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 6apr_1_E DATA FIRST_RESID 1 DATA SEQUENCE AGVGTVPMTD YGNDIEYYGQ VTIGTPGKKF NLDFDTGSSD LWIASTLCTN DATA SEQUENCE CGSGQTKYDP NQSSTYQADG RTWSISYGDG SSASGILAKD NVNLGGLLIK DATA SEQUENCE GQTIELAKRE AASFASGPND GLLGLGFDTI TTVRGVKTPM DNLISQGLIS DATA SEQUENCE RPIFGVYLGK AKNGGGGEYI FGGYDSTKFK GSLTTVPIDN SRGWWGITVD DATA SEQUENCE RATVGTSTVA SSFDGILDTG TTLLILPNNI AASVARAYGA SDNGDGTYTI DATA SEQUENCE ScDTSAFKPL VFSINGASFQ VSPDSLVFEE FQGQcIAGFG YGNWGFAIIG DATA SEQUENCE DTFLKNNYVV FNQGVPEVQI APVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 G N 0.185 109.024 108.800 0.064 0.000 2.750 2 G HA2 0.473 4.433 3.960 0.000 0.000 0.250 2 G HA3 0.473 4.433 3.960 0.000 0.000 0.250 2 G C 0.263 175.213 174.900 0.084 0.000 1.230 2 G CA 0.082 45.221 45.100 0.064 0.000 0.883 2 G HN 1.480 nan 8.290 nan 0.000 0.573 3 V N 0.953 120.914 119.914 0.079 0.000 2.585 3 V HA 0.406 4.526 4.120 0.000 0.000 0.296 3 V C 1.648 177.824 176.094 0.137 0.000 1.035 3 V CA 1.287 63.643 62.300 0.093 0.000 1.084 3 V CB 0.426 32.294 31.823 0.074 0.000 0.953 3 V HN 1.827 nan 8.190 nan 0.000 0.483 4 G N 3.708 112.606 108.800 0.164 0.000 2.187 4 G HA2 -0.249 3.711 3.960 0.000 0.000 0.261 4 G HA3 -0.249 3.711 3.960 0.000 0.000 0.261 4 G C 0.303 175.407 174.900 0.340 0.000 1.000 4 G CA 0.397 45.656 45.100 0.265 0.000 0.718 4 G HN 0.768 nan 8.290 nan 0.000 0.519 5 T N 0.377 115.076 114.554 0.242 0.000 2.744 5 T HA 0.515 4.865 4.350 0.000 0.000 0.291 5 T C 0.142 174.980 174.700 0.230 0.000 0.957 5 T CA -0.245 61.986 62.100 0.220 0.000 1.002 5 T CB 2.090 71.047 68.868 0.148 0.000 0.919 5 T HN 0.439 nan 8.240 nan 0.000 0.468 6 V N 7.376 127.452 119.914 0.270 0.000 2.349 6 V HA 0.329 4.449 4.120 0.000 0.000 0.284 6 V C -2.381 173.792 176.094 0.131 0.000 1.014 6 V CA -2.321 60.112 62.300 0.222 0.000 0.826 6 V CB 1.197 33.228 31.823 0.347 0.000 1.009 6 V HN 0.656 nan 8.190 nan 0.000 0.431 7 P HA 0.281 nan 4.420 nan 0.000 0.271 7 P C -0.430 176.856 177.300 -0.023 0.000 1.220 7 P CA -0.064 63.069 63.100 0.055 0.000 0.768 7 P CB 0.473 32.203 31.700 0.051 0.000 0.848 8 M N 1.767 121.355 119.600 -0.020 0.000 2.528 8 M HA 0.367 4.847 4.480 0.000 0.000 0.318 8 M C 0.260 176.477 176.300 -0.139 0.000 1.195 8 M CA -0.134 55.098 55.300 -0.114 0.000 1.000 8 M CB 0.801 33.389 32.600 -0.020 0.000 1.615 8 M HN 0.136 nan 8.290 nan 0.000 0.469 9 T N 1.028 115.372 114.554 -0.349 0.000 2.770 9 T HA 0.222 4.572 4.350 0.000 0.000 0.283 9 T C -0.617 173.819 174.700 -0.439 0.000 0.988 9 T CA -0.558 61.260 62.100 -0.469 0.000 0.957 9 T CB 0.908 69.276 68.868 -0.834 0.000 0.930 9 T HN 0.426 nan 8.240 nan 0.000 0.443 10 D N 2.309 122.557 120.400 -0.254 0.000 2.317 10 D HA 0.085 4.725 4.640 0.000 0.000 0.252 10 D C -0.928 175.238 176.300 -0.225 0.000 1.174 10 D CA -0.286 53.476 54.000 -0.397 0.000 0.866 10 D CB 0.416 41.070 40.800 -0.244 0.000 1.127 10 D HN 0.523 nan 8.370 nan 0.000 0.467 11 Y N 4.419 124.516 120.300 -0.337 0.000 2.353 11 Y HA 0.446 4.996 4.550 -0.000 0.000 0.340 11 Y C 0.900 176.746 175.900 -0.090 0.000 0.972 11 Y CA 0.617 58.659 58.100 -0.098 0.000 1.157 11 Y CB 0.564 39.064 38.460 0.068 0.000 1.157 11 Y HN 0.695 nan 8.280 nan 0.000 0.495 12 G N 4.776 113.204 108.800 -0.619 0.000 2.569 12 G HA2 -0.368 3.592 3.960 0.000 0.000 0.259 12 G HA3 -0.368 3.592 3.960 0.000 0.000 0.259 12 G C -0.444 174.309 174.900 -0.246 0.000 1.263 12 G CA 0.065 44.863 45.100 -0.503 0.000 0.928 12 G HN 0.864 nan 8.290 nan 0.000 0.572 13 N N 2.303 120.897 118.700 -0.177 0.000 3.178 13 N HA 0.390 5.130 4.740 0.000 0.000 0.300 13 N C -0.447 175.102 175.510 0.064 0.000 1.242 13 N CA 0.374 53.371 53.050 -0.088 0.000 1.192 13 N CB 0.042 38.421 38.487 -0.180 0.000 1.463 13 N HN 0.548 nan 8.380 nan 0.000 0.539 14 D N -0.229 120.158 120.400 -0.021 0.000 2.800 14 D HA -0.208 4.432 4.640 0.000 0.000 0.232 14 D C 0.887 177.235 176.300 0.081 0.000 1.137 14 D CA 0.535 54.534 54.000 -0.002 0.000 0.718 14 D CB -1.343 39.568 40.800 0.184 0.000 1.084 14 D HN 0.526 nan 8.370 nan 0.000 0.432 15 I N 0.098 120.701 120.570 0.054 0.000 2.233 15 I HA -0.155 4.015 4.170 0.000 0.000 0.243 15 I C 1.290 177.478 176.117 0.119 0.000 1.093 15 I CA 1.416 62.817 61.300 0.168 0.000 1.380 15 I CB 0.022 38.170 38.000 0.247 0.000 1.067 15 I HN 0.256 nan 8.210 nan 0.000 0.413 16 E N -1.186 119.029 120.200 0.024 0.000 2.422 16 E HA 0.388 4.738 4.350 0.000 0.000 0.280 16 E C -1.729 174.749 176.600 -0.203 0.000 1.091 16 E CA -0.860 55.591 56.400 0.084 0.000 0.849 16 E CB 1.073 30.881 29.700 0.181 0.000 1.353 16 E HN -0.046 nan 8.360 nan 0.000 0.449 17 Y N 0.070 120.439 120.300 0.116 0.000 2.373 17 Y HA 0.525 5.075 4.550 0.000 0.000 0.336 17 Y C -0.962 174.931 175.900 -0.012 0.000 0.979 17 Y CA -0.907 57.189 58.100 -0.005 0.000 1.080 17 Y CB 1.579 40.026 38.460 -0.022 0.000 1.190 17 Y HN 0.621 nan 8.280 nan 0.000 0.446 18 Y N -0.202 120.086 120.300 -0.020 0.000 2.605 18 Y HA 1.042 5.592 4.550 0.000 0.000 0.343 18 Y C -0.314 175.409 175.900 -0.296 0.000 1.036 18 Y CA -1.899 56.102 58.100 -0.164 0.000 1.065 18 Y CB 1.727 40.133 38.460 -0.090 0.000 1.288 18 Y HN 0.727 nan 8.280 nan 0.000 0.481 19 G N 0.571 109.201 108.800 -0.283 0.000 2.680 19 G HA2 0.482 4.442 3.960 0.000 0.000 0.290 19 G HA3 0.482 4.442 3.960 0.000 0.000 0.290 19 G C -1.928 172.994 174.900 0.038 0.000 1.355 19 G CA -1.318 43.606 45.100 -0.293 0.000 0.903 19 G HN 0.641 nan 8.290 nan 0.000 0.474 20 Q N -0.482 119.364 119.800 0.077 0.000 2.261 20 Q HA 0.542 4.882 4.340 0.000 0.000 0.252 20 Q C -0.784 175.322 176.000 0.177 0.000 0.915 20 Q CA -0.414 55.473 55.803 0.140 0.000 0.915 20 Q CB 2.400 31.198 28.738 0.100 0.000 1.204 20 Q HN 0.239 nan 8.270 nan 0.000 0.421 21 V N 1.631 121.658 119.914 0.189 0.000 2.709 21 V HA 0.348 4.468 4.120 0.000 0.000 0.308 21 V C -0.384 175.825 176.094 0.192 0.000 1.062 21 V CA -0.750 61.641 62.300 0.152 0.000 0.901 21 V CB 2.320 34.195 31.823 0.087 0.000 1.003 21 V HN 0.752 nan 8.190 nan 0.000 0.425 22 T N 5.867 120.505 114.554 0.140 0.000 2.758 22 T HA 0.696 5.046 4.350 0.000 0.000 0.285 22 T C -0.367 174.426 174.700 0.155 0.000 0.981 22 T CA -0.030 62.172 62.100 0.169 0.000 0.965 22 T CB 0.466 69.396 68.868 0.102 0.000 0.927 22 T HN 0.394 nan 8.240 nan 0.000 0.448 23 I N 2.462 123.189 120.570 0.262 0.000 2.509 23 I HA 0.679 4.849 4.170 0.000 0.000 0.293 23 I C 0.751 177.035 176.117 0.278 0.000 1.020 23 I CA -0.442 60.951 61.300 0.155 0.000 1.088 23 I CB 1.817 39.761 38.000 -0.093 0.000 1.267 23 I HN 0.885 nan 8.210 nan 0.000 0.430 24 G N 3.854 112.781 108.800 0.212 0.000 2.710 24 G HA2 -0.106 3.854 3.960 0.000 0.000 0.668 24 G HA3 -0.106 3.854 3.960 0.000 0.000 0.668 24 G C -0.697 174.291 174.900 0.146 0.000 1.320 24 G CA -0.848 44.398 45.100 0.243 0.000 0.860 24 G HN 0.614 nan 8.290 nan 0.000 0.538 25 T N 2.086 116.714 114.554 0.123 0.000 2.890 25 T HA 0.615 4.965 4.350 0.000 0.000 0.295 25 T C -1.391 173.345 174.700 0.060 0.000 0.993 25 T CA -0.496 61.651 62.100 0.079 0.000 0.979 25 T CB 2.652 71.559 68.868 0.065 0.000 0.967 25 T HN 0.500 nan 8.240 nan 0.000 0.441 26 P HA 0.108 nan 4.420 nan 0.000 0.228 26 P C 0.751 178.088 177.300 0.060 0.000 1.151 26 P CA 0.788 63.914 63.100 0.044 0.000 0.770 26 P CB -0.118 31.599 31.700 0.028 0.000 0.786 27 G N -0.416 108.434 108.800 0.084 0.000 2.675 27 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 27 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 27 G C -1.219 173.739 174.900 0.096 0.000 1.215 27 G CA -0.852 44.323 45.100 0.125 0.000 0.777 27 G HN 0.190 nan 8.290 nan 0.000 0.638 28 K N 0.592 121.079 120.400 0.144 0.000 2.375 28 K HA 0.433 4.753 4.320 0.000 0.000 0.249 28 K C -0.120 176.471 176.600 -0.016 0.000 0.942 28 K CA -1.026 55.257 56.287 -0.007 0.000 0.806 28 K CB 2.120 34.518 32.500 -0.169 0.000 1.227 28 K HN 0.458 nan 8.250 nan 0.000 0.430 29 K N 2.225 122.518 120.400 -0.179 0.000 2.205 29 K HA 0.345 4.665 4.320 0.000 0.000 0.279 29 K C -0.702 175.701 176.600 -0.329 0.000 1.027 29 K CA -0.165 56.066 56.287 -0.093 0.000 0.932 29 K CB 0.537 33.005 32.500 -0.053 0.000 1.032 29 K HN 0.310 nan 8.250 nan 0.000 0.466 30 F N 0.980 120.941 119.950 0.019 0.000 2.551 30 F HA 0.273 4.800 4.527 -0.000 0.000 0.316 30 F C 0.396 176.194 175.800 -0.003 0.000 1.089 30 F CA -1.069 56.926 58.000 -0.009 0.000 0.915 30 F CB 1.540 40.524 39.000 -0.027 0.000 1.186 30 F HN 0.319 nan 8.300 nan 0.000 0.456 31 N N 4.253 123.015 118.700 0.103 0.000 2.457 31 N HA 0.461 5.201 4.740 0.000 0.000 0.250 31 N C -1.118 174.386 175.510 -0.009 0.000 0.982 31 N CA -0.182 52.898 53.050 0.050 0.000 0.941 31 N CB 1.274 39.665 38.487 -0.159 0.000 1.120 31 N HN 0.458 nan 8.380 nan 0.000 0.505 32 L N 0.617 121.907 121.223 0.112 0.000 2.342 32 L HA 0.410 4.750 4.340 0.000 0.000 0.271 32 L C 0.186 177.171 176.870 0.192 0.000 1.008 32 L CA -1.084 53.788 54.840 0.054 0.000 0.818 32 L CB 1.792 43.883 42.059 0.053 0.000 1.296 32 L HN 0.267 nan 8.230 nan 0.000 0.427 33 D N 1.507 121.953 120.400 0.077 0.000 2.295 33 D HA 0.211 4.851 4.640 0.000 0.000 0.248 33 D C -0.879 175.560 176.300 0.233 0.000 1.154 33 D CA -0.167 53.922 54.000 0.149 0.000 0.857 33 D CB 0.658 41.490 40.800 0.052 0.000 1.117 33 D HN 0.022 nan 8.370 nan 0.000 0.468 34 F N 2.850 122.727 119.950 -0.121 0.000 2.434 34 F HA 0.201 4.728 4.527 -0.000 0.000 0.358 34 F C 0.621 176.368 175.800 -0.088 0.000 1.136 34 F CA -0.933 56.923 58.000 -0.240 0.000 1.157 34 F CB 0.322 38.931 39.000 -0.652 0.000 1.167 34 F HN 0.230 nan 8.300 nan 0.000 0.539 35 D N 1.694 122.118 120.400 0.040 0.000 2.414 35 D HA 0.153 4.793 4.640 0.000 0.000 0.232 35 D C 0.947 177.302 176.300 0.092 0.000 1.070 35 D CA -0.300 53.749 54.000 0.082 0.000 0.839 35 D CB 1.119 41.968 40.800 0.082 0.000 1.079 35 D HN 0.491 nan 8.370 nan 0.000 0.521 36 T N 0.075 114.693 114.554 0.105 0.000 3.148 36 T HA 0.143 4.493 4.350 0.000 0.000 0.253 36 T C 1.451 176.372 174.700 0.369 0.000 1.134 36 T CA 0.278 62.479 62.100 0.169 0.000 1.051 36 T CB 0.133 68.924 68.868 -0.127 0.000 0.959 36 T HN 0.312 nan 8.240 nan 0.000 0.525 37 G N 0.773 109.753 108.800 0.300 0.000 3.126 37 G HA2 0.421 4.381 3.960 0.000 0.000 0.224 37 G HA3 0.421 4.381 3.960 0.000 0.000 0.224 37 G C 0.305 175.485 174.900 0.466 0.000 1.142 37 G CA 0.133 45.444 45.100 0.351 0.000 0.759 37 G HN 0.764 nan 8.290 nan 0.000 0.550 38 S N -1.637 114.291 115.700 0.380 0.000 2.618 38 S HA 0.637 5.107 4.470 0.000 0.000 0.277 38 S C -0.200 174.529 174.600 0.215 0.000 1.138 38 S CA -0.399 58.013 58.200 0.353 0.000 0.844 38 S CB 1.951 65.430 63.200 0.464 0.000 1.127 38 S HN -0.057 nan 8.310 nan 0.000 0.474 39 S N 0.222 116.014 115.700 0.153 0.000 2.855 39 S HA 0.380 4.850 4.470 0.000 0.000 0.249 39 S C -1.348 173.253 174.600 0.002 0.000 1.033 39 S CA -0.474 57.757 58.200 0.051 0.000 1.038 39 S CB -0.145 63.073 63.200 0.030 0.000 0.960 39 S HN 0.709 nan 8.310 nan 0.000 0.548 40 D N 1.615 122.039 120.400 0.040 0.000 2.256 40 D HA 0.344 4.984 4.640 0.000 0.000 0.246 40 D C -0.822 175.426 176.300 -0.086 0.000 1.042 40 D CA -0.345 53.634 54.000 -0.035 0.000 0.841 40 D CB 1.353 42.148 40.800 -0.008 0.000 1.223 40 D HN 0.100 nan 8.370 nan 0.000 0.470 41 L N 4.578 125.677 121.223 -0.207 0.000 2.272 41 L HA 0.423 4.763 4.340 0.000 0.000 0.284 41 L C -1.063 175.628 176.870 -0.299 0.000 1.045 41 L CA -0.601 54.069 54.840 -0.283 0.000 0.842 41 L CB 0.057 41.932 42.059 -0.306 0.000 1.224 41 L HN 0.478 nan 8.230 nan 0.000 0.430 42 W N 7.110 128.173 121.300 -0.395 0.000 2.781 42 W HA 0.727 5.387 4.660 0.000 0.000 0.345 42 W C -1.440 174.913 176.519 -0.276 0.000 1.085 42 W CA -1.143 55.941 57.345 -0.434 0.000 1.198 42 W CB 1.312 30.465 29.460 -0.511 0.000 1.423 42 W HN 0.341 nan 8.180 nan 0.000 0.532 43 I N 0.155 120.787 120.570 0.105 0.000 2.913 43 I HA 0.720 4.890 4.170 0.000 0.000 0.302 43 I C -0.241 176.052 176.117 0.293 0.000 1.246 43 I CA -1.294 59.990 61.300 -0.026 0.000 1.010 43 I CB 1.577 39.346 38.000 -0.386 0.000 1.259 43 I HN 0.586 nan 8.210 nan 0.000 0.434 44 A N 3.244 126.237 122.820 0.287 0.000 2.511 44 A HA 0.539 4.859 4.320 0.000 0.000 0.242 44 A C 0.387 178.139 177.584 0.280 0.000 1.069 44 A CA 0.576 52.803 52.037 0.316 0.000 0.763 44 A CB -0.150 19.007 19.000 0.261 0.000 1.001 44 A HN 1.074 nan 8.150 nan 0.000 0.498 45 S N 0.005 115.851 115.700 0.243 0.000 2.740 45 S HA 0.598 5.068 4.470 0.000 0.000 0.300 45 S C 0.587 175.275 174.600 0.145 0.000 1.147 45 S CA 0.176 58.514 58.200 0.230 0.000 0.871 45 S CB 1.063 64.410 63.200 0.245 0.000 1.173 45 S HN 1.365 nan 8.310 nan 0.000 0.510 46 T N -0.786 113.824 114.554 0.093 0.000 3.252 46 T HA 0.272 4.622 4.350 0.000 0.000 0.250 46 T C 1.114 175.835 174.700 0.035 0.000 1.123 46 T CA 0.188 62.314 62.100 0.043 0.000 1.006 46 T CB -0.816 68.049 68.868 -0.005 0.000 0.992 46 T HN 0.507 nan 8.240 nan 0.000 0.547 47 L N -0.033 121.224 121.223 0.057 0.000 2.554 47 L HA 0.356 4.696 4.340 0.000 0.000 0.225 47 L C 1.466 178.361 176.870 0.042 0.000 1.104 47 L CA -0.516 54.352 54.840 0.046 0.000 0.866 47 L CB 0.028 42.124 42.059 0.062 0.000 1.047 47 L HN 0.345 nan 8.230 nan 0.000 0.468 48 C N 1.403 120.738 119.300 0.059 0.000 2.648 48 C HA 0.116 4.576 4.460 0.000 0.000 0.415 48 C C 2.006 177.018 174.990 0.036 0.000 1.366 48 C CA 0.412 59.461 59.018 0.053 0.000 1.756 48 C CB 0.124 27.917 27.740 0.088 0.000 2.549 48 C HN 0.545 nan 8.230 nan 0.000 0.597 49 T N 0.465 115.030 114.554 0.019 0.000 3.054 49 T HA 0.102 4.452 4.350 0.000 0.000 0.255 49 T C 0.497 175.208 174.700 0.019 0.000 1.035 49 T CA 0.196 62.305 62.100 0.015 0.000 0.941 49 T CB -0.262 68.608 68.868 0.002 0.000 1.026 49 T HN 0.822 nan 8.240 nan 0.000 0.533 50 N N -0.147 118.570 118.700 0.028 0.000 2.475 50 N HA 0.219 4.959 4.740 0.000 0.000 0.272 50 N C -0.761 174.786 175.510 0.061 0.000 1.482 50 N CA -0.559 52.513 53.050 0.036 0.000 0.863 50 N CB -0.767 37.735 38.487 0.025 0.000 1.400 50 N HN 0.224 nan 8.380 nan 0.000 0.489 51 C N 0.383 119.725 119.300 0.070 0.000 2.443 51 C HA 0.834 5.294 4.460 0.000 0.000 0.369 51 C C 1.536 176.576 174.990 0.084 0.000 1.241 51 C CA -0.354 58.724 59.018 0.099 0.000 2.413 51 C CB 0.590 28.400 27.740 0.116 0.000 2.451 51 C HN 0.547 nan 8.230 nan 0.000 0.595 52 G N 1.341 110.198 108.800 0.096 0.000 2.491 52 G HA2 0.291 4.251 3.960 0.000 0.000 0.238 52 G HA3 0.291 4.251 3.960 0.000 0.000 0.238 52 G C 0.901 175.833 174.900 0.053 0.000 1.277 52 G CA 0.392 45.534 45.100 0.070 0.000 0.851 52 G HN 1.013 nan 8.290 nan 0.000 0.573 53 S N 0.991 116.713 115.700 0.037 0.000 2.489 53 S HA 0.021 4.491 4.470 0.000 0.000 0.228 53 S C 2.143 176.754 174.600 0.019 0.000 0.995 53 S CA 0.818 59.035 58.200 0.027 0.000 0.934 53 S CB 0.264 63.477 63.200 0.021 0.000 0.771 53 S HN 0.776 nan 8.310 nan 0.000 0.522 54 G N 0.619 109.429 108.800 0.017 0.000 2.494 54 G HA2 0.089 4.050 3.960 0.000 0.000 0.216 54 G HA3 0.089 4.050 3.960 0.000 0.000 0.216 54 G C 0.597 175.494 174.900 -0.005 0.000 1.140 54 G CA -0.310 44.791 45.100 0.003 0.000 0.801 54 G HN 0.515 nan 8.290 nan 0.000 0.536 55 Q N 0.755 120.564 119.800 0.015 0.000 2.395 55 Q HA 0.237 4.577 4.340 0.000 0.000 0.271 55 Q C -0.337 175.676 176.000 0.022 0.000 1.026 55 Q CA 0.183 55.999 55.803 0.022 0.000 0.900 55 Q CB 0.630 29.413 28.738 0.074 0.000 1.266 55 Q HN 0.052 nan 8.270 nan 0.000 0.430 56 T N 3.400 117.957 114.554 0.006 0.000 2.817 56 T HA 0.245 4.595 4.350 0.000 0.000 0.293 56 T C -0.329 174.454 174.700 0.139 0.000 0.964 56 T CA -0.387 61.682 62.100 -0.052 0.000 1.085 56 T CB 0.481 69.176 68.868 -0.289 0.000 0.921 56 T HN 0.287 nan 8.240 nan 0.000 0.502 57 K N 2.361 122.853 120.400 0.154 0.000 2.292 57 K HA 0.278 4.598 4.320 0.000 0.000 0.257 57 K C -0.952 175.878 176.600 0.384 0.000 0.940 57 K CA -0.833 55.632 56.287 0.296 0.000 0.811 57 K CB 1.780 34.375 32.500 0.159 0.000 1.120 57 K HN 0.619 nan 8.250 nan 0.000 0.428 58 Y N 2.459 123.003 120.300 0.406 0.000 2.465 58 Y HA 0.002 4.552 4.550 0.000 0.000 0.331 58 Y C -0.286 175.682 175.900 0.114 0.000 1.102 58 Y CA 0.218 58.503 58.100 0.309 0.000 1.358 58 Y CB 0.616 39.078 38.460 0.003 0.000 1.213 58 Y HN 0.499 nan 8.280 nan 0.000 0.525 59 D N 8.878 128.948 120.400 -0.550 0.000 2.461 59 D HA 0.283 4.923 4.640 0.000 0.000 0.240 59 D C -2.054 173.775 176.300 -0.784 0.000 1.094 59 D CA -2.491 51.214 54.000 -0.492 0.000 0.868 59 D CB 1.838 42.488 40.800 -0.250 0.000 1.062 59 D HN 0.345 nan 8.370 nan 0.000 0.530 60 P HA -0.176 nan 4.420 nan 0.000 0.217 60 P C 0.959 177.957 177.300 -0.502 0.000 1.162 60 P CA 1.068 63.637 63.100 -0.885 0.000 0.901 60 P CB 0.333 31.382 31.700 -1.084 0.000 0.793 61 N N -0.797 117.704 118.700 -0.333 0.000 2.258 61 N HA -0.170 4.570 4.740 0.000 0.000 0.187 61 N C 1.353 176.787 175.510 -0.127 0.000 1.012 61 N CA 1.110 54.059 53.050 -0.168 0.000 0.870 61 N CB -0.616 37.797 38.487 -0.124 0.000 0.977 61 N HN 0.448 nan 8.380 nan 0.000 0.434 62 Q N -0.756 118.940 119.800 -0.173 0.000 2.280 62 Q HA 0.178 4.518 4.340 0.000 0.000 0.201 62 Q C -0.224 175.729 176.000 -0.078 0.000 0.890 62 Q CA -0.084 55.651 55.803 -0.112 0.000 0.947 62 Q CB 0.605 29.275 28.738 -0.114 0.000 1.081 62 Q HN 0.011 nan 8.270 nan 0.000 0.502 63 S N 0.390 116.048 115.700 -0.071 0.000 2.530 63 S HA 0.195 4.665 4.470 0.000 0.000 0.322 63 S C 0.791 175.446 174.600 0.092 0.000 1.085 63 S CA -0.614 57.609 58.200 0.038 0.000 1.096 63 S CB 1.140 64.415 63.200 0.125 0.000 0.988 63 S HN 0.271 nan 8.310 nan 0.000 0.466 64 S N 2.714 118.460 115.700 0.077 0.000 2.607 64 S HA -0.037 4.433 4.470 0.000 0.000 0.224 64 S C 1.205 175.862 174.600 0.095 0.000 0.969 64 S CA 0.760 59.007 58.200 0.077 0.000 0.927 64 S CB -0.602 62.628 63.200 0.049 0.000 0.772 64 S HN 0.864 nan 8.310 nan 0.000 0.533 65 T N -2.061 112.565 114.554 0.120 0.000 3.174 65 T HA 0.277 4.627 4.350 0.000 0.000 0.269 65 T C -0.044 174.739 174.700 0.139 0.000 1.017 65 T CA -0.776 61.384 62.100 0.100 0.000 0.899 65 T CB -0.731 68.180 68.868 0.072 0.000 1.077 65 T HN 0.456 nan 8.240 nan 0.000 0.552 66 Y N 2.457 122.806 120.300 0.082 0.000 2.346 66 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 66 Y C -0.060 175.879 175.900 0.065 0.000 1.178 66 Y CA -0.596 57.572 58.100 0.114 0.000 1.331 66 Y CB 0.826 39.381 38.460 0.159 0.000 1.253 66 Y HN 0.136 nan 8.280 nan 0.000 0.529 67 Q N 4.821 124.176 119.800 -0.743 0.000 2.285 67 Q HA 0.603 4.943 4.340 0.000 0.000 0.269 67 Q C -1.356 174.153 176.000 -0.819 0.000 1.030 67 Q CA -0.605 54.840 55.803 -0.596 0.000 0.788 67 Q CB 1.669 30.252 28.738 -0.258 0.000 1.266 67 Q HN 0.942 nan 8.270 nan 0.000 0.438 68 A N 3.153 125.598 122.820 -0.626 0.000 2.466 68 A HA 0.471 4.791 4.320 0.000 0.000 0.238 68 A C -0.400 177.088 177.584 -0.161 0.000 1.074 68 A CA 0.300 52.155 52.037 -0.302 0.000 0.774 68 A CB 0.280 19.246 19.000 -0.056 0.000 1.015 68 A HN 0.743 nan 8.150 nan 0.000 0.498 69 D N 0.244 120.610 120.400 -0.057 0.000 2.964 69 D HA 0.402 5.042 4.640 0.000 0.000 0.234 69 D C 0.702 177.015 176.300 0.022 0.000 1.223 69 D CA 0.233 54.218 54.000 -0.025 0.000 0.889 69 D CB 1.648 42.426 40.800 -0.036 0.000 1.609 69 D HN 0.489 nan 8.370 nan 0.000 0.523 70 G N 2.553 111.362 108.800 0.015 0.000 2.848 70 G HA2 -0.003 3.957 3.960 0.000 0.000 0.208 70 G HA3 -0.003 3.957 3.960 0.000 0.000 0.208 70 G C 0.711 175.633 174.900 0.036 0.000 1.152 70 G CA 0.069 45.185 45.100 0.026 0.000 0.789 70 G HN 0.283 nan 8.290 nan 0.000 0.531 71 R N -0.068 120.460 120.500 0.046 0.000 2.573 71 R HA 0.549 4.889 4.340 0.000 0.000 0.272 71 R C 0.225 176.591 176.300 0.110 0.000 1.009 71 R CA -0.233 55.904 56.100 0.062 0.000 1.059 71 R CB 1.145 31.476 30.300 0.052 0.000 1.112 71 R HN 0.190 nan 8.270 nan 0.000 0.517 72 T N -1.635 112.981 114.554 0.103 0.000 2.950 72 T HA 0.686 5.036 4.350 0.000 0.000 0.288 72 T C -0.757 174.058 174.700 0.192 0.000 1.035 72 T CA -0.883 61.282 62.100 0.108 0.000 1.028 72 T CB 1.463 70.325 68.868 -0.011 0.000 1.109 72 T HN 0.731 nan 8.240 nan 0.000 0.514 73 W N -0.081 121.190 121.300 -0.048 0.000 3.118 73 W HA 0.733 5.393 4.660 0.000 0.000 0.328 73 W C -1.778 174.685 176.519 -0.093 0.000 1.239 73 W CA -1.125 56.182 57.345 -0.064 0.000 1.176 73 W CB 0.884 30.307 29.460 -0.061 0.000 1.433 73 W HN 1.039 nan 8.180 nan 0.000 0.562 74 S N 2.059 117.752 115.700 -0.012 0.000 2.543 74 S HA 0.697 5.167 4.470 0.000 0.000 0.273 74 S C -2.025 172.568 174.600 -0.011 0.000 1.152 74 S CA -0.568 57.495 58.200 -0.229 0.000 0.910 74 S CB 1.675 64.736 63.200 -0.231 0.000 1.105 74 S HN 0.666 nan 8.310 nan 0.000 0.465 75 I N 2.434 122.960 120.570 -0.073 0.000 2.969 75 I HA 0.759 4.929 4.170 0.000 0.000 0.307 75 I C -1.058 174.943 176.117 -0.193 0.000 1.149 75 I CA -0.344 60.886 61.300 -0.117 0.000 1.008 75 I CB 2.299 40.213 38.000 -0.143 0.000 1.232 75 I HN 0.651 nan 8.210 nan 0.000 0.435 76 S N 3.998 119.563 115.700 -0.226 0.000 2.779 76 S HA 0.545 5.015 4.470 0.000 0.000 0.293 76 S C -1.126 173.413 174.600 -0.102 0.000 1.150 76 S CA -0.351 57.793 58.200 -0.093 0.000 1.057 76 S CB 0.442 63.643 63.200 0.001 0.000 1.021 76 S HN 0.440 nan 8.310 nan 0.000 0.485 77 Y N 1.717 122.157 120.300 0.234 0.000 2.289 77 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 77 Y C 1.903 177.930 175.900 0.210 0.000 1.324 77 Y CA 0.126 58.376 58.100 0.249 0.000 1.478 77 Y CB 0.507 39.148 38.460 0.302 0.000 1.378 77 Y HN 0.722 nan 8.280 nan 0.000 0.558 78 G N -0.344 108.689 108.800 0.388 0.000 2.598 78 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 78 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 78 G C 0.567 175.625 174.900 0.264 0.000 1.131 78 G CA 0.732 46.031 45.100 0.332 0.000 0.785 78 G HN 0.732 nan 8.290 nan 0.000 0.539 79 D N -1.144 119.387 120.400 0.218 0.000 2.342 79 D HA 0.247 4.887 4.640 0.000 0.000 0.221 79 D C 1.615 177.971 176.300 0.094 0.000 1.101 79 D CA 0.170 54.245 54.000 0.125 0.000 0.837 79 D CB -0.396 40.448 40.800 0.073 0.000 0.938 79 D HN 0.328 nan 8.370 nan 0.000 0.508 80 G N 0.151 109.032 108.800 0.134 0.000 2.176 80 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 80 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 80 G C 0.486 175.448 174.900 0.105 0.000 0.979 80 G CA 0.443 45.602 45.100 0.099 0.000 0.641 80 G HN 0.764 nan 8.290 nan 0.000 0.530 81 S N -0.266 115.517 115.700 0.139 0.000 2.645 81 S HA 0.857 5.327 4.470 0.000 0.000 0.266 81 S C 0.317 175.145 174.600 0.381 0.000 1.258 81 S CA 0.719 58.999 58.200 0.134 0.000 0.990 81 S CB 2.087 65.149 63.200 -0.229 0.000 0.967 81 S HN 2.009 nan 8.310 nan 0.000 0.556 82 S N -1.005 114.971 115.700 0.460 0.000 2.661 82 S HA 0.900 5.370 4.470 0.000 0.000 0.268 82 S C -0.976 173.753 174.600 0.214 0.000 1.162 82 S CA -0.564 57.825 58.200 0.315 0.000 0.817 82 S CB 0.898 64.149 63.200 0.085 0.000 1.141 82 S HN 2.087 nan 8.310 nan 0.000 0.477 83 A N 0.233 122.965 122.820 -0.146 0.000 2.597 83 A HA 0.926 5.246 4.320 0.000 0.000 0.292 83 A C -0.672 176.433 177.584 -0.799 0.000 1.057 83 A CA -0.146 51.578 52.037 -0.522 0.000 0.674 83 A CB 0.808 19.142 19.000 -1.111 0.000 1.278 83 A HN 2.369 nan 8.150 nan 0.000 0.416 84 S N -0.649 114.404 115.700 -1.078 0.000 2.588 84 S HA 0.984 5.454 4.470 0.000 0.000 0.269 84 S C -0.071 173.689 174.600 -1.400 0.000 1.157 84 S CA 0.293 57.619 58.200 -1.457 0.000 0.824 84 S CB 1.114 63.858 63.200 -0.760 0.000 1.126 84 S HN 2.777 nan 8.310 nan 0.000 0.464 85 G N 0.335 108.214 108.800 -1.534 0.000 2.512 85 G HA2 0.452 4.412 3.960 0.000 0.000 0.181 85 G HA3 0.452 4.412 3.960 0.000 0.000 0.181 85 G C -1.638 173.096 174.900 -0.276 0.000 1.173 85 G CA -0.194 44.550 45.100 -0.594 0.000 0.988 85 G HN 1.717 nan 8.290 nan 0.000 0.485 86 I N -1.589 119.159 120.570 0.297 0.000 2.785 86 I HA 0.854 5.024 4.170 0.000 0.000 0.302 86 I C -0.698 175.688 176.117 0.449 0.000 1.069 86 I CA -1.201 60.316 61.300 0.363 0.000 1.045 86 I CB 1.965 40.082 38.000 0.194 0.000 1.236 86 I HN 0.421 nan 8.210 nan 0.000 0.429 87 L N 3.656 125.047 121.223 0.280 0.000 2.456 87 L HA 0.869 5.209 4.340 0.000 0.000 0.257 87 L C 0.333 177.246 176.870 0.071 0.000 1.162 87 L CA 0.428 55.319 54.840 0.085 0.000 0.808 87 L CB 1.372 43.450 42.059 0.033 0.000 1.136 87 L HN 1.006 nan 8.230 nan 0.000 0.466 88 A N 1.612 124.427 122.820 -0.009 0.000 2.536 88 A HA 0.740 5.060 4.320 0.000 0.000 0.293 88 A C -1.506 176.011 177.584 -0.113 0.000 1.119 88 A CA -0.663 51.358 52.037 -0.027 0.000 0.654 88 A CB 1.290 20.409 19.000 0.199 0.000 1.291 88 A HN 0.513 nan 8.150 nan 0.000 0.439 89 K N 0.348 120.651 120.400 -0.162 0.000 2.464 89 K HA 0.627 4.947 4.320 0.000 0.000 0.253 89 K C -1.912 174.632 176.600 -0.093 0.000 0.933 89 K CA -0.407 55.798 56.287 -0.137 0.000 0.801 89 K CB 1.995 34.413 32.500 -0.138 0.000 1.271 89 K HN 0.802 nan 8.250 nan 0.000 0.430 90 D N 0.805 121.159 120.400 -0.077 0.000 2.792 90 D HA 0.267 4.907 4.640 0.000 0.000 0.335 90 D C -1.535 174.740 176.300 -0.043 0.000 1.353 90 D CA -0.448 53.546 54.000 -0.010 0.000 0.839 90 D CB 1.385 42.233 40.800 0.081 0.000 1.396 90 D HN 0.575 nan 8.370 nan 0.000 0.479 91 N N -0.201 118.494 118.700 -0.008 0.000 2.473 91 N HA 0.476 5.216 4.740 0.000 0.000 0.291 91 N C -0.754 174.733 175.510 -0.039 0.000 1.083 91 N CA -0.264 52.770 53.050 -0.027 0.000 0.951 91 N CB 1.901 40.387 38.487 -0.001 0.000 1.164 91 N HN 0.098 nan 8.380 nan 0.000 0.480 92 V N 2.021 121.891 119.914 -0.073 0.000 2.409 92 V HA 0.295 4.415 4.120 0.000 0.000 0.291 92 V C 0.004 176.053 176.094 -0.076 0.000 1.020 92 V CA -0.960 61.284 62.300 -0.093 0.000 0.848 92 V CB 1.512 33.236 31.823 -0.165 0.000 0.990 92 V HN 0.599 nan 8.190 nan 0.000 0.430 93 N N 4.566 123.243 118.700 -0.038 0.000 2.485 93 N HA 0.284 5.024 4.740 0.000 0.000 0.243 93 N C -1.250 174.240 175.510 -0.034 0.000 0.987 93 N CA -0.421 52.614 53.050 -0.025 0.000 0.940 93 N CB 1.551 40.047 38.487 0.015 0.000 1.122 93 N HN 0.556 nan 8.380 nan 0.000 0.509 94 L N 3.997 125.171 121.223 -0.082 0.000 2.283 94 L HA 0.433 4.773 4.340 0.000 0.000 0.281 94 L C 1.057 177.926 176.870 -0.002 0.000 1.033 94 L CA 0.156 54.935 54.840 -0.102 0.000 0.848 94 L CB 0.460 42.315 42.059 -0.339 0.000 1.226 94 L HN 0.753 nan 8.230 nan 0.000 0.429 95 G N 3.188 112.042 108.800 0.090 0.000 2.225 95 G HA2 -0.078 3.882 3.960 0.000 0.000 0.267 95 G HA3 -0.078 3.882 3.960 0.000 0.000 0.267 95 G C 0.998 175.955 174.900 0.096 0.000 1.024 95 G CA 0.554 45.735 45.100 0.135 0.000 0.784 95 G HN 1.877 nan 8.290 nan 0.000 0.507 96 G N -1.959 106.877 108.800 0.060 0.000 2.213 96 G HA2 -0.176 3.784 3.960 0.000 0.000 0.236 96 G HA3 -0.176 3.784 3.960 0.000 0.000 0.236 96 G C 0.383 175.302 174.900 0.031 0.000 0.991 96 G CA 0.268 45.397 45.100 0.048 0.000 0.629 96 G HN 1.390 nan 8.290 nan 0.000 0.517 97 L N 1.312 122.546 121.223 0.018 0.000 2.261 97 L HA 0.617 4.957 4.340 0.000 0.000 0.289 97 L C 0.321 177.172 176.870 -0.031 0.000 1.059 97 L CA -0.934 53.903 54.840 -0.005 0.000 0.816 97 L CB 1.328 43.380 42.059 -0.012 0.000 1.191 97 L HN 0.134 nan 8.230 nan 0.000 0.431 98 L N 6.080 127.291 121.223 -0.020 0.000 2.295 98 L HA 0.387 4.727 4.340 0.000 0.000 0.288 98 L C -0.062 176.783 176.870 -0.043 0.000 1.079 98 L CA 0.140 54.964 54.840 -0.027 0.000 0.830 98 L CB 0.332 42.386 42.059 -0.009 0.000 1.200 98 L HN 0.372 nan 8.230 nan 0.000 0.438 99 I N 5.512 126.041 120.570 -0.070 0.000 2.379 99 I HA 0.160 4.330 4.170 0.000 0.000 0.290 99 I C 0.324 176.402 176.117 -0.065 0.000 1.063 99 I CA -0.154 61.098 61.300 -0.081 0.000 1.351 99 I CB 0.148 38.073 38.000 -0.125 0.000 1.410 99 I HN 0.515 nan 8.210 nan 0.000 0.505 100 K N 4.534 124.903 120.400 -0.051 0.000 2.156 100 K HA 0.461 4.781 4.320 0.000 0.000 0.271 100 K C 0.777 177.346 176.600 -0.053 0.000 0.995 100 K CA -0.306 55.956 56.287 -0.042 0.000 0.890 100 K CB 1.488 33.971 32.500 -0.028 0.000 1.073 100 K HN 0.890 nan 8.250 nan 0.000 0.454 101 G N 1.944 110.711 108.800 -0.055 0.000 2.246 101 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 101 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 101 G C -0.088 174.761 174.900 -0.086 0.000 1.055 101 G CA 0.205 45.265 45.100 -0.066 0.000 0.851 101 G HN 0.529 nan 8.290 nan 0.000 0.500 102 Q N 0.556 120.294 119.800 -0.104 0.000 2.332 102 Q HA 0.533 4.873 4.340 0.000 0.000 0.263 102 Q C 0.554 176.465 176.000 -0.147 0.000 0.979 102 Q CA 0.431 56.155 55.803 -0.132 0.000 0.885 102 Q CB 0.505 29.148 28.738 -0.159 0.000 1.218 102 Q HN 0.216 nan 8.270 nan 0.000 0.405 103 T N 6.027 120.490 114.554 -0.151 0.000 2.737 103 T HA 0.414 4.764 4.350 0.000 0.000 0.296 103 T C 0.009 174.579 174.700 -0.216 0.000 0.922 103 T CA -0.278 61.725 62.100 -0.161 0.000 1.079 103 T CB -0.551 68.233 68.868 -0.140 0.000 0.892 103 T HN 0.560 nan 8.240 nan 0.000 0.514 104 I N 0.439 120.865 120.570 -0.239 0.000 2.493 104 I HA 0.647 4.817 4.170 0.000 0.000 0.298 104 I C -0.324 175.603 176.117 -0.317 0.000 0.998 104 I CA -1.055 60.058 61.300 -0.312 0.000 1.137 104 I CB 1.889 39.656 38.000 -0.389 0.000 1.310 104 I HN 0.374 nan 8.210 nan 0.000 0.445 105 E N 6.533 126.477 120.200 -0.426 0.000 2.092 105 E HA 0.460 4.810 4.350 0.000 0.000 0.271 105 E C -1.179 175.312 176.600 -0.182 0.000 0.919 105 E CA -0.568 55.450 56.400 -0.638 0.000 0.760 105 E CB 1.867 30.658 29.700 -1.515 0.000 1.106 105 E HN 0.522 nan 8.360 nan 0.000 0.408 106 L N 2.511 123.844 121.223 0.183 0.000 2.265 106 L HA 0.451 4.791 4.340 0.000 0.000 0.288 106 L C 0.456 177.651 176.870 0.540 0.000 1.058 106 L CA -0.857 54.170 54.840 0.312 0.000 0.809 106 L CB 0.914 43.120 42.059 0.246 0.000 1.179 106 L HN 0.508 nan 8.230 nan 0.000 0.429 107 A N 3.624 126.741 122.820 0.494 0.000 2.440 107 A HA 0.244 4.564 4.320 0.000 0.000 0.251 107 A C 0.787 178.440 177.584 0.116 0.000 1.089 107 A CA -0.098 52.114 52.037 0.291 0.000 0.779 107 A CB 0.445 19.598 19.000 0.255 0.000 1.022 107 A HN 0.921 nan 8.150 nan 0.000 0.492 108 K N 0.516 120.893 120.400 -0.038 0.000 2.350 108 K HA 0.141 4.461 4.320 0.000 0.000 0.196 108 K C 0.128 176.689 176.600 -0.065 0.000 1.084 108 K CA 0.505 56.766 56.287 -0.043 0.000 0.967 108 K CB 0.309 32.759 32.500 -0.083 0.000 0.950 108 K HN 0.673 nan 8.250 nan 0.000 0.512 109 R N 1.035 121.453 120.500 -0.137 0.000 2.725 109 R HA 0.284 4.624 4.340 0.000 0.000 0.277 109 R C -1.129 175.082 176.300 -0.148 0.000 0.987 109 R CA -0.579 55.451 56.100 -0.117 0.000 0.901 109 R CB 1.883 32.101 30.300 -0.137 0.000 1.207 109 R HN 0.202 nan 8.270 nan 0.000 0.463 110 E N 0.287 120.461 120.200 -0.042 0.000 2.392 110 E HA 0.655 5.005 4.350 0.000 0.000 0.279 110 E C -1.221 175.475 176.600 0.161 0.000 0.964 110 E CA -1.037 55.385 56.400 0.037 0.000 0.777 110 E CB 1.735 31.501 29.700 0.110 0.000 1.249 110 E HN 0.546 nan 8.360 nan 0.000 0.449 111 A N 1.144 124.140 122.820 0.293 0.000 2.466 111 A HA 0.465 4.785 4.320 0.000 0.000 0.238 111 A C 1.189 178.865 177.584 0.153 0.000 1.074 111 A CA 0.445 52.585 52.037 0.171 0.000 0.774 111 A CB 0.339 19.399 19.000 0.101 0.000 1.015 111 A HN 0.902 nan 8.150 nan 0.000 0.498 112 A N 1.001 123.860 122.820 0.065 0.000 2.015 112 A HA -0.024 4.296 4.320 0.000 0.000 0.219 112 A C 2.252 179.853 177.584 0.029 0.000 1.163 112 A CA 2.014 54.084 52.037 0.054 0.000 0.646 112 A CB -0.962 18.055 19.000 0.028 0.000 0.806 112 A HN 1.568 nan 8.150 nan 0.000 0.448 113 S N -1.165 114.502 115.700 -0.055 0.000 2.447 113 S HA -0.049 4.421 4.470 0.000 0.000 0.233 113 S C 1.597 176.128 174.600 -0.115 0.000 1.006 113 S CA 1.033 59.158 58.200 -0.126 0.000 0.957 113 S CB -0.714 62.349 63.200 -0.229 0.000 0.773 113 S HN 0.514 nan 8.310 nan 0.000 0.507 114 F N 1.917 121.927 119.950 0.100 0.000 2.219 114 F HA 0.245 4.772 4.527 -0.000 0.000 0.294 114 F C 2.887 178.743 175.800 0.094 0.000 1.086 114 F CA 0.406 58.490 58.000 0.140 0.000 1.330 114 F CB -0.491 38.692 39.000 0.305 0.000 1.047 114 F HN 0.268 nan 8.300 nan 0.000 0.495 115 A N -0.162 122.819 122.820 0.269 0.000 1.978 115 A HA -0.208 4.112 4.320 0.000 0.000 0.220 115 A C 2.103 179.743 177.584 0.094 0.000 1.170 115 A CA 2.097 54.232 52.037 0.163 0.000 0.636 115 A CB -0.948 18.129 19.000 0.127 0.000 0.810 115 A HN 0.396 nan 8.150 nan 0.000 0.448 116 S N -1.484 114.257 115.700 0.069 0.000 2.540 116 S HA 0.417 4.887 4.470 0.000 0.000 0.218 116 S C 1.026 175.632 174.600 0.011 0.000 0.977 116 S CA 0.274 58.496 58.200 0.037 0.000 0.918 116 S CB -0.212 63.006 63.200 0.031 0.000 0.806 116 S HN 0.655 nan 8.310 nan 0.000 0.496 117 G N 2.196 110.989 108.800 -0.011 0.000 2.537 117 G HA2 0.516 4.476 3.960 0.000 0.000 0.297 117 G HA3 0.516 4.476 3.960 0.000 0.000 0.297 117 G C -1.541 173.220 174.900 -0.232 0.000 1.310 117 G CA -1.302 43.721 45.100 -0.128 0.000 1.027 117 G HN 0.223 nan 8.290 nan 0.000 0.505 118 P HA 0.037 nan 4.420 nan 0.000 0.235 118 P C -0.078 176.869 177.300 -0.589 0.000 1.177 118 P CA 0.039 62.802 63.100 -0.563 0.000 0.785 118 P CB 0.297 31.480 31.700 -0.861 0.000 0.885 119 N N 1.427 119.861 118.700 -0.443 0.000 2.525 119 N HA 0.028 4.768 4.740 0.000 0.000 0.271 119 N C 0.488 175.874 175.510 -0.207 0.000 1.194 119 N CA 0.132 52.973 53.050 -0.348 0.000 0.964 119 N CB 0.789 39.147 38.487 -0.215 0.000 1.126 119 N HN 0.051 nan 8.380 nan 0.000 0.452 120 D N -0.270 120.017 120.400 -0.188 0.000 2.379 120 D HA 0.208 4.848 4.640 0.000 0.000 0.208 120 D C 1.107 177.262 176.300 -0.242 0.000 1.065 120 D CA 0.322 54.285 54.000 -0.062 0.000 0.848 120 D CB 0.844 41.725 40.800 0.135 0.000 0.949 120 D HN 0.682 nan 8.370 nan 0.000 0.509 121 G N -0.045 108.427 108.800 -0.546 0.000 2.344 121 G HA2 0.348 4.308 3.960 0.000 0.000 0.282 121 G HA3 0.348 4.308 3.960 0.000 0.000 0.282 121 G C -2.158 172.124 174.900 -1.030 0.000 1.281 121 G CA -0.828 43.511 45.100 -1.268 0.000 0.877 121 G HN 0.011 nan 8.290 nan 0.000 0.494 122 L N -0.042 120.464 121.223 -1.196 0.000 2.371 122 L HA 0.770 5.110 4.340 0.000 0.000 0.262 122 L C -0.744 175.848 176.870 -0.462 0.000 1.006 122 L CA -0.871 53.587 54.840 -0.638 0.000 0.818 122 L CB 2.079 43.829 42.059 -0.516 0.000 1.354 122 L HN 0.584 nan 8.230 nan 0.000 0.415 123 L N 2.126 123.148 121.223 -0.336 0.000 2.318 123 L HA 0.690 5.030 4.340 0.000 0.000 0.277 123 L C -0.175 176.510 176.870 -0.308 0.000 1.008 123 L CA -0.100 54.488 54.840 -0.420 0.000 0.846 123 L CB 0.627 42.258 42.059 -0.712 0.000 1.220 123 L HN 0.638 nan 8.230 nan 0.000 0.423 124 G N 5.032 113.707 108.800 -0.209 0.000 2.377 124 G HA2 0.532 4.492 3.960 0.000 0.000 0.299 124 G HA3 0.532 4.492 3.960 0.000 0.000 0.299 124 G C -0.027 174.798 174.900 -0.125 0.000 1.150 124 G CA -0.432 44.617 45.100 -0.086 0.000 0.847 124 G HN 0.692 nan 8.290 nan 0.000 0.501 125 L N 2.581 123.771 121.223 -0.055 0.000 3.202 125 L HA 0.314 4.654 4.340 0.000 0.000 0.278 125 L C 1.336 178.345 176.870 0.231 0.000 1.268 125 L CA -0.440 54.375 54.840 -0.042 0.000 1.034 125 L CB 0.426 42.348 42.059 -0.229 0.000 1.407 125 L HN 0.625 nan 8.230 nan 0.000 0.581 126 G N -0.686 108.222 108.800 0.180 0.000 2.537 126 G HA2 0.472 4.432 3.960 0.000 0.000 0.297 126 G HA3 0.472 4.432 3.960 0.000 0.000 0.297 126 G C -0.551 174.267 174.900 -0.136 0.000 1.310 126 G CA -0.452 44.753 45.100 0.175 0.000 1.027 126 G HN -0.103 nan 8.290 nan 0.000 0.505 127 F N -0.317 119.558 119.950 -0.125 0.000 2.403 127 F HA 0.181 4.708 4.527 -0.000 0.000 0.320 127 F C 1.674 177.409 175.800 -0.108 0.000 1.176 127 F CA -0.209 57.692 58.000 -0.165 0.000 1.206 127 F CB 0.957 39.784 39.000 -0.288 0.000 1.235 127 F HN 0.509 nan 8.300 nan 0.000 0.565 128 D N -2.083 118.356 120.400 0.066 0.000 2.349 128 D HA -0.085 4.555 4.640 0.000 0.000 0.224 128 D C 1.529 177.819 176.300 -0.016 0.000 1.029 128 D CA 0.759 54.763 54.000 0.006 0.000 0.879 128 D CB -1.198 39.596 40.800 -0.008 0.000 0.906 128 D HN 0.577 nan 8.370 nan 0.000 0.528 129 T N -0.991 113.548 114.554 -0.024 0.000 3.035 129 T HA -0.082 4.268 4.350 0.000 0.000 0.268 129 T C 1.712 176.354 174.700 -0.097 0.000 1.109 129 T CA 0.589 62.643 62.100 -0.076 0.000 1.119 129 T CB -0.680 68.115 68.868 -0.123 0.000 0.900 129 T HN 0.532 nan 8.240 nan 0.000 0.503 130 I N 0.837 121.353 120.570 -0.090 0.000 3.856 130 I HA 0.351 4.521 4.170 0.000 0.000 0.333 130 I C 0.232 176.333 176.117 -0.027 0.000 1.525 130 I CA -0.956 60.291 61.300 -0.088 0.000 1.173 130 I CB -0.403 37.505 38.000 -0.154 0.000 1.175 130 I HN 0.010 nan 8.210 nan 0.000 0.424 131 T N -1.566 112.974 114.554 -0.024 0.000 2.898 131 T HA 0.136 4.486 4.350 0.000 0.000 0.301 131 T C 1.522 176.220 174.700 -0.003 0.000 1.049 131 T CA 0.226 62.318 62.100 -0.014 0.000 1.095 131 T CB 1.393 70.240 68.868 -0.034 0.000 0.976 131 T HN 0.433 nan 8.240 nan 0.000 0.539 132 T N -0.570 113.993 114.554 0.015 0.000 2.951 132 T HA 0.034 4.384 4.350 0.000 0.000 0.268 132 T C 0.672 175.393 174.700 0.035 0.000 1.073 132 T CA 0.308 62.431 62.100 0.039 0.000 1.134 132 T CB -0.268 68.654 68.868 0.089 0.000 0.884 132 T HN 0.474 nan 8.240 nan 0.000 0.479 133 V N 1.954 121.881 119.914 0.022 0.000 2.398 133 V HA 0.446 4.566 4.120 0.000 0.000 0.286 133 V C 0.385 176.474 176.094 -0.008 0.000 1.026 133 V CA -1.291 61.019 62.300 0.017 0.000 0.868 133 V CB 1.299 33.135 31.823 0.023 0.000 0.982 133 V HN 0.341 nan 8.190 nan 0.000 0.443 134 R N 2.769 123.264 120.500 -0.008 0.000 2.522 134 R HA 0.411 4.751 4.340 0.000 0.000 0.284 134 R C 1.250 177.537 176.300 -0.021 0.000 1.032 134 R CA 1.308 57.398 56.100 -0.017 0.000 1.049 134 R CB 0.285 30.576 30.300 -0.016 0.000 0.956 134 R HN 1.153 nan 8.270 nan 0.000 0.422 135 G N 2.006 110.790 108.800 -0.027 0.000 2.175 135 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 135 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 135 G C -0.201 174.676 174.900 -0.038 0.000 0.982 135 G CA -0.059 45.023 45.100 -0.030 0.000 0.641 135 G HN 0.507 nan 8.290 nan 0.000 0.527 136 V N 2.105 121.993 119.914 -0.044 0.000 2.498 136 V HA 0.484 4.604 4.120 0.000 0.000 0.279 136 V C 0.226 176.284 176.094 -0.061 0.000 1.048 136 V CA -0.617 61.647 62.300 -0.061 0.000 0.967 136 V CB 1.646 33.423 31.823 -0.075 0.000 0.988 136 V HN 0.194 nan 8.190 nan 0.000 0.473 137 K N 3.422 123.781 120.400 -0.069 0.000 2.211 137 K HA 0.377 4.697 4.320 0.000 0.000 0.275 137 K C 0.396 176.942 176.600 -0.089 0.000 1.024 137 K CA -0.275 55.973 56.287 -0.065 0.000 0.887 137 K CB 1.510 33.976 32.500 -0.057 0.000 1.084 137 K HN 0.902 nan 8.250 nan 0.000 0.463 138 T N -0.301 114.200 114.554 -0.087 0.000 2.766 138 T HA 0.146 4.496 4.350 0.000 0.000 0.295 138 T C -1.663 172.953 174.700 -0.140 0.000 1.024 138 T CA -1.278 60.752 62.100 -0.118 0.000 1.018 138 T CB 0.599 69.407 68.868 -0.099 0.000 1.002 138 T HN 0.157 nan 8.240 nan 0.000 0.532 139 P HA -0.065 nan 4.420 nan 0.000 0.216 139 P C 1.932 179.117 177.300 -0.191 0.000 1.150 139 P CA 1.062 64.023 63.100 -0.232 0.000 0.837 139 P CB -0.044 31.449 31.700 -0.344 0.000 0.786 140 M N -0.704 118.806 119.600 -0.150 0.000 2.132 140 M HA -0.137 4.343 4.480 0.000 0.000 0.263 140 M C 1.430 177.723 176.300 -0.012 0.000 1.065 140 M CA 1.759 57.032 55.300 -0.045 0.000 1.122 140 M CB -1.500 31.130 32.600 0.051 0.000 1.365 140 M HN -0.048 nan 8.290 nan 0.000 0.411 141 D N 0.559 120.942 120.400 -0.030 0.000 2.116 141 D HA -0.166 4.474 4.640 0.000 0.000 0.193 141 D C 1.681 177.968 176.300 -0.022 0.000 0.998 141 D CA 1.194 55.186 54.000 -0.013 0.000 0.836 141 D CB -0.545 40.240 40.800 -0.025 0.000 0.951 141 D HN 0.309 nan 8.370 nan 0.000 0.449 142 N N 0.263 118.931 118.700 -0.052 0.000 2.188 142 N HA -0.048 4.692 4.740 0.000 0.000 0.184 142 N C 2.095 177.577 175.510 -0.046 0.000 1.018 142 N CA 0.261 53.277 53.050 -0.057 0.000 0.858 142 N CB -0.288 38.149 38.487 -0.084 0.000 0.989 142 N HN 0.254 nan 8.380 nan 0.000 0.426 143 L N 0.500 121.693 121.223 -0.051 0.000 2.093 143 L HA -0.074 4.266 4.340 0.000 0.000 0.208 143 L C 2.064 178.945 176.870 0.017 0.000 1.085 143 L CA 0.801 55.625 54.840 -0.027 0.000 0.755 143 L CB -0.287 41.752 42.059 -0.033 0.000 0.904 143 L HN 0.097 nan 8.230 nan 0.000 0.435 144 I N -0.554 120.035 120.570 0.032 0.000 2.110 144 I HA -0.278 3.892 4.170 0.000 0.000 0.236 144 I C 2.808 178.943 176.117 0.030 0.000 1.068 144 I CA 1.603 62.932 61.300 0.049 0.000 1.333 144 I CB -0.461 37.578 38.000 0.065 0.000 1.054 144 I HN 0.287 nan 8.210 nan 0.000 0.402 145 S N 0.371 116.080 115.700 0.016 0.000 2.442 145 S HA -0.217 4.253 4.470 0.000 0.000 0.236 145 S C 1.767 176.368 174.600 0.003 0.000 1.007 145 S CA 1.119 59.324 58.200 0.008 0.000 0.965 145 S CB -0.411 62.788 63.200 -0.001 0.000 0.773 145 S HN 0.517 nan 8.310 nan 0.000 0.504 146 Q N 0.201 120.000 119.800 -0.002 0.000 2.360 146 Q HA 0.296 4.636 4.340 0.000 0.000 0.202 146 Q C 1.159 177.162 176.000 0.006 0.000 0.915 146 Q CA 0.186 55.986 55.803 -0.004 0.000 0.943 146 Q CB 0.166 28.894 28.738 -0.016 0.000 1.064 146 Q HN 0.776 nan 8.270 nan 0.000 0.511 147 G N 1.343 110.152 108.800 0.015 0.000 2.198 147 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 147 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 147 G C 0.547 175.464 174.900 0.030 0.000 1.025 147 G CA 0.277 45.393 45.100 0.026 0.000 0.769 147 G HN 0.380 nan 8.290 nan 0.000 0.507 148 L N -0.473 120.766 121.223 0.027 0.000 2.395 148 L HA 0.300 4.640 4.340 0.000 0.000 0.218 148 L C 1.621 178.528 176.870 0.061 0.000 1.130 148 L CA 0.957 55.816 54.840 0.032 0.000 0.826 148 L CB -0.180 41.884 42.059 0.008 0.000 0.941 148 L HN 0.641 nan 8.230 nan 0.000 0.451 149 I N -5.069 115.547 120.570 0.077 0.000 2.647 149 I HA 0.359 4.529 4.170 0.000 0.000 0.295 149 I C 0.809 176.983 176.117 0.096 0.000 1.078 149 I CA -0.549 60.818 61.300 0.112 0.000 1.048 149 I CB 2.062 40.163 38.000 0.169 0.000 1.239 149 I HN -0.139 nan 8.210 nan 0.000 0.421 150 S N 3.459 119.216 115.700 0.094 0.000 2.492 150 S HA 0.320 4.790 4.470 0.000 0.000 0.218 150 S C 0.812 175.467 174.600 0.091 0.000 1.016 150 S CA -0.224 58.023 58.200 0.079 0.000 0.916 150 S CB -0.032 63.206 63.200 0.062 0.000 0.791 150 S HN 0.703 nan 8.310 nan 0.000 0.513 151 R N 2.069 122.638 120.500 0.115 0.000 2.562 151 R HA 0.370 4.710 4.340 0.000 0.000 0.298 151 R C -2.908 173.490 176.300 0.164 0.000 0.961 151 R CA -2.108 54.069 56.100 0.129 0.000 0.881 151 R CB 1.457 31.834 30.300 0.129 0.000 1.159 151 R HN 0.086 nan 8.270 nan 0.000 0.450 152 P HA 0.084 nan 4.420 nan 0.000 0.228 152 P C -0.483 176.968 177.300 0.251 0.000 1.748 152 P CA 0.274 63.497 63.100 0.205 0.000 0.909 152 P CB -0.473 31.332 31.700 0.177 0.000 1.882 153 I N -1.859 118.865 120.570 0.257 0.000 3.002 153 I HA 0.821 4.991 4.170 0.000 0.000 0.310 153 I C -1.302 175.011 176.117 0.327 0.000 1.087 153 I CA -1.869 59.561 61.300 0.216 0.000 1.017 153 I CB 2.338 40.429 38.000 0.152 0.000 1.226 153 I HN -0.167 nan 8.210 nan 0.000 0.443 154 F N 0.801 120.809 119.950 0.096 0.000 2.588 154 F HA 0.836 5.363 4.527 0.000 0.000 0.314 154 F C -0.449 175.314 175.800 -0.062 0.000 1.134 154 F CA -1.054 56.898 58.000 -0.080 0.000 0.961 154 F CB 0.985 39.783 39.000 -0.337 0.000 1.239 154 F HN 0.660 nan 8.300 nan 0.000 0.448 155 G N 2.208 111.010 108.800 0.004 0.000 2.335 155 G HA2 0.583 4.543 3.960 0.000 0.000 0.316 155 G HA3 0.583 4.543 3.960 0.000 0.000 0.316 155 G C -1.624 173.093 174.900 -0.304 0.000 1.129 155 G CA -0.970 44.096 45.100 -0.057 0.000 0.899 155 G HN 0.689 nan 8.290 nan 0.000 0.448 156 V N 2.927 122.428 119.914 -0.688 0.000 2.409 156 V HA 0.386 4.506 4.120 0.000 0.000 0.291 156 V C -1.107 174.470 176.094 -0.861 0.000 1.020 156 V CA -0.886 60.927 62.300 -0.812 0.000 0.848 156 V CB 1.223 32.623 31.823 -0.705 0.000 0.990 156 V HN 0.734 nan 8.190 nan 0.000 0.430 157 Y N 6.015 125.975 120.300 -0.566 0.000 2.326 157 Y HA 0.732 5.282 4.550 0.000 0.000 0.331 157 Y C -1.043 174.712 175.900 -0.242 0.000 0.962 157 Y CA -0.799 57.163 58.100 -0.231 0.000 1.167 157 Y CB 1.322 39.874 38.460 0.153 0.000 1.148 157 Y HN 0.548 nan 8.280 nan 0.000 0.463 158 L N 6.939 127.622 121.223 -0.901 0.000 2.313 158 L HA 0.664 5.004 4.340 0.000 0.000 0.283 158 L C 0.586 176.870 176.870 -0.976 0.000 1.013 158 L CA -0.913 53.327 54.840 -1.000 0.000 0.816 158 L CB 1.659 43.106 42.059 -1.020 0.000 1.236 158 L HN 0.854 nan 8.230 nan 0.000 0.419 159 G N 2.254 110.665 108.800 -0.649 0.000 2.502 159 G HA2 0.463 4.423 3.960 0.000 0.000 0.305 159 G HA3 0.463 4.423 3.960 0.000 0.000 0.305 159 G C -0.736 174.191 174.900 0.045 0.000 1.190 159 G CA -0.612 44.315 45.100 -0.288 0.000 0.933 159 G HN 0.515 nan 8.290 nan 0.000 0.503 160 K N 0.532 120.970 120.400 0.064 0.000 2.213 160 K HA 0.434 4.754 4.320 0.000 0.000 0.270 160 K C 1.066 177.707 176.600 0.068 0.000 1.002 160 K CA -0.276 56.063 56.287 0.086 0.000 0.868 160 K CB 1.945 34.488 32.500 0.071 0.000 1.093 160 K HN 0.416 nan 8.250 nan 0.000 0.454 161 A N 4.179 127.028 122.820 0.049 0.000 1.948 161 A HA -0.266 4.054 4.320 0.000 0.000 0.220 161 A C 1.968 179.561 177.584 0.014 0.000 1.177 161 A CA 1.935 53.978 52.037 0.010 0.000 0.636 161 A CB -0.496 18.488 19.000 -0.026 0.000 0.815 161 A HN 0.912 nan 8.150 nan 0.000 0.449 162 K N -0.213 120.201 120.400 0.023 0.000 2.211 162 K HA -0.153 4.167 4.320 0.000 0.000 0.204 162 K C 0.668 177.284 176.600 0.027 0.000 1.047 162 K CA 1.892 58.191 56.287 0.020 0.000 0.935 162 K CB -0.499 32.016 32.500 0.024 0.000 0.728 162 K HN 0.606 nan 8.250 nan 0.000 0.452 163 N N -0.248 118.477 118.700 0.042 0.000 2.238 163 N HA 0.186 4.926 4.740 0.000 0.000 0.222 163 N C 0.136 175.677 175.510 0.052 0.000 1.133 163 N CA 0.072 53.151 53.050 0.050 0.000 0.854 163 N CB 1.423 39.951 38.487 0.069 0.000 1.041 163 N HN 0.462 nan 8.380 nan 0.000 0.510 164 G N -0.108 108.715 108.800 0.039 0.000 2.184 164 G HA2 -0.098 3.862 3.960 0.000 0.000 0.206 164 G HA3 -0.098 3.862 3.960 0.000 0.000 0.206 164 G C 0.663 175.588 174.900 0.041 0.000 0.995 164 G CA -0.203 44.919 45.100 0.037 0.000 0.651 164 G HN 0.710 nan 8.290 nan 0.000 0.511 165 G N -0.301 108.528 108.800 0.049 0.000 2.547 165 G HA2 0.400 4.360 3.960 0.000 0.000 0.271 165 G HA3 0.400 4.360 3.960 0.000 0.000 0.271 165 G C 1.356 176.306 174.900 0.084 0.000 1.209 165 G CA 1.768 46.899 45.100 0.051 0.000 0.959 165 G HN 2.775 nan 8.290 nan 0.000 0.563 166 G N -2.149 106.693 108.800 0.070 0.000 2.725 166 G HA2 0.532 4.492 3.960 0.000 0.000 0.220 166 G HA3 0.532 4.492 3.960 0.000 0.000 0.220 166 G C 1.040 175.988 174.900 0.081 0.000 1.357 166 G CA 0.715 45.866 45.100 0.086 0.000 0.866 166 G HN 3.194 nan 8.290 nan 0.000 0.548 167 G N -1.437 107.416 108.800 0.089 0.000 2.328 167 G HA2 0.689 4.649 3.960 0.000 0.000 0.299 167 G HA3 0.689 4.649 3.960 0.000 0.000 0.299 167 G C -1.216 173.778 174.900 0.156 0.000 1.435 167 G CA 0.735 45.812 45.100 -0.038 0.000 0.865 167 G HN 1.594 nan 8.290 nan 0.000 0.601 168 E N -0.893 119.418 120.200 0.185 0.000 2.354 168 E HA 0.570 4.920 4.350 0.000 0.000 0.283 168 E C -2.009 174.682 176.600 0.152 0.000 0.938 168 E CA -0.728 55.802 56.400 0.216 0.000 0.777 168 E CB 1.844 31.695 29.700 0.251 0.000 1.222 168 E HN 0.480 nan 8.360 nan 0.000 0.423 169 Y N 2.971 123.289 120.300 0.030 0.000 2.364 169 Y HA 0.541 5.091 4.550 0.000 0.000 0.340 169 Y C -0.226 175.653 175.900 -0.035 0.000 0.975 169 Y CA -0.593 57.482 58.100 -0.042 0.000 1.089 169 Y CB 1.546 39.995 38.460 -0.018 0.000 1.192 169 Y HN 0.399 nan 8.280 nan 0.000 0.454 170 I N 4.812 125.385 120.570 0.005 0.000 2.439 170 I HA 0.262 4.432 4.170 0.000 0.000 0.283 170 I C -1.277 174.818 176.117 -0.036 0.000 1.023 170 I CA -0.532 60.809 61.300 0.068 0.000 1.100 170 I CB 0.894 38.985 38.000 0.151 0.000 1.238 170 I HN 0.405 nan 8.210 nan 0.000 0.445 171 F N 4.464 124.571 119.950 0.261 0.000 2.421 171 F HA 0.457 4.984 4.527 0.000 0.000 0.358 171 F C 1.376 177.292 175.800 0.195 0.000 1.115 171 F CA 0.001 58.146 58.000 0.242 0.000 1.160 171 F CB 1.213 40.304 39.000 0.151 0.000 1.123 171 F HN 0.731 nan 8.300 nan 0.000 0.508 172 G N 1.938 110.942 108.800 0.340 0.000 2.141 172 G HA2 0.065 4.025 3.960 0.000 0.000 0.242 172 G HA3 0.065 4.025 3.960 0.000 0.000 0.242 172 G C 0.110 175.120 174.900 0.183 0.000 0.982 172 G CA -0.265 44.981 45.100 0.243 0.000 0.662 172 G HN 1.305 nan 8.290 nan 0.000 0.527 173 G N -1.269 107.645 108.800 0.191 0.000 2.600 173 G HA2 0.899 4.859 3.960 0.000 0.000 0.293 173 G HA3 0.899 4.859 3.960 0.000 0.000 0.293 173 G C -1.017 174.030 174.900 0.245 0.000 1.408 173 G CA -0.045 45.135 45.100 0.133 0.000 0.782 173 G HN 1.643 nan 8.290 nan 0.000 0.482 174 Y N -1.426 118.957 120.300 0.138 0.000 2.625 174 Y HA 0.792 5.342 4.550 -0.000 0.000 0.338 174 Y C -1.829 174.160 175.900 0.148 0.000 1.123 174 Y CA -1.473 56.755 58.100 0.214 0.000 1.046 174 Y CB 2.279 40.904 38.460 0.275 0.000 1.299 174 Y HN 0.510 nan 8.280 nan 0.000 0.464 175 D N 0.777 121.386 120.400 0.348 0.000 2.471 175 D HA 0.233 4.873 4.640 0.000 0.000 0.245 175 D C 0.221 176.402 176.300 -0.200 0.000 1.116 175 D CA -0.288 53.731 54.000 0.032 0.000 0.853 175 D CB 1.829 42.653 40.800 0.040 0.000 1.123 175 D HN 0.699 nan 8.370 nan 0.000 0.540 176 S N 1.329 116.833 115.700 -0.327 0.000 2.607 176 S HA -0.109 4.361 4.470 0.000 0.000 0.224 176 S C 1.625 175.720 174.600 -0.843 0.000 0.969 176 S CA 0.882 58.513 58.200 -0.949 0.000 0.927 176 S CB -0.486 62.324 63.200 -0.651 0.000 0.772 176 S HN 0.533 nan 8.310 nan 0.000 0.533 177 T N -0.118 114.139 114.554 -0.496 0.000 2.985 177 T HA 0.122 4.472 4.350 0.000 0.000 0.266 177 T C 1.576 176.038 174.700 -0.396 0.000 1.076 177 T CA 0.358 62.234 62.100 -0.374 0.000 1.135 177 T CB -0.259 68.464 68.868 -0.242 0.000 0.890 177 T HN 0.210 nan 8.240 nan 0.000 0.480 178 K N 1.232 121.357 120.400 -0.459 0.000 2.486 178 K HA 0.231 4.551 4.320 0.000 0.000 0.194 178 K C 0.335 176.814 176.600 -0.202 0.000 1.033 178 K CA 0.130 56.172 56.287 -0.408 0.000 1.004 178 K CB -0.317 31.944 32.500 -0.398 0.000 0.798 178 K HN 0.722 nan 8.250 nan 0.000 0.495 179 F N 0.059 119.818 119.950 -0.318 0.000 2.650 179 F HA 0.569 5.096 4.527 -0.000 0.000 0.320 179 F C -0.821 174.906 175.800 -0.121 0.000 1.091 179 F CA -1.675 56.213 58.000 -0.186 0.000 0.962 179 F CB 1.146 40.014 39.000 -0.219 0.000 1.363 179 F HN -0.243 nan 8.300 nan 0.000 0.482 180 K N 0.921 121.455 120.400 0.224 0.000 2.422 180 K HA 0.820 5.140 4.320 0.000 0.000 0.251 180 K C -0.106 176.604 176.600 0.183 0.000 0.933 180 K CA -0.464 55.882 56.287 0.100 0.000 0.798 180 K CB 1.843 34.362 32.500 0.033 0.000 1.238 180 K HN 1.746 nan 8.250 nan 0.000 0.428 181 G N 1.268 110.137 108.800 0.115 0.000 2.584 181 G HA2 -0.208 3.752 3.960 0.000 0.000 0.229 181 G HA3 -0.208 3.752 3.960 0.000 0.000 0.229 181 G C -0.930 174.083 174.900 0.189 0.000 1.320 181 G CA -0.339 44.825 45.100 0.107 0.000 0.891 181 G HN 0.700 nan 8.290 nan 0.000 0.573 182 S N -0.174 115.606 115.700 0.132 0.000 2.554 182 S HA 0.641 5.111 4.470 0.000 0.000 0.278 182 S C 0.650 175.285 174.600 0.058 0.000 1.242 182 S CA -0.558 57.712 58.200 0.118 0.000 1.051 182 S CB 1.332 64.569 63.200 0.062 0.000 0.986 182 S HN 0.637 nan 8.310 nan 0.000 0.502 183 L N 2.198 123.413 121.223 -0.014 0.000 2.417 183 L HA 0.288 4.628 4.340 0.000 0.000 0.268 183 L C 0.494 177.334 176.870 -0.050 0.000 1.158 183 L CA -0.029 54.714 54.840 -0.163 0.000 0.819 183 L CB 0.623 42.484 42.059 -0.330 0.000 1.112 183 L HN 0.545 nan 8.230 nan 0.000 0.458 184 T N 0.941 115.492 114.554 -0.005 0.000 2.794 184 T HA 0.287 4.637 4.350 0.000 0.000 0.280 184 T C -0.114 174.572 174.700 -0.023 0.000 0.987 184 T CA -0.459 61.678 62.100 0.061 0.000 0.993 184 T CB 1.296 70.320 68.868 0.261 0.000 0.939 184 T HN 0.493 nan 8.240 nan 0.000 0.449 185 T N 3.230 117.771 114.554 -0.023 0.000 2.767 185 T HA 0.542 4.892 4.350 0.000 0.000 0.288 185 T C -0.322 174.357 174.700 -0.035 0.000 0.963 185 T CA -0.465 61.605 62.100 -0.050 0.000 1.019 185 T CB 0.660 69.509 68.868 -0.032 0.000 0.923 185 T HN 0.330 nan 8.240 nan 0.000 0.468 186 V N 6.519 126.395 119.914 -0.063 0.000 2.577 186 V HA 0.405 4.525 4.120 0.000 0.000 0.303 186 V C -2.350 173.724 176.094 -0.034 0.000 1.042 186 V CA -2.341 59.928 62.300 -0.053 0.000 0.872 186 V CB 1.796 33.565 31.823 -0.091 0.000 0.998 186 V HN 0.671 nan 8.190 nan 0.000 0.423 187 P HA 0.307 nan 4.420 nan 0.000 0.271 187 P C -0.877 176.425 177.300 0.003 0.000 1.218 187 P CA -0.066 63.029 63.100 -0.007 0.000 0.780 187 P CB 0.816 32.506 31.700 -0.018 0.000 0.901 188 I N 2.121 122.706 120.570 0.025 0.000 2.493 188 I HA 0.271 4.441 4.170 0.000 0.000 0.298 188 I C 0.157 176.238 176.117 -0.060 0.000 0.998 188 I CA -0.570 60.755 61.300 0.041 0.000 1.137 188 I CB 1.656 39.758 38.000 0.171 0.000 1.310 188 I HN 0.334 nan 8.210 nan 0.000 0.445 189 D N 4.576 124.928 120.400 -0.080 0.000 2.349 189 D HA 0.189 4.829 4.640 0.000 0.000 0.232 189 D C 0.194 176.340 176.300 -0.256 0.000 1.071 189 D CA -0.338 53.574 54.000 -0.147 0.000 0.832 189 D CB 0.669 41.410 40.800 -0.098 0.000 1.086 189 D HN 0.459 nan 8.370 nan 0.000 0.504 190 N N 1.796 120.229 118.700 -0.445 0.000 2.275 190 N HA -0.053 4.687 4.740 0.000 0.000 0.236 190 N C 0.834 176.037 175.510 -0.511 0.000 1.154 190 N CA -0.133 52.489 53.050 -0.713 0.000 0.866 190 N CB -0.022 37.470 38.487 -1.658 0.000 1.093 190 N HN 0.236 nan 8.380 nan 0.000 0.515 191 S N 1.023 116.522 115.700 -0.336 0.000 2.440 191 S HA -0.129 4.341 4.470 0.000 0.000 0.238 191 S C 1.430 175.853 174.600 -0.296 0.000 1.010 191 S CA 0.468 58.508 58.200 -0.267 0.000 0.972 191 S CB -0.307 62.782 63.200 -0.184 0.000 0.774 191 S HN 0.429 nan 8.310 nan 0.000 0.501 192 R N 0.584 120.869 120.500 -0.358 0.000 2.432 192 R HA 0.405 4.745 4.340 0.000 0.000 0.260 192 R C 1.354 177.164 176.300 -0.817 0.000 0.935 192 R CA 0.282 56.053 56.100 -0.549 0.000 1.080 192 R CB 0.098 30.055 30.300 -0.571 0.000 1.155 192 R HN 0.492 nan 8.270 nan 0.000 0.531 193 G N 0.436 108.902 108.800 -0.558 0.000 2.159 193 G HA2 -0.202 3.758 3.960 0.000 0.000 0.256 193 G HA3 -0.202 3.758 3.960 0.000 0.000 0.256 193 G C -0.239 174.511 174.900 -0.251 0.000 0.977 193 G CA -0.118 44.724 45.100 -0.429 0.000 0.652 193 G HN 0.184 nan 8.290 nan 0.000 0.531 194 W N -1.272 120.009 121.300 -0.032 0.000 2.804 194 W HA 0.692 5.352 4.660 -0.000 0.000 0.352 194 W C -0.354 176.206 176.519 0.068 0.000 1.153 194 W CA -2.187 55.210 57.345 0.085 0.000 1.119 194 W CB 0.338 29.831 29.460 0.056 0.000 1.448 194 W HN 0.071 nan 8.180 nan 0.000 0.600 195 W N 1.742 123.379 121.300 0.561 0.000 1.664 195 W HA 0.438 5.098 4.660 -0.000 0.000 0.428 195 W C 0.903 177.559 176.519 0.228 0.000 0.726 195 W CA -0.238 57.371 57.345 0.441 0.000 1.774 195 W CB -0.225 29.534 29.460 0.500 0.000 1.801 195 W HN 0.174 nan 8.180 nan 0.000 0.243 196 G N 2.677 111.632 108.800 0.259 0.000 2.432 196 G HA2 0.557 4.517 3.960 0.000 0.000 0.257 196 G HA3 0.557 4.517 3.960 0.000 0.000 0.257 196 G C -0.481 174.459 174.900 0.067 0.000 1.238 196 G CA -0.464 44.709 45.100 0.122 0.000 0.838 196 G HN 0.484 nan 8.290 nan 0.000 0.547 197 I N -1.680 118.893 120.570 0.005 0.000 3.191 197 I HA 0.769 4.939 4.170 0.000 0.000 0.313 197 I C -0.652 175.384 176.117 -0.136 0.000 1.193 197 I CA -1.043 60.221 61.300 -0.060 0.000 0.968 197 I CB 2.461 40.409 38.000 -0.086 0.000 1.262 197 I HN 0.304 nan 8.210 nan 0.000 0.456 198 T N 2.490 116.940 114.554 -0.172 0.000 2.792 198 T HA 0.543 4.893 4.350 0.000 0.000 0.280 198 T C -0.518 173.976 174.700 -0.343 0.000 0.990 198 T CA -0.430 61.523 62.100 -0.245 0.000 0.960 198 T CB 1.655 70.433 68.868 -0.151 0.000 0.939 198 T HN 0.410 nan 8.240 nan 0.000 0.439 199 V N 3.902 123.443 119.914 -0.622 0.000 2.383 199 V HA 0.185 4.305 4.120 0.000 0.000 0.275 199 V C 0.760 176.576 176.094 -0.464 0.000 1.036 199 V CA -0.450 61.428 62.300 -0.703 0.000 0.889 199 V CB 1.406 32.404 31.823 -1.374 0.000 0.985 199 V HN 0.867 nan 8.190 nan 0.000 0.459 200 D N 3.831 124.092 120.400 -0.232 0.000 2.149 200 D HA -0.013 4.627 4.640 0.000 0.000 0.201 200 D C 0.966 177.220 176.300 -0.078 0.000 0.972 200 D CA 1.105 55.033 54.000 -0.120 0.000 0.835 200 D CB 0.367 41.136 40.800 -0.051 0.000 0.966 200 D HN 0.724 nan 8.370 nan 0.000 0.476 201 R N -1.186 119.275 120.500 -0.066 0.000 2.728 201 R HA 0.651 4.991 4.340 0.000 0.000 0.274 201 R C -2.045 174.286 176.300 0.051 0.000 1.032 201 R CA -0.954 55.153 56.100 0.012 0.000 0.866 201 R CB 1.113 31.430 30.300 0.029 0.000 1.263 201 R HN -0.116 nan 8.270 nan 0.000 0.475 202 A N 0.886 123.772 122.820 0.110 0.000 2.381 202 A HA 0.680 5.000 4.320 0.000 0.000 0.299 202 A C -0.668 176.995 177.584 0.132 0.000 1.049 202 A CA -0.344 51.818 52.037 0.210 0.000 0.715 202 A CB 1.853 21.026 19.000 0.288 0.000 1.222 202 A HN 0.904 nan 8.150 nan 0.000 0.428 203 T N -1.486 113.151 114.554 0.139 0.000 2.916 203 T HA 0.767 5.117 4.350 0.000 0.000 0.292 203 T C -1.032 173.694 174.700 0.043 0.000 1.064 203 T CA -0.742 61.396 62.100 0.063 0.000 1.011 203 T CB 1.624 70.524 68.868 0.052 0.000 1.152 203 T HN 0.938 nan 8.240 nan 0.000 0.510 204 V N 2.114 122.014 119.914 -0.023 0.000 2.462 204 V HA 0.670 4.790 4.120 0.000 0.000 0.288 204 V C 1.162 177.227 176.094 -0.048 0.000 1.020 204 V CA 0.273 62.529 62.300 -0.073 0.000 0.857 204 V CB 0.373 32.036 31.823 -0.268 0.000 1.013 204 V HN 1.615 nan 8.190 nan 0.000 0.431 205 G N 5.094 113.893 108.800 -0.000 0.000 2.591 205 G HA2 -0.354 3.606 3.960 0.000 0.000 0.298 205 G HA3 -0.354 3.606 3.960 0.000 0.000 0.298 205 G C 1.040 175.941 174.900 0.001 0.000 1.195 205 G CA 1.113 46.216 45.100 0.006 0.000 0.989 205 G HN 1.457 nan 8.290 nan 0.000 0.551 206 T N -2.026 112.524 114.554 -0.006 0.000 3.107 206 T HA 0.520 4.870 4.350 0.000 0.000 0.249 206 T C 1.030 175.723 174.700 -0.012 0.000 1.096 206 T CA 1.268 63.366 62.100 -0.004 0.000 1.012 206 T CB 0.154 69.021 68.868 -0.003 0.000 0.977 206 T HN 0.743 nan 8.240 nan 0.000 0.527 207 S N 2.132 117.817 115.700 -0.026 0.000 2.499 207 S HA 0.416 4.886 4.470 0.000 0.000 0.279 207 S C 0.036 174.620 174.600 -0.027 0.000 1.219 207 S CA -0.545 57.634 58.200 -0.035 0.000 1.062 207 S CB 1.030 64.191 63.200 -0.064 0.000 0.978 207 S HN 0.420 nan 8.310 nan 0.000 0.489 208 T N 3.151 117.694 114.554 -0.017 0.000 2.782 208 T HA 0.137 4.487 4.350 0.000 0.000 0.298 208 T C 1.561 176.249 174.700 -0.019 0.000 0.944 208 T CA -0.467 61.630 62.100 -0.004 0.000 1.001 208 T CB 0.251 69.121 68.868 0.003 0.000 0.932 208 T HN 0.571 nan 8.240 nan 0.000 0.524 209 V N 0.706 120.605 119.914 -0.026 0.000 3.129 209 V HA 0.615 4.735 4.120 0.000 0.000 0.259 209 V C 0.692 176.762 176.094 -0.041 0.000 1.116 209 V CA 0.554 62.822 62.300 -0.053 0.000 1.127 209 V CB -0.790 30.978 31.823 -0.092 0.000 0.742 209 V HN 0.861 nan 8.190 nan 0.000 0.474 210 A N -0.828 121.990 122.820 -0.003 0.000 2.594 210 A HA 0.727 5.047 4.320 0.000 0.000 0.296 210 A C -0.461 177.159 177.584 0.060 0.000 1.061 210 A CA 0.220 52.263 52.037 0.010 0.000 0.689 210 A CB 1.383 20.366 19.000 -0.028 0.000 1.280 210 A HN 0.243 nan 8.150 nan 0.000 0.406 211 S N -0.119 115.622 115.700 0.068 0.000 2.690 211 S HA 0.707 5.177 4.470 0.000 0.000 0.285 211 S C 0.847 175.526 174.600 0.132 0.000 1.135 211 S CA 0.352 58.594 58.200 0.070 0.000 1.020 211 S CB 0.536 63.762 63.200 0.043 0.000 1.159 211 S HN 2.044 nan 8.310 nan 0.000 0.534 212 S N 1.039 116.778 115.700 0.065 0.000 2.560 212 S HA 0.425 4.895 4.470 0.000 0.000 0.284 212 S C -0.459 174.218 174.600 0.128 0.000 1.327 212 S CA -0.275 57.932 58.200 0.012 0.000 1.055 212 S CB -0.567 62.605 63.200 -0.046 0.000 0.868 212 S HN 0.750 nan 8.310 nan 0.000 0.506 213 F N -1.333 118.570 119.950 -0.079 0.000 2.686 213 F HA 0.734 5.261 4.527 0.000 0.000 0.311 213 F C -1.374 174.395 175.800 -0.052 0.000 1.128 213 F CA -1.382 56.587 58.000 -0.051 0.000 0.946 213 F CB 0.678 39.646 39.000 -0.054 0.000 1.336 213 F HN 0.355 nan 8.300 nan 0.000 0.457 214 D N 0.345 120.813 120.400 0.114 0.000 2.217 214 D HA 0.671 5.311 4.640 0.000 0.000 0.248 214 D C -0.125 176.282 176.300 0.179 0.000 1.008 214 D CA -0.085 53.929 54.000 0.023 0.000 0.914 214 D CB 1.870 42.718 40.800 0.080 0.000 1.182 214 D HN 1.045 nan 8.370 nan 0.000 0.451 215 G N -0.506 108.330 108.800 0.060 0.000 2.708 215 G HA2 0.643 4.603 3.960 0.000 0.000 0.289 215 G HA3 0.643 4.603 3.960 0.000 0.000 0.289 215 G C -1.248 173.699 174.900 0.078 0.000 1.416 215 G CA -0.845 44.350 45.100 0.158 0.000 0.829 215 G HN 0.502 nan 8.290 nan 0.000 0.480 216 I N -1.819 118.803 120.570 0.088 0.000 2.509 216 I HA 0.649 4.819 4.170 0.000 0.000 0.293 216 I C -0.760 175.432 176.117 0.125 0.000 1.020 216 I CA -1.176 60.177 61.300 0.089 0.000 1.088 216 I CB 2.176 40.140 38.000 -0.060 0.000 1.267 216 I HN 0.270 nan 8.210 nan 0.000 0.430 217 L N 4.963 126.330 121.223 0.240 0.000 2.325 217 L HA 0.340 4.680 4.340 0.000 0.000 0.284 217 L C -0.633 176.390 176.870 0.255 0.000 1.089 217 L CA 0.250 55.232 54.840 0.238 0.000 0.836 217 L CB 0.150 42.371 42.059 0.270 0.000 1.184 217 L HN 0.643 nan 8.230 nan 0.000 0.444 218 D N 1.674 122.174 120.400 0.167 0.000 2.469 218 D HA 0.117 4.757 4.640 0.000 0.000 0.251 218 D C 1.095 177.471 176.300 0.127 0.000 1.173 218 D CA -0.413 53.668 54.000 0.136 0.000 0.882 218 D CB 1.623 42.460 40.800 0.062 0.000 1.129 218 D HN 0.557 nan 8.370 nan 0.000 0.549 219 T N -0.017 114.610 114.554 0.122 0.000 3.035 219 T HA 0.043 4.393 4.350 0.000 0.000 0.268 219 T C 1.500 176.293 174.700 0.155 0.000 1.109 219 T CA 0.680 62.856 62.100 0.126 0.000 1.119 219 T CB 0.061 69.016 68.868 0.145 0.000 0.900 219 T HN 0.317 nan 8.240 nan 0.000 0.503 220 G N 0.442 109.327 108.800 0.140 0.000 3.448 220 G HA2 0.376 4.336 3.960 0.000 0.000 0.261 220 G HA3 0.376 4.336 3.960 0.000 0.000 0.261 220 G C -0.090 174.871 174.900 0.102 0.000 1.173 220 G CA -0.367 44.812 45.100 0.132 0.000 0.835 220 G HN 0.470 nan 8.290 nan 0.000 0.534 221 T N 0.170 114.777 114.554 0.089 0.000 2.815 221 T HA 0.311 4.661 4.350 0.000 0.000 0.289 221 T C 1.370 176.095 174.700 0.042 0.000 1.000 221 T CA -0.387 61.744 62.100 0.051 0.000 0.958 221 T CB 1.823 70.707 68.868 0.026 0.000 0.944 221 T HN 0.027 nan 8.240 nan 0.000 0.442 222 T N 3.320 117.867 114.554 -0.011 0.000 2.708 222 T HA 0.050 4.400 4.350 0.000 0.000 0.266 222 T C 0.970 175.589 174.700 -0.136 0.000 1.037 222 T CA 1.130 63.180 62.100 -0.084 0.000 1.146 222 T CB -0.116 68.605 68.868 -0.246 0.000 0.865 222 T HN 0.361 nan 8.240 nan 0.000 0.435 223 L N -0.003 121.133 121.223 -0.146 0.000 2.347 223 L HA 0.607 4.947 4.340 0.000 0.000 0.268 223 L C -0.491 176.399 176.870 0.034 0.000 1.019 223 L CA -1.355 53.428 54.840 -0.095 0.000 0.806 223 L CB 0.700 42.662 42.059 -0.160 0.000 1.339 223 L HN 0.044 nan 8.230 nan 0.000 0.463 224 L N 1.836 123.120 121.223 0.103 0.000 2.270 224 L HA 0.445 4.785 4.340 0.000 0.000 0.286 224 L C -0.635 176.349 176.870 0.190 0.000 1.059 224 L CA 0.303 55.248 54.840 0.175 0.000 0.839 224 L CB 0.036 42.233 42.059 0.230 0.000 1.221 224 L HN 0.253 nan 8.230 nan 0.000 0.431 225 I N 6.240 126.898 120.570 0.147 0.000 2.315 225 I HA 0.325 4.495 4.170 0.000 0.000 0.291 225 I C -0.388 175.827 176.117 0.163 0.000 1.006 225 I CA -0.255 61.142 61.300 0.162 0.000 1.265 225 I CB 0.914 39.003 38.000 0.148 0.000 1.387 225 I HN 0.496 nan 8.210 nan 0.000 0.475 226 L N 7.635 128.969 121.223 0.186 0.000 2.330 226 L HA 0.592 4.932 4.340 0.000 0.000 0.271 226 L C -2.418 174.514 176.870 0.104 0.000 1.013 226 L CA -2.134 52.753 54.840 0.078 0.000 0.816 226 L CB 1.386 43.459 42.059 0.024 0.000 1.287 226 L HN 0.269 nan 8.230 nan 0.000 0.435 227 P HA 0.095 nan 4.420 nan 0.000 0.267 227 P C -0.246 177.073 177.300 0.032 0.000 1.200 227 P CA 0.012 63.133 63.100 0.035 0.000 0.772 227 P CB 0.474 32.170 31.700 -0.007 0.000 0.855 228 N N 1.798 120.516 118.700 0.030 0.000 2.036 228 N HA -0.261 4.479 4.740 0.000 0.000 0.199 228 N C 1.277 176.765 175.510 -0.037 0.000 1.036 228 N CA 1.612 54.647 53.050 -0.025 0.000 0.870 228 N CB -0.575 37.857 38.487 -0.093 0.000 1.055 228 N HN 0.479 nan 8.380 nan 0.000 0.436 229 N N 0.699 119.374 118.700 -0.043 0.000 2.166 229 N HA -0.079 4.661 4.740 0.000 0.000 0.186 229 N C 1.733 177.206 175.510 -0.061 0.000 1.019 229 N CA 0.863 53.884 53.050 -0.047 0.000 0.856 229 N CB -0.283 38.179 38.487 -0.041 0.000 0.993 229 N HN 0.383 nan 8.380 nan 0.000 0.426 230 I N 1.067 121.580 120.570 -0.095 0.000 2.202 230 I HA -0.181 3.989 4.170 0.000 0.000 0.242 230 I C 2.414 178.468 176.117 -0.104 0.000 1.091 230 I CA 0.940 62.147 61.300 -0.156 0.000 1.368 230 I CB -0.395 37.393 38.000 -0.352 0.000 1.058 230 I HN 0.032 nan 8.210 nan 0.000 0.410 231 A N 1.066 123.880 122.820 -0.009 0.000 1.883 231 A HA -0.217 4.103 4.320 0.000 0.000 0.217 231 A C 2.588 180.203 177.584 0.051 0.000 1.186 231 A CA 2.131 54.236 52.037 0.114 0.000 0.624 231 A CB -1.042 18.205 19.000 0.411 0.000 0.822 231 A HN 0.429 nan 8.150 nan 0.000 0.444 232 A N -0.941 121.917 122.820 0.064 0.000 1.917 232 A HA -0.178 4.142 4.320 0.000 0.000 0.219 232 A C 2.509 180.073 177.584 -0.034 0.000 1.182 232 A CA 2.428 54.487 52.037 0.037 0.000 0.633 232 A CB -1.058 17.943 19.000 0.003 0.000 0.819 232 A HN 0.562 nan 8.150 nan 0.000 0.448 233 S N -1.043 114.619 115.700 -0.064 0.000 2.383 233 S HA -0.101 4.369 4.470 0.000 0.000 0.227 233 S C 1.898 176.410 174.600 -0.145 0.000 1.026 233 S CA 1.459 59.605 58.200 -0.091 0.000 0.981 233 S CB -0.422 62.727 63.200 -0.086 0.000 0.818 233 S HN 0.303 nan 8.310 nan 0.000 0.472 234 V N 1.948 121.744 119.914 -0.197 0.000 2.307 234 V HA -0.094 4.026 4.120 0.000 0.000 0.245 234 V C 2.806 178.727 176.094 -0.288 0.000 1.045 234 V CA 1.688 63.795 62.300 -0.321 0.000 1.024 234 V CB -1.288 30.243 31.823 -0.487 0.000 0.651 234 V HN 0.579 nan 8.190 nan 0.000 0.449 235 A N -0.070 122.614 122.820 -0.226 0.000 1.883 235 A HA -0.259 4.061 4.320 0.000 0.000 0.217 235 A C 2.360 179.925 177.584 -0.032 0.000 1.186 235 A CA 1.944 53.924 52.037 -0.095 0.000 0.624 235 A CB -0.575 18.225 19.000 -0.333 0.000 0.822 235 A HN 0.484 nan 8.150 nan 0.000 0.444 236 R N -0.701 119.762 120.500 -0.061 0.000 2.117 236 R HA -0.162 4.178 4.340 0.000 0.000 0.243 236 R C 2.377 178.622 176.300 -0.092 0.000 1.143 236 R CA 1.242 57.315 56.100 -0.045 0.000 0.968 236 R CB -0.477 29.796 30.300 -0.045 0.000 0.863 236 R HN 0.546 nan 8.270 nan 0.000 0.444 237 A N -0.209 122.485 122.820 -0.210 0.000 2.015 237 A HA -0.137 4.183 4.320 0.000 0.000 0.219 237 A C 1.068 178.383 177.584 -0.448 0.000 1.163 237 A CA 1.106 52.914 52.037 -0.381 0.000 0.646 237 A CB -0.176 18.466 19.000 -0.597 0.000 0.806 237 A HN 0.328 nan 8.150 nan 0.000 0.448 238 Y N -1.192 119.050 120.300 -0.098 0.000 2.481 238 Y HA 0.388 4.938 4.550 0.000 0.000 0.247 238 Y C 1.614 177.528 175.900 0.023 0.000 1.151 238 Y CA -0.411 57.615 58.100 -0.123 0.000 1.238 238 Y CB -0.005 38.266 38.460 -0.316 0.000 1.179 238 Y HN 0.380 nan 8.280 nan 0.000 0.524 239 G N 0.949 109.844 108.800 0.158 0.000 2.273 239 G HA2 -0.143 3.817 3.960 0.000 0.000 0.280 239 G HA3 -0.143 3.817 3.960 0.000 0.000 0.280 239 G C 0.265 175.276 174.900 0.185 0.000 1.047 239 G CA 0.169 45.366 45.100 0.162 0.000 0.869 239 G HN 0.618 nan 8.290 nan 0.000 0.502 240 A N -0.359 122.567 122.820 0.177 0.000 2.302 240 A HA 0.889 5.209 4.320 0.000 0.000 0.285 240 A C 0.728 178.460 177.584 0.248 0.000 1.105 240 A CA 0.610 52.759 52.037 0.187 0.000 0.816 240 A CB 1.023 20.098 19.000 0.124 0.000 1.067 240 A HN 2.002 nan 8.150 nan 0.000 0.489 241 S N 1.030 116.907 115.700 0.295 0.000 2.482 241 S HA 0.429 4.899 4.470 0.000 0.000 0.303 241 S C -0.723 174.093 174.600 0.359 0.000 1.091 241 S CA -0.702 57.673 58.200 0.291 0.000 1.057 241 S CB 1.393 64.696 63.200 0.173 0.000 1.031 241 S HN 0.682 nan 8.310 nan 0.000 0.485 242 D N 1.751 122.336 120.400 0.309 0.000 2.401 242 D HA 0.091 4.731 4.640 0.000 0.000 0.254 242 D C 0.409 176.716 176.300 0.013 0.000 1.192 242 D CA 0.335 54.367 54.000 0.054 0.000 0.885 242 D CB 0.104 40.945 40.800 0.067 0.000 1.147 242 D HN 0.751 nan 8.370 nan 0.000 0.478 243 N N 1.939 120.602 118.700 -0.062 0.000 2.322 243 N HA 0.149 4.889 4.740 0.000 0.000 0.194 243 N C 1.223 176.723 175.510 -0.015 0.000 1.126 243 N CA 0.174 53.209 53.050 -0.024 0.000 0.845 243 N CB 0.446 38.910 38.487 -0.039 0.000 0.976 243 N HN 0.624 nan 8.380 nan 0.000 0.475 244 G N 2.274 111.084 108.800 0.017 0.000 2.175 244 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 244 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 244 G C 0.208 175.133 174.900 0.041 0.000 0.979 244 G CA 0.991 46.127 45.100 0.059 0.000 0.663 244 G HN 0.621 nan 8.290 nan 0.000 0.533 245 D N -1.440 118.932 120.400 -0.046 0.000 2.623 245 D HA 0.433 5.073 4.640 0.000 0.000 0.252 245 D C 1.437 177.566 176.300 -0.285 0.000 1.294 245 D CA 0.102 54.036 54.000 -0.109 0.000 0.824 245 D CB -0.343 40.406 40.800 -0.085 0.000 1.070 245 D HN 1.413 nan 8.370 nan 0.000 0.487 246 G N 0.196 108.626 108.800 -0.617 0.000 2.176 246 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 246 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 246 G C 0.373 174.678 174.900 -0.992 0.000 0.979 246 G CA 0.542 44.858 45.100 -1.307 0.000 0.641 246 G HN 0.953 nan 8.290 nan 0.000 0.530 247 T N -2.323 111.842 114.554 -0.648 0.000 2.916 247 T HA 0.771 5.121 4.350 0.000 0.000 0.292 247 T C -0.659 173.782 174.700 -0.432 0.000 1.064 247 T CA -0.933 60.933 62.100 -0.389 0.000 1.011 247 T CB 2.569 71.330 68.868 -0.178 0.000 1.152 247 T HN 0.474 nan 8.240 nan 0.000 0.510 248 Y N -0.471 119.782 120.300 -0.078 0.000 2.524 248 Y HA 0.611 5.161 4.550 0.000 0.000 0.344 248 Y C 0.569 176.435 175.900 -0.057 0.000 1.012 248 Y CA -0.912 57.164 58.100 -0.039 0.000 1.068 248 Y CB 2.607 41.015 38.460 -0.087 0.000 1.249 248 Y HN 0.697 nan 8.280 nan 0.000 0.468 249 T N 3.874 118.538 114.554 0.184 0.000 2.771 249 T HA 0.592 4.942 4.350 0.000 0.000 0.281 249 T C -0.913 173.867 174.700 0.134 0.000 0.982 249 T CA -0.415 61.757 62.100 0.119 0.000 0.978 249 T CB 0.486 69.416 68.868 0.103 0.000 0.930 249 T HN 0.478 nan 8.240 nan 0.000 0.447 250 I N 1.350 121.983 120.570 0.105 0.000 3.042 250 I HA 0.533 4.703 4.170 0.000 0.000 0.310 250 I C 0.184 176.416 176.117 0.192 0.000 1.117 250 I CA -0.870 60.518 61.300 0.147 0.000 1.003 250 I CB 2.217 40.251 38.000 0.056 0.000 1.228 250 I HN 0.578 nan 8.210 nan 0.000 0.443 251 S N 2.456 118.342 115.700 0.310 0.000 2.549 251 S HA 0.014 4.484 4.470 0.000 0.000 0.286 251 S C 0.936 175.623 174.600 0.146 0.000 1.314 251 S CA -0.395 57.928 58.200 0.206 0.000 1.062 251 S CB 0.535 63.835 63.200 0.168 0.000 0.865 251 S HN 0.733 nan 8.310 nan 0.000 0.498 252 c N 2.847 121.479 118.600 0.053 0.000 2.481 252 c HA 0.113 4.683 4.570 0.000 0.000 0.275 252 c C 1.092 175.162 174.090 -0.034 0.000 1.419 252 c CA 0.013 56.356 56.329 0.023 0.000 1.773 252 c CB -1.300 41.214 42.510 0.005 0.000 1.862 252 c HN 0.904 nan 8.230 nan 0.000 0.530 253 D N 0.854 121.191 120.400 -0.105 0.000 2.494 253 D HA 0.091 4.731 4.640 0.000 0.000 0.217 253 D C 1.326 177.344 176.300 -0.471 0.000 1.153 253 D CA 0.166 54.046 54.000 -0.200 0.000 0.954 253 D CB 0.600 41.305 40.800 -0.158 0.000 1.034 253 D HN 0.437 nan 8.370 nan 0.000 0.518 254 T N -0.861 113.470 114.554 -0.371 0.000 3.118 254 T HA -0.125 4.226 4.350 0.000 0.000 0.260 254 T C 1.903 176.428 174.700 -0.291 0.000 1.139 254 T CA 0.700 62.542 62.100 -0.429 0.000 1.085 254 T CB -0.238 68.670 68.868 0.067 0.000 0.934 254 T HN 0.224 nan 8.240 nan 0.000 0.518 255 S N 1.923 117.487 115.700 -0.227 0.000 2.420 255 S HA -0.001 4.469 4.470 0.000 0.000 0.237 255 S C 2.160 176.698 174.600 -0.103 0.000 1.023 255 S CA 0.781 58.910 58.200 -0.117 0.000 0.991 255 S CB -0.725 62.420 63.200 -0.092 0.000 0.792 255 S HN 0.740 nan 8.310 nan 0.000 0.488 256 A N -0.071 122.626 122.820 -0.204 0.000 2.267 256 A HA 0.475 4.795 4.320 0.000 0.000 0.213 256 A C 0.500 178.139 177.584 0.092 0.000 1.192 256 A CA -0.653 51.341 52.037 -0.072 0.000 0.851 256 A CB -0.349 18.599 19.000 -0.087 0.000 0.881 256 A HN 0.541 nan 8.150 nan 0.000 0.494 257 F N 0.958 120.977 119.950 0.115 0.000 2.459 257 F HA 0.248 4.775 4.527 -0.000 0.000 0.346 257 F C 0.866 176.773 175.800 0.178 0.000 1.128 257 F CA -0.317 57.803 58.000 0.199 0.000 1.268 257 F CB 0.773 39.874 39.000 0.170 0.000 1.161 257 F HN -0.051 nan 8.300 nan 0.000 0.583 258 K N 3.555 124.228 120.400 0.454 0.000 2.118 258 K HA 0.319 4.639 4.320 0.000 0.000 0.267 258 K C -2.370 174.412 176.600 0.304 0.000 0.991 258 K CA -1.760 54.688 56.287 0.268 0.000 0.916 258 K CB 0.978 33.575 32.500 0.162 0.000 1.041 258 K HN 0.213 nan 8.250 nan 0.000 0.455 259 P HA 0.009 nan 4.420 nan 0.000 0.274 259 P C -0.986 176.421 177.300 0.178 0.000 1.231 259 P CA -0.521 62.680 63.100 0.169 0.000 0.790 259 P CB 0.545 32.309 31.700 0.107 0.000 0.951 260 L N 3.611 124.930 121.223 0.159 0.000 2.278 260 L HA 0.271 4.611 4.340 0.000 0.000 0.287 260 L C -0.813 176.112 176.870 0.092 0.000 1.072 260 L CA -0.227 54.695 54.840 0.137 0.000 0.819 260 L CB 0.397 42.516 42.059 0.099 0.000 1.176 260 L HN 0.043 nan 8.230 nan 0.000 0.435 261 V N 6.193 126.204 119.914 0.162 0.000 2.417 261 V HA 0.423 4.543 4.120 0.000 0.000 0.291 261 V C -0.330 176.018 176.094 0.423 0.000 1.024 261 V CA -0.494 61.932 62.300 0.211 0.000 0.861 261 V CB 1.186 33.093 31.823 0.139 0.000 0.985 261 V HN 0.453 nan 8.190 nan 0.000 0.436 262 F N 2.438 122.518 119.950 0.217 0.000 2.420 262 F HA 0.477 5.004 4.527 -0.000 0.000 0.342 262 F C 0.708 176.628 175.800 0.201 0.000 1.113 262 F CA -1.013 57.115 58.000 0.213 0.000 1.059 262 F CB 1.877 41.027 39.000 0.250 0.000 1.128 262 F HN 0.425 nan 8.300 nan 0.000 0.475 263 S N 5.492 121.347 115.700 0.258 0.000 2.423 263 S HA 0.678 5.148 4.470 0.000 0.000 0.317 263 S C -0.648 174.039 174.600 0.145 0.000 1.065 263 S CA -0.441 57.854 58.200 0.159 0.000 1.111 263 S CB -0.564 62.682 63.200 0.077 0.000 0.968 263 S HN 0.429 nan 8.310 nan 0.000 0.474 264 I N 4.413 125.153 120.570 0.283 0.000 2.406 264 I HA 0.365 4.535 4.170 0.000 0.000 0.290 264 I C 0.406 176.645 176.117 0.204 0.000 0.999 264 I CA -0.904 60.522 61.300 0.209 0.000 1.124 264 I CB 1.435 39.554 38.000 0.197 0.000 1.289 264 I HN 0.649 nan 8.210 nan 0.000 0.441 265 N N 4.868 123.615 118.700 0.078 0.000 2.707 265 N HA -0.226 4.514 4.740 0.000 0.000 0.253 265 N C 0.906 176.457 175.510 0.067 0.000 0.998 265 N CA 1.388 54.472 53.050 0.057 0.000 0.751 265 N CB -0.584 37.933 38.487 0.050 0.000 0.920 265 N HN 1.133 nan 8.380 nan 0.000 0.539 266 G N -2.838 105.992 108.800 0.050 0.000 2.205 266 G HA2 -0.058 3.902 3.960 0.000 0.000 0.261 266 G HA3 -0.058 3.902 3.960 0.000 0.000 0.261 266 G C 0.232 175.131 174.900 -0.002 0.000 0.980 266 G CA 0.679 45.793 45.100 0.023 0.000 0.632 266 G HN 1.254 nan 8.290 nan 0.000 0.533 267 A N -0.523 122.301 122.820 0.007 0.000 2.386 267 A HA 0.883 5.203 4.320 0.000 0.000 0.308 267 A C 0.122 177.508 177.584 -0.330 0.000 1.128 267 A CA 0.406 52.327 52.037 -0.194 0.000 0.789 267 A CB 1.519 20.364 19.000 -0.258 0.000 1.325 267 A HN 0.907 nan 8.150 nan 0.000 0.437 268 S N 0.242 115.638 115.700 -0.506 0.000 2.457 268 S HA 0.688 5.158 4.470 0.000 0.000 0.289 268 S C -1.214 172.979 174.600 -0.678 0.000 1.163 268 S CA 0.048 58.026 58.200 -0.371 0.000 1.078 268 S CB -0.174 62.920 63.200 -0.176 0.000 0.987 268 S HN 0.395 nan 8.310 nan 0.000 0.482 269 F N 2.189 122.233 119.950 0.156 0.000 2.551 269 F HA 0.515 5.042 4.527 0.000 0.000 0.316 269 F C 0.262 176.144 175.800 0.137 0.000 1.089 269 F CA -0.891 57.199 58.000 0.150 0.000 0.915 269 F CB 1.763 40.944 39.000 0.302 0.000 1.186 269 F HN 0.482 nan 8.300 nan 0.000 0.456 270 Q N 0.369 120.265 119.800 0.161 0.000 2.544 270 Q HA 0.835 5.175 4.340 0.000 0.000 0.291 270 Q C -2.044 173.928 176.000 -0.046 0.000 1.068 270 Q CA -1.221 54.616 55.803 0.057 0.000 0.785 270 Q CB 2.632 31.399 28.738 0.049 0.000 1.481 270 Q HN 0.395 nan 8.270 nan 0.000 0.430 271 V N 2.394 122.288 119.914 -0.035 0.000 2.328 271 V HA 0.306 4.426 4.120 0.000 0.000 0.278 271 V C 0.050 176.154 176.094 0.018 0.000 1.021 271 V CA -0.509 61.776 62.300 -0.025 0.000 0.838 271 V CB 0.788 32.600 31.823 -0.018 0.000 0.999 271 V HN 0.870 nan 8.190 nan 0.000 0.447 272 S N 5.460 121.173 115.700 0.023 0.000 2.584 272 S HA 0.260 4.730 4.470 0.000 0.000 0.270 272 S C -1.604 173.040 174.600 0.074 0.000 1.346 272 S CA -0.782 57.448 58.200 0.050 0.000 1.018 272 S CB 0.883 64.108 63.200 0.041 0.000 0.899 272 S HN 0.482 nan 8.310 nan 0.000 0.542 273 P HA -0.220 nan 4.420 nan 0.000 0.216 273 P C 1.329 178.715 177.300 0.143 0.000 1.157 273 P CA 1.800 64.997 63.100 0.161 0.000 0.880 273 P CB -0.211 31.598 31.700 0.182 0.000 0.791 274 D N -1.099 119.361 120.400 0.100 0.000 2.221 274 D HA -0.123 4.517 4.640 0.000 0.000 0.204 274 D C 1.240 177.591 176.300 0.085 0.000 0.982 274 D CA 1.229 55.279 54.000 0.083 0.000 0.857 274 D CB -0.772 40.063 40.800 0.059 0.000 0.934 274 D HN 0.143 nan 8.370 nan 0.000 0.475 275 S N -0.027 115.721 115.700 0.080 0.000 2.562 275 S HA 0.135 4.605 4.470 0.000 0.000 0.221 275 S C 2.024 176.680 174.600 0.093 0.000 0.975 275 S CA -0.222 58.029 58.200 0.086 0.000 0.918 275 S CB -0.009 63.231 63.200 0.066 0.000 0.772 275 S HN 0.272 nan 8.310 nan 0.000 0.531 276 L N 0.796 122.062 121.223 0.072 0.000 2.291 276 L HA 0.087 4.427 4.340 0.000 0.000 0.214 276 L C 0.237 177.120 176.870 0.023 0.000 1.120 276 L CA 0.554 55.406 54.840 0.021 0.000 0.799 276 L CB -0.072 41.896 42.059 -0.152 0.000 0.925 276 L HN 0.101 nan 8.230 nan 0.000 0.446 277 V N 0.109 120.074 119.914 0.086 0.000 2.328 277 V HA 0.049 4.169 4.120 0.000 0.000 0.278 277 V C 0.614 176.784 176.094 0.126 0.000 1.021 277 V CA -0.378 61.975 62.300 0.088 0.000 0.838 277 V CB 1.367 33.246 31.823 0.094 0.000 0.999 277 V HN 0.105 nan 8.190 nan 0.000 0.447 278 F N 4.439 124.376 119.950 -0.022 0.000 2.094 278 F HA 0.260 4.787 4.527 -0.000 0.000 0.291 278 F C 0.924 176.719 175.800 -0.008 0.000 1.109 278 F CA 1.087 59.079 58.000 -0.013 0.000 1.221 278 F CB 0.319 39.304 39.000 -0.026 0.000 1.014 278 F HN 0.497 nan 8.300 nan 0.000 0.473 279 E N -0.155 119.801 120.200 -0.407 0.000 2.383 279 E HA 0.209 4.559 4.350 0.000 0.000 0.275 279 E C -1.610 174.885 176.600 -0.176 0.000 0.918 279 E CA -0.720 55.385 56.400 -0.493 0.000 0.764 279 E CB 1.903 31.086 29.700 -0.861 0.000 1.252 279 E HN 0.209 nan 8.360 nan 0.000 0.449 280 E N 3.385 123.518 120.200 -0.111 0.000 2.165 280 E HA 0.337 4.687 4.350 0.000 0.000 0.266 280 E C -1.813 174.828 176.600 0.068 0.000 0.889 280 E CA -0.571 55.819 56.400 -0.017 0.000 0.756 280 E CB 0.860 30.544 29.700 -0.027 0.000 1.131 280 E HN 0.293 nan 8.360 nan 0.000 0.411 281 F N 4.252 124.154 119.950 -0.080 0.000 2.539 281 F HA 0.228 4.755 4.527 -0.000 0.000 0.328 281 F C -0.369 175.405 175.800 -0.042 0.000 1.148 281 F CA -0.487 57.473 58.000 -0.066 0.000 0.940 281 F CB 1.203 40.163 39.000 -0.066 0.000 1.194 281 F HN 0.615 nan 8.300 nan 0.000 0.438 282 Q N 4.563 124.020 119.800 -0.571 0.000 2.423 282 Q HA -0.218 4.122 4.340 0.000 0.000 0.332 282 Q C 1.122 176.986 176.000 -0.226 0.000 1.355 282 Q CA 1.089 56.601 55.803 -0.484 0.000 0.947 282 Q CB -1.516 26.815 28.738 -0.678 0.000 1.189 282 Q HN 1.412 nan 8.270 nan 0.000 0.418 283 G N -0.957 107.763 108.800 -0.134 0.000 2.155 283 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 283 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 283 G C -0.082 174.800 174.900 -0.029 0.000 0.983 283 G CA 0.472 45.531 45.100 -0.069 0.000 0.676 283 G HN 0.340 nan 8.290 nan 0.000 0.528 284 Q N -0.599 119.196 119.800 -0.008 0.000 2.333 284 Q HA 0.576 4.916 4.340 0.000 0.000 0.267 284 Q C -0.477 175.556 176.000 0.055 0.000 1.012 284 Q CA -0.301 55.524 55.803 0.037 0.000 0.824 284 Q CB 1.990 30.764 28.738 0.060 0.000 1.290 284 Q HN 0.308 nan 8.270 nan 0.000 0.449 285 c N 3.255 121.887 118.600 0.053 0.000 2.351 285 c HA 0.549 5.119 4.570 0.000 0.000 0.326 285 c C 0.207 174.328 174.090 0.052 0.000 1.272 285 c CA -0.809 55.547 56.329 0.045 0.000 1.650 285 c CB 0.464 43.002 42.510 0.047 0.000 2.257 285 c HN 0.620 nan 8.230 nan 0.000 0.505 286 I N 3.272 123.867 120.570 0.043 0.000 2.428 286 I HA 0.343 4.513 4.170 0.000 0.000 0.289 286 I C 0.942 177.087 176.117 0.047 0.000 1.019 286 I CA 0.092 61.431 61.300 0.064 0.000 1.351 286 I CB 0.559 38.633 38.000 0.123 0.000 1.412 286 I HN 0.815 nan 8.210 nan 0.000 0.513 287 A N 4.447 127.227 122.820 -0.067 0.000 2.313 287 A HA 0.506 4.826 4.320 0.000 0.000 0.261 287 A C 1.306 178.779 177.584 -0.185 0.000 1.090 287 A CA 0.143 52.009 52.037 -0.285 0.000 0.807 287 A CB 0.133 18.617 19.000 -0.861 0.000 1.055 287 A HN 0.926 nan 8.150 nan 0.000 0.492 288 G N -0.534 108.171 108.800 -0.158 0.000 2.650 288 G HA2 0.283 4.243 3.960 0.000 0.000 0.214 288 G HA3 0.283 4.243 3.960 0.000 0.000 0.214 288 G C 0.201 175.130 174.900 0.048 0.000 1.136 288 G CA 0.674 45.783 45.100 0.015 0.000 0.789 288 G HN 0.748 nan 8.290 nan 0.000 0.536 289 F N -1.108 118.878 119.950 0.061 0.000 2.522 289 F HA 0.856 5.383 4.527 0.000 0.000 0.324 289 F C 0.278 176.195 175.800 0.196 0.000 1.077 289 F CA -1.553 56.503 58.000 0.095 0.000 0.944 289 F CB 1.551 40.596 39.000 0.075 0.000 1.175 289 F HN 0.055 nan 8.300 nan 0.000 0.468 290 G N 0.914 109.913 108.800 0.333 0.000 3.022 290 G HA2 0.646 4.606 3.960 0.000 0.000 0.284 290 G HA3 0.646 4.606 3.960 0.000 0.000 0.284 290 G C -2.254 172.822 174.900 0.293 0.000 1.375 290 G CA -0.936 44.280 45.100 0.193 0.000 0.902 290 G HN 0.948 nan 8.290 nan 0.000 0.538 291 Y N -2.346 118.062 120.300 0.179 0.000 2.581 291 Y HA 0.856 5.406 4.550 -0.000 0.000 0.345 291 Y C 0.044 175.979 175.900 0.059 0.000 1.036 291 Y CA -1.357 56.825 58.100 0.137 0.000 1.042 291 Y CB 1.626 40.163 38.460 0.129 0.000 1.289 291 Y HN 0.963 nan 8.280 nan 0.000 0.471 292 G N 0.152 109.092 108.800 0.235 0.000 2.690 292 G HA2 0.291 4.251 3.960 0.000 0.000 0.291 292 G HA3 0.291 4.251 3.960 0.000 0.000 0.291 292 G C -1.785 173.017 174.900 -0.163 0.000 1.403 292 G CA -1.414 43.648 45.100 -0.063 0.000 0.864 292 G HN 0.848 nan 8.290 nan 0.000 0.480 293 N N 0.586 118.984 118.700 -0.503 0.000 2.994 293 N HA 0.197 4.937 4.740 0.000 0.000 0.306 293 N C -0.578 174.719 175.510 -0.355 0.000 1.348 293 N CA -0.517 52.343 53.050 -0.317 0.000 1.109 293 N CB 0.197 38.539 38.487 -0.241 0.000 1.415 293 N HN 0.345 nan 8.380 nan 0.000 0.529 294 W N -1.035 120.182 121.300 -0.139 0.000 2.639 294 W HA 0.371 5.031 4.660 -0.000 0.000 0.347 294 W C 1.086 177.516 176.519 -0.149 0.000 1.067 294 W CA -1.019 56.179 57.345 -0.245 0.000 1.218 294 W CB 1.416 30.439 29.460 -0.728 0.000 1.393 294 W HN 0.136 nan 8.180 nan 0.000 0.557 295 G N 1.047 110.001 108.800 0.257 0.000 2.650 295 G HA2 -0.023 3.937 3.960 0.000 0.000 0.214 295 G HA3 -0.023 3.937 3.960 0.000 0.000 0.214 295 G C -0.120 174.966 174.900 0.310 0.000 1.136 295 G CA 0.406 45.657 45.100 0.252 0.000 0.789 295 G HN 0.297 nan 8.290 nan 0.000 0.536 296 F N -1.012 119.065 119.950 0.210 0.000 2.561 296 F HA 0.864 5.391 4.527 -0.000 0.000 0.321 296 F C 0.025 175.888 175.800 0.106 0.000 1.065 296 F CA -2.413 55.672 58.000 0.143 0.000 0.934 296 F CB 1.125 40.158 39.000 0.055 0.000 1.215 296 F HN 0.046 nan 8.300 nan 0.000 0.471 297 A N 2.827 125.825 122.820 0.297 0.000 2.304 297 A HA 0.668 4.988 4.320 0.000 0.000 0.271 297 A C -0.460 177.200 177.584 0.128 0.000 1.091 297 A CA -0.691 51.452 52.037 0.176 0.000 0.812 297 A CB 0.194 19.395 19.000 0.335 0.000 1.056 297 A HN 0.806 nan 8.150 nan 0.000 0.489 298 I N 2.153 122.733 120.570 0.017 0.000 2.388 298 I HA 0.195 4.365 4.170 0.000 0.000 0.281 298 I C -0.729 175.421 176.117 0.055 0.000 1.046 298 I CA 0.004 61.281 61.300 -0.038 0.000 1.187 298 I CB 0.756 38.636 38.000 -0.201 0.000 1.351 298 I HN 0.447 nan 8.210 nan 0.000 0.472 299 I N 6.003 126.620 120.570 0.077 0.000 2.293 299 I HA 0.189 4.359 4.170 0.000 0.000 0.299 299 I C 1.235 177.426 176.117 0.124 0.000 1.153 299 I CA 0.047 61.398 61.300 0.085 0.000 1.302 299 I CB -0.115 37.860 38.000 -0.042 0.000 1.460 299 I HN 0.563 nan 8.210 nan 0.000 0.552 300 G N 3.195 112.074 108.800 0.131 0.000 2.525 300 G HA2 0.098 4.058 3.960 0.000 0.000 0.287 300 G HA3 0.098 4.058 3.960 0.000 0.000 0.287 300 G C 0.583 175.573 174.900 0.150 0.000 1.350 300 G CA -0.329 44.844 45.100 0.121 0.000 1.039 300 G HN 0.506 nan 8.290 nan 0.000 0.513 301 D N -0.477 119.994 120.400 0.119 0.000 2.203 301 D HA -0.138 4.502 4.640 0.000 0.000 0.199 301 D C 2.534 178.900 176.300 0.110 0.000 0.997 301 D CA 1.742 55.815 54.000 0.121 0.000 0.863 301 D CB -0.436 40.494 40.800 0.217 0.000 0.928 301 D HN 0.307 nan 8.370 nan 0.000 0.458 302 T N 0.104 114.724 114.554 0.109 0.000 2.699 302 T HA -0.184 4.166 4.350 0.000 0.000 0.268 302 T C 1.651 176.421 174.700 0.117 0.000 1.036 302 T CA 0.977 63.143 62.100 0.110 0.000 1.147 302 T CB -0.343 68.593 68.868 0.113 0.000 0.862 302 T HN 0.224 nan 8.240 nan 0.000 0.446 303 F N 1.038 120.985 119.950 -0.006 0.000 2.179 303 F HA 0.214 4.741 4.527 -0.000 0.000 0.292 303 F C 1.827 177.602 175.800 -0.042 0.000 1.089 303 F CA 0.667 58.641 58.000 -0.043 0.000 1.295 303 F CB -0.241 38.733 39.000 -0.043 0.000 1.041 303 F HN -0.008 nan 8.300 nan 0.000 0.487 304 L N 1.288 122.550 121.223 0.064 0.000 2.131 304 L HA -0.210 4.130 4.340 0.000 0.000 0.210 304 L C 2.313 179.064 176.870 -0.198 0.000 1.092 304 L CA 1.649 56.433 54.840 -0.094 0.000 0.759 304 L CB -0.955 41.099 42.059 -0.008 0.000 0.903 304 L HN 0.208 nan 8.230 nan 0.000 0.435 305 K N -0.833 119.482 120.400 -0.142 0.000 2.525 305 K HA -0.045 4.275 4.320 0.000 0.000 0.192 305 K C 0.942 177.478 176.600 -0.107 0.000 1.029 305 K CA 0.759 56.959 56.287 -0.146 0.000 1.029 305 K CB -0.071 32.408 32.500 -0.036 0.000 0.814 305 K HN 0.336 nan 8.250 nan 0.000 0.503 306 N N 0.591 119.188 118.700 -0.172 0.000 2.294 306 N HA 0.067 4.807 4.740 0.000 0.000 0.186 306 N C -0.610 174.784 175.510 -0.193 0.000 1.107 306 N CA 0.108 53.059 53.050 -0.165 0.000 0.884 306 N CB 0.493 38.856 38.487 -0.207 0.000 1.030 306 N HN 0.263 nan 8.380 nan 0.000 0.482 307 N N 0.305 118.823 118.700 -0.304 0.000 2.430 307 N HA 0.057 4.797 4.740 0.000 0.000 0.290 307 N C -1.531 173.883 175.510 -0.161 0.000 1.063 307 N CA -0.399 52.505 53.050 -0.243 0.000 0.883 307 N CB 1.912 40.105 38.487 -0.489 0.000 1.465 307 N HN 0.040 nan 8.380 nan 0.000 0.493 308 Y N 2.009 122.226 120.300 -0.139 0.000 2.526 308 Y HA 0.148 4.698 4.550 0.000 0.000 0.330 308 Y C -0.331 175.377 175.900 -0.321 0.000 1.156 308 Y CA 0.349 58.366 58.100 -0.139 0.000 1.419 308 Y CB 0.576 39.030 38.460 -0.009 0.000 1.250 308 Y HN 0.200 nan 8.280 nan 0.000 0.540 309 V N 6.807 126.317 119.914 -0.674 0.000 2.588 309 V HA 0.368 4.488 4.120 0.000 0.000 0.304 309 V C -0.960 174.679 176.094 -0.759 0.000 1.042 309 V CA -1.081 60.792 62.300 -0.713 0.000 0.877 309 V CB 1.756 33.059 31.823 -0.867 0.000 0.996 309 V HN 0.517 nan 8.190 nan 0.000 0.425 310 V N 4.878 124.391 119.914 -0.668 0.000 2.347 310 V HA 0.464 4.584 4.120 0.000 0.000 0.280 310 V C -0.626 175.077 176.094 -0.651 0.000 1.021 310 V CA -0.367 61.626 62.300 -0.512 0.000 0.847 310 V CB 0.991 32.531 31.823 -0.471 0.000 0.990 310 V HN 0.653 nan 8.190 nan 0.000 0.444 311 F N 3.866 123.331 119.950 -0.809 0.000 2.391 311 F HA 0.438 4.965 4.527 0.000 0.000 0.359 311 F C 0.609 176.092 175.800 -0.528 0.000 1.122 311 F CA -0.234 57.155 58.000 -1.018 0.000 1.120 311 F CB 1.077 38.830 39.000 -2.080 0.000 1.142 311 F HN 0.452 nan 8.300 nan 0.000 0.483 312 N N 3.637 122.380 118.700 0.071 0.000 2.476 312 N HA 0.096 4.836 4.740 0.000 0.000 0.257 312 N C 0.460 176.253 175.510 0.472 0.000 0.970 312 N CA -0.206 52.973 53.050 0.216 0.000 0.938 312 N CB 1.370 39.933 38.487 0.128 0.000 1.144 312 N HN 0.785 nan 8.380 nan 0.000 0.500 313 Q N 2.668 122.748 119.800 0.467 0.000 2.172 313 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 313 Q C 1.407 177.594 176.000 0.313 0.000 0.964 313 Q CA 1.559 57.614 55.803 0.420 0.000 0.855 313 Q CB -0.059 28.859 28.738 0.301 0.000 0.918 313 Q HN 0.818 nan 8.270 nan 0.000 0.444 314 G N 0.144 109.085 108.800 0.235 0.000 2.433 314 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 314 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 314 G C 1.370 176.350 174.900 0.133 0.000 1.186 314 G CA 1.097 46.295 45.100 0.163 0.000 0.779 314 G HN 0.270 nan 8.290 nan 0.000 0.543 315 V N 1.986 121.980 119.914 0.133 0.000 2.223 315 V HA 0.002 4.122 4.120 0.000 0.000 0.244 315 V C -0.495 175.635 176.094 0.059 0.000 1.045 315 V CA 1.601 63.953 62.300 0.087 0.000 1.000 315 V CB -1.622 30.249 31.823 0.081 0.000 0.635 315 V HN 0.422 nan 8.190 nan 0.000 0.445 316 P HA 0.497 nan 4.420 nan 0.000 0.285 316 P C -0.957 176.436 177.300 0.155 0.000 1.269 316 P CA -0.223 62.982 63.100 0.176 0.000 0.844 316 P CB 1.943 33.750 31.700 0.178 0.000 1.094 317 E N -0.503 119.833 120.200 0.228 0.000 2.432 317 E HA 0.560 4.910 4.350 0.000 0.000 0.279 317 E C -1.459 175.202 176.600 0.101 0.000 1.099 317 E CA -1.083 55.394 56.400 0.128 0.000 0.859 317 E CB 1.410 31.140 29.700 0.050 0.000 1.402 317 E HN 0.232 nan 8.360 nan 0.000 0.451 318 V N -2.202 117.680 119.914 -0.053 0.000 3.130 318 V HA 0.652 4.772 4.120 0.000 0.000 0.310 318 V C -1.265 174.662 176.094 -0.277 0.000 1.158 318 V CA -0.899 61.240 62.300 -0.268 0.000 1.029 318 V CB 1.695 33.237 31.823 -0.469 0.000 1.057 318 V HN 0.777 nan 8.190 nan 0.000 0.436 319 Q N 2.135 121.702 119.800 -0.387 0.000 2.321 319 Q HA 0.774 5.114 4.340 0.000 0.000 0.270 319 Q C -1.366 174.377 176.000 -0.429 0.000 1.032 319 Q CA -0.467 55.124 55.803 -0.352 0.000 0.784 319 Q CB 2.776 31.293 28.738 -0.369 0.000 1.264 319 Q HN 0.791 nan 8.270 nan 0.000 0.448 320 I N 0.932 121.292 120.570 -0.350 0.000 2.689 320 I HA 0.916 5.086 4.170 0.000 0.000 0.299 320 I C -0.697 175.352 176.117 -0.114 0.000 1.059 320 I CA -1.068 60.014 61.300 -0.364 0.000 1.055 320 I CB 2.118 39.718 38.000 -0.667 0.000 1.243 320 I HN 0.631 nan 8.210 nan 0.000 0.425 321 A N 5.293 128.067 122.820 -0.076 0.000 2.589 321 A HA 0.803 5.123 4.320 0.000 0.000 0.296 321 A C -2.994 174.677 177.584 0.145 0.000 1.062 321 A CA -1.536 50.546 52.037 0.075 0.000 0.686 321 A CB 1.646 20.530 19.000 -0.193 0.000 1.282 321 A HN 0.381 nan 8.150 nan 0.000 0.404 322 P HA 0.248 nan 4.420 nan 0.000 0.265 322 P C 0.384 177.774 177.300 0.150 0.000 1.193 322 P CA 0.064 63.245 63.100 0.135 0.000 0.765 322 P CB 0.380 32.131 31.700 0.085 0.000 0.823 323 V N 0.751 120.743 119.914 0.131 0.000 2.999 323 V HA 0.380 4.500 4.120 0.000 0.000 0.307 323 V C 0.426 176.589 176.094 0.115 0.000 1.084 323 V CA -0.793 61.617 62.300 0.183 0.000 1.155 323 V CB -0.426 31.529 31.823 0.219 0.000 0.975 323 V HN 0.613 nan 8.190 nan 0.000 0.490 324 A N 4.199 127.065 122.820 0.077 0.000 2.276 324 A HA 0.697 5.017 4.320 0.000 0.000 0.300 324 A C 0.174 177.770 177.584 0.019 0.000 1.235 324 A CA -0.061 51.980 52.037 0.007 0.000 0.867 324 A CB -0.050 18.904 19.000 -0.077 0.000 1.137 324 A HN 1.274 nan 8.150 nan 0.000 0.527 325 E N 0.000 120.214 120.200 0.024 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.421 56.400 0.034 0.000 0.976 325 E CB 0.000 29.739 29.700 0.066 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440