CB -0.030 31.768 31.700 0.163 0.000 0.997 168 C N 0.622 119.999 119.300 0.129 0.000 2.413 168 C HA -0.112 4.344 4.460 -0.006 0.000 0.276 168 C C 2.887 178.053 174.990 0.292 0.000 1.248 168 C CA 1.294 60.448 59.018 0.226 0.000 1.742 168 C CB -1.571 26.294 27.740 0.209 0.000 2.017 168 C HN 0.215 nan 8.230 nan 0.000 0.481 169 V N -0.643 119.356 119.914 0.141 0.000 2.453 169 V HA -0.261 3.855 4.120 -0.006 0.000 0.252 169 V C 2.090 178.234 176.094 0.083 0.000 1.068 169 V CA 2.211 64.584 62.300 0.121 0.000 1.070 169 V CB -1.315 30.535 31.823 0.044 0.000 0.664 169 V HN 0.618 nan 8.190 nan 0.000 0.461 170 H N -0.003 119.181 119.070 0.190 0.000 2.567 170 H HA 0.240 4.792 4.556 -0.006 0.000 0.276 170 H C 1.386 176.815 175.328 0.168 0.000 1.016 170 H CA 0.944 57.078 56.048 0.142 0.000 1.186 170 H CB 0.094 29.931 29.762 0.125 0.000 1.351 170 H HN 0.440 nan 8.280 nan 0.000 0.605 171 L N 0.673 122.057 121.223 0.269 0.000 3.168 171 L HA 0.145 4.481 4.340 -0.006 0.000 0.277 171 L C -0.385 176.526 176.870 0.068 0.000 1.245 171 L CA -0.239 54.746 54.840 0.243 0.000 1.035 171 L CB 0.881 43.109 42.059 0.281 0.000 1.399 171 L HN -0.039 nan 8.230 nan 0.000 0.580 172 L N 0.516 121.728 121.223 -0.019 0.000 2.272 172 L HA 0.280 4.616 4.340 -0.006 0.000 0.284 172 L C 1.199 178.069 176.870 0.001 0.000 1.045 172 L CA 0.334 55.017 54.840 -0.262 0.000 0.842 172 L CB 0.814 42.857 42.059 -0.025 0.000 1.224 172 L HN 0.083 nan 8.230 nan 0.000 0.430 173 Q N 3.678 123.442 119.800 -0.059 0.000 2.230 173 Q HA 0.309 4.645 4.340 -0.006 0.000 0.202 173 Q C 0.209 176.239 176.000 0.050 0.000 0.963 173 Q CA 0.936 56.749 55.803 0.018 0.000 0.866 173 Q CB 0.274 29.035 28.738 0.038 0.000 0.931 173 Q HN 0.724 nan 8.270 nan 0.000 0.452 174 A N -0.036 122.824 122.820 0.067 0.000 2.599 174 A HA 0.634 4.950 4.320 -0.006 0.000 0.294 174 A C -1.526 176.078 177.584 0.033 0.000 1.055 174 A CA -0.683 51.391 52.037 0.063 0.000 0.683 174 A CB 0.929 19.880 19.000 -0.082 0.000 1.278 174 A HN 0.111 nan 8.150 nan 0.000 0.412 175 I N 1.736 122.278 120.570 -0.047 0.000 2.439 175 I HA 0.323 4.489 4.170 -0.006 0.000 0.283 175 I C -1.480 174.592 176.117 -0.075 0.000 1.023 175 I CA -0.341 60.948 61.300 -0.019 0.000 1.100 175 I CB 1.282 39.233 38.000 -0.081 0.000 1.238 175 I HN 0.614 nan 8.210 nan 0.000 0.445 176 Y N 5.706 126.114 120.300 0.181 0.000 2.350 176 Y HA 0.472 5.019 4.550 -0.005 0.000 0.340 176 Y C 0.404 176.407 175.900 0.172 0.000 1.006 176 Y CA -0.463 57.788 58.100 0.252 0.000 1.166 176 Y CB 0.883 39.574 38.460 0.384 0.000 1.168 176 Y HN 0.431 nan 8.280 nan 0.000 0.502 177 R N 2.266 122.908 120.500 0.236 0.000 2.476 177 R HA 0.482 4.818 4.340 -0.006 0.000 0.305 177 R C -1.422 174.891 176.300 0.022 0.000 0.965 177 R CA -0.443 55.697 56.100 0.066 0.000 0.867 177 R CB 1.161 31.478 30.300 0.028 0.000 1.176 177 R HN 0.676 nan 8.270 nan 0.000 0.447 178 T N 3.086 117.594 114.554 -0.077 0.000 2.767 178 T HA 0.292 4.639 4.350 -0.006 0.000 0.284 178 T C -0.472 173.966 174.700 -0.437 0.000 0.973 178 T CA -0.258 61.651 62.100 -0.318 0.000 0.996 178 T CB 1.549 70.257 68.868 -0.268 0.000 0.927 178 T HN 0.437 nan 8.240 nan 0.000 0.456 179 T N 4.449 118.584 114.554 -0.697 0.000 2.772 179 T HA 0.564 4.910 4.350 -0.006 0.000 0.288 179 T C 0.014 174.308 174.700 -0.676 0.000 0.994 179 T CA -0.473 61.155 62.100 -0.786 0.000 0.951 179 T CB 0.299 68.410 68.868 -1.262 0.000 0.933 179 T HN 0.424 nan 8.240 nan 0.000 0.447 180 I N 2.420 122.649 120.570 -0.568 0.000 2.562 180 I HA 0.561 4.727 4.170 -0.006 0.000 0.301 180 I C 0.270 176.113 176.117 -0.457 0.000 1.003 180 I CA -1.141 59.870 61.300 -0.481 0.000 1.127 180 I CB 2.069 39.687 38.000 -0.636 0.000 1.304 180 I HN 0.319 nan 8.210 nan 0.000 0.446 181 R N 4.372 124.695 120.500 -0.295 0.000 2.445 181 R HA 0.798 5.134 4.340 -0.006 0.000 0.308 181 R C -1.125 175.071 176.300 -0.173 0.000 0.961 181 R CA -0.337 55.629 56.100 -0.223 0.000 0.862 181 R CB 1.479 31.703 30.300 -0.126 0.000 1.144 181 R HN 0.866 nan 8.270 nan 0.000 0.447 182 A N 3.184 125.923 122.820 -0.135 0.000 1.628 182 A HA 0.048 4.365 4.320 -0.006 0.000 0.233 182 A C -0.338 177.282 177.584 0.060 0.000 2.257 182 A CA -0.330 51.691 52.037 -0.027 0.000 2.001 182 A CB -0.736 18.260 19.000 -0.006 0.000 0.396 182 A HN 0.712 nan 8.150 nan 0.000 0.915 183 S N 0.356 116.107 115.700 0.086 0.000 2.586 183 S HA 0.440 4.906 4.470 -0.006 0.000 0.256 183 S C 0.283 175.002 174.600 0.199 0.000 1.392 183 S CA 1.273 59.605 58.200 0.219 0.000 0.983 183 S CB 0.609 64.017 63.200 0.346 0.000 0.897 183 S HN 1.413 nan 8.310 nan 0.000 0.566 184 E N -0.589 119.729 120.200 0.197 0.000 2.392 184 E HA 0.271 4.618 4.350 -0.006 0.000 0.281 184 E C -0.004 176.644 176.600 0.079 0.000 1.088 184 E CA -0.484 55.992 56.400 0.126 0.000 0.850 184 E CB 0.480 30.262 29.700 0.136 0.000 1.267 184 E HN 0.444 nan 8.360 nan 0.000 0.438 185 S N 0.271 115.995 115.700 0.040 0.000 2.423 185 S HA -0.058 4.408 4.470 -0.006 0.000 0.231 185 S C 1.194 175.790 174.600 -0.007 0.000 1.014 185 S CA 1.130 59.338 58.200 0.014 0.000 0.965 185 S CB 0.014 63.218 63.200 0.006 0.000 0.785 185 S HN 0.433 nan 8.310 nan 0.000 0.495 186 S N 0.495 116.185 115.700 -0.017 0.000 2.701 186 S HA 0.028 4.494 4.470 -0.006 0.000 0.220 186 S C 1.264 175.828 174.600 -0.061 0.000 0.954 186 S CA -0.119 58.051 58.200 -0.050 0.000 0.936 186 S CB -0.457 62.698 63.200 -0.076 0.000 0.777 186 S HN 0.644 nan 8.310 nan 0.000 0.518 187 C N 2.765 122.051 119.300 -0.023 0.000 2.511 187 C HA 0.203 4.659 4.460 -0.006 0.000 0.300 187 C C 1.404 176.270 174.990 -0.207 0.000 1.436 187 C CA -0.267 58.737 59.018 -0.023 0.000 1.628 187 C CB -2.587 25.198 27.740 0.074 0.000 1.599 187 C HN 0.477 nan 8.230 nan 0.000 0.599 188 S N 0.019 115.603 115.700 -0.193 0.000 2.585 188 S HA 0.454 4.920 4.470 -0.006 0.000 0.273 188 S C -0.300 174.105 174.600 -0.324 0.000 1.339 188 S CA 0.335 58.373 58.200 -0.269 0.000 1.028 188 S CB 0.492 63.620 63.200 -0.121 0.000 0.906 188 S HN 1.084 nan 8.310 nan 0.000 0.528 189 V N 4.067 123.744 119.914 -0.396 0.000 3.208 189 V HA -0.154 3.963 4.120 -0.006 0.000 0.459 189 V C -0.991 174.932 176.094 -0.284 0.000 0.682 189 V CA 0.179 62.358 62.300 -0.202 0.000 1.994 189 V CB -2.027 29.764 31.823 -0.054 0.000 2.461 189 V HN 0.760 nan 8.190 nan 0.000 0.495 190 F N 4.973 124.998 119.950 0.125 0.000 2.425 190 F HA 0.748 5.278 4.527 0.005 0.000 0.331 190 F C 0.078 175.978 175.800 0.166 0.000 1.085 190 F CA -0.803 57.282 58.000 0.141 0.000 1.028 190 F CB 1.519 40.573 39.000 0.090 0.000 1.177 190 F HN 0.477 nan 8.300 nan 0.000 0.487 191 F N 4.839 124.914 119.950 0.208 0.000 2.303 191 F HA 0.458 4.982 4.527 -0.005 0.000 0.368 191 F C -0.202 175.628 175.800 0.051 0.000 1.105 191 F CA -0.815 57.226 58.000 0.067 0.000 1.153 191 F CB 0.117 39.084 39.000 -0.055 0.000 1.362 191 F HN 0.444 nan 8.300 nan 0.000 0.511 192 R N 5.393 125.694 120.500 -0.331 0.000 2.388 192 R HA 0.577 4.913 4.340 -0.006 0.000 0.314 192 R C -1.608 174.415 176.300 -0.462 0.000 0.959 192 R CA -0.893 55.021 56.100 -0.310 0.000 0.851 192 R CB 0.972 31.198 30.300 -0.123 0.000 1.168 192 R HN 0.318 nan 8.270 nan 0.000 0.472 193 V N 5.124 124.720 119.914 -0.529 0.000 2.529 193 V HA 0.107 4.223 4.120 -0.006 0.000 0.292 193 V C -1.271 174.669 176.094 -0.257 0.000 1.028 193 V CA -1.064 60.932 62.300 -0.506 0.000 1.074 193 V CB 0.425 31.966 31.823 -0.468 0.000 0.958 193 V HN 0.768 nan 8.190 nan 0.000 0.481 194 P HA 0.154 nan 4.420 nan 0.000 0.267 194 P C -0.133 177.203 177.300 0.060 0.000 1.205 194 P CA -0.155 62.927 63.100 -0.030 0.000 0.765 194 P CB 0.688 32.405 31.700 0.029 0.000 0.828 195 E N 0.969 121.193 120.200 0.040 0.000 2.392 195 E HA 0.110 4.457 4.350 -0.006 0.000 0.259 195 E C 0.438 177.088 176.600 0.084 0.000 1.108 195 E CA -0.372 56.065 56.400 0.062 0.000 0.916 195 E CB 0.443 30.160 29.700 0.028 0.000 0.989 195 E HN 0.394 nan 8.360 nan 0.000 0.432 196 S N 0.420 116.166 115.700 0.078 0.000 2.552 196 S HA 0.198 4.665 4.470 -0.006 0.000 0.289 196 S C 1.124 175.746 174.600 0.037 0.000 1.304 196 S CA 0.780 59.014 58.200 0.057 0.000 1.063 196 S CB -0.000 63.222 63.200 0.038 0.000 0.848 196 S HN 0.780 nan 8.310 nan 0.000 0.499 197 G N 2.890 111.709 108.800 0.031 0.000 2.184 197 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.264 197 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.264 197 G C 0.306 175.222 174.900 0.026 0.000 0.975 197 G CA 0.794 45.907 45.100 0.022 0.000 0.642 197 G HN 1.485 nan 8.290 nan 0.000 0.536 198 T N -2.493 112.082 114.554 0.035 0.000 2.902 198 T HA 0.650 4.996 4.350 -0.006 0.000 0.280 198 T C 1.171 175.895 174.700 0.040 0.000 0.992 198 T CA 0.390 62.509 62.100 0.032 0.000 1.015 198 T CB 1.777 70.662 68.868 0.028 0.000 1.044 198 T HN 0.241 nan 8.240 nan 0.000 0.520 199 E N 0.837 121.058 120.200 0.034 0.000 2.085 199 E HA -0.147 4.199 4.350 -0.006 0.000 0.194 199 E C 2.470 179.099 176.600 0.048 0.000 0.994 199 E CA 1.206 57.630 56.400 0.040 0.000 0.801 199 E CB -0.492 29.228 29.700 0.032 0.000 0.743 199 E HN 0.813 nan 8.360 nan 0.000 0.453 200 A N 1.691 124.535 122.820 0.041 0.000 1.948 200 A HA -0.191 4.126 4.320 -0.006 0.000 0.220 200 A C 2.401 180.026 177.584 0.067 0.000 1.177 200 A CA 1.808 53.870 52.037 0.042 0.000 0.636 200 A CB -0.689 18.324 19.000 0.023 0.000 0.815 200 A HN 0.305 nan 8.150 nan 0.000 0.449 201 A N -1.486 121.385 122.820 0.086 0.000 2.172 201 A HA 0.334 4.650 4.320 -0.006 0.000 0.216 201 A C 1.754 179.410 177.584 0.121 0.000 1.154 201 A CA 1.387 53.505 52.037 0.134 0.000 0.701 201 A CB -1.022 18.055 19.000 0.128 0.000 0.789 201 A HN 2.110 nan 8.150 nan 0.000 0.465 202 A N -2.897 119.984 122.820 0.102 0.000 2.798 202 A HA 0.085 4.401 4.320 -0.006 0.000 0.282 202 A C 2.048 179.723 177.584 0.150 0.000 1.464 202 A CA 1.616 53.736 52.037 0.137 0.000 0.844 202 A CB -1.966 17.123 19.000 0.149 0.000 1.006 202 A HN 2.529 nan 8.150 nan 0.000 0.577 203 G N -2.732 106.120 108.800 0.088 0.000 2.176 203 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.253 203 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.253 203 G C 0.169 175.077 174.900 0.013 0.000 0.979 203 G CA 0.345 45.476 45.100 0.051 0.000 0.641 203 G HN 1.377 nan 8.290 nan 0.000 0.530 204 I N 0.906 121.478 120.570 0.003 0.000 2.532 204 I HA 0.370 4.536 4.170 -0.006 0.000 0.292 204 I C 0.315 176.322 176.117 -0.184 0.000 1.014 204 I CA -0.275 60.935 61.300 -0.150 0.000 1.340 204 I CB 1.128 38.977 38.000 -0.252 0.000 1.422 204 I HN 0.081 nan 8.210 nan 0.000 0.528 205 E N 5.158 125.190 120.200 -0.280 0.000 2.149 205 E HA 0.195 4.541 4.350 -0.006 0.000 0.255 205 E C -1.614 174.842 176.600 -0.241 0.000 0.888 205 E CA -0.482 55.818 56.400 -0.168 0.000 0.742 205 E CB 0.876 30.514 29.700 -0.104 0.000 1.164 205 E HN 0.370 nan 8.360 nan 0.000 0.422 206 W N 3.746 125.037 121.300 -0.014 0.000 2.311 206 W HA 0.118 4.772 4.660 -0.009 0.000 0.310 206 W C 0.693 177.204 176.519 -0.013 0.000 1.274 206 W CA -0.198 57.137 57.345 -0.017 0.000 1.215 206 W CB 0.645 30.093 29.460 -0.020 0.000 1.227 206 W HN 0.415 nan 8.180 nan 0.000 0.523 207 Q N 2.226 122.147 119.800 0.202 0.000 2.528 207 Q HA 0.653 4.989 4.340 -0.006 0.000 0.289 207 Q C -0.720 175.357 176.000 0.127 0.000 1.091 207 Q CA -1.406 54.471 55.803 0.124 0.000 0.797 207 Q CB 1.745 30.513 28.738 0.050 0.000 1.466 207 Q HN 0.438 nan 8.270 nan 0.000 0.436 208 R N 0.712 121.265 120.500 0.088 0.000 2.297 208 R HA 0.124 4.460 4.340 -0.006 0.000 0.308 208 R C 0.421 176.758 176.300 0.062 0.000 1.029 208 R CA -0.180 55.966 56.100 0.077 0.000 0.929 208 R CB 1.234 31.572 30.300 0.063 0.000 1.046 208 R HN 0.848 nan 8.270 nan 0.000 0.461 209 E N 1.751 121.988 120.200 0.061 0.000 2.075 209 E HA -0.052 4.294 4.350 -0.006 0.000 0.190 209 E C -0.098 176.545 176.600 0.071 0.000 0.969 209 E CA 0.924 57.365 56.400 0.070 0.000 0.815 209 E CB 0.562 30.300 29.700 0.064 0.000 0.776 209 E HN 0.655 nan 8.360 nan 0.000 0.457 210 T N -1.429 113.164 114.554 0.066 0.000 2.900 210 T HA 0.594 4.940 4.350 -0.006 0.000 0.303 210 T C -0.688 174.056 174.700 0.073 0.000 1.142 210 T CA -0.892 61.249 62.100 0.068 0.000 1.007 210 T CB 1.864 70.779 68.868 0.078 0.000 1.156 210 T HN 0.139 nan 8.240 nan 0.000 0.490 211 I N 2.486 123.091 120.570 0.058 0.000 2.611 211 I HA 0.432 4.598 4.170 -0.006 0.000 0.287 211 I C 0.137 176.274 176.117 0.034 0.000 1.184 211 I CA -0.422 60.914 61.300 0.060 0.000 1.054 211 I CB 1.810 39.816 38.000 0.011 0.000 1.257 211 I HN 1.080 nan 8.210 nan 0.000 0.435 212 S N 5.435 121.183 115.700 0.080 0.000 2.606 212 S HA 0.349 4.815 4.470 -0.006 0.000 0.257 212 S C 0.286 174.870 174.600 -0.025 0.000 1.327 212 S CA -0.530 57.699 58.200 0.048 0.000 0.984 212 S CB 0.762 64.039 63.200 0.129 0.000 0.941 212 S HN 0.613 nan 8.310 nan 0.000 0.576 213 E N 0.680 120.856 120.200 -0.039 0.000 2.421 213 E HA 0.136 4.482 4.350 -0.006 0.000 0.253 213 E C 0.024 176.559 176.600 -0.108 0.000 1.277 213 E CA -0.331 56.022 56.400 -0.078 0.000 0.968 213 E CB 0.239 29.905 29.700 -0.057 0.000 1.040 213 E HN 0.786 nan 8.360 nan 0.000 0.512 214 E N 1.358 121.487 120.200 -0.120 0.000 2.166 214 E HA 0.111 4.457 4.350 -0.006 0.000 0.279 214 E C -0.523 175.990 176.600 -0.146 0.000 1.095 214 E CA -0.116 56.212 56.400 -0.121 0.000 0.888 214 E CB 0.064 29.709 29.700 -0.091 0.000 1.041 214 E HN 0.232 nan 8.360 nan 0.000 0.414 215 L N 3.126 124.173 121.223 -0.294 0.000 2.399 215 L HA 0.343 4.680 4.340 -0.006 0.000 0.265 215 L C 0.311 177.081 176.870 -0.167 0.000 1.089 215 L CA -0.557 54.094 54.840 -0.315 0.000 0.802 215 L CB 1.583 43.274 42.059 -0.613 0.000 1.180 215 L HN 0.408 nan 8.230 nan 0.000 0.454 216 T N 0.546 115.128 114.554 0.047 0.000 2.791 216 T HA 0.171 4.517 4.350 -0.006 0.000 0.288 216 T C -0.031 174.827 174.700 0.264 0.000 0.999 216 T CA -0.391 61.798 62.100 0.147 0.000 0.952 216 T CB 1.400 70.312 68.868 0.073 0.000 0.938 216 T HN 0.597 nan 8.240 nan 0.000 0.444 217 S N 2.028 117.914 115.700 0.309 0.000 2.563 217 S HA 0.254 4.720 4.470 -0.006 0.000 0.284 217 S C 1.292 175.939 174.600 0.078 0.000 1.331 217 S CA -0.244 58.033 58.200 0.128 0.000 1.047 217 S CB 0.186 63.342 63.200 -0.073 0.000 0.859 217 S HN 0.841 nan 8.310 nan 0.000 0.514 218 A N 4.067 126.918 122.820 0.051 0.000 2.370 218 A HA 0.214 4.530 4.320 -0.006 0.000 0.238 218 A C 0.759 178.356 177.584 0.020 0.000 1.289 218 A CA -0.385 51.677 52.037 0.041 0.000 0.885 218 A CB -1.101 17.926 19.000 0.046 0.000 0.961 218 A HN 0.941 nan 8.150 nan 0.000 0.499 219 N N -1.596 117.108 118.700 0.007 0.000 2.431 219 N HA 0.337 5.073 4.740 -0.006 0.000 0.289 219 N C 1.289 176.805 175.510 0.009 0.000 1.277 219 N CA -0.217 52.835 53.050 0.003 0.000 0.972 219 N CB 0.351 38.832 38.487 -0.010 0.000 1.143 219 N HN -0.072 nan 8.380 nan 0.000 0.578 220 G N -0.460 108.345 108.800 0.008 0.000 2.448 220 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.219 220 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.219 220 G C 1.012 175.919 174.900 0.011 0.000 1.127 220 G CA 0.442 45.547 45.100 0.010 0.000 0.766 220 G HN 0.649 nan 8.290 nan 0.000 0.552 221 N N 0.728 119.434 118.700 0.010 0.000 2.424 221 N HA -0.002 4.734 4.740 -0.006 0.000 0.178 221 N C 0.197 175.716 175.510 0.014 0.000 1.060 221 N CA 0.572 53.628 53.050 0.011 0.000 0.901 221 N CB 0.131 38.624 38.487 0.010 0.000 0.979 221 N HN 0.473 nan 8.380 nan 0.000 0.451 222 E N 0.407 120.618 120.200 0.019 0.000 2.320 222 E HA -0.136 4.210 4.350 -0.006 0.000 0.234 222 E C -0.929 175.694 176.600 0.037 0.000 1.183 222 E CA 0.227 56.647 56.400 0.032 0.000 0.713 222 E CB -2.070 27.646 29.700 0.028 0.000 1.226 222 E HN 0.173 nan 8.360 nan 0.000 0.382 223 T N 2.094 116.665 114.554 0.028 0.000 2.831 223 T HA 0.009 4.355 4.350 -0.006 0.000 0.291 223 T C 0.479 175.235 174.700 0.094 0.000 0.981 223 T CA -0.028 62.084 62.100 0.020 0.000 1.174 223 T CB 0.432 69.278 68.868 -0.037 0.000 0.929 223 T HN 0.016 nan 8.240 nan 0.000 0.532 224 K N 4.159 124.594 120.400 0.059 0.000 2.322 224 K HA 0.306 4.622 4.320 -0.006 0.000 0.283 224 K C -0.194 176.464 176.600 0.098 0.000 1.042 224 K CA -0.145 56.187 56.287 0.074 0.000 0.958 224 K CB 0.505 33.016 32.500 0.017 0.000 0.984 224 K HN 0.814 nan 8.250 nan 0.000 0.473 225 Y N 0.474 120.705 120.300 -0.115 0.000 2.670 225 Y HA 0.641 5.187 4.550 -0.006 0.000 0.334 225 Y C -1.359 174.453 175.900 -0.147 0.000 1.185 225 Y CA -1.621 56.337 58.100 -0.237 0.000 1.053 225 Y CB 1.280 39.532 38.460 -0.347 0.000 1.298 225 Y HN 0.559 nan 8.280 nan 0.000 0.459 226 Y N -0.507 119.486 120.300 -0.512 0.000 2.624 226 Y HA 0.782 5.327 4.550 -0.009 0.000 0.334 226 Y C -2.249 173.360 175.900 -0.484 0.000 1.155 226 Y CA -2.467 55.317 58.100 -0.527 0.000 1.046 226 Y CB 0.919 39.208 38.460 -0.285 0.000 1.316 226 Y HN 0.635 nan 8.280 nan 0.000 0.457 227 F N 1.057 121.023 119.950 0.027 0.000 2.457 227 F HA 0.726 5.250 4.527 -0.006 0.000 0.330 227 F C -0.158 175.703 175.800 0.103 0.000 1.069 227 F CA -0.641 57.333 58.000 -0.043 0.000 1.009 227 F CB 1.717 40.592 39.000 -0.209 0.000 1.276 227 F HN 0.551 nan 8.300 nan 0.000 0.492 228 E N 0.739 121.116 120.200 0.295 0.000 2.388 228 E HA 0.189 4.535 4.350 -0.006 0.000 0.289 228 E C -1.515 175.185 176.600 0.167 0.000 0.944 228 E CA -0.975 55.552 56.400 0.212 0.000 0.792 228 E CB 2.584 32.402 29.700 0.197 0.000 1.239 228 E HN 0.366 nan 8.360 nan 0.000 0.412 229 K N 4.460 124.915 120.400 0.091 0.000 2.413 229 K HA 0.504 4.821 4.320 -0.006 0.000 0.257 229 K C -1.267 175.319 176.600 -0.023 0.000 0.946 229 K CA -0.441 55.812 56.287 -0.057 0.000 0.823 229 K CB 0.851 33.304 32.500 -0.078 0.000 1.109 229 K HN 0.445 nan 8.250 nan 0.000 0.427 230 L N 5.952 127.155 121.223 -0.032 0.000 2.330 230 L HA 0.671 5.007 4.340 -0.006 0.000 0.271 230 L C -0.006 176.965 176.870 0.168 0.000 1.013 230 L CA -1.159 53.749 54.840 0.112 0.000 0.816 230 L CB 1.595 43.749 42.059 0.158 0.000 1.287 230 L HN 0.640 nan 8.230 nan 0.000 0.435 231 I N -0.806 119.909 120.570 0.243 0.000 3.006 231 I HA 0.548 4.714 4.170 -0.006 0.000 0.306 231 I C -2.876 173.192 176.117 -0.082 0.000 1.250 231 I CA -2.325 59.053 61.300 0.131 0.000 0.996 231 I CB 2.752 40.754 38.000 0.003 0.000 1.261 231 I HN 0.273 nan 8.210 nan 0.000 0.442 232 P HA 0.174 nan 4.420 nan 0.000 0.281 232 P C -0.751 176.334 177.300 -0.358 0.000 1.286 232 P CA -0.174 62.519 63.100 -0.678 0.000 0.772 232 P CB 0.937 32.238 31.700 -0.665 0.000 0.862 233 R N 4.002 124.321 120.500 -0.302 0.000 2.537 233 R HA -0.026 4.311 4.340 -0.006 0.000 0.281 233 R C 0.315 176.492 176.300 -0.206 0.000 0.988 233 R CA 0.137 56.123 56.100 -0.191 0.000 1.077 233 R CB -0.078 30.137 30.300 -0.141 0.000 0.932 233 R HN 0.348 nan 8.270 nan 0.000 0.409 234 N N 3.825 122.405 118.700 -0.199 0.000 3.105 234 N HA 0.092 4.828 4.740 -0.006 0.000 0.256 234 N C 0.310 175.721 175.510 -0.166 0.000 1.174 234 N CA -0.110 52.785 53.050 -0.258 0.000 1.030 234 N CB 0.510 38.736 38.487 -0.436 0.000 1.305 234 N HN 0.582 nan 8.380 nan 0.000 0.509 235 R N 0.695 121.125 120.500 -0.117 0.000 2.159 235 R HA -0.091 4.245 4.340 -0.006 0.000 0.237 235 R C 1.191 177.465 176.300 -0.042 0.000 1.131 235 R CA 1.358 57.415 56.100 -0.072 0.000 0.982 235 R CB 0.311 30.570 30.300 -0.069 0.000 0.868 235 R HN 0.596 nan 8.270 nan 0.000 0.453 236 E N 0.139 120.326 120.200 -0.021 0.000 2.007 236 E HA -0.257 4.089 4.350 -0.006 0.000 0.194 236 E C 1.864 178.583 176.600 0.198 0.000 0.999 236 E CA 1.284 57.731 56.400 0.078 0.000 0.811 236 E CB -0.102 29.784 29.700 0.310 0.000 0.762 236 E HN 0.351 nan 8.360 nan 0.000 0.450 237 E N 0.927 121.261 120.200 0.224 0.000 2.171 237 E HA -0.243 4.103 4.350 -0.006 0.000 0.197 237 E C 1.683 178.411 176.600 0.213 0.000 0.997 237 E CA 1.116 57.697 56.400 0.303 0.000 0.810 237 E CB 0.055 29.828 29.700 0.122 0.000 0.738 237 E HN 0.255 nan 8.360 nan 0.000 0.467 238 E N -0.008 120.245 120.200 0.088 0.000 2.333 238 E HA -0.218 4.128 4.350 -0.006 0.000 0.198 238 E C 2.038 178.676 176.600 0.063 0.000 1.007 238 E CA 0.699 57.134 56.400 0.058 0.000 0.845 238 E CB 0.011 29.711 29.700 -0.000 0.000 0.766 238 E HN 0.444 nan 8.360 nan 0.000 0.507 239 Q N -0.083 119.766 119.800 0.081 0.000 1.990 239 Q HA -0.200 4.136 4.340 -0.006 0.000 0.200 239 Q C 1.967 178.027 176.000 0.098 0.000 0.980 239 Q CA 1.623 57.451 55.803 0.042 0.000 0.832 239 Q CB -0.358 28.370 28.738 -0.017 0.000 0.897 239 Q HN 0.379 nan 8.270 nan 0.000 0.427 240 Y N 1.540 121.885 120.300 0.076 0.000 2.053 240 Y HA -0.292 4.254 4.550 -0.007 0.000 0.277 240 Y C 1.927 177.850 175.900 0.039 0.000 1.159 240 Y CA 1.644 59.792 58.100 0.081 0.000 1.125 240 Y CB -0.331 38.225 38.460 0.160 0.000 0.969 240 Y HN 0.016 nan 8.280 nan 0.000 0.492 241 L N -0.490 120.802 121.223 0.116 0.000 2.043 241 L HA -0.308 4.029 4.340 -0.006 0.000 0.212 241 L C 2.566 179.376 176.870 -0.101 0.000 1.075 241 L CA 1.661 56.480 54.840 -0.035 0.000 0.752 241 L CB -0.797 41.306 42.059 0.073 0.000 0.891 241 L HN 0.258 nan 8.230 nan 0.000 0.432 242 S N -0.008 115.659 115.700 -0.055 0.000 2.348 242 S HA -0.203 4.263 4.470 -0.006 0.000 0.221 242 S C 1.933 176.474 174.600 -0.098 0.000 1.033 242 S CA 1.255 59.416 58.200 -0.065 0.000 1.010 242 S CB -0.401 62.772 63.200 -0.045 0.000 0.891 242 S HN 0.336 nan 8.310 nan 0.000 0.442 243 L N 1.617 122.770 121.223 -0.118 0.000 2.043 243 L HA -0.139 4.197 4.340 -0.006 0.000 0.212 243 L C 2.173 178.937 176.870 -0.176 0.000 1.075 243 L CA 1.355 56.112 54.840 -0.138 0.000 0.752 243 L CB -0.360 41.615 42.059 -0.141 0.000 0.891 243 L HN 0.186 nan 8.230 nan 0.000 0.432 244 V N -0.154 119.596 119.914 -0.273 0.000 2.490 244 V HA -0.305 3.812 4.120 -0.006 0.000 0.250 244 V C 2.098 178.103 176.094 -0.148 0.000 1.061 244 V CA 2.039 64.184 62.300 -0.260 0.000 1.064 244 V CB -0.547 31.041 31.823 -0.392 0.000 0.670 244 V HN 0.561 nan 8.190 nan 0.000 0.461 245 D N -0.195 120.128 120.400 -0.128 0.000 2.144 245 D HA -0.177 4.459 4.640 -0.006 0.000 0.200 245 D C 2.363 178.624 176.300 -0.066 0.000 0.978 245 D CA 1.208 55.159 54.000 -0.080 0.000 0.833 245 D CB -0.075 40.685 40.800 -0.067 0.000 0.961 245 D HN 0.244 nan 8.370 nan 0.000 0.470 246 R N -0.283 120.173 120.500 -0.073 0.000 2.066 246 R HA -0.019 4.317 4.340 -0.006 0.000 0.232 246 R C 2.462 178.731 176.300 -0.051 0.000 1.131 246 R CA 1.054 57.120 56.100 -0.058 0.000 0.955 246 R CB -0.243 30.020 30.300 -0.061 0.000 0.851 246 R HN 0.260 nan 8.270 nan 0.000 0.432 247 I N 0.704 121.236 120.570 -0.063 0.000 2.151 247 I HA -0.352 3.815 4.170 -0.006 0.000 0.243 247 I C 2.275 178.369 176.117 -0.037 0.000 1.080 247 I CA 1.495 62.765 61.300 -0.050 0.000 1.339 247 I CB -0.304 37.658 38.000 -0.063 0.000 1.039 247 I HN 0.228 nan 8.210 nan 0.000 0.409 248 I N 0.214 120.761 120.570 -0.039 0.000 2.127 248 I HA -0.314 3.852 4.170 -0.006 0.000 0.241 248 I C 2.820 178.925 176.117 -0.020 0.000 1.075 248 I CA 1.565 62.851 61.300 -0.023 0.000 1.334 248 I CB -0.469 37.518 38.000 -0.021 0.000 1.040 248 I HN 0.183 nan 8.210 nan 0.000 0.405 249 R N 0.598 121.083 120.500 -0.025 0.000 2.073 249 R HA -0.147 4.189 4.340 -0.006 0.000 0.234 249 R C 1.466 177.756 176.300 -0.017 0.000 1.134 249 R CA 1.631 57.719 56.100 -0.020 0.000 0.952 249 R CB -0.039 30.247 30.300 -0.024 0.000 0.850 249 R HN 0.490 nan 8.270 nan 0.000 0.433 250 E N -0.876 119.312 120.200 -0.020 0.000 2.601 250 E HA 0.160 4.507 4.350 -0.006 0.000 0.219 250 E C 0.538 177.130 176.600 -0.014 0.000 0.964 250 E CA -0.221 56.169 56.400 -0.016 0.000 1.050 250 E CB 1.092 30.782 29.700 -0.016 0.000 1.068 250 E HN 0.237 nan 8.360 nan 0.000 0.496 251 G N 1.497 110.286 108.800 -0.018 0.000 2.744 251 G HA2 -0.010 3.946 3.960 -0.006 0.000 0.257 251 G HA3 -0.010 3.946 3.960 -0.006 0.000 0.257 251 G C 0.027 174.918 174.900 -0.015 0.000 1.244 251 G CA -0.351 44.739 45.100 -0.016 0.000 0.916 251 G HN 0.023 nan 8.290 nan 0.000 0.564 252 N N -0.807 117.883 118.700 -0.017 0.000 2.400 252 N HA 0.303 5.039 4.740 -0.006 0.000 0.288 252 N C -0.377 175.105 175.510 -0.046 0.000 1.024 252 N CA -0.406 52.630 53.050 -0.022 0.000 0.894 252 N CB 2.171 40.648 38.487 -0.016 0.000 1.173 252 N HN 0.153 nan 8.380 nan 0.000 0.487 253 V N 2.714 122.601 119.914 -0.045 0.000 2.555 253 V HA 0.232 4.348 4.120 -0.006 0.000 0.286 253 V C 0.406 176.436 176.094 -0.107 0.000 1.044 253 V CA 0.046 62.291 62.300 -0.092 0.000 1.026 253 V CB 0.314 32.113 31.823 -0.040 0.000 0.981 253 V HN 0.489 nan 8.190 nan 0.000 0.480 254 K N 3.203 123.470 120.400 -0.221 0.000 2.498 254 K HA 0.600 4.916 4.320 -0.006 0.000 0.254 254 K C -1.553 174.856 176.600 -0.318 0.000 0.933 254 K CA -0.956 55.234 56.287 -0.161 0.000 0.806 254 K CB 2.293 34.727 32.500 -0.110 0.000 1.301 254 K HN 0.753 nan 8.250 nan 0.000 0.432 255 H N 1.006 120.067 119.070 -0.015 0.000 2.646 255 H HA 0.098 4.650 4.556 -0.006 0.000 0.328 255 H C -0.516 174.811 175.328 -0.003 0.000 0.998 255 H CA -0.802 55.243 56.048 -0.005 0.000 1.225 255 H CB 1.087 30.849 29.762 0.001 0.000 1.457 255 H HN 0.634 nan 8.280 nan 0.000 0.505 256 D N 1.327 121.776 120.400 0.083 0.000 2.380 256 D HA -0.006 4.630 4.640 -0.006 0.000 0.254 256 D C 1.273 177.612 176.300 0.065 0.000 1.288 256 D CA -0.569 53.465 54.000 0.058 0.000 1.008 256 D CB 0.911 41.737 40.800 0.043 0.000 1.099 256 D HN 0.246 nan 8.370 nan 0.000 0.537 257 R N -1.245 119.284 120.500 0.048 0.000 2.105 257 R HA -0.051 4.285 4.340 -0.006 0.000 0.239 257 R C 2.165 178.488 176.300 0.038 0.000 1.135 257 R CA 1.823 57.946 56.100 0.038 0.000 0.967 257 R CB -0.990 29.327 30.300 0.029 0.000 0.861 257 R HN 0.615 nan 8.270 nan 0.000 0.442 258 T N -1.316 113.266 114.554 0.047 0.000 3.035 258 T HA 0.099 4.445 4.350 -0.006 0.000 0.268 258 T C 1.160 175.888 174.700 0.048 0.000 1.109 258 T CA 1.153 63.279 62.100 0.044 0.000 1.119 258 T CB 0.017 68.914 68.868 0.049 0.000 0.900 258 T HN 0.538 nan 8.240 nan 0.000 0.503 259 G N 0.918 109.758 108.800 0.067 0.000 2.141 259 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.231 259 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.231 259 G C 0.117 175.101 174.900 0.141 0.000 0.984 259 G CA -0.119 45.031 45.100 0.083 0.000 0.660 259 G HN 0.527 nan 8.290 nan 0.000 0.525 260 V N 0.484 120.473 119.914 0.124 0.000 2.649 260 V HA 0.730 4.846 4.120 -0.006 0.000 0.292 260 V C 1.143 177.302 176.094 0.107 0.000 1.055 260 V CA 0.257 62.632 62.300 0.126 0.000 1.023 260 V CB 1.536 33.422 31.823 0.105 0.000 0.992 260 V HN 0.796 nan 8.190 nan 0.000 0.480 261 G N 1.959 110.789 108.800 0.051 0.000 2.453 261 G HA2 0.770 4.727 3.960 -0.006 0.000 0.323 261 G HA3 0.770 4.727 3.960 -0.006 0.000 0.323 261 G C -0.511 174.288 174.900 -0.169 0.000 1.198 261 G CA -0.225 44.716 45.100 -0.265 0.000 0.959 261 G HN 0.949 nan 8.290 nan 0.000 0.482 262 T N -1.327 113.054 114.554 -0.288 0.000 2.932 262 T HA 0.619 4.965 4.350 -0.006 0.000 0.318 262 T C -0.732 173.856 174.700 -0.187 0.000 1.265 262 T CA -0.773 61.169 62.100 -0.263 0.000 1.036 262 T CB 1.346 69.944 68.868 -0.450 0.000 1.209 262 T HN 0.393 nan 8.240 nan 0.000 0.484 263 L N 2.719 123.872 121.223 -0.116 0.000 2.325 263 L HA 0.826 5.162 4.340 -0.006 0.000 0.279 263 L C 0.285 177.131 176.870 -0.040 0.000 1.054 263 L CA -0.588 54.212 54.840 -0.066 0.000 0.804 263 L CB 1.677 43.714 42.059 -0.038 0.000 1.200 263 L HN 1.139 nan 8.230 nan 0.000 0.436 264 S N 2.289 117.977 115.700 -0.021 0.000 2.578 264 S HA 0.744 5.211 4.470 -0.006 0.000 0.272 264 S C -1.038 173.574 174.600 0.020 0.000 1.145 264 S CA -0.901 57.306 58.200 0.012 0.000 0.835 264 S CB 1.804 65.039 63.200 0.058 0.000 1.104 264 S HN 0.516 nan 8.310 nan 0.000 0.458 265 I N -1.502 119.086 120.570 0.031 0.000 3.145 265 I HA 0.952 5.119 4.170 -0.006 0.000 0.313 265 I C -1.329 174.860 176.117 0.119 0.000 1.122 265 I CA -1.185 60.146 61.300 0.052 0.000 0.987 265 I CB 1.518 39.520 38.000 0.003 0.000 1.236 265 I HN 0.721 nan 8.210 nan 0.000 0.453 266 F N 2.359 122.285 119.950 -0.040 0.000 2.507 266 F HA 0.804 5.327 4.527 -0.006 0.000 0.325 266 F C 0.370 176.141 175.800 -0.049 0.000 1.116 266 F CA 0.006 57.982 58.000 -0.039 0.000 0.930 266 F CB 1.425 40.411 39.000 -0.023 0.000 1.146 266 F HN 1.099 nan 8.300 nan 0.000 0.447 267 G N 3.836 112.160 108.800 -0.792 0.000 3.396 267 G HA2 0.486 4.442 3.960 -0.006 0.000 0.682 267 G HA3 0.486 4.442 3.960 -0.006 0.000 0.682 267 G C -1.153 173.558 174.900 -0.316 0.000 0.924 267 G CA -0.247 44.485 45.100 -0.614 0.000 0.770 267 G HN 1.840 nan 8.290 nan 0.000 0.484 268 A N 2.304 124.948 122.820 -0.294 0.000 2.566 268 A HA 0.979 5.296 4.320 -0.006 0.000 0.290 268 A C -0.569 176.889 177.584 -0.210 0.000 1.071 268 A CA 0.400 52.308 52.037 -0.215 0.000 0.658 268 A CB 1.735 20.613 19.000 -0.204 0.000 1.285 268 A HN 1.735 nan 8.150 nan 0.000 0.427 269 Q N -0.125 119.572 119.800 -0.171 0.000 2.386 269 Q HA 0.719 5.056 4.340 -0.006 0.000 0.274 269 Q C -1.937 173.976 176.000 -0.145 0.000 1.011 269 Q CA -0.437 55.276 55.803 -0.150 0.000 0.867 269 Q CB 1.904 30.568 28.738 -0.124 0.000 1.409 269 Q HN 0.829 nan 8.270 nan 0.000 0.395 270 M N 2.117 121.634 119.600 -0.139 0.000 2.531 270 M HA 0.617 5.094 4.480 -0.006 0.000 0.286 270 M C -1.078 175.018 176.300 -0.339 0.000 1.232 270 M CA -0.752 54.398 55.300 -0.251 0.000 0.877 270 M CB 2.850 35.315 32.600 -0.224 0.000 1.726 270 M HN 0.441 nan 8.290 nan 0.000 0.463 271 R N 0.856 121.024 120.500 -0.552 0.000 2.778 271 R HA 0.865 5.201 4.340 -0.006 0.000 0.277 271 R C -1.743 174.098 176.300 -0.765 0.000 0.977 271 R CA -0.651 55.192 56.100 -0.427 0.000 0.950 271 R CB 2.034 32.201 30.300 -0.222 0.000 1.165 271 R HN 0.488 nan 8.270 nan 0.000 0.474 272 F N -0.539 119.425 119.950 0.023 0.000 2.588 272 F HA 0.230 4.753 4.527 -0.006 0.000 0.318 272 F C 0.135 175.941 175.800 0.009 0.000 1.155 272 F CA -0.711 57.303 58.000 0.025 0.000 0.967 272 F CB 2.281 41.271 39.000 -0.017 0.000 1.236 272 F HN 0.321 nan 8.300 nan 0.000 0.455 273 S N 3.002 118.813 115.700 0.185 0.000 2.523 273 S HA 0.496 4.963 4.470 -0.006 0.000 0.275 273 S C 0.515 175.165 174.600 0.083 0.000 1.281 273 S CA -0.394 57.871 58.200 0.108 0.000 1.050 273 S CB 0.457 63.705 63.200 0.080 0.000 0.937 273 S HN 0.715 nan 8.310 nan 0.000 0.492 274 L N 4.228 125.490 121.223 0.064 0.000 2.693 274 L HA 0.284 4.620 4.340 -0.006 0.000 0.235 274 L C 1.062 177.961 176.870 0.048 0.000 1.127 274 L CA -0.163 54.699 54.840 0.036 0.000 0.914 274 L CB -0.010 42.078 42.059 0.049 0.000 1.193 274 L HN 0.526 nan 8.230 nan 0.000 0.502 275 R N 1.670 122.205 120.500 0.058 0.000 2.698 275 R HA -0.001 4.335 4.340 -0.006 0.000 0.266 275 R C 0.122 176.474 176.300 0.087 0.000 1.026 275 R CA -0.020 56.119 56.100 0.064 0.000 1.102 275 R CB -0.032 30.298 30.300 0.049 0.000 0.978 275 R HN 0.210 nan 8.270 nan 0.000 0.436 276 N N 1.925 120.682 118.700 0.096 0.000 2.738 276 N HA -0.227 4.509 4.740 -0.006 0.000 0.249 276 N C -0.732 174.898 175.510 0.198 0.000 1.047 276 N CA 1.273 54.401 53.050 0.130 0.000 0.707 276 N CB -1.343 37.227 38.487 0.138 0.000 0.937 276 N HN 0.844 nan 8.380 nan 0.000 0.545 277 N N -2.097 116.700 118.700 0.161 0.000 2.863 277 N HA -0.247 4.490 4.740 -0.006 0.000 0.245 277 N C 0.032 175.664 175.510 0.204 0.000 1.001 277 N CA 1.400 54.562 53.050 0.187 0.000 0.901 277 N CB -0.688 37.922 38.487 0.205 0.000 1.124 277 N HN 0.569 nan 8.380 nan 0.000 0.582 278 R N 0.640 121.205 120.500 0.109 0.000 2.389 278 R HA 0.382 4.719 4.340 -0.006 0.000 0.295 278 R C -0.681 175.478 176.300 -0.235 0.000 1.075 278 R CA -0.413 55.567 56.100 -0.200 0.000 1.005 278 R CB 0.390 30.583 30.300 -0.178 0.000 0.987 278 R HN 0.168 nan 8.270 nan 0.000 0.452 279 L N 7.155 128.144 121.223 -0.389 0.000 2.313 279 L HA 0.474 4.810 4.340 -0.006 0.000 0.283 279 L C -2.304 174.147 176.870 -0.699 0.000 1.013 279 L CA -2.098 52.462 54.840 -0.466 0.000 0.816 279 L CB 1.901 43.631 42.059 -0.549 0.000 1.236 279 L HN 0.505 nan 8.230 nan 0.000 0.419 280 P HA 0.157 nan 4.420 nan 0.000 0.238 280 P C -1.002 175.622 177.300 -1.127 0.000 1.794 280 P CA 0.014 62.176 63.100 -1.563 0.000 1.088 280 P CB -0.034 30.950 31.700 -1.193 0.000 1.923 281 L N 3.743 124.454 121.223 -0.854 0.000 2.255 281 L HA 0.311 4.648 4.340 -0.006 0.000 0.289 281 L C 1.082 177.925 176.870 -0.046 0.000 1.046 281 L CA -1.008 53.547 54.840 -0.474 0.000 0.816 281 L CB 1.016 42.633 42.059 -0.737 0.000 1.197 281 L HN 0.126 nan 8.230 nan 0.000 0.427 282 L N 2.836 124.085 121.223 0.043 0.000 2.554 282 L HA -0.095 4.241 4.340 -0.006 0.000 0.293 282 L C 1.624 178.742 176.870 0.413 0.000 1.252 282 L CA 0.396 55.412 54.840 0.294 0.000 0.862 282 L CB 0.349 42.431 42.059 0.039 0.000 1.113 282 L HN 0.736 nan 8.230 nan 0.000 0.510 283 T N -4.569 110.205 114.554 0.367 0.000 3.015 283 T HA -0.053 4.293 4.350 -0.006 0.000 0.250 283 T C 1.406 176.268 174.700 0.271 0.000 1.057 283 T CA 0.470 62.728 62.100 0.262 0.000 1.066 283 T CB -0.178 68.803 68.868 0.189 0.000 0.959 283 T HN 0.751 nan 8.240 nan 0.000 0.488 284 T N -0.571 114.120 114.554 0.228 0.000 3.160 284 T HA 0.234 4.581 4.350 -0.006 0.000 0.257 284 T C 0.407 175.177 174.700 0.117 0.000 1.147 284 T CA 0.100 62.284 62.100 0.140 0.000 1.064 284 T CB -0.361 68.534 68.868 0.045 0.000 0.949 284 T HN 0.456 nan 8.240 nan 0.000 0.526 285 K N 1.174 121.661 120.400 0.146 0.000 2.618 285 K HA 0.228 4.544 4.320 -0.006 0.000 0.322 285 K C -0.711 175.985 176.600 0.159 0.000 1.267 285 K CA -0.400 55.961 56.287 0.123 0.000 1.083 285 K CB 0.803 33.367 32.500 0.106 0.000 1.386 285 K HN 0.145 nan 8.250 nan 0.000 0.509 286 R N 2.885 123.477 120.500 0.153 0.000 2.478 286 R HA 0.038 4.374 4.340 -0.006 0.000 0.281 286 R C -0.777 175.692 176.300 0.281 0.000 0.939 286 R CA 0.441 56.687 56.100 0.244 0.000 1.120 286 R CB 0.227 30.631 30.300 0.172 0.000 0.885 286 R HN 0.345 nan 8.270 nan 0.000 0.415 287 V N 6.728 126.860 119.914 0.363 0.000 2.532 287 V HA 0.140 4.256 4.120 -0.006 0.000 0.295 287 V C 0.402 176.741 176.094 0.408 0.000 1.041 287 V CA -0.533 61.953 62.300 0.310 0.000 0.926 287 V CB 1.500 33.434 31.823 0.184 0.000 0.992 287 V HN 0.741 nan 8.190 nan 0.000 0.457 288 F N 4.545 124.653 119.950 0.264 0.000 2.651 288 F HA 0.002 4.525 4.527 -0.006 0.000 0.367 288 F C 1.335 177.261 175.800 0.210 0.000 1.225 288 F CA -0.165 57.985 58.000 0.249 0.000 1.310 288 F CB -0.192 38.972 39.000 0.274 0.000 1.724 288 F HN 0.844 nan 8.300 nan 0.000 0.662 289 W N 4.003 125.344 121.300 0.067 0.000 2.302 289 W HA -0.310 4.347 4.660 -0.005 0.000 0.320 289 W C 2.052 178.396 176.519 -0.291 0.000 1.241 289 W CA 1.789 59.027 57.345 -0.178 0.000 1.264 289 W CB -0.363 28.990 29.460 -0.178 0.000 1.154 289 W HN 0.437 nan 8.180 nan 0.000 0.483 290 R N 0.408 120.710 120.500 -0.331 0.000 2.103 290 R HA -0.158 4.179 4.340 -0.006 0.000 0.242 290 R C 2.540 178.290 176.300 -0.917 0.000 1.142 290 R CA 2.257 58.023 56.100 -0.558 0.000 0.960 290 R CB -1.086 29.110 30.300 -0.174 0.000 0.858 290 R HN 0.287 nan 8.270 nan 0.000 0.439 291 G N 0.009 107.812 108.800 -1.663 0.000 2.433 291 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.216 291 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.216 291 G C 1.424 175.988 174.900 -0.560 0.000 1.186 291 G CA 0.925 45.198 45.100 -1.379 0.000 0.779 291 G HN 0.218 nan 8.290 nan 0.000 0.543 292 V N 0.411 119.943 119.914 -0.636 0.000 2.220 292 V HA -0.305 3.811 4.120 -0.006 0.000 0.250 292 V C 2.984 178.640 176.094 -0.730 0.000 1.056 292 V CA 2.030 63.801 62.300 -0.882 0.000 1.016 292 V CB -1.132 30.094 31.823 -0.995 0.000 0.639 292 V HN 0.577 nan 8.190 nan 0.000 0.446 293 C N 0.127 118.811 119.300 -1.027 0.000 2.376 293 C HA -0.217 4.239 4.460 -0.006 0.000 0.275 293 C C 2.867 177.577 174.990 -0.468 0.000 1.200 293 C CA 1.799 60.300 59.018 -0.860 0.000 1.756 293 C CB -1.191 25.901 27.740 -1.080 0.000 2.050 293 C HN 0.653 nan 8.230 nan 0.000 0.460 294 E N 0.134 120.074 120.200 -0.434 0.000 2.058 294 E HA -0.233 4.113 4.350 -0.006 0.000 0.194 294 E C 2.080 178.542 176.600 -0.231 0.000 0.997 294 E CA 1.540 57.771 56.400 -0.281 0.000 0.801 294 E CB -0.775 28.747 29.700 -0.296 0.000 0.746 294 E HN 0.803 nan 8.360 nan 0.000 0.450 295 E N 0.645 120.669 120.200 -0.293 0.000 2.085 295 E HA -0.178 4.168 4.350 -0.006 0.000 0.194 295 E C 2.181 178.526 176.600 -0.425 0.000 0.994 295 E CA 0.606 56.804 56.400 -0.336 0.000 0.801 295 E CB -0.034 29.533 29.700 -0.222 0.000 0.743 295 E HN 0.103 nan 8.360 nan 0.000 0.453 296 L N 0.747 121.821 121.223 -0.249 0.000 1.994 296 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 296 L C 2.265 179.168 176.870 0.055 0.000 1.071 296 L CA 1.403 56.226 54.840 -0.027 0.000 0.745 296 L CB -0.801 41.208 42.059 -0.082 0.000 0.892 296 L HN 0.283 nan 8.230 nan 0.000 0.431 297 L N -0.927 120.295 121.223 -0.002 0.000 2.079 297 L HA -0.241 4.095 4.340 -0.006 0.000 0.210 297 L C 2.324 179.257 176.870 0.105 0.000 1.081 297 L CA 1.727 56.605 54.840 0.063 0.000 0.752 297 L CB -1.726 40.362 42.059 0.049 0.000 0.896 297 L HN 0.509 nan 8.230 nan 0.000 0.433 298 W N 0.001 121.208 121.300 -0.155 0.000 2.333 298 W HA -0.274 4.383 4.660 -0.006 0.000 0.316 298 W C 2.447 178.922 176.519 -0.074 0.000 1.215 298 W CA 1.458 58.703 57.345 -0.167 0.000 1.278 298 W CB -0.556 28.713 29.460 -0.318 0.000 1.154 298 W HN 0.075 nan 8.180 nan 0.000 0.486 299 F N 0.390 120.286 119.950 -0.090 0.000 2.046 299 F HA -0.239 4.284 4.527 -0.006 0.000 0.297 299 F C 2.503 178.120 175.800 -0.305 0.000 1.123 299 F CA 1.688 59.419 58.000 -0.449 0.000 1.199 299 F CB -1.651 37.056 39.000 -0.489 0.000 0.972 299 F HN -0.155 nan 8.300 nan 0.000 0.474 300 L N -0.519 120.829 121.223 0.208 0.000 2.043 300 L HA -0.270 4.066 4.340 -0.006 0.000 0.212 300 L C 2.585 179.497 176.870 0.069 0.000 1.075 300 L CA 1.445 56.409 54.840 0.206 0.000 0.752 300 L CB -0.533 41.632 42.059 0.176 0.000 0.891 300 L HN 0.098 nan 8.230 nan 0.000 0.432 301 R N -0.310 120.202 120.500 0.020 0.000 2.285 301 R HA -0.073 4.263 4.340 -0.006 0.000 0.213 301 R C 1.249 177.509 176.300 -0.065 0.000 1.068 301 R CA 0.676 56.773 56.100 -0.006 0.000 1.004 301 R CB -0.152 30.156 30.300 0.014 0.000 0.873 301 R HN 0.560 nan 8.270 nan 0.000 0.467 302 G N 1.140 109.850 108.800 -0.150 0.000 2.147 302 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.244 302 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.244 302 G C -0.249 174.533 174.900 -0.196 0.000 1.005 302 G CA 0.002 44.996 45.100 -0.177 0.000 0.713 302 G HN 0.264 nan 8.290 nan 0.000 0.515 303 E N -0.195 119.748 120.200 -0.429 0.000 2.410 303 E HA 0.463 4.810 4.350 -0.006 0.000 0.255 303 E C 1.398 177.648 176.600 -0.583 0.000 1.194 303 E CA 0.799 56.934 56.400 -0.441 0.000 0.955 303 E CB 0.749 30.092 29.700 -0.596 0.000 0.988 303 E HN 0.735 nan 8.360 nan 0.000 0.461 304 T N -3.127 111.349 114.554 -0.130 0.000 3.252 304 T HA 0.039 4.385 4.350 -0.006 0.000 0.295 304 T C -0.365 174.486 174.700 0.251 0.000 0.897 304 T CA -0.407 61.660 62.100 -0.054 0.000 0.905 304 T CB -0.320 68.527 68.868 -0.035 0.000 1.202 304 T HN 0.310 nan 8.240 nan 0.000 0.592 305 Y N 2.681 123.095 120.300 0.191 0.000 2.504 305 Y HA 0.749 5.296 4.550 -0.006 0.000 0.339 305 Y C 1.302 177.255 175.900 0.088 0.000 0.974 305 Y CA -1.859 56.235 58.100 -0.010 0.000 1.232 305 Y CB 0.866 39.134 38.460 -0.319 0.000 1.108 305 Y HN 0.224 nan 8.280 nan 0.000 0.509 306 A N 5.248 127.986 122.820 -0.136 0.000 2.070 306 A HA -0.146 4.170 4.320 -0.006 0.000 0.220 306 A C 2.338 179.616 177.584 -0.509 0.000 1.159 306 A CA 1.439 53.217 52.037 -0.431 0.000 0.656 306 A CB -0.351 18.477 19.000 -0.286 0.000 0.800 306 A HN 0.784 nan 8.150 nan 0.000 0.453 307 K N 0.222 120.169 120.400 -0.755 0.000 2.063 307 K HA -0.186 4.130 4.320 -0.006 0.000 0.208 307 K C 1.791 178.124 176.600 -0.445 0.000 1.048 307 K CA 1.700 57.568 56.287 -0.699 0.000 0.928 307 K CB -0.205 31.612 32.500 -1.138 0.000 0.713 307 K HN 0.472 nan 8.250 nan 0.000 0.442 308 K N 0.376 120.569 120.400 -0.345 0.000 2.286 308 K HA -0.150 4.166 4.320 -0.006 0.000 0.203 308 K C 1.978 178.428 176.600 -0.249 0.000 1.045 308 K CA 1.167 57.376 56.287 -0.130 0.000 0.935 308 K CB -0.021 32.540 32.500 0.103 0.000 0.737 308 K HN 0.217 nan 8.250 nan 0.000 0.460 309 L N -0.453 120.509 121.223 -0.435 0.000 2.221 309 L HA -0.060 4.276 4.340 -0.006 0.000 0.202 309 L C 2.237 178.881 176.870 -0.377 0.000 1.074 309 L CA 0.436 54.993 54.840 -0.470 0.000 0.795 309 L CB -0.211 41.437 42.059 -0.685 0.000 0.960 309 L HN 0.044 nan 8.230 nan 0.000 0.458 310 S N 0.302 115.792 115.700 -0.350 0.000 2.359 310 S HA -0.230 4.236 4.470 -0.006 0.000 0.222 310 S C 1.476 175.909 174.600 -0.277 0.000 1.038 310 S CA 1.728 59.727 58.200 -0.335 0.000 1.051 310 S CB -0.461 62.660 63.200 -0.130 0.000 0.944 310 S HN 0.425 nan 8.310 nan 0.000 0.433 311 D N 1.171 121.468 120.400 -0.171 0.000 2.280 311 D HA -0.105 4.532 4.640 -0.006 0.000 0.206 311 D C 1.176 177.413 176.300 -0.105 0.000 0.988 311 D CA 1.061 55.001 54.000 -0.100 0.000 0.886 311 D CB -0.184 40.574 40.800 -0.071 0.000 0.914 311 D HN 0.443 nan 8.370 nan 0.000 0.473 312 K N -0.551 119.753 120.400 -0.160 0.000 2.446 312 K HA 0.241 4.558 4.320 -0.006 0.000 0.203 312 K C 1.067 177.591 176.600 -0.126 0.000 1.027 312 K CA 0.284 56.495 56.287 -0.128 0.000 1.166 312 K CB 0.822 33.239 32.500 -0.138 0.000 0.869 312 K HN 0.104 nan 8.250 nan 0.000 0.504 313 G N 0.880 109.569 108.800 -0.185 0.000 2.184 313 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.264 313 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.264 313 G C 0.187 174.999 174.900 -0.147 0.000 0.975 313 G CA 0.128 45.154 45.100 -0.123 0.000 0.642 313 G HN 0.171 nan 8.290 nan 0.000 0.536 314 V N 2.232 121.994 119.914 -0.252 0.000 2.334 314 V HA 0.413 4.529 4.120 -0.006 0.000 0.267 314 V C 0.843 176.748 176.094 -0.315 0.000 1.040 314 V CA -0.534 61.692 62.300 -0.124 0.000 0.866 314 V CB 1.066 32.768 31.823 -0.201 0.000 1.019 314 V HN 0.349 nan 8.190 nan 0.000 0.468 315 H N 4.983 124.079 119.070 0.044 0.000 2.542 315 H HA 0.196 4.748 4.556 -0.006 0.000 0.283 315 H C 1.914 177.213 175.328 -0.048 0.000 1.059 315 H CA 0.209 56.245 56.048 -0.019 0.000 1.162 315 H CB 0.585 30.331 29.762 -0.027 0.000 1.539 315 H HN 0.794 nan 8.280 nan 0.000 0.543 316 I N -2.583 117.986 120.570 -0.002 0.000 2.399 316 I HA -0.208 3.959 4.170 -0.006 0.000 0.254 316 I C 1.311 177.290 176.117 -0.230 0.000 1.146 316 I CA 1.493 62.693 61.300 -0.168 0.000 1.412 316 I CB -0.344 37.461 38.000 -0.325 0.000 1.076 316 I HN 0.024 nan 8.210 nan 0.000 0.432 317 W N 1.569 122.791 121.300 -0.131 0.000 3.278 317 W HA 0.143 4.800 4.660 -0.006 0.000 0.308 317 W C 1.738 178.191 176.519 -0.110 0.000 1.253 317 W CA -0.331 56.940 57.345 -0.124 0.000 1.759 317 W CB -0.042 29.310 29.460 -0.180 0.000 1.093 317 W HN 0.072 nan 8.180 nan 0.000 0.648 318 D N 0.827 121.288 120.400 0.102 0.000 2.103 318 D HA -0.221 4.415 4.640 -0.006 0.000 0.190 318 D C 1.570 177.873 176.300 0.006 0.000 0.997 318 D CA 1.809 55.845 54.000 0.060 0.000 0.833 318 D CB -0.468 40.360 40.800 0.046 0.000 0.961 318 D HN 0.087 nan 8.370 nan 0.000 0.447 319 D N 0.257 120.626 120.400 -0.052 0.000 2.123 319 D HA -0.123 4.514 4.640 -0.006 0.000 0.196 319 D C 1.220 177.351 176.300 -0.281 0.000 0.992 319 D CA 0.807 54.744 54.000 -0.104 0.000 0.833 319 D CB -0.618 40.110 40.800 -0.121 0.000 0.954 319 D HN 0.358 nan 8.370 nan 0.000 0.455 320 N N -0.503 117.975 118.700 -0.371 0.000 2.449 320 N HA 0.082 4.818 4.740 -0.006 0.000 0.191 320 N C 1.415 176.847 175.510 -0.130 0.000 1.161 320 N CA 0.143 52.788 53.050 -0.675 0.000 0.863 320 N CB 0.508 38.797 38.487 -0.331 0.000 0.980 320 N HN 0.115 nan 8.380 nan 0.000 0.458 321 G N 0.044 108.861 108.800 0.029 0.000 2.728 321 G HA2 -0.054 3.902 3.960 -0.006 0.000 0.203 321 G HA3 -0.054 3.902 3.960 -0.006 0.000 0.203 321 G C 0.405 175.399 174.900 0.156 0.000 1.073 321 G CA -0.237 44.941 45.100 0.130 0.000 0.778 321 G HN 0.291 nan 8.290 nan 0.000 0.553 322 S N 0.596 116.376 115.700 0.132 0.000 2.554 322 S HA 0.014 4.481 4.470 -0.006 0.000 0.290 322 S C 1.506 176.220 174.600 0.191 0.000 1.309 322 S CA 0.258 58.545 58.200 0.145 0.000 1.047 322 S CB 1.489 64.767 63.200 0.130 0.000 0.828 322 S HN 0.289 nan 8.310 nan 0.000 0.509 323 R N 2.916 123.504 120.500 0.147 0.000 2.113 323 R HA -0.188 4.149 4.340 -0.006 0.000 0.244 323 R C 2.323 178.707 176.300 0.139 0.000 1.142 323 R CA 2.448 58.630 56.100 0.138 0.000 0.953 323 R CB -1.447 28.914 30.300 0.100 0.000 0.860 323 R HN 0.886 nan 8.270 nan 0.000 0.438 324 A N -0.376 122.525 122.820 0.134 0.000 1.835 324 A HA -0.140 4.176 4.320 -0.006 0.000 0.215 324 A C 2.230 179.897 177.584 0.139 0.000 1.199 324 A CA 1.466 53.571 52.037 0.115 0.000 0.615 324 A CB -1.186 17.877 19.000 0.104 0.000 0.838 324 A HN 0.485 nan 8.150 nan 0.000 0.444 325 F N 0.059 120.047 119.950 0.064 0.000 2.087 325 F HA -0.268 4.256 4.527 -0.006 0.000 0.299 325 F C 1.931 177.782 175.800 0.084 0.000 1.100 325 F CA 1.970 60.014 58.000 0.073 0.000 1.226 325 F CB -0.279 38.774 39.000 0.088 0.000 0.983 325 F HN 0.186 nan 8.300 nan 0.000 0.479 326 L N 0.893 122.328 121.223 0.354 0.000 1.944 326 L HA -0.300 4.036 4.340 -0.006 0.000 0.218 326 L C 2.292 179.211 176.870 0.081 0.000 1.075 326 L CA 2.184 57.183 54.840 0.265 0.000 0.767 326 L CB -1.401 40.828 42.059 0.284 0.000 0.890 326 L HN 0.189 nan 8.230 nan 0.000 0.434 327 D N -0.619 119.820 120.400 0.065 0.000 2.203 327 D HA -0.155 4.481 4.640 -0.006 0.000 0.199 327 D C 1.702 177.975 176.300 -0.044 0.000 0.997 327 D CA 1.627 55.633 54.000 0.010 0.000 0.863 327 D CB -0.084 40.728 40.800 0.020 0.000 0.928 327 D HN 0.485 nan 8.370 nan 0.000 0.458 328 S N -0.108 115.538 115.700 -0.091 0.000 2.942 328 S HA 0.150 4.617 4.470 -0.006 0.000 0.244 328 S C 1.194 175.665 174.600 -0.216 0.000 1.011 328 S CA -0.088 58.018 58.200 -0.157 0.000 1.102 328 S CB 0.369 63.447 63.200 -0.203 0.000 0.812 328 S HN 0.055 nan 8.310 nan 0.000 0.486 329 R N -0.679 119.735 120.500 -0.144 0.000 2.504 329 R HA 0.270 4.606 4.340 -0.006 0.000 0.341 329 R C 1.348 177.605 176.300 -0.073 0.000 0.905 329 R CA 0.581 56.612 56.100 -0.115 0.000 1.133 329 R CB 0.155 30.405 30.300 -0.083 0.000 1.704 329 R HN 0.560 nan 8.270 nan 0.000 0.503 330 G N 1.314 110.070 108.800 -0.073 0.000 2.199 330 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.254 330 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.254 330 G C 0.404 175.230 174.900 -0.123 0.000 0.982 330 G CA 0.243 45.294 45.100 -0.082 0.000 0.632 330 G HN 0.225 nan 8.290 nan 0.000 0.529 331 L N 2.621 123.779 121.223 -0.110 0.000 2.803 331 L HA 0.205 4.541 4.340 -0.006 0.000 0.241 331 L C 2.331 179.129 176.870 -0.120 0.000 1.404 331 L CA 0.707 55.415 54.840 -0.220 0.000 1.211 331 L CB -0.542 41.536 42.059 0.032 0.000 1.585 331 L HN 0.440 nan 8.230 nan 0.000 0.430 332 T N -4.856 109.632 114.554 -0.109 0.000 3.085 332 T HA -0.040 4.306 4.350 -0.006 0.000 0.263 332 T C 1.439 176.130 174.700 -0.015 0.000 1.127 332 T CA 0.405 62.486 62.100 -0.032 0.000 1.103 332 T CB 0.160 69.009 68.868 -0.032 0.000 0.921 332 T HN 0.253 nan 8.240 nan 0.000 0.510 333 E N 0.395 120.540 120.200 -0.093 0.000 2.190 333 E HA 0.112 4.458 4.350 -0.006 0.000 0.191 333 E C -0.234 176.500 176.600 0.225 0.000 0.978 333 E CA 0.214 56.624 56.400 0.016 0.000 0.839 333 E CB -0.195 29.467 29.700 -0.064 0.000 0.787 333 E HN 0.579 nan 8.360 nan 0.000 0.473 334 Y N 2.164 122.584 120.300 0.199 0.000 2.526 334 Y HA 0.031 4.577 4.550 -0.006 0.000 0.330 334 Y C 1.160 177.190 175.900 0.216 0.000 1.156 334 Y CA -0.746 57.510 58.100 0.259 0.000 1.419 334 Y CB -0.207 38.398 38.460 0.243 0.000 1.250 334 Y HN -0.046 nan 8.280 nan 0.000 0.540 335 E N 2.542 122.981 120.200 0.398 0.000 2.404 335 E HA -0.024 4.322 4.350 -0.006 0.000 0.261 335 E C -0.235 176.555 176.600 0.316 0.000 1.074 335 E CA -0.462 56.104 56.400 0.277 0.000 0.917 335 E CB 0.539 30.383 29.700 0.239 0.000 0.965 335 E HN 0.722 nan 8.360 nan 0.000 0.433 336 E N 3.004 123.349 120.200 0.242 0.000 2.481 336 E HA -0.149 4.197 4.350 -0.006 0.000 0.263 336 E C 0.229 176.957 176.600 0.213 0.000 0.992 336 E CA 0.263 56.786 56.400 0.206 0.000 0.938 336 E CB 0.296 30.081 29.700 0.142 0.000 0.933 336 E HN 0.622 nan 8.360 nan 0.000 0.453 337 M N 0.616 120.305 119.600 0.148 0.000 2.970 337 M HA -0.229 4.248 4.480 -0.006 0.000 0.200 337 M C -0.163 176.218 176.300 0.134 0.000 0.608 337 M CA 0.947 56.271 55.300 0.039 0.000 0.764 337 M CB -2.063 30.394 32.600 -0.238 0.000 2.736 337 M HN 0.611 nan 8.290 nan 0.000 0.287 338 D N 2.397 122.980 120.400 0.305 0.000 2.346 338 D HA 0.397 5.033 4.640 -0.006 0.000 0.260 338 D C 1.029 177.377 176.300 0.080 0.000 1.252 338 D CA 0.120 54.291 54.000 0.285 0.000 0.895 338 D CB 0.387 41.421 40.800 0.389 0.000 1.097 338 D HN 0.491 nan 8.370 nan 0.000 0.489 339 L N 3.108 124.320 121.223 -0.019 0.000 2.591 339 L HA 0.270 4.607 4.340 -0.006 0.000 0.228 339 L C 1.550 178.247 176.870 -0.288 0.000 1.133 339 L CA 0.166 54.956 54.840 -0.082 0.000 0.880 339 L CB -0.751 41.226 42.059 -0.136 0.000 1.033 339 L HN 0.635 nan 8.230 nan 0.000 0.450 340 G N 1.052 109.475 108.800 -0.629 0.000 2.660 340 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.247 340 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.247 340 G C -2.623 171.424 174.900 -1.422 0.000 1.328 340 G CA -0.510 43.930 45.100 -1.099 0.000 0.884 340 G HN 0.013 nan 8.290 nan 0.000 0.531 341 P HA 0.338 nan 4.420 nan 0.000 0.226 341 P C 0.898 177.760 177.300 -0.730 0.000 1.783 341 P CA 0.518 62.661 63.100 -1.596 0.000 0.980 341 P CB -0.333 30.286 31.700 -1.802 0.000 1.967 342 V N -1.175 118.411 119.914 -0.545 0.000 3.596 342 V HA 0.114 4.230 4.120 -0.006 0.000 0.288 342 V C 1.499 177.413 176.094 -0.300 0.000 1.021 342 V CA -0.422 61.646 62.300 -0.387 0.000 1.020 342 V CB -0.880 30.756 31.823 -0.311 0.000 1.243 342 V HN 0.131 nan 8.190 nan 0.000 0.433 343 Y N 1.645 121.773 120.300 -0.285 0.000 1.422 343 Y HA -0.388 4.159 4.550 -0.006 0.000 0.102 343 Y C 2.661 177.978 175.900 -0.971 0.000 0.714 343 Y CA 3.072 60.809 58.100 -0.604 0.000 0.455 343 Y CB -1.980 35.916 38.460 -0.941 0.000 0.553 343 Y HN 0.834 nan 8.280 nan 0.000 0.752 344 G N -1.141 107.142 108.800 -0.863 0.000 2.624 344 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.221 344 G HA3 -0.382 3.574 3.960 -0.006 0.000 0.221 344 G C 1.577 176.281 174.900 -0.327 0.000 1.169 344 G CA 1.423 46.069 45.100 -0.757 0.000 0.771 344 G HN 0.465 nan 8.290 nan 0.000 0.598 345 F N 1.403 121.144 119.950 -0.348 0.000 2.091 345 F HA -0.182 4.341 4.527 -0.006 0.000 0.299 345 F C 3.000 178.757 175.800 -0.071 0.000 1.103 345 F CA 2.294 60.185 58.000 -0.180 0.000 1.228 345 F CB -0.086 38.735 39.000 -0.297 0.000 0.984 345 F HN 0.119 nan 8.300 nan 0.000 0.477 346 Q N -0.597 119.344 119.800 0.236 0.000 2.124 346 Q HA -0.204 4.132 4.340 -0.006 0.000 0.202 346 Q C 2.122 178.435 176.000 0.520 0.000 0.977 346 Q CA 1.612 57.639 55.803 0.374 0.000 0.850 346 Q CB -1.008 27.973 28.738 0.405 0.000 0.901 346 Q HN 0.540 nan 8.270 nan 0.000 0.429 347 W N 1.282 122.699 121.300 0.195 0.000 2.355 347 W HA -0.100 4.556 4.660 -0.006 0.000 0.309 347 W C 2.066 178.565 176.519 -0.033 0.000 1.206 347 W CA 0.708 58.138 57.345 0.143 0.000 1.284 347 W CB -0.609 28.895 29.460 0.074 0.000 1.145 347 W HN 0.168 nan 8.180 nan 0.000 0.502 348 R N -1.419 119.093 120.500 0.021 0.000 2.156 348 R HA 0.039 4.375 4.340 -0.006 0.000 0.207 348 R C 0.619 176.539 176.300 -0.634 0.000 1.040 348 R CA 0.928 56.810 56.100 -0.364 0.000 1.013 348 R CB -0.937 28.997 30.300 -0.610 0.000 0.931 348 R HN 0.285 nan 8.270 nan 0.000 0.465 349 H N -0.806 118.142 119.070 -0.202 0.000 2.676 349 H HA 0.161 4.713 4.556 -0.006 0.000 0.238 349 H C -0.707 174.589 175.328 -0.054 0.000 1.276 349 H CA -1.122 54.742 56.048 -0.308 0.000 0.983 349 H CB -0.555 28.625 29.762 -0.970 0.000 2.000 349 H HN -0.052 nan 8.280 nan 0.000 0.584 350 F N 2.085 122.081 119.950 0.077 0.000 2.593 350 F HA 0.229 4.753 4.527 -0.006 0.000 0.393 350 F C 1.425 177.312 175.800 0.145 0.000 1.037 350 F CA 1.971 60.062 58.000 0.152 0.000 1.195 350 F CB 0.270 39.360 39.000 0.150 0.000 1.034 350 F HN 0.582 nan 8.300 nan 0.000 0.552 351 G N 3.438 112.072 108.800 -0.278 0.000 2.317 351 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.227 351 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.227 351 G C 0.498 175.425 174.900 0.045 0.000 1.042 351 G CA -0.059 44.971 45.100 -0.116 0.000 0.623 351 G HN 1.406 nan 8.290 nan 0.000 0.509 352 A N 0.757 123.668 122.820 0.152 0.000 2.547 352 A HA 0.605 4.922 4.320 -0.006 0.000 0.233 352 A C 1.080 178.775 177.584 0.186 0.000 1.067 352 A CA 1.387 53.533 52.037 0.183 0.000 0.763 352 A CB 0.071 19.171 19.000 0.168 0.000 1.007 352 A HN 2.217 nan 8.150 nan 0.000 0.506 353 A N 0.823 123.739 122.820 0.160 0.000 2.363 353 A HA 0.515 4.832 4.320 -0.006 0.000 0.270 353 A C -0.481 177.211 177.584 0.181 0.000 1.121 353 A CA -0.113 51.995 52.037 0.119 0.000 0.800 353 A CB -0.006 19.047 19.000 0.089 0.000 1.052 353 A HN 0.920 nan 8.150 nan 0.000 0.493 354 Y N 1.878 122.119 120.300 -0.097 0.000 2.342 354 Y HA 0.434 4.980 4.550 -0.006 0.000 0.334 354 Y C 1.363 177.249 175.900 -0.024 0.000 1.067 354 Y CA 0.446 58.453 58.100 -0.156 0.000 1.128 354 Y CB 1.836 40.019 38.460 -0.461 0.000 1.200 354 Y HN 0.859 nan 8.280 nan 0.000 0.464 355 T N 0.666 114.953 114.554 -0.446 0.000 3.393 355 T HA 0.336 4.682 4.350 -0.006 0.000 0.231 355 T C -0.280 173.867 174.700 -0.921 0.000 0.983 355 T CA 0.116 61.925 62.100 -0.486 0.000 1.272 355 T CB 0.129 68.824 68.868 -0.289 0.000 1.214 355 T HN 0.528 nan 8.240 nan 0.000 0.368 356 H N 0.449 119.169 119.070 -0.584 0.000 2.961 356 H HA 0.378 4.931 4.556 -0.006 0.000 0.371 356 H C 0.791 175.791 175.328 -0.547 0.000 1.190 356 H CA -0.065 55.667 56.048 -0.528 0.000 1.138 356 H CB 1.719 31.276 29.762 -0.343 0.000 1.816 356 H HN 0.627 nan 8.280 nan 0.000 0.551 357 H N 0.553 119.594 119.070 -0.047 0.000 2.426 357 H HA -0.167 4.385 4.556 -0.006 0.000 0.298 357 H C 0.805 176.143 175.328 0.017 0.000 1.107 357 H CA 2.286 58.415 56.048 0.135 0.000 1.298 357 H CB -0.102 29.705 29.762 0.074 0.000 1.377 357 H HN 0.617 nan 8.280 nan 0.000 0.519 358 D N 0.994 120.950 120.400 -0.740 0.000 2.224 358 D HA 0.043 4.679 4.640 -0.006 0.000 0.205 358 D C 1.367 177.474 176.300 -0.322 0.000 0.965 358 D CA 0.678 54.401 54.000 -0.463 0.000 0.852 358 D CB -0.378 40.059 40.800 -0.606 0.000 0.947 358 D HN 0.688 nan 8.370 nan 0.000 0.494 359 A N 0.307 122.883 122.820 -0.407 0.000 2.482 359 A HA 0.002 4.318 4.320 -0.006 0.000 0.249 359 A C 0.295 177.463 177.584 -0.693 0.000 1.114 359 A CA -0.017 51.695 52.037 -0.541 0.000 0.797 359 A CB -0.210 18.393 19.000 -0.661 0.000 1.067 359 A HN 0.400 nan 8.150 nan 0.000 0.514 360 N N -0.591 117.720 118.700 -0.648 0.000 2.437 360 N HA 0.393 5.130 4.740 -0.006 0.000 0.259 360 N C -0.958 174.156 175.510 -0.661 0.000 0.983 360 N CA -0.337 52.389 53.050 -0.540 0.000 0.937 360 N CB 0.348 38.641 38.487 -0.324 0.000 1.122 360 N HN 0.569 nan 8.380 nan 0.000 0.499 361 Y N 0.872 120.974 120.300 -0.330 0.000 2.467 361 Y HA 0.193 4.740 4.550 -0.006 0.000 0.250 361 Y C -0.123 175.388 175.900 -0.649 0.000 1.155 361 Y CA -0.589 57.184 58.100 -0.546 0.000 1.249 361 Y CB 0.023 37.968 38.460 -0.858 0.000 1.146 361 Y HN 0.481 nan 8.280 nan 0.000 0.524 362 D N 0.397 120.537 120.400 -0.432 0.000 2.583 362 D HA 0.199 4.835 4.640 -0.006 0.000 0.232 362 D C 1.576 177.615 176.300 -0.435 0.000 1.128 362 D CA 1.839 55.429 54.000 -0.684 0.000 0.859 362 D CB 0.630 40.725 40.800 -1.176 0.000 1.169 362 D HN 0.491 nan 8.370 nan 0.000 0.481 363 G N 1.900 110.600 108.800 -0.166 0.000 2.284 363 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.261 363 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.261 363 G C 0.256 175.249 174.900 0.155 0.000 0.997 363 G CA 0.080 45.327 45.100 0.245 0.000 0.621 363 G HN 0.501 nan 8.290 nan 0.000 0.534 364 Q N 0.813 120.657 119.800 0.074 0.000 2.293 364 Q HA 0.525 4.862 4.340 -0.006 0.000 0.251 364 Q C 0.906 177.009 176.000 0.170 0.000 0.930 364 Q CA 0.607 56.462 55.803 0.088 0.000 0.893 364 Q CB 0.981 29.740 28.738 0.035 0.000 1.215 364 Q HN 1.772 nan 8.270 nan 0.000 0.425 365 G N 0.420 109.311 108.800 0.151 0.000 2.880 365 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.617 365 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.617 365 G C -0.538 174.469 174.900 0.177 0.000 1.493 365 G CA -0.570 44.635 45.100 0.175 0.000 0.916 365 G HN 0.458 nan 8.290 nan 0.000 0.553 366 V N 1.260 121.297 119.914 0.205 0.000 2.508 366 V HA 0.313 4.429 4.120 -0.006 0.000 0.281 366 V C 0.527 176.692 176.094 0.118 0.000 1.041 366 V CA 0.422 62.818 62.300 0.160 0.000 1.016 366 V CB 1.600 33.522 31.823 0.165 0.000 0.984 366 V HN 0.767 nan 8.190 nan 0.000 0.478 367 D N 4.245 124.684 120.400 0.065 0.000 2.468 367 D HA 0.200 4.836 4.640 -0.006 0.000 0.218 367 D C 1.100 177.414 176.300 0.025 0.000 1.155 367 D CA -0.044 53.961 54.000 0.008 0.000 0.924 367 D CB 1.079 41.880 40.800 0.002 0.000 1.029 367 D HN 0.598 nan 8.370 nan 0.000 0.515 368 Q N 2.690 122.522 119.800 0.053 0.000 2.050 368 Q HA -0.125 4.211 4.340 -0.006 0.000 0.202 368 Q C 1.709 177.695 176.000 -0.022 0.000 0.980 368 Q CA 0.787 56.620 55.803 0.050 0.000 0.840 368 Q CB 0.343 29.161 28.738 0.133 0.000 0.898 368 Q HN 0.560 nan 8.270 nan 0.000 0.424 369 I N 1.508 122.023 120.570 -0.092 0.000 2.226 369 I HA -0.263 3.903 4.170 -0.006 0.000 0.245 369 I C 2.369 178.417 176.117 -0.115 0.000 1.100 369 I CA 1.489 62.676 61.300 -0.189 0.000 1.374 369 I CB -1.055 36.826 38.000 -0.199 0.000 1.057 369 I HN 0.253 nan 8.210 nan 0.000 0.413 370 K N 1.216 121.581 120.400 -0.058 0.000 2.057 370 K HA -0.159 4.158 4.320 -0.006 0.000 0.207 370 K C 2.213 178.791 176.600 -0.036 0.000 1.049 370 K CA 1.589 57.855 56.287 -0.034 0.000 0.931 370 K CB -0.010 32.492 32.500 0.003 0.000 0.714 370 K HN 0.241 nan 8.250 nan 0.000 0.440 371 A N 1.337 124.143 122.820 -0.023 0.000 1.940 371 A HA -0.146 4.170 4.320 -0.006 0.000 0.219 371 A C 2.075 179.640 177.584 -0.031 0.000 1.176 371 A CA 1.442 53.471 52.037 -0.014 0.000 0.631 371 A CB -0.504 18.500 19.000 0.006 0.000 0.814 371 A HN 0.364 nan 8.150 nan 0.000 0.446 372 I N -0.669 119.871 120.570 -0.050 0.000 2.286 372 I HA -0.182 3.984 4.170 -0.006 0.000 0.245 372 I C 2.347 178.373 176.117 -0.153 0.000 1.104 372 I CA 0.853 62.103 61.300 -0.083 0.000 1.397 372 I CB -0.265 37.682 38.000 -0.088 0.000 1.072 372 I HN 0.157 nan 8.210 nan 0.000 0.417 373 V N 0.745 120.564 119.914 -0.158 0.000 2.252 373 V HA -0.315 3.801 4.120 -0.006 0.000 0.249 373 V C 2.465 178.495 176.094 -0.107 0.000 1.056 373 V CA 2.021 64.229 62.300 -0.153 0.000 1.022 373 V CB -0.619 31.136 31.823 -0.113 0.000 0.641 373 V HN 0.358 nan 8.190 nan 0.000 0.445 374 E N 0.138 120.294 120.200 -0.072 0.000 2.085 374 E HA -0.172 4.175 4.350 -0.006 0.000 0.194 374 E C 2.343 178.911 176.600 -0.052 0.000 0.994 374 E CA 1.936 58.305 56.400 -0.052 0.000 0.801 374 E CB -0.675 29.005 29.700 -0.033 0.000 0.743 374 E HN 0.642 nan 8.360 nan 0.000 0.453 375 T N 0.863 115.385 114.554 -0.053 0.000 2.708 375 T HA -0.115 4.231 4.350 -0.006 0.000 0.266 375 T C 1.555 176.219 174.700 -0.061 0.000 1.037 375 T CA 0.714 62.788 62.100 -0.045 0.000 1.146 375 T CB -0.183 68.668 68.868 -0.028 0.000 0.865 375 T HN 0.027 nan 8.240 nan 0.000 0.435 376 L N 1.057 122.225 121.223 -0.092 0.000 2.079 376 L HA -0.036 4.300 4.340 -0.006 0.000 0.210 376 L C 2.225 179.044 176.870 -0.084 0.000 1.081 376 L CA 1.751 56.527 54.840 -0.106 0.000 0.752 376 L CB -0.863 41.097 42.059 -0.166 0.000 0.896 376 L HN 0.234 nan 8.230 nan 0.000 0.433 377 K N -1.448 118.906 120.400 -0.076 0.000 2.228 377 K HA -0.034 4.282 4.320 -0.006 0.000 0.202 377 K C 1.764 178.335 176.600 -0.049 0.000 1.051 377 K CA 1.419 57.669 56.287 -0.062 0.000 0.960 377 K CB 0.110 32.575 32.500 -0.059 0.000 0.743 377 K HN 0.490 nan 8.250 nan 0.000 0.458 378 T N -3.052 111.476 114.554 -0.044 0.000 2.971 378 T HA 0.111 4.457 4.350 -0.006 0.000 0.252 378 T C 0.264 174.943 174.700 -0.034 0.000 1.022 378 T CA -0.211 61.868 62.100 -0.035 0.000 0.980 378 T CB 0.186 69.037 68.868 -0.029 0.000 1.044 378 T HN -0.050 nan 8.240 nan 0.000 0.501 379 N N 1.205 119.882 118.700 -0.039 0.000 2.976 379 N HA 0.344 5.080 4.740 -0.006 0.000 0.220 379 N C -2.897 172.585 175.510 -0.047 0.000 1.428 379 N CA -1.379 51.648 53.050 -0.038 0.000 0.748 379 N CB 1.512 39.983 38.487 -0.027 0.000 1.484 379 N HN -0.152 nan 8.380 nan 0.000 0.578 380 P HA 0.003 nan 4.420 nan 0.000 0.222 380 P C 0.142 177.377 177.300 -0.108 0.000 1.147 380 P CA 0.924 63.975 63.100 -0.082 0.000 0.790 380 P CB 0.331 31.977 31.700 -0.090 0.000 0.780 381 D N -1.274 119.067 120.400 -0.098 0.000 2.349 381 D HA -0.043 4.593 4.640 -0.006 0.000 0.224 381 D C 0.505 176.770 176.300 -0.059 0.000 1.029 381 D CA 0.395 54.326 54.000 -0.114 0.000 0.879 381 D CB -0.586 40.160 40.800 -0.091 0.000 0.906 381 D HN 0.228 nan 8.370 nan 0.000 0.528 382 D N 1.146 121.526 120.400 -0.034 0.000 2.571 382 D HA -0.111 4.525 4.640 -0.006 0.000 0.231 382 D C 0.485 176.798 176.300 0.021 0.000 1.133 382 D CA 0.314 54.312 54.000 -0.003 0.000 0.862 382 D CB 0.720 41.522 40.800 0.002 0.000 1.179 382 D HN 0.057 nan 8.370 nan 0.000 0.474 383 R N 2.845 123.365 120.500 0.033 0.000 2.552 383 R HA 0.173 4.509 4.340 -0.006 0.000 0.314 383 R C 0.403 176.736 176.300 0.055 0.000 1.041 383 R CA -0.057 56.078 56.100 0.058 0.000 1.076 383 R CB 0.567 30.898 30.300 0.052 0.000 1.290 383 R HN 0.253 nan 8.270 nan 0.000 0.563 384 R N 0.096 120.627 120.500 0.053 0.000 2.642 384 R HA 0.278 4.614 4.340 -0.006 0.000 0.435 384 R C -0.177 176.166 176.300 0.072 0.000 1.046 384 R CA -0.173 55.955 56.100 0.047 0.000 1.103 384 R CB 0.676 30.993 30.300 0.028 0.000 1.425 384 R HN 0.004 nan 8.270 nan 0.000 0.586 385 M N 2.959 122.629 119.600 0.115 0.000 3.422 385 M HA 0.261 4.737 4.480 -0.006 0.000 0.248 385 M C -0.676 175.792 176.300 0.280 0.000 1.433 385 M CA 0.172 55.584 55.300 0.188 0.000 1.592 385 M CB 0.007 32.737 32.600 0.216 0.000 1.078 385 M HN 0.182 nan 8.290 nan 0.000 0.578 386 L N -0.808 120.531 121.223 0.194 0.000 2.393 386 L HA 0.901 5.237 4.340 -0.006 0.000 0.260 386 L C -1.127 175.859 176.870 0.194 0.000 1.002 386 L CA -1.181 53.755 54.840 0.160 0.000 0.818 386 L CB 1.763 43.811 42.059 -0.018 0.000 1.369 386 L HN 0.255 nan 8.230 nan 0.000 0.412 387 F N -0.910 119.016 119.950 -0.041 0.000 2.579 387 F HA 0.943 5.466 4.527 -0.006 0.000 0.324 387 F C -0.222 175.554 175.800 -0.041 0.000 1.058 387 F CA -0.882 57.076 58.000 -0.070 0.000 0.944 387 F CB 1.761 40.670 39.000 -0.151 0.000 1.245 387 F HN 0.706 nan 8.300 nan 0.000 0.477 388 T N -0.027 114.587 114.554 0.101 0.000 2.916 388 T HA 0.678 5.024 4.350 -0.006 0.000 0.305 388 T C -0.339 174.648 174.700 0.479 0.000 1.119 388 T CA -0.031 62.162 62.100 0.155 0.000 1.008 388 T CB 1.565 70.507 68.868 0.123 0.000 1.129 388 T HN 1.171 nan 8.240 nan 0.000 0.480 389 A N 2.796 125.935 122.820 0.531 0.000 2.431 389 A HA 0.294 4.610 4.320 -0.006 0.000 0.239 389 A C 0.396 178.197 177.584 0.360 0.000 1.230 389 A CA -0.541 51.812 52.037 0.526 0.000 0.928 389 A CB 0.109 19.427 19.000 0.529 0.000 1.006 389 A HN 0.789 nan 8.150 nan 0.000 0.520 390 W N 2.432 123.875 121.300 0.238 0.000 2.247 390 W HA 0.284 4.940 4.660 -0.006 0.000 0.394 390 W C -0.803 175.854 176.519 0.230 0.000 0.939 390 W CA -0.475 56.967 57.345 0.162 0.000 1.548 390 W CB 0.220 29.746 29.460 0.111 0.000 1.610 390 W HN 0.254 nan 8.180 nan 0.000 0.336 391 N N 6.770 125.405 118.700 -0.107 0.000 2.609 391 N HA 0.193 4.929 4.740 -0.006 0.000 0.234 391 N C -1.843 173.493 175.510 -0.290 0.000 1.001 391 N CA -1.961 51.033 53.050 -0.094 0.000 0.926 391 N CB 1.581 39.839 38.487 -0.382 0.000 1.130 391 N HN 0.061 nan 8.380 nan 0.000 0.510 392 P HA -0.117 nan 4.420 nan 0.000 0.216 392 P C 1.132 178.345 177.300 -0.145 0.000 1.154 392 P CA 1.274 64.276 63.100 -0.163 0.000 0.865 392 P CB 0.427 32.146 31.700 0.031 0.000 0.789 393 S N -0.789 114.846 115.700 -0.109 0.000 2.382 393 S HA -0.122 4.345 4.470 -0.006 0.000 0.228 393 S C 1.912 176.422 174.600 -0.151 0.000 1.027 393 S CA 1.471 59.608 58.200 -0.105 0.000 0.991 393 S CB -0.828 62.321 63.200 -0.084 0.000 0.823 393 S HN 0.182 nan 8.310 nan 0.000 0.469 394 A N 0.209 122.895 122.820 -0.223 0.000 2.275 394 A HA 0.327 4.644 4.320 -0.006 0.000 0.212 394 A C 1.682 179.113 177.584 -0.256 0.000 1.201 394 A CA -0.011 51.877 52.037 -0.247 0.000 0.843 394 A CB -0.235 18.572 19.000 -0.321 0.000 0.873 394 A HN 0.302 nan 8.150 nan 0.000 0.492 395 L N 0.548 121.604 121.223 -0.278 0.000 1.971 395 L HA -0.116 4.220 4.340 -0.006 0.000 0.215 395 L C -0.471 176.293 176.870 -0.177 0.000 1.072 395 L CA 2.542 57.206 54.840 -0.293 0.000 0.758 395 L CB -1.506 40.345 42.059 -0.347 0.000 0.889 395 L HN 0.182 nan 8.230 nan 0.000 0.433 396 P HA -0.162 nan 4.420 nan 0.000 0.216 396 P C 1.184 178.453 177.300 -0.052 0.000 1.150 396 P CA 1.193 64.247 63.100 -0.078 0.000 0.843 396 P CB -0.048 31.611 31.700 -0.069 0.000 0.787 397 R N -1.418 119.045 120.500 -0.062 0.000 2.316 397 R HA 0.116 4.453 4.340 -0.006 0.000 0.202 397 R C 0.991 177.323 176.300 0.054 0.000 1.029 397 R CA 0.446 56.557 56.100 0.017 0.000 1.018 397 R CB -0.981 29.316 30.300 -0.006 0.000 0.888 397 R HN 0.377 nan 8.270 nan 0.000 0.471 398 M N -0.368 119.199 119.600 -0.055 0.000 2.216 398 M HA 0.233 4.709 4.480 -0.006 0.000 0.356 398 M C 1.308 177.652 176.300 0.074 0.000 1.205 398 M CA -0.259 54.998 55.300 -0.071 0.000 1.122 398 M CB 1.686 34.185 32.600 -0.168 0.000 1.571 398 M HN -0.042 nan 8.290 nan 0.000 0.464 399 A N 3.615 126.516 122.820 0.134 0.000 2.024 399 A HA 0.063 4.379 4.320 -0.006 0.000 0.220 399 A C 0.518 178.330 177.584 0.380 0.000 1.164 399 A CA 1.411 53.636 52.037 0.313 0.000 0.643 399 A CB 0.027 19.210 19.000 0.305 0.000 0.806 399 A HN 0.674 nan 8.150 nan 0.000 0.451 400 L N -1.933 119.427 121.223 0.228 0.000 2.666 400 L HA 0.416 4.753 4.340 -0.006 0.000 0.259 400 L C -2.919 173.989 176.870 0.064 0.000 0.919 400 L CA -1.370 53.602 54.840 0.220 0.000 0.927 400 L CB 1.950 44.189 42.059 0.301 0.000 1.423 400 L HN -0.147 nan 8.230 nan 0.000 0.426 401 P HA 0.253 nan 4.420 nan 0.000 0.271 401 P C -2.656 174.626 177.300 -0.029 0.000 1.233 401 P CA -0.790 62.253 63.100 -0.095 0.000 0.789 401 P CB -0.043 31.605 31.700 -0.086 0.000 0.951 402 P HA 0.033 nan 4.420 nan 0.000 0.271 402 P C 0.003 177.460 177.300 0.262 0.000 1.216 402 P CA 0.102 63.093 63.100 -0.182 0.000 0.771 402 P CB 0.650 32.246 31.700 -0.173 0.000 0.864 403 C N 1.875 121.381 119.300 0.343 0.000 2.522 403 C HA -0.020 4.436 4.460 -0.006 0.000 0.280 403 C C 1.327 176.530 174.990 0.355 0.000 1.303 403 C CA 0.702 59.934 59.018 0.358 0.000 1.709 403 C CB -1.702 26.269 27.740 0.385 0.000 2.071 403 C HN 0.710 nan 8.230 nan 0.000 0.492 404 H N 0.767 120.122 119.070 0.476 0.000 2.818 404 H HA 0.492 5.045 4.556 -0.006 0.000 0.269 404 H C 0.631 176.231 175.328 0.455 0.000 1.277 404 H CA -0.488 55.751 56.048 0.318 0.000 1.290 404 H CB -0.161 29.739 29.762 0.229 0.000 1.479 404 H HN 0.399 nan 8.280 nan 0.000 0.507 405 L N 0.680 122.123 121.223 0.368 0.000 2.375 405 L HA 0.322 4.659 4.340 -0.006 0.000 0.215 405 L C -0.150 176.861 176.870 0.235 0.000 1.108 405 L CA 0.209 55.277 54.840 0.380 0.000 0.830 405 L CB 0.334 42.654 42.059 0.434 0.000 0.959 405 L HN 0.431 nan 8.230 nan 0.000 0.457 406 L N 0.533 121.814 121.223 0.096 0.000 2.434 406 L HA 0.920 5.256 4.340 -0.006 0.000 0.260 406 L C -1.438 175.233 176.870 -0.332 0.000 0.983 406 L CA -0.585 54.169 54.840 -0.145 0.000 0.820 406 L CB 2.118 44.105 42.059 -0.119 0.000 1.361 406 L HN 0.053 nan 8.230 nan 0.000 0.410 407 A N 3.798 126.228 122.820 -0.650 0.000 2.465 407 A HA 0.666 4.982 4.320 -0.006 0.000 0.292 407 A C -1.571 175.678 177.584 -0.558 0.000 1.041 407 A CA -0.455 51.192 52.037 -0.651 0.000 0.718 407 A CB 1.447 20.000 19.000 -0.744 0.000 1.266 407 A HN 0.758 nan 8.150 nan 0.000 0.403 408 Q N 2.021 121.578 119.800 -0.405 0.000 2.345 408 Q HA 0.787 5.123 4.340 -0.006 0.000 0.268 408 Q C -1.725 174.064 176.000 -0.352 0.000 1.054 408 Q CA -0.528 55.118 55.803 -0.261 0.000 0.835 408 Q CB 1.331 30.005 28.738 -0.108 0.000 1.339 408 Q HN 0.597 nan 8.270 nan 0.000 0.447 409 F N 1.767 121.781 119.950 0.106 0.000 2.497 409 F HA 0.595 5.118 4.527 -0.006 0.000 0.331 409 F C -0.724 175.185 175.800 0.182 0.000 1.060 409 F CA -0.613 57.465 58.000 0.129 0.000 0.989 409 F CB 1.479 40.540 39.000 0.101 0.000 1.245 409 F HN 0.566 nan 8.300 nan 0.000 0.486 410 Y N 0.487 120.939 120.300 0.253 0.000 2.521 410 Y HA 0.632 5.178 4.550 -0.006 0.000 0.332 410 Y C -2.055 173.915 175.900 0.117 0.000 1.121 410 Y CA -1.058 57.122 58.100 0.132 0.000 1.037 410 Y CB 1.336 39.842 38.460 0.078 0.000 1.330 410 Y HN 0.351 nan 8.280 nan 0.000 0.452 411 V N 4.048 123.739 119.914 -0.371 0.000 2.680 411 V HA 0.787 4.904 4.120 -0.006 0.000 0.309 411 V C -0.853 175.020 176.094 -0.368 0.000 1.052 411 V CA -0.651 61.522 62.300 -0.211 0.000 0.908 411 V CB 1.777 33.517 31.823 -0.137 0.000 1.001 411 V HN 0.712 nan 8.190 nan 0.000 0.431 412 S N 3.687 119.339 115.700 -0.080 0.000 2.652 412 S HA 0.416 4.882 4.470 -0.006 0.000 0.273 412 S C -0.248 174.369 174.600 0.029 0.000 1.172 412 S CA -0.545 57.648 58.200 -0.012 0.000 1.009 412 S CB 0.503 63.822 63.200 0.200 0.000 1.094 412 S HN 0.863 nan 8.310 nan 0.000 0.471 413 N N 2.979 121.682 118.700 0.005 0.000 2.738 413 N HA -0.174 4.562 4.740 -0.006 0.000 0.249 413 N C 0.770 176.287 175.510 0.012 0.000 1.047 413 N CA 1.425 54.482 53.050 0.013 0.000 0.707 413 N CB -1.473 37.031 38.487 0.029 0.000 0.937 413 N HN 1.705 nan 8.380 nan 0.000 0.545 414 G N -0.398 108.399 108.800 -0.003 0.000 2.203 414 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.263 414 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.263 414 G C -0.217 174.691 174.900 0.012 0.000 1.012 414 G CA 0.898 45.996 45.100 -0.003 0.000 0.749 414 G HN 0.640 nan 8.290 nan 0.000 0.512 415 E N -0.737 119.481 120.200 0.030 0.000 2.176 415 E HA 0.526 4.872 4.350 -0.006 0.000 0.267 415 E C -0.472 176.178 176.600 0.083 0.000 0.893 415 E CA -1.085 55.349 56.400 0.057 0.000 0.761 415 E CB 2.056 31.800 29.700 0.074 0.000 1.133 415 E HN 0.123 nan 8.360 nan 0.000 0.409 416 L N 2.301 123.577 121.223 0.087 0.000 2.305 416 L HA 0.299 4.635 4.340 -0.006 0.000 0.281 416 L C -0.610 176.381 176.870 0.202 0.000 1.085 416 L CA 0.354 55.275 54.840 0.135 0.000 0.813 416 L CB 1.249 43.364 42.059 0.094 0.000 1.157 416 L HN 0.340 nan 8.230 nan 0.000 0.436 417 S N 3.488 119.357 115.700 0.281 0.000 2.536 417 S HA 0.640 5.106 4.470 -0.006 0.000 0.298 417 S C -1.383 173.369 174.600 0.254 0.000 1.083 417 S CA -0.571 57.774 58.200 0.241 0.000 0.995 417 S CB 1.449 64.781 63.200 0.221 0.000 1.058 417 S HN 0.821 nan 8.310 nan 0.000 0.488 418 C N 4.686 124.059 119.300 0.122 0.000 2.482 418 C HA 0.796 5.253 4.460 -0.006 0.000 0.317 418 C C -0.555 174.374 174.990 -0.101 0.000 1.197 418 C CA -0.692 58.287 59.018 -0.066 0.000 1.432 418 C CB 0.389 28.103 27.740 -0.043 0.000 2.062 418 C HN 0.959 nan 8.230 nan 0.000 0.471 419 M N 6.233 125.720 119.600 -0.189 0.000 2.268 419 M HA 0.736 5.212 4.480 -0.006 0.000 0.344 419 M C -1.242 174.917 176.300 -0.235 0.000 1.106 419 M CA -0.345 54.862 55.300 -0.155 0.000 1.010 419 M CB 1.382 33.909 32.600 -0.121 0.000 1.649 419 M HN 0.732 nan 8.290 nan 0.000 0.443 420 L N 5.763 126.840 121.223 -0.242 0.000 2.329 420 L HA 0.559 4.895 4.340 -0.006 0.000 0.279 420 L C -2.203 174.551 176.870 -0.192 0.000 1.014 420 L CA -0.312 54.289 54.840 -0.399 0.000 0.814 420 L CB 1.567 43.169 42.059 -0.761 0.000 1.257 420 L HN 0.761 nan 8.230 nan 0.000 0.424 421 Y N 4.089 124.241 120.300 -0.248 0.000 2.388 421 Y HA 0.488 5.034 4.550 -0.006 0.000 0.328 421 Y C -0.622 175.247 175.900 -0.052 0.000 0.963 421 Y CA -0.280 57.744 58.100 -0.128 0.000 1.240 421 Y CB 1.018 39.393 38.460 -0.140 0.000 1.118 421 Y HN 0.732 nan 8.280 nan 0.000 0.484 422 Q N 6.223 125.779 119.800 -0.407 0.000 2.333 422 Q HA 0.283 4.620 4.340 -0.006 0.000 0.265 422 Q C 0.821 176.648 176.000 -0.289 0.000 0.989 422 Q CA -0.678 55.048 55.803 -0.127 0.000 0.842 422 Q CB 1.051 29.838 28.738 0.081 0.000 1.262 422 Q HN 0.962 nan 8.270 nan 0.000 0.451 423 R N 1.301 121.789 120.500 -0.020 0.000 2.115 423 R HA 0.092 4.428 4.340 -0.006 0.000 0.226 423 R C 0.372 176.727 176.300 0.092 0.000 1.100 423 R CA 0.643 56.778 56.100 0.058 0.000 0.980 423 R CB 0.256 30.633 30.300 0.129 0.000 0.875 423 R HN 0.293 nan 8.270 nan 0.000 0.445 424 S N 0.017 115.794 115.700 0.129 0.000 2.672 424 S HA 0.482 4.948 4.470 -0.006 0.000 0.291 424 S C -1.330 173.331 174.600 0.101 0.000 1.145 424 S CA -0.893 57.412 58.200 0.176 0.000 1.013 424 S CB 1.432 64.802 63.200 0.283 0.000 1.017 424 S HN 0.362 nan 8.310 nan 0.000 0.487 425 C N 3.754 122.994 119.300 -0.101 0.000 2.364 425 C HA 0.550 5.006 4.460 -0.006 0.000 0.324 425 C C -0.346 174.325 174.990 -0.531 0.000 1.234 425 C CA -1.083 57.833 59.018 -0.170 0.000 1.417 425 C CB 0.559 28.220 27.740 -0.131 0.000 2.101 425 C HN 0.894 nan 8.230 nan 0.000 0.466 426 D N 3.775 124.048 120.400 -0.212 0.000 2.468 426 D HA 0.190 4.827 4.640 -0.006 0.000 0.218 426 D C 1.246 177.584 176.300 0.064 0.000 1.155 426 D CA -0.404 53.539 54.000 -0.095 0.000 0.924 426 D CB 0.531 41.517 40.800 0.312 0.000 1.029 426 D HN 0.359 nan 8.370 nan 0.000 0.515 427 M N 2.402 121.997 119.600 -0.008 0.000 2.195 427 M HA -0.061 4.415 4.480 -0.006 0.000 0.260 427 M C 1.985 178.431 176.300 0.243 0.000 1.066 427 M CA 1.173 56.537 55.300 0.108 0.000 1.089 427 M CB -1.417 31.146 32.600 -0.062 0.000 1.377 427 M HN 0.498 nan 8.290 nan 0.000 0.411 428 G N -0.107 108.850 108.800 0.263 0.000 2.511 428 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.216 428 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.216 428 G C 1.629 176.614 174.900 0.143 0.000 1.218 428 G CA 0.901 46.122 45.100 0.201 0.000 0.788 428 G HN 0.451 nan 8.290 nan 0.000 0.560 429 L N -0.890 120.452 121.223 0.199 0.000 2.663 429 L HA 0.318 4.654 4.340 -0.006 0.000 0.218 429 L C 2.959 179.936 176.870 0.179 0.000 1.043 429 L CA 0.654 55.583 54.840 0.148 0.000 0.876 429 L CB -0.231 41.885 42.059 0.096 0.000 1.263 429 L HN 0.288 nan 8.230 nan 0.000 0.486 430 G N 0.313 109.227 108.800 0.191 0.000 2.587 430 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.217 430 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.217 430 G C 1.529 176.590 174.900 0.267 0.000 1.240 430 G CA 1.315 46.541 45.100 0.209 0.000 0.794 430 G HN 0.079 nan 8.290 nan 0.000 0.580 431 V N 2.478 122.539 119.914 0.244 0.000 2.252 431 V HA -0.225 3.892 4.120 -0.006 0.000 0.255 431 V C 0.555 176.760 176.094 0.185 0.000 1.071 431 V CA 2.824 65.283 62.300 0.265 0.000 1.050 431 V CB -1.309 30.700 31.823 0.309 0.000 0.654 431 V HN 0.341 nan 8.190 nan 0.000 0.448 432 P HA -0.161 nan 4.420 nan 0.000 0.215 432 P C 1.680 178.996 177.300 0.026 0.000 1.153 432 P CA 1.422 64.466 63.100 -0.093 0.000 0.853 432 P CB -0.135 31.481 31.700 -0.140 0.000 0.788 433 F N 1.114 121.069 119.950 0.007 0.000 2.025 433 F HA -0.261 4.263 4.527 -0.006 0.000 0.297 433 F C 2.007 177.814 175.800 0.013 0.000 1.132 433 F CA 1.800 59.817 58.000 0.028 0.000 1.191 433 F CB -1.048 37.989 39.000 0.062 0.000 0.963 433 F HN -0.140 nan 8.300 nan 0.000 0.481 434 N N 0.835 119.667 118.700 0.221 0.000 2.132 434 N HA -0.244 4.493 4.740 -0.006 0.000 0.191 434 N C 2.004 177.488 175.510 -0.044 0.000 1.015 434 N CA 2.110 55.218 53.050 0.097 0.000 0.864 434 N CB -0.645 37.928 38.487 0.144 0.000 1.006 434 N HN 0.410 nan 8.380 nan 0.000 0.430 435 I N 0.880 121.396 120.570 -0.091 0.000 2.394 435 I HA -0.186 3.980 4.170 -0.006 0.000 0.251 435 I C 2.327 178.289 176.117 -0.258 0.000 1.136 435 I CA 0.800 61.959 61.300 -0.236 0.000 1.425 435 I CB -0.217 37.534 38.000 -0.415 0.000 1.079 435 I HN 0.067 nan 8.210 nan 0.000 0.425 436 A N 0.221 122.899 122.820 -0.237 0.000 1.898 436 A HA -0.113 4.203 4.320 -0.006 0.000 0.214 436 A C 2.486 179.992 177.584 -0.130 0.000 1.183 436 A CA 1.588 53.513 52.037 -0.188 0.000 0.622 436 A CB -0.573 18.329 19.000 -0.163 0.000 0.824 436 A HN 0.349 nan 8.150 nan 0.000 0.444 437 S N -0.747 114.820 115.700 -0.222 0.000 2.359 437 S HA -0.218 4.248 4.470 -0.006 0.000 0.223 437 S C 1.762 176.255 174.600 -0.178 0.000 1.039 437 S CA 1.853 59.921 58.200 -0.221 0.000 1.042 437 S CB -0.682 62.409 63.200 -0.182 0.000 0.915 437 S HN 0.677 nan 8.310 nan 0.000 0.439 438 Y N 1.357 121.583 120.300 -0.124 0.000 2.516 438 Y HA 0.135 4.681 4.550 -0.006 0.000 0.291 438 Y C 2.484 178.358 175.900 -0.043 0.000 1.131 438 Y CA 0.363 58.420 58.100 -0.072 0.000 1.281 438 Y CB -0.383 37.991 38.460 -0.143 0.000 1.013 438 Y HN 0.285 nan 8.280 nan 0.000 0.554 439 A N -0.187 122.648 122.820 0.024 0.000 1.929 439 A HA -0.137 4.179 4.320 -0.006 0.000 0.216 439 A C 2.062 179.669 177.584 0.039 0.000 1.176 439 A CA 1.346 53.380 52.037 -0.004 0.000 0.628 439 A CB -0.810 18.117 19.000 -0.122 0.000 0.816 439 A HN 0.429 nan 8.150 nan 0.000 0.444 440 L N -0.478 120.779 121.223 0.057 0.000 2.093 440 L HA -0.023 4.314 4.340 -0.006 0.000 0.208 440 L C 2.141 179.047 176.870 0.060 0.000 1.085 440 L CA 1.697 56.602 54.840 0.109 0.000 0.755 440 L CB -0.525 41.595 42.059 0.103 0.000 0.904 440 L HN 0.404 nan 8.230 nan 0.000 0.435 441 L N -1.135 120.092 121.223 0.008 0.000 2.083 441 L HA -0.198 4.138 4.340 -0.006 0.000 0.209 441 L C 2.214 179.143 176.870 0.099 0.000 1.083 441 L CA 1.840 56.687 54.840 0.012 0.000 0.752 441 L CB -0.412 41.590 42.059 -0.094 0.000 0.899 441 L HN 0.344 nan 8.230 nan 0.000 0.433 442 T N 0.168 114.812 114.554 0.151 0.000 2.777 442 T HA -0.144 4.202 4.350 -0.006 0.000 0.266 442 T C 1.843 176.614 174.700 0.117 0.000 1.040 442 T CA 1.535 63.763 62.100 0.213 0.000 1.141 442 T CB -0.168 68.822 68.868 0.204 0.000 0.868 442 T HN 0.252 nan 8.240 nan 0.000 0.444 443 I N 0.756 121.382 120.570 0.093 0.000 2.142 443 I HA -0.159 4.007 4.170 -0.006 0.000 0.240 443 I C 2.330 178.460 176.117 0.022 0.000 1.078 443 I CA 1.259 62.611 61.300 0.086 0.000 1.343 443 I CB -0.428 37.662 38.000 0.150 0.000 1.046 443 I HN 0.194 nan 8.210 nan 0.000 0.405 444 L N 0.266 121.483 121.223 -0.009 0.000 1.989 444 L HA -0.252 4.084 4.340 -0.006 0.000 0.211 444 L C 2.564 179.343 176.870 -0.153 0.000 1.071 444 L CA 1.282 56.034 54.840 -0.148 0.000 0.749 444 L CB -0.574 41.394 42.059 -0.151 0.000 0.890 444 L HN 0.260 nan 8.230 nan 0.000 0.431 445 I N 0.108 120.614 120.570 -0.107 0.000 2.454 445 I HA -0.240 3.926 4.170 -0.006 0.000 0.254 445 I C 2.743 178.761 176.117 -0.164 0.000 1.156 445 I CA 1.466 62.664 61.300 -0.170 0.000 1.433 445 I CB -1.527 36.322 38.000 -0.252 0.000 1.082 445 I HN 0.203 nan 8.210 nan 0.000 0.432 446 A N 0.980 123.742 122.820 -0.097 0.000 1.854 446 A HA -0.179 4.137 4.320 -0.006 0.000 0.214 446 A C 2.307 179.838 177.584 -0.089 0.000 1.192 446 A CA 1.189 53.182 52.037 -0.074 0.000 0.611 446 A CB -0.514 18.477 19.000 -0.014 0.000 0.832 446 A HN 0.288 nan 8.150 nan 0.000 0.442 447 K N -0.261 120.076 120.400 -0.106 0.000 2.286 447 K HA -0.099 4.217 4.320 -0.006 0.000 0.203 447 K C 1.690 178.213 176.600 -0.128 0.000 1.045 447 K CA 1.008 57.215 56.287 -0.134 0.000 0.935 447 K CB -0.237 32.119 32.500 -0.241 0.000 0.737 447 K HN 0.472 nan 8.250 nan 0.000 0.460 448 A N 0.506 123.247 122.820 -0.132 0.000 2.267 448 A HA 0.003 4.319 4.320 -0.006 0.000 0.213 448 A C 1.407 178.929 177.584 -0.104 0.000 1.192 448 A CA 0.770 52.740 52.037 -0.112 0.000 0.851 448 A CB 0.146 19.076 19.000 -0.116 0.000 0.881 448 A HN 0.304 nan 8.150 nan 0.000 0.494 449 T N -5.422 109.068 114.554 -0.107 0.000 3.337 449 T HA 0.441 4.787 4.350 -0.006 0.000 0.299 449 T C 1.050 175.704 174.700 -0.078 0.000 0.998 449 T CA 0.762 62.801 62.100 -0.100 0.000 0.948 449 T CB -0.046 68.743 68.868 -0.132 0.000 1.170 449 T HN 1.513 nan 8.240 nan 0.000 0.508 450 G N 1.610 110.370 108.800 -0.067 0.000 2.203 450 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.263 450 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.263 450 G C -0.155 174.721 174.900 -0.041 0.000 1.012 450 G CA 0.548 45.618 45.100 -0.050 0.000 0.749 450 G HN 0.684 nan 8.290 nan 0.000 0.512 451 L N -1.014 120.183 121.223 -0.043 0.000 2.319 451 L HA 0.701 5.038 4.340 -0.006 0.000 0.267 451 L C 0.877 177.742 176.870 -0.008 0.000 1.011 451 L CA -1.300 53.524 54.840 -0.026 0.000 0.818 451 L CB 1.445 43.484 42.059 -0.034 0.000 1.316 451 L HN 0.031 nan 8.230 nan 0.000 0.432 452 R N 1.216 121.723 120.500 0.011 0.000 2.428 452 R HA 0.405 4.741 4.340 -0.006 0.000 0.294 452 R C -2.485 173.841 176.300 0.045 0.000 1.000 452 R CA -1.863 54.254 56.100 0.028 0.000 0.960 452 R CB 0.917 31.236 30.300 0.032 0.000 1.076 452 R HN 0.236 nan 8.270 nan 0.000 0.475 453 P HA 0.001 nan 4.420 nan 0.000 0.267 453 P C -0.139 177.207 177.300 0.077 0.000 1.205 453 P CA 0.244 63.388 63.100 0.074 0.000 0.765 453 P CB 1.053 32.797 31.700 0.075 0.000 0.828 454 G N 2.674 111.530 108.800 0.095 0.000 2.754 454 G HA2 0.192 4.148 3.960 -0.006 0.000 0.210 454 G HA3 0.192 4.148 3.960 -0.006 0.000 0.210 454 G C -0.454 174.500 174.900 0.089 0.000 2.092 454 G CA -0.003 45.152 45.100 0.092 0.000 0.766 454 G HN 0.454 nan 8.290 nan 0.000 0.745 455 E N -0.678 119.580 120.200 0.096 0.000 2.263 455 E HA 0.568 4.914 4.350 -0.006 0.000 0.264 455 E C -1.411 175.250 176.600 0.101 0.000 0.923 455 E CA -0.618 55.834 56.400 0.087 0.000 0.802 455 E CB 2.745 32.474 29.700 0.049 0.000 1.228 455 E HN 0.126 nan 8.360 nan 0.000 0.417 456 L N 3.019 124.319 121.223 0.128 0.000 2.316 456 L HA 0.432 4.768 4.340 -0.006 0.000 0.280 456 L C -1.469 175.495 176.870 0.156 0.000 1.006 456 L CA -0.755 54.172 54.840 0.146 0.000 0.836 456 L CB 1.257 43.427 42.059 0.185 0.000 1.221 456 L HN 0.323 nan 8.230 nan 0.000 0.418 457 V N 4.610 124.562 119.914 0.063 0.000 2.370 457 V HA 0.302 4.419 4.120 -0.006 0.000 0.279 457 V C -0.267 175.865 176.094 0.064 0.000 1.029 457 V CA -0.505 61.815 62.300 0.034 0.000 0.870 457 V CB 1.409 33.210 31.823 -0.036 0.000 0.984 457 V HN 0.676 nan 8.190 nan 0.000 0.451 458 H N 2.922 121.990 119.070 -0.004 0.000 2.504 458 H HA 0.488 5.041 4.556 -0.006 0.000 0.322 458 H C -0.552 174.714 175.328 -0.103 0.000 1.055 458 H CA -0.483 55.543 56.048 -0.036 0.000 1.231 458 H CB 1.116 30.944 29.762 0.109 0.000 1.417 458 H HN 0.662 nan 8.280 nan 0.000 0.472 459 T N 6.807 121.410 114.554 0.082 0.000 2.779 459 T HA 0.266 4.612 4.350 -0.006 0.000 0.280 459 T C -0.519 174.007 174.700 -0.290 0.000 0.987 459 T CA -0.809 61.205 62.100 -0.143 0.000 0.966 459 T CB 0.622 69.405 68.868 -0.141 0.000 0.933 459 T HN 0.310 nan 8.240 nan 0.000 0.442 460 L N 2.349 123.346 121.223 -0.377 0.000 2.331 460 L HA 0.636 4.972 4.340 -0.006 0.000 0.275 460 L C 1.181 177.757 176.870 -0.490 0.000 1.022 460 L CA -0.331 54.264 54.840 -0.409 0.000 0.812 460 L CB 1.121 42.965 42.059 -0.358 0.000 1.257 460 L HN 0.824 nan 8.230 nan 0.000 0.435 461 G N 0.673 109.203 108.800 -0.449 0.000 2.571 461 G HA2 -0.041 3.915 3.960 -0.006 0.000 0.225 461 G HA3 -0.041 3.915 3.960 -0.006 0.000 0.225 461 G C -0.111 174.640 174.900 -0.248 0.000 1.731 461 G CA 0.143 44.956 45.100 -0.479 0.000 0.858 461 G HN 0.594 nan 8.290 nan 0.000 0.611 462 D N 1.849 122.320 120.400 0.117 0.000 2.468 462 D HA 0.487 5.123 4.640 -0.006 0.000 0.218 462 D C -0.052 176.287 176.300 0.066 0.000 1.155 462 D CA -0.363 53.790 54.000 0.254 0.000 0.924 462 D CB 0.583 41.568 40.800 0.308 0.000 1.029 462 D HN 0.238 nan 8.370 nan 0.000 0.515 463 A N 5.423 128.222 122.820 -0.035 0.000 2.302 463 A HA 0.414 4.731 4.320 -0.006 0.000 0.295 463 A C 0.029 177.550 177.584 -0.106 0.000 1.235 463 A CA -0.487 51.455 52.037 -0.157 0.000 0.876 463 A CB 0.200 19.104 19.000 -0.160 0.000 1.133 463 A HN 0.733 nan 8.150 nan 0.000 0.533 464 H N -0.290 118.732 119.070 -0.079 0.000 2.855 464 H HA 0.816 5.368 4.556 -0.006 0.000 0.363 464 H C -1.685 173.553 175.328 -0.150 0.000 1.185 464 H CA -1.267 54.696 56.048 -0.142 0.000 1.174 464 H CB 1.571 31.195 29.762 -0.231 0.000 1.857 464 H HN 0.302 nan 8.280 nan 0.000 0.565 465 V N 1.892 121.810 119.914 0.006 0.000 2.623 465 V HA 0.144 4.260 4.120 -0.006 0.000 0.304 465 V C -0.991 175.078 176.094 -0.040 0.000 1.054 465 V CA -0.808 61.512 62.300 0.034 0.000 0.882 465 V CB 1.253 33.101 31.823 0.042 0.000 1.002 465 V HN 0.649 nan 8.190 nan 0.000 0.424 466 Y N 1.922 122.262 120.300 0.066 0.000 2.457 466 Y HA 0.076 4.623 4.550 -0.006 0.000 0.341 466 Y C 1.949 177.804 175.900 -0.076 0.000 1.240 466 Y CA 0.553 58.595 58.100 -0.097 0.000 1.437 466 Y CB 0.918 39.186 38.460 -0.321 0.000 1.328 466 Y HN 0.695 nan 8.280 nan 0.000 0.588 467 S N 0.523 116.270 115.700 0.080 0.000 2.402 467 S HA -0.170 4.296 4.470 -0.006 0.000 0.229 467 S C 1.241 175.879 174.600 0.063 0.000 1.021 467 S CA 0.989 59.222 58.200 0.054 0.000 0.974 467 S CB -0.197 63.026 63.200 0.039 0.000 0.800 467 S HN 0.656 nan 8.310 nan 0.000 0.484 468 N N 1.149 119.859 118.700 0.016 0.000 2.627 468 N HA -0.011 4.725 4.740 -0.006 0.000 0.196 468 N C 0.349 175.936 175.510 0.129 0.000 1.268 468 N CA 0.582 53.629 53.050 -0.006 0.000 0.904 468 N CB -0.179 38.233 38.487 -0.125 0.000 1.016 468 N HN 0.660 nan 8.380 nan 0.000 0.448 469 H N -2.344 116.791 119.070 0.108 0.000 3.398 469 H HA 0.187 4.739 4.556 -0.006 0.000 0.260 469 H C 1.365 176.731 175.328 0.064 0.000 1.189 469 H CA -0.211 55.894 56.048 0.095 0.000 1.145 469 H CB 0.957 30.805 29.762 0.143 0.000 1.599 469 H HN -0.068 nan 8.280 nan 0.000 0.615 470 V N 1.133 121.144 119.914 0.162 0.000 2.307 470 V HA -0.215 3.901 4.120 -0.006 0.000 0.245 470 V C 2.146 178.281 176.094 0.068 0.000 1.045 470 V CA 1.699 64.054 62.300 0.091 0.000 1.024 470 V CB -0.160 31.700 31.823 0.060 0.000 0.651 470 V HN 0.426 nan 8.190 nan 0.000 0.449 471 E N 0.480 120.722 120.200 0.069 0.000 2.007 471 E HA -0.157 4.189 4.350 -0.006 0.000 0.194 471 E C 0.272 176.897 176.600 0.041 0.000 0.999 471 E CA 1.900 58.329 56.400 0.047 0.000 0.811 471 E CB -2.114 27.614 29.700 0.046 0.000 0.762 471 E HN 0.499 nan 8.360 nan 0.000 0.450 472 P HA -0.136 nan 4.420 nan 0.000 0.214 472 P C 1.644 178.954 177.300 0.016 0.000 1.163 472 P CA 1.324 64.441 63.100 0.028 0.000 0.889 472 P CB -0.248 31.467 31.700 0.025 0.000 0.790 473 C N -0.439 118.879 119.300 0.029 0.000 2.425 473 C HA -0.065 4.391 4.460 -0.006 0.000 0.277 473 C C 2.832 177.823 174.990 0.002 0.000 1.280 473 C CA 0.904 59.932 59.018 0.017 0.000 1.744 473 C CB -2.185 25.574 27.740 0.031 0.000 1.989 473 C HN 0.340 nan 8.230 nan 0.000 0.491 474 N N 0.582 119.287 118.700 0.009 0.000 2.120 474 N HA -0.118 4.618 4.740 -0.006 0.000 0.188 474 N C 1.803 177.305 175.510 -0.012 0.000 1.024 474 N CA 1.281 54.329 53.050 -0.003 0.000 0.852 474 N CB -0.253 38.237 38.487 0.004 0.000 1.003 474 N HN 0.552 nan 8.380 nan 0.000 0.424 475 E N 1.034 121.229 120.200 -0.008 0.000 2.012 475 E HA -0.229 4.117 4.350 -0.006 0.000 0.197 475 E C 1.858 178.435 176.600 -0.038 0.000 1.007 475 E CA 0.815 57.204 56.400 -0.019 0.000 0.816 475 E CB -0.566 29.128 29.700 -0.010 0.000 0.762 475 E HN 0.488 nan 8.360 nan 0.000 0.451 476 Q N 0.588 120.369 119.800 -0.030 0.000 2.156 476 Q HA -0.215 4.122 4.340 -0.006 0.000 0.211 476 Q C 2.417 178.382 176.000 -0.058 0.000 0.995 476 Q CA 1.453 57.230 55.803 -0.042 0.000 0.877 476 Q CB -0.260 28.482 28.738 0.006 0.000 0.920 476 Q HN 0.257 nan 8.270 nan 0.000 0.416 477 L N 0.321 121.521 121.223 -0.038 0.000 2.189 477 L HA -0.248 4.088 4.340 -0.006 0.000 0.214 477 L C 2.404 179.238 176.870 -0.060 0.000 1.097 477 L CA 1.390 56.205 54.840 -0.042 0.000 0.764 477 L CB -0.413 41.623 42.059 -0.038 0.000 0.900 477 L HN 0.219 nan 8.230 nan 0.000 0.436 478 K N 0.255 120.613 120.400 -0.069 0.000 2.044 478 K HA -0.142 4.174 4.320 -0.006 0.000 0.210 478 K C 0.772 177.305 176.600 -0.113 0.000 1.049 478 K CA 0.912 57.154 56.287 -0.075 0.000 0.927 478 K CB -0.285 32.174 32.500 -0.069 0.000 0.713 478 K HN 0.302 nan 8.250 nan 0.000 0.443 479 R N 1.591 121.969 120.500 -0.204 0.000 2.537 479 R HA 0.014 4.350 4.340 -0.006 0.000 0.281 479 R C -0.386 175.789 176.300 -0.208 0.000 0.988 479 R CA -0.209 55.673 56.100 -0.363 0.000 1.077 479 R CB 0.367 30.214 30.300 -0.754 0.000 0.932 479 R HN -0.076 nan 8.270 nan 0.000 0.409 480 V N 6.375 126.225 119.914 -0.107 0.000 2.465 480 V HA 0.181 4.297 4.120 -0.006 0.000 0.279 480 V C -1.841 174.303 176.094 0.084 0.000 1.045 480 V CA -2.031 60.271 62.300 0.004 0.000 0.938 480 V CB 1.372 33.221 31.823 0.043 0.000 0.986 480 V HN 0.663 nan 8.190 nan 0.000 0.467 481 P HA 0.237 nan 4.420 nan 0.000 0.268 481 P C -0.421 176.897 177.300 0.029 0.000 1.208 481 P CA -0.006 63.125 63.100 0.051 0.000 0.777 481 P CB 0.573 32.243 31.700 -0.049 0.000 0.875 482 R N 1.126 121.636 120.500 0.017 0.000 2.856 482 R HA 0.727 5.063 4.340 -0.006 0.000 0.258 482 R C -0.223 175.981 176.300 -0.160 0.000 1.066 482 R CA -1.153 54.915 56.100 -0.054 0.000 1.045 482 R CB 1.149 31.416 30.300 -0.055 0.000 1.178 482 R HN 0.459 nan 8.270 nan 0.000 0.499 483 A N 1.429 124.165 122.820 -0.138 0.000 2.531 483 A HA 0.143 4.460 4.320 -0.006 0.000 0.236 483 A C -0.426 177.115 177.584 -0.071 0.000 1.062 483 A CA 0.142 52.085 52.037 -0.158 0.000 0.760 483 A CB -0.105 18.854 19.000 -0.068 0.000 0.995 483 A HN 0.405 nan 8.150 nan 0.000 0.501 484 F N 2.925 122.825 119.950 -0.084 0.000 2.485 484 F HA 0.302 4.826 4.527 -0.005 0.000 0.327 484 F C -0.919 174.725 175.800 -0.260 0.000 1.203 484 F CA -1.514 56.405 58.000 -0.136 0.000 1.295 484 F CB 0.043 38.926 39.000 -0.194 0.000 1.191 484 F HN 0.447 nan 8.300 nan 0.000 0.588 485 P HA 0.229 nan 4.420 nan 0.000 0.333 485 P C -1.593 175.372 177.300 -0.558 0.000 1.315 485 P CA 0.092 63.112 63.100 -0.133 0.000 0.746 485 P CB 1.043 32.692 31.700 -0.086 0.000 1.575 486 Y N -2.763 117.456 120.300 -0.136 0.000 2.597 486 Y HA 0.546 5.092 4.550 -0.007 0.000 0.340 486 Y C -0.486 175.258 175.900 -0.259 0.000 1.097 486 Y CA -0.916 57.094 58.100 -0.151 0.000 1.037 486 Y CB 1.570 39.991 38.460 -0.064 0.000 1.305 486 Y HN 0.058 nan 8.280 nan 0.000 0.463 487 L N 3.411 124.579 121.223 -0.091 0.000 2.372 487 L HA 0.848 5.184 4.340 -0.006 0.000 0.274 487 L C -1.104 175.679 176.870 -0.145 0.000 0.988 487 L CA -0.657 54.041 54.840 -0.238 0.000 0.833 487 L CB 1.282 43.131 42.059 -0.351 0.000 1.236 487 L HN 0.487 nan 8.230 nan 0.000 0.410 488 V N 0.840 120.650 119.914 -0.173 0.000 3.019 488 V HA 0.646 4.763 4.120 -0.006 0.000 0.317 488 V C -0.781 175.194 176.094 -0.197 0.000 1.094 488 V CA -0.820 61.439 62.300 -0.069 0.000 1.000 488 V CB 1.924 33.751 31.823 0.006 0.000 1.060 488 V HN 0.538 nan 8.190 nan 0.000 0.443 489 F N 1.088 121.083 119.950 0.075 0.000 2.426 489 F HA 0.621 5.144 4.527 -0.006 0.000 0.348 489 F C 1.365 177.215 175.800 0.083 0.000 1.124 489 F CA -0.559 57.502 58.000 0.103 0.000 1.008 489 F CB 1.951 41.031 39.000 0.133 0.000 1.139 489 F HN 0.653 nan 8.300 nan 0.000 0.452 490 R N 2.625 123.254 120.500 0.215 0.000 2.096 490 R HA -0.012 4.324 4.340 -0.006 0.000 0.235 490 R C 0.483 176.870 176.300 0.146 0.000 1.127 490 R CA 1.202 57.387 56.100 0.141 0.000 0.968 490 R CB 0.248 30.610 30.300 0.103 0.000 0.861 490 R HN 0.704 nan 8.270 nan 0.000 0.440 491 R N -0.398 120.218 120.500 0.194 0.000 2.752 491 R HA 0.266 4.602 4.340 -0.006 0.000 0.271 491 R C -1.469 174.901 176.300 0.115 0.000 1.026 491 R CA -0.792 55.377 56.100 0.115 0.000 0.901 491 R CB 1.176 31.504 30.300 0.046 0.000 1.243 491 R HN -0.117 nan 8.270 nan 0.000 0.463 492 E N 0.988 121.182 120.200 -0.009 0.000 2.299 492 E HA 0.537 4.883 4.350 -0.006 0.000 0.260 492 E C -0.698 175.704 176.600 -0.330 0.000 0.944 492 E CA -1.098 55.233 56.400 -0.115 0.000 0.815 492 E CB 1.955 31.635 29.700 -0.033 0.000 1.252 492 E HN 0.407 nan 8.360 nan 0.000 0.418 493 R N 0.265 120.388 120.500 -0.627 0.000 2.902 493 R HA 0.207 4.543 4.340 -0.006 0.000 0.258 493 R C 0.949 177.099 176.300 -0.250 0.000 1.071 493 R CA -0.475 55.321 56.100 -0.508 0.000 1.024 493 R CB 0.843 30.643 30.300 -0.834 0.000 1.184 493 R HN 0.637 nan 8.270 nan 0.000 0.492 494 E N -0.087 120.013 120.200 -0.165 0.000 2.158 494 E HA 0.041 4.387 4.350 -0.006 0.000 0.191 494 E C -0.622 175.695 176.600 -0.473 0.000 0.982 494 E CA 0.843 57.080 56.400 -0.273 0.000 0.823 494 E CB 0.283 29.860 29.700 -0.206 0.000 0.766 494 E HN 0.300 nan 8.360 nan 0.000 0.468 495 F N 0.178 120.127 119.950 -0.000 0.000 2.556 495 F HA 0.203 4.726 4.527 -0.006 0.000 0.314 495 F C 0.727 176.611 175.800 0.139 0.000 1.106 495 F CA -0.847 57.184 58.000 0.052 0.000 0.911 495 F CB 1.505 40.530 39.000 0.041 0.000 1.190 495 F HN -0.166 nan 8.300 nan 0.000 0.448 496 L N 1.610 123.022 121.223 0.316 0.000 2.197 496 L HA -0.214 4.123 4.340 -0.006 0.000 0.215 496 L C 1.391 178.444 176.870 0.305 0.000 1.095 496 L CA 2.096 57.106 54.840 0.283 0.000 0.764 496 L CB -0.185 41.938 42.059 0.106 0.000 0.897 496 L HN 0.739 nan 8.230 nan 0.000 0.436 497 E N -0.293 120.063 120.200 0.259 0.000 2.427 497 E HA -0.125 4.222 4.350 -0.006 0.000 0.196 497 E C 1.336 178.046 176.600 0.183 0.000 1.028 497 E CA 0.652 57.163 56.400 0.184 0.000 0.864 497 E CB -0.019 29.749 29.700 0.113 0.000 0.813 497 E HN 0.470 nan 8.360 nan 0.000 0.514 498 D N -0.908 119.620 120.400 0.214 0.000 2.350 498 D HA -0.027 4.610 4.640 -0.006 0.000 0.213 498 D C -0.263 176.073 176.300 0.059 0.000 1.031 498 D CA 0.150 54.216 54.000 0.109 0.000 0.861 498 D CB -0.008 40.834 40.800 0.070 0.000 0.926 498 D HN 0.173 nan 8.370 nan 0.000 0.520 499 Y N 1.627 121.970 120.300 0.072 0.000 2.550 499 Y HA 0.136 4.682 4.550 -0.006 0.000 0.343 499 Y C 1.024 176.967 175.900 0.071 0.000 1.245 499 Y CA 0.414 58.560 58.100 0.078 0.000 1.462 499 Y CB 0.536 39.050 38.460 0.090 0.000 1.340 499 Y HN -0.209 nan 8.280 nan 0.000 0.604 500 E N 0.728 121.059 120.200 0.218 0.000 2.340 500 E HA 0.084 4.430 4.350 -0.006 0.000 0.273 500 E C 0.392 177.066 176.600 0.123 0.000 0.891 500 E CA -0.777 55.697 56.400 0.124 0.000 0.757 500 E CB 1.773 31.514 29.700 0.068 0.000 1.231 500 E HN 0.620 nan 8.360 nan 0.000 0.439 501 E N 2.212 122.431 120.200 0.033 0.000 2.187 501 E HA -0.204 4.143 4.350 -0.006 0.000 0.199 501 E C 1.385 178.014 176.600 0.049 0.000 1.004 501 E CA 1.802 58.190 56.400 -0.019 0.000 0.813 501 E CB -0.124 29.496 29.700 -0.133 0.000 0.736 501 E HN 0.807 nan 8.360 nan 0.000 0.468 502 G N 0.250 109.085 108.800 0.059 0.000 2.679 502 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.212 502 G HA3 -0.163 3.794 3.960 -0.006 0.000 0.212 502 G C 0.920 175.883 174.900 0.104 0.000 1.137 502 G CA 0.429 45.572 45.100 0.072 0.000 0.787 502 G HN 0.197 nan 8.290 nan 0.000 0.534 503 D N 0.281 120.776 120.400 0.159 0.000 2.363 503 D HA 0.067 4.703 4.640 -0.006 0.000 0.220 503 D C 1.451 177.910 176.300 0.266 0.000 0.994 503 D CA 0.489 54.631 54.000 0.238 0.000 0.890 503 D CB 0.106 41.110 40.800 0.339 0.000 0.906 503 D HN 0.517 nan 8.370 nan 0.000 0.530 504 M N -1.329 118.345 119.600 0.124 0.000 2.593 504 M HA 0.621 5.097 4.480 -0.006 0.000 0.290 504 M C -1.255 175.043 176.300 -0.003 0.000 1.244 504 M CA -0.839 54.401 55.300 -0.101 0.000 0.857 504 M CB 3.335 35.639 32.600 -0.493 0.000 1.738 504 M HN -0.346 nan 8.290 nan 0.000 0.461 505 E N 1.215 121.367 120.200 -0.079 0.000 2.275 505 E HA 0.567 4.914 4.350 -0.006 0.000 0.270 505 E C -1.881 174.624 176.600 -0.158 0.000 0.882 505 E CA -0.795 55.583 56.400 -0.035 0.000 0.758 505 E CB 2.870 32.568 29.700 -0.002 0.000 1.195 505 E HN 0.651 nan 8.360 nan 0.000 0.419 506 V N 6.014 125.777 119.914 -0.252 0.000 2.461 506 V HA 0.310 4.426 4.120 -0.006 0.000 0.275 506 V C 0.321 176.319 176.094 -0.159 0.000 1.047 506 V CA -0.126 61.926 62.300 -0.413 0.000 0.955 506 V CB 0.358 31.715 31.823 -0.776 0.000 0.988 506 V HN 0.531 nan 8.190 nan 0.000 0.471 507 I N 0.785 121.314 120.570 -0.067 0.000 2.740 507 I HA 0.673 4.839 4.170 -0.006 0.000 0.303 507 I C -0.129 176.070 176.117 0.135 0.000 1.044 507 I CA -0.770 60.553 61.300 0.039 0.000 1.064 507 I CB 2.132 40.154 38.000 0.035 0.000 1.249 507 I HN 0.548 nan 8.210 nan 0.000 0.433 508 D N 2.009 122.487 120.400 0.130 0.000 2.907 508 D HA -0.274 4.363 4.640 -0.006 0.000 0.226 508 D C -0.846 175.574 176.300 0.200 0.000 1.141 508 D CA 1.051 55.147 54.000 0.159 0.000 0.779 508 D CB -1.291 39.652 40.800 0.239 0.000 1.095 508 D HN 0.786 nan 8.370 nan 0.000 0.430 509 Y N 0.346 120.652 120.300 0.010 0.000 2.477 509 Y HA 0.415 4.961 4.550 -0.006 0.000 0.349 509 Y C 0.261 176.163 175.900 0.004 0.000 0.977 509 Y CA -0.471 57.624 58.100 -0.007 0.000 1.214 509 Y CB 0.728 39.161 38.460 -0.045 0.000 1.124 509 Y HN 0.093 nan 8.280 nan 0.000 0.521 510 A N 9.113 131.826 122.820 -0.180 0.000 3.150 510 A HA 0.379 4.695 4.320 -0.006 0.000 0.328 510 A C -2.662 174.695 177.584 -0.379 0.000 1.104 510 A CA -1.526 50.363 52.037 -0.246 0.000 0.937 510 A CB -0.533 18.395 19.000 -0.120 0.000 1.073 510 A HN 0.576 nan 8.150 nan 0.000 0.497 511 P HA 0.132 nan 4.420 nan 0.000 0.272 511 P C -0.555 176.630 177.300 -0.193 0.000 1.240 511 P CA 0.114 62.975 63.100 -0.399 0.000 0.791 511 P CB 0.614 31.981 31.700 -0.555 0.000 0.978 512 Y N 0.578 120.819 120.300 -0.099 0.000 2.281 512 Y HA 0.197 4.743 4.550 -0.007 0.000 0.337 512 Y C -0.981 174.897 175.900 -0.037 0.000 1.304 512 Y CA -1.381 56.692 58.100 -0.046 0.000 1.465 512 Y CB -0.857 37.593 38.460 -0.017 0.000 1.350 512 Y HN 0.345 nan 8.280 nan 0.000 0.575 513 P HA 0.137 nan 4.420 nan 0.000 0.272 513 P C -2.561 174.788 177.300 0.081 0.000 1.230 513 P CA -1.140 62.012 63.100 0.087 0.000 0.788 513 P CB 0.034 31.779 31.700 0.075 0.000 0.949 514 P HA 0.142 nan 4.420 nan 0.000 0.270 514 P C -0.383 176.935 177.300 0.029 0.000 1.221 514 P CA 0.585 63.707 63.100 0.037 0.000 0.788 514 P CB 0.242 31.957 31.700 0.025 0.000 0.904 515 I N -0.325 120.257 120.570 0.020 0.000 2.619 515 I HA 0.132 4.299 4.170 -0.006 0.000 0.292 515 I C 0.557 176.679 176.117 0.008 0.000 1.100 515 I CA -0.707 60.600 61.300 0.012 0.000 1.043 515 I CB 2.120 40.124 38.000 0.006 0.000 1.239 515 I HN 0.216 nan 8.210 nan 0.000 0.420 516 S N 4.801 120.508 115.700 0.011 0.000 3.110 516 S HA 0.070 4.536 4.470 -0.006 0.000 0.253 516 S C 0.463 175.074 174.600 0.017 0.000 1.074 516 S CA -0.170 58.037 58.200 0.012 0.000 1.201 516 S CB -0.524 62.686 63.200 0.016 0.000 0.889 516 S HN 0.632 nan 8.310 nan 0.000 0.490 517 M N 0.000 119.600 119.600 0.000 0.000 2.572 517 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 517 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 517 M CB 0.000 32.534 32.600 -0.109 0.000 1.302 517 M HN 0.000 nan 8.290 nan 0.000 0.411