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 2p0i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSVKDFPKIK AIRSFIIGXX XXXXXXXXXX XXHWLIDSDI STPASKWEQY DATA SEQUENCE KKSRTSWGIN VLGSFLVEIE ATDGTVGFAT GFGGPPACWL VHQHFERFLI DATA SEQUENCE GADPRNTNLL FEQXYRASXF YGRKGLPIAV ISVIDLALWD LLGKVRNEPV DATA SEQUENCE YRLIGGATKE RLDFYCTGPE PTAAKAXGFW GGKVPLPFCP DDGHEGLRKN DATA SEQUENCE VEFLRKHREA VGPDFPIXVD CYXSLNVSYT IELVKACLDL NINWWEECLS DATA SEQUENCE PDDTDGFALI KRAHPTVKFT TGEHEYSRYG FRKLVEGRNL DIIQPDVXWL DATA SEQUENCE GGLTELLKVA ALAAAYDVPV VPHASGPYSY HFQISQPNTP FQEYLANSPD DATA SEQUENCE GKSVLPVFGD LFIDEPIPTK GYLTTADLDK PGFGLTINPA ARAKLIPSDY DATA SEQUENCE LFKVPE 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 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 S N 1.675 117.382 115.700 0.010 0.000 2.515 3 S HA 0.228 4.697 4.470 -0.001 0.000 0.231 3 S C 0.622 175.230 174.600 0.013 0.000 0.987 3 S CA 0.806 59.012 58.200 0.010 0.000 0.936 3 S CB 0.033 63.237 63.200 0.007 0.000 0.766 3 S HN 0.951 nan 8.310 nan 0.000 0.528 4 V N -0.879 119.045 119.914 0.018 0.000 2.960 4 V HA 0.547 4.667 4.120 -0.001 0.000 0.315 4 V C -0.288 175.830 176.094 0.039 0.000 1.087 4 V CA -1.749 60.567 62.300 0.026 0.000 0.982 4 V CB 1.486 33.323 31.823 0.023 0.000 1.039 4 V HN 0.006 nan 8.190 nan 0.000 0.437 5 K N 1.371 121.806 120.400 0.058 0.000 2.491 5 K HA -0.042 4.278 4.320 -0.001 0.000 0.279 5 K C -0.198 176.463 176.600 0.102 0.000 1.026 5 K CA 0.451 56.787 56.287 0.082 0.000 1.070 5 K CB 0.007 32.588 32.500 0.135 0.000 0.887 5 K HN 0.980 nan 8.250 nan 0.000 0.481 6 D N 4.328 124.770 120.400 0.070 0.000 2.374 6 D HA 0.064 4.703 4.640 -0.001 0.000 0.240 6 D C -0.951 175.405 176.300 0.093 0.000 1.229 6 D CA -0.249 53.797 54.000 0.076 0.000 0.895 6 D CB 0.054 40.875 40.800 0.035 0.000 1.046 6 D HN 0.262 nan 8.370 nan 0.000 0.498 7 F N 4.832 124.771 119.950 -0.018 0.000 2.443 7 F HA 0.303 4.829 4.527 -0.001 0.000 0.353 7 F C -1.500 174.288 175.800 -0.018 0.000 1.101 7 F CA -1.983 56.003 58.000 -0.023 0.000 1.226 7 F CB 0.708 39.688 39.000 -0.033 0.000 1.140 7 F HN 0.336 nan 8.300 nan 0.000 0.557 8 P HA 0.032 nan 4.420 nan 0.000 0.268 8 P C -1.100 176.264 177.300 0.107 0.000 1.204 8 P CA -0.138 62.953 63.100 -0.015 0.000 0.768 8 P CB 0.595 32.228 31.700 -0.112 0.000 0.842 9 K N 2.492 122.938 120.400 0.077 0.000 2.090 9 K HA 0.396 4.716 4.320 -0.001 0.000 0.250 9 K C 0.616 177.253 176.600 0.061 0.000 1.004 9 K CA -1.015 55.319 56.287 0.078 0.000 0.919 9 K CB 0.809 33.342 32.500 0.055 0.000 1.045 9 K HN 0.439 nan 8.250 nan 0.000 0.471 10 I N 2.297 122.902 120.570 0.059 0.000 2.587 10 I HA -0.077 4.092 4.170 -0.001 0.000 0.284 10 I C 1.770 177.914 176.117 0.046 0.000 1.134 10 I CA 0.334 61.667 61.300 0.055 0.000 1.410 10 I CB 0.343 38.376 38.000 0.056 0.000 1.392 10 I HN 0.624 nan 8.210 nan 0.000 0.545 11 K N 5.735 126.162 120.400 0.046 0.000 2.078 11 K HA 0.245 4.565 4.320 -0.001 0.000 0.203 11 K C 0.505 177.130 176.600 0.043 0.000 1.043 11 K CA 0.734 57.045 56.287 0.039 0.000 0.960 11 K CB 0.365 32.888 32.500 0.037 0.000 0.761 11 K HN 0.765 nan 8.250 nan 0.000 0.448 12 A N 0.686 123.540 122.820 0.058 0.000 2.587 12 A HA 0.618 4.938 4.320 -0.001 0.000 0.293 12 A C -1.705 175.932 177.584 0.090 0.000 1.087 12 A CA -0.772 51.306 52.037 0.067 0.000 0.692 12 A CB 1.297 20.338 19.000 0.068 0.000 1.291 12 A HN 0.297 nan 8.150 nan 0.000 0.407 13 I N 0.310 120.942 120.570 0.104 0.000 2.569 13 I HA 0.645 4.814 4.170 -0.001 0.000 0.290 13 I C -0.838 175.396 176.117 0.194 0.000 1.088 13 I CA -0.548 60.830 61.300 0.131 0.000 1.047 13 I CB 1.504 39.558 38.000 0.090 0.000 1.237 13 I HN 0.769 nan 8.210 nan 0.000 0.421 14 R N 4.721 125.338 120.500 0.195 0.000 2.670 14 R HA 0.648 4.987 4.340 -0.001 0.000 0.289 14 R C -1.062 175.308 176.300 0.117 0.000 0.965 14 R CA -0.766 55.421 56.100 0.144 0.000 0.899 14 R CB 2.247 32.631 30.300 0.140 0.000 1.173 14 R HN 0.717 nan 8.270 nan 0.000 0.456 15 S N 1.553 117.263 115.700 0.017 0.000 2.568 15 S HA 0.764 5.234 4.470 -0.001 0.000 0.293 15 S C -0.898 173.530 174.600 -0.286 0.000 1.089 15 S CA -0.766 57.485 58.200 0.084 0.000 0.945 15 S CB 1.303 64.705 63.200 0.336 0.000 1.077 15 S HN 0.396 nan 8.310 nan 0.000 0.485 16 F N 0.266 120.380 119.950 0.273 0.000 2.581 16 F HA 0.550 5.076 4.527 -0.002 0.000 0.311 16 F C -0.730 175.216 175.800 0.243 0.000 1.113 16 F CA -0.962 57.165 58.000 0.212 0.000 0.935 16 F CB 1.487 40.559 39.000 0.121 0.000 1.232 16 F HN 0.454 nan 8.300 nan 0.000 0.445 17 I N 3.603 124.412 120.570 0.400 0.000 2.365 17 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 17 I C -0.250 176.017 176.117 0.249 0.000 1.004 17 I CA -0.170 61.328 61.300 0.330 0.000 1.311 17 I CB 0.760 38.939 38.000 0.297 0.000 1.401 17 I HN 0.338 nan 8.210 nan 0.000 0.491 18 I N 5.744 126.438 120.570 0.206 0.000 2.436 18 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 18 I C 0.969 177.152 176.117 0.109 0.000 1.083 18 I CA 0.655 62.028 61.300 0.120 0.000 1.372 18 I CB 0.221 38.272 38.000 0.086 0.000 1.408 18 I HN 0.710 nan 8.210 nan 0.000 0.516 35 W N 3.886 125.257 121.300 0.118 0.000 2.467 35 W HA -0.008 4.652 4.660 0.000 0.000 0.275 35 W C 0.034 176.626 176.519 0.122 0.000 1.239 35 W CA 0.496 57.902 57.345 0.102 0.000 1.266 35 W CB -0.602 28.886 29.460 0.046 0.000 1.112 35 W HN 0.479 nan 8.180 nan 0.000 0.576 36 L N 1.464 122.282 121.223 -0.675 0.000 2.201 36 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 36 L C 2.518 179.120 176.870 -0.447 0.000 1.105 36 L CA 1.813 56.094 54.840 -0.932 0.000 0.775 36 L CB -0.289 41.136 42.059 -1.056 0.000 0.913 36 L HN 0.065 nan 8.230 nan 0.000 0.440 37 I N -6.577 113.830 120.570 -0.271 0.000 4.471 37 I HA 0.188 4.358 4.170 -0.001 0.000 0.326 37 I C 0.823 176.891 176.117 -0.081 0.000 1.300 37 I CA 0.196 61.377 61.300 -0.197 0.000 1.237 37 I CB 0.316 38.184 38.000 -0.221 0.000 1.195 37 I HN -0.113 nan 8.210 nan 0.000 0.427 38 D N 1.361 121.752 120.400 -0.014 0.000 2.500 38 D HA 0.163 4.803 4.640 -0.001 0.000 0.218 38 D C 1.049 177.388 176.300 0.066 0.000 1.140 38 D CA 0.483 54.502 54.000 0.031 0.000 0.830 38 D CB 0.921 41.745 40.800 0.041 0.000 1.055 38 D HN 0.434 nan 8.370 nan 0.000 0.512 39 S N 0.227 115.987 115.700 0.100 0.000 2.681 39 S HA 0.207 4.677 4.470 -0.001 0.000 0.270 39 S C 0.053 174.685 174.600 0.054 0.000 1.209 39 S CA -0.629 57.641 58.200 0.116 0.000 0.988 39 S CB 1.588 64.918 63.200 0.217 0.000 1.006 39 S HN -0.220 nan 8.310 nan 0.000 0.558 40 D N 1.171 121.565 120.400 -0.009 0.000 2.342 40 D HA 0.373 5.013 4.640 -0.001 0.000 0.260 40 D C -0.524 175.668 176.300 -0.179 0.000 1.278 40 D CA 0.449 54.357 54.000 -0.154 0.000 0.910 40 D CB -0.196 40.391 40.800 -0.354 0.000 1.079 40 D HN 0.462 nan 8.370 nan 0.000 0.496 41 I N 0.888 121.400 120.570 -0.097 0.000 2.466 41 I HA 0.094 4.263 4.170 -0.001 0.000 0.289 41 I C 0.466 176.566 176.117 -0.028 0.000 1.026 41 I CA -0.859 60.405 61.300 -0.060 0.000 1.078 41 I CB 2.078 40.084 38.000 0.010 0.000 1.249 41 I HN 0.052 nan 8.210 nan 0.000 0.429 42 S N 4.052 119.731 115.700 -0.035 0.000 2.516 42 S HA 0.398 4.868 4.470 -0.001 0.000 0.282 42 S C -0.049 174.627 174.600 0.126 0.000 1.286 42 S CA -0.110 58.102 58.200 0.018 0.000 1.066 42 S CB -0.017 63.191 63.200 0.013 0.000 0.884 42 S HN 0.766 nan 8.310 nan 0.000 0.491 43 T N 3.027 117.630 114.554 0.082 0.000 2.864 43 T HA 0.547 4.897 4.350 -0.001 0.000 0.299 43 T C -2.512 172.092 174.700 -0.160 0.000 1.166 43 T CA -1.684 60.483 62.100 0.113 0.000 1.007 43 T CB 1.309 70.290 68.868 0.188 0.000 1.219 43 T HN 0.215 nan 8.240 nan 0.000 0.506 44 P HA 0.034 nan 4.420 nan 0.000 0.217 44 P C 1.168 178.202 177.300 -0.443 0.000 1.148 44 P CA 1.215 64.101 63.100 -0.356 0.000 0.828 44 P CB -0.158 31.326 31.700 -0.359 0.000 0.783 45 A N -1.306 121.168 122.820 -0.577 0.000 2.307 45 A HA 0.112 4.431 4.320 -0.001 0.000 0.218 45 A C 1.872 179.342 177.584 -0.190 0.000 1.228 45 A CA 0.366 52.174 52.037 -0.381 0.000 0.857 45 A CB -0.858 17.706 19.000 -0.727 0.000 0.897 45 A HN 0.038 nan 8.150 nan 0.000 0.495 46 S N 0.273 115.828 115.700 -0.241 0.000 2.555 46 S HA -0.052 4.417 4.470 -0.001 0.000 0.230 46 S C 1.611 176.058 174.600 -0.255 0.000 0.978 46 S CA 0.637 58.764 58.200 -0.122 0.000 0.934 46 S CB -0.123 63.032 63.200 -0.074 0.000 0.766 46 S HN 0.642 nan 8.310 nan 0.000 0.533 47 K N 0.337 120.376 120.400 -0.602 0.000 2.211 47 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 47 K C -0.028 176.124 176.600 -0.746 0.000 1.047 47 K CA 0.717 56.463 56.287 -0.902 0.000 0.935 47 K CB 0.063 31.575 32.500 -1.645 0.000 0.728 47 K HN 0.407 nan 8.250 nan 0.000 0.452 48 W N 0.618 121.947 121.300 0.050 0.000 2.702 48 W HA 0.158 4.818 4.660 -0.001 0.000 0.331 48 W C 0.985 177.526 176.519 0.035 0.000 1.049 48 W CA -1.086 56.294 57.345 0.059 0.000 1.230 48 W CB 1.312 30.850 29.460 0.131 0.000 1.408 48 W HN -0.020 nan 8.180 nan 0.000 0.492 49 E N 1.594 121.902 120.200 0.181 0.000 2.118 49 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 49 E C 2.163 178.784 176.600 0.035 0.000 0.992 49 E CA 1.940 58.389 56.400 0.083 0.000 0.804 49 E CB 0.228 29.960 29.700 0.053 0.000 0.741 49 E HN 0.406 nan 8.360 nan 0.000 0.458 50 Q N -0.967 118.786 119.800 -0.079 0.000 2.451 50 Q HA -0.117 4.223 4.340 -0.001 0.000 0.206 50 Q C 0.330 176.169 176.000 -0.268 0.000 0.947 50 Q CA 0.807 56.453 55.803 -0.261 0.000 0.937 50 Q CB 0.064 28.512 28.738 -0.483 0.000 1.025 50 Q HN 0.419 nan 8.270 nan 0.000 0.511 51 Y N 0.948 121.392 120.300 0.240 0.000 2.612 51 Y HA 0.266 4.815 4.550 -0.001 0.000 0.250 51 Y C 1.558 177.652 175.900 0.324 0.000 1.175 51 Y CA -0.479 57.820 58.100 0.331 0.000 1.205 51 Y CB 0.728 39.438 38.460 0.417 0.000 1.201 51 Y HN 0.201 nan 8.280 nan 0.000 0.532 52 K N -0.540 120.044 120.400 0.307 0.000 2.370 52 K HA 0.133 4.453 4.320 -0.001 0.000 0.194 52 K C 1.403 178.105 176.600 0.170 0.000 1.070 52 K CA 0.217 56.636 56.287 0.220 0.000 0.998 52 K CB 0.286 32.869 32.500 0.139 0.000 0.911 52 K HN -0.053 nan 8.250 nan 0.000 0.533 53 K N 1.158 121.649 120.400 0.151 0.000 2.116 53 K HA 0.065 4.385 4.320 -0.001 0.000 0.203 53 K C 0.479 177.140 176.600 0.102 0.000 1.052 53 K CA 0.526 56.878 56.287 0.108 0.000 0.952 53 K CB 0.250 32.801 32.500 0.086 0.000 0.729 53 K HN 0.112 nan 8.250 nan 0.000 0.446 54 S N -0.533 115.246 115.700 0.131 0.000 2.513 54 S HA 0.338 4.808 4.470 -0.001 0.000 0.299 54 S C 0.429 175.074 174.600 0.075 0.000 1.087 54 S CA -0.669 57.575 58.200 0.073 0.000 1.012 54 S CB 2.121 65.348 63.200 0.046 0.000 1.044 54 S HN 0.093 nan 8.310 nan 0.000 0.485 55 R N 0.894 121.350 120.500 -0.074 0.000 2.161 55 R HA 0.032 4.372 4.340 -0.001 0.000 0.213 55 R C 2.125 177.979 176.300 -0.744 0.000 1.055 55 R CA 1.740 57.656 56.100 -0.307 0.000 0.996 55 R CB -0.340 29.811 30.300 -0.247 0.000 0.901 55 R HN 0.854 nan 8.270 nan 0.000 0.456 56 T N -1.774 112.527 114.554 -0.421 0.000 2.951 56 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 56 T C 1.939 176.471 174.700 -0.280 0.000 1.073 56 T CA 1.137 63.014 62.100 -0.371 0.000 1.134 56 T CB -0.283 68.460 68.868 -0.209 0.000 0.884 56 T HN 0.256 nan 8.240 nan 0.000 0.479 57 S N 2.101 117.721 115.700 -0.134 0.000 2.359 57 S HA -0.158 4.312 4.470 -0.001 0.000 0.224 57 S C 2.039 176.727 174.600 0.147 0.000 1.035 57 S CA 1.271 59.542 58.200 0.119 0.000 1.018 57 S CB -1.288 62.112 63.200 0.333 0.000 0.876 57 S HN 0.914 nan 8.310 nan 0.000 0.448 58 W N 1.247 122.549 121.300 0.004 0.000 3.256 58 W HA 0.498 5.159 4.660 0.001 0.000 0.269 58 W C 0.817 177.252 176.519 -0.140 0.000 1.310 58 W CA -0.146 57.030 57.345 -0.281 0.000 1.673 58 W CB -0.984 28.271 29.460 -0.342 0.000 1.115 58 W HN 0.651 nan 8.180 nan 0.000 0.686 59 G N 2.611 111.125 108.800 -0.477 0.000 2.467 59 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.242 59 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.242 59 G C 0.334 174.952 174.900 -0.471 0.000 1.127 59 G CA -0.005 44.887 45.100 -0.348 0.000 0.924 59 G HN 0.389 nan 8.290 nan 0.000 0.499 60 I N 0.183 120.185 120.570 -0.947 0.000 2.454 60 I HA -0.146 4.023 4.170 -0.001 0.000 0.254 60 I C 2.025 177.913 176.117 -0.382 0.000 1.156 60 I CA 1.758 62.651 61.300 -0.678 0.000 1.433 60 I CB 0.057 37.585 38.000 -0.787 0.000 1.082 60 I HN 0.530 nan 8.210 nan 0.000 0.432 61 N N 0.330 118.820 118.700 -0.350 0.000 2.268 61 N HA -0.070 4.670 4.740 -0.001 0.000 0.204 61 N C 1.382 176.803 175.510 -0.149 0.000 1.124 61 N CA 0.228 53.122 53.050 -0.259 0.000 0.838 61 N CB -0.104 38.245 38.487 -0.229 0.000 0.994 61 N HN 0.259 nan 8.380 nan 0.000 0.489 62 V N 0.896 120.740 119.914 -0.117 0.000 2.343 62 V HA -0.118 4.002 4.120 -0.001 0.000 0.247 62 V C 2.043 178.143 176.094 0.009 0.000 1.051 62 V CA 1.404 63.677 62.300 -0.046 0.000 1.036 62 V CB -0.208 31.600 31.823 -0.025 0.000 0.654 62 V HN 0.298 nan 8.190 nan 0.000 0.451 63 L N -0.173 121.075 121.223 0.041 0.000 2.131 63 L HA 0.367 4.706 4.340 -0.001 0.000 0.206 63 L C 1.449 178.415 176.870 0.160 0.000 1.087 63 L CA 0.804 55.712 54.840 0.113 0.000 0.767 63 L CB -0.942 41.233 42.059 0.194 0.000 0.917 63 L HN 0.584 nan 8.230 nan 0.000 0.441 64 G N -0.301 108.601 108.800 0.170 0.000 2.681 64 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 64 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 64 G C -0.470 174.716 174.900 0.477 0.000 1.353 64 G CA -0.387 44.866 45.100 0.256 0.000 0.872 64 G HN 0.173 nan 8.290 nan 0.000 0.557 65 S N -0.522 115.444 115.700 0.443 0.000 2.568 65 S HA 0.878 5.348 4.470 -0.001 0.000 0.302 65 S C -0.369 174.518 174.600 0.480 0.000 1.082 65 S CA 0.148 58.635 58.200 0.477 0.000 1.009 65 S CB 1.552 64.931 63.200 0.299 0.000 1.069 65 S HN 1.439 nan 8.310 nan 0.000 0.500 66 F N 0.417 120.488 119.950 0.201 0.000 2.629 66 F HA 0.877 5.403 4.527 -0.001 0.000 0.316 66 F C -1.614 174.285 175.800 0.165 0.000 1.081 66 F CA -1.374 56.740 58.000 0.192 0.000 0.954 66 F CB 1.130 40.254 39.000 0.206 0.000 1.337 66 F HN 0.508 nan 8.300 nan 0.000 0.474 67 L N 2.946 124.202 121.223 0.054 0.000 2.408 67 L HA 0.797 5.137 4.340 -0.001 0.000 0.268 67 L C -1.773 175.177 176.870 0.134 0.000 0.986 67 L CA -0.817 54.001 54.840 -0.037 0.000 0.820 67 L CB 2.141 44.233 42.059 0.054 0.000 1.303 67 L HN 0.696 nan 8.230 nan 0.000 0.411 68 V N 3.938 123.889 119.914 0.061 0.000 2.448 68 V HA 0.444 4.563 4.120 -0.001 0.000 0.295 68 V C -0.444 175.804 176.094 0.257 0.000 1.025 68 V CA -0.580 61.830 62.300 0.183 0.000 0.859 68 V CB 1.692 33.589 31.823 0.122 0.000 0.988 68 V HN 0.750 nan 8.190 nan 0.000 0.431 69 E N 4.758 125.148 120.200 0.316 0.000 2.191 69 E HA 0.611 4.961 4.350 -0.001 0.000 0.278 69 E C -1.119 175.623 176.600 0.236 0.000 0.972 69 E CA -0.533 56.061 56.400 0.323 0.000 0.804 69 E CB 2.469 32.382 29.700 0.355 0.000 1.110 69 E HN 0.520 nan 8.360 nan 0.000 0.394 70 I N 2.351 123.045 120.570 0.206 0.000 2.410 70 I HA 0.191 4.360 4.170 -0.001 0.000 0.286 70 I C -0.264 175.933 176.117 0.134 0.000 1.009 70 I CA -0.412 60.976 61.300 0.147 0.000 1.111 70 I CB 1.663 39.730 38.000 0.112 0.000 1.262 70 I HN 0.463 nan 8.210 nan 0.000 0.443 71 E N 5.505 125.775 120.200 0.117 0.000 2.166 71 E HA 0.716 5.066 4.350 -0.001 0.000 0.275 71 E C -0.877 175.764 176.600 0.069 0.000 0.941 71 E CA -0.609 55.850 56.400 0.097 0.000 0.784 71 E CB 1.713 31.473 29.700 0.100 0.000 1.115 71 E HN 0.706 nan 8.360 nan 0.000 0.399 72 A N 2.307 125.158 122.820 0.051 0.000 2.252 72 A HA 0.261 4.580 4.320 -0.001 0.000 0.305 72 A C 1.154 178.750 177.584 0.020 0.000 1.097 72 A CA 0.091 52.148 52.037 0.033 0.000 0.849 72 A CB 0.612 19.618 19.000 0.010 0.000 1.142 72 A HN 0.841 nan 8.150 nan 0.000 0.499 73 T N -1.512 113.049 114.554 0.013 0.000 2.929 73 T HA -0.150 4.200 4.350 -0.001 0.000 0.271 73 T C 0.764 175.460 174.700 -0.007 0.000 1.085 73 T CA 1.604 63.709 62.100 0.007 0.000 1.125 73 T CB -0.390 68.482 68.868 0.008 0.000 0.874 73 T HN 0.741 nan 8.240 nan 0.000 0.494 74 D N 0.988 121.373 120.400 -0.026 0.000 2.328 74 D HA 0.187 4.827 4.640 -0.001 0.000 0.226 74 D C 1.633 177.923 176.300 -0.017 0.000 1.066 74 D CA 0.489 54.468 54.000 -0.034 0.000 0.861 74 D CB -0.758 39.998 40.800 -0.073 0.000 0.912 74 D HN 0.576 nan 8.370 nan 0.000 0.521 75 G N 0.206 109.007 108.800 0.002 0.000 2.184 75 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.264 75 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.264 75 G C 0.458 175.375 174.900 0.029 0.000 0.975 75 G CA 0.532 45.644 45.100 0.021 0.000 0.642 75 G HN 0.464 nan 8.290 nan 0.000 0.536 76 T N 0.819 115.380 114.554 0.010 0.000 2.902 76 T HA 0.416 4.766 4.350 -0.001 0.000 0.301 76 T C 0.381 175.114 174.700 0.055 0.000 1.012 76 T CA 0.266 62.377 62.100 0.019 0.000 1.151 76 T CB 2.163 71.017 68.868 -0.023 0.000 0.946 76 T HN 0.508 nan 8.240 nan 0.000 0.542 77 V N 3.281 123.250 119.914 0.093 0.000 2.384 77 V HA 0.635 4.755 4.120 -0.001 0.000 0.287 77 V C 0.756 176.940 176.094 0.149 0.000 1.020 77 V CA -0.852 61.540 62.300 0.153 0.000 0.850 77 V CB 1.645 33.598 31.823 0.216 0.000 0.987 77 V HN 1.039 nan 8.190 nan 0.000 0.436 78 G N 4.143 113.014 108.800 0.119 0.000 2.371 78 G HA2 0.764 4.724 3.960 -0.001 0.000 0.326 78 G HA3 0.764 4.724 3.960 -0.001 0.000 0.326 78 G C -1.066 173.929 174.900 0.159 0.000 1.127 78 G CA -0.359 44.761 45.100 0.033 0.000 0.885 78 G HN 0.681 nan 8.290 nan 0.000 0.477 79 F N -0.313 119.716 119.950 0.132 0.000 2.643 79 F HA 0.913 5.441 4.527 0.001 0.000 0.314 79 F C -0.259 175.602 175.800 0.102 0.000 1.096 79 F CA -1.738 56.334 58.000 0.120 0.000 0.953 79 F CB 1.676 40.758 39.000 0.137 0.000 1.345 79 F HN 0.808 nan 8.300 nan 0.000 0.468 80 A N 0.539 123.523 122.820 0.273 0.000 2.606 80 A HA 0.737 5.056 4.320 -0.001 0.000 0.293 80 A C -1.359 176.204 177.584 -0.035 0.000 1.082 80 A CA -0.581 51.490 52.037 0.056 0.000 0.685 80 A CB 1.556 20.377 19.000 -0.298 0.000 1.284 80 A HN 1.086 nan 8.150 nan 0.000 0.408 81 T N -0.508 113.981 114.554 -0.108 0.000 2.912 81 T HA 0.794 5.144 4.350 -0.001 0.000 0.288 81 T C 0.054 174.575 174.700 -0.298 0.000 1.030 81 T CA 0.342 62.295 62.100 -0.246 0.000 1.020 81 T CB 1.482 70.236 68.868 -0.190 0.000 1.056 81 T HN 1.952 nan 8.240 nan 0.000 0.480 82 G N 1.814 110.406 108.800 -0.348 0.000 2.687 82 G HA2 0.604 4.564 3.960 -0.001 0.000 0.291 82 G HA3 0.604 4.564 3.960 -0.001 0.000 0.291 82 G C -1.544 173.485 174.900 0.214 0.000 1.420 82 G CA -0.789 44.285 45.100 -0.043 0.000 0.796 82 G HN 0.562 nan 8.290 nan 0.000 0.485 83 F N 0.241 120.522 119.950 0.552 0.000 2.459 83 F HA 0.512 5.039 4.527 -0.002 0.000 0.346 83 F C 1.527 177.777 175.800 0.749 0.000 1.128 83 F CA 1.292 59.659 58.000 0.611 0.000 1.268 83 F CB 1.581 40.880 39.000 0.499 0.000 1.161 83 F HN 0.913 nan 8.300 nan 0.000 0.583 84 G N -0.076 109.151 108.800 0.711 0.000 3.611 84 G HA2 0.336 4.295 3.960 -0.001 0.000 0.217 84 G HA3 0.336 4.295 3.960 -0.001 0.000 0.217 84 G C 0.594 175.528 174.900 0.057 0.000 1.023 84 G CA 0.267 45.518 45.100 0.253 0.000 0.887 84 G HN 1.465 nan 8.290 nan 0.000 0.420 85 G N 1.249 110.158 108.800 0.183 0.000 2.552 85 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.265 85 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.265 85 G C -0.730 174.198 174.900 0.048 0.000 1.234 85 G CA 0.970 46.183 45.100 0.188 0.000 0.944 85 G HN 0.696 nan 8.290 nan 0.000 0.568 86 P HA -0.014 nan 4.420 nan 0.000 0.216 86 P C -0.902 176.386 177.300 -0.020 0.000 1.153 86 P CA 3.061 66.181 63.100 0.033 0.000 0.858 86 P CB -0.605 31.128 31.700 0.055 0.000 0.789 87 P HA -0.072 nan 4.420 nan 0.000 0.221 87 P C 1.328 178.626 177.300 -0.004 0.000 1.150 87 P CA 1.538 64.612 63.100 -0.043 0.000 0.800 87 P CB -0.394 31.258 31.700 -0.081 0.000 0.787 88 A N 0.159 122.880 122.820 -0.166 0.000 1.858 88 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 88 A C 2.557 180.012 177.584 -0.216 0.000 1.190 88 A CA 1.825 53.642 52.037 -0.366 0.000 0.617 88 A CB -1.746 16.580 19.000 -1.123 0.000 0.827 88 A HN 0.218 nan 8.150 nan 0.000 0.443 89 C N -2.807 116.398 119.300 -0.159 0.000 2.393 89 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 89 C C 2.335 177.497 174.990 0.285 0.000 1.215 89 C CA 0.845 59.946 59.018 0.138 0.000 1.743 89 C CB -1.793 26.058 27.740 0.185 0.000 2.044 89 C HN 0.833 nan 8.230 nan 0.000 0.464 90 W N 1.098 122.423 121.300 0.041 0.000 2.304 90 W HA -0.206 4.453 4.660 -0.002 0.000 0.315 90 W C 2.283 178.930 176.519 0.214 0.000 1.233 90 W CA 1.638 59.055 57.345 0.120 0.000 1.261 90 W CB -0.448 28.962 29.460 -0.083 0.000 1.150 90 W HN 0.254 nan 8.180 nan 0.000 0.494 91 L N -0.676 120.780 121.223 0.389 0.000 2.141 91 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 91 L C 2.248 179.182 176.870 0.106 0.000 1.094 91 L CA 1.044 56.025 54.840 0.235 0.000 0.763 91 L CB -1.180 41.064 42.059 0.307 0.000 0.908 91 L HN -0.123 nan 8.230 nan 0.000 0.437 92 V N -0.515 119.499 119.914 0.167 0.000 2.252 92 V HA -0.345 3.775 4.120 -0.001 0.000 0.249 92 V C 2.427 178.428 176.094 -0.155 0.000 1.056 92 V CA 1.900 64.243 62.300 0.072 0.000 1.022 92 V CB -0.704 31.055 31.823 -0.106 0.000 0.641 92 V HN 0.497 nan 8.190 nan 0.000 0.445 93 H N -1.205 117.847 119.070 -0.029 0.000 2.431 93 H HA 0.048 4.604 4.556 -0.001 0.000 0.295 93 H C 2.459 177.561 175.328 -0.378 0.000 1.038 93 H CA 1.008 56.912 56.048 -0.239 0.000 1.360 93 H CB 0.054 29.539 29.762 -0.461 0.000 1.433 93 H HN 0.416 nan 8.280 nan 0.000 0.536 94 Q N 0.117 119.688 119.800 -0.383 0.000 2.049 94 Q HA -0.095 4.244 4.340 -0.001 0.000 0.198 94 Q C 2.041 177.865 176.000 -0.294 0.000 0.971 94 Q CA 1.289 56.774 55.803 -0.530 0.000 0.833 94 Q CB -0.164 27.912 28.738 -1.104 0.000 0.896 94 Q HN 0.663 nan 8.270 nan 0.000 0.434 95 H N -1.675 117.164 119.070 -0.386 0.000 2.355 95 H HA 0.042 4.598 4.556 -0.001 0.000 0.312 95 H C 1.291 176.480 175.328 -0.233 0.000 1.051 95 H CA 0.376 56.181 56.048 -0.405 0.000 1.389 95 H CB 0.456 29.777 29.762 -0.736 0.000 1.455 95 H HN 0.083 nan 8.280 nan 0.000 0.575 96 F N 0.935 120.985 119.950 0.167 0.000 2.664 96 F HA 0.060 4.586 4.527 -0.001 0.000 0.296 96 F C 2.350 178.216 175.800 0.110 0.000 1.125 96 F CA 0.573 58.684 58.000 0.184 0.000 1.444 96 F CB -0.240 38.830 39.000 0.116 0.000 1.114 96 F HN 0.304 nan 8.300 nan 0.000 0.576 97 E N 1.689 121.961 120.200 0.120 0.000 2.153 97 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 97 E C 2.373 178.951 176.600 -0.035 0.000 0.988 97 E CA 1.336 57.756 56.400 0.033 0.000 0.811 97 E CB -0.105 29.584 29.700 -0.018 0.000 0.746 97 E HN 0.472 nan 8.360 nan 0.000 0.466 98 R N -0.223 120.168 120.500 -0.182 0.000 2.159 98 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 98 R C 1.334 177.424 176.300 -0.349 0.000 1.131 98 R CA 1.629 57.529 56.100 -0.332 0.000 0.982 98 R CB -0.559 29.437 30.300 -0.508 0.000 0.868 98 R HN 0.198 nan 8.270 nan 0.000 0.453 99 F N 0.466 120.451 119.950 0.059 0.000 2.743 99 F HA 0.247 4.774 4.527 -0.001 0.000 0.297 99 F C 1.711 177.533 175.800 0.036 0.000 1.131 99 F CA 0.220 58.249 58.000 0.049 0.000 1.426 99 F CB 0.168 39.203 39.000 0.057 0.000 1.116 99 F HN -0.091 nan 8.300 nan 0.000 0.583 100 L N -0.838 120.479 121.223 0.156 0.000 2.445 100 L HA 0.172 4.511 4.340 -0.001 0.000 0.207 100 L C 0.644 177.555 176.870 0.069 0.000 1.053 100 L CA -0.048 54.861 54.840 0.114 0.000 0.841 100 L CB 0.056 42.182 42.059 0.111 0.000 1.074 100 L HN -0.185 nan 8.230 nan 0.000 0.479 101 I N 1.908 122.504 120.570 0.044 0.000 2.587 101 I HA 0.091 4.261 4.170 -0.001 0.000 0.284 101 I C 1.377 177.510 176.117 0.027 0.000 1.134 101 I CA 1.093 62.410 61.300 0.029 0.000 1.410 101 I CB -0.440 37.566 38.000 0.009 0.000 1.392 101 I HN 0.484 nan 8.210 nan 0.000 0.545 102 G N 4.783 113.601 108.800 0.032 0.000 2.175 102 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.244 102 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.244 102 G C 0.440 175.361 174.900 0.036 0.000 0.982 102 G CA 0.054 45.171 45.100 0.029 0.000 0.641 102 G HN 0.986 nan 8.290 nan 0.000 0.527 103 A N 0.076 122.921 122.820 0.042 0.000 2.302 103 A HA 0.564 4.884 4.320 -0.001 0.000 0.285 103 A C 0.238 177.843 177.584 0.035 0.000 1.105 103 A CA 0.168 52.229 52.037 0.040 0.000 0.816 103 A CB 0.518 19.548 19.000 0.050 0.000 1.067 103 A HN 0.292 nan 8.150 nan 0.000 0.489 104 D N 2.240 122.652 120.400 0.019 0.000 2.382 104 D HA 0.125 4.765 4.640 -0.001 0.000 0.259 104 D C -1.331 174.945 176.300 -0.040 0.000 1.224 104 D CA -1.348 52.654 54.000 0.003 0.000 0.894 104 D CB 1.110 41.889 40.800 -0.036 0.000 1.127 104 D HN 0.226 nan 8.370 nan 0.000 0.487 105 P HA -0.069 nan 4.420 nan 0.000 0.226 105 P C 0.972 178.127 177.300 -0.241 0.000 1.153 105 P CA 0.534 63.585 63.100 -0.081 0.000 0.777 105 P CB 0.358 32.068 31.700 0.016 0.000 0.794 106 R N -0.367 119.934 120.500 -0.332 0.000 2.235 106 R HA 0.024 4.363 4.340 -0.001 0.000 0.213 106 R C 0.477 176.597 176.300 -0.300 0.000 1.059 106 R CA 0.407 56.247 56.100 -0.434 0.000 0.997 106 R CB -0.565 29.396 30.300 -0.565 0.000 0.884 106 R HN 0.160 nan 8.270 nan 0.000 0.462 107 N N 1.151 119.730 118.700 -0.201 0.000 3.254 107 N HA -0.027 4.713 4.740 -0.001 0.000 0.308 107 N C 0.656 176.101 175.510 -0.108 0.000 1.281 107 N CA 0.319 53.294 53.050 -0.125 0.000 1.212 107 N CB 0.678 39.124 38.487 -0.069 0.000 1.478 107 N HN 0.230 nan 8.380 nan 0.000 0.548 108 T N -2.599 111.862 114.554 -0.155 0.000 2.857 108 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 108 T C 1.559 176.269 174.700 0.017 0.000 1.048 108 T CA 0.665 62.692 62.100 -0.122 0.000 1.139 108 T CB 0.151 68.890 68.868 -0.214 0.000 0.874 108 T HN 0.093 nan 8.240 nan 0.000 0.455 109 N N 1.512 120.222 118.700 0.017 0.000 2.106 109 N HA 0.021 4.760 4.740 -0.001 0.000 0.188 109 N C 1.773 177.332 175.510 0.082 0.000 1.029 109 N CA 0.943 54.029 53.050 0.060 0.000 0.848 109 N CB -0.654 37.853 38.487 0.032 0.000 1.007 109 N HN 0.314 nan 8.380 nan 0.000 0.423 110 L N 0.988 122.233 121.223 0.035 0.000 2.056 110 L HA 0.018 4.357 4.340 -0.001 0.000 0.207 110 L C 1.901 178.779 176.870 0.012 0.000 1.078 110 L CA 1.330 56.184 54.840 0.025 0.000 0.749 110 L CB -0.546 41.519 42.059 0.011 0.000 0.901 110 L HN 0.094 nan 8.230 nan 0.000 0.433 111 L N -1.710 119.525 121.223 0.019 0.000 2.141 111 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 111 L C 2.410 179.264 176.870 -0.027 0.000 1.094 111 L CA 1.159 55.997 54.840 -0.003 0.000 0.763 111 L CB -0.666 41.404 42.059 0.019 0.000 0.908 111 L HN 0.308 nan 8.230 nan 0.000 0.437 112 F N 1.233 121.139 119.950 -0.074 0.000 2.075 112 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 112 F C 2.595 178.359 175.800 -0.061 0.000 1.113 112 F CA 1.593 59.551 58.000 -0.069 0.000 1.218 112 F CB -0.054 38.925 39.000 -0.036 0.000 0.984 112 F HN -0.013 nan 8.300 nan 0.000 0.472 113 E N 0.760 120.954 120.200 -0.010 0.000 2.085 113 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 113 E C 1.171 177.663 176.600 -0.180 0.000 0.994 113 E CA 0.782 57.145 56.400 -0.062 0.000 0.801 113 E CB -0.668 29.063 29.700 0.051 0.000 0.743 113 E HN 0.601 nan 8.360 nan 0.000 0.453 117 R N 0.813 121.257 120.500 -0.093 0.000 2.148 117 R HA 0.138 4.478 4.340 -0.001 0.000 0.223 117 R C 2.075 178.362 176.300 -0.021 0.000 1.088 117 R CA 1.021 57.101 56.100 -0.034 0.000 0.985 117 R CB -0.146 30.177 30.300 0.038 0.000 0.880 117 R HN 0.369 nan 8.270 nan 0.000 0.451 118 A N 1.142 123.935 122.820 -0.045 0.000 1.969 118 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 118 A C 1.314 179.109 177.584 0.352 0.000 1.169 118 A CA 1.083 53.223 52.037 0.172 0.000 0.635 118 A CB -0.136 18.960 19.000 0.161 0.000 0.810 118 A HN 0.365 nan 8.150 nan 0.000 0.445 122 Y N 0.637 120.545 120.300 -0.654 0.000 2.626 122 Y HA 0.900 5.449 4.550 -0.001 0.000 0.248 122 Y C 0.860 176.565 175.900 -0.326 0.000 1.147 122 Y CA -0.391 57.422 58.100 -0.479 0.000 1.219 122 Y CB 0.151 38.232 38.460 -0.632 0.000 1.279 122 Y HN 0.173 nan 8.280 nan 0.000 0.541 123 G N 0.674 109.072 108.800 -0.670 0.000 3.414 123 G HA2 0.404 4.364 3.960 -0.001 0.000 0.196 123 G HA3 0.404 4.364 3.960 -0.001 0.000 0.196 123 G C 0.307 174.952 174.900 -0.424 0.000 1.486 123 G CA -0.184 44.538 45.100 -0.630 0.000 0.811 123 G HN 0.127 nan 8.290 nan 0.000 0.704 124 R N -1.452 118.751 120.500 -0.495 0.000 2.299 124 R HA -0.152 4.187 4.340 -0.001 0.000 0.153 124 R C 0.050 176.315 176.300 -0.059 0.000 0.885 124 R CA 2.046 57.994 56.100 -0.253 0.000 1.883 124 R CB -1.370 28.861 30.300 -0.116 0.000 0.864 124 R HN 0.413 nan 8.270 nan 0.000 0.666 125 K N 0.513 120.763 120.400 -0.249 0.000 2.444 125 K HA 0.606 4.925 4.320 -0.001 0.000 0.252 125 K C 0.561 176.661 176.600 -0.834 0.000 0.993 125 K CA 0.096 56.038 56.287 -0.574 0.000 0.847 125 K CB 2.072 34.375 32.500 -0.328 0.000 1.340 125 K HN 0.350 nan 8.250 nan 0.000 0.446 126 G N 0.602 108.420 108.800 -1.637 0.000 2.512 126 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.240 126 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.240 126 G C 0.513 175.048 174.900 -0.608 0.000 1.246 126 G CA 0.153 44.727 45.100 -0.876 0.000 0.919 126 G HN 0.501 nan 8.290 nan 0.000 0.577 127 L N 2.390 123.402 121.223 -0.351 0.000 2.013 127 L HA 0.085 4.424 4.340 -0.001 0.000 0.212 127 L C 0.411 177.175 176.870 -0.177 0.000 1.073 127 L CA 3.624 58.307 54.840 -0.261 0.000 0.753 127 L CB -1.458 40.533 42.059 -0.114 0.000 0.890 127 L HN 0.450 nan 8.230 nan 0.000 0.432 128 P HA -0.104 nan 4.420 nan 0.000 0.222 128 P C 1.750 179.017 177.300 -0.056 0.000 1.147 128 P CA 1.081 64.200 63.100 0.032 0.000 0.790 128 P CB -0.055 31.616 31.700 -0.047 0.000 0.780 129 I N -0.676 119.797 120.570 -0.162 0.000 2.584 129 I HA -0.028 4.142 4.170 -0.001 0.000 0.255 129 I C 2.211 178.315 176.117 -0.022 0.000 1.145 129 I CA 0.795 62.052 61.300 -0.072 0.000 1.462 129 I CB -1.946 36.052 38.000 -0.004 0.000 1.102 129 I HN -0.097 nan 8.210 nan 0.000 0.433 130 A N 1.331 124.056 122.820 -0.158 0.000 1.908 130 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 130 A C 2.535 180.205 177.584 0.142 0.000 1.181 130 A CA 2.079 54.063 52.037 -0.088 0.000 0.627 130 A CB -0.972 17.742 19.000 -0.476 0.000 0.818 130 A HN 0.249 nan 8.150 nan 0.000 0.445 131 V N 0.192 120.166 119.914 0.101 0.000 2.295 131 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 131 V C 2.407 178.541 176.094 0.066 0.000 1.049 131 V CA 2.100 64.522 62.300 0.203 0.000 1.024 131 V CB -0.821 31.143 31.823 0.236 0.000 0.648 131 V HN 0.584 nan 8.190 nan 0.000 0.447 132 I N 0.374 120.860 120.570 -0.141 0.000 2.226 132 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 132 I C 2.602 178.727 176.117 0.014 0.000 1.100 132 I CA 1.623 62.783 61.300 -0.232 0.000 1.374 132 I CB -0.476 37.350 38.000 -0.289 0.000 1.057 132 I HN 0.267 nan 8.210 nan 0.000 0.413 133 S N 0.460 116.215 115.700 0.092 0.000 2.359 133 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 133 S C 2.075 176.697 174.600 0.037 0.000 1.035 133 S CA 1.453 59.714 58.200 0.101 0.000 1.018 133 S CB -0.442 62.840 63.200 0.136 0.000 0.876 133 S HN 0.247 nan 8.310 nan 0.000 0.448 134 V N 2.082 122.026 119.914 0.051 0.000 2.453 134 V HA -0.077 4.043 4.120 -0.001 0.000 0.247 134 V C 2.086 178.162 176.094 -0.029 0.000 1.048 134 V CA 1.136 63.397 62.300 -0.065 0.000 1.049 134 V CB -0.670 31.078 31.823 -0.126 0.000 0.672 134 V HN 0.448 nan 8.190 nan 0.000 0.457 135 I N 0.657 121.257 120.570 0.051 0.000 2.163 135 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 135 I C 2.360 178.516 176.117 0.065 0.000 1.085 135 I CA 2.443 63.777 61.300 0.057 0.000 1.347 135 I CB -0.503 37.518 38.000 0.035 0.000 1.044 135 I HN 0.419 nan 8.210 nan 0.000 0.408 136 D N 1.019 121.471 120.400 0.086 0.000 2.144 136 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 136 D C 2.277 178.735 176.300 0.263 0.000 0.978 136 D CA 1.070 55.170 54.000 0.166 0.000 0.833 136 D CB 0.029 40.954 40.800 0.207 0.000 0.961 136 D HN 0.214 nan 8.370 nan 0.000 0.470 137 L N 0.013 121.313 121.223 0.128 0.000 2.093 137 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 137 L C 2.561 179.565 176.870 0.223 0.000 1.085 137 L CA 1.069 55.977 54.840 0.114 0.000 0.755 137 L CB -0.446 41.348 42.059 -0.441 0.000 0.904 137 L HN 0.090 nan 8.230 nan 0.000 0.435 138 A N -0.097 122.776 122.820 0.088 0.000 1.972 138 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 138 A C 2.252 179.904 177.584 0.114 0.000 1.169 138 A CA 1.275 53.375 52.037 0.106 0.000 0.635 138 A CB -0.604 18.453 19.000 0.095 0.000 0.810 138 A HN 0.347 nan 8.150 nan 0.000 0.446 139 L N -2.713 118.567 121.223 0.095 0.000 2.046 139 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 139 L C 2.519 179.356 176.870 -0.055 0.000 1.077 139 L CA 1.290 56.126 54.840 -0.007 0.000 0.747 139 L CB -0.383 41.624 42.059 -0.086 0.000 0.896 139 L HN 0.619 nan 8.230 nan 0.000 0.432 140 W N 0.168 121.493 121.300 0.042 0.000 2.418 140 W HA -0.172 4.488 4.660 -0.001 0.000 0.292 140 W C 2.350 178.771 176.519 -0.163 0.000 1.213 140 W CA 1.109 58.431 57.345 -0.037 0.000 1.283 140 W CB -0.220 29.251 29.460 0.019 0.000 1.119 140 W HN 0.195 nan 8.180 nan 0.000 0.542 141 D N 0.273 120.777 120.400 0.173 0.000 2.092 141 D HA -0.238 4.402 4.640 -0.001 0.000 0.193 141 D C 2.066 178.337 176.300 -0.047 0.000 0.994 141 D CA 1.585 55.592 54.000 0.011 0.000 0.828 141 D CB -0.415 40.413 40.800 0.048 0.000 0.963 141 D HN -0.026 nan 8.370 nan 0.000 0.450 142 L N 0.200 121.420 121.223 -0.005 0.000 2.013 142 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 142 L C 2.236 179.120 176.870 0.023 0.000 1.073 142 L CA 1.605 56.448 54.840 0.006 0.000 0.753 142 L CB -0.603 41.474 42.059 0.031 0.000 0.890 142 L HN 0.212 nan 8.230 nan 0.000 0.432 143 L N -0.980 120.251 121.223 0.013 0.000 2.017 143 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 143 L C 2.556 179.468 176.870 0.071 0.000 1.073 143 L CA 1.345 56.220 54.840 0.057 0.000 0.745 143 L CB -1.449 40.532 42.059 -0.130 0.000 0.894 143 L HN 0.463 nan 8.230 nan 0.000 0.432 144 G N -0.138 108.667 108.800 0.009 0.000 2.440 144 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 144 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 144 G C 1.705 176.592 174.900 -0.022 0.000 1.154 144 G CA 0.686 45.772 45.100 -0.024 0.000 0.767 144 G HN 0.278 nan 8.290 nan 0.000 0.552 145 K N -0.225 120.155 120.400 -0.034 0.000 2.057 145 K HA -0.006 4.314 4.320 -0.001 0.000 0.207 145 K C 2.598 179.177 176.600 -0.035 0.000 1.049 145 K CA 1.016 57.284 56.287 -0.032 0.000 0.931 145 K CB -0.209 32.268 32.500 -0.037 0.000 0.714 145 K HN 0.215 nan 8.250 nan 0.000 0.440 146 V N 1.238 121.125 119.914 -0.045 0.000 2.407 146 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 146 V C 1.918 177.955 176.094 -0.094 0.000 1.055 146 V CA 1.618 63.839 62.300 -0.131 0.000 1.049 146 V CB -0.410 31.232 31.823 -0.301 0.000 0.662 146 V HN 0.261 nan 8.190 nan 0.000 0.455 147 R N -0.097 120.404 120.500 0.001 0.000 2.317 147 R HA 0.133 4.472 4.340 -0.001 0.000 0.208 147 R C 0.831 177.133 176.300 0.003 0.000 0.914 147 R CA 0.118 56.236 56.100 0.029 0.000 1.060 147 R CB -0.348 30.006 30.300 0.090 0.000 1.015 147 R HN 0.615 nan 8.270 nan 0.000 0.498 148 N N 1.816 120.510 118.700 -0.010 0.000 2.725 148 N HA -0.196 4.543 4.740 -0.001 0.000 0.251 148 N C -1.303 174.203 175.510 -0.007 0.000 1.031 148 N CA 0.742 53.787 53.050 -0.008 0.000 0.720 148 N CB -0.377 38.105 38.487 -0.008 0.000 0.930 148 N HN 0.423 nan 8.380 nan 0.000 0.543 149 E N -0.325 119.868 120.200 -0.013 0.000 2.356 149 E HA 0.448 4.798 4.350 -0.001 0.000 0.275 149 E C -2.702 173.876 176.600 -0.036 0.000 0.904 149 E CA -1.889 54.492 56.400 -0.031 0.000 0.757 149 E CB 2.144 31.821 29.700 -0.038 0.000 1.232 149 E HN 0.106 nan 8.360 nan 0.000 0.442 150 P HA 0.018 nan 4.420 nan 0.000 0.275 150 P C 0.775 178.054 177.300 -0.036 0.000 1.228 150 P CA -0.220 62.904 63.100 0.041 0.000 0.786 150 P CB 0.807 32.631 31.700 0.206 0.000 0.927 151 V N 2.192 122.044 119.914 -0.103 0.000 2.380 151 V HA -0.290 3.830 4.120 -0.001 0.000 0.251 151 V C 2.147 178.267 176.094 0.042 0.000 1.063 151 V CA 2.330 64.516 62.300 -0.191 0.000 1.055 151 V CB -1.710 29.617 31.823 -0.826 0.000 0.657 151 V HN 0.670 nan 8.190 nan 0.000 0.455 152 Y N 0.746 121.196 120.300 0.249 0.000 2.333 152 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 152 Y C 2.345 178.274 175.900 0.048 0.000 1.144 152 Y CA 1.196 59.371 58.100 0.126 0.000 1.228 152 Y CB -0.470 38.035 38.460 0.074 0.000 0.985 152 Y HN 0.014 nan 8.280 nan 0.000 0.542 153 R N 0.932 121.084 120.500 -0.580 0.000 2.276 153 R HA 0.122 4.461 4.340 -0.001 0.000 0.203 153 R C 1.658 177.871 176.300 -0.145 0.000 1.017 153 R CA 0.726 56.572 56.100 -0.423 0.000 1.010 153 R CB -0.401 29.624 30.300 -0.457 0.000 0.900 153 R HN 0.519 nan 8.270 nan 0.000 0.469 154 L N 0.423 121.611 121.223 -0.058 0.000 2.554 154 L HA 0.225 4.565 4.340 -0.001 0.000 0.225 154 L C 1.618 178.538 176.870 0.083 0.000 1.104 154 L CA 0.362 55.235 54.840 0.056 0.000 0.866 154 L CB 0.058 42.226 42.059 0.181 0.000 1.047 154 L HN 0.041 nan 8.230 nan 0.000 0.468 155 I N -4.123 116.454 120.570 0.010 0.000 3.936 155 I HA 0.568 4.738 4.170 -0.001 0.000 0.330 155 I C 0.872 176.985 176.117 -0.007 0.000 1.509 155 I CA 0.189 61.477 61.300 -0.020 0.000 1.126 155 I CB 0.570 38.481 38.000 -0.149 0.000 1.115 155 I HN 0.069 nan 8.210 nan 0.000 0.424 156 G N 0.283 109.083 108.800 0.000 0.000 2.273 156 G HA2 0.203 4.163 3.960 -0.001 0.000 0.162 156 G HA3 0.203 4.163 3.960 -0.001 0.000 0.162 156 G C 0.632 175.536 174.900 0.006 0.000 1.006 156 G CA -0.264 44.834 45.100 -0.004 0.000 0.704 156 G HN 1.379 nan 8.290 nan 0.000 0.487 157 G N -0.389 108.425 108.800 0.023 0.000 2.660 157 G HA2 0.402 4.361 3.960 -0.001 0.000 0.215 157 G HA3 0.402 4.361 3.960 -0.001 0.000 0.215 157 G C 0.260 175.269 174.900 0.182 0.000 1.345 157 G CA 0.876 46.009 45.100 0.054 0.000 0.877 157 G HN 2.087 nan 8.290 nan 0.000 0.549 158 A N -0.477 122.461 122.820 0.196 0.000 2.289 158 A HA 0.752 5.072 4.320 -0.001 0.000 0.298 158 A C 1.359 178.960 177.584 0.029 0.000 1.208 158 A CA 1.052 53.167 52.037 0.131 0.000 0.845 158 A CB 0.690 19.774 19.000 0.140 0.000 1.125 158 A HN 2.222 nan 8.150 nan 0.000 0.517 159 T N -0.547 113.994 114.554 -0.021 0.000 3.057 159 T HA 0.189 4.539 4.350 -0.001 0.000 0.254 159 T C 0.530 175.198 174.700 -0.053 0.000 1.094 159 T CA 0.601 62.674 62.100 -0.045 0.000 1.088 159 T CB -0.357 68.466 68.868 -0.075 0.000 0.934 159 T HN 0.766 nan 8.240 nan 0.000 0.497 160 K N 0.891 121.255 120.400 -0.060 0.000 2.509 160 K HA 0.434 4.754 4.320 -0.001 0.000 0.266 160 K C 0.065 176.630 176.600 -0.059 0.000 0.987 160 K CA -0.792 55.459 56.287 -0.060 0.000 0.868 160 K CB 1.695 34.151 32.500 -0.073 0.000 1.421 160 K HN 0.147 nan 8.250 nan 0.000 0.444 161 E N 0.648 120.819 120.200 -0.048 0.000 2.385 161 E HA 0.015 4.364 4.350 -0.001 0.000 0.194 161 E C 0.137 176.713 176.600 -0.041 0.000 1.013 161 E CA 0.044 56.419 56.400 -0.042 0.000 0.866 161 E CB 0.464 30.148 29.700 -0.026 0.000 0.832 161 E HN 0.425 nan 8.360 nan 0.000 0.500 162 R N 0.992 121.470 120.500 -0.037 0.000 2.502 162 R HA 0.347 4.687 4.340 -0.001 0.000 0.300 162 R C -1.619 174.683 176.300 0.003 0.000 0.984 162 R CA -0.713 55.391 56.100 0.007 0.000 0.882 162 R CB 1.151 31.441 30.300 -0.017 0.000 1.180 162 R HN 0.002 nan 8.270 nan 0.000 0.444 163 L N 4.407 125.647 121.223 0.028 0.000 2.261 163 L HA 0.293 4.633 4.340 -0.001 0.000 0.289 163 L C -0.315 176.608 176.870 0.088 0.000 1.059 163 L CA -0.158 54.663 54.840 -0.032 0.000 0.816 163 L CB 1.042 43.004 42.059 -0.161 0.000 1.191 163 L HN 0.400 nan 8.230 nan 0.000 0.431 164 D N 3.428 123.900 120.400 0.120 0.000 2.264 164 D HA 0.298 4.937 4.640 -0.001 0.000 0.250 164 D C -0.459 176.104 176.300 0.438 0.000 1.113 164 D CA 0.187 54.391 54.000 0.340 0.000 0.871 164 D CB 1.095 42.047 40.800 0.253 0.000 1.167 164 D HN 0.124 nan 8.370 nan 0.000 0.447 165 F N 1.691 121.930 119.950 0.481 0.000 2.450 165 F HA 0.274 4.801 4.527 -0.001 0.000 0.332 165 F C 0.442 176.393 175.800 0.252 0.000 1.093 165 F CA -1.234 57.017 58.000 0.419 0.000 1.003 165 F CB 1.020 40.256 39.000 0.394 0.000 1.151 165 F HN 0.258 nan 8.300 nan 0.000 0.474 166 Y N 0.804 121.107 120.300 0.004 0.000 2.488 166 Y HA 0.676 5.226 4.550 -0.000 0.000 0.325 166 Y C -0.702 175.064 175.900 -0.223 0.000 1.204 166 Y CA -1.939 55.890 58.100 -0.451 0.000 1.229 166 Y CB 0.876 38.720 38.460 -1.027 0.000 1.274 166 Y HN 0.633 nan 8.280 nan 0.000 0.493 167 C N 2.257 121.351 119.300 -0.344 0.000 2.379 167 C HA 0.678 5.137 4.460 -0.001 0.000 0.323 167 C C -0.481 174.346 174.990 -0.272 0.000 1.262 167 C CA -0.107 58.557 59.018 -0.589 0.000 1.581 167 C CB 0.414 27.489 27.740 -1.108 0.000 2.221 167 C HN 0.962 nan 8.230 nan 0.000 0.497 168 T N 4.207 118.632 114.554 -0.216 0.000 2.749 168 T HA 0.782 5.131 4.350 -0.001 0.000 0.287 168 T C 0.205 174.830 174.700 -0.125 0.000 0.970 168 T CA 0.160 62.219 62.100 -0.068 0.000 0.980 168 T CB 1.144 70.046 68.868 0.057 0.000 0.924 168 T HN 1.343 nan 8.240 nan 0.000 0.456 169 G N 3.718 112.327 108.800 -0.319 0.000 2.313 169 G HA2 0.388 4.347 3.960 -0.001 0.000 0.296 169 G HA3 0.388 4.347 3.960 -0.001 0.000 0.296 169 G C -2.798 171.628 174.900 -0.790 0.000 1.356 169 G CA -0.898 43.695 45.100 -0.846 0.000 0.833 169 G HN 0.295 nan 8.290 nan 0.000 0.552 170 P HA 0.201 nan 4.420 nan 0.000 0.249 170 P C -0.107 176.987 177.300 -0.344 0.000 1.229 170 P CA 0.710 63.504 63.100 -0.510 0.000 0.788 170 P CB 0.588 32.028 31.700 -0.435 0.000 1.072 171 E N 0.976 120.945 120.200 -0.384 0.000 2.683 171 E HA 0.192 4.541 4.350 -0.001 0.000 0.224 171 E C -1.939 174.513 176.600 -0.248 0.000 1.046 171 E CA -1.761 54.489 56.400 -0.250 0.000 0.811 171 E CB 1.373 30.954 29.700 -0.198 0.000 1.296 171 E HN 0.269 nan 8.360 nan 0.000 0.421 172 P HA -0.124 nan 4.420 nan 0.000 0.230 172 P C 1.298 178.462 177.300 -0.227 0.000 1.158 172 P CA 0.977 63.964 63.100 -0.188 0.000 0.769 172 P CB 0.063 31.662 31.700 -0.168 0.000 0.807 173 T N -2.280 112.147 114.554 -0.211 0.000 2.821 173 T HA -0.010 4.340 4.350 -0.001 0.000 0.267 173 T C 2.069 176.654 174.700 -0.193 0.000 1.046 173 T CA 1.138 63.098 62.100 -0.234 0.000 1.139 173 T CB -1.013 67.759 68.868 -0.159 0.000 0.871 173 T HN 0.013 nan 8.240 nan 0.000 0.454 174 A N 2.158 124.893 122.820 -0.142 0.000 1.877 174 A HA 0.329 4.649 4.320 -0.001 0.000 0.216 174 A C 2.886 180.450 177.584 -0.034 0.000 1.186 174 A CA 1.970 53.954 52.037 -0.089 0.000 0.620 174 A CB -1.536 17.411 19.000 -0.087 0.000 0.822 174 A HN 0.758 nan 8.150 nan 0.000 0.443 175 A N -0.027 122.764 122.820 -0.048 0.000 1.884 175 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 175 A C 2.159 179.846 177.584 0.172 0.000 1.197 175 A CA 2.422 54.512 52.037 0.087 0.000 0.637 175 A CB -0.634 18.359 19.000 -0.011 0.000 0.827 175 A HN 0.577 nan 8.150 nan 0.000 0.450 176 K N -0.308 119.999 120.400 -0.154 0.000 2.009 176 K HA -0.022 4.298 4.320 -0.001 0.000 0.210 176 K C 1.283 177.810 176.600 -0.122 0.000 1.049 176 K CA 0.912 56.981 56.287 -0.364 0.000 0.929 176 K CB -0.454 31.474 32.500 -0.954 0.000 0.714 176 K HN 0.532 nan 8.250 nan 0.000 0.440 180 F N 1.869 121.896 119.950 0.128 0.000 2.518 180 F HA 0.270 4.797 4.527 -0.001 0.000 0.359 180 F C 1.943 177.887 175.800 0.240 0.000 1.118 180 F CA -0.333 57.756 58.000 0.149 0.000 1.287 180 F CB 0.577 39.616 39.000 0.064 0.000 1.132 180 F HN 0.356 nan 8.300 nan 0.000 0.587 181 W N 1.511 122.992 121.300 0.301 0.000 2.770 181 W HA 0.422 5.082 4.660 -0.000 0.000 0.256 181 W C -0.074 176.303 176.519 -0.237 0.000 1.291 181 W CA 0.613 58.012 57.345 0.089 0.000 1.396 181 W CB -0.410 29.043 29.460 -0.011 0.000 1.114 181 W HN 0.498 nan 8.180 nan 0.000 0.637 182 G N 0.080 108.424 108.800 -0.761 0.000 2.660 182 G HA2 0.483 4.442 3.960 -0.001 0.000 0.290 182 G HA3 0.483 4.442 3.960 -0.001 0.000 0.290 182 G C -1.520 173.005 174.900 -0.624 0.000 1.432 182 G CA -0.298 44.078 45.100 -1.207 0.000 0.807 182 G HN 0.208 nan 8.290 nan 0.000 0.485 183 G N -0.319 108.154 108.800 -0.546 0.000 2.643 183 G HA2 0.579 4.538 3.960 -0.001 0.000 0.305 183 G HA3 0.579 4.538 3.960 -0.001 0.000 0.305 183 G C -1.159 173.525 174.900 -0.360 0.000 1.387 183 G CA -0.618 44.340 45.100 -0.237 0.000 0.982 183 G HN 0.556 nan 8.290 nan 0.000 0.501 184 K N 1.649 121.898 120.400 -0.252 0.000 2.339 184 K HA 0.582 4.902 4.320 -0.001 0.000 0.264 184 K C -0.075 176.413 176.600 -0.186 0.000 0.986 184 K CA -0.658 55.486 56.287 -0.239 0.000 0.866 184 K CB 1.619 34.101 32.500 -0.031 0.000 1.103 184 K HN 0.472 nan 8.250 nan 0.000 0.441 185 V N 1.809 121.603 119.914 -0.199 0.000 2.612 185 V HA 0.657 4.776 4.120 -0.001 0.000 0.301 185 V C -2.501 173.631 176.094 0.063 0.000 1.046 185 V CA -2.531 59.700 62.300 -0.114 0.000 0.946 185 V CB 1.040 32.748 31.823 -0.192 0.000 1.003 185 V HN 0.694 nan 8.190 nan 0.000 0.459 186 P HA 0.286 nan 4.420 nan 0.000 0.281 186 P C -0.541 176.776 177.300 0.028 0.000 1.252 186 P CA -0.388 62.797 63.100 0.141 0.000 0.778 186 P CB 1.294 33.117 31.700 0.204 0.000 0.895 187 L N 7.412 128.656 121.223 0.035 0.000 2.477 187 L HA 0.140 4.480 4.340 -0.001 0.000 0.272 187 L C -1.402 175.321 176.870 -0.245 0.000 1.157 187 L CA -1.380 53.423 54.840 -0.060 0.000 0.889 187 L CB 0.207 42.354 42.059 0.147 0.000 1.158 187 L HN 0.283 nan 8.230 nan 0.000 0.473 188 P HA -0.069 nan 4.420 nan 0.000 0.218 188 P C -0.373 176.465 177.300 -0.770 0.000 1.152 188 P CA 1.138 63.741 63.100 -0.828 0.000 0.826 188 P CB 0.106 31.009 31.700 -1.327 0.000 0.790 189 F N 0.070 119.982 119.950 -0.063 0.000 2.522 189 F HA 0.352 4.878 4.527 -0.001 0.000 0.324 189 F C 1.180 176.948 175.800 -0.053 0.000 1.077 189 F CA -1.149 56.834 58.000 -0.028 0.000 0.944 189 F CB 0.651 39.656 39.000 0.007 0.000 1.175 189 F HN 0.035 nan 8.300 nan 0.000 0.468 190 C N 1.154 120.485 119.300 0.052 0.000 2.328 190 C HA 0.572 5.032 4.460 -0.001 0.000 0.378 190 C C -1.617 173.129 174.990 -0.407 0.000 1.249 190 C CA -1.913 56.991 59.018 -0.189 0.000 2.204 190 C CB 1.677 29.311 27.740 -0.178 0.000 2.218 190 C HN 0.676 nan 8.230 nan 0.000 0.564 191 P HA -0.014 nan 4.420 nan 0.000 0.225 191 P C 0.680 177.794 177.300 -0.311 0.000 1.148 191 P CA 1.430 64.071 63.100 -0.766 0.000 0.779 191 P CB -0.056 31.254 31.700 -0.651 0.000 0.780 192 D N -1.033 119.216 120.400 -0.252 0.000 2.347 192 D HA -0.081 4.559 4.640 -0.001 0.000 0.215 192 D C 0.996 177.237 176.300 -0.097 0.000 0.976 192 D CA 0.801 54.702 54.000 -0.166 0.000 0.884 192 D CB -0.506 40.172 40.800 -0.204 0.000 0.915 192 D HN 0.139 nan 8.370 nan 0.000 0.526 193 D N 0.088 120.443 120.400 -0.076 0.000 2.363 193 D HA 0.129 4.769 4.640 -0.001 0.000 0.226 193 D C 1.486 177.768 176.300 -0.030 0.000 1.020 193 D CA 0.633 54.612 54.000 -0.036 0.000 0.892 193 D CB 0.210 41.008 40.800 -0.003 0.000 0.900 193 D HN 0.196 nan 8.370 nan 0.000 0.531 194 G N 0.686 109.468 108.800 -0.030 0.000 2.562 194 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.250 194 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.250 194 G C 0.715 175.591 174.900 -0.040 0.000 1.269 194 G CA 0.026 45.103 45.100 -0.038 0.000 0.919 194 G HN 0.322 nan 8.290 nan 0.000 0.574 195 H N 0.543 119.645 119.070 0.053 0.000 2.462 195 H HA 0.023 4.579 4.556 -0.001 0.000 0.292 195 H C 2.587 177.920 175.328 0.009 0.000 1.049 195 H CA 1.367 57.436 56.048 0.036 0.000 1.334 195 H CB 0.124 29.894 29.762 0.014 0.000 1.404 195 H HN 0.489 nan 8.280 nan 0.000 0.544 196 E N 0.681 120.931 120.200 0.083 0.000 2.051 196 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 196 E C 2.495 179.038 176.600 -0.095 0.000 0.991 196 E CA 0.909 57.301 56.400 -0.014 0.000 0.799 196 E CB -0.360 29.311 29.700 -0.048 0.000 0.748 196 E HN 0.521 nan 8.360 nan 0.000 0.449 197 G N 1.423 110.158 108.800 -0.108 0.000 2.440 197 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 197 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 197 G C 1.742 176.683 174.900 0.069 0.000 1.154 197 G CA 0.836 45.845 45.100 -0.151 0.000 0.767 197 G HN 0.269 nan 8.290 nan 0.000 0.552 198 L N -0.117 121.189 121.223 0.139 0.000 2.017 198 L HA 0.050 4.389 4.340 -0.001 0.000 0.208 198 L C 2.920 179.849 176.870 0.097 0.000 1.073 198 L CA 1.677 56.592 54.840 0.125 0.000 0.745 198 L CB -0.260 41.779 42.059 -0.033 0.000 0.894 198 L HN 0.202 nan 8.230 nan 0.000 0.432 199 R N -0.165 120.375 120.500 0.066 0.000 2.091 199 R HA -0.234 4.105 4.340 -0.001 0.000 0.238 199 R C 2.277 178.624 176.300 0.078 0.000 1.136 199 R CA 1.974 58.111 56.100 0.061 0.000 0.959 199 R CB -0.080 30.243 30.300 0.037 0.000 0.856 199 R HN 0.309 nan 8.270 nan 0.000 0.437 200 K N -0.192 120.230 120.400 0.038 0.000 2.148 200 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 200 K C 1.906 178.692 176.600 0.309 0.000 1.050 200 K CA 1.235 57.573 56.287 0.085 0.000 0.942 200 K CB -0.036 32.326 32.500 -0.229 0.000 0.724 200 K HN 0.166 nan 8.250 nan 0.000 0.446 201 N N 0.450 119.354 118.700 0.341 0.000 2.058 201 N HA -0.142 4.597 4.740 -0.001 0.000 0.191 201 N C 1.770 177.490 175.510 0.350 0.000 1.037 201 N CA 1.119 54.401 53.050 0.386 0.000 0.848 201 N CB -0.449 38.263 38.487 0.374 0.000 1.021 201 N HN -0.086 nan 8.380 nan 0.000 0.422 202 V N 1.603 121.669 119.914 0.253 0.000 2.324 202 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 202 V C 2.108 178.314 176.094 0.185 0.000 1.060 202 V CA 1.719 64.142 62.300 0.205 0.000 1.042 202 V CB -0.494 31.412 31.823 0.137 0.000 0.650 202 V HN 0.365 nan 8.190 nan 0.000 0.450 203 E N -0.921 119.388 120.200 0.181 0.000 2.072 203 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 203 E C 2.002 178.689 176.600 0.147 0.000 0.985 203 E CA 1.379 57.862 56.400 0.138 0.000 0.801 203 E CB -0.225 29.550 29.700 0.124 0.000 0.750 203 E HN 0.635 nan 8.360 nan 0.000 0.452 204 F N 1.321 121.318 119.950 0.078 0.000 2.095 204 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 204 F C 1.812 177.614 175.800 0.004 0.000 1.104 204 F CA 1.424 59.443 58.000 0.032 0.000 1.232 204 F CB -0.026 39.052 39.000 0.130 0.000 0.987 204 F HN -0.075 nan 8.300 nan 0.000 0.475 205 L N -0.298 121.067 121.223 0.236 0.000 2.109 205 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 205 L C 2.647 179.529 176.870 0.019 0.000 1.086 205 L CA 0.929 55.848 54.840 0.132 0.000 0.760 205 L CB -0.765 41.415 42.059 0.201 0.000 0.910 205 L HN -0.003 nan 8.230 nan 0.000 0.437 206 R N 0.763 121.279 120.500 0.027 0.000 2.096 206 R HA -0.248 4.091 4.340 -0.001 0.000 0.240 206 R C 2.346 178.605 176.300 -0.067 0.000 1.139 206 R CA 2.006 58.104 56.100 -0.004 0.000 0.952 206 R CB -0.393 29.916 30.300 0.015 0.000 0.854 206 R HN 0.348 nan 8.270 nan 0.000 0.436 207 K N 0.157 120.465 120.400 -0.153 0.000 2.057 207 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 207 K C 1.736 178.173 176.600 -0.270 0.000 1.049 207 K CA 1.826 57.967 56.287 -0.242 0.000 0.931 207 K CB -0.164 32.120 32.500 -0.360 0.000 0.714 207 K HN 0.378 nan 8.250 nan 0.000 0.440 208 H N -0.851 118.076 119.070 -0.238 0.000 2.357 208 H HA -0.050 4.505 4.556 -0.001 0.000 0.301 208 H C 2.165 177.411 175.328 -0.136 0.000 1.082 208 H CA 1.301 57.211 56.048 -0.230 0.000 1.342 208 H CB 0.129 29.704 29.762 -0.312 0.000 1.389 208 H HN 0.106 nan 8.280 nan 0.000 0.511 209 R N 1.472 121.981 120.500 0.014 0.000 2.096 209 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 209 R C 1.719 178.015 176.300 -0.007 0.000 1.127 209 R CA 1.523 57.626 56.100 0.003 0.000 0.968 209 R CB -0.129 30.170 30.300 -0.002 0.000 0.861 209 R HN 0.420 nan 8.270 nan 0.000 0.440 210 E N -0.504 119.679 120.200 -0.028 0.000 2.112 210 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 210 E C 1.836 178.411 176.600 -0.041 0.000 0.979 210 E CA 0.962 57.343 56.400 -0.032 0.000 0.814 210 E CB -0.067 29.609 29.700 -0.040 0.000 0.762 210 E HN 0.450 nan 8.360 nan 0.000 0.460 211 A N 1.400 124.188 122.820 -0.053 0.000 1.930 211 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 211 A C 2.412 179.953 177.584 -0.071 0.000 1.175 211 A CA 1.670 53.669 52.037 -0.063 0.000 0.627 211 A CB -0.472 18.488 19.000 -0.068 0.000 0.815 211 A HN 0.220 nan 8.150 nan 0.000 0.443 212 V N -3.944 115.936 119.914 -0.057 0.000 3.590 212 V HA 0.536 4.656 4.120 -0.001 0.000 0.265 212 V C 1.065 177.139 176.094 -0.033 0.000 1.239 212 V CA 0.560 62.804 62.300 -0.093 0.000 1.117 212 V CB -1.148 30.627 31.823 -0.080 0.000 0.818 212 V HN 1.776 nan 8.190 nan 0.000 0.451 213 G N 1.223 110.020 108.800 -0.006 0.000 2.757 213 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.638 213 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.638 213 G C -1.526 173.397 174.900 0.039 0.000 1.344 213 G CA -0.108 44.998 45.100 0.010 0.000 0.855 213 G HN 0.331 nan 8.290 nan 0.000 0.537 214 P HA 0.156 nan 4.420 nan 0.000 0.236 214 P C 0.441 177.763 177.300 0.037 0.000 1.177 214 P CA 1.382 64.499 63.100 0.028 0.000 0.773 214 P CB 0.319 32.031 31.700 0.019 0.000 0.878 215 D N -1.762 118.676 120.400 0.064 0.000 2.454 215 D HA 0.096 4.736 4.640 -0.001 0.000 0.214 215 D C 0.009 176.368 176.300 0.099 0.000 1.088 215 D CA -0.207 53.831 54.000 0.064 0.000 0.855 215 D CB -0.160 40.676 40.800 0.061 0.000 1.025 215 D HN 0.068 nan 8.370 nan 0.000 0.502 216 F N 2.866 122.800 119.950 -0.027 0.000 2.472 216 F HA 0.296 4.822 4.527 -0.001 0.000 0.364 216 F C -2.126 173.630 175.800 -0.074 0.000 1.090 216 F CA -2.346 55.634 58.000 -0.034 0.000 1.188 216 F CB 0.792 39.763 39.000 -0.048 0.000 1.105 216 F HN -0.279 nan 8.300 nan 0.000 0.536 217 P HA 0.143 nan 4.420 nan 0.000 0.262 217 P C -0.542 176.352 177.300 -0.677 0.000 1.199 217 P CA 0.592 63.364 63.100 -0.545 0.000 0.763 217 P CB 0.410 31.854 31.700 -0.426 0.000 0.790 221 D N 2.803 123.279 120.400 0.128 0.000 2.325 221 D HA 0.285 4.925 4.640 -0.001 0.000 0.251 221 D C 0.604 177.078 176.300 0.289 0.000 1.196 221 D CA -0.012 54.146 54.000 0.263 0.000 0.866 221 D CB 1.650 42.615 40.800 0.275 0.000 1.101 221 D HN 0.685 nan 8.370 nan 0.000 0.476 222 C N 4.081 123.591 119.300 0.351 0.000 3.038 222 C HA 0.139 4.598 4.460 -0.001 0.000 0.279 222 C C 0.513 175.694 174.990 0.318 0.000 1.276 222 C CA -0.626 58.589 59.018 0.329 0.000 1.697 222 C CB -2.012 25.950 27.740 0.370 0.000 2.032 222 C HN 0.791 nan 8.230 nan 0.000 0.636 226 L N 2.216 123.403 121.223 -0.060 0.000 2.578 226 L HA 0.731 5.071 4.340 -0.001 0.000 0.259 226 L C 0.168 176.987 176.870 -0.086 0.000 1.082 226 L CA -1.037 53.755 54.840 -0.080 0.000 0.843 226 L CB 0.325 42.422 42.059 0.065 0.000 1.535 226 L HN 0.468 nan 8.230 nan 0.000 0.510 227 N N -2.619 116.048 118.700 -0.054 0.000 2.761 227 N HA 0.368 5.108 4.740 -0.001 0.000 0.283 227 N C 0.043 175.514 175.510 -0.065 0.000 1.377 227 N CA -0.936 52.070 53.050 -0.074 0.000 0.791 227 N CB 1.038 39.485 38.487 -0.067 0.000 1.540 227 N HN 0.137 nan 8.380 nan 0.000 0.539 228 V N -0.106 119.745 119.914 -0.106 0.000 2.307 228 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 228 V C 2.037 178.088 176.094 -0.072 0.000 1.045 228 V CA 2.156 64.376 62.300 -0.133 0.000 1.024 228 V CB -0.980 30.750 31.823 -0.154 0.000 0.651 228 V HN 0.765 nan 8.190 nan 0.000 0.449 229 S N -1.297 114.383 115.700 -0.033 0.000 2.368 229 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 229 S C 1.860 176.466 174.600 0.010 0.000 1.030 229 S CA 1.871 60.063 58.200 -0.013 0.000 0.999 229 S CB -0.447 62.752 63.200 -0.001 0.000 0.844 229 S HN 0.676 nan 8.310 nan 0.000 0.459 230 Y N 2.454 122.709 120.300 -0.075 0.000 2.200 230 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 230 Y C 2.611 178.472 175.900 -0.066 0.000 1.137 230 Y CA 1.789 59.847 58.100 -0.070 0.000 1.163 230 Y CB -0.784 37.632 38.460 -0.073 0.000 0.988 230 Y HN 0.174 nan 8.280 nan 0.000 0.518 231 T N 1.195 115.801 114.554 0.086 0.000 2.684 231 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 231 T C 1.949 176.577 174.700 -0.119 0.000 1.036 231 T CA 2.099 64.183 62.100 -0.028 0.000 1.148 231 T CB -0.509 68.337 68.868 -0.037 0.000 0.863 231 T HN 0.347 nan 8.240 nan 0.000 0.436 232 I N 0.675 121.216 120.570 -0.048 0.000 2.208 232 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 232 I C 2.788 178.940 176.117 0.059 0.000 1.097 232 I CA 1.433 62.773 61.300 0.068 0.000 1.363 232 I CB -0.327 37.675 38.000 0.003 0.000 1.051 232 I HN 0.341 nan 8.210 nan 0.000 0.413 233 E N 0.770 120.921 120.200 -0.083 0.000 2.047 233 E HA -0.247 4.103 4.350 -0.001 0.000 0.191 233 E C 2.202 178.691 176.600 -0.185 0.000 0.987 233 E CA 1.033 57.360 56.400 -0.121 0.000 0.799 233 E CB 0.019 29.614 29.700 -0.175 0.000 0.752 233 E HN 0.289 nan 8.360 nan 0.000 0.449 234 L N 0.554 121.573 121.223 -0.340 0.000 2.017 234 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 234 L C 2.208 178.921 176.870 -0.262 0.000 1.073 234 L CA 1.446 56.104 54.840 -0.303 0.000 0.745 234 L CB -0.501 41.354 42.059 -0.341 0.000 0.894 234 L HN -0.007 nan 8.230 nan 0.000 0.432 235 V N 0.021 119.658 119.914 -0.461 0.000 2.343 235 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 235 V C 2.676 178.582 176.094 -0.314 0.000 1.051 235 V CA 2.050 63.972 62.300 -0.630 0.000 1.036 235 V CB -0.785 30.443 31.823 -0.991 0.000 0.654 235 V HN 0.549 nan 8.190 nan 0.000 0.451 236 K N 0.420 120.742 120.400 -0.130 0.000 2.074 236 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 236 K C 2.065 178.691 176.600 0.045 0.000 1.048 236 K CA 1.843 58.180 56.287 0.083 0.000 0.926 236 K CB -0.305 32.281 32.500 0.143 0.000 0.713 236 K HN 0.459 nan 8.250 nan 0.000 0.444 237 A N -0.094 122.735 122.820 0.016 0.000 2.066 237 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 237 A C 1.764 179.394 177.584 0.077 0.000 1.157 237 A CA 1.058 53.119 52.037 0.041 0.000 0.670 237 A CB -0.207 18.808 19.000 0.025 0.000 0.804 237 A HN 0.510 nan 8.150 nan 0.000 0.453 238 C N -0.450 118.914 119.300 0.107 0.000 2.688 238 C HA 0.381 4.840 4.460 -0.001 0.000 0.297 238 C C 1.965 177.047 174.990 0.153 0.000 1.308 238 C CA -0.431 58.692 59.018 0.175 0.000 1.726 238 C CB -1.696 26.254 27.740 0.350 0.000 1.982 238 C HN 0.603 nan 8.230 nan 0.000 0.604 239 L N 1.764 123.051 121.223 0.106 0.000 2.201 239 L HA -0.100 4.239 4.340 -0.001 0.000 0.212 239 L C 2.460 179.380 176.870 0.084 0.000 1.105 239 L CA 1.470 56.368 54.840 0.097 0.000 0.775 239 L CB -0.291 41.821 42.059 0.089 0.000 0.913 239 L HN 0.526 nan 8.230 nan 0.000 0.440 240 D N -0.004 120.440 120.400 0.073 0.000 2.317 240 D HA -0.154 4.486 4.640 -0.001 0.000 0.211 240 D C 1.840 178.169 176.300 0.049 0.000 0.966 240 D CA 0.749 54.782 54.000 0.056 0.000 0.876 240 D CB -0.099 40.730 40.800 0.047 0.000 0.927 240 D HN 0.372 nan 8.370 nan 0.000 0.519 241 L N -0.491 120.768 121.223 0.060 0.000 2.591 241 L HA 0.073 4.412 4.340 -0.001 0.000 0.228 241 L C -0.150 176.731 176.870 0.018 0.000 1.133 241 L CA -0.197 54.668 54.840 0.041 0.000 0.880 241 L CB -0.889 41.202 42.059 0.053 0.000 1.033 241 L HN -0.175 nan 8.230 nan 0.000 0.450 242 N N 0.969 119.689 118.700 0.033 0.000 2.699 242 N HA -0.182 4.558 4.740 -0.001 0.000 0.256 242 N C -0.294 175.189 175.510 -0.045 0.000 0.993 242 N CA 0.413 53.470 53.050 0.012 0.000 0.759 242 N CB -0.915 37.576 38.487 0.006 0.000 0.906 242 N HN 0.116 nan 8.380 nan 0.000 0.541 243 I N 0.468 121.003 120.570 -0.058 0.000 2.683 243 I HA -0.082 4.088 4.170 -0.001 0.000 0.286 243 I C 1.966 177.950 176.117 -0.222 0.000 1.175 243 I CA 0.628 61.783 61.300 -0.242 0.000 1.429 243 I CB 0.340 38.061 38.000 -0.466 0.000 1.371 243 I HN 0.461 nan 8.210 nan 0.000 0.569 244 N N 5.373 123.875 118.700 -0.330 0.000 2.109 244 N HA -0.089 4.650 4.740 -0.001 0.000 0.188 244 N C -0.102 175.368 175.510 -0.067 0.000 1.034 244 N CA 1.070 53.983 53.050 -0.227 0.000 0.846 244 N CB 0.389 38.653 38.487 -0.372 0.000 1.010 244 N HN 0.702 nan 8.380 nan 0.000 0.425 245 W N -1.031 120.101 121.300 -0.280 0.000 3.025 245 W HA 0.557 5.216 4.660 -0.001 0.000 0.343 245 W C -2.320 173.978 176.519 -0.370 0.000 1.246 245 W CA -1.309 55.894 57.345 -0.236 0.000 1.178 245 W CB -0.220 29.180 29.460 -0.100 0.000 1.463 245 W HN -0.178 nan 8.180 nan 0.000 0.578 246 W N 2.167 123.613 121.300 0.243 0.000 2.538 246 W HA 0.526 5.185 4.660 -0.001 0.000 0.322 246 W C -0.592 176.184 176.519 0.429 0.000 1.028 246 W CA -0.711 56.778 57.345 0.240 0.000 1.228 246 W CB 2.044 31.561 29.460 0.096 0.000 1.356 246 W HN 0.465 nan 8.180 nan 0.000 0.452 247 E N 2.525 123.098 120.200 0.622 0.000 2.176 247 E HA 0.204 4.554 4.350 -0.001 0.000 0.267 247 E C -0.005 176.871 176.600 0.461 0.000 0.893 247 E CA -0.307 56.403 56.400 0.517 0.000 0.761 247 E CB 0.899 30.927 29.700 0.546 0.000 1.133 247 E HN 0.571 nan 8.360 nan 0.000 0.409 248 E N 2.882 123.334 120.200 0.420 0.000 2.271 248 E HA -0.265 4.084 4.350 -0.001 0.000 0.223 248 E C 0.273 177.097 176.600 0.374 0.000 1.223 248 E CA 0.213 56.841 56.400 0.380 0.000 0.704 248 E CB -1.569 28.315 29.700 0.306 0.000 1.194 248 E HN 0.701 nan 8.360 nan 0.000 0.375 249 C N -0.426 119.159 119.300 0.476 0.000 2.440 249 C HA -0.027 4.432 4.460 -0.001 0.000 0.278 249 C C 1.437 176.506 174.990 0.132 0.000 1.295 249 C CA 0.440 59.656 59.018 0.331 0.000 1.738 249 C CB -0.381 27.575 27.740 0.361 0.000 1.987 249 C HN 0.320 nan 8.230 nan 0.000 0.492 250 L N 0.036 121.313 121.223 0.089 0.000 2.334 250 L HA 0.337 4.676 4.340 -0.001 0.000 0.270 250 L C 0.513 177.388 176.870 0.010 0.000 1.018 250 L CA -0.148 54.654 54.840 -0.063 0.000 0.811 250 L CB 0.843 42.718 42.059 -0.307 0.000 1.271 250 L HN -0.026 nan 8.230 nan 0.000 0.443 251 S N 0.969 116.642 115.700 -0.045 0.000 2.558 251 S HA 0.057 4.526 4.470 -0.001 0.000 0.293 251 S C -1.635 172.977 174.600 0.020 0.000 1.292 251 S CA -0.787 57.390 58.200 -0.037 0.000 1.063 251 S CB 0.610 63.775 63.200 -0.057 0.000 0.831 251 S HN 0.386 nan 8.310 nan 0.000 0.499 252 P HA -0.012 nan 4.420 nan 0.000 0.228 252 P C 0.466 177.798 177.300 0.053 0.000 1.151 252 P CA 0.642 63.785 63.100 0.072 0.000 0.770 252 P CB 0.065 31.819 31.700 0.090 0.000 0.786 253 D N -0.875 119.542 120.400 0.029 0.000 2.269 253 D HA -0.097 4.542 4.640 -0.001 0.000 0.208 253 D C 0.461 176.767 176.300 0.010 0.000 0.963 253 D CA 1.255 55.266 54.000 0.019 0.000 0.864 253 D CB -0.172 40.630 40.800 0.004 0.000 0.936 253 D HN 0.187 nan 8.370 nan 0.000 0.505 254 D N -0.725 119.676 120.400 0.002 0.000 2.886 254 D HA 0.112 4.752 4.640 -0.001 0.000 0.355 254 D C 0.681 176.976 176.300 -0.008 0.000 1.274 254 D CA -0.084 53.901 54.000 -0.025 0.000 0.836 254 D CB 0.205 40.960 40.800 -0.074 0.000 1.109 254 D HN -0.280 nan 8.370 nan 0.000 0.488 255 T N -0.558 114.047 114.554 0.085 0.000 2.867 255 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 255 T C 1.155 175.970 174.700 0.191 0.000 1.057 255 T CA 0.778 63.018 62.100 0.234 0.000 1.136 255 T CB 0.013 68.992 68.868 0.186 0.000 0.874 255 T HN 0.257 nan 8.240 nan 0.000 0.466 256 D N 1.337 121.778 120.400 0.069 0.000 2.203 256 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 256 D C 2.246 178.538 176.300 -0.013 0.000 0.997 256 D CA 1.252 55.270 54.000 0.031 0.000 0.863 256 D CB -0.730 40.072 40.800 0.004 0.000 0.928 256 D HN 0.522 nan 8.370 nan 0.000 0.458 257 G N -0.437 108.303 108.800 -0.100 0.000 2.471 257 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 257 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 257 G C 1.284 176.021 174.900 -0.272 0.000 1.125 257 G CA -0.025 44.947 45.100 -0.213 0.000 0.775 257 G HN 0.198 nan 8.290 nan 0.000 0.548 258 F N 1.776 121.668 119.950 -0.097 0.000 2.269 258 F HA 0.020 4.546 4.527 -0.001 0.000 0.301 258 F C 2.912 178.638 175.800 -0.124 0.000 1.082 258 F CA 0.672 58.587 58.000 -0.141 0.000 1.360 258 F CB -0.287 38.660 39.000 -0.088 0.000 1.041 258 F HN 0.236 nan 8.300 nan 0.000 0.512 259 A N 0.165 123.028 122.820 0.071 0.000 1.908 259 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 259 A C 2.219 179.790 177.584 -0.022 0.000 1.181 259 A CA 1.592 53.644 52.037 0.024 0.000 0.627 259 A CB -1.009 18.000 19.000 0.016 0.000 0.818 259 A HN 0.405 nan 8.150 nan 0.000 0.445 260 L N -0.855 120.330 121.223 -0.063 0.000 2.131 260 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 260 L C 2.421 179.221 176.870 -0.117 0.000 1.087 260 L CA 0.823 55.611 54.840 -0.086 0.000 0.767 260 L CB -0.394 41.605 42.059 -0.100 0.000 0.917 260 L HN 0.343 nan 8.230 nan 0.000 0.441 261 I N -0.413 120.049 120.570 -0.180 0.000 2.202 261 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 261 I C 2.512 178.526 176.117 -0.173 0.000 1.091 261 I CA 1.119 62.264 61.300 -0.257 0.000 1.368 261 I CB -0.279 37.408 38.000 -0.523 0.000 1.058 261 I HN 0.184 nan 8.210 nan 0.000 0.410 262 K N 0.596 120.936 120.400 -0.102 0.000 2.209 262 K HA -0.186 4.134 4.320 -0.001 0.000 0.204 262 K C 2.110 178.731 176.600 0.035 0.000 1.048 262 K CA 0.968 57.278 56.287 0.039 0.000 0.940 262 K CB -0.348 32.202 32.500 0.082 0.000 0.729 262 K HN 0.320 nan 8.250 nan 0.000 0.451 263 R N 0.726 121.218 120.500 -0.014 0.000 2.081 263 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 263 R C 2.089 178.352 176.300 -0.061 0.000 1.131 263 R CA 1.530 57.614 56.100 -0.026 0.000 0.960 263 R CB -0.130 30.147 30.300 -0.039 0.000 0.856 263 R HN 0.130 nan 8.270 nan 0.000 0.436 264 A N -0.133 122.616 122.820 -0.117 0.000 1.930 264 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 264 A C 0.494 177.836 177.584 -0.403 0.000 1.176 264 A CA 0.883 52.753 52.037 -0.279 0.000 0.632 264 A CB -0.005 18.786 19.000 -0.348 0.000 0.819 264 A HN 0.425 nan 8.150 nan 0.000 0.445 265 H N -1.013 118.099 119.070 0.070 0.000 2.379 265 H HA 0.221 4.776 4.556 -0.001 0.000 0.229 265 H C -2.186 173.269 175.328 0.211 0.000 1.423 265 H CA -1.479 54.664 56.048 0.157 0.000 1.375 265 H CB 0.648 30.565 29.762 0.258 0.000 1.592 265 H HN 0.369 nan 8.280 nan 0.000 0.507 266 P HA -0.061 nan 4.420 nan 0.000 0.233 266 P C 1.316 178.734 177.300 0.196 0.000 1.167 266 P CA 0.775 63.989 63.100 0.191 0.000 0.770 266 P CB 0.044 31.812 31.700 0.114 0.000 0.837 267 T N -3.724 110.950 114.554 0.199 0.000 3.107 267 T HA 0.202 4.551 4.350 -0.001 0.000 0.249 267 T C 0.610 175.410 174.700 0.167 0.000 1.096 267 T CA -0.171 62.025 62.100 0.161 0.000 1.012 267 T CB -0.455 68.492 68.868 0.132 0.000 0.977 267 T HN -0.199 nan 8.240 nan 0.000 0.527 268 V N 1.117 121.163 119.914 0.221 0.000 2.581 268 V HA 0.466 4.586 4.120 -0.001 0.000 0.303 268 V C -0.220 175.897 176.094 0.038 0.000 1.041 268 V CA -1.229 61.143 62.300 0.120 0.000 0.907 268 V CB 1.962 33.833 31.823 0.080 0.000 0.994 268 V HN 0.210 nan 8.190 nan 0.000 0.442 269 K N 3.204 123.566 120.400 -0.063 0.000 2.201 269 K HA 0.627 4.946 4.320 -0.001 0.000 0.278 269 K C -1.378 175.091 176.600 -0.218 0.000 1.027 269 K CA 0.048 56.336 56.287 0.002 0.000 0.909 269 K CB 0.895 33.480 32.500 0.141 0.000 1.062 269 K HN 0.444 nan 8.250 nan 0.000 0.465 270 F N 0.673 120.739 119.950 0.195 0.000 2.540 270 F HA 0.371 4.898 4.527 -0.001 0.000 0.317 270 F C 0.482 176.235 175.800 -0.079 0.000 1.104 270 F CA -0.728 57.373 58.000 0.169 0.000 0.913 270 F CB 2.243 41.366 39.000 0.205 0.000 1.170 270 F HN 0.449 nan 8.300 nan 0.000 0.450 271 T N -0.936 113.654 114.554 0.061 0.000 2.916 271 T HA 0.852 5.202 4.350 -0.001 0.000 0.292 271 T C -0.726 173.925 174.700 -0.083 0.000 1.055 271 T CA -0.559 61.453 62.100 -0.145 0.000 1.009 271 T CB 2.178 70.823 68.868 -0.372 0.000 1.118 271 T HN 0.744 nan 8.240 nan 0.000 0.497 272 T N -1.249 113.241 114.554 -0.107 0.000 2.718 272 T HA 0.645 4.995 4.350 -0.001 0.000 0.306 272 T C 0.342 175.060 174.700 0.029 0.000 1.485 272 T CA 0.515 62.610 62.100 -0.009 0.000 0.997 272 T CB 0.914 69.748 68.868 -0.057 0.000 1.504 272 T HN 2.013 nan 8.240 nan 0.000 0.497 273 G N 1.093 109.922 108.800 0.048 0.000 2.370 273 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.174 273 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.174 273 G C 0.619 175.555 174.900 0.060 0.000 1.002 273 G CA 0.826 45.958 45.100 0.052 0.000 0.730 273 G HN 0.742 nan 8.290 nan 0.000 0.497 274 E N -0.135 120.046 120.200 -0.031 0.000 2.130 274 E HA -0.152 4.198 4.350 -0.001 0.000 0.196 274 E C 1.090 177.367 176.600 -0.538 0.000 0.998 274 E CA 1.449 57.672 56.400 -0.296 0.000 0.806 274 E CB -0.066 29.371 29.700 -0.439 0.000 0.738 274 E HN 0.774 nan 8.360 nan 0.000 0.459 275 H N -1.092 117.928 119.070 -0.083 0.000 2.505 275 H HA 0.315 4.871 4.556 -0.001 0.000 0.260 275 H C -0.870 174.274 175.328 -0.306 0.000 1.168 275 H CA -0.437 55.550 56.048 -0.101 0.000 0.945 275 H CB 0.562 30.358 29.762 0.056 0.000 1.800 275 H HN -0.069 nan 8.280 nan 0.000 0.586 276 E N 0.589 120.515 120.200 -0.458 0.000 2.263 276 E HA 0.435 4.784 4.350 -0.001 0.000 0.264 276 E C -1.490 174.717 176.600 -0.656 0.000 0.923 276 E CA -1.041 55.007 56.400 -0.586 0.000 0.802 276 E CB 1.213 30.401 29.700 -0.854 0.000 1.228 276 E HN 0.168 nan 8.360 nan 0.000 0.417 277 Y N 1.136 121.436 120.300 0.000 0.000 2.470 277 Y HA 0.428 4.978 4.550 -0.001 0.000 0.341 277 Y C -0.208 175.883 175.900 0.318 0.000 1.021 277 Y CA -0.161 58.099 58.100 0.265 0.000 1.025 277 Y CB 2.000 40.572 38.460 0.186 0.000 1.266 277 Y HN 0.780 nan 8.280 nan 0.000 0.448 278 S N 1.194 117.200 115.700 0.511 0.000 3.663 278 S HA -0.216 4.254 4.470 -0.001 0.000 0.779 278 S C 0.841 175.578 174.600 0.227 0.000 1.254 278 S CA 0.467 58.850 58.200 0.304 0.000 1.164 278 S CB -0.263 63.115 63.200 0.298 0.000 0.532 278 S HN 1.118 nan 8.310 nan 0.000 0.505 279 R N 0.761 121.197 120.500 -0.106 0.000 2.152 279 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 279 R C 1.665 177.867 176.300 -0.163 0.000 1.117 279 R CA 2.073 58.048 56.100 -0.208 0.000 0.981 279 R CB -0.747 29.296 30.300 -0.428 0.000 0.870 279 R HN 0.785 nan 8.270 nan 0.000 0.451 280 Y N 1.211 121.571 120.300 0.100 0.000 2.286 280 Y HA 0.177 4.727 4.550 -0.001 0.000 0.293 280 Y C 2.810 178.768 175.900 0.096 0.000 1.124 280 Y CA 1.057 59.213 58.100 0.093 0.000 1.178 280 Y CB -0.719 37.798 38.460 0.094 0.000 1.010 280 Y HN 0.216 nan 8.280 nan 0.000 0.536 281 G N -0.620 108.330 108.800 0.249 0.000 2.402 281 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 281 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 281 G C 1.306 176.170 174.900 -0.060 0.000 1.162 281 G CA 0.626 45.771 45.100 0.074 0.000 0.777 281 G HN 0.342 nan 8.290 nan 0.000 0.539 282 F N 1.442 121.417 119.950 0.041 0.000 2.502 282 F HA 0.072 4.598 4.527 -0.001 0.000 0.298 282 F C 2.784 178.577 175.800 -0.013 0.000 1.111 282 F CA 1.129 59.128 58.000 -0.002 0.000 1.445 282 F CB 0.049 39.028 39.000 -0.035 0.000 1.081 282 F HN 0.139 nan 8.300 nan 0.000 0.558 283 R N 0.265 120.851 120.500 0.142 0.000 2.115 283 R HA -0.125 4.215 4.340 -0.001 0.000 0.230 283 R C 1.824 178.140 176.300 0.027 0.000 1.111 283 R CA 1.299 57.444 56.100 0.075 0.000 0.976 283 R CB -0.417 29.931 30.300 0.081 0.000 0.870 283 R HN 0.032 nan 8.270 nan 0.000 0.445 284 K N 0.519 120.938 120.400 0.033 0.000 2.148 284 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 284 K C 1.690 178.284 176.600 -0.010 0.000 1.050 284 K CA 0.956 57.249 56.287 0.010 0.000 0.942 284 K CB -0.025 32.484 32.500 0.016 0.000 0.724 284 K HN 0.107 nan 8.250 nan 0.000 0.446 285 L N -0.647 120.569 121.223 -0.013 0.000 2.313 285 L HA -0.045 4.295 4.340 -0.001 0.000 0.214 285 L C 1.757 178.603 176.870 -0.039 0.000 1.119 285 L CA 0.983 55.807 54.840 -0.027 0.000 0.809 285 L CB -0.139 41.908 42.059 -0.020 0.000 0.933 285 L HN -0.064 nan 8.230 nan 0.000 0.449 286 V N -1.558 118.329 119.914 -0.046 0.000 2.599 286 V HA -0.034 4.086 4.120 -0.001 0.000 0.245 286 V C 0.856 176.806 176.094 -0.239 0.000 1.046 286 V CA 0.110 62.333 62.300 -0.128 0.000 1.065 286 V CB -0.308 31.443 31.823 -0.119 0.000 0.703 286 V HN 0.317 nan 8.190 nan 0.000 0.464 287 E N 0.413 120.499 120.200 -0.191 0.000 2.558 287 E HA 0.278 4.627 4.350 -0.001 0.000 0.255 287 E C 1.262 177.799 176.600 -0.106 0.000 0.968 287 E CA 0.894 57.192 56.400 -0.169 0.000 0.939 287 E CB 0.205 29.855 29.700 -0.083 0.000 0.921 287 E HN 0.461 nan 8.360 nan 0.000 0.477 288 G N 3.891 112.631 108.800 -0.101 0.000 2.284 288 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.230 288 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.230 288 G C 0.483 175.365 174.900 -0.030 0.000 1.021 288 G CA 0.004 45.079 45.100 -0.041 0.000 0.619 288 G HN 0.628 nan 8.290 nan 0.000 0.510 289 R N -0.494 119.969 120.500 -0.061 0.000 3.322 289 R HA -0.173 4.166 4.340 -0.001 0.000 0.253 289 R C 0.775 177.080 176.300 0.008 0.000 0.987 289 R CA 0.736 56.817 56.100 -0.030 0.000 0.666 289 R CB -1.589 28.708 30.300 -0.004 0.000 1.072 289 R HN 0.517 nan 8.270 nan 0.000 0.447 290 N N 0.026 118.729 118.700 0.006 0.000 2.336 290 N HA 0.074 4.814 4.740 -0.001 0.000 0.189 290 N C 0.008 175.525 175.510 0.011 0.000 1.113 290 N CA 0.647 53.722 53.050 0.041 0.000 0.858 290 N CB 0.427 38.959 38.487 0.075 0.000 0.970 290 N HN 0.270 nan 8.380 nan 0.000 0.471 291 L N 0.220 121.411 121.223 -0.053 0.000 2.356 291 L HA 0.288 4.627 4.340 -0.001 0.000 0.277 291 L C 0.451 177.290 176.870 -0.051 0.000 0.996 291 L CA -0.474 54.300 54.840 -0.110 0.000 0.822 291 L CB 2.311 44.226 42.059 -0.240 0.000 1.256 291 L HN -0.217 nan 8.230 nan 0.000 0.413 292 D N 2.304 122.687 120.400 -0.029 0.000 2.194 292 D HA 0.144 4.783 4.640 -0.001 0.000 0.204 292 D C -0.061 176.181 176.300 -0.097 0.000 0.964 292 D CA 1.242 55.226 54.000 -0.028 0.000 0.846 292 D CB 0.391 41.199 40.800 0.014 0.000 0.962 292 D HN 0.259 nan 8.370 nan 0.000 0.490 293 I N 0.671 121.134 120.570 -0.178 0.000 2.647 293 I HA 0.308 4.478 4.170 -0.001 0.000 0.295 293 I C -0.785 175.240 176.117 -0.153 0.000 1.078 293 I CA -1.194 59.978 61.300 -0.213 0.000 1.048 293 I CB 2.623 40.378 38.000 -0.408 0.000 1.239 293 I HN -0.146 nan 8.210 nan 0.000 0.421 294 I N 1.903 122.426 120.570 -0.078 0.000 2.460 294 I HA 0.554 4.724 4.170 -0.001 0.000 0.298 294 I C -0.812 175.322 176.117 0.028 0.000 0.989 294 I CA -0.365 60.941 61.300 0.010 0.000 1.173 294 I CB 1.498 39.563 38.000 0.108 0.000 1.338 294 I HN 0.591 nan 8.210 nan 0.000 0.456 295 Q N 5.449 125.310 119.800 0.103 0.000 2.965 295 Q HA 0.427 4.766 4.340 -0.001 0.000 0.288 295 Q C -2.565 173.521 176.000 0.143 0.000 0.974 295 Q CA -1.739 54.129 55.803 0.109 0.000 0.849 295 Q CB 1.206 30.018 28.738 0.123 0.000 1.280 295 Q HN 0.511 nan 8.270 nan 0.000 0.441 296 P HA 0.012 nan 4.420 nan 0.000 0.274 296 P C -0.689 176.630 177.300 0.031 0.000 1.231 296 P CA -0.301 62.814 63.100 0.024 0.000 0.790 296 P CB 0.814 32.234 31.700 -0.468 0.000 0.951 297 D N 2.138 122.580 120.400 0.069 0.000 2.359 297 D HA 0.132 4.772 4.640 -0.001 0.000 0.230 297 D C 0.158 176.524 176.300 0.110 0.000 1.118 297 D CA -0.344 53.713 54.000 0.095 0.000 0.844 297 D CB 0.973 41.783 40.800 0.017 0.000 1.059 297 D HN -0.029 nan 8.370 nan 0.000 0.493 301 L N 0.353 121.803 121.223 0.378 0.000 2.376 301 L HA 0.452 4.792 4.340 -0.001 0.000 0.219 301 L C 1.241 178.309 176.870 0.330 0.000 1.133 301 L CA 3.056 58.105 54.840 0.348 0.000 0.816 301 L CB -0.414 41.775 42.059 0.217 0.000 0.933 301 L HN 0.134 nan 8.230 nan 0.000 0.449 302 G N -2.249 106.706 108.800 0.258 0.000 3.033 302 G HA2 0.310 4.269 3.960 -0.001 0.000 0.208 302 G HA3 0.310 4.269 3.960 -0.001 0.000 0.208 302 G C 0.634 175.633 174.900 0.166 0.000 1.006 302 G CA -0.375 44.915 45.100 0.317 0.000 0.808 302 G HN 1.263 nan 8.290 nan 0.000 0.499 303 G N -0.964 107.849 108.800 0.023 0.000 2.373 303 G HA2 0.263 4.223 3.960 -0.001 0.000 0.634 303 G HA3 0.263 4.223 3.960 -0.001 0.000 0.634 303 G C 0.429 175.240 174.900 -0.150 0.000 1.267 303 G CA -0.010 45.073 45.100 -0.029 0.000 1.008 303 G HN 1.351 nan 8.290 nan 0.000 0.497 304 L N 0.154 121.302 121.223 -0.125 0.000 2.072 304 L HA 0.177 4.516 4.340 -0.001 0.000 0.205 304 L C 2.999 179.719 176.870 -0.250 0.000 1.079 304 L CA 3.397 58.078 54.840 -0.264 0.000 0.752 304 L CB -0.980 40.828 42.059 -0.418 0.000 0.906 304 L HN 0.807 nan 8.230 nan 0.000 0.436 305 T N -0.574 113.948 114.554 -0.054 0.000 2.665 305 T HA -0.255 4.095 4.350 -0.001 0.000 0.268 305 T C 1.749 176.259 174.700 -0.316 0.000 1.035 305 T CA 1.897 63.974 62.100 -0.039 0.000 1.151 305 T CB -0.203 68.698 68.868 0.056 0.000 0.862 305 T HN 0.368 nan 8.240 nan 0.000 0.438 306 E N 0.526 120.383 120.200 -0.571 0.000 2.107 306 E HA -0.031 4.318 4.350 -0.001 0.000 0.191 306 E C 1.961 178.313 176.600 -0.413 0.000 0.982 306 E CA 0.389 56.415 56.400 -0.624 0.000 0.809 306 E CB -0.434 28.767 29.700 -0.831 0.000 0.756 306 E HN 0.279 nan 8.360 nan 0.000 0.459 307 L N 0.366 121.345 121.223 -0.407 0.000 2.042 307 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 307 L C 1.981 178.634 176.870 -0.362 0.000 1.076 307 L CA 1.673 56.215 54.840 -0.496 0.000 0.749 307 L CB -0.594 41.048 42.059 -0.694 0.000 0.893 307 L HN 0.268 nan 8.230 nan 0.000 0.432 308 L N -0.705 120.384 121.223 -0.224 0.000 2.081 308 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 308 L C 2.600 179.429 176.870 -0.067 0.000 1.080 308 L CA 1.682 56.499 54.840 -0.039 0.000 0.754 308 L CB -0.619 41.413 42.059 -0.045 0.000 0.893 308 L HN 0.286 nan 8.230 nan 0.000 0.433 309 K N -0.630 119.684 120.400 -0.145 0.000 2.057 309 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 309 K C 2.065 178.583 176.600 -0.135 0.000 1.050 309 K CA 1.010 57.214 56.287 -0.138 0.000 0.935 309 K CB -0.198 32.190 32.500 -0.187 0.000 0.715 309 K HN 0.083 nan 8.250 nan 0.000 0.439 310 V N 1.596 121.390 119.914 -0.201 0.000 2.332 310 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 310 V C 2.352 178.372 176.094 -0.125 0.000 1.055 310 V CA 2.101 64.274 62.300 -0.212 0.000 1.038 310 V CB -0.637 30.912 31.823 -0.457 0.000 0.651 310 V HN 0.363 nan 8.190 nan 0.000 0.450 311 A N -0.295 122.479 122.820 -0.076 0.000 1.933 311 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 311 A C 2.379 179.972 177.584 0.015 0.000 1.175 311 A CA 2.028 54.090 52.037 0.043 0.000 0.628 311 A CB -0.622 18.523 19.000 0.242 0.000 0.814 311 A HN 0.566 nan 8.150 nan 0.000 0.444 312 A N -0.406 122.412 122.820 -0.004 0.000 1.897 312 A HA 0.092 4.412 4.320 -0.001 0.000 0.215 312 A C 2.130 179.719 177.584 0.009 0.000 1.181 312 A CA 1.418 53.451 52.037 -0.007 0.000 0.620 312 A CB -0.670 18.320 19.000 -0.018 0.000 0.821 312 A HN 0.742 nan 8.150 nan 0.000 0.443 313 L N 0.149 121.382 121.223 0.016 0.000 1.971 313 L HA -0.185 4.155 4.340 -0.001 0.000 0.215 313 L C 2.629 179.583 176.870 0.139 0.000 1.072 313 L CA 2.640 57.523 54.840 0.072 0.000 0.758 313 L CB -0.668 41.420 42.059 0.049 0.000 0.889 313 L HN 0.332 nan 8.230 nan 0.000 0.433 314 A N -0.512 122.361 122.820 0.088 0.000 1.986 314 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 314 A C 2.394 180.038 177.584 0.099 0.000 1.171 314 A CA 2.047 54.144 52.037 0.099 0.000 0.640 314 A CB -1.229 17.792 19.000 0.036 0.000 0.811 314 A HN 0.691 nan 8.150 nan 0.000 0.451 315 A N -0.622 122.225 122.820 0.045 0.000 2.016 315 A HA 0.346 4.666 4.320 -0.001 0.000 0.217 315 A C 2.348 179.918 177.584 -0.023 0.000 1.162 315 A CA 1.423 53.461 52.037 0.001 0.000 0.662 315 A CB -0.719 18.267 19.000 -0.025 0.000 0.812 315 A HN 1.029 nan 8.150 nan 0.000 0.450 316 A N -1.681 121.118 122.820 -0.035 0.000 2.070 316 A HA -0.008 4.311 4.320 -0.001 0.000 0.220 316 A C 1.534 178.883 177.584 -0.391 0.000 1.159 316 A CA 1.218 53.137 52.037 -0.197 0.000 0.656 316 A CB -0.558 18.307 19.000 -0.225 0.000 0.800 316 A HN 0.606 nan 8.150 nan 0.000 0.453 317 Y N -0.628 119.665 120.300 -0.012 0.000 2.531 317 Y HA 0.169 4.718 4.550 -0.001 0.000 0.249 317 Y C 0.055 175.947 175.900 -0.014 0.000 1.168 317 Y CA -0.504 57.591 58.100 -0.008 0.000 1.226 317 Y CB 0.463 38.923 38.460 -0.001 0.000 1.177 317 Y HN 0.308 nan 8.280 nan 0.000 0.527 318 D N -0.223 120.218 120.400 0.067 0.000 2.911 318 D HA -0.155 4.485 4.640 -0.001 0.000 0.227 318 D C -0.474 175.842 176.300 0.027 0.000 1.164 318 D CA 0.536 54.551 54.000 0.024 0.000 0.782 318 D CB -1.432 39.372 40.800 0.007 0.000 1.094 318 D HN 0.049 nan 8.370 nan 0.000 0.425 319 V N 0.875 120.817 119.914 0.048 0.000 2.470 319 V HA 0.184 4.303 4.120 -0.001 0.000 0.276 319 V C -1.674 174.400 176.094 -0.033 0.000 1.040 319 V CA -1.052 61.255 62.300 0.011 0.000 1.008 319 V CB 0.928 32.763 31.823 0.021 0.000 0.990 319 V HN -0.088 nan 8.190 nan 0.000 0.477 320 P HA 0.114 nan 4.420 nan 0.000 0.268 320 P C -0.607 176.626 177.300 -0.110 0.000 1.204 320 P CA 0.049 63.069 63.100 -0.132 0.000 0.768 320 P CB 0.506 32.086 31.700 -0.200 0.000 0.842 321 V N 5.112 124.973 119.914 -0.089 0.000 2.350 321 V HA 0.228 4.348 4.120 -0.001 0.000 0.276 321 V C 0.168 176.250 176.094 -0.021 0.000 1.028 321 V CA -0.354 61.932 62.300 -0.023 0.000 0.860 321 V CB 1.641 33.508 31.823 0.073 0.000 0.990 321 V HN 0.219 nan 8.190 nan 0.000 0.453 322 V N 8.156 128.065 119.914 -0.008 0.000 2.340 322 V HA 0.342 4.461 4.120 -0.001 0.000 0.277 322 V C -2.158 174.030 176.094 0.156 0.000 1.017 322 V CA -1.548 60.786 62.300 0.057 0.000 0.820 322 V CB 1.754 33.613 31.823 0.061 0.000 1.028 322 V HN 0.701 nan 8.190 nan 0.000 0.436 323 P HA 0.075 nan 4.420 nan 0.000 0.272 323 P C 0.022 177.441 177.300 0.199 0.000 1.230 323 P CA -0.158 63.035 63.100 0.156 0.000 0.788 323 P CB 0.579 32.360 31.700 0.134 0.000 0.949 324 H N 1.149 120.269 119.070 0.083 0.000 3.038 324 H HA 0.040 4.596 4.556 -0.001 0.000 0.338 324 H C 0.119 175.481 175.328 0.057 0.000 1.041 324 H CA -0.093 55.996 56.048 0.068 0.000 1.394 324 H CB 0.590 30.358 29.762 0.010 0.000 1.357 324 H HN 0.476 nan 8.280 nan 0.000 0.600 325 A N 4.092 126.614 122.820 -0.497 0.000 2.540 325 A HA 0.049 4.368 4.320 -0.001 0.000 0.264 325 A C 0.560 177.975 177.584 -0.281 0.000 1.080 325 A CA 0.609 52.440 52.037 -0.344 0.000 0.776 325 A CB -0.016 18.706 19.000 -0.463 0.000 1.011 325 A HN 0.711 nan 8.150 nan 0.000 0.514 326 S N 1.710 117.326 115.700 -0.140 0.000 2.937 326 S HA 0.467 4.936 4.470 -0.001 0.000 0.252 326 S C 1.044 175.519 174.600 -0.209 0.000 1.022 326 S CA 0.324 58.489 58.200 -0.059 0.000 1.079 326 S CB -0.116 63.147 63.200 0.105 0.000 1.035 326 S HN 2.139 nan 8.310 nan 0.000 0.594 327 G N 2.985 111.511 108.800 -0.457 0.000 2.566 327 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.280 327 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.280 327 G C -2.175 171.910 174.900 -1.358 0.000 1.225 327 G CA 0.127 44.790 45.100 -0.728 0.000 0.966 327 G HN 0.289 nan 8.290 nan 0.000 0.560 328 P HA -0.044 nan 4.420 nan 0.000 0.221 328 P C 1.395 178.597 177.300 -0.163 0.000 1.145 328 P CA 1.863 64.751 63.100 -0.353 0.000 0.795 328 P CB -0.163 31.466 31.700 -0.119 0.000 0.775 329 Y N 0.139 120.223 120.300 -0.360 0.000 2.224 329 Y HA -0.137 4.412 4.550 -0.001 0.000 0.289 329 Y C 2.563 178.405 175.900 -0.097 0.000 1.146 329 Y CA 1.348 59.138 58.100 -0.516 0.000 1.182 329 Y CB -1.754 36.373 38.460 -0.554 0.000 0.983 329 Y HN 0.103 nan 8.280 nan 0.000 0.524 330 S N -1.594 114.127 115.700 0.035 0.000 2.458 330 S HA -0.088 4.381 4.470 -0.001 0.000 0.223 330 S C 1.620 176.419 174.600 0.333 0.000 1.019 330 S CA 0.398 58.706 58.200 0.178 0.000 0.937 330 S CB -0.829 62.454 63.200 0.138 0.000 0.788 330 S HN 0.310 nan 8.310 nan 0.000 0.511 331 Y N 1.862 122.314 120.300 0.254 0.000 2.200 331 Y HA 0.044 4.593 4.550 -0.001 0.000 0.290 331 Y C 2.548 178.505 175.900 0.096 0.000 1.137 331 Y CA 0.785 58.978 58.100 0.154 0.000 1.163 331 Y CB -1.505 37.039 38.460 0.140 0.000 0.988 331 Y HN 0.390 nan 8.280 nan 0.000 0.518 332 H N -1.839 117.438 119.070 0.344 0.000 2.428 332 H HA -0.096 4.460 4.556 -0.001 0.000 0.296 332 H C 1.908 177.378 175.328 0.237 0.000 1.062 332 H CA 1.443 57.669 56.048 0.297 0.000 1.350 332 H CB -0.527 29.472 29.762 0.394 0.000 1.403 332 H HN 0.254 nan 8.280 nan 0.000 0.533 333 F N 1.490 121.571 119.950 0.218 0.000 2.051 333 F HA -0.211 4.316 4.527 -0.001 0.000 0.296 333 F C 2.437 178.257 175.800 0.033 0.000 1.122 333 F CA 1.504 59.547 58.000 0.072 0.000 1.201 333 F CB -0.412 38.606 39.000 0.030 0.000 0.978 333 F HN 0.000 nan 8.300 nan 0.000 0.472 334 Q N 0.459 120.205 119.800 -0.090 0.000 2.135 334 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 334 Q C 2.031 177.883 176.000 -0.247 0.000 0.981 334 Q CA 1.921 57.583 55.803 -0.236 0.000 0.856 334 Q CB -0.725 28.002 28.738 -0.018 0.000 0.902 334 Q HN 0.617 nan 8.270 nan 0.000 0.425 335 I N -0.440 120.031 120.570 -0.166 0.000 2.928 335 I HA -0.114 4.056 4.170 -0.001 0.000 0.266 335 I C 1.530 177.565 176.117 -0.138 0.000 1.234 335 I CA 1.056 62.251 61.300 -0.176 0.000 1.483 335 I CB -0.020 37.815 38.000 -0.275 0.000 1.097 335 I HN 0.252 nan 8.210 nan 0.000 0.455 336 S N -1.248 114.359 115.700 -0.155 0.000 2.511 336 S HA 0.220 4.690 4.470 -0.001 0.000 0.214 336 S C 0.695 175.194 174.600 -0.167 0.000 0.997 336 S CA -0.450 57.696 58.200 -0.091 0.000 0.908 336 S CB 0.049 63.239 63.200 -0.017 0.000 0.803 336 S HN 0.257 nan 8.310 nan 0.000 0.504 337 Q N 1.233 120.859 119.800 -0.290 0.000 2.345 337 Q HA 0.421 4.760 4.340 -0.001 0.000 0.268 337 Q C -2.212 173.661 176.000 -0.212 0.000 1.054 337 Q CA -2.391 53.241 55.803 -0.285 0.000 0.835 337 Q CB 1.672 30.134 28.738 -0.461 0.000 1.339 337 Q HN 0.075 nan 8.270 nan 0.000 0.447 338 P HA -0.129 nan 4.420 nan 0.000 0.217 338 P C 0.438 177.657 177.300 -0.134 0.000 1.150 338 P CA 1.357 64.385 63.100 -0.121 0.000 0.832 338 P CB 0.290 31.936 31.700 -0.090 0.000 0.787 339 N N -0.157 118.455 118.700 -0.147 0.000 2.376 339 N HA 0.023 4.762 4.740 -0.001 0.000 0.249 339 N C -0.499 174.897 175.510 -0.191 0.000 1.140 339 N CA 0.022 52.987 53.050 -0.141 0.000 0.870 339 N CB -0.740 37.692 38.487 -0.092 0.000 1.124 339 N HN 0.041 nan 8.380 nan 0.000 0.505 340 T N -2.102 112.306 114.554 -0.243 0.000 3.401 340 T HA 0.334 4.684 4.350 -0.001 0.000 0.341 340 T C -2.159 172.363 174.700 -0.296 0.000 1.674 340 T CA -1.283 60.643 62.100 -0.289 0.000 1.600 340 T CB 1.924 70.547 68.868 -0.408 0.000 0.974 340 T HN -0.119 nan 8.240 nan 0.000 0.672 341 P HA 0.135 nan 4.420 nan 0.000 0.222 341 P C -0.012 177.179 177.300 -0.181 0.000 1.153 341 P CA 0.554 63.445 63.100 -0.349 0.000 0.798 341 P CB -0.110 31.312 31.700 -0.464 0.000 0.796 342 F N -1.870 118.103 119.950 0.038 0.000 3.052 342 F HA 0.639 5.165 4.527 -0.001 0.000 0.323 342 F C -0.755 175.118 175.800 0.122 0.000 1.178 342 F CA -1.286 56.781 58.000 0.112 0.000 0.892 342 F CB 0.339 39.565 39.000 0.376 0.000 1.416 342 F HN -0.126 nan 8.300 nan 0.000 0.488 343 Q N -0.425 119.594 119.800 0.364 0.000 2.814 343 Q HA 0.466 4.806 4.340 -0.001 0.000 0.322 343 Q C -1.882 174.161 176.000 0.072 0.000 0.888 343 Q CA -1.135 54.824 55.803 0.260 0.000 0.768 343 Q CB 2.459 31.247 28.738 0.083 0.000 1.443 343 Q HN 0.794 nan 8.270 nan 0.000 0.497 344 E N 0.282 120.436 120.200 -0.077 0.000 2.249 344 E HA 0.288 4.638 4.350 -0.001 0.000 0.280 344 E C -1.792 174.843 176.600 0.059 0.000 1.016 344 E CA -0.631 55.458 56.400 -0.517 0.000 0.830 344 E CB 0.924 30.385 29.700 -0.397 0.000 1.081 344 E HN 0.553 nan 8.360 nan 0.000 0.395 345 Y N 3.968 124.209 120.300 -0.099 0.000 2.364 345 Y HA 0.320 4.870 4.550 -0.001 0.000 0.340 345 Y C -0.987 174.790 175.900 -0.206 0.000 0.975 345 Y CA -1.100 56.977 58.100 -0.040 0.000 1.089 345 Y CB 1.341 39.820 38.460 0.032 0.000 1.192 345 Y HN 0.531 nan 8.280 nan 0.000 0.454 346 L N 5.842 126.735 121.223 -0.550 0.000 2.278 346 L HA 0.573 4.913 4.340 -0.001 0.000 0.287 346 L C -0.100 176.695 176.870 -0.126 0.000 1.072 346 L CA -0.243 54.431 54.840 -0.278 0.000 0.819 346 L CB 0.374 42.278 42.059 -0.258 0.000 1.176 346 L HN 0.752 nan 8.230 nan 0.000 0.435 347 A N 4.723 127.571 122.820 0.047 0.000 2.785 347 A HA 0.168 4.487 4.320 -0.001 0.000 0.294 347 A C 0.634 178.445 177.584 0.378 0.000 1.597 347 A CA -0.109 52.015 52.037 0.145 0.000 1.283 347 A CB -1.025 17.967 19.000 -0.014 0.000 1.088 347 A HN 0.817 nan 8.150 nan 0.000 0.568 348 N N 1.505 120.369 118.700 0.274 0.000 2.279 348 N HA -0.004 4.736 4.740 -0.001 0.000 0.226 348 N C 0.130 175.856 175.510 0.361 0.000 1.126 348 N CA 0.349 53.594 53.050 0.325 0.000 0.846 348 N CB -0.129 38.415 38.487 0.095 0.000 1.050 348 N HN 0.457 nan 8.380 nan 0.000 0.502 349 S N -0.117 115.743 115.700 0.268 0.000 2.580 349 S HA 0.321 4.790 4.470 -0.001 0.000 0.274 349 S C -1.548 173.014 174.600 -0.064 0.000 1.329 349 S CA -0.856 57.420 58.200 0.127 0.000 1.036 349 S CB 1.667 64.914 63.200 0.079 0.000 0.919 349 S HN -0.140 nan 8.310 nan 0.000 0.515 350 P HA -0.174 nan 4.420 nan 0.000 0.216 350 P C 0.732 177.947 177.300 -0.142 0.000 1.154 350 P CA 1.719 64.428 63.100 -0.651 0.000 0.865 350 P CB -0.140 31.396 31.700 -0.272 0.000 0.789 351 D N -2.370 117.999 120.400 -0.052 0.000 2.347 351 D HA 0.080 4.720 4.640 -0.001 0.000 0.213 351 D C 1.355 177.599 176.300 -0.093 0.000 0.985 351 D CA 0.792 54.775 54.000 -0.028 0.000 0.879 351 D CB -1.225 39.554 40.800 -0.035 0.000 0.919 351 D HN 0.205 nan 8.370 nan 0.000 0.526 352 G N 0.620 109.380 108.800 -0.067 0.000 2.179 352 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.257 352 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.257 352 G C 0.830 175.633 174.900 -0.162 0.000 1.010 352 G CA 0.581 45.547 45.100 -0.223 0.000 0.736 352 G HN 0.469 nan 8.290 nan 0.000 0.513 353 K N -0.455 119.899 120.400 -0.076 0.000 2.355 353 K HA 0.292 4.612 4.320 -0.001 0.000 0.198 353 K C 1.032 177.622 176.600 -0.016 0.000 1.039 353 K CA 0.809 57.060 56.287 -0.060 0.000 1.075 353 K CB 0.572 33.039 32.500 -0.054 0.000 0.870 353 K HN 0.627 nan 8.250 nan 0.000 0.540 354 S N -0.552 115.157 115.700 0.014 0.000 2.651 354 S HA 0.478 4.947 4.470 -0.001 0.000 0.279 354 S C -0.555 174.100 174.600 0.091 0.000 1.148 354 S CA -1.013 57.215 58.200 0.046 0.000 0.837 354 S CB 1.740 64.960 63.200 0.033 0.000 1.138 354 S HN -0.072 nan 8.310 nan 0.000 0.478 355 V N 0.450 120.431 119.914 0.111 0.000 2.370 355 V HA 0.663 4.783 4.120 -0.001 0.000 0.279 355 V C -0.341 175.845 176.094 0.152 0.000 1.029 355 V CA -0.728 61.679 62.300 0.179 0.000 0.870 355 V CB 0.087 32.025 31.823 0.190 0.000 0.984 355 V HN 0.857 nan 8.190 nan 0.000 0.451 356 L N 4.731 126.068 121.223 0.191 0.000 2.416 356 L HA 0.622 4.961 4.340 -0.001 0.000 0.263 356 L C -2.152 174.832 176.870 0.190 0.000 1.065 356 L CA -2.103 52.826 54.840 0.149 0.000 0.798 356 L CB 1.480 43.615 42.059 0.126 0.000 1.267 356 L HN 0.394 nan 8.230 nan 0.000 0.467 357 P HA -0.029 nan 4.420 nan 0.000 0.271 357 P C 0.667 178.002 177.300 0.057 0.000 1.218 357 P CA -0.249 62.943 63.100 0.153 0.000 0.780 357 P CB 0.772 32.565 31.700 0.154 0.000 0.901 358 V N 1.097 120.964 119.914 -0.078 0.000 2.343 358 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 358 V C 0.999 176.869 176.094 -0.373 0.000 1.051 358 V CA 1.810 63.875 62.300 -0.392 0.000 1.036 358 V CB -1.402 29.950 31.823 -0.784 0.000 0.654 358 V HN 0.299 nan 8.190 nan 0.000 0.451 359 F N 1.891 121.895 119.950 0.090 0.000 2.645 359 F HA 0.684 5.210 4.527 -0.001 0.000 0.300 359 F C 1.758 177.571 175.800 0.022 0.000 1.115 359 F CA 0.099 58.141 58.000 0.071 0.000 1.355 359 F CB -0.410 38.713 39.000 0.205 0.000 1.026 359 F HN 0.512 nan 8.300 nan 0.000 0.536 360 G N 1.819 110.706 108.800 0.146 0.000 2.596 360 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.304 360 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.304 360 G C 0.756 175.710 174.900 0.089 0.000 1.189 360 G CA 0.627 45.785 45.100 0.096 0.000 0.986 360 G HN 0.414 nan 8.290 nan 0.000 0.548 361 D N 0.691 121.112 120.400 0.036 0.000 2.424 361 D HA 0.293 4.933 4.640 -0.001 0.000 0.220 361 D C 2.072 178.334 176.300 -0.064 0.000 1.150 361 D CA 0.550 54.557 54.000 0.012 0.000 0.831 361 D CB 0.460 41.265 40.800 0.008 0.000 0.981 361 D HN 0.469 nan 8.370 nan 0.000 0.500 362 L N -0.203 120.921 121.223 -0.165 0.000 2.109 362 L HA 0.243 4.582 4.340 -0.001 0.000 0.207 362 L C -0.212 176.316 176.870 -0.571 0.000 1.086 362 L CA 1.207 55.771 54.840 -0.461 0.000 0.760 362 L CB -0.301 41.312 42.059 -0.742 0.000 0.910 362 L HN -0.155 nan 8.230 nan 0.000 0.437 363 F N -1.099 118.891 119.950 0.066 0.000 2.507 363 F HA 0.337 4.864 4.527 0.001 0.000 0.327 363 F C 1.161 177.009 175.800 0.078 0.000 1.068 363 F CA -0.758 57.288 58.000 0.078 0.000 0.965 363 F CB 0.640 39.718 39.000 0.129 0.000 1.192 363 F HN -0.145 nan 8.300 nan 0.000 0.476 364 I N -1.500 119.229 120.570 0.265 0.000 3.226 364 I HA 0.113 4.282 4.170 -0.001 0.000 0.277 364 I C 0.395 176.606 176.117 0.156 0.000 1.243 364 I CA 0.598 61.997 61.300 0.164 0.000 1.459 364 I CB -0.423 37.648 38.000 0.117 0.000 1.093 364 I HN 0.468 nan 8.210 nan 0.000 0.453 365 D N -0.154 120.360 120.400 0.190 0.000 2.760 365 D HA 0.114 4.753 4.640 -0.001 0.000 0.314 365 D C -0.141 176.239 176.300 0.134 0.000 1.464 365 D CA -0.383 53.699 54.000 0.136 0.000 0.797 365 D CB -0.686 40.183 40.800 0.115 0.000 1.149 365 D HN 0.305 nan 8.370 nan 0.000 0.455 366 E N 2.392 122.697 120.200 0.175 0.000 2.480 366 E HA 0.092 4.441 4.350 -0.001 0.000 0.258 366 E C -1.970 174.705 176.600 0.125 0.000 0.984 366 E CA -1.053 55.452 56.400 0.174 0.000 0.930 366 E CB 0.776 30.620 29.700 0.239 0.000 0.936 366 E HN 0.220 nan 8.360 nan 0.000 0.466 367 P HA 0.202 nan 4.420 nan 0.000 0.276 367 P C -0.634 176.676 177.300 0.016 0.000 1.235 367 P CA 0.265 63.402 63.100 0.061 0.000 0.772 367 P CB 0.562 32.315 31.700 0.089 0.000 0.871 368 I N 5.475 125.955 120.570 -0.150 0.000 2.499 368 I HA 0.259 4.429 4.170 -0.001 0.000 0.288 368 I C -2.179 173.624 176.117 -0.523 0.000 1.048 368 I CA -2.364 58.750 61.300 -0.310 0.000 1.062 368 I CB 3.069 40.967 38.000 -0.171 0.000 1.238 368 I HN 0.164 nan 8.210 nan 0.000 0.426 369 P HA 0.096 nan 4.420 nan 0.000 0.225 369 P C 0.921 177.793 177.300 -0.713 0.000 1.813 369 P CA -0.260 62.314 63.100 -0.877 0.000 1.013 369 P CB -0.223 30.678 31.700 -1.331 0.000 1.961 370 T N -1.288 112.966 114.554 -0.500 0.000 2.881 370 T HA -0.119 4.231 4.350 -0.001 0.000 0.270 370 T C 1.230 175.712 174.700 -0.363 0.000 1.068 370 T CA 1.091 62.984 62.100 -0.345 0.000 1.131 370 T CB -0.412 68.319 68.868 -0.228 0.000 0.871 370 T HN 0.212 nan 8.240 nan 0.000 0.479 371 K N 0.566 120.704 120.400 -0.438 0.000 2.397 371 K HA 0.442 4.762 4.320 -0.001 0.000 0.202 371 K C 1.266 177.647 176.600 -0.365 0.000 1.022 371 K CA 0.218 56.308 56.287 -0.328 0.000 1.141 371 K CB 0.511 32.903 32.500 -0.179 0.000 0.857 371 K HN 0.461 nan 8.250 nan 0.000 0.514 372 G N 1.389 109.743 108.800 -0.744 0.000 2.157 372 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.239 372 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.239 372 G C -0.284 174.513 174.900 -0.171 0.000 0.982 372 G CA 0.568 45.109 45.100 -0.932 0.000 0.650 372 G HN 0.438 nan 8.290 nan 0.000 0.527 373 Y N -1.874 118.281 120.300 -0.242 0.000 2.625 373 Y HA 0.839 5.389 4.550 -0.000 0.000 0.338 373 Y C -0.622 175.241 175.900 -0.062 0.000 1.123 373 Y CA -1.919 56.202 58.100 0.034 0.000 1.046 373 Y CB 1.163 39.636 38.460 0.022 0.000 1.299 373 Y HN 0.166 nan 8.280 nan 0.000 0.464 374 L N 1.611 122.929 121.223 0.157 0.000 2.327 374 L HA 0.777 5.116 4.340 -0.001 0.000 0.258 374 L C -0.383 176.538 176.870 0.085 0.000 1.024 374 L CA -1.009 53.804 54.840 -0.045 0.000 0.825 374 L CB 2.952 44.946 42.059 -0.110 0.000 1.386 374 L HN 1.000 nan 8.230 nan 0.000 0.417 375 T N -4.629 109.926 114.554 0.001 0.000 2.940 375 T HA 0.257 4.607 4.350 -0.001 0.000 0.288 375 T C 0.992 175.635 174.700 -0.095 0.000 1.045 375 T CA 0.027 62.131 62.100 0.006 0.000 1.018 375 T CB 1.514 70.411 68.868 0.048 0.000 1.151 375 T HN 0.748 nan 8.240 nan 0.000 0.529 376 T N -0.825 113.657 114.554 -0.119 0.000 2.803 376 T HA -0.100 4.249 4.350 -0.001 0.000 0.269 376 T C 2.305 176.964 174.700 -0.067 0.000 1.052 376 T CA 1.085 63.066 62.100 -0.198 0.000 1.136 376 T CB -0.997 67.801 68.868 -0.116 0.000 0.864 376 T HN 0.845 nan 8.240 nan 0.000 0.467 377 A N 2.443 125.257 122.820 -0.010 0.000 1.933 377 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 377 A C 2.164 179.756 177.584 0.013 0.000 1.175 377 A CA 1.670 53.720 52.037 0.022 0.000 0.628 377 A CB -0.722 18.291 19.000 0.021 0.000 0.814 377 A HN 0.486 nan 8.150 nan 0.000 0.444 378 D N -0.083 120.303 120.400 -0.024 0.000 2.263 378 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 378 D C 1.479 177.786 176.300 0.011 0.000 0.971 378 D CA 0.916 54.901 54.000 -0.025 0.000 0.867 378 D CB -0.118 40.636 40.800 -0.076 0.000 0.929 378 D HN 0.508 nan 8.370 nan 0.000 0.492 379 L N 0.297 121.507 121.223 -0.021 0.000 2.640 379 L HA 0.113 4.453 4.340 -0.001 0.000 0.230 379 L C 0.276 177.278 176.870 0.220 0.000 1.123 379 L CA -0.022 54.822 54.840 0.007 0.000 0.900 379 L CB 0.326 42.160 42.059 -0.376 0.000 1.146 379 L HN -0.326 nan 8.230 nan 0.000 0.484 380 D N 2.435 122.948 120.400 0.190 0.000 2.801 380 D HA 0.179 4.819 4.640 -0.001 0.000 0.232 380 D C 0.066 176.458 176.300 0.153 0.000 1.128 380 D CA 0.544 54.672 54.000 0.212 0.000 1.003 380 D CB 0.187 41.079 40.800 0.153 0.000 1.110 380 D HN 0.203 nan 8.370 nan 0.000 0.477 381 K N 0.506 121.014 120.400 0.180 0.000 2.443 381 K HA 0.469 4.789 4.320 -0.001 0.000 0.251 381 K C -2.682 173.981 176.600 0.104 0.000 0.972 381 K CA -2.089 54.272 56.287 0.123 0.000 0.833 381 K CB 2.368 34.938 32.500 0.116 0.000 1.317 381 K HN -0.146 nan 8.250 nan 0.000 0.441 382 P HA 0.033 nan 4.420 nan 0.000 0.268 382 P C 0.310 177.584 177.300 -0.044 0.000 1.204 382 P CA 0.688 63.791 63.100 0.005 0.000 0.768 382 P CB 0.729 32.429 31.700 0.000 0.000 0.842 383 G N 2.608 111.344 108.800 -0.107 0.000 2.550 383 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.277 383 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.277 383 G C 0.383 175.038 174.900 -0.408 0.000 1.190 383 G CA -0.030 44.920 45.100 -0.250 0.000 0.971 383 G HN 0.380 nan 8.290 nan 0.000 0.559 384 F N 2.887 122.697 119.950 -0.234 0.000 2.797 384 F HA 0.401 4.928 4.527 -0.000 0.000 0.302 384 F C 2.303 178.010 175.800 -0.156 0.000 1.130 384 F CA 1.411 59.201 58.000 -0.350 0.000 1.387 384 F CB 0.258 39.135 39.000 -0.205 0.000 1.107 384 F HN 1.709 nan 8.300 nan 0.000 0.577 385 G N 0.821 109.642 108.800 0.034 0.000 2.136 385 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.242 385 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.242 385 G C 0.064 174.976 174.900 0.021 0.000 0.989 385 G CA -0.115 45.028 45.100 0.072 0.000 0.682 385 G HN 0.270 nan 8.290 nan 0.000 0.522 386 L N 1.033 122.204 121.223 -0.086 0.000 2.309 386 L HA 0.658 4.998 4.340 -0.001 0.000 0.282 386 L C 0.162 177.119 176.870 0.144 0.000 1.036 386 L CA -0.571 54.167 54.840 -0.170 0.000 0.806 386 L CB 1.915 43.515 42.059 -0.765 0.000 1.220 386 L HN 0.112 nan 8.230 nan 0.000 0.429 387 T N 3.299 118.023 114.554 0.283 0.000 2.841 387 T HA 0.503 4.853 4.350 -0.001 0.000 0.285 387 T C 0.008 174.984 174.700 0.460 0.000 0.991 387 T CA -0.494 61.849 62.100 0.404 0.000 0.966 387 T CB 1.422 70.431 68.868 0.235 0.000 0.962 387 T HN 0.261 nan 8.240 nan 0.000 0.438 388 I N 3.373 124.141 120.570 0.330 0.000 2.598 388 I HA 0.032 4.201 4.170 -0.001 0.000 0.284 388 I C 0.987 177.127 176.117 0.038 0.000 1.140 388 I CA -0.427 60.926 61.300 0.088 0.000 1.420 388 I CB 0.197 38.051 38.000 -0.244 0.000 1.387 388 I HN 0.529 nan 8.210 nan 0.000 0.553 389 N N 9.983 128.687 118.700 0.006 0.000 2.417 389 N HA -0.000 4.740 4.740 -0.001 0.000 0.272 389 N C -1.439 174.036 175.510 -0.058 0.000 1.304 389 N CA -1.400 51.641 53.050 -0.015 0.000 0.906 389 N CB 0.842 39.312 38.487 -0.029 0.000 1.135 389 N HN 0.348 nan 8.380 nan 0.000 0.483 390 P HA -0.015 nan 4.420 nan 0.000 0.233 390 P C 0.582 177.855 177.300 -0.045 0.000 1.167 390 P CA 0.479 63.551 63.100 -0.048 0.000 0.770 390 P CB 0.207 31.893 31.700 -0.024 0.000 0.837 391 A N 0.777 123.576 122.820 -0.035 0.000 1.968 391 A HA 0.122 4.441 4.320 -0.001 0.000 0.217 391 A C 2.254 179.808 177.584 -0.050 0.000 1.169 391 A CA 1.495 53.512 52.037 -0.033 0.000 0.638 391 A CB -1.159 17.829 19.000 -0.018 0.000 0.812 391 A HN 0.232 nan 8.150 nan 0.000 0.446 392 A N -1.085 121.691 122.820 -0.073 0.000 2.251 392 A HA 0.183 4.503 4.320 -0.001 0.000 0.209 392 A C 1.913 179.419 177.584 -0.130 0.000 1.187 392 A CA 0.585 52.562 52.037 -0.100 0.000 0.823 392 A CB -0.383 18.538 19.000 -0.132 0.000 0.846 392 A HN 0.472 nan 8.150 nan 0.000 0.486 393 R N -0.478 119.944 120.500 -0.129 0.000 2.189 393 R HA 0.013 4.352 4.340 -0.001 0.000 0.218 393 R C 2.066 178.290 176.300 -0.126 0.000 1.074 393 R CA 0.997 56.998 56.100 -0.165 0.000 0.991 393 R CB -0.148 30.060 30.300 -0.152 0.000 0.883 393 R HN 0.468 nan 8.270 nan 0.000 0.457 394 A N 0.700 123.473 122.820 -0.077 0.000 2.014 394 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 394 A C 1.712 179.277 177.584 -0.033 0.000 1.163 394 A CA 0.991 53.002 52.037 -0.044 0.000 0.652 394 A CB -0.113 18.870 19.000 -0.029 0.000 0.808 394 A HN 0.201 nan 8.150 nan 0.000 0.449 395 K N -0.294 120.079 120.400 -0.045 0.000 2.283 395 K HA 0.054 4.374 4.320 -0.001 0.000 0.202 395 K C -0.132 176.465 176.600 -0.006 0.000 1.048 395 K CA 0.254 56.526 56.287 -0.026 0.000 0.948 395 K CB -0.298 32.180 32.500 -0.037 0.000 0.742 395 K HN 0.429 nan 8.250 nan 0.000 0.458 396 L N 2.913 124.108 121.223 -0.048 0.000 2.623 396 L HA 0.086 4.425 4.340 -0.001 0.000 0.281 396 L C -0.061 176.907 176.870 0.162 0.000 1.150 396 L CA -0.125 54.709 54.840 -0.011 0.000 0.965 396 L CB -0.367 41.493 42.059 -0.332 0.000 1.303 396 L HN 0.048 nan 8.230 nan 0.000 0.467 397 I N 5.848 126.554 120.570 0.227 0.000 2.396 397 I HA 0.173 4.343 4.170 -0.001 0.000 0.289 397 I C -1.892 174.462 176.117 0.394 0.000 1.056 397 I CA -1.793 59.652 61.300 0.242 0.000 1.365 397 I CB 0.596 38.680 38.000 0.140 0.000 1.407 397 I HN 0.292 nan 8.210 nan 0.000 0.509 398 P HA -0.003 nan 4.420 nan 0.000 0.266 398 P C 0.470 177.872 177.300 0.170 0.000 1.195 398 P CA -0.104 63.093 63.100 0.162 0.000 0.768 398 P CB 0.598 32.385 31.700 0.144 0.000 0.838 399 S N 0.248 115.973 115.700 0.042 0.000 2.607 399 S HA -0.067 4.402 4.470 -0.001 0.000 0.224 399 S C 0.950 175.529 174.600 -0.034 0.000 0.969 399 S CA 0.434 58.675 58.200 0.068 0.000 0.927 399 S CB -0.760 62.508 63.200 0.113 0.000 0.772 399 S HN 0.325 nan 8.310 nan 0.000 0.533 400 D N 1.866 122.318 120.400 0.086 0.000 2.219 400 D HA -0.113 4.527 4.640 -0.001 0.000 0.205 400 D C 1.632 177.984 176.300 0.086 0.000 0.970 400 D CA 1.199 55.273 54.000 0.123 0.000 0.851 400 D CB -0.535 40.320 40.800 0.093 0.000 0.943 400 D HN 0.851 nan 8.370 nan 0.000 0.488 401 Y N 0.357 120.645 120.300 -0.019 0.000 2.403 401 Y HA -0.018 4.534 4.550 0.003 0.000 0.291 401 Y C 1.892 177.735 175.900 -0.095 0.000 1.143 401 Y CA 0.614 58.695 58.100 -0.032 0.000 1.257 401 Y CB -0.732 37.717 38.460 -0.019 0.000 0.984 401 Y HN -0.119 nan 8.280 nan 0.000 0.550 402 L N -0.938 119.737 121.223 -0.914 0.000 2.478 402 L HA -0.010 4.330 4.340 -0.001 0.000 0.223 402 L C 0.741 177.217 176.870 -0.657 0.000 1.140 402 L CA 0.622 54.907 54.840 -0.925 0.000 0.842 402 L CB -0.295 41.110 42.059 -1.090 0.000 0.953 402 L HN 0.232 nan 8.230 nan 0.000 0.452 403 F N -1.330 118.576 119.950 -0.074 0.000 2.682 403 F HA 0.184 4.711 4.527 0.000 0.000 0.308 403 F C 0.968 176.757 175.800 -0.018 0.000 1.093 403 F CA -0.573 57.403 58.000 -0.040 0.000 1.244 403 F CB -0.076 38.844 39.000 -0.132 0.000 1.052 403 F HN -0.267 nan 8.300 nan 0.000 0.573 404 K N 1.885 122.344 120.400 0.098 0.000 2.155 404 K HA 0.204 4.523 4.320 -0.001 0.000 0.240 404 K C -0.326 176.312 176.600 0.064 0.000 1.193 404 K CA -0.120 56.216 56.287 0.082 0.000 1.104 404 K CB 0.283 32.832 32.500 0.080 0.000 1.558 404 K HN 0.023 nan 8.250 nan 0.000 0.313 405 V N 4.643 124.600 119.914 0.071 0.000 2.406 405 V HA 0.383 4.503 4.120 -0.001 0.000 0.272 405 V C -1.803 174.315 176.094 0.040 0.000 1.043 405 V CA -1.898 60.436 62.300 0.057 0.000 0.915 405 V CB 0.563 32.431 31.823 0.075 0.000 0.988 405 V HN 0.609 nan 8.190 nan 0.000 0.466 406 P HA 0.351 nan 4.420 nan 0.000 0.274 406 P C -0.604 176.706 177.300 0.017 0.000 1.260 406 P CA -0.268 62.845 63.100 0.021 0.000 0.793 406 P CB 0.903 32.614 31.700 0.017 0.000 1.048 407 E N 0.000 120.207 120.200 0.012 0.000 2.725 407 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 407 E CA 0.000 56.405 56.400 0.008 0.000 0.976 407 E CB 0.000 29.704 29.700 0.006 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440