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 1nj8_1_C DATA FIRST_RESID 0 DATA SEQUENCE MLEFSEWYSD ILEKAEIYDV RYPIKGCGVY LPYGFKIRRY TFEIIRNLLD DATA SEQUENCE ESGHDEALFP MLIPEDLLAK EAEHIKGFED EVYWVTHGGK TQLDVKLALR DATA SEQUENCE PTSETPIYYM MKLWVKVHTD LPIKIYQIVN TFRYETKHTR PLIRLREIMT DATA SEQUENCE FKEAHTAHST KEEAENQVKE AISIYKKFFD TLGIPYLISK RPEWDKFPGA DATA SEQUENCE EYTMAFDTIF PDGRTMQIAT VHNLGQNFSK TFEIIFETPT GDKDYAYQTC DATA SEQUENCE YGISDRVIAS IIAIHGDEKG LILPPIVAPI QVVIVPLIFK GKEDIVMEKA DATA SEQUENCE KEIYEKLKGK FRVHIDDRDI RPGRKFNDWE IKGVPLRIEV GPKDIENKKI DATA SEQUENCE TLFRRDTMEK FQVDETQLME VVEKTLNNIM ENIKNRAWEK FENFITILED DATA SEQUENCE INPDEIKNIL SEKRGVILVP FKEEIYNEEL EEKVEATILG ETEYKGNKYI DATA SEQUENCE AIAKTY 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.353 176.300 0.088 0.000 1.140 0 M CA 0.000 55.342 55.300 0.070 0.000 0.988 0 M CB 0.000 32.640 32.600 0.067 0.000 1.302 1 L N -0.392 120.904 121.223 0.122 0.000 2.333 1 L HA 0.933 5.273 4.340 -0.001 0.000 0.269 1 L C 0.193 177.168 176.870 0.176 0.000 1.010 1 L CA -0.990 53.940 54.840 0.150 0.000 0.818 1 L CB 0.201 42.371 42.059 0.185 0.000 1.306 1 L HN 0.081 nan 8.230 nan 0.000 0.430 2 E N 0.323 120.631 120.200 0.180 0.000 2.409 2 E HA 0.118 4.467 4.350 -0.001 0.000 0.257 2 E C 0.558 177.359 176.600 0.334 0.000 1.150 2 E CA 0.033 56.564 56.400 0.218 0.000 0.942 2 E CB 0.326 30.138 29.700 0.186 0.000 0.979 2 E HN 0.455 nan 8.360 nan 0.000 0.447 3 F N 2.475 122.549 119.950 0.207 0.000 2.005 3 F HA -0.302 4.224 4.527 -0.001 0.000 0.297 3 F C 2.530 178.562 175.800 0.386 0.000 1.175 3 F CA 2.572 60.762 58.000 0.317 0.000 1.192 3 F CB -1.246 37.903 39.000 0.249 0.000 0.953 3 F HN 0.610 nan 8.300 nan 0.000 0.504 4 S N -0.002 115.830 115.700 0.221 0.000 2.490 4 S HA -0.425 4.044 4.470 -0.001 0.000 0.291 4 S C 2.007 176.627 174.600 0.034 0.000 1.182 4 S CA 2.667 60.915 58.200 0.080 0.000 1.215 4 S CB -1.035 62.267 63.200 0.170 0.000 1.176 4 S HN 0.747 nan 8.310 nan 0.000 0.440 5 E N -1.494 118.761 120.200 0.092 0.000 2.230 5 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 5 E C 1.979 178.602 176.600 0.038 0.000 0.987 5 E CA 0.805 57.235 56.400 0.050 0.000 0.841 5 E CB -0.715 29.026 29.700 0.068 0.000 0.783 5 E HN 0.823 nan 8.360 nan 0.000 0.481 6 W N 1.773 123.066 121.300 -0.011 0.000 2.333 6 W HA -0.281 4.378 4.660 -0.001 0.000 0.316 6 W C 2.108 178.610 176.519 -0.028 0.000 1.215 6 W CA 1.914 59.266 57.345 0.012 0.000 1.278 6 W CB -0.667 28.843 29.460 0.084 0.000 1.154 6 W HN 0.120 nan 8.180 nan 0.000 0.486 7 Y N 1.700 121.777 120.300 -0.371 0.000 2.030 7 Y HA -0.321 4.228 4.550 -0.001 0.000 0.274 7 Y C 2.723 178.311 175.900 -0.519 0.000 1.153 7 Y CA 2.977 60.668 58.100 -0.680 0.000 1.115 7 Y CB -1.165 36.839 38.460 -0.761 0.000 0.969 7 Y HN -0.064 nan 8.280 nan 0.000 0.488 8 S N -0.039 115.440 115.700 -0.369 0.000 2.407 8 S HA -0.278 4.191 4.470 -0.001 0.000 0.235 8 S C 1.605 175.995 174.600 -0.350 0.000 1.036 8 S CA 1.682 59.665 58.200 -0.363 0.000 1.013 8 S CB -0.644 62.458 63.200 -0.164 0.000 0.820 8 S HN 0.711 nan 8.310 nan 0.000 0.476 9 D N 0.985 121.182 120.400 -0.339 0.000 2.087 9 D HA 0.002 4.641 4.640 -0.001 0.000 0.201 9 D C 1.827 177.907 176.300 -0.366 0.000 0.980 9 D CA 0.879 54.704 54.000 -0.292 0.000 0.849 9 D CB -0.370 40.297 40.800 -0.222 0.000 1.001 9 D HN 0.272 nan 8.370 nan 0.000 0.452 10 I N 0.151 120.376 120.570 -0.575 0.000 2.315 10 I HA -0.215 3.954 4.170 -0.001 0.000 0.251 10 I C 1.545 177.448 176.117 -0.356 0.000 1.125 10 I CA 0.750 61.749 61.300 -0.501 0.000 1.392 10 I CB -0.055 37.460 38.000 -0.807 0.000 1.065 10 I HN 0.164 nan 8.210 nan 0.000 0.424 11 L N 0.886 121.838 121.223 -0.452 0.000 2.786 11 L HA -0.092 4.248 4.340 -0.001 0.000 0.250 11 L C 1.371 178.117 176.870 -0.206 0.000 1.151 11 L CA 1.461 56.091 54.840 -0.351 0.000 0.910 11 L CB -1.169 40.541 42.059 -0.583 0.000 1.082 11 L HN 0.437 nan 8.230 nan 0.000 0.433 12 E N -1.957 118.133 120.200 -0.184 0.000 3.297 12 E HA -0.094 4.255 4.350 -0.001 0.000 0.232 12 E C 1.513 178.051 176.600 -0.103 0.000 1.143 12 E CA -0.042 56.280 56.400 -0.130 0.000 1.741 12 E CB 0.047 29.659 29.700 -0.147 0.000 1.925 12 E HN 0.111 nan 8.360 nan 0.000 0.924 13 K N 1.242 121.568 120.400 -0.123 0.000 2.360 13 K HA 0.070 4.389 4.320 -0.001 0.000 0.201 13 K C 1.365 177.911 176.600 -0.090 0.000 1.046 13 K CA 1.317 57.543 56.287 -0.101 0.000 0.945 13 K CB -0.077 32.363 32.500 -0.099 0.000 0.750 13 K HN 0.190 nan 8.250 nan 0.000 0.464 14 A N 0.058 122.835 122.820 -0.072 0.000 2.238 14 A HA 0.105 4.425 4.320 -0.001 0.000 0.210 14 A C -0.246 177.339 177.584 0.001 0.000 1.179 14 A CA 0.364 52.384 52.037 -0.029 0.000 0.827 14 A CB 0.001 19.036 19.000 0.057 0.000 0.856 14 A HN 0.376 nan 8.150 nan 0.000 0.488 15 E N -1.377 118.824 120.200 0.000 0.000 2.553 15 E HA -0.204 4.145 4.350 -0.001 0.000 0.264 15 E C 0.539 177.243 176.600 0.172 0.000 1.068 15 E CA 0.846 57.274 56.400 0.046 0.000 0.774 15 E CB -2.131 27.577 29.700 0.013 0.000 1.349 15 E HN 0.765 nan 8.360 nan 0.000 0.404 16 I N -1.012 119.653 120.570 0.157 0.000 2.703 16 I HA -0.080 4.090 4.170 -0.001 0.000 0.259 16 I C 0.566 176.799 176.117 0.193 0.000 1.151 16 I CA 0.696 62.124 61.300 0.213 0.000 1.470 16 I CB 0.337 38.428 38.000 0.151 0.000 1.112 16 I HN 0.189 nan 8.210 nan 0.000 0.437 17 Y N 1.445 121.691 120.300 -0.090 0.000 2.241 17 Y HA 0.202 4.752 4.550 -0.001 0.000 0.320 17 Y C -0.929 174.881 175.900 -0.151 0.000 1.206 17 Y CA -1.540 56.449 58.100 -0.184 0.000 1.370 17 Y CB 0.163 38.400 38.460 -0.371 0.000 1.257 17 Y HN -0.040 nan 8.280 nan 0.000 0.403 18 D N 3.890 124.105 120.400 -0.310 0.000 2.424 18 D HA 0.202 4.841 4.640 -0.001 0.000 0.244 18 D C 0.714 176.659 176.300 -0.591 0.000 1.134 18 D CA 0.751 54.559 54.000 -0.319 0.000 0.881 18 D CB 1.624 42.324 40.800 -0.166 0.000 1.191 18 D HN 0.572 nan 8.370 nan 0.000 0.445 19 V N 1.610 121.259 119.914 -0.441 0.000 3.159 19 V HA 0.314 4.434 4.120 -0.001 0.000 0.333 19 V C 1.328 177.314 176.094 -0.180 0.000 1.424 19 V CA -0.339 61.706 62.300 -0.424 0.000 1.125 19 V CB -0.185 31.423 31.823 -0.358 0.000 1.075 19 V HN 0.404 nan 8.190 nan 0.000 0.482 20 R N -0.504 119.921 120.500 -0.124 0.000 2.313 20 R HA 0.187 4.526 4.340 -0.001 0.000 0.199 20 R C 0.341 176.640 176.300 -0.001 0.000 0.958 20 R CA -0.083 55.982 56.100 -0.058 0.000 1.047 20 R CB -0.090 30.171 30.300 -0.064 0.000 0.955 20 R HN 0.629 nan 8.270 nan 0.000 0.481 21 Y N 4.482 124.714 120.300 -0.114 0.000 2.632 21 Y HA 0.016 4.565 4.550 -0.001 0.000 0.329 21 Y C -1.570 174.303 175.900 -0.045 0.000 1.174 21 Y CA -2.795 55.262 58.100 -0.071 0.000 1.469 21 Y CB 0.582 38.999 38.460 -0.072 0.000 1.242 21 Y HN -0.020 nan 8.280 nan 0.000 0.540 22 P HA -0.094 nan 4.420 nan 0.000 0.218 22 P C 0.101 177.427 177.300 0.043 0.000 1.473 22 P CA 1.295 64.326 63.100 -0.115 0.000 0.957 22 P CB -0.383 31.175 31.700 -0.236 0.000 1.772 23 I N -1.613 119.073 120.570 0.192 0.000 5.144 23 I HA 0.073 4.243 4.170 -0.001 0.000 0.368 23 I C 0.191 176.402 176.117 0.157 0.000 1.191 23 I CA -0.380 61.047 61.300 0.210 0.000 1.502 23 I CB 0.401 38.598 38.000 0.329 0.000 1.842 23 I HN -0.006 nan 8.210 nan 0.000 0.617 24 K N 2.127 122.599 120.400 0.119 0.000 5.934 24 K HA -0.195 4.124 4.320 -0.001 0.000 0.500 24 K C 0.416 177.063 176.600 0.079 0.000 1.231 24 K CA 0.859 57.188 56.287 0.070 0.000 1.388 24 K CB -1.023 31.518 32.500 0.069 0.000 1.841 24 K HN 0.731 nan 8.250 nan 0.000 0.357 25 G N 1.195 110.028 108.800 0.056 0.000 2.260 25 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.179 25 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.179 25 G C -0.185 174.740 174.900 0.041 0.000 1.002 25 G CA -0.158 44.976 45.100 0.057 0.000 0.677 25 G HN 0.647 nan 8.290 nan 0.000 0.486 26 C N 2.228 121.542 119.300 0.024 0.000 3.164 26 C HA 0.727 5.187 4.460 -0.001 0.000 0.250 26 C C 1.108 175.998 174.990 -0.167 0.000 1.151 26 C CA -0.283 58.681 59.018 -0.090 0.000 1.449 26 C CB -0.162 27.461 27.740 -0.195 0.000 1.825 26 C HN 0.797 nan 8.230 nan 0.000 0.478 27 G N 0.648 109.382 108.800 -0.111 0.000 2.531 27 G HA2 0.642 4.601 3.960 -0.001 0.000 0.313 27 G HA3 0.642 4.601 3.960 -0.001 0.000 0.313 27 G C -0.683 174.050 174.900 -0.279 0.000 1.238 27 G CA -0.264 44.562 45.100 -0.456 0.000 0.994 27 G HN 0.809 nan 8.290 nan 0.000 0.493 28 V N -0.840 118.870 119.914 -0.339 0.000 2.555 28 V HA 0.589 4.708 4.120 -0.001 0.000 0.302 28 V C -1.330 174.863 176.094 0.165 0.000 1.038 28 V CA -1.214 61.085 62.300 -0.001 0.000 0.887 28 V CB 1.250 33.080 31.823 0.012 0.000 0.991 28 V HN 0.570 nan 8.190 nan 0.000 0.434 29 Y N 6.562 127.031 120.300 0.282 0.000 2.584 29 Y HA 0.394 4.944 4.550 -0.001 0.000 0.351 29 Y C 0.747 176.779 175.900 0.220 0.000 1.030 29 Y CA 0.116 58.414 58.100 0.330 0.000 1.332 29 Y CB 0.510 39.165 38.460 0.325 0.000 1.148 29 Y HN 0.569 nan 8.280 nan 0.000 0.528 30 L N 6.721 128.132 121.223 0.314 0.000 2.452 30 L HA 0.070 4.410 4.340 -0.001 0.000 0.267 30 L C -1.144 175.895 176.870 0.282 0.000 1.188 30 L CA -1.691 53.282 54.840 0.221 0.000 0.821 30 L CB 0.150 42.304 42.059 0.159 0.000 1.102 30 L HN 0.420 nan 8.230 nan 0.000 0.470 31 P HA -0.331 nan 4.420 nan 0.000 0.216 31 P C 1.352 178.856 177.300 0.340 0.000 1.062 31 P CA 1.742 64.980 63.100 0.229 0.000 0.995 31 P CB -0.127 31.681 31.700 0.180 0.000 0.762 32 Y N 0.086 120.506 120.300 0.199 0.000 2.030 32 Y HA -0.270 4.280 4.550 -0.001 0.000 0.272 32 Y C 2.556 178.609 175.900 0.254 0.000 1.185 32 Y CA 2.286 60.512 58.100 0.210 0.000 1.120 32 Y CB -1.336 37.230 38.460 0.178 0.000 0.955 32 Y HN -0.059 nan 8.280 nan 0.000 0.495 33 G N -0.777 108.222 108.800 0.333 0.000 2.529 33 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.219 33 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.219 33 G C 1.736 176.821 174.900 0.309 0.000 1.177 33 G CA 1.079 46.374 45.100 0.325 0.000 0.773 33 G HN 0.483 nan 8.290 nan 0.000 0.573 34 F N 1.761 121.829 119.950 0.197 0.000 2.065 34 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 34 F C 2.758 178.560 175.800 0.002 0.000 1.112 34 F CA 2.132 60.137 58.000 0.008 0.000 1.212 34 F CB -0.014 38.997 39.000 0.019 0.000 0.975 34 F HN -0.046 nan 8.300 nan 0.000 0.476 35 K N 0.341 120.889 120.400 0.247 0.000 1.991 35 K HA -0.187 4.132 4.320 -0.001 0.000 0.212 35 K C 1.989 178.685 176.600 0.159 0.000 1.049 35 K CA 1.355 57.778 56.287 0.227 0.000 0.932 35 K CB -1.420 31.233 32.500 0.255 0.000 0.717 35 K HN 0.337 nan 8.250 nan 0.000 0.441 36 I N 2.032 122.587 120.570 -0.025 0.000 3.386 36 I HA -0.153 4.016 4.170 -0.001 0.000 0.322 36 I C 1.333 177.475 176.117 0.042 0.000 1.117 36 I CA 0.925 62.200 61.300 -0.042 0.000 1.212 36 I CB -0.401 37.453 38.000 -0.242 0.000 0.989 36 I HN 0.245 nan 8.210 nan 0.000 0.572 37 R N 0.196 120.696 120.500 -0.001 0.000 2.769 37 R HA 0.065 4.405 4.340 -0.001 0.000 0.191 37 R C 2.071 178.299 176.300 -0.120 0.000 0.881 37 R CA -0.223 55.841 56.100 -0.060 0.000 1.133 37 R CB -0.263 29.833 30.300 -0.340 0.000 1.607 37 R HN 0.248 nan 8.270 nan 0.000 0.613 38 R N 0.096 120.421 120.500 -0.291 0.000 2.073 38 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 38 R C 1.137 177.254 176.300 -0.304 0.000 1.134 38 R CA 2.033 57.897 56.100 -0.393 0.000 0.952 38 R CB -0.327 29.666 30.300 -0.513 0.000 0.850 38 R HN 0.282 nan 8.270 nan 0.000 0.433 39 Y N -0.048 120.239 120.300 -0.022 0.000 2.516 39 Y HA 0.003 4.553 4.550 -0.001 0.000 0.291 39 Y C 2.392 178.314 175.900 0.037 0.000 1.131 39 Y CA 1.121 59.227 58.100 0.009 0.000 1.281 39 Y CB -0.073 38.385 38.460 -0.003 0.000 1.013 39 Y HN 0.094 nan 8.280 nan 0.000 0.554 40 T N -0.416 114.248 114.554 0.183 0.000 2.770 40 T HA -0.113 4.236 4.350 -0.001 0.000 0.263 40 T C 1.349 176.120 174.700 0.118 0.000 1.039 40 T CA 1.289 63.491 62.100 0.170 0.000 1.142 40 T CB -0.420 68.582 68.868 0.222 0.000 0.868 40 T HN 0.163 nan 8.240 nan 0.000 0.435 41 F N 1.218 121.154 119.950 -0.024 0.000 2.569 41 F HA 0.231 4.757 4.527 -0.001 0.000 0.295 41 F C 2.363 178.102 175.800 -0.101 0.000 1.115 41 F CA -0.024 57.922 58.000 -0.090 0.000 1.450 41 F CB -0.245 38.657 39.000 -0.163 0.000 1.107 41 F HN 0.160 nan 8.300 nan 0.000 0.563 42 E N 0.808 121.045 120.200 0.063 0.000 2.219 42 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 42 E C 2.206 178.811 176.600 0.008 0.000 0.998 42 E CA 1.226 57.633 56.400 0.011 0.000 0.818 42 E CB -0.156 29.534 29.700 -0.017 0.000 0.741 42 E HN 0.425 nan 8.360 nan 0.000 0.477 43 I N 0.270 120.865 120.570 0.042 0.000 2.202 43 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 43 I C 2.519 178.606 176.117 -0.050 0.000 1.091 43 I CA 0.598 61.945 61.300 0.078 0.000 1.368 43 I CB -0.184 37.963 38.000 0.245 0.000 1.058 43 I HN 0.196 nan 8.210 nan 0.000 0.410 44 I N 0.837 121.218 120.570 -0.315 0.000 2.439 44 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 44 I C 2.603 178.462 176.117 -0.430 0.000 1.139 44 I CA 1.456 62.368 61.300 -0.647 0.000 1.438 44 I CB -0.409 36.896 38.000 -1.158 0.000 1.085 44 I HN 0.039 nan 8.210 nan 0.000 0.427 45 R N 0.318 120.661 120.500 -0.262 0.000 2.091 45 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 45 R C 2.069 178.328 176.300 -0.069 0.000 1.136 45 R CA 2.104 58.128 56.100 -0.127 0.000 0.959 45 R CB -0.732 29.587 30.300 0.030 0.000 0.856 45 R HN 0.566 nan 8.270 nan 0.000 0.437 46 N N 0.429 119.091 118.700 -0.063 0.000 2.106 46 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 46 N C 1.832 177.298 175.510 -0.073 0.000 1.029 46 N CA 0.726 53.755 53.050 -0.035 0.000 0.848 46 N CB -0.060 38.419 38.487 -0.013 0.000 1.007 46 N HN 0.110 nan 8.380 nan 0.000 0.423 47 L N 0.908 122.057 121.223 -0.123 0.000 2.191 47 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 47 L C 1.932 178.661 176.870 -0.235 0.000 1.103 47 L CA 0.864 55.614 54.840 -0.151 0.000 0.769 47 L CB -0.374 41.586 42.059 -0.164 0.000 0.908 47 L HN 0.277 nan 8.230 nan 0.000 0.438 48 L N -1.060 119.979 121.223 -0.307 0.000 2.249 48 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 48 L C 2.070 178.888 176.870 -0.087 0.000 1.090 48 L CA 0.523 55.099 54.840 -0.440 0.000 0.802 48 L CB -0.274 41.398 42.059 -0.644 0.000 0.947 48 L HN 0.209 nan 8.230 nan 0.000 0.453 49 D N 0.314 120.729 120.400 0.025 0.000 2.137 49 D HA -0.139 4.500 4.640 -0.001 0.000 0.202 49 D C 1.892 178.222 176.300 0.050 0.000 0.970 49 D CA 1.096 55.154 54.000 0.095 0.000 0.837 49 D CB 0.156 41.005 40.800 0.082 0.000 0.981 49 D HN 0.408 nan 8.370 nan 0.000 0.475 50 E N 0.724 120.928 120.200 0.007 0.000 2.152 50 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 50 E C 1.916 178.526 176.600 0.016 0.000 0.983 50 E CA 0.802 57.207 56.400 0.007 0.000 0.818 50 E CB 0.011 29.705 29.700 -0.009 0.000 0.758 50 E HN 0.142 nan 8.360 nan 0.000 0.467 51 S N -0.334 115.363 115.700 -0.004 0.000 2.607 51 S HA 0.133 4.603 4.470 -0.001 0.000 0.224 51 S C 1.509 176.211 174.600 0.170 0.000 0.969 51 S CA 0.303 58.519 58.200 0.028 0.000 0.927 51 S CB 0.218 63.361 63.200 -0.093 0.000 0.772 51 S HN 0.379 nan 8.310 nan 0.000 0.533 52 G N 0.374 109.277 108.800 0.171 0.000 2.131 52 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.223 52 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.223 52 G C -0.140 174.916 174.900 0.261 0.000 0.990 52 G CA 0.001 45.212 45.100 0.184 0.000 0.671 52 G HN 0.640 nan 8.290 nan 0.000 0.521 53 H N 0.091 119.214 119.070 0.088 0.000 2.500 53 H HA 0.716 5.271 4.556 -0.001 0.000 0.351 53 H C -0.581 174.792 175.328 0.074 0.000 1.281 53 H CA -0.648 55.478 56.048 0.130 0.000 1.368 53 H CB 1.139 31.066 29.762 0.275 0.000 1.616 53 H HN 0.103 nan 8.280 nan 0.000 0.591 54 D N 0.089 120.549 120.400 0.100 0.000 2.616 54 D HA 0.096 4.735 4.640 -0.001 0.000 0.238 54 D C -0.758 175.328 176.300 -0.357 0.000 1.354 54 D CA -0.562 53.377 54.000 -0.101 0.000 0.970 54 D CB 1.331 42.079 40.800 -0.087 0.000 1.369 54 D HN 0.513 nan 8.370 nan 0.000 0.585 55 E N 1.536 121.315 120.200 -0.702 0.000 2.354 55 E HA 0.592 4.942 4.350 -0.001 0.000 0.269 55 E C -1.019 175.345 176.600 -0.394 0.000 1.036 55 E CA -0.369 55.443 56.400 -0.981 0.000 0.876 55 E CB 0.860 29.881 29.700 -1.133 0.000 1.009 55 E HN 0.424 nan 8.360 nan 0.000 0.416 56 A N 3.644 126.324 122.820 -0.232 0.000 2.588 56 A HA 0.585 4.904 4.320 -0.001 0.000 0.290 56 A C -1.939 175.622 177.584 -0.039 0.000 1.136 56 A CA -0.796 51.155 52.037 -0.143 0.000 0.681 56 A CB 1.344 20.244 19.000 -0.167 0.000 1.282 56 A HN 0.510 nan 8.150 nan 0.000 0.421 57 L N 0.423 121.570 121.223 -0.127 0.000 2.333 57 L HA 0.834 5.173 4.340 -0.001 0.000 0.280 57 L C -1.663 175.133 176.870 -0.123 0.000 1.004 57 L CA -0.320 54.511 54.840 -0.014 0.000 0.820 57 L CB 0.864 42.910 42.059 -0.022 0.000 1.247 57 L HN 0.557 nan 8.230 nan 0.000 0.416 58 F N 4.183 124.169 119.950 0.059 0.000 2.483 58 F HA 0.720 5.247 4.527 -0.001 0.000 0.329 58 F C -1.644 174.190 175.800 0.057 0.000 1.064 58 F CA -2.001 56.041 58.000 0.071 0.000 0.986 58 F CB 0.285 39.327 39.000 0.070 0.000 1.218 58 F HN 0.425 nan 8.300 nan 0.000 0.484 59 P HA 0.048 nan 4.420 nan 0.000 0.270 59 P C 0.415 177.797 177.300 0.138 0.000 1.227 59 P CA -0.122 63.061 63.100 0.140 0.000 0.788 59 P CB 0.554 32.319 31.700 0.109 0.000 0.926 60 M N 0.250 119.909 119.600 0.099 0.000 2.514 60 M HA 0.160 4.639 4.480 -0.001 0.000 0.258 60 M C -0.269 176.058 176.300 0.045 0.000 1.159 60 M CA 0.617 55.977 55.300 0.100 0.000 1.116 60 M CB 0.280 32.950 32.600 0.118 0.000 1.333 60 M HN 0.139 nan 8.290 nan 0.000 0.487 61 L N 2.882 124.118 121.223 0.022 0.000 2.261 61 L HA 0.414 4.754 4.340 -0.001 0.000 0.289 61 L C -0.882 175.983 176.870 -0.009 0.000 1.059 61 L CA -0.368 54.465 54.840 -0.013 0.000 0.816 61 L CB 0.889 42.941 42.059 -0.011 0.000 1.191 61 L HN 0.212 nan 8.230 nan 0.000 0.431 62 I N 6.276 126.828 120.570 -0.029 0.000 2.321 62 I HA 0.322 4.491 4.170 -0.001 0.000 0.291 62 I C -1.949 174.168 176.117 -0.000 0.000 0.998 62 I CA -1.982 59.306 61.300 -0.019 0.000 1.227 62 I CB 1.666 39.658 38.000 -0.014 0.000 1.368 62 I HN 0.350 nan 8.210 nan 0.000 0.466 63 P HA 0.086 nan 4.420 nan 0.000 0.274 63 P C 0.363 177.730 177.300 0.110 0.000 1.237 63 P CA -0.228 62.904 63.100 0.053 0.000 0.793 63 P CB 1.323 33.025 31.700 0.004 0.000 0.977 64 E N 1.301 121.606 120.200 0.175 0.000 2.108 64 E HA -0.236 4.113 4.350 -0.001 0.000 0.203 64 E C 1.148 177.820 176.600 0.120 0.000 1.022 64 E CA 1.847 58.371 56.400 0.207 0.000 0.823 64 E CB -0.670 29.105 29.700 0.124 0.000 0.744 64 E HN 0.472 nan 8.360 nan 0.000 0.456 65 D N 0.171 120.605 120.400 0.056 0.000 2.435 65 D HA -0.222 4.418 4.640 -0.001 0.000 0.206 65 D C 2.135 178.446 176.300 0.017 0.000 1.055 65 D CA 1.370 55.380 54.000 0.016 0.000 0.908 65 D CB -0.737 40.048 40.800 -0.024 0.000 1.151 65 D HN 0.071 nan 8.370 nan 0.000 0.479 66 L N -0.282 120.939 121.223 -0.004 0.000 1.971 66 L HA -0.155 4.185 4.340 -0.001 0.000 0.215 66 L C 2.468 179.405 176.870 0.111 0.000 1.072 66 L CA 1.093 55.956 54.840 0.038 0.000 0.758 66 L CB -1.052 41.023 42.059 0.027 0.000 0.889 66 L HN 0.093 nan 8.230 nan 0.000 0.433 67 L N -0.058 121.244 121.223 0.132 0.000 2.089 67 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 67 L C 2.498 179.487 176.870 0.199 0.000 1.079 67 L CA 1.984 56.942 54.840 0.196 0.000 0.758 67 L CB -1.008 41.185 42.059 0.224 0.000 0.891 67 L HN 0.274 nan 8.230 nan 0.000 0.433 68 A N -1.238 121.677 122.820 0.158 0.000 2.076 68 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 68 A C 2.303 179.922 177.584 0.059 0.000 1.160 68 A CA 1.911 54.018 52.037 0.117 0.000 0.653 68 A CB -0.469 18.575 19.000 0.074 0.000 0.801 68 A HN 0.563 nan 8.150 nan 0.000 0.455 69 K N -0.937 119.480 120.400 0.029 0.000 2.137 69 K HA -0.079 4.240 4.320 -0.001 0.000 0.202 69 K C 1.982 178.625 176.600 0.072 0.000 1.052 69 K CA 1.043 57.310 56.287 -0.034 0.000 0.961 69 K CB -0.069 32.262 32.500 -0.283 0.000 0.741 69 K HN 0.509 nan 8.250 nan 0.000 0.452 70 E N 1.465 121.741 120.200 0.127 0.000 2.114 70 E HA -0.186 4.163 4.350 -0.001 0.000 0.199 70 E C 0.403 176.911 176.600 -0.152 0.000 1.008 70 E CA 1.462 57.866 56.400 0.006 0.000 0.810 70 E CB -0.005 29.542 29.700 -0.255 0.000 0.739 70 E HN 0.324 nan 8.360 nan 0.000 0.456 71 A N -0.622 122.146 122.820 -0.086 0.000 2.298 71 A HA 0.455 4.774 4.320 -0.001 0.000 0.302 71 A C 0.669 178.220 177.584 -0.055 0.000 1.177 71 A CA 0.066 52.065 52.037 -0.063 0.000 0.912 71 A CB 0.705 19.752 19.000 0.079 0.000 1.331 71 A HN 0.224 nan 8.150 nan 0.000 0.504 72 E N -1.830 118.320 120.200 -0.083 0.000 2.280 72 E HA 0.093 4.442 4.350 -0.001 0.000 0.197 72 E C 1.196 177.685 176.600 -0.185 0.000 0.913 72 E CA 0.294 56.579 56.400 -0.192 0.000 0.995 72 E CB 0.047 29.553 29.700 -0.323 0.000 0.991 72 E HN 0.733 nan 8.360 nan 0.000 0.484 73 H N -0.734 118.351 119.070 0.024 0.000 2.336 73 H HA 0.393 4.948 4.556 -0.001 0.000 0.307 73 H C 1.114 176.470 175.328 0.047 0.000 1.056 73 H CA 0.789 56.853 56.048 0.027 0.000 1.471 73 H CB 1.229 31.006 29.762 0.024 0.000 1.502 73 H HN -0.026 nan 8.280 nan 0.000 0.630 74 I N 1.324 122.030 120.570 0.227 0.000 3.260 74 I HA -0.040 4.130 4.170 -0.001 0.000 0.333 74 I C -0.228 176.005 176.117 0.193 0.000 1.287 74 I CA -0.250 61.160 61.300 0.184 0.000 0.870 74 I CB 0.706 38.788 38.000 0.136 0.000 2.490 74 I HN 0.084 nan 8.210 nan 0.000 0.797 75 K N 1.494 122.003 120.400 0.181 0.000 2.581 75 K HA -0.077 4.243 4.320 -0.001 0.000 0.273 75 K C 0.867 177.581 176.600 0.190 0.000 0.977 75 K CA 0.824 57.206 56.287 0.159 0.000 0.981 75 K CB 0.014 32.569 32.500 0.092 0.000 0.859 75 K HN 0.192 nan 8.250 nan 0.000 0.512 76 G N 1.713 110.608 108.800 0.158 0.000 2.459 76 G HA2 0.018 3.978 3.960 -0.001 0.000 0.290 76 G HA3 0.018 3.978 3.960 -0.001 0.000 0.290 76 G C -0.507 174.546 174.900 0.255 0.000 0.646 76 G CA 0.053 45.251 45.100 0.163 0.000 2.078 76 G HN 0.664 nan 8.290 nan 0.000 0.508 77 F N -0.584 119.403 119.950 0.061 0.000 1.877 77 F HA 0.166 4.692 4.527 -0.001 0.000 0.229 77 F C 1.875 177.738 175.800 0.104 0.000 1.270 77 F CA 0.125 58.160 58.000 0.058 0.000 1.245 77 F CB -0.393 38.636 39.000 0.047 0.000 2.020 77 F HN 0.267 nan 8.300 nan 0.000 0.123 78 E N 0.751 121.096 120.200 0.242 0.000 2.253 78 E HA -0.289 4.060 4.350 -0.001 0.000 0.202 78 E C 1.172 177.886 176.600 0.191 0.000 1.014 78 E CA 1.810 58.356 56.400 0.242 0.000 0.823 78 E CB -0.286 29.652 29.700 0.398 0.000 0.736 78 E HN 0.415 nan 8.360 nan 0.000 0.478 79 D N 0.691 121.171 120.400 0.134 0.000 2.190 79 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 79 D C 0.382 176.763 176.300 0.133 0.000 0.992 79 D CA 1.118 55.193 54.000 0.126 0.000 0.854 79 D CB -0.013 40.843 40.800 0.093 0.000 0.936 79 D HN 0.228 nan 8.370 nan 0.000 0.462 80 E N 0.143 120.365 120.200 0.037 0.000 2.731 80 E HA 0.330 4.679 4.350 -0.001 0.000 0.220 80 E C -1.049 175.521 176.600 -0.050 0.000 1.087 80 E CA -0.215 56.212 56.400 0.045 0.000 1.020 80 E CB 1.312 30.998 29.700 -0.023 0.000 1.339 80 E HN -0.132 nan 8.360 nan 0.000 0.444 81 V N 1.708 121.597 119.914 -0.041 0.000 2.851 81 V HA 0.266 4.386 4.120 -0.001 0.000 0.307 81 V C -0.936 174.892 176.094 -0.443 0.000 1.129 81 V CA -1.000 61.133 62.300 -0.279 0.000 0.932 81 V CB 1.494 32.999 31.823 -0.529 0.000 1.024 81 V HN 0.380 nan 8.190 nan 0.000 0.426 82 Y N 1.843 121.879 120.300 -0.440 0.000 2.301 82 Y HA 0.519 5.069 4.550 -0.001 0.000 0.325 82 Y C -0.387 175.124 175.900 -0.649 0.000 1.203 82 Y CA 0.273 58.148 58.100 -0.374 0.000 1.255 82 Y CB 1.304 39.590 38.460 -0.290 0.000 1.232 82 Y HN 0.620 nan 8.280 nan 0.000 0.501 83 W N 1.503 122.793 121.300 -0.018 0.000 2.883 83 W HA 0.642 5.302 4.660 -0.001 0.000 0.335 83 W C -1.599 174.898 176.519 -0.037 0.000 1.083 83 W CA -0.940 56.380 57.345 -0.041 0.000 1.233 83 W CB 1.325 30.739 29.460 -0.076 0.000 1.412 83 W HN 0.026 nan 8.180 nan 0.000 0.490 84 V N 2.731 122.745 119.914 0.166 0.000 2.318 84 V HA 0.193 4.312 4.120 -0.001 0.000 0.271 84 V C 0.773 176.917 176.094 0.084 0.000 1.030 84 V CA -0.085 62.267 62.300 0.086 0.000 0.844 84 V CB 0.727 32.569 31.823 0.031 0.000 1.015 84 V HN 0.832 nan 8.190 nan 0.000 0.460 85 T N 0.475 115.042 114.554 0.022 0.000 3.033 85 T HA 0.119 4.469 4.350 -0.001 0.000 0.248 85 T C 0.734 175.362 174.700 -0.121 0.000 1.040 85 T CA 0.334 62.383 62.100 -0.086 0.000 1.133 85 T CB 0.068 68.805 68.868 -0.219 0.000 0.895 85 T HN 0.518 nan 8.240 nan 0.000 0.465 86 H N 0.960 120.046 119.070 0.026 0.000 2.527 86 H HA 0.556 5.111 4.556 -0.001 0.000 0.321 86 H C 0.804 176.141 175.328 0.015 0.000 1.087 86 H CA -0.369 55.689 56.048 0.016 0.000 1.337 86 H CB 1.383 31.153 29.762 0.012 0.000 1.440 86 H HN 0.421 nan 8.280 nan 0.000 0.490 87 G N 1.674 110.571 108.800 0.163 0.000 3.782 87 G HA2 0.414 4.373 3.960 -0.001 0.000 0.288 87 G HA3 0.414 4.373 3.960 -0.001 0.000 0.288 87 G C 0.905 175.843 174.900 0.064 0.000 1.300 87 G CA 0.424 45.576 45.100 0.087 0.000 1.261 87 G HN 0.944 nan 8.290 nan 0.000 0.591 88 G N 0.561 109.403 108.800 0.069 0.000 2.713 88 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.215 88 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.215 88 G C 0.966 175.832 174.900 -0.056 0.000 1.265 88 G CA 0.118 45.226 45.100 0.013 0.000 1.204 88 G HN 0.286 nan 8.290 nan 0.000 0.545 89 K N 0.902 121.248 120.400 -0.088 0.000 2.166 89 K HA 0.201 4.520 4.320 -0.001 0.000 0.201 89 K C 1.680 178.146 176.600 -0.224 0.000 1.052 89 K CA 1.339 57.510 56.287 -0.194 0.000 0.969 89 K CB -0.140 32.292 32.500 -0.113 0.000 0.761 89 K HN 0.724 nan 8.250 nan 0.000 0.459 90 T N -0.772 113.760 114.554 -0.037 0.000 2.754 90 T HA 0.078 4.428 4.350 -0.001 0.000 0.286 90 T C 0.287 175.156 174.700 0.281 0.000 0.997 90 T CA -0.794 61.349 62.100 0.072 0.000 0.982 90 T CB 1.283 70.182 68.868 0.051 0.000 1.027 90 T HN 0.046 nan 8.240 nan 0.000 0.529 91 Q N -0.700 119.239 119.800 0.231 0.000 2.237 91 Q HA 0.440 4.780 4.340 -0.001 0.000 0.219 91 Q C 0.369 176.418 176.000 0.081 0.000 0.999 91 Q CA -0.644 55.254 55.803 0.160 0.000 0.959 91 Q CB 0.687 29.459 28.738 0.057 0.000 1.173 91 Q HN 0.746 nan 8.270 nan 0.000 0.527 92 L N 0.529 121.771 121.223 0.031 0.000 2.638 92 L HA 0.110 4.449 4.340 -0.001 0.000 0.232 92 L C -0.079 176.801 176.870 0.017 0.000 1.099 92 L CA 0.105 54.962 54.840 0.029 0.000 0.883 92 L CB 0.336 42.413 42.059 0.030 0.000 1.136 92 L HN 0.816 nan 8.230 nan 0.000 0.492 93 D N -0.608 119.795 120.400 0.004 0.000 2.462 93 D HA -0.163 4.476 4.640 -0.001 0.000 0.172 93 D C 0.063 176.364 176.300 0.002 0.000 1.218 93 D CA 1.401 55.401 54.000 0.001 0.000 1.131 93 D CB -0.678 40.126 40.800 0.007 0.000 1.155 93 D HN 0.171 nan 8.370 nan 0.000 0.443 94 V N 0.409 120.330 119.914 0.012 0.000 2.357 94 V HA 0.278 4.398 4.120 -0.001 0.000 0.281 94 V C 0.368 176.489 176.094 0.045 0.000 1.015 94 V CA -0.958 61.357 62.300 0.024 0.000 0.827 94 V CB 1.851 33.688 31.823 0.024 0.000 1.018 94 V HN -0.072 nan 8.190 nan 0.000 0.432 95 K N 5.213 125.651 120.400 0.063 0.000 2.095 95 K HA 0.324 4.644 4.320 -0.001 0.000 0.258 95 K C -0.280 176.464 176.600 0.239 0.000 1.120 95 K CA -0.030 56.338 56.287 0.134 0.000 1.026 95 K CB 0.106 32.663 32.500 0.093 0.000 1.256 95 K HN 0.598 nan 8.250 nan 0.000 0.360 96 L N 1.902 123.216 121.223 0.152 0.000 2.439 96 L HA 0.223 4.562 4.340 -0.001 0.000 0.269 96 L C 0.477 177.402 176.870 0.093 0.000 1.179 96 L CA -0.249 54.651 54.840 0.100 0.000 0.828 96 L CB 0.708 42.792 42.059 0.042 0.000 1.106 96 L HN 0.513 nan 8.230 nan 0.000 0.467 97 A N 3.704 126.488 122.820 -0.058 0.000 2.401 97 A HA 0.670 4.989 4.320 -0.001 0.000 0.310 97 A C -0.695 176.722 177.584 -0.278 0.000 1.075 97 A CA -0.696 51.143 52.037 -0.330 0.000 0.746 97 A CB 1.283 19.781 19.000 -0.837 0.000 1.277 97 A HN 0.624 nan 8.150 nan 0.000 0.425 98 L N 2.674 123.700 121.223 -0.329 0.000 2.369 98 L HA 0.243 4.582 4.340 -0.001 0.000 0.279 98 L C 0.995 177.793 176.870 -0.121 0.000 1.108 98 L CA -0.396 54.284 54.840 -0.268 0.000 0.852 98 L CB 0.406 42.154 42.059 -0.519 0.000 1.169 98 L HN 0.930 nan 8.230 nan 0.000 0.452 99 R N 4.721 125.218 120.500 -0.005 0.000 2.549 99 R HA -0.006 4.333 4.340 -0.001 0.000 0.336 99 R C -2.047 174.307 176.300 0.091 0.000 0.891 99 R CA -0.807 55.323 56.100 0.051 0.000 1.102 99 R CB -0.033 30.326 30.300 0.100 0.000 0.899 99 R HN 0.389 nan 8.270 nan 0.000 0.407 100 P HA -0.152 nan 4.420 nan 0.000 0.212 100 P C 0.940 178.258 177.300 0.030 0.000 1.179 100 P CA 0.986 64.077 63.100 -0.014 0.000 0.898 100 P CB 0.098 31.691 31.700 -0.178 0.000 0.775 101 T N -2.529 112.103 114.554 0.130 0.000 3.244 101 T HA 0.222 4.571 4.350 -0.001 0.000 0.186 101 T C 1.160 175.995 174.700 0.226 0.000 0.768 101 T CA 1.641 63.873 62.100 0.220 0.000 2.211 101 T CB -0.453 68.582 68.868 0.278 0.000 2.114 101 T HN 0.158 nan 8.240 nan 0.000 0.420 102 S N -1.129 114.639 115.700 0.114 0.000 4.652 102 S HA -0.034 4.435 4.470 -0.001 0.000 0.043 102 S C 1.030 175.458 174.600 -0.288 0.000 0.859 102 S CA 0.838 59.035 58.200 -0.004 0.000 0.938 102 S CB -1.339 61.924 63.200 0.106 0.000 0.398 102 S HN 0.773 nan 8.310 nan 0.000 0.800 103 E N 0.633 120.565 120.200 -0.448 0.000 2.107 103 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 103 E C 1.517 177.348 176.600 -1.282 0.000 0.982 103 E CA 1.529 57.193 56.400 -1.226 0.000 0.809 103 E CB -0.981 27.879 29.700 -1.400 0.000 0.756 103 E HN 0.419 nan 8.360 nan 0.000 0.459 104 T N 2.428 116.579 114.554 -0.671 0.000 2.653 104 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 104 T C -0.735 173.834 174.700 -0.218 0.000 1.035 104 T CA 2.455 64.361 62.100 -0.325 0.000 1.154 104 T CB -1.017 67.847 68.868 -0.007 0.000 0.862 104 T HN 0.319 nan 8.240 nan 0.000 0.441 105 P HA 0.157 nan 4.420 nan 0.000 0.224 105 P C 1.557 178.773 177.300 -0.141 0.000 1.157 105 P CA 0.793 63.846 63.100 -0.078 0.000 0.799 105 P CB -0.152 31.536 31.700 -0.020 0.000 0.809 106 I N -1.605 118.651 120.570 -0.525 0.000 2.353 106 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 106 I C 2.685 178.607 176.117 -0.324 0.000 1.119 106 I CA 1.311 62.203 61.300 -0.679 0.000 1.417 106 I CB -0.706 36.582 38.000 -1.187 0.000 1.078 106 I HN -0.076 nan 8.210 nan 0.000 0.421 107 Y N -0.336 119.582 120.300 -0.636 0.000 2.184 107 Y HA -0.311 4.239 4.550 -0.001 0.000 0.290 107 Y C 2.750 178.464 175.900 -0.309 0.000 1.129 107 Y CA 0.879 58.589 58.100 -0.649 0.000 1.144 107 Y CB -0.576 37.122 38.460 -1.269 0.000 0.995 107 Y HN 0.065 nan 8.280 nan 0.000 0.513 108 Y N 0.686 120.990 120.300 0.008 0.000 2.228 108 Y HA -0.351 4.199 4.550 -0.001 0.000 0.285 108 Y C 2.181 178.045 175.900 -0.060 0.000 1.178 108 Y CA 1.428 59.675 58.100 0.245 0.000 1.202 108 Y CB -0.203 38.392 38.460 0.225 0.000 0.974 108 Y HN 0.076 nan 8.280 nan 0.000 0.527 109 M N -0.752 118.742 119.600 -0.177 0.000 2.248 109 M HA -0.107 4.372 4.480 -0.001 0.000 0.265 109 M C 2.181 177.838 176.300 -1.072 0.000 1.079 109 M CA 1.299 56.208 55.300 -0.651 0.000 1.150 109 M CB -0.967 31.268 32.600 -0.609 0.000 1.366 109 M HN 0.399 nan 8.290 nan 0.000 0.433 110 M N 0.126 119.342 119.600 -0.639 0.000 2.260 110 M HA -0.264 4.215 4.480 -0.001 0.000 0.261 110 M C 2.106 178.256 176.300 -0.249 0.000 1.066 110 M CA 1.577 56.674 55.300 -0.339 0.000 1.082 110 M CB -0.644 31.885 32.600 -0.119 0.000 1.388 110 M HN 0.233 nan 8.290 nan 0.000 0.419 111 K N 1.212 121.447 120.400 -0.276 0.000 2.009 111 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 111 K C 1.445 177.922 176.600 -0.206 0.000 1.049 111 K CA 1.526 57.700 56.287 -0.189 0.000 0.929 111 K CB -0.193 32.177 32.500 -0.218 0.000 0.714 111 K HN 0.170 nan 8.250 nan 0.000 0.440 112 L N 0.568 121.564 121.223 -0.378 0.000 2.642 112 L HA -0.114 4.226 4.340 -0.001 0.000 0.236 112 L C 1.084 177.981 176.870 0.045 0.000 1.169 112 L CA 0.929 55.625 54.840 -0.240 0.000 0.851 112 L CB -0.445 41.435 42.059 -0.298 0.000 0.968 112 L HN 0.433 nan 8.230 nan 0.000 0.453 113 W N -2.761 118.530 121.300 -0.015 0.000 3.097 113 W HA 0.363 5.023 4.660 -0.001 0.000 0.245 113 W C 0.261 176.770 176.519 -0.017 0.000 1.120 113 W CA -0.508 56.829 57.345 -0.013 0.000 1.468 113 W CB -0.316 29.142 29.460 -0.002 0.000 0.851 113 W HN -0.371 nan 8.180 nan 0.000 0.692 114 V N 2.945 122.967 119.914 0.180 0.000 2.385 114 V HA 0.237 4.357 4.120 -0.001 0.000 0.269 114 V C 0.619 176.770 176.094 0.095 0.000 1.043 114 V CA 0.017 62.385 62.300 0.113 0.000 0.906 114 V CB 0.997 32.880 31.823 0.100 0.000 0.995 114 V HN -0.016 nan 8.190 nan 0.000 0.467 115 K N 3.100 123.548 120.400 0.080 0.000 2.431 115 K HA 0.301 4.620 4.320 -0.001 0.000 0.213 115 K C 0.499 177.159 176.600 0.099 0.000 1.258 115 K CA 0.370 56.700 56.287 0.072 0.000 0.845 115 K CB 0.776 33.300 32.500 0.040 0.000 1.498 115 K HN 0.593 nan 8.250 nan 0.000 0.451 116 V N 0.376 120.312 119.914 0.037 0.000 3.406 116 V HA 0.192 4.311 4.120 -0.001 0.000 0.305 116 V C 1.055 177.124 176.094 -0.041 0.000 1.136 116 V CA -0.293 62.011 62.300 0.006 0.000 1.011 116 V CB 0.766 32.503 31.823 -0.144 0.000 1.221 116 V HN 0.513 nan 8.190 nan 0.000 0.454 117 H N -2.128 116.949 119.070 0.012 0.000 2.548 117 H HA 0.160 4.715 4.556 -0.001 0.000 0.268 117 H C 1.363 176.611 175.328 -0.134 0.000 0.975 117 H CA 1.289 57.244 56.048 -0.155 0.000 1.195 117 H CB -0.737 29.001 29.762 -0.040 0.000 1.397 117 H HN 0.591 nan 8.280 nan 0.000 0.572 118 T N 0.171 114.486 114.554 -0.400 0.000 3.081 118 T HA -0.040 4.309 4.350 -0.001 0.000 0.255 118 T C 0.766 175.395 174.700 -0.119 0.000 1.113 118 T CA 0.746 62.723 62.100 -0.206 0.000 1.082 118 T CB -0.026 68.687 68.868 -0.258 0.000 0.939 118 T HN 0.407 nan 8.240 nan 0.000 0.506 119 D N 0.937 121.265 120.400 -0.121 0.000 2.269 119 D HA 0.105 4.745 4.640 -0.001 0.000 0.208 119 D C 0.616 176.876 176.300 -0.066 0.000 0.963 119 D CA 0.429 54.388 54.000 -0.067 0.000 0.864 119 D CB -0.005 40.778 40.800 -0.028 0.000 0.936 119 D HN 0.353 nan 8.370 nan 0.000 0.505 120 L N 1.720 122.878 121.223 -0.109 0.000 2.399 120 L HA 0.332 4.671 4.340 -0.001 0.000 0.266 120 L C -1.920 174.918 176.870 -0.053 0.000 1.114 120 L CA -1.625 53.149 54.840 -0.109 0.000 0.804 120 L CB 1.168 43.099 42.059 -0.214 0.000 1.146 120 L HN -0.107 nan 8.230 nan 0.000 0.451 121 P HA 0.353 nan 4.420 nan 0.000 0.285 121 P C -0.929 176.331 177.300 -0.066 0.000 1.285 121 P CA -0.484 62.583 63.100 -0.055 0.000 0.854 121 P CB 1.614 33.337 31.700 0.038 0.000 1.180 122 I N -2.093 118.416 120.570 -0.101 0.000 2.954 122 I HA 0.316 4.486 4.170 -0.001 0.000 0.312 122 I C -0.088 175.978 176.117 -0.084 0.000 1.391 122 I CA -0.903 60.365 61.300 -0.054 0.000 0.906 122 I CB 0.146 38.164 38.000 0.031 0.000 2.079 122 I HN 0.018 nan 8.210 nan 0.000 0.618 123 K N 3.657 123.964 120.400 -0.154 0.000 1.985 123 K HA 0.267 4.586 4.320 -0.001 0.000 0.234 123 K C -0.253 176.216 176.600 -0.218 0.000 1.140 123 K CA 0.305 56.416 56.287 -0.294 0.000 1.141 123 K CB 0.402 32.594 32.500 -0.513 0.000 1.165 123 K HN 0.618 nan 8.250 nan 0.000 0.301 124 I N 2.741 123.277 120.570 -0.057 0.000 2.498 124 I HA 0.356 4.525 4.170 -0.001 0.000 0.301 124 I C -0.742 175.442 176.117 0.111 0.000 0.984 124 I CA -1.044 60.282 61.300 0.044 0.000 1.204 124 I CB 0.808 38.913 38.000 0.175 0.000 1.362 124 I HN 0.482 nan 8.210 nan 0.000 0.471 125 Y N 5.244 125.581 120.300 0.063 0.000 2.615 125 Y HA 0.678 5.227 4.550 -0.001 0.000 0.341 125 Y C -1.592 174.342 175.900 0.056 0.000 1.089 125 Y CA -0.995 57.101 58.100 -0.006 0.000 1.049 125 Y CB 0.877 39.299 38.460 -0.063 0.000 1.296 125 Y HN 0.650 nan 8.280 nan 0.000 0.470 126 Q N 1.858 121.832 119.800 0.289 0.000 2.482 126 Q HA 0.630 4.970 4.340 -0.001 0.000 0.286 126 Q C -2.135 173.948 176.000 0.138 0.000 1.007 126 Q CA -0.974 54.949 55.803 0.200 0.000 0.801 126 Q CB 2.762 31.627 28.738 0.212 0.000 1.455 126 Q HN 0.887 nan 8.270 nan 0.000 0.398 127 I N 3.038 123.663 120.570 0.093 0.000 2.697 127 I HA 0.267 4.436 4.170 -0.001 0.000 0.279 127 I C -0.029 176.069 176.117 -0.031 0.000 1.171 127 I CA -0.737 60.551 61.300 -0.019 0.000 1.135 127 I CB 1.151 39.127 38.000 -0.040 0.000 1.445 127 I HN 0.563 nan 8.210 nan 0.000 0.541 128 V N 1.993 121.921 119.914 0.024 0.000 3.463 128 V HA 0.530 4.649 4.120 -0.001 0.000 0.302 128 V C -0.039 176.098 176.094 0.072 0.000 1.097 128 V CA -0.835 61.506 62.300 0.069 0.000 1.003 128 V CB 1.488 33.394 31.823 0.139 0.000 1.229 128 V HN 0.802 nan 8.190 nan 0.000 0.444 129 N N -0.104 118.626 118.700 0.050 0.000 2.564 129 N HA 0.502 5.241 4.740 -0.001 0.000 0.248 129 N C -0.244 175.201 175.510 -0.108 0.000 0.986 129 N CA -0.231 52.787 53.050 -0.054 0.000 0.921 129 N CB 1.461 39.876 38.487 -0.119 0.000 1.136 129 N HN 0.986 nan 8.380 nan 0.000 0.509 130 T N -0.796 113.699 114.554 -0.098 0.000 2.810 130 T HA 0.532 4.881 4.350 -0.001 0.000 0.277 130 T C -0.245 174.209 174.700 -0.409 0.000 0.973 130 T CA -0.252 61.806 62.100 -0.070 0.000 0.949 130 T CB 0.431 69.262 68.868 -0.063 0.000 1.075 130 T HN 0.294 nan 8.240 nan 0.000 0.537 131 F N -0.957 118.959 119.950 -0.058 0.000 2.740 131 F HA 0.821 5.348 4.527 -0.001 0.000 0.357 131 F C 0.549 176.347 175.800 -0.003 0.000 1.141 131 F CA -1.303 56.667 58.000 -0.049 0.000 1.044 131 F CB 1.498 40.443 39.000 -0.092 0.000 1.430 131 F HN 0.429 nan 8.300 nan 0.000 0.518 132 R N 1.004 121.699 120.500 0.325 0.000 3.599 132 R HA 0.002 4.341 4.340 -0.001 0.000 0.310 132 R C -1.830 174.692 176.300 0.370 0.000 1.004 132 R CA -0.473 55.767 56.100 0.233 0.000 1.105 132 R CB 0.409 30.754 30.300 0.075 0.000 1.350 132 R HN 0.866 nan 8.270 nan 0.000 0.412 133 Y N 2.831 123.255 120.300 0.208 0.000 2.828 133 Y HA -0.069 4.481 4.550 -0.001 0.000 0.364 133 Y C 0.218 176.160 175.900 0.070 0.000 1.277 133 Y CA 0.173 58.320 58.100 0.079 0.000 1.713 133 Y CB 0.338 38.638 38.460 -0.266 0.000 1.278 133 Y HN 0.401 nan 8.280 nan 0.000 0.502 134 E N 3.897 124.119 120.200 0.037 0.000 2.130 134 E HA 0.088 4.437 4.350 -0.001 0.000 0.284 134 E C 0.683 177.141 176.600 -0.236 0.000 1.018 134 E CA -0.032 56.317 56.400 -0.085 0.000 0.817 134 E CB 1.140 30.857 29.700 0.028 0.000 1.078 134 E HN 0.717 nan 8.360 nan 0.000 0.396 135 T N 1.220 115.594 114.554 -0.300 0.000 3.009 135 T HA 0.167 4.517 4.350 -0.001 0.000 0.258 135 T C 0.978 175.627 174.700 -0.085 0.000 1.063 135 T CA 0.237 62.175 62.100 -0.270 0.000 1.139 135 T CB 0.148 68.848 68.868 -0.279 0.000 0.890 135 T HN 0.167 nan 8.240 nan 0.000 0.471 136 K N 0.448 120.826 120.400 -0.036 0.000 2.332 136 K HA 0.195 4.515 4.320 -0.001 0.000 0.246 136 K C 0.036 176.705 176.600 0.115 0.000 1.066 136 K CA -0.516 55.791 56.287 0.034 0.000 0.898 136 K CB 0.170 32.697 32.500 0.044 0.000 1.192 136 K HN 0.358 nan 8.250 nan 0.000 0.509 137 H N 0.041 119.118 119.070 0.013 0.000 2.582 137 H HA 0.037 4.592 4.556 -0.001 0.000 0.345 137 H C -0.122 175.224 175.328 0.030 0.000 1.104 137 H CA -0.488 55.574 56.048 0.024 0.000 1.390 137 H CB 1.062 30.843 29.762 0.033 0.000 1.461 137 H HN 0.580 nan 8.280 nan 0.000 0.551 138 T N 2.612 117.124 114.554 -0.070 0.000 2.849 138 T HA 0.406 4.756 4.350 -0.001 0.000 0.284 138 T C -0.005 174.626 174.700 -0.114 0.000 1.004 138 T CA -0.771 61.289 62.100 -0.066 0.000 1.021 138 T CB 1.081 69.918 68.868 -0.052 0.000 1.013 138 T HN 0.660 nan 8.240 nan 0.000 0.527 139 R N 1.916 122.385 120.500 -0.051 0.000 2.510 139 R HA 0.346 4.685 4.340 -0.001 0.000 0.287 139 R C -3.057 173.243 176.300 -0.000 0.000 1.084 139 R CA -1.915 54.164 56.100 -0.036 0.000 0.934 139 R CB 2.139 32.409 30.300 -0.050 0.000 1.201 139 R HN 0.470 nan 8.270 nan 0.000 0.431 140 P HA -0.113 nan 4.420 nan 0.000 0.263 140 P C 0.286 177.574 177.300 -0.019 0.000 1.162 140 P CA 0.627 63.753 63.100 0.043 0.000 0.758 140 P CB 0.428 32.116 31.700 -0.021 0.000 0.773 141 L N 0.404 121.499 121.223 -0.214 0.000 4.269 141 L HA -0.314 4.025 4.340 -0.001 0.000 0.431 141 L C 0.951 177.806 176.870 -0.025 0.000 1.139 141 L CA 0.766 55.489 54.840 -0.195 0.000 0.982 141 L CB -1.614 40.344 42.059 -0.170 0.000 1.915 141 L HN 0.521 nan 8.230 nan 0.000 1.015 142 I N -1.680 118.873 120.570 -0.029 0.000 4.313 142 I HA 0.126 4.296 4.170 -0.001 0.000 0.257 142 I C 1.189 177.291 176.117 -0.025 0.000 0.884 142 I CA -0.534 60.743 61.300 -0.039 0.000 2.379 142 I CB 0.293 38.211 38.000 -0.136 0.000 1.529 142 I HN -0.028 nan 8.210 nan 0.000 0.486 143 R N 2.603 123.086 120.500 -0.027 0.000 2.248 143 R HA 0.504 4.843 4.340 -0.001 0.000 0.337 143 R C -1.410 174.888 176.300 -0.003 0.000 1.106 143 R CA 0.005 56.102 56.100 -0.004 0.000 0.959 143 R CB -0.031 30.277 30.300 0.012 0.000 1.075 143 R HN 0.297 nan 8.270 nan 0.000 0.480 144 L N 3.589 124.808 121.223 -0.007 0.000 2.346 144 L HA 0.462 4.801 4.340 -0.001 0.000 0.274 144 L C 1.100 177.977 176.870 0.012 0.000 1.007 144 L CA -0.971 53.868 54.840 -0.003 0.000 0.818 144 L CB 1.800 43.842 42.059 -0.028 0.000 1.284 144 L HN 0.488 nan 8.230 nan 0.000 0.424 145 R N 1.360 121.887 120.500 0.045 0.000 2.075 145 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 145 R C 0.492 176.807 176.300 0.026 0.000 1.140 145 R CA 1.532 57.696 56.100 0.107 0.000 0.928 145 R CB 0.089 30.477 30.300 0.146 0.000 0.834 145 R HN 0.629 nan 8.270 nan 0.000 0.429 146 E N 0.547 120.696 120.200 -0.086 0.000 2.073 146 E HA 0.156 4.506 4.350 -0.001 0.000 0.269 146 E C -0.841 175.572 176.600 -0.311 0.000 0.917 146 E CA -0.330 55.851 56.400 -0.364 0.000 0.757 146 E CB 0.543 29.995 29.700 -0.413 0.000 1.111 146 E HN 0.245 nan 8.360 nan 0.000 0.410 147 I N 6.088 126.462 120.570 -0.327 0.000 2.505 147 I HA -0.083 4.086 4.170 -0.001 0.000 0.287 147 I C 1.650 177.665 176.117 -0.170 0.000 1.104 147 I CA -0.141 61.045 61.300 -0.190 0.000 1.387 147 I CB 0.677 38.575 38.000 -0.171 0.000 1.404 147 I HN 0.660 nan 8.210 nan 0.000 0.528 148 M N 3.919 123.486 119.600 -0.054 0.000 2.156 148 M HA -0.028 4.452 4.480 -0.001 0.000 0.264 148 M C 0.621 176.869 176.300 -0.088 0.000 1.067 148 M CA 1.386 56.686 55.300 -0.000 0.000 1.131 148 M CB -0.617 32.163 32.600 0.301 0.000 1.368 148 M HN 0.471 nan 8.290 nan 0.000 0.416 149 T N 0.592 115.094 114.554 -0.087 0.000 3.009 149 T HA 0.355 4.705 4.350 -0.001 0.000 0.346 149 T C -1.383 173.303 174.700 -0.024 0.000 1.092 149 T CA -0.340 61.614 62.100 -0.243 0.000 1.080 149 T CB 0.808 69.316 68.868 -0.600 0.000 1.037 149 T HN 0.014 nan 8.240 nan 0.000 0.487 150 F N 4.142 124.008 119.950 -0.139 0.000 2.430 150 F HA 0.480 5.007 4.527 -0.001 0.000 0.362 150 F C -0.069 175.740 175.800 0.015 0.000 1.103 150 F CA -1.373 56.614 58.000 -0.022 0.000 1.045 150 F CB 0.850 39.847 39.000 -0.005 0.000 1.276 150 F HN 0.208 nan 8.300 nan 0.000 0.444 151 K N 6.754 126.951 120.400 -0.338 0.000 2.284 151 K HA 0.194 4.514 4.320 -0.001 0.000 0.287 151 K C -0.687 175.485 176.600 -0.713 0.000 1.081 151 K CA -0.100 55.974 56.287 -0.355 0.000 0.910 151 K CB 0.542 32.998 32.500 -0.073 0.000 1.088 151 K HN 0.867 nan 8.250 nan 0.000 0.478 152 E N 3.421 123.195 120.200 -0.711 0.000 2.155 152 E HA 0.491 4.840 4.350 -0.001 0.000 0.264 152 E C -1.336 174.933 176.600 -0.553 0.000 0.886 152 E CA -1.031 54.949 56.400 -0.700 0.000 0.752 152 E CB 1.609 30.918 29.700 -0.651 0.000 1.133 152 E HN 0.455 nan 8.360 nan 0.000 0.414 153 A N 4.232 126.670 122.820 -0.638 0.000 2.303 153 A HA 0.518 4.838 4.320 -0.001 0.000 0.317 153 A C -0.856 176.223 177.584 -0.843 0.000 1.149 153 A CA -0.625 51.052 52.037 -0.600 0.000 0.822 153 A CB 0.691 19.240 19.000 -0.752 0.000 1.131 153 A HN 0.751 nan 8.150 nan 0.000 0.493 154 H N 0.178 119.118 119.070 -0.216 0.000 2.717 154 H HA 0.688 5.244 4.556 -0.001 0.000 0.366 154 H C -0.473 174.760 175.328 -0.157 0.000 1.132 154 H CA 0.185 56.157 56.048 -0.128 0.000 1.180 154 H CB 2.129 31.877 29.762 -0.024 0.000 1.678 154 H HN 0.891 nan 8.280 nan 0.000 0.537 155 T N -0.552 113.994 114.554 -0.013 0.000 2.894 155 T HA 0.802 5.151 4.350 -0.001 0.000 0.309 155 T C -1.214 173.325 174.700 -0.268 0.000 1.208 155 T CA -0.848 61.151 62.100 -0.169 0.000 1.016 155 T CB 2.197 70.976 68.868 -0.148 0.000 1.192 155 T HN 0.746 nan 8.240 nan 0.000 0.491 156 A N 2.159 124.705 122.820 -0.456 0.000 2.455 156 A HA 0.822 5.141 4.320 -0.001 0.000 0.300 156 A C -0.937 176.317 177.584 -0.551 0.000 1.040 156 A CA -0.798 51.012 52.037 -0.378 0.000 0.697 156 A CB 1.173 20.077 19.000 -0.160 0.000 1.265 156 A HN 0.949 nan 8.150 nan 0.000 0.407 157 H N 0.492 119.610 119.070 0.080 0.000 2.927 157 H HA 0.529 5.084 4.556 -0.001 0.000 0.316 157 H C 0.760 176.113 175.328 0.042 0.000 1.403 157 H CA -0.047 56.022 56.048 0.035 0.000 1.288 157 H CB 1.772 31.560 29.762 0.044 0.000 1.944 157 H HN 0.707 nan 8.280 nan 0.000 0.629 158 S N -1.015 114.747 115.700 0.104 0.000 2.540 158 S HA 0.131 4.600 4.470 -0.001 0.000 0.218 158 S C 0.622 175.345 174.600 0.205 0.000 0.977 158 S CA 0.082 58.308 58.200 0.042 0.000 0.918 158 S CB 0.303 63.391 63.200 -0.187 0.000 0.806 158 S HN 0.604 nan 8.310 nan 0.000 0.496 159 T N 0.241 114.760 114.554 -0.058 0.000 2.885 159 T HA 0.360 4.710 4.350 -0.001 0.000 0.322 159 T C 0.157 174.323 174.700 -0.891 0.000 1.387 159 T CA -0.670 61.130 62.100 -0.500 0.000 1.041 159 T CB 1.779 70.516 68.868 -0.217 0.000 1.287 159 T HN 0.049 nan 8.240 nan 0.000 0.491 160 K N 1.349 120.945 120.400 -1.340 0.000 2.160 160 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 160 K C 1.709 178.174 176.600 -0.225 0.000 1.047 160 K CA 2.105 58.005 56.287 -0.644 0.000 0.930 160 K CB -0.004 32.386 32.500 -0.183 0.000 0.720 160 K HN 0.717 nan 8.250 nan 0.000 0.450 161 E N 0.435 120.508 120.200 -0.212 0.000 2.046 161 E HA -0.194 4.156 4.350 -0.001 0.000 0.190 161 E C 1.796 178.309 176.600 -0.144 0.000 0.982 161 E CA 1.103 57.431 56.400 -0.120 0.000 0.800 161 E CB 0.093 29.736 29.700 -0.096 0.000 0.756 161 E HN 0.333 nan 8.360 nan 0.000 0.449 162 E N -0.039 120.045 120.200 -0.195 0.000 2.085 162 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 162 E C 1.922 178.212 176.600 -0.516 0.000 0.994 162 E CA 0.963 57.187 56.400 -0.293 0.000 0.801 162 E CB -0.097 29.468 29.700 -0.224 0.000 0.743 162 E HN 0.324 nan 8.360 nan 0.000 0.453 163 A N 1.222 123.852 122.820 -0.318 0.000 1.841 163 A HA -0.289 4.030 4.320 -0.001 0.000 0.216 163 A C 2.053 179.610 177.584 -0.046 0.000 1.199 163 A CA 1.950 53.935 52.037 -0.086 0.000 0.621 163 A CB -0.772 18.369 19.000 0.236 0.000 0.835 163 A HN 0.264 nan 8.150 nan 0.000 0.445 164 E N 0.523 120.731 120.200 0.013 0.000 2.086 164 E HA -0.262 4.088 4.350 -0.001 0.000 0.205 164 E C 1.896 178.504 176.600 0.013 0.000 1.027 164 E CA 2.186 58.630 56.400 0.072 0.000 0.830 164 E CB -0.359 29.377 29.700 0.061 0.000 0.751 164 E HN 0.598 nan 8.360 nan 0.000 0.456 165 N N -0.367 118.296 118.700 -0.062 0.000 2.166 165 N HA -0.184 4.556 4.740 -0.001 0.000 0.186 165 N C 1.773 177.235 175.510 -0.080 0.000 1.019 165 N CA 1.371 54.379 53.050 -0.069 0.000 0.856 165 N CB -0.322 38.111 38.487 -0.090 0.000 0.993 165 N HN 0.224 nan 8.380 nan 0.000 0.426 166 Q N 1.252 120.970 119.800 -0.136 0.000 2.181 166 Q HA -0.061 4.279 4.340 -0.001 0.000 0.205 166 Q C 1.889 177.864 176.000 -0.042 0.000 0.980 166 Q CA 1.060 56.831 55.803 -0.053 0.000 0.862 166 Q CB -0.328 28.435 28.738 0.041 0.000 0.905 166 Q HN 0.134 nan 8.270 nan 0.000 0.429 167 V N 0.622 120.521 119.914 -0.025 0.000 2.295 167 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 167 V C 2.087 178.118 176.094 -0.105 0.000 1.049 167 V CA 2.296 64.559 62.300 -0.061 0.000 1.024 167 V CB -0.498 31.366 31.823 0.069 0.000 0.648 167 V HN 0.401 nan 8.190 nan 0.000 0.447 168 K N -0.136 120.236 120.400 -0.047 0.000 2.147 168 K HA -0.240 4.079 4.320 -0.001 0.000 0.205 168 K C 2.126 178.678 176.600 -0.079 0.000 1.049 168 K CA 1.646 57.905 56.287 -0.047 0.000 0.936 168 K CB -0.119 32.368 32.500 -0.022 0.000 0.722 168 K HN 0.480 nan 8.250 nan 0.000 0.446 169 E N 1.293 121.435 120.200 -0.097 0.000 2.028 169 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 169 E C 1.908 178.384 176.600 -0.206 0.000 0.988 169 E CA 1.349 57.690 56.400 -0.099 0.000 0.799 169 E CB -0.146 29.527 29.700 -0.044 0.000 0.755 169 E HN 0.257 nan 8.360 nan 0.000 0.447 170 A N 1.023 123.611 122.820 -0.385 0.000 1.859 170 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 170 A C 2.371 179.631 177.584 -0.541 0.000 1.198 170 A CA 1.983 53.534 52.037 -0.809 0.000 0.629 170 A CB -1.106 16.908 19.000 -1.642 0.000 0.830 170 A HN 0.405 nan 8.150 nan 0.000 0.446 171 I N -0.364 120.055 120.570 -0.253 0.000 2.236 171 I HA -0.296 3.873 4.170 -0.001 0.000 0.249 171 I C 2.863 179.047 176.117 0.111 0.000 1.102 171 I CA 1.726 63.088 61.300 0.104 0.000 1.365 171 I CB -0.252 37.770 38.000 0.037 0.000 1.051 171 I HN 0.482 nan 8.210 nan 0.000 0.420 172 S N 0.806 116.490 115.700 -0.028 0.000 2.368 172 S HA -0.131 4.338 4.470 -0.001 0.000 0.224 172 S C 2.010 176.591 174.600 -0.032 0.000 1.029 172 S CA 0.982 59.180 58.200 -0.004 0.000 0.988 172 S CB -0.068 63.115 63.200 -0.028 0.000 0.838 172 S HN 0.241 nan 8.310 nan 0.000 0.462 173 I N 0.882 121.358 120.570 -0.155 0.000 2.058 173 I HA -0.139 4.031 4.170 -0.001 0.000 0.235 173 I C 2.260 178.298 176.117 -0.132 0.000 1.053 173 I CA 1.624 62.804 61.300 -0.199 0.000 1.313 173 I CB -2.058 35.711 38.000 -0.385 0.000 1.039 173 I HN 0.308 nan 8.210 nan 0.000 0.396 174 Y N 1.354 121.458 120.300 -0.327 0.000 2.181 174 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 174 Y C 2.681 178.279 175.900 -0.503 0.000 1.179 174 Y CA 1.146 58.856 58.100 -0.650 0.000 1.179 174 Y CB -1.154 36.642 38.460 -1.107 0.000 0.973 174 Y HN 0.237 nan 8.280 nan 0.000 0.519 175 K N 0.331 120.772 120.400 0.068 0.000 1.965 175 K HA -0.249 4.070 4.320 -0.001 0.000 0.218 175 K C 2.230 178.994 176.600 0.272 0.000 1.048 175 K CA 1.825 58.237 56.287 0.208 0.000 0.960 175 K CB -0.308 32.330 32.500 0.229 0.000 0.732 175 K HN 0.099 nan 8.250 nan 0.000 0.444 176 K N -0.086 120.420 120.400 0.177 0.000 2.293 176 K HA -0.219 4.100 4.320 -0.001 0.000 0.204 176 K C 1.962 178.638 176.600 0.126 0.000 1.045 176 K CA 1.418 57.792 56.287 0.145 0.000 0.933 176 K CB -0.194 32.353 32.500 0.079 0.000 0.736 176 K HN 0.132 nan 8.250 nan 0.000 0.463 177 F N 0.408 120.293 119.950 -0.107 0.000 2.053 177 F HA -0.083 4.443 4.527 -0.001 0.000 0.292 177 F C 1.527 177.258 175.800 -0.115 0.000 1.125 177 F CA 1.315 59.185 58.000 -0.218 0.000 1.193 177 F CB -0.878 37.846 39.000 -0.460 0.000 0.996 177 F HN -0.049 nan 8.300 nan 0.000 0.470 178 F N 1.151 120.955 119.950 -0.244 0.000 2.115 178 F HA -0.323 4.203 4.527 -0.001 0.000 0.300 178 F C 2.327 178.043 175.800 -0.139 0.000 1.092 178 F CA 1.259 59.080 58.000 -0.299 0.000 1.245 178 F CB -0.671 38.400 39.000 0.118 0.000 0.995 178 F HN 0.067 nan 8.300 nan 0.000 0.481 179 D N -0.161 120.400 120.400 0.267 0.000 2.106 179 D HA -0.189 4.451 4.640 -0.001 0.000 0.191 179 D C 2.351 178.692 176.300 0.067 0.000 0.997 179 D CA 2.287 56.415 54.000 0.212 0.000 0.834 179 D CB -1.109 39.835 40.800 0.240 0.000 0.956 179 D HN 0.305 nan 8.370 nan 0.000 0.448 180 T N -1.574 112.976 114.554 -0.006 0.000 3.051 180 T HA -0.026 4.324 4.350 -0.001 0.000 0.269 180 T C 1.929 176.570 174.700 -0.099 0.000 1.127 180 T CA 0.463 62.540 62.100 -0.038 0.000 1.107 180 T CB -0.193 68.661 68.868 -0.024 0.000 0.898 180 T HN 0.131 nan 8.240 nan 0.000 0.517 181 L N 0.068 121.188 121.223 -0.172 0.000 2.513 181 L HA 0.357 4.696 4.340 -0.001 0.000 0.222 181 L C 1.748 178.603 176.870 -0.024 0.000 1.096 181 L CA 0.449 55.188 54.840 -0.169 0.000 0.857 181 L CB -0.258 41.582 42.059 -0.365 0.000 1.026 181 L HN 0.583 nan 8.230 nan 0.000 0.469 182 G N 1.824 110.620 108.800 -0.007 0.000 2.256 182 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.272 182 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.272 182 G C -0.367 174.465 174.900 -0.114 0.000 1.076 182 G CA -0.148 44.971 45.100 0.031 0.000 0.882 182 G HN 0.174 nan 8.290 nan 0.000 0.497 183 I N 1.044 121.458 120.570 -0.260 0.000 2.330 183 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 183 I C -1.984 173.528 176.117 -1.009 0.000 1.001 183 I CA -2.809 58.142 61.300 -0.582 0.000 1.193 183 I CB 1.742 39.439 38.000 -0.506 0.000 1.345 183 I HN -0.145 nan 8.210 nan 0.000 0.461 184 P HA 0.062 nan 4.420 nan 0.000 0.262 184 P C -1.466 174.678 177.300 -1.928 0.000 1.199 184 P CA 0.332 61.938 63.100 -2.490 0.000 0.763 184 P CB 0.006 30.255 31.700 -2.420 0.000 0.790 185 Y N 2.163 121.810 120.300 -1.088 0.000 2.570 185 Y HA 0.756 5.306 4.550 -0.001 0.000 0.345 185 Y C -1.404 174.589 175.900 0.154 0.000 1.014 185 Y CA -2.200 55.647 58.100 -0.423 0.000 1.063 185 Y CB 1.127 39.513 38.460 -0.123 0.000 1.272 185 Y HN 0.170 nan 8.280 nan 0.000 0.477 186 L N 4.121 125.655 121.223 0.517 0.000 2.376 186 L HA 0.597 4.936 4.340 -0.001 0.000 0.275 186 L C -1.411 175.580 176.870 0.203 0.000 0.987 186 L CA -0.847 54.254 54.840 0.434 0.000 0.828 186 L CB 1.164 43.403 42.059 0.299 0.000 1.249 186 L HN 0.767 nan 8.230 nan 0.000 0.409 187 I N 3.862 124.489 120.570 0.095 0.000 2.325 187 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 187 I C 0.046 176.098 176.117 -0.108 0.000 1.019 187 I CA 0.042 61.221 61.300 -0.201 0.000 1.302 187 I CB 1.384 39.161 38.000 -0.372 0.000 1.401 187 I HN 0.559 nan 8.210 nan 0.000 0.485 188 S N 5.246 120.881 115.700 -0.109 0.000 2.715 188 S HA 0.475 4.945 4.470 -0.001 0.000 0.307 188 S C -0.416 174.160 174.600 -0.040 0.000 1.119 188 S CA -0.931 57.234 58.200 -0.058 0.000 0.937 188 S CB 2.228 65.410 63.200 -0.031 0.000 1.150 188 S HN 0.525 nan 8.310 nan 0.000 0.521 189 K N 1.555 121.936 120.400 -0.031 0.000 2.540 189 K HA 0.344 4.663 4.320 -0.001 0.000 0.218 189 K C -0.885 175.714 176.600 -0.002 0.000 1.017 189 K CA -0.641 55.652 56.287 0.009 0.000 1.029 189 K CB 0.333 32.817 32.500 -0.027 0.000 1.348 189 K HN 0.289 nan 8.250 nan 0.000 0.508 190 R N 3.529 124.039 120.500 0.016 0.000 2.504 190 R HA -0.053 4.286 4.340 -0.001 0.000 0.302 190 R C -2.185 174.023 176.300 -0.153 0.000 0.893 190 R CA -0.876 55.195 56.100 -0.049 0.000 1.138 190 R CB -0.268 30.048 30.300 0.027 0.000 0.880 190 R HN 0.484 nan 8.270 nan 0.000 0.415 191 P HA -0.118 nan 4.420 nan 0.000 0.269 191 P C -0.282 176.718 177.300 -0.499 0.000 1.205 191 P CA 0.096 62.771 63.100 -0.708 0.000 0.780 191 P CB 0.588 31.167 31.700 -1.870 0.000 0.858 192 E N 0.568 120.609 120.200 -0.265 0.000 2.385 192 E HA -0.042 4.307 4.350 -0.001 0.000 0.201 192 E C 0.160 176.868 176.600 0.179 0.000 1.250 192 E CA 0.322 56.728 56.400 0.011 0.000 1.104 192 E CB -1.107 28.641 29.700 0.080 0.000 1.174 192 E HN 0.549 nan 8.360 nan 0.000 0.461 193 W N -2.092 119.230 121.300 0.036 0.000 1.497 193 W HA 0.393 5.052 4.660 -0.001 0.000 0.221 193 W C -0.021 176.541 176.519 0.072 0.000 0.795 193 W CA -0.508 56.862 57.345 0.042 0.000 1.057 193 W CB -0.159 29.314 29.460 0.021 0.000 0.935 193 W HN -0.029 nan 8.180 nan 0.000 0.468 194 D N 1.998 122.349 120.400 -0.083 0.000 2.650 194 D HA 0.095 4.735 4.640 -0.001 0.000 0.265 194 D C 0.522 176.867 176.300 0.073 0.000 1.339 194 D CA -0.178 53.818 54.000 -0.006 0.000 0.816 194 D CB 0.177 40.894 40.800 -0.140 0.000 1.091 194 D HN 0.150 nan 8.370 nan 0.000 0.483 195 K N -0.030 120.427 120.400 0.095 0.000 2.355 195 K HA 0.091 4.411 4.320 -0.001 0.000 0.270 195 K C 0.150 176.857 176.600 0.178 0.000 1.003 195 K CA -0.478 55.893 56.287 0.140 0.000 0.957 195 K CB 0.678 33.248 32.500 0.117 0.000 0.939 195 K HN -0.142 nan 8.250 nan 0.000 0.482 196 F N 3.086 123.009 119.950 -0.045 0.000 2.587 196 F HA 0.056 4.582 4.527 -0.001 0.000 0.319 196 F C -1.435 174.335 175.800 -0.050 0.000 1.253 196 F CA -1.409 56.497 58.000 -0.157 0.000 1.345 196 F CB -0.086 38.538 39.000 -0.626 0.000 1.172 196 F HN 0.573 nan 8.300 nan 0.000 0.588 197 P HA -0.085 nan 4.420 nan 0.000 0.202 197 P C -0.057 177.164 177.300 -0.131 0.000 1.121 197 P CA 2.304 65.274 63.100 -0.217 0.000 0.939 197 P CB -0.137 31.363 31.700 -0.333 0.000 0.761 198 G N -1.469 107.218 108.800 -0.188 0.000 4.403 198 G HA2 0.528 4.488 3.960 -0.001 0.000 0.297 198 G HA3 0.528 4.488 3.960 -0.001 0.000 0.297 198 G C -0.523 174.287 174.900 -0.151 0.000 1.325 198 G CA 0.064 44.961 45.100 -0.339 0.000 1.378 198 G HN 0.434 nan 8.290 nan 0.000 0.595 199 A N 0.214 123.057 122.820 0.038 0.000 2.337 199 A HA 0.707 5.027 4.320 -0.001 0.000 0.329 199 A C 1.025 178.643 177.584 0.057 0.000 1.146 199 A CA -0.537 51.559 52.037 0.098 0.000 0.800 199 A CB 1.337 20.439 19.000 0.170 0.000 1.220 199 A HN 0.212 nan 8.150 nan 0.000 0.472 200 E N -0.032 120.188 120.200 0.034 0.000 2.072 200 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 200 E C -0.311 176.423 176.600 0.223 0.000 0.985 200 E CA 1.886 58.353 56.400 0.112 0.000 0.801 200 E CB -0.223 29.573 29.700 0.161 0.000 0.750 200 E HN 0.729 nan 8.360 nan 0.000 0.452 201 Y N -3.382 116.994 120.300 0.126 0.000 2.741 201 Y HA 0.543 5.093 4.550 -0.001 0.000 0.339 201 Y C -0.957 175.040 175.900 0.162 0.000 1.226 201 Y CA -1.228 56.938 58.100 0.111 0.000 1.072 201 Y CB 0.830 39.337 38.460 0.078 0.000 1.331 201 Y HN -0.341 nan 8.280 nan 0.000 0.453 202 T N 3.961 118.709 114.554 0.322 0.000 2.886 202 T HA 0.610 4.959 4.350 -0.001 0.000 0.292 202 T C -0.854 173.994 174.700 0.246 0.000 1.012 202 T CA -0.803 61.461 62.100 0.274 0.000 0.982 202 T CB 1.319 70.403 68.868 0.360 0.000 1.018 202 T HN 0.579 nan 8.240 nan 0.000 0.451 203 M N 2.344 122.042 119.600 0.164 0.000 2.508 203 M HA 0.829 5.309 4.480 -0.001 0.000 0.327 203 M C -0.404 175.938 176.300 0.071 0.000 1.160 203 M CA -0.871 54.487 55.300 0.096 0.000 0.980 203 M CB 1.500 34.149 32.600 0.082 0.000 1.693 203 M HN 0.814 nan 8.290 nan 0.000 0.452 204 A N 2.576 125.415 122.820 0.031 0.000 2.513 204 A HA 0.759 5.078 4.320 -0.001 0.000 0.296 204 A C -1.649 175.992 177.584 0.095 0.000 1.052 204 A CA -0.665 51.457 52.037 0.141 0.000 0.714 204 A CB 0.900 19.985 19.000 0.142 0.000 1.279 204 A HN 0.561 nan 8.150 nan 0.000 0.397 205 F N 2.028 122.024 119.950 0.077 0.000 2.420 205 F HA 0.420 4.946 4.527 -0.001 0.000 0.352 205 F C 0.339 176.150 175.800 0.019 0.000 1.108 205 F CA -0.055 57.978 58.000 0.055 0.000 1.162 205 F CB 1.136 40.184 39.000 0.079 0.000 1.118 205 F HN 0.446 nan 8.300 nan 0.000 0.510 206 D N 1.204 121.711 120.400 0.179 0.000 2.498 206 D HA 0.329 4.969 4.640 -0.001 0.000 0.247 206 D C -0.485 175.872 176.300 0.095 0.000 1.070 206 D CA -0.317 53.760 54.000 0.128 0.000 0.842 206 D CB 2.729 43.605 40.800 0.126 0.000 1.361 206 D HN 0.471 nan 8.370 nan 0.000 0.484 207 T N 0.400 114.969 114.554 0.026 0.000 2.916 207 T HA 0.638 4.988 4.350 -0.001 0.000 0.292 207 T C -0.899 173.865 174.700 0.106 0.000 1.064 207 T CA -0.631 61.414 62.100 -0.091 0.000 1.011 207 T CB 1.060 69.651 68.868 -0.463 0.000 1.152 207 T HN 0.254 nan 8.240 nan 0.000 0.510 208 I N 3.679 124.355 120.570 0.177 0.000 2.328 208 I HA 0.386 4.555 4.170 -0.001 0.000 0.287 208 I C -0.309 175.893 176.117 0.142 0.000 1.012 208 I CA -0.771 60.679 61.300 0.251 0.000 1.195 208 I CB 0.782 38.996 38.000 0.357 0.000 1.350 208 I HN 0.502 nan 8.210 nan 0.000 0.464 209 F N 7.163 127.123 119.950 0.016 0.000 2.480 209 F HA 0.173 4.699 4.527 -0.001 0.000 0.319 209 F C -1.087 174.595 175.800 -0.195 0.000 1.230 209 F CA -1.254 56.664 58.000 -0.137 0.000 1.285 209 F CB -0.119 38.816 39.000 -0.110 0.000 1.208 209 F HN 0.368 nan 8.300 nan 0.000 0.579 210 P HA -0.168 nan 4.420 nan 0.000 0.227 210 P C 0.558 177.793 177.300 -0.109 0.000 1.145 210 P CA 1.474 64.430 63.100 -0.241 0.000 0.769 210 P CB -0.091 31.378 31.700 -0.384 0.000 0.769 211 D N -2.388 117.896 120.400 -0.192 0.000 2.369 211 D HA 0.062 4.701 4.640 -0.001 0.000 0.211 211 D C 1.413 177.650 176.300 -0.105 0.000 1.077 211 D CA 0.625 54.575 54.000 -0.084 0.000 0.842 211 D CB -0.241 40.523 40.800 -0.059 0.000 0.947 211 D HN 0.187 nan 8.370 nan 0.000 0.509 212 G N 1.003 109.733 108.800 -0.115 0.000 2.241 212 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 212 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 212 G C 0.454 175.152 174.900 -0.337 0.000 0.998 212 G CA 0.026 44.809 45.100 -0.527 0.000 0.621 212 G HN 0.468 nan 8.290 nan 0.000 0.519 213 R N 1.688 122.018 120.500 -0.284 0.000 2.490 213 R HA 0.559 4.899 4.340 -0.001 0.000 0.280 213 R C 1.159 177.364 176.300 -0.159 0.000 1.077 213 R CA 0.743 56.602 56.100 -0.403 0.000 1.065 213 R CB 0.649 30.346 30.300 -1.004 0.000 1.003 213 R HN 0.409 nan 8.270 nan 0.000 0.470 214 T N 0.413 114.918 114.554 -0.082 0.000 2.912 214 T HA 0.562 4.911 4.350 -0.001 0.000 0.280 214 T C -0.106 174.739 174.700 0.241 0.000 0.989 214 T CA -0.905 61.264 62.100 0.115 0.000 0.995 214 T CB 1.133 70.043 68.868 0.071 0.000 1.077 214 T HN 0.591 nan 8.240 nan 0.000 0.531 215 M N 2.806 122.597 119.600 0.318 0.000 2.221 215 M HA 0.301 4.781 4.480 -0.001 0.000 0.259 215 M C -0.758 175.681 176.300 0.231 0.000 1.001 215 M CA -0.576 54.928 55.300 0.338 0.000 1.009 215 M CB 1.860 34.778 32.600 0.529 0.000 1.939 215 M HN 0.930 nan 8.290 nan 0.000 0.477 216 Q N 5.538 125.447 119.800 0.183 0.000 2.311 216 Q HA 0.279 4.618 4.340 -0.001 0.000 0.272 216 Q C -0.134 175.958 176.000 0.154 0.000 1.012 216 Q CA 0.087 55.986 55.803 0.161 0.000 0.891 216 Q CB 0.682 29.517 28.738 0.162 0.000 1.201 216 Q HN 0.962 nan 8.270 nan 0.000 0.391 217 I N -0.931 119.714 120.570 0.124 0.000 4.433 217 I HA 0.539 4.709 4.170 -0.001 0.000 0.322 217 I C 0.298 176.495 176.117 0.133 0.000 1.284 217 I CA -0.455 60.912 61.300 0.111 0.000 1.269 217 I CB 0.588 38.580 38.000 -0.014 0.000 1.219 217 I HN 0.508 nan 8.210 nan 0.000 0.436 218 A N 1.097 124.007 122.820 0.151 0.000 2.413 218 A HA 0.887 5.207 4.320 -0.001 0.000 0.307 218 A C -0.596 177.091 177.584 0.171 0.000 1.087 218 A CA -0.361 51.646 52.037 -0.050 0.000 0.750 218 A CB 1.519 20.271 19.000 -0.413 0.000 1.296 218 A HN 0.204 nan 8.150 nan 0.000 0.423 219 T N 0.390 115.013 114.554 0.114 0.000 3.041 219 T HA 0.551 4.900 4.350 -0.001 0.000 0.321 219 T C -1.304 173.429 174.700 0.055 0.000 1.184 219 T CA -0.386 61.784 62.100 0.118 0.000 1.050 219 T CB 1.487 70.344 68.868 -0.019 0.000 1.159 219 T HN 0.742 nan 8.240 nan 0.000 0.469 220 V N 4.038 123.901 119.914 -0.084 0.000 2.638 220 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 220 V C -0.982 174.917 176.094 -0.324 0.000 1.052 220 V CA -0.860 61.362 62.300 -0.130 0.000 0.885 220 V CB 1.884 33.704 31.823 -0.004 0.000 0.999 220 V HN 0.885 nan 8.190 nan 0.000 0.424 221 H N 2.756 121.806 119.070 -0.034 0.000 2.690 221 H HA 0.448 5.003 4.556 -0.001 0.000 0.368 221 H C -0.699 174.546 175.328 -0.139 0.000 1.150 221 H CA -0.706 55.260 56.048 -0.138 0.000 1.174 221 H CB 2.295 31.938 29.762 -0.198 0.000 1.684 221 H HN 0.702 nan 8.280 nan 0.000 0.538 222 N N 1.938 120.500 118.700 -0.230 0.000 2.417 222 N HA 0.241 4.981 4.740 -0.001 0.000 0.274 222 N C 0.258 175.749 175.510 -0.031 0.000 0.987 222 N CA -0.380 52.550 53.050 -0.200 0.000 0.912 222 N CB 1.032 39.192 38.487 -0.545 0.000 1.177 222 N HN 0.419 nan 8.380 nan 0.000 0.490 223 L N 2.929 124.231 121.223 0.132 0.000 2.638 223 L HA 0.365 4.705 4.340 -0.001 0.000 0.232 223 L C 1.689 178.625 176.870 0.110 0.000 1.099 223 L CA 0.148 55.091 54.840 0.171 0.000 0.883 223 L CB -0.505 41.769 42.059 0.359 0.000 1.136 223 L HN 0.879 nan 8.230 nan 0.000 0.492 224 G N 1.412 110.309 108.800 0.161 0.000 2.634 224 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.318 224 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.318 224 G C 0.632 175.469 174.900 -0.105 0.000 1.207 224 G CA 0.939 46.111 45.100 0.120 0.000 0.987 224 G HN 0.432 nan 8.290 nan 0.000 0.547 225 Q N 0.425 120.087 119.800 -0.229 0.000 2.189 225 Q HA 0.262 4.601 4.340 -0.001 0.000 0.223 225 Q C 2.107 178.026 176.000 -0.136 0.000 0.828 225 Q CA 0.358 56.026 55.803 -0.224 0.000 0.967 225 Q CB 0.257 28.772 28.738 -0.372 0.000 1.139 225 Q HN 0.698 nan 8.270 nan 0.000 0.497 226 N N 0.266 118.871 118.700 -0.158 0.000 2.133 226 N HA -0.216 4.524 4.740 -0.001 0.000 0.193 226 N C 0.817 176.192 175.510 -0.225 0.000 1.012 226 N CA 1.437 54.341 53.050 -0.243 0.000 0.871 226 N CB -0.051 38.226 38.487 -0.351 0.000 1.011 226 N HN 0.144 nan 8.380 nan 0.000 0.435 227 F N 0.761 120.739 119.950 0.048 0.000 2.243 227 F HA 0.107 4.633 4.527 -0.001 0.000 0.287 227 F C 2.585 178.500 175.800 0.193 0.000 1.067 227 F CA 0.337 58.434 58.000 0.162 0.000 1.304 227 F CB -0.691 38.343 39.000 0.058 0.000 1.087 227 F HN -0.153 nan 8.300 nan 0.000 0.513 228 S N 0.536 116.369 115.700 0.222 0.000 2.400 228 S HA -0.283 4.186 4.470 -0.001 0.000 0.234 228 S C 1.874 176.684 174.600 0.352 0.000 1.049 228 S CA 1.661 59.987 58.200 0.210 0.000 1.039 228 S CB -0.459 62.827 63.200 0.143 0.000 0.856 228 S HN 0.360 nan 8.310 nan 0.000 0.465 229 K N 0.801 121.327 120.400 0.210 0.000 1.965 229 K HA -0.079 4.240 4.320 -0.001 0.000 0.214 229 K C 2.663 179.381 176.600 0.196 0.000 1.042 229 K CA 1.665 58.025 56.287 0.122 0.000 0.950 229 K CB -1.067 31.270 32.500 -0.271 0.000 0.733 229 K HN 0.575 nan 8.250 nan 0.000 0.441 230 T N -0.422 114.213 114.554 0.135 0.000 2.836 230 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 230 T C 1.317 175.951 174.700 -0.110 0.000 1.080 230 T CA 1.421 63.544 62.100 0.040 0.000 1.128 230 T CB -0.409 68.510 68.868 0.084 0.000 0.839 230 T HN 0.128 nan 8.240 nan 0.000 0.507 231 F N 1.242 121.282 119.950 0.150 0.000 2.668 231 F HA 0.405 4.932 4.527 -0.001 0.000 0.301 231 F C 0.745 176.579 175.800 0.056 0.000 1.106 231 F CA -0.914 57.157 58.000 0.119 0.000 1.289 231 F CB -0.088 39.000 39.000 0.147 0.000 1.006 231 F HN 0.110 nan 8.300 nan 0.000 0.535 232 E N 1.329 121.638 120.200 0.183 0.000 2.294 232 E HA -0.249 4.101 4.350 -0.001 0.000 0.228 232 E C -0.175 176.440 176.600 0.025 0.000 1.253 232 E CA 0.225 56.674 56.400 0.083 0.000 0.716 232 E CB -1.273 28.432 29.700 0.009 0.000 1.184 232 E HN 0.464 nan 8.360 nan 0.000 0.374 233 I N 1.979 122.606 120.570 0.095 0.000 2.224 233 I HA 0.148 4.317 4.170 -0.001 0.000 0.293 233 I C 0.640 176.765 176.117 0.014 0.000 1.155 233 I CA -0.527 60.804 61.300 0.052 0.000 1.297 233 I CB -0.369 37.672 38.000 0.068 0.000 1.487 233 I HN 0.100 nan 8.210 nan 0.000 0.564 234 I N 3.086 123.593 120.570 -0.106 0.000 3.501 234 I HA 0.863 5.033 4.170 -0.001 0.000 0.297 234 I C -0.436 175.701 176.117 0.033 0.000 1.199 234 I CA -0.769 60.377 61.300 -0.258 0.000 0.987 234 I CB 1.195 38.909 38.000 -0.478 0.000 1.365 234 I HN 0.303 nan 8.210 nan 0.000 0.574 235 F N -2.151 117.744 119.950 -0.092 0.000 2.769 235 F HA 0.540 5.066 4.527 -0.001 0.000 0.313 235 F C -1.335 174.473 175.800 0.012 0.000 1.146 235 F CA -1.139 56.850 58.000 -0.017 0.000 0.934 235 F CB 0.735 39.753 39.000 0.031 0.000 1.283 235 F HN 0.589 nan 8.300 nan 0.000 0.443 236 E N 2.471 122.915 120.200 0.407 0.000 2.052 236 E HA 0.316 4.666 4.350 -0.001 0.000 0.283 236 E C -0.156 176.746 176.600 0.503 0.000 1.071 236 E CA -0.497 56.081 56.400 0.297 0.000 0.851 236 E CB 1.076 30.891 29.700 0.193 0.000 1.066 236 E HN 0.754 nan 8.360 nan 0.000 0.396 237 T N 0.896 115.675 114.554 0.375 0.000 2.856 237 T HA 0.005 4.355 4.350 -0.001 0.000 0.329 237 T C -1.344 173.484 174.700 0.212 0.000 1.094 237 T CA -1.250 61.074 62.100 0.375 0.000 1.112 237 T CB 0.525 69.508 68.868 0.192 0.000 1.009 237 T HN 0.276 nan 8.240 nan 0.000 0.550 238 P HA -0.048 nan 4.420 nan 0.000 0.236 238 P C 1.050 178.327 177.300 -0.038 0.000 1.172 238 P CA 0.960 63.869 63.100 -0.319 0.000 0.759 238 P CB -0.332 31.012 31.700 -0.592 0.000 0.843 239 T N -5.945 108.626 114.554 0.029 0.000 3.044 239 T HA 0.452 4.801 4.350 -0.001 0.000 0.260 239 T C 1.400 176.132 174.700 0.053 0.000 1.019 239 T CA 0.716 62.836 62.100 0.034 0.000 0.921 239 T CB 0.027 68.910 68.868 0.025 0.000 1.053 239 T HN 0.209 nan 8.240 nan 0.000 0.533 240 G N 1.693 110.543 108.800 0.082 0.000 2.611 240 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.208 240 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.208 240 G C -0.209 174.722 174.900 0.051 0.000 1.201 240 G CA -0.093 45.049 45.100 0.070 0.000 0.739 240 G HN 0.616 nan 8.290 nan 0.000 0.528 241 D N 1.914 122.334 120.400 0.035 0.000 2.341 241 D HA 0.389 5.028 4.640 -0.001 0.000 0.233 241 D C 0.658 176.946 176.300 -0.021 0.000 1.270 241 D CA 0.556 54.562 54.000 0.009 0.000 0.883 241 D CB 0.386 41.193 40.800 0.012 0.000 1.207 241 D HN 0.278 nan 8.370 nan 0.000 0.471 242 K N 1.042 121.399 120.400 -0.071 0.000 2.164 242 K HA 0.492 4.812 4.320 -0.001 0.000 0.258 242 K C -0.755 175.687 176.600 -0.265 0.000 0.951 242 K CA -0.622 55.555 56.287 -0.182 0.000 0.844 242 K CB 1.717 34.107 32.500 -0.184 0.000 1.099 242 K HN 0.350 nan 8.250 nan 0.000 0.435 243 D N 0.939 120.990 120.400 -0.582 0.000 2.947 243 D HA 0.240 4.880 4.640 -0.001 0.000 0.224 243 D C -1.236 174.577 176.300 -0.810 0.000 1.230 243 D CA -0.475 53.196 54.000 -0.550 0.000 0.871 243 D CB 0.728 41.274 40.800 -0.424 0.000 1.671 243 D HN 0.181 nan 8.370 nan 0.000 0.507 244 Y N 1.116 121.195 120.300 -0.369 0.000 2.346 244 Y HA 0.482 5.031 4.550 -0.001 0.000 0.330 244 Y C 1.176 177.066 175.900 -0.018 0.000 1.178 244 Y CA -0.470 57.513 58.100 -0.195 0.000 1.331 244 Y CB 0.734 39.106 38.460 -0.147 0.000 1.253 244 Y HN 0.375 nan 8.280 nan 0.000 0.529 245 A N 2.764 125.805 122.820 0.367 0.000 2.466 245 A HA 0.220 4.540 4.320 -0.001 0.000 0.238 245 A C -1.322 176.431 177.584 0.282 0.000 1.074 245 A CA -0.230 52.121 52.037 0.523 0.000 0.774 245 A CB -0.203 19.004 19.000 0.344 0.000 1.015 245 A HN 0.657 nan 8.150 nan 0.000 0.498 246 Y N 1.883 122.327 120.300 0.239 0.000 2.504 246 Y HA 0.227 4.777 4.550 -0.001 0.000 0.339 246 Y C 0.902 176.885 175.900 0.139 0.000 0.974 246 Y CA -0.263 57.950 58.100 0.189 0.000 1.232 246 Y CB 0.696 39.289 38.460 0.221 0.000 1.108 246 Y HN 0.619 nan 8.280 nan 0.000 0.509 247 Q N 1.124 121.024 119.800 0.166 0.000 2.407 247 Q HA 0.453 4.793 4.340 -0.001 0.000 0.214 247 Q C -0.111 176.006 176.000 0.196 0.000 1.043 247 Q CA -0.050 55.796 55.803 0.072 0.000 0.983 247 Q CB 1.510 30.203 28.738 -0.076 0.000 1.211 247 Q HN 0.617 nan 8.270 nan 0.000 0.564 248 T N -0.499 114.170 114.554 0.191 0.000 3.841 248 T HA 0.314 4.663 4.350 -0.001 0.000 0.428 248 T C -1.428 173.439 174.700 0.277 0.000 1.447 248 T CA -0.663 61.591 62.100 0.257 0.000 1.135 248 T CB -0.285 68.761 68.868 0.296 0.000 1.389 248 T HN 0.827 nan 8.240 nan 0.000 0.461 249 C N 4.116 123.592 119.300 0.293 0.000 2.994 249 C HA 1.055 5.514 4.460 -0.001 0.000 0.304 249 C C -1.379 173.737 174.990 0.210 0.000 1.273 249 C CA -1.094 58.021 59.018 0.162 0.000 1.537 249 C CB 0.421 28.275 27.740 0.191 0.000 2.001 249 C HN 1.024 nan 8.230 nan 0.000 0.471 250 Y N -0.064 120.171 120.300 -0.107 0.000 2.544 250 Y HA 0.872 5.422 4.550 -0.001 0.000 0.342 250 Y C -0.096 175.790 175.900 -0.023 0.000 1.062 250 Y CA -0.585 57.469 58.100 -0.076 0.000 1.023 250 Y CB 1.581 40.005 38.460 -0.060 0.000 1.308 250 Y HN 1.214 nan 8.280 nan 0.000 0.457 251 G N 1.664 110.572 108.800 0.180 0.000 2.690 251 G HA2 0.722 4.682 3.960 -0.001 0.000 0.291 251 G HA3 0.722 4.682 3.960 -0.001 0.000 0.291 251 G C -1.725 173.176 174.900 0.003 0.000 1.403 251 G CA -1.108 44.007 45.100 0.025 0.000 0.864 251 G HN 1.097 nan 8.290 nan 0.000 0.480 252 I N -1.569 118.963 120.570 -0.063 0.000 2.969 252 I HA 0.905 5.075 4.170 -0.001 0.000 0.307 252 I C -0.127 176.133 176.117 0.237 0.000 1.149 252 I CA -1.013 60.259 61.300 -0.047 0.000 1.008 252 I CB 2.393 40.200 38.000 -0.321 0.000 1.232 252 I HN 0.701 nan 8.210 nan 0.000 0.435 253 S N 0.683 116.558 115.700 0.291 0.000 2.851 253 S HA 0.433 4.902 4.470 -0.001 0.000 0.317 253 S C 0.047 174.841 174.600 0.324 0.000 1.144 253 S CA -0.501 57.922 58.200 0.371 0.000 0.862 253 S CB 1.342 64.722 63.200 0.300 0.000 1.259 253 S HN 0.678 nan 8.310 nan 0.000 0.564 254 D N 0.620 121.169 120.400 0.249 0.000 2.315 254 D HA -0.050 4.589 4.640 -0.001 0.000 0.211 254 D C 1.749 178.170 176.300 0.200 0.000 0.977 254 D CA 0.801 54.936 54.000 0.225 0.000 0.894 254 D CB -0.369 40.508 40.800 0.128 0.000 0.910 254 D HN 0.440 nan 8.370 nan 0.000 0.490 255 R N 0.383 120.990 120.500 0.178 0.000 2.185 255 R HA -0.143 4.196 4.340 -0.001 0.000 0.247 255 R C 2.231 178.652 176.300 0.203 0.000 1.159 255 R CA 1.202 57.408 56.100 0.175 0.000 0.988 255 R CB -0.493 29.902 30.300 0.158 0.000 0.871 255 R HN 0.319 nan 8.270 nan 0.000 0.458 256 V N -0.299 119.739 119.914 0.205 0.000 2.229 256 V HA -0.209 3.911 4.120 -0.001 0.000 0.243 256 V C 2.241 178.430 176.094 0.158 0.000 1.042 256 V CA 1.787 64.192 62.300 0.176 0.000 1.000 256 V CB -1.063 30.890 31.823 0.217 0.000 0.637 256 V HN 0.348 nan 8.190 nan 0.000 0.446 257 I N 1.435 122.130 120.570 0.208 0.000 2.300 257 I HA -0.255 3.914 4.170 -0.001 0.000 0.252 257 I C 2.430 178.673 176.117 0.210 0.000 1.119 257 I CA 2.175 63.594 61.300 0.199 0.000 1.384 257 I CB -0.543 37.601 38.000 0.240 0.000 1.062 257 I HN 0.376 nan 8.210 nan 0.000 0.426 258 A N 1.121 124.088 122.820 0.244 0.000 1.873 258 A HA -0.206 4.113 4.320 -0.001 0.000 0.215 258 A C 2.524 180.358 177.584 0.417 0.000 1.186 258 A CA 2.109 54.374 52.037 0.380 0.000 0.616 258 A CB -1.110 18.093 19.000 0.339 0.000 0.823 258 A HN 0.687 nan 8.150 nan 0.000 0.442 259 S N -0.027 115.823 115.700 0.249 0.000 2.402 259 S HA -0.075 4.395 4.470 -0.001 0.000 0.229 259 S C 1.871 176.353 174.600 -0.196 0.000 1.021 259 S CA 1.268 59.348 58.200 -0.199 0.000 0.974 259 S CB -0.726 62.258 63.200 -0.359 0.000 0.800 259 S HN 0.456 nan 8.310 nan 0.000 0.484 260 I N 1.437 121.992 120.570 -0.025 0.000 2.226 260 I HA -0.152 4.017 4.170 -0.001 0.000 0.245 260 I C 2.473 178.659 176.117 0.115 0.000 1.100 260 I CA 1.336 62.648 61.300 0.020 0.000 1.374 260 I CB -0.413 37.649 38.000 0.103 0.000 1.057 260 I HN 0.301 nan 8.210 nan 0.000 0.413 261 I N 0.596 121.290 120.570 0.207 0.000 2.076 261 I HA -0.331 3.838 4.170 -0.001 0.000 0.237 261 I C 2.743 179.112 176.117 0.420 0.000 1.059 261 I CA 1.500 62.990 61.300 0.317 0.000 1.317 261 I CB -0.628 37.589 38.000 0.361 0.000 1.037 261 I HN 0.228 nan 8.210 nan 0.000 0.398 262 A N 1.582 124.692 122.820 0.483 0.000 1.952 262 A HA -0.225 4.095 4.320 -0.001 0.000 0.206 262 A C 2.102 179.755 177.584 0.114 0.000 1.213 262 A CA 1.710 54.083 52.037 0.561 0.000 0.690 262 A CB -1.058 18.340 19.000 0.662 0.000 0.854 262 A HN 0.353 nan 8.150 nan 0.000 0.485 263 I N -0.056 120.350 120.570 -0.275 0.000 2.705 263 I HA -0.404 3.765 4.170 -0.001 0.000 0.229 263 I C 2.223 178.116 176.117 -0.373 0.000 0.887 263 I CA 2.761 63.766 61.300 -0.491 0.000 1.226 263 I CB -1.974 35.533 38.000 -0.822 0.000 0.945 263 I HN 0.569 nan 8.210 nan 0.000 0.391 264 H N -0.215 118.825 119.070 -0.050 0.000 2.388 264 H HA 0.205 4.761 4.556 -0.001 0.000 0.304 264 H C 1.478 176.837 175.328 0.052 0.000 1.049 264 H CA 0.540 56.575 56.048 -0.023 0.000 1.371 264 H CB -0.778 28.976 29.762 -0.014 0.000 1.436 264 H HN 0.365 nan 8.280 nan 0.000 0.544 265 G N 2.565 111.549 108.800 0.305 0.000 2.469 265 G HA2 0.071 4.031 3.960 -0.001 0.000 0.229 265 G HA3 0.071 4.031 3.960 -0.001 0.000 0.229 265 G C -0.071 174.917 174.900 0.147 0.000 1.222 265 G CA 0.367 45.712 45.100 0.408 0.000 0.861 265 G HN 0.454 nan 8.290 nan 0.000 0.538 266 D N -0.008 120.502 120.400 0.183 0.000 2.566 266 D HA 0.266 4.905 4.640 -0.001 0.000 0.254 266 D C 0.833 177.168 176.300 0.060 0.000 1.090 266 D CA -0.884 53.100 54.000 -0.026 0.000 1.034 266 D CB 0.617 41.428 40.800 0.018 0.000 1.434 266 D HN 0.232 nan 8.370 nan 0.000 0.509 267 E N 0.065 120.225 120.200 -0.066 0.000 2.136 267 E HA -0.231 4.118 4.350 -0.001 0.000 0.208 267 E C 1.331 178.098 176.600 0.279 0.000 1.035 267 E CA 1.902 58.342 56.400 0.066 0.000 0.838 267 E CB -0.173 29.542 29.700 0.026 0.000 0.748 267 E HN 0.362 nan 8.360 nan 0.000 0.459 268 K N -0.830 119.699 120.400 0.215 0.000 2.555 268 K HA 0.144 4.463 4.320 -0.001 0.000 0.193 268 K C 0.417 177.179 176.600 0.270 0.000 1.032 268 K CA 0.652 57.070 56.287 0.218 0.000 1.004 268 K CB 0.330 32.936 32.500 0.178 0.000 0.804 268 K HN 0.296 nan 8.250 nan 0.000 0.496 269 G N -0.809 108.232 108.800 0.402 0.000 2.352 269 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.324 269 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.324 269 G C -1.132 174.010 174.900 0.405 0.000 1.249 269 G CA -0.845 44.495 45.100 0.401 0.000 1.053 269 G HN -0.058 nan 8.290 nan 0.000 0.492 270 L N -0.388 121.026 121.223 0.318 0.000 2.424 270 L HA 0.319 4.659 4.340 -0.001 0.000 0.283 270 L C 2.087 179.108 176.870 0.252 0.000 1.303 270 L CA 1.599 56.622 54.840 0.304 0.000 0.819 270 L CB -0.247 41.981 42.059 0.282 0.000 1.066 270 L HN 0.814 nan 8.230 nan 0.000 0.593 271 I N -1.549 119.148 120.570 0.212 0.000 4.840 271 I HA -0.059 4.111 4.170 -0.001 0.000 0.404 271 I C -0.558 175.596 176.117 0.062 0.000 1.003 271 I CA -0.409 60.965 61.300 0.122 0.000 1.471 271 I CB 0.296 38.363 38.000 0.111 0.000 2.537 271 I HN 0.481 nan 8.210 nan 0.000 0.786 272 L N 1.185 122.481 121.223 0.121 0.000 4.090 272 L HA -0.087 4.252 4.340 -0.001 0.000 0.501 272 L C -2.446 174.389 176.870 -0.059 0.000 1.106 272 L CA -0.346 54.537 54.840 0.071 0.000 0.621 272 L CB -1.539 40.581 42.059 0.102 0.000 0.862 272 L HN -0.124 nan 8.230 nan 0.000 0.953 273 P HA -0.009 nan 4.420 nan 0.000 0.268 273 P C -1.990 175.238 177.300 -0.119 0.000 1.189 273 P CA -0.546 62.433 63.100 -0.202 0.000 0.771 273 P CB -0.001 31.584 31.700 -0.192 0.000 0.822 274 P HA -0.045 nan 4.420 nan 0.000 0.225 274 P C 0.770 178.020 177.300 -0.084 0.000 1.156 274 P CA 0.890 63.922 63.100 -0.114 0.000 0.787 274 P CB -0.218 31.403 31.700 -0.132 0.000 0.802 275 I N -1.079 119.455 120.570 -0.060 0.000 2.916 275 I HA -0.105 4.064 4.170 -0.001 0.000 0.267 275 I C 1.733 177.849 176.117 -0.001 0.000 1.263 275 I CA 1.104 62.394 61.300 -0.018 0.000 1.471 275 I CB -1.138 36.854 38.000 -0.013 0.000 1.089 275 I HN -0.041 nan 8.210 nan 0.000 0.468 276 V N -2.754 117.140 119.914 -0.033 0.000 3.398 276 V HA 0.565 4.685 4.120 -0.001 0.000 0.298 276 V C 0.942 176.970 176.094 -0.109 0.000 1.496 276 V CA -0.371 61.922 62.300 -0.011 0.000 1.044 276 V CB -0.599 31.241 31.823 0.028 0.000 0.880 276 V HN 0.109 nan 8.190 nan 0.000 0.443 277 A N 2.117 124.850 122.820 -0.146 0.000 2.505 277 A HA 0.489 4.808 4.320 -0.001 0.000 0.271 277 A C -0.888 176.521 177.584 -0.291 0.000 1.112 277 A CA -0.511 51.434 52.037 -0.154 0.000 0.781 277 A CB -0.068 18.862 19.000 -0.116 0.000 1.059 277 A HN 0.427 nan 8.150 nan 0.000 0.508 278 P HA -0.079 nan 4.420 nan 0.000 0.220 278 P C -0.161 177.003 177.300 -0.227 0.000 1.144 278 P CA 1.314 64.231 63.100 -0.306 0.000 0.800 278 P CB 0.063 31.666 31.700 -0.161 0.000 0.772 279 I N -1.353 119.134 120.570 -0.139 0.000 2.560 279 I HA 0.136 4.306 4.170 -0.001 0.000 0.283 279 I C 0.877 176.901 176.117 -0.154 0.000 1.115 279 I CA -0.371 60.837 61.300 -0.154 0.000 1.066 279 I CB 2.045 39.935 38.000 -0.183 0.000 1.221 279 I HN -0.259 nan 8.210 nan 0.000 0.450 280 Q N 3.068 122.762 119.800 -0.177 0.000 2.137 280 Q HA 0.083 4.422 4.340 -0.001 0.000 0.198 280 Q C -0.070 175.806 176.000 -0.206 0.000 0.960 280 Q CA 1.052 56.742 55.803 -0.188 0.000 0.847 280 Q CB 0.557 29.168 28.738 -0.212 0.000 0.915 280 Q HN 0.470 nan 8.270 nan 0.000 0.448 281 V N 0.686 120.477 119.914 -0.205 0.000 2.638 281 V HA 0.326 4.446 4.120 -0.001 0.000 0.306 281 V C -0.696 175.270 176.094 -0.213 0.000 1.052 281 V CA -0.818 61.363 62.300 -0.198 0.000 0.885 281 V CB 2.155 33.860 31.823 -0.196 0.000 0.999 281 V HN -0.184 nan 8.190 nan 0.000 0.424 282 V N 5.703 125.481 119.914 -0.226 0.000 2.398 282 V HA 0.515 4.634 4.120 -0.001 0.000 0.286 282 V C -0.576 175.414 176.094 -0.173 0.000 1.026 282 V CA -0.450 61.668 62.300 -0.305 0.000 0.868 282 V CB 1.763 33.268 31.823 -0.531 0.000 0.982 282 V HN 0.676 nan 8.190 nan 0.000 0.443 283 I N 5.599 126.081 120.570 -0.146 0.000 2.330 283 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 283 I C -0.045 176.058 176.117 -0.023 0.000 1.001 283 I CA -0.071 61.190 61.300 -0.066 0.000 1.193 283 I CB 1.772 39.747 38.000 -0.041 0.000 1.345 283 I HN 0.267 nan 8.210 nan 0.000 0.461 284 V N 9.771 129.708 119.914 0.038 0.000 2.304 284 V HA 0.335 4.455 4.120 -0.001 0.000 0.269 284 V C -2.079 174.049 176.094 0.058 0.000 1.036 284 V CA -1.455 60.911 62.300 0.111 0.000 0.840 284 V CB 1.074 33.078 31.823 0.301 0.000 1.036 284 V HN 0.556 nan 8.190 nan 0.000 0.466 285 P HA 0.241 nan 4.420 nan 0.000 0.286 285 P C -0.855 176.398 177.300 -0.080 0.000 1.321 285 P CA -0.435 62.646 63.100 -0.031 0.000 0.790 285 P CB 1.145 32.830 31.700 -0.025 0.000 0.897 286 L N 5.862 126.992 121.223 -0.156 0.000 2.363 286 L HA 0.236 4.575 4.340 -0.001 0.000 0.286 286 L C 1.106 177.708 176.870 -0.447 0.000 1.106 286 L CA -0.154 54.491 54.840 -0.326 0.000 0.859 286 L CB -0.400 41.389 42.059 -0.451 0.000 1.223 286 L HN 0.364 nan 8.230 nan 0.000 0.446 287 I N -0.219 120.189 120.570 -0.270 0.000 2.396 287 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 287 I C -0.536 175.577 176.117 -0.006 0.000 1.056 287 I CA 0.146 61.363 61.300 -0.138 0.000 1.365 287 I CB 0.077 38.055 38.000 -0.036 0.000 1.407 287 I HN 0.257 nan 8.210 nan 0.000 0.509 288 F N 4.291 124.240 119.950 -0.001 0.000 2.538 288 F HA 0.311 4.838 4.527 -0.001 0.000 0.325 288 F C 1.295 177.094 175.800 -0.002 0.000 1.066 288 F CA -1.241 56.758 58.000 -0.003 0.000 0.946 288 F CB 2.042 41.043 39.000 0.001 0.000 1.199 288 F HN 0.503 nan 8.300 nan 0.000 0.473 289 K N 1.889 122.397 120.400 0.181 0.000 2.163 289 K HA -0.132 4.188 4.320 -0.001 0.000 0.210 289 K C 0.429 177.073 176.600 0.074 0.000 1.048 289 K CA 1.424 57.759 56.287 0.080 0.000 0.928 289 K CB -0.463 32.047 32.500 0.017 0.000 0.716 289 K HN 0.722 nan 8.250 nan 0.000 0.459 290 G N -0.421 108.436 108.800 0.095 0.000 2.416 290 G HA2 0.477 4.436 3.960 -0.001 0.000 0.324 290 G HA3 0.477 4.436 3.960 -0.001 0.000 0.324 290 G C -1.203 173.756 174.900 0.098 0.000 1.194 290 G CA -0.695 44.450 45.100 0.075 0.000 0.922 290 G HN 0.213 nan 8.290 nan 0.000 0.467 291 K N 1.141 121.581 120.400 0.066 0.000 3.372 291 K HA -0.151 4.168 4.320 -0.001 0.000 0.272 291 K C 0.729 177.362 176.600 0.055 0.000 1.037 291 K CA 0.790 57.111 56.287 0.056 0.000 0.777 291 K CB -0.901 31.636 32.500 0.062 0.000 1.347 291 K HN 0.614 nan 8.250 nan 0.000 0.460 292 E N 0.104 120.331 120.200 0.046 0.000 2.122 292 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 292 E C 1.546 178.153 176.600 0.012 0.000 0.977 292 E CA 0.865 57.284 56.400 0.031 0.000 0.820 292 E CB 0.025 29.744 29.700 0.033 0.000 0.770 292 E HN 0.437 nan 8.360 nan 0.000 0.462 293 D N 0.801 121.209 120.400 0.014 0.000 2.078 293 D HA -0.158 4.482 4.640 -0.001 0.000 0.193 293 D C 2.043 178.346 176.300 0.004 0.000 0.990 293 D CA 0.906 54.910 54.000 0.007 0.000 0.827 293 D CB -0.113 40.693 40.800 0.009 0.000 0.975 293 D HN 0.158 nan 8.370 nan 0.000 0.451 294 I N 0.546 121.121 120.570 0.009 0.000 2.143 294 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 294 I C 2.304 178.421 176.117 0.001 0.000 1.068 294 I CA 1.223 62.527 61.300 0.007 0.000 1.326 294 I CB -0.108 37.899 38.000 0.013 0.000 1.028 294 I HN -0.081 nan 8.210 nan 0.000 0.412 295 V N 1.201 121.112 119.914 -0.006 0.000 2.214 295 V HA -0.406 3.713 4.120 -0.001 0.000 0.247 295 V C 2.496 178.581 176.094 -0.014 0.000 1.051 295 V CA 2.775 65.063 62.300 -0.020 0.000 1.003 295 V CB -0.668 31.125 31.823 -0.050 0.000 0.635 295 V HN 0.475 nan 8.190 nan 0.000 0.447 296 M N -0.537 119.054 119.600 -0.014 0.000 2.252 296 M HA -0.243 4.236 4.480 -0.001 0.000 0.257 296 M C 2.235 178.534 176.300 -0.002 0.000 1.077 296 M CA 1.912 57.207 55.300 -0.008 0.000 1.066 296 M CB -0.506 32.089 32.600 -0.008 0.000 1.380 296 M HN 0.444 nan 8.290 nan 0.000 0.412 297 E N 0.892 121.091 120.200 -0.002 0.000 2.028 297 E HA -0.167 4.183 4.350 -0.001 0.000 0.190 297 E C 1.835 178.439 176.600 0.007 0.000 0.984 297 E CA 1.215 57.615 56.400 0.000 0.000 0.800 297 E CB 0.006 29.707 29.700 0.001 0.000 0.758 297 E HN 0.269 nan 8.360 nan 0.000 0.448 298 K N 0.757 121.160 120.400 0.006 0.000 2.103 298 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 298 K C 2.075 178.687 176.600 0.020 0.000 1.048 298 K CA 1.077 57.369 56.287 0.009 0.000 0.930 298 K CB -0.688 31.813 32.500 0.001 0.000 0.716 298 K HN 0.199 nan 8.250 nan 0.000 0.444 299 A N 1.871 124.703 122.820 0.019 0.000 1.849 299 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 299 A C 2.168 179.801 177.584 0.081 0.000 1.202 299 A CA 2.198 54.258 52.037 0.038 0.000 0.629 299 A CB -0.537 18.480 19.000 0.029 0.000 0.834 299 A HN 0.309 nan 8.150 nan 0.000 0.447 300 K N -0.869 119.569 120.400 0.063 0.000 2.020 300 K HA -0.244 4.076 4.320 -0.001 0.000 0.212 300 K C 2.202 178.858 176.600 0.092 0.000 1.050 300 K CA 1.688 58.014 56.287 0.066 0.000 0.929 300 K CB -0.302 32.190 32.500 -0.013 0.000 0.714 300 K HN 0.698 nan 8.250 nan 0.000 0.443 301 E N 1.021 121.253 120.200 0.053 0.000 2.086 301 E HA -0.251 4.098 4.350 -0.001 0.000 0.200 301 E C 1.992 178.637 176.600 0.075 0.000 1.012 301 E CA 1.672 58.102 56.400 0.050 0.000 0.812 301 E CB -0.131 29.586 29.700 0.029 0.000 0.743 301 E HN 0.301 nan 8.360 nan 0.000 0.453 302 I N 0.046 120.660 120.570 0.073 0.000 2.226 302 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 302 I C 2.401 178.582 176.117 0.107 0.000 1.100 302 I CA 0.984 62.324 61.300 0.066 0.000 1.374 302 I CB -0.560 37.460 38.000 0.035 0.000 1.057 302 I HN 0.221 nan 8.210 nan 0.000 0.413 303 Y N 2.542 122.845 120.300 0.006 0.000 2.026 303 Y HA -0.330 4.220 4.550 -0.001 0.000 0.253 303 Y C 2.622 178.535 175.900 0.022 0.000 1.098 303 Y CA 1.753 59.862 58.100 0.015 0.000 1.074 303 Y CB -0.639 37.827 38.460 0.010 0.000 0.971 303 Y HN 0.083 nan 8.280 nan 0.000 0.482 304 E N 0.336 120.826 120.200 0.483 0.000 2.200 304 E HA -0.294 4.055 4.350 -0.001 0.000 0.211 304 E C 2.127 178.820 176.600 0.154 0.000 1.048 304 E CA 1.759 58.324 56.400 0.276 0.000 0.851 304 E CB -0.316 29.454 29.700 0.118 0.000 0.747 304 E HN 0.365 nan 8.360 nan 0.000 0.462 305 K N 0.454 120.921 120.400 0.112 0.000 2.025 305 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 305 K C 2.388 179.018 176.600 0.049 0.000 1.049 305 K CA 0.721 57.045 56.287 0.062 0.000 0.933 305 K CB -0.415 32.114 32.500 0.049 0.000 0.714 305 K HN 0.180 nan 8.250 nan 0.000 0.438 306 L N 0.875 122.135 121.223 0.062 0.000 2.313 306 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 306 L C 2.437 179.318 176.870 0.019 0.000 1.119 306 L CA 0.618 55.509 54.840 0.086 0.000 0.809 306 L CB -0.315 41.809 42.059 0.108 0.000 0.933 306 L HN 0.156 nan 8.230 nan 0.000 0.449 307 K N 0.808 121.207 120.400 -0.002 0.000 2.189 307 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 307 K C 1.945 178.549 176.600 0.005 0.000 1.046 307 K CA 1.655 57.946 56.287 0.006 0.000 0.928 307 K CB -0.293 32.355 32.500 0.246 0.000 0.720 307 K HN 0.372 nan 8.250 nan 0.000 0.458 308 G N 1.058 109.840 108.800 -0.030 0.000 2.464 308 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.214 308 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.214 308 G C 1.526 176.334 174.900 -0.152 0.000 1.218 308 G CA 1.063 46.121 45.100 -0.071 0.000 0.794 308 G HN 0.265 nan 8.290 nan 0.000 0.542 309 K N -0.404 119.793 120.400 -0.339 0.000 2.314 309 K HA 0.258 4.577 4.320 -0.001 0.000 0.198 309 K C -0.008 176.259 176.600 -0.556 0.000 1.045 309 K CA -0.024 55.926 56.287 -0.563 0.000 0.988 309 K CB -0.171 31.762 32.500 -0.944 0.000 0.783 309 K HN 0.354 nan 8.250 nan 0.000 0.484 310 F N 0.018 119.938 119.950 -0.050 0.000 2.618 310 F HA 0.493 5.020 4.527 -0.001 0.000 0.332 310 F C 0.212 175.943 175.800 -0.115 0.000 1.061 310 F CA -1.582 56.369 58.000 -0.082 0.000 0.974 310 F CB 1.464 40.407 39.000 -0.094 0.000 1.310 310 F HN -0.507 nan 8.300 nan 0.000 0.491 311 R N 1.877 122.435 120.500 0.097 0.000 2.230 311 R HA 0.460 4.799 4.340 -0.001 0.000 0.337 311 R C -1.134 175.095 176.300 -0.119 0.000 1.063 311 R CA -0.452 55.616 56.100 -0.054 0.000 0.935 311 R CB 1.049 31.267 30.300 -0.136 0.000 1.121 311 R HN 0.496 nan 8.270 nan 0.000 0.486 312 V N -0.145 119.645 119.914 -0.208 0.000 2.815 312 V HA 0.628 4.747 4.120 -0.001 0.000 0.314 312 V C -0.767 175.188 176.094 -0.231 0.000 1.064 312 V CA -0.893 61.236 62.300 -0.286 0.000 0.952 312 V CB 1.949 33.502 31.823 -0.451 0.000 1.020 312 V HN 0.768 nan 8.190 nan 0.000 0.439 313 H N 1.787 120.692 119.070 -0.275 0.000 2.974 313 H HA 0.742 5.298 4.556 -0.001 0.000 0.366 313 H C -1.515 173.755 175.328 -0.098 0.000 1.155 313 H CA -0.722 55.239 56.048 -0.145 0.000 1.186 313 H CB 1.838 31.486 29.762 -0.191 0.000 1.799 313 H HN 0.885 nan 8.280 nan 0.000 0.541 314 I N 2.685 122.968 120.570 -0.478 0.000 2.603 314 I HA 0.205 4.374 4.170 -0.001 0.000 0.300 314 I C -0.447 175.398 176.117 -0.452 0.000 1.017 314 I CA -0.838 60.269 61.300 -0.322 0.000 1.098 314 I CB 1.913 39.879 38.000 -0.058 0.000 1.279 314 I HN 0.619 nan 8.210 nan 0.000 0.437 315 D N 3.905 124.224 120.400 -0.136 0.000 2.564 315 D HA 0.111 4.750 4.640 -0.001 0.000 0.226 315 D C 0.745 177.055 176.300 0.017 0.000 1.149 315 D CA -0.059 53.955 54.000 0.023 0.000 0.994 315 D CB 0.429 41.364 40.800 0.226 0.000 1.029 315 D HN 0.328 nan 8.370 nan 0.000 0.517 316 D N 1.398 121.795 120.400 -0.005 0.000 2.123 316 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 316 D C 0.578 176.890 176.300 0.020 0.000 0.992 316 D CA 0.768 54.773 54.000 0.009 0.000 0.833 316 D CB 0.053 40.864 40.800 0.019 0.000 0.954 316 D HN 0.420 nan 8.370 nan 0.000 0.455 317 R N 1.204 121.728 120.500 0.039 0.000 2.411 317 R HA -0.119 4.220 4.340 -0.001 0.000 0.283 317 R C 0.051 176.357 176.300 0.011 0.000 0.968 317 R CA 0.549 56.669 56.100 0.033 0.000 1.070 317 R CB -0.163 30.166 30.300 0.047 0.000 0.833 317 R HN 0.116 nan 8.270 nan 0.000 0.431 318 D N 1.402 121.803 120.400 0.003 0.000 2.412 318 D HA 0.491 5.131 4.640 -0.001 0.000 0.224 318 D C -0.925 175.363 176.300 -0.020 0.000 1.093 318 D CA -0.478 53.518 54.000 -0.007 0.000 0.850 318 D CB 0.487 41.285 40.800 -0.003 0.000 1.046 318 D HN 0.362 nan 8.370 nan 0.000 0.507 319 I N 1.182 121.732 120.570 -0.033 0.000 2.809 319 I HA 0.221 4.390 4.170 -0.001 0.000 0.301 319 I C -1.432 174.638 176.117 -0.078 0.000 1.660 319 I CA -0.687 60.583 61.300 -0.051 0.000 0.950 319 I CB 1.389 39.354 38.000 -0.057 0.000 1.388 319 I HN 0.300 nan 8.210 nan 0.000 0.569 320 R N 4.746 125.192 120.500 -0.090 0.000 2.486 320 R HA 0.121 4.460 4.340 -0.001 0.000 0.303 320 R C -1.729 174.439 176.300 -0.220 0.000 0.958 320 R CA -0.652 55.371 56.100 -0.128 0.000 1.077 320 R CB 0.528 30.761 30.300 -0.112 0.000 0.921 320 R HN 0.402 nan 8.270 nan 0.000 0.406 321 P HA -0.170 nan 4.420 nan 0.000 0.218 321 P C 0.971 177.786 177.300 -0.808 0.000 1.146 321 P CA 1.499 64.235 63.100 -0.606 0.000 0.820 321 P CB 0.148 31.368 31.700 -0.800 0.000 0.778 322 G N 0.147 108.625 108.800 -0.536 0.000 2.587 322 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 322 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 322 G C 1.726 176.526 174.900 -0.167 0.000 1.240 322 G CA 1.127 46.033 45.100 -0.324 0.000 0.794 322 G HN 0.133 nan 8.290 nan 0.000 0.580 323 R N 0.571 120.986 120.500 -0.142 0.000 2.113 323 R HA -0.060 4.280 4.340 -0.001 0.000 0.244 323 R C 2.666 178.890 176.300 -0.127 0.000 1.142 323 R CA 1.848 57.880 56.100 -0.113 0.000 0.953 323 R CB -0.392 29.839 30.300 -0.116 0.000 0.860 323 R HN 0.434 nan 8.270 nan 0.000 0.438 324 K N -0.931 119.390 120.400 -0.131 0.000 1.987 324 K HA -0.167 4.152 4.320 -0.001 0.000 0.216 324 K C 1.999 178.686 176.600 0.146 0.000 1.051 324 K CA 1.787 58.038 56.287 -0.061 0.000 0.942 324 K CB -0.429 32.102 32.500 0.053 0.000 0.722 324 K HN 0.054 nan 8.250 nan 0.000 0.444 325 F N 1.938 121.898 119.950 0.015 0.000 2.115 325 F HA -0.293 4.233 4.527 -0.001 0.000 0.300 325 F C 2.300 178.114 175.800 0.023 0.000 1.092 325 F CA 1.091 59.105 58.000 0.022 0.000 1.245 325 F CB -1.251 37.699 39.000 -0.084 0.000 0.995 325 F HN 0.305 nan 8.300 nan 0.000 0.481 326 N N 0.438 119.244 118.700 0.177 0.000 2.135 326 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 326 N C 1.342 176.856 175.510 0.006 0.000 1.027 326 N CA 1.538 54.638 53.050 0.084 0.000 0.849 326 N CB -0.223 38.281 38.487 0.028 0.000 1.002 326 N HN 0.136 nan 8.380 nan 0.000 0.425 327 D N -0.185 120.130 120.400 -0.141 0.000 2.149 327 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 327 D C 1.458 177.545 176.300 -0.355 0.000 0.990 327 D CA 1.092 54.883 54.000 -0.348 0.000 0.839 327 D CB -0.437 40.008 40.800 -0.592 0.000 0.948 327 D HN 0.474 nan 8.370 nan 0.000 0.460 328 W N 0.819 122.161 121.300 0.070 0.000 2.658 328 W HA 0.080 4.739 4.660 -0.001 0.000 0.263 328 W C 2.352 178.935 176.519 0.106 0.000 1.274 328 W CA -0.144 57.245 57.345 0.074 0.000 1.343 328 W CB 0.121 29.646 29.460 0.109 0.000 1.106 328 W HN 0.018 nan 8.180 nan 0.000 0.615 329 E N 1.220 121.614 120.200 0.324 0.000 2.046 329 E HA -0.193 4.157 4.350 -0.001 0.000 0.190 329 E C 1.951 178.687 176.600 0.226 0.000 0.982 329 E CA 1.489 58.066 56.400 0.295 0.000 0.800 329 E CB -0.284 29.581 29.700 0.276 0.000 0.756 329 E HN 0.213 nan 8.360 nan 0.000 0.449 330 I N 1.097 121.759 120.570 0.153 0.000 2.208 330 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 330 I C 2.196 178.394 176.117 0.136 0.000 1.097 330 I CA 1.241 62.611 61.300 0.117 0.000 1.363 330 I CB -0.331 37.685 38.000 0.026 0.000 1.051 330 I HN 0.018 nan 8.210 nan 0.000 0.413 331 K N 1.058 121.534 120.400 0.125 0.000 2.555 331 K HA 0.030 4.350 4.320 -0.001 0.000 0.193 331 K C 1.211 178.021 176.600 0.349 0.000 1.032 331 K CA 0.700 57.081 56.287 0.157 0.000 1.004 331 K CB -0.131 32.349 32.500 -0.034 0.000 0.804 331 K HN 0.549 nan 8.250 nan 0.000 0.496 332 G N 1.713 110.683 108.800 0.284 0.000 2.225 332 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.267 332 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.267 332 G C 0.178 175.203 174.900 0.210 0.000 1.024 332 G CA 0.109 45.355 45.100 0.242 0.000 0.784 332 G HN 0.150 nan 8.290 nan 0.000 0.507 333 V N 0.770 120.830 119.914 0.244 0.000 2.458 333 V HA 0.057 4.176 4.120 -0.001 0.000 0.287 333 V C 0.174 176.301 176.094 0.055 0.000 1.009 333 V CA -0.082 62.296 62.300 0.130 0.000 1.091 333 V CB 0.884 32.746 31.823 0.065 0.000 0.960 333 V HN 0.183 nan 8.190 nan 0.000 0.476 334 P HA -0.154 nan 4.420 nan 0.000 0.212 334 P C 0.163 177.409 177.300 -0.089 0.000 1.174 334 P CA 1.117 64.172 63.100 -0.076 0.000 0.934 334 P CB 0.186 31.815 31.700 -0.119 0.000 0.791 335 L N -1.737 119.428 121.223 -0.096 0.000 2.334 335 L HA 0.508 4.848 4.340 -0.001 0.000 0.272 335 L C -0.012 176.842 176.870 -0.026 0.000 1.020 335 L CA -0.710 54.089 54.840 -0.070 0.000 0.812 335 L CB 1.240 43.228 42.059 -0.119 0.000 1.264 335 L HN -0.172 nan 8.230 nan 0.000 0.439 336 R N 4.666 125.195 120.500 0.049 0.000 2.564 336 R HA 0.523 4.862 4.340 -0.001 0.000 0.284 336 R C -1.934 174.368 176.300 0.004 0.000 1.031 336 R CA -0.511 55.607 56.100 0.030 0.000 0.904 336 R CB 1.300 31.661 30.300 0.102 0.000 1.199 336 R HN 0.690 nan 8.270 nan 0.000 0.443 337 I N 3.567 124.111 120.570 -0.043 0.000 2.339 337 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 337 I C -0.039 176.054 176.117 -0.040 0.000 0.994 337 I CA -0.614 60.658 61.300 -0.047 0.000 1.191 337 I CB 1.970 39.938 38.000 -0.053 0.000 1.343 337 I HN 0.476 nan 8.210 nan 0.000 0.458 338 E N 5.609 125.781 120.200 -0.048 0.000 2.167 338 E HA 0.269 4.618 4.350 -0.001 0.000 0.284 338 E C -0.904 175.693 176.600 -0.005 0.000 1.016 338 E CA -0.474 55.923 56.400 -0.005 0.000 0.817 338 E CB 2.004 31.697 29.700 -0.011 0.000 1.080 338 E HN 0.280 nan 8.360 nan 0.000 0.397 339 V N 3.977 123.890 119.914 -0.002 0.000 2.284 339 V HA 0.323 4.442 4.120 -0.001 0.000 0.260 339 V C 0.542 176.607 176.094 -0.049 0.000 1.084 339 V CA -0.380 61.907 62.300 -0.022 0.000 0.894 339 V CB 0.763 32.575 31.823 -0.020 0.000 1.119 339 V HN 0.713 nan 8.190 nan 0.000 0.484 340 G N 5.063 113.841 108.800 -0.036 0.000 2.509 340 G HA2 0.600 4.560 3.960 -0.001 0.000 0.328 340 G HA3 0.600 4.560 3.960 -0.001 0.000 0.328 340 G C -2.256 172.639 174.900 -0.010 0.000 1.194 340 G CA -1.279 43.790 45.100 -0.052 0.000 0.967 340 G HN 0.453 nan 8.290 nan 0.000 0.488 341 P HA -0.015 nan 4.420 nan 0.000 0.212 341 P C 1.783 179.130 177.300 0.077 0.000 1.179 341 P CA 0.857 64.004 63.100 0.078 0.000 0.898 341 P CB 0.285 32.093 31.700 0.180 0.000 0.775 342 K N -0.096 120.367 120.400 0.105 0.000 2.519 342 K HA -0.153 4.167 4.320 -0.001 0.000 0.196 342 K C 1.249 177.881 176.600 0.053 0.000 1.041 342 K CA 1.058 57.391 56.287 0.076 0.000 0.954 342 K CB -0.724 31.827 32.500 0.085 0.000 0.774 342 K HN 0.008 nan 8.250 nan 0.000 0.480 343 D N 0.283 120.711 120.400 0.047 0.000 2.216 343 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 343 D C 1.796 178.103 176.300 0.012 0.000 0.960 343 D CA 0.658 54.673 54.000 0.025 0.000 0.861 343 D CB 0.185 40.995 40.800 0.017 0.000 0.985 343 D HN 0.315 nan 8.370 nan 0.000 0.493 344 I N -0.657 119.921 120.570 0.013 0.000 2.584 344 I HA 0.071 4.240 4.170 -0.001 0.000 0.255 344 I C 2.024 178.148 176.117 0.011 0.000 1.145 344 I CA 0.923 62.227 61.300 0.007 0.000 1.462 344 I CB -0.660 37.344 38.000 0.007 0.000 1.102 344 I HN -0.111 nan 8.210 nan 0.000 0.433 345 E N 1.612 121.823 120.200 0.019 0.000 2.118 345 E HA -0.287 4.063 4.350 -0.001 0.000 0.195 345 E C 1.322 177.930 176.600 0.014 0.000 0.992 345 E CA 1.806 58.217 56.400 0.019 0.000 0.804 345 E CB -0.166 29.549 29.700 0.026 0.000 0.741 345 E HN 0.660 nan 8.360 nan 0.000 0.458 346 N N 0.258 118.966 118.700 0.013 0.000 2.461 346 N HA -0.017 4.722 4.740 -0.001 0.000 0.188 346 N C -0.307 175.205 175.510 0.003 0.000 1.134 346 N CA 0.387 53.442 53.050 0.009 0.000 0.878 346 N CB 0.448 38.941 38.487 0.011 0.000 0.972 346 N HN 0.051 nan 8.380 nan 0.000 0.456 347 K N -1.225 119.176 120.400 0.002 0.000 3.467 347 K HA -0.170 4.149 4.320 -0.001 0.000 0.309 347 K C -0.544 176.049 176.600 -0.012 0.000 1.350 347 K CA 0.832 57.117 56.287 -0.003 0.000 0.934 347 K CB -1.765 30.734 32.500 -0.002 0.000 1.312 347 K HN 0.372 nan 8.250 nan 0.000 0.461 348 K N -0.047 120.345 120.400 -0.015 0.000 2.258 348 K HA 0.675 4.994 4.320 -0.001 0.000 0.236 348 K C -0.511 176.066 176.600 -0.038 0.000 1.008 348 K CA -1.074 55.195 56.287 -0.031 0.000 0.869 348 K CB 1.417 33.899 32.500 -0.031 0.000 1.171 348 K HN 0.015 nan 8.250 nan 0.000 0.447 349 I N -0.051 120.479 120.570 -0.066 0.000 2.656 349 I HA 0.165 4.334 4.170 -0.001 0.000 0.292 349 I C -1.141 174.903 176.117 -0.122 0.000 1.144 349 I CA -0.031 61.224 61.300 -0.074 0.000 1.038 349 I CB 2.335 40.293 38.000 -0.069 0.000 1.244 349 I HN 0.517 nan 8.210 nan 0.000 0.420 350 T N 7.472 121.967 114.554 -0.098 0.000 2.767 350 T HA 0.666 5.016 4.350 -0.001 0.000 0.284 350 T C -0.679 173.954 174.700 -0.110 0.000 0.973 350 T CA -0.537 61.492 62.100 -0.118 0.000 0.996 350 T CB 0.216 69.061 68.868 -0.039 0.000 0.927 350 T HN 0.381 nan 8.240 nan 0.000 0.456 351 L N 4.251 125.367 121.223 -0.179 0.000 2.331 351 L HA 0.734 5.073 4.340 -0.001 0.000 0.268 351 L C -0.466 176.605 176.870 0.335 0.000 1.015 351 L CA -1.097 53.741 54.840 -0.003 0.000 0.807 351 L CB 0.884 42.873 42.059 -0.116 0.000 1.293 351 L HN 0.743 nan 8.230 nan 0.000 0.451 352 F N 0.727 120.749 119.950 0.120 0.000 2.573 352 F HA 0.473 4.999 4.527 -0.001 0.000 0.316 352 F C -0.182 175.644 175.800 0.044 0.000 1.148 352 F CA -0.741 57.301 58.000 0.070 0.000 0.940 352 F CB 1.330 40.282 39.000 -0.079 0.000 1.214 352 F HN 0.381 nan 8.300 nan 0.000 0.448 353 R N 4.304 124.464 120.500 -0.567 0.000 2.408 353 R HA 0.193 4.532 4.340 -0.001 0.000 0.308 353 R C 0.904 176.717 176.300 -0.810 0.000 1.210 353 R CA -0.671 55.110 56.100 -0.533 0.000 1.115 353 R CB 0.468 30.523 30.300 -0.408 0.000 1.127 353 R HN 0.515 nan 8.270 nan 0.000 0.523 354 R N 2.110 122.222 120.500 -0.647 0.000 2.455 354 R HA -0.161 4.179 4.340 -0.001 0.000 0.211 354 R C 0.708 176.862 176.300 -0.245 0.000 1.143 354 R CA 1.502 57.355 56.100 -0.410 0.000 1.110 354 R CB -0.294 29.976 30.300 -0.050 0.000 0.819 354 R HN 0.630 nan 8.270 nan 0.000 0.485 355 D N -3.024 117.205 120.400 -0.285 0.000 2.725 355 D HA -0.059 4.580 4.640 -0.001 0.000 0.269 355 D C 1.229 177.428 176.300 -0.169 0.000 1.018 355 D CA 1.283 55.177 54.000 -0.177 0.000 0.956 355 D CB -0.675 40.026 40.800 -0.164 0.000 1.141 355 D HN 0.188 nan 8.370 nan 0.000 0.478 356 T N -2.612 111.807 114.554 -0.225 0.000 3.069 356 T HA 0.275 4.624 4.350 -0.001 0.000 0.252 356 T C 1.223 175.813 174.700 -0.184 0.000 1.053 356 T CA -0.100 61.895 62.100 -0.176 0.000 0.964 356 T CB -0.458 68.300 68.868 -0.183 0.000 1.005 356 T HN 0.120 nan 8.240 nan 0.000 0.532 357 M N 1.370 120.776 119.600 -0.324 0.000 2.612 357 M HA -0.182 4.297 4.480 -0.001 0.000 0.194 357 M C -0.156 176.099 176.300 -0.075 0.000 0.530 357 M CA 0.910 56.014 55.300 -0.327 0.000 0.548 357 M CB -1.813 30.810 32.600 0.039 0.000 2.013 357 M HN 0.772 nan 8.290 nan 0.000 0.711 358 E N 1.128 121.213 120.200 -0.192 0.000 2.197 358 E HA 0.556 4.905 4.350 -0.001 0.000 0.281 358 E C -0.414 176.190 176.600 0.006 0.000 0.995 358 E CA -0.941 55.418 56.400 -0.068 0.000 0.808 358 E CB 1.866 31.468 29.700 -0.163 0.000 1.093 358 E HN 0.285 nan 8.360 nan 0.000 0.394 359 K N 5.238 125.755 120.400 0.195 0.000 2.307 359 K HA 0.321 4.640 4.320 -0.001 0.000 0.263 359 K C -1.210 175.606 176.600 0.360 0.000 0.973 359 K CA -0.655 55.843 56.287 0.351 0.000 0.846 359 K CB 0.667 33.372 32.500 0.341 0.000 1.100 359 K HN 0.654 nan 8.250 nan 0.000 0.438 360 F N 0.387 120.366 119.950 0.049 0.000 2.618 360 F HA 0.530 5.056 4.527 -0.001 0.000 0.332 360 F C -0.420 175.391 175.800 0.020 0.000 1.061 360 F CA -1.424 56.591 58.000 0.025 0.000 0.974 360 F CB 1.374 40.378 39.000 0.008 0.000 1.310 360 F HN 0.305 nan 8.300 nan 0.000 0.491 361 Q N 0.720 120.510 119.800 -0.017 0.000 2.333 361 Q HA 0.785 5.125 4.340 -0.001 0.000 0.266 361 Q C -1.503 174.350 176.000 -0.244 0.000 1.053 361 Q CA -1.258 54.449 55.803 -0.159 0.000 0.890 361 Q CB 2.893 31.606 28.738 -0.042 0.000 1.337 361 Q HN 0.648 nan 8.270 nan 0.000 0.474 362 V N -0.102 119.688 119.914 -0.207 0.000 3.279 362 V HA 0.119 4.238 4.120 -0.001 0.000 0.281 362 V C -1.934 174.097 176.094 -0.104 0.000 1.601 362 V CA -0.836 61.366 62.300 -0.164 0.000 1.044 362 V CB 2.532 34.200 31.823 -0.257 0.000 1.205 362 V HN 0.774 nan 8.190 nan 0.000 0.464 363 D N 2.803 123.164 120.400 -0.065 0.000 2.371 363 D HA 0.111 4.750 4.640 -0.001 0.000 0.256 363 D C 0.950 177.224 176.300 -0.043 0.000 1.193 363 D CA 0.425 54.400 54.000 -0.042 0.000 0.881 363 D CB 1.654 42.440 40.800 -0.023 0.000 1.143 363 D HN 0.767 nan 8.370 nan 0.000 0.473 364 E N 1.390 121.568 120.200 -0.036 0.000 2.393 364 E HA -0.191 4.158 4.350 -0.001 0.000 0.201 364 E C 0.938 177.527 176.600 -0.018 0.000 1.025 364 E CA 0.976 57.359 56.400 -0.029 0.000 0.856 364 E CB 0.275 29.963 29.700 -0.020 0.000 0.771 364 E HN 0.489 nan 8.360 nan 0.000 0.526 365 T N -2.115 112.429 114.554 -0.015 0.000 3.081 365 T HA 0.081 4.431 4.350 -0.001 0.000 0.250 365 T C 1.398 176.094 174.700 -0.006 0.000 1.100 365 T CA -0.027 62.068 62.100 -0.008 0.000 1.038 365 T CB 0.412 69.277 68.868 -0.005 0.000 0.962 365 T HN 0.004 nan 8.240 nan 0.000 0.516 366 Q N 0.025 119.818 119.800 -0.012 0.000 2.194 366 Q HA 0.369 4.709 4.340 -0.001 0.000 0.214 366 Q C 1.543 177.538 176.000 -0.008 0.000 0.838 366 Q CA -0.229 55.570 55.803 -0.007 0.000 0.972 366 Q CB 0.396 29.128 28.738 -0.009 0.000 1.131 366 Q HN 0.372 nan 8.270 nan 0.000 0.498 367 L N 1.233 122.447 121.223 -0.014 0.000 1.957 367 L HA -0.297 4.042 4.340 -0.001 0.000 0.228 367 L C 2.236 179.122 176.870 0.026 0.000 1.086 367 L CA 2.308 57.140 54.840 -0.012 0.000 0.796 367 L CB -0.815 41.240 42.059 -0.006 0.000 0.900 367 L HN 0.256 nan 8.230 nan 0.000 0.439 368 M N -0.067 119.562 119.600 0.048 0.000 2.308 368 M HA -0.317 4.163 4.480 -0.001 0.000 0.257 368 M C 2.215 178.577 176.300 0.103 0.000 1.070 368 M CA 2.643 57.997 55.300 0.091 0.000 1.080 368 M CB -0.839 31.790 32.600 0.048 0.000 1.274 368 M HN 0.610 nan 8.290 nan 0.000 0.434 369 E N -0.867 119.368 120.200 0.059 0.000 2.070 369 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 369 E C 1.609 178.246 176.600 0.063 0.000 1.004 369 E CA 2.615 59.049 56.400 0.056 0.000 0.805 369 E CB -0.883 28.836 29.700 0.032 0.000 0.744 369 E HN 0.413 nan 8.360 nan 0.000 0.451 370 V N 0.643 120.583 119.914 0.042 0.000 2.220 370 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 370 V C 2.557 178.674 176.094 0.038 0.000 1.049 370 V CA 1.807 64.129 62.300 0.036 0.000 1.003 370 V CB -0.706 31.109 31.823 -0.013 0.000 0.634 370 V HN 0.327 nan 8.190 nan 0.000 0.444 371 V N 0.209 120.136 119.914 0.022 0.000 2.311 371 V HA -0.386 3.734 4.120 -0.001 0.000 0.256 371 V C 2.476 178.522 176.094 -0.080 0.000 1.077 371 V CA 2.646 64.915 62.300 -0.052 0.000 1.067 371 V CB -0.796 31.017 31.823 -0.016 0.000 0.659 371 V HN 0.731 nan 8.190 nan 0.000 0.451 372 E N 0.848 121.127 120.200 0.131 0.000 2.001 372 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 372 E C 2.276 178.916 176.600 0.066 0.000 1.002 372 E CA 2.120 58.643 56.400 0.206 0.000 0.819 372 E CB -0.468 29.380 29.700 0.245 0.000 0.769 372 E HN 0.502 nan 8.360 nan 0.000 0.454 373 K N -0.783 119.652 120.400 0.060 0.000 2.044 373 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 373 K C 2.175 178.781 176.600 0.011 0.000 1.049 373 K CA 2.152 58.459 56.287 0.034 0.000 0.927 373 K CB -0.469 32.055 32.500 0.040 0.000 0.713 373 K HN 0.208 nan 8.250 nan 0.000 0.443 374 T N 1.450 116.017 114.554 0.021 0.000 2.684 374 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 374 T C 1.639 176.304 174.700 -0.058 0.000 1.036 374 T CA 1.261 63.370 62.100 0.014 0.000 1.148 374 T CB -0.194 68.737 68.868 0.104 0.000 0.863 374 T HN 0.094 nan 8.240 nan 0.000 0.436 375 L N 1.703 122.863 121.223 -0.106 0.000 2.127 375 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 375 L C 2.141 178.947 176.870 -0.107 0.000 1.089 375 L CA 1.479 56.219 54.840 -0.166 0.000 0.757 375 L CB -0.750 41.119 42.059 -0.318 0.000 0.899 375 L HN 0.217 nan 8.230 nan 0.000 0.434 376 N N -0.614 118.051 118.700 -0.059 0.000 2.083 376 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 376 N C 1.668 177.147 175.510 -0.052 0.000 1.047 376 N CA 1.298 54.326 53.050 -0.037 0.000 0.845 376 N CB -0.758 37.724 38.487 -0.008 0.000 1.025 376 N HN 0.373 nan 8.380 nan 0.000 0.428 377 N N 1.953 120.625 118.700 -0.047 0.000 2.111 377 N HA -0.206 4.534 4.740 -0.001 0.000 0.197 377 N C 1.778 177.240 175.510 -0.080 0.000 1.011 377 N CA 1.124 54.140 53.050 -0.058 0.000 0.880 377 N CB -0.325 38.125 38.487 -0.061 0.000 1.031 377 N HN 0.276 nan 8.380 nan 0.000 0.444 378 I N 0.334 120.845 120.570 -0.098 0.000 2.076 378 I HA -0.332 3.837 4.170 -0.001 0.000 0.237 378 I C 2.610 178.657 176.117 -0.117 0.000 1.059 378 I CA 1.507 62.734 61.300 -0.121 0.000 1.317 378 I CB -0.362 37.555 38.000 -0.138 0.000 1.037 378 I HN 0.225 nan 8.210 nan 0.000 0.398 379 M N 1.280 120.812 119.600 -0.114 0.000 2.226 379 M HA -0.334 4.146 4.480 -0.001 0.000 0.257 379 M C 2.190 178.441 176.300 -0.081 0.000 1.070 379 M CA 2.262 57.493 55.300 -0.116 0.000 1.087 379 M CB -0.819 31.729 32.600 -0.087 0.000 1.278 379 M HN 0.221 nan 8.290 nan 0.000 0.426 380 E N -0.789 119.379 120.200 -0.053 0.000 2.169 380 E HA -0.323 4.027 4.350 -0.001 0.000 0.202 380 E C 1.798 178.381 176.600 -0.027 0.000 1.016 380 E CA 1.984 58.367 56.400 -0.029 0.000 0.817 380 E CB -0.304 29.378 29.700 -0.030 0.000 0.736 380 E HN 0.719 nan 8.360 nan 0.000 0.462 381 N N 0.561 119.230 118.700 -0.052 0.000 2.083 381 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 381 N C 2.156 177.642 175.510 -0.041 0.000 1.047 381 N CA 1.809 54.829 53.050 -0.050 0.000 0.845 381 N CB -0.407 38.035 38.487 -0.076 0.000 1.025 381 N HN 0.418 nan 8.380 nan 0.000 0.428 382 I N -0.525 119.996 120.570 -0.080 0.000 2.300 382 I HA -0.318 3.852 4.170 -0.001 0.000 0.252 382 I C 2.067 178.178 176.117 -0.012 0.000 1.119 382 I CA 1.684 62.933 61.300 -0.085 0.000 1.384 382 I CB -0.298 37.553 38.000 -0.248 0.000 1.062 382 I HN 0.219 nan 8.210 nan 0.000 0.426 383 K N 1.359 121.756 120.400 -0.006 0.000 2.057 383 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 383 K C 1.766 178.491 176.600 0.208 0.000 1.050 383 K CA 2.142 58.490 56.287 0.103 0.000 0.935 383 K CB -0.190 32.377 32.500 0.112 0.000 0.715 383 K HN 0.584 nan 8.250 nan 0.000 0.439 384 N N -0.080 118.706 118.700 0.143 0.000 2.080 384 N HA -0.090 4.649 4.740 -0.001 0.000 0.189 384 N C 1.734 177.316 175.510 0.121 0.000 1.036 384 N CA 0.687 53.834 53.050 0.160 0.000 0.846 384 N CB -0.006 38.518 38.487 0.062 0.000 1.015 384 N HN 0.073 nan 8.380 nan 0.000 0.423 385 R N 1.079 121.607 120.500 0.046 0.000 2.140 385 R HA -0.180 4.159 4.340 -0.001 0.000 0.250 385 R C 2.167 178.457 176.300 -0.016 0.000 1.150 385 R CA 1.433 57.535 56.100 0.004 0.000 0.966 385 R CB -0.898 29.394 30.300 -0.014 0.000 0.869 385 R HN 0.303 nan 8.270 nan 0.000 0.445 386 A N 0.075 122.884 122.820 -0.017 0.000 1.877 386 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 386 A C 2.076 179.541 177.584 -0.199 0.000 1.186 386 A CA 1.237 53.172 52.037 -0.171 0.000 0.620 386 A CB -0.928 17.934 19.000 -0.230 0.000 0.822 386 A HN 0.448 nan 8.150 nan 0.000 0.443 387 W N 0.108 121.368 121.300 -0.067 0.000 2.388 387 W HA -0.067 4.593 4.660 -0.001 0.000 0.294 387 W C 2.355 178.903 176.519 0.049 0.000 1.212 387 W CA 1.313 58.660 57.345 0.004 0.000 1.271 387 W CB -0.093 29.358 29.460 -0.016 0.000 1.126 387 W HN 0.457 nan 8.180 nan 0.000 0.535 388 E N 0.207 120.530 120.200 0.204 0.000 2.031 388 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 388 E C 2.116 178.714 176.600 -0.003 0.000 0.994 388 E CA 1.112 57.566 56.400 0.090 0.000 0.800 388 E CB -0.280 29.439 29.700 0.031 0.000 0.752 388 E HN 0.061 nan 8.360 nan 0.000 0.447 389 K N 0.198 120.546 120.400 -0.087 0.000 2.152 389 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 389 K C 1.963 178.407 176.600 -0.259 0.000 1.048 389 K CA 0.743 56.871 56.287 -0.265 0.000 0.933 389 K CB -0.271 32.041 32.500 -0.314 0.000 0.721 389 K HN 0.091 nan 8.250 nan 0.000 0.447 390 F N 2.534 122.334 119.950 -0.251 0.000 2.009 390 F HA -0.146 4.380 4.527 -0.001 0.000 0.293 390 F C 2.019 177.791 175.800 -0.046 0.000 1.156 390 F CA 1.546 59.439 58.000 -0.179 0.000 1.168 390 F CB -0.581 38.279 39.000 -0.233 0.000 0.981 390 F HN 0.021 nan 8.300 nan 0.000 0.475 391 E N -0.144 120.068 120.200 0.020 0.000 2.187 391 E HA -0.306 4.043 4.350 -0.001 0.000 0.199 391 E C 1.830 178.387 176.600 -0.073 0.000 1.004 391 E CA 1.560 57.931 56.400 -0.049 0.000 0.813 391 E CB -0.431 29.355 29.700 0.143 0.000 0.736 391 E HN 0.398 nan 8.360 nan 0.000 0.468 392 N N -0.518 118.144 118.700 -0.063 0.000 2.309 392 N HA -0.098 4.641 4.740 -0.001 0.000 0.182 392 N C 0.782 176.319 175.510 0.046 0.000 1.018 392 N CA 0.715 53.733 53.050 -0.052 0.000 0.876 392 N CB 0.057 38.468 38.487 -0.126 0.000 0.972 392 N HN 0.054 nan 8.380 nan 0.000 0.434 393 F N 0.322 120.180 119.950 -0.153 0.000 2.789 393 F HA 0.318 4.844 4.527 -0.001 0.000 0.300 393 F C 0.236 175.894 175.800 -0.237 0.000 1.132 393 F CA -0.349 57.548 58.000 -0.172 0.000 1.404 393 F CB -0.245 38.659 39.000 -0.159 0.000 1.114 393 F HN -0.100 nan 8.300 nan 0.000 0.584 394 I N 0.545 121.043 120.570 -0.121 0.000 2.304 394 I HA 0.154 4.323 4.170 -0.001 0.000 0.291 394 I C 0.007 176.016 176.117 -0.180 0.000 1.018 394 I CA 0.005 61.147 61.300 -0.263 0.000 1.260 394 I CB 0.948 38.657 38.000 -0.485 0.000 1.390 394 I HN -0.229 nan 8.210 nan 0.000 0.475 395 T N 7.251 121.704 114.554 -0.168 0.000 2.758 395 T HA 0.484 4.834 4.350 -0.001 0.000 0.285 395 T C -0.038 174.582 174.700 -0.133 0.000 0.981 395 T CA -0.357 61.674 62.100 -0.115 0.000 0.965 395 T CB 0.733 69.549 68.868 -0.087 0.000 0.927 395 T HN 0.244 nan 8.240 nan 0.000 0.448 396 I N 3.661 124.170 120.570 -0.101 0.000 2.317 396 I HA 0.330 4.500 4.170 -0.001 0.000 0.286 396 I C 0.125 176.243 176.117 0.001 0.000 1.119 396 I CA -0.732 60.515 61.300 -0.089 0.000 1.228 396 I CB -0.780 37.175 38.000 -0.076 0.000 1.476 396 I HN 0.327 nan 8.210 nan 0.000 0.514 397 L N 4.124 125.351 121.223 0.006 0.000 2.473 397 L HA 0.102 4.441 4.340 -0.001 0.000 0.265 397 L C 1.389 178.303 176.870 0.074 0.000 1.243 397 L CA 0.912 55.771 54.840 0.031 0.000 0.822 397 L CB 0.365 42.437 42.059 0.022 0.000 1.101 397 L HN 0.673 nan 8.230 nan 0.000 0.507 398 E N -1.425 118.810 120.200 0.059 0.000 2.539 398 E HA 0.273 4.622 4.350 -0.001 0.000 0.215 398 E C -0.783 175.846 176.600 0.049 0.000 0.965 398 E CA -0.210 56.229 56.400 0.064 0.000 1.019 398 E CB 0.300 30.029 29.700 0.047 0.000 1.059 398 E HN 0.435 nan 8.360 nan 0.000 0.496 399 D N 0.119 120.545 120.400 0.042 0.000 2.736 399 D HA 0.192 4.831 4.640 -0.001 0.000 0.223 399 D C -0.465 175.855 176.300 0.033 0.000 1.231 399 D CA -0.736 53.284 54.000 0.034 0.000 0.818 399 D CB 1.423 42.237 40.800 0.023 0.000 1.587 399 D HN 0.077 nan 8.370 nan 0.000 0.463 400 I N 0.771 121.362 120.570 0.036 0.000 3.309 400 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 400 I C 0.138 176.272 176.117 0.029 0.000 1.221 400 I CA -0.353 60.969 61.300 0.037 0.000 1.575 400 I CB -0.785 37.244 38.000 0.049 0.000 1.254 400 I HN 0.205 nan 8.210 nan 0.000 0.600 401 N N 4.059 122.772 118.700 0.021 0.000 2.406 401 N HA 0.106 4.845 4.740 -0.001 0.000 0.265 401 N C -1.148 174.371 175.510 0.015 0.000 1.203 401 N CA -1.276 51.784 53.050 0.016 0.000 0.945 401 N CB 0.994 39.488 38.487 0.011 0.000 1.165 401 N HN 0.220 nan 8.380 nan 0.000 0.485 402 P HA -0.158 nan 4.420 nan 0.000 0.215 402 P C 0.530 177.835 177.300 0.009 0.000 1.157 402 P CA 1.319 64.429 63.100 0.017 0.000 0.863 402 P CB 0.173 31.886 31.700 0.022 0.000 0.787 403 D N -0.851 119.553 120.400 0.007 0.000 2.384 403 D HA -0.144 4.496 4.640 -0.001 0.000 0.222 403 D C 2.031 178.330 176.300 -0.001 0.000 0.976 403 D CA 0.609 54.610 54.000 0.002 0.000 0.915 403 D CB -0.135 40.666 40.800 0.002 0.000 0.896 403 D HN 0.290 nan 8.370 nan 0.000 0.523 404 E N -0.472 119.727 120.200 -0.001 0.000 2.162 404 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 404 E C 2.039 178.633 176.600 -0.011 0.000 0.953 404 E CA 0.131 56.528 56.400 -0.005 0.000 0.849 404 E CB 0.161 29.860 29.700 -0.001 0.000 0.810 404 E HN 0.294 nan 8.360 nan 0.000 0.470 405 I N 2.734 123.299 120.570 -0.009 0.000 2.113 405 I HA -0.327 3.843 4.170 -0.001 0.000 0.238 405 I C 2.600 178.702 176.117 -0.025 0.000 1.070 405 I CA 1.745 63.035 61.300 -0.017 0.000 1.332 405 I CB -0.478 37.517 38.000 -0.008 0.000 1.044 405 I HN 0.086 nan 8.210 nan 0.000 0.402 406 K N 0.790 121.180 120.400 -0.016 0.000 2.152 406 K HA -0.244 4.075 4.320 -0.001 0.000 0.206 406 K C 1.857 178.441 176.600 -0.027 0.000 1.048 406 K CA 1.831 58.106 56.287 -0.021 0.000 0.933 406 K CB -0.638 31.856 32.500 -0.011 0.000 0.721 406 K HN 0.341 nan 8.250 nan 0.000 0.447 407 N N 1.804 120.490 118.700 -0.023 0.000 2.135 407 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 407 N C 1.688 177.178 175.510 -0.033 0.000 1.027 407 N CA 0.898 53.934 53.050 -0.024 0.000 0.849 407 N CB -0.036 38.442 38.487 -0.016 0.000 1.002 407 N HN 0.342 nan 8.380 nan 0.000 0.425 408 I N 0.508 121.056 120.570 -0.036 0.000 3.001 408 I HA -0.048 4.122 4.170 -0.001 0.000 0.268 408 I C 1.286 177.361 176.117 -0.069 0.000 1.267 408 I CA 0.381 61.653 61.300 -0.046 0.000 1.472 408 I CB 0.158 38.133 38.000 -0.041 0.000 1.089 408 I HN 0.126 nan 8.210 nan 0.000 0.468 409 L N -0.553 120.627 121.223 -0.071 0.000 2.554 409 L HA 0.137 4.476 4.340 -0.001 0.000 0.225 409 L C 1.134 177.944 176.870 -0.099 0.000 1.104 409 L CA 0.200 54.981 54.840 -0.098 0.000 0.866 409 L CB 0.169 42.177 42.059 -0.085 0.000 1.047 409 L HN 0.031 nan 8.230 nan 0.000 0.468 410 S N -0.321 115.336 115.700 -0.072 0.000 2.484 410 S HA 0.157 4.626 4.470 -0.001 0.000 0.242 410 S C 0.761 175.328 174.600 -0.055 0.000 1.158 410 S CA -0.218 57.944 58.200 -0.062 0.000 1.162 410 S CB 0.311 63.485 63.200 -0.043 0.000 0.850 410 S HN 0.407 nan 8.310 nan 0.000 0.477 411 E N 0.276 120.435 120.200 -0.069 0.000 2.186 411 E HA 0.096 4.446 4.350 -0.001 0.000 0.244 411 E C 1.174 177.734 176.600 -0.066 0.000 1.089 411 E CA 0.108 56.477 56.400 -0.052 0.000 1.667 411 E CB -0.102 29.576 29.700 -0.036 0.000 3.574 411 E HN 0.167 nan 8.360 nan 0.000 1.014 412 K N 0.761 121.108 120.400 -0.089 0.000 2.141 412 K HA 0.181 4.501 4.320 -0.001 0.000 0.202 412 K C 0.900 177.354 176.600 -0.244 0.000 1.045 412 K CA 0.813 57.036 56.287 -0.106 0.000 0.971 412 K CB 0.521 32.973 32.500 -0.079 0.000 0.795 412 K HN 0.068 nan 8.250 nan 0.000 0.459 413 R N -2.136 118.209 120.500 -0.258 0.000 4.061 413 R HA -0.233 4.106 4.340 -0.001 0.000 0.344 413 R C 0.507 176.514 176.300 -0.488 0.000 0.241 413 R CA 0.980 56.859 56.100 -0.369 0.000 1.129 413 R CB -1.858 28.173 30.300 -0.448 0.000 1.090 413 R HN 0.636 nan 8.270 nan 0.000 0.518 414 G N -1.060 107.331 108.800 -0.681 0.000 2.552 414 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.265 414 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.265 414 G C -0.401 174.334 174.900 -0.275 0.000 1.234 414 G CA 0.116 44.878 45.100 -0.563 0.000 0.944 414 G HN 1.227 nan 8.290 nan 0.000 0.568 415 V N 0.576 120.364 119.914 -0.210 0.000 2.630 415 V HA 0.729 4.849 4.120 -0.001 0.000 0.305 415 V C -0.300 175.681 176.094 -0.189 0.000 1.046 415 V CA -1.094 61.096 62.300 -0.183 0.000 0.934 415 V CB 1.494 33.203 31.823 -0.190 0.000 1.003 415 V HN 0.802 nan 8.190 nan 0.000 0.451 416 I N 6.611 127.090 120.570 -0.152 0.000 2.382 416 I HA 0.433 4.602 4.170 -0.001 0.000 0.285 416 I C -0.609 175.431 176.117 -0.128 0.000 1.007 416 I CA -0.688 60.533 61.300 -0.131 0.000 1.142 416 I CB 1.255 39.202 38.000 -0.088 0.000 1.289 416 I HN 0.428 nan 8.210 nan 0.000 0.453 417 L N 8.047 129.172 121.223 -0.163 0.000 2.272 417 L HA 0.585 4.925 4.340 -0.001 0.000 0.289 417 L C -0.026 176.828 176.870 -0.027 0.000 1.032 417 L CA -0.470 54.277 54.840 -0.156 0.000 0.810 417 L CB 1.585 43.412 42.059 -0.387 0.000 1.205 417 L HN 0.400 nan 8.230 nan 0.000 0.422 418 V N 3.107 123.063 119.914 0.071 0.000 2.823 418 V HA 0.780 4.899 4.120 -0.001 0.000 0.312 418 V C -2.567 173.655 176.094 0.213 0.000 1.072 418 V CA -2.337 60.038 62.300 0.125 0.000 0.937 418 V CB 1.722 33.583 31.823 0.064 0.000 1.013 418 V HN 0.641 nan 8.190 nan 0.000 0.430 419 P HA -0.058 nan 4.420 nan 0.000 0.266 419 P C -0.914 176.476 177.300 0.150 0.000 1.180 419 P CA 0.429 63.603 63.100 0.123 0.000 0.765 419 P CB 0.223 31.955 31.700 0.054 0.000 0.806 420 F N 3.689 123.600 119.950 -0.065 0.000 2.410 420 F HA 0.499 5.025 4.527 -0.001 0.000 0.349 420 F C -0.059 175.723 175.800 -0.030 0.000 1.117 420 F CA -1.070 56.889 58.000 -0.067 0.000 1.104 420 F CB 0.768 39.720 39.000 -0.079 0.000 1.122 420 F HN 0.183 nan 8.300 nan 0.000 0.483 421 K N 5.902 126.217 120.400 -0.141 0.000 2.687 421 K HA 0.076 4.395 4.320 -0.001 0.000 0.249 421 K C 0.761 177.326 176.600 -0.058 0.000 0.994 421 K CA -0.386 55.712 56.287 -0.314 0.000 0.913 421 K CB 1.458 33.897 32.500 -0.101 0.000 1.202 421 K HN 0.855 nan 8.250 nan 0.000 0.460 422 E N 3.011 123.108 120.200 -0.172 0.000 2.164 422 E HA -0.375 3.975 4.350 -0.001 0.000 0.206 422 E C 1.058 177.788 176.600 0.218 0.000 1.032 422 E CA 2.088 58.632 56.400 0.241 0.000 0.832 422 E CB 0.203 29.965 29.700 0.103 0.000 0.742 422 E HN 0.749 nan 8.360 nan 0.000 0.460 423 E N 0.039 120.291 120.200 0.086 0.000 2.365 423 E HA -0.271 4.078 4.350 -0.001 0.000 0.252 423 E C 1.156 177.828 176.600 0.119 0.000 1.017 423 E CA 2.770 59.215 56.400 0.076 0.000 1.051 423 E CB -0.434 29.289 29.700 0.038 0.000 0.978 423 E HN 0.450 nan 8.360 nan 0.000 0.523 424 I N -1.335 119.325 120.570 0.150 0.000 3.626 424 I HA 0.177 4.347 4.170 -0.001 0.000 0.345 424 I C -0.238 176.043 176.117 0.273 0.000 1.502 424 I CA -0.259 61.136 61.300 0.157 0.000 1.135 424 I CB -0.194 37.871 38.000 0.108 0.000 1.456 424 I HN 0.202 nan 8.210 nan 0.000 0.460 425 Y N 3.247 123.656 120.300 0.181 0.000 2.888 425 Y HA 0.489 5.038 4.550 -0.001 0.000 0.341 425 Y C -0.558 175.532 175.900 0.317 0.000 1.241 425 Y CA -0.904 57.368 58.100 0.286 0.000 1.440 425 Y CB -0.031 38.652 38.460 0.373 0.000 1.517 425 Y HN 0.503 nan 8.280 nan 0.000 0.518 426 N N 0.028 118.860 118.700 0.220 0.000 3.038 426 N HA 0.133 4.872 4.740 -0.001 0.000 0.307 426 N C 0.267 175.386 175.510 -0.651 0.000 1.441 426 N CA -0.925 51.983 53.050 -0.237 0.000 0.772 426 N CB 0.337 38.721 38.487 -0.172 0.000 1.651 426 N HN 0.316 nan 8.380 nan 0.000 0.593 427 E N -0.411 119.116 120.200 -1.122 0.000 2.338 427 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 427 E C 1.094 177.487 176.600 -0.345 0.000 1.007 427 E CA 0.743 56.549 56.400 -0.990 0.000 0.849 427 E CB 0.129 29.227 29.700 -1.002 0.000 0.774 427 E HN 0.679 nan 8.360 nan 0.000 0.506 428 E N 0.271 120.334 120.200 -0.229 0.000 2.051 428 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 428 E C 2.116 178.701 176.600 -0.024 0.000 0.991 428 E CA 1.094 57.436 56.400 -0.097 0.000 0.799 428 E CB -0.171 29.491 29.700 -0.065 0.000 0.748 428 E HN 0.287 nan 8.360 nan 0.000 0.449 429 L N 1.684 122.921 121.223 0.024 0.000 2.082 429 L HA -0.317 4.022 4.340 -0.001 0.000 0.223 429 L C 1.937 178.865 176.870 0.097 0.000 1.086 429 L CA 2.307 57.206 54.840 0.097 0.000 0.793 429 L CB -0.508 41.675 42.059 0.205 0.000 0.896 429 L HN 0.233 nan 8.230 nan 0.000 0.441 430 E N -0.838 119.430 120.200 0.113 0.000 2.028 430 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 430 E C 1.938 178.572 176.600 0.056 0.000 0.988 430 E CA 1.159 57.628 56.400 0.115 0.000 0.799 430 E CB -0.164 29.637 29.700 0.169 0.000 0.755 430 E HN 0.619 nan 8.360 nan 0.000 0.447 431 E N 0.187 120.400 120.200 0.021 0.000 2.533 431 E HA -0.172 4.177 4.350 -0.001 0.000 0.201 431 E C 1.354 177.959 176.600 0.009 0.000 1.097 431 E CA 0.470 56.874 56.400 0.007 0.000 0.887 431 E CB 0.269 29.958 29.700 -0.018 0.000 0.855 431 E HN -0.105 nan 8.360 nan 0.000 0.540 432 K N -0.582 119.831 120.400 0.021 0.000 2.267 432 K HA -0.015 4.305 4.320 -0.001 0.000 0.213 432 K C 1.784 178.399 176.600 0.024 0.000 1.060 432 K CA 1.065 57.364 56.287 0.021 0.000 0.935 432 K CB -0.222 32.294 32.500 0.028 0.000 1.096 432 K HN 0.068 nan 8.250 nan 0.000 0.468 433 V N -0.168 119.767 119.914 0.035 0.000 2.970 433 V HA 0.083 4.202 4.120 -0.001 0.000 0.260 433 V C -0.366 175.740 176.094 0.021 0.000 1.100 433 V CA 1.116 63.433 62.300 0.028 0.000 1.122 433 V CB -0.942 30.903 31.823 0.036 0.000 0.721 433 V HN 0.502 nan 8.190 nan 0.000 0.483 434 E N -0.334 119.883 120.200 0.028 0.000 2.271 434 E HA -0.240 4.109 4.350 -0.001 0.000 0.223 434 E C 0.515 177.127 176.600 0.020 0.000 1.223 434 E CA 0.333 56.747 56.400 0.023 0.000 0.704 434 E CB -1.692 28.015 29.700 0.011 0.000 1.194 434 E HN 0.952 nan 8.360 nan 0.000 0.375 435 A N -0.148 122.693 122.820 0.035 0.000 2.446 435 A HA 0.759 5.078 4.320 -0.001 0.000 0.199 435 A C 0.113 177.730 177.584 0.054 0.000 1.677 435 A CA 0.401 52.454 52.037 0.026 0.000 1.600 435 A CB 1.626 20.634 19.000 0.012 0.000 1.583 435 A HN 0.167 nan 8.150 nan 0.000 0.551 436 T N 1.281 115.878 114.554 0.072 0.000 4.374 436 T HA 0.256 4.605 4.350 -0.001 0.000 0.374 436 T C -1.353 173.411 174.700 0.107 0.000 0.869 436 T CA -0.592 61.573 62.100 0.109 0.000 0.976 436 T CB 0.185 69.103 68.868 0.083 0.000 1.201 436 T HN 0.438 nan 8.240 nan 0.000 0.452 437 I N 4.552 125.226 120.570 0.173 0.000 2.671 437 I HA 0.049 4.218 4.170 -0.001 0.000 0.285 437 I C 1.687 177.836 176.117 0.054 0.000 1.148 437 I CA 0.118 61.502 61.300 0.140 0.000 1.386 437 I CB -0.177 37.996 38.000 0.288 0.000 1.406 437 I HN 0.739 nan 8.210 nan 0.000 0.540 438 L N 5.786 127.018 121.223 0.014 0.000 2.465 438 L HA 0.047 4.386 4.340 -0.001 0.000 0.224 438 L C 1.334 178.185 176.870 -0.031 0.000 1.145 438 L CA 0.859 55.699 54.840 -0.000 0.000 0.834 438 L CB -0.325 41.731 42.059 -0.004 0.000 0.944 438 L HN 1.015 nan 8.230 nan 0.000 0.451 439 G N -0.283 108.487 108.800 -0.051 0.000 2.384 439 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.204 439 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.204 439 G C -0.783 174.015 174.900 -0.171 0.000 1.237 439 G CA -0.783 44.278 45.100 -0.065 0.000 1.060 439 G HN 0.145 nan 8.290 nan 0.000 0.514 440 E N -0.038 120.053 120.200 -0.181 0.000 2.331 440 E HA 0.561 4.911 4.350 -0.001 0.000 0.272 440 E C -0.011 176.488 176.600 -0.169 0.000 1.036 440 E CA 0.366 56.569 56.400 -0.327 0.000 0.864 440 E CB 1.674 31.140 29.700 -0.389 0.000 1.035 440 E HN 0.683 nan 8.360 nan 0.000 0.408 441 T N 1.613 116.099 114.554 -0.114 0.000 2.885 441 T HA 0.286 4.636 4.350 -0.001 0.000 0.322 441 T C -2.014 172.781 174.700 0.158 0.000 1.387 441 T CA -0.969 61.139 62.100 0.014 0.000 1.041 441 T CB 1.232 70.108 68.868 0.014 0.000 1.287 441 T HN 0.400 nan 8.240 nan 0.000 0.491 442 E N 2.440 122.761 120.200 0.201 0.000 2.176 442 E HA 0.551 4.900 4.350 -0.001 0.000 0.267 442 E C -1.687 175.165 176.600 0.420 0.000 0.893 442 E CA -0.770 55.812 56.400 0.304 0.000 0.761 442 E CB 1.278 31.073 29.700 0.159 0.000 1.133 442 E HN 0.534 nan 8.360 nan 0.000 0.409 443 Y N 3.046 123.612 120.300 0.443 0.000 2.609 443 Y HA 0.266 4.816 4.550 -0.001 0.000 0.350 443 Y C -1.061 174.989 175.900 0.250 0.000 1.050 443 Y CA -1.040 57.172 58.100 0.186 0.000 1.290 443 Y CB 0.519 38.865 38.460 -0.191 0.000 1.094 443 Y HN 0.471 nan 8.280 nan 0.000 0.583 444 K N 3.323 123.713 120.400 -0.016 0.000 4.672 444 K HA -0.104 4.216 4.320 -0.001 0.000 0.423 444 K C 0.515 177.158 176.600 0.072 0.000 1.135 444 K CA 0.840 57.096 56.287 -0.051 0.000 1.181 444 K CB -1.568 30.844 32.500 -0.147 0.000 1.617 444 K HN 1.197 nan 8.250 nan 0.000 0.416 445 G N 1.224 110.052 108.800 0.046 0.000 3.185 445 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.242 445 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.242 445 G C -0.010 174.896 174.900 0.010 0.000 1.754 445 G CA 0.265 45.379 45.100 0.023 0.000 1.225 445 G HN 0.647 nan 8.290 nan 0.000 0.539 446 N N 1.126 119.792 118.700 -0.058 0.000 2.514 446 N HA 0.662 5.402 4.740 -0.001 0.000 0.299 446 N C -0.516 174.892 175.510 -0.169 0.000 1.292 446 N CA -0.377 52.600 53.050 -0.123 0.000 0.963 446 N CB 0.352 38.727 38.487 -0.186 0.000 1.124 446 N HN 0.611 nan 8.380 nan 0.000 0.580 447 K N -0.984 119.334 120.400 -0.136 0.000 2.138 447 K HA 0.440 4.760 4.320 -0.001 0.000 0.263 447 K C -1.143 175.406 176.600 -0.084 0.000 0.965 447 K CA -0.329 55.956 56.287 -0.003 0.000 0.868 447 K CB 0.596 33.191 32.500 0.157 0.000 1.083 447 K HN 0.466 nan 8.250 nan 0.000 0.443 448 Y N 0.284 120.625 120.300 0.070 0.000 2.693 448 Y HA 0.568 5.117 4.550 -0.001 0.000 0.331 448 Y C 0.098 175.943 175.900 -0.090 0.000 1.092 448 Y CA -1.387 56.742 58.100 0.048 0.000 1.131 448 Y CB 0.837 39.312 38.460 0.025 0.000 1.318 448 Y HN 0.262 nan 8.280 nan 0.000 0.510 449 I N 1.212 121.826 120.570 0.073 0.000 2.437 449 I HA 0.608 4.777 4.170 -0.001 0.000 0.298 449 I C -0.494 175.572 176.117 -0.084 0.000 0.984 449 I CA -1.089 60.125 61.300 -0.142 0.000 1.214 449 I CB 1.617 39.491 38.000 -0.210 0.000 1.365 449 I HN 0.725 nan 8.210 nan 0.000 0.469 450 A N 7.990 130.742 122.820 -0.114 0.000 2.273 450 A HA 0.681 5.001 4.320 -0.001 0.000 0.320 450 A C -0.506 177.042 177.584 -0.061 0.000 1.358 450 A CA -0.408 51.574 52.037 -0.092 0.000 0.910 450 A CB 0.017 18.963 19.000 -0.090 0.000 1.159 450 A HN 0.607 nan 8.150 nan 0.000 0.526 451 I N 1.828 122.365 120.570 -0.055 0.000 2.460 451 I HA 0.764 4.933 4.170 -0.001 0.000 0.298 451 I C 0.440 176.526 176.117 -0.051 0.000 0.989 451 I CA -0.252 61.031 61.300 -0.027 0.000 1.173 451 I CB 1.904 39.895 38.000 -0.014 0.000 1.338 451 I HN 0.756 nan 8.210 nan 0.000 0.456 452 A N 4.325 127.122 122.820 -0.038 0.000 2.522 452 A HA 0.576 4.895 4.320 -0.001 0.000 0.291 452 A C -1.605 175.946 177.584 -0.057 0.000 1.039 452 A CA -0.808 51.189 52.037 -0.067 0.000 0.643 452 A CB 1.243 20.198 19.000 -0.076 0.000 1.310 452 A HN 0.509 nan 8.150 nan 0.000 0.436 453 K N 1.114 121.457 120.400 -0.096 0.000 2.234 453 K HA 0.626 4.946 4.320 -0.001 0.000 0.282 453 K C 0.307 176.835 176.600 -0.121 0.000 1.039 453 K CA 0.774 56.997 56.287 -0.107 0.000 0.928 453 K CB 0.974 33.383 32.500 -0.151 0.000 1.039 453 K HN 0.992 nan 8.250 nan 0.000 0.470 454 T N 0.685 115.188 114.554 -0.085 0.000 2.950 454 T HA 0.463 4.812 4.350 -0.001 0.000 0.288 454 T C -0.351 174.302 174.700 -0.078 0.000 1.035 454 T CA -0.546 61.521 62.100 -0.055 0.000 1.028 454 T CB 0.518 69.407 68.868 0.035 0.000 1.109 454 T HN 0.288 nan 8.240 nan 0.000 0.514 455 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 455 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 455 Y CA 0.000 58.082 58.100 -0.029 0.000 1.940 455 Y CB 0.000 38.397 38.460 -0.105 0.000 1.050 455 Y HN 0.000 nan 8.280 nan 0.000 0.758