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 1n7z_1_A DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKXLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDXWTHXX GTVKVLPSXL DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGXcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS XTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLXRHS DATA SEQUENCE GEXIYXENRP PIIXAXDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.173 176.117 0.094 0.000 1.063 7 I CA 0.000 61.379 61.300 0.131 0.000 1.566 7 I CB 0.000 38.066 38.000 0.110 0.000 1.214 8 Y N 2.091 122.392 120.300 0.001 0.000 2.594 8 Y HA 0.512 5.083 4.550 0.035 0.000 0.342 8 Y C 0.061 175.962 175.900 0.001 0.000 1.010 8 Y CA -0.472 57.628 58.100 0.000 0.000 1.270 8 Y CB 0.757 39.217 38.460 -0.001 0.000 1.125 8 Y HN 0.166 nan 8.280 nan 0.000 0.513 9 R N 2.642 123.184 120.500 0.069 0.000 2.235 9 R HA 0.662 5.023 4.340 0.035 0.000 0.338 9 R C -0.287 176.040 176.300 0.044 0.000 1.087 9 R CA -0.336 55.794 56.100 0.050 0.000 0.948 9 R CB 0.466 30.777 30.300 0.018 0.000 1.099 9 R HN 0.612 nan 8.270 nan 0.000 0.483 10 A N 3.988 126.842 122.820 0.056 0.000 2.356 10 A HA 0.814 5.156 4.320 0.035 0.000 0.323 10 A C -0.240 177.364 177.584 0.032 0.000 1.119 10 A CA -0.888 51.173 52.037 0.040 0.000 0.790 10 A CB 0.980 20.008 19.000 0.046 0.000 1.273 10 A HN 0.801 nan 8.150 nan 0.000 0.452 11 I N -1.204 119.379 120.570 0.022 0.000 2.994 11 I HA 0.796 4.987 4.170 0.035 0.000 0.306 11 I C -0.729 175.400 176.117 0.020 0.000 1.195 11 I CA -1.284 60.035 61.300 0.030 0.000 1.001 11 I CB 2.229 40.251 38.000 0.036 0.000 1.244 11 I HN 0.524 nan 8.210 nan 0.000 0.437 12 V N 0.415 120.360 119.914 0.052 0.000 2.427 12 V HA 0.709 4.850 4.120 0.035 0.000 0.286 12 V C 0.524 176.685 176.094 0.112 0.000 1.034 12 V CA -0.061 62.277 62.300 0.063 0.000 0.893 12 V CB 0.813 32.753 31.823 0.195 0.000 0.982 12 V HN 0.989 nan 8.190 nan 0.000 0.452 13 T N 1.054 115.674 114.554 0.110 0.000 2.816 13 T HA 0.288 4.659 4.350 0.035 0.000 0.282 13 T C 1.443 176.254 174.700 0.185 0.000 0.993 13 T CA 0.181 62.356 62.100 0.126 0.000 0.994 13 T CB 1.214 70.142 68.868 0.100 0.000 1.025 13 T HN 1.336 nan 8.240 nan 0.000 0.529 14 S N 0.320 116.110 115.700 0.149 0.000 2.442 14 S HA -0.129 4.362 4.470 0.035 0.000 0.236 14 S C 1.670 176.380 174.600 0.185 0.000 1.007 14 S CA 0.618 58.907 58.200 0.148 0.000 0.965 14 S CB -0.628 62.640 63.200 0.114 0.000 0.773 14 S HN 0.771 nan 8.310 nan 0.000 0.504 15 K N 0.232 120.767 120.400 0.224 0.000 2.283 15 K HA 0.089 4.430 4.320 0.035 0.000 0.202 15 K C 1.647 178.483 176.600 0.393 0.000 1.048 15 K CA 1.129 57.611 56.287 0.325 0.000 0.948 15 K CB -0.338 32.345 32.500 0.305 0.000 0.742 15 K HN 0.545 nan 8.250 nan 0.000 0.458 16 F N 1.596 121.633 119.950 0.146 0.000 2.234 16 F HA -0.170 4.379 4.527 0.037 0.000 0.299 16 F C 2.077 177.945 175.800 0.113 0.000 1.087 16 F CA 0.829 58.907 58.000 0.130 0.000 1.340 16 F CB 0.235 39.296 39.000 0.101 0.000 1.031 16 F HN -0.058 nan 8.300 nan 0.000 0.500 17 R N -0.507 120.065 120.500 0.120 0.000 2.075 17 R HA -0.113 4.248 4.340 0.035 0.000 0.232 17 R C 1.999 178.279 176.300 -0.032 0.000 1.126 17 R CA 1.896 58.000 56.100 0.007 0.000 0.963 17 R CB -0.806 29.535 30.300 0.068 0.000 0.858 17 R HN 0.177 nan 8.270 nan 0.000 0.435 18 T N 0.634 115.163 114.554 -0.040 0.000 2.821 18 T HA -0.149 4.222 4.350 0.035 0.000 0.267 18 T C 1.610 176.137 174.700 -0.289 0.000 1.046 18 T CA 1.481 63.432 62.100 -0.249 0.000 1.139 18 T CB -0.099 68.492 68.868 -0.462 0.000 0.871 18 T HN 0.271 nan 8.240 nan 0.000 0.454 19 E N 1.561 121.751 120.200 -0.016 0.000 2.051 19 E HA -0.041 4.330 4.350 0.035 0.000 0.192 19 E C 0.916 177.502 176.600 -0.023 0.000 0.991 19 E CA 1.126 57.609 56.400 0.138 0.000 0.799 19 E CB -0.051 29.893 29.700 0.408 0.000 0.748 19 E HN 0.424 nan 8.360 nan 0.000 0.449 23 N N -0.533 118.157 118.700 -0.016 0.000 2.069 23 N HA -0.184 4.577 4.740 0.035 0.000 0.191 23 N C 1.652 177.174 175.510 0.019 0.000 1.031 23 N CA 1.829 54.891 53.050 0.020 0.000 0.852 23 N CB -0.166 38.354 38.487 0.055 0.000 1.018 23 N HN 0.364 nan 8.380 nan 0.000 0.423 24 F N 1.078 120.964 119.950 -0.106 0.000 2.095 24 F HA -0.269 4.276 4.527 0.031 0.000 0.298 24 F C 2.364 178.133 175.800 -0.050 0.000 1.104 24 F CA 1.320 59.314 58.000 -0.010 0.000 1.232 24 F CB -0.504 38.557 39.000 0.101 0.000 0.987 24 F HN 0.043 nan 8.300 nan 0.000 0.475 25 Y N 1.657 121.855 120.300 -0.170 0.000 2.097 25 Y HA -0.277 4.293 4.550 0.034 0.000 0.282 25 Y C 2.263 177.880 175.900 -0.472 0.000 1.152 25 Y CA 2.295 60.120 58.100 -0.458 0.000 1.136 25 Y CB -0.989 36.925 38.460 -0.909 0.000 0.975 25 Y HN 0.070 nan 8.280 nan 0.000 0.498 26 N N -0.085 118.382 118.700 -0.387 0.000 2.520 26 N HA -0.114 4.647 4.740 0.035 0.000 0.185 26 N C 1.912 177.230 175.510 -0.321 0.000 1.068 26 N CA 1.131 53.950 53.050 -0.385 0.000 0.911 26 N CB -0.406 37.973 38.487 -0.180 0.000 0.961 26 N HN 0.564 nan 8.380 nan 0.000 0.446 27 S N -0.022 115.491 115.700 -0.312 0.000 2.461 27 S HA 0.061 4.552 4.470 0.035 0.000 0.228 27 S C 0.914 175.341 174.600 -0.290 0.000 1.005 27 S CA -0.097 57.953 58.200 -0.250 0.000 0.942 27 S CB -0.223 62.851 63.200 -0.209 0.000 0.776 27 S HN 0.142 nan 8.310 nan 0.000 0.514 28 I N 2.792 123.118 120.570 -0.407 0.000 2.587 28 I HA 0.511 4.702 4.170 0.035 0.000 0.284 28 I C 1.072 177.019 176.117 -0.283 0.000 1.134 28 I CA 0.503 61.587 61.300 -0.359 0.000 1.410 28 I CB 0.194 37.932 38.000 -0.437 0.000 1.392 28 I HN 0.518 nan 8.210 nan 0.000 0.545 29 G N 3.831 112.514 108.800 -0.196 0.000 2.344 29 G HA2 0.191 4.172 3.960 0.035 0.000 0.282 29 G HA3 0.191 4.172 3.960 0.035 0.000 0.282 29 G C -1.553 173.293 174.900 -0.090 0.000 1.281 29 G CA -0.667 44.344 45.100 -0.147 0.000 0.877 29 G HN 0.423 nan 8.290 nan 0.000 0.494 30 S N -0.472 115.190 115.700 -0.064 0.000 2.475 30 S HA 0.903 5.394 4.470 0.035 0.000 0.298 30 S C 0.364 174.948 174.600 -0.027 0.000 1.119 30 S CA 0.386 58.568 58.200 -0.030 0.000 1.085 30 S CB 1.153 64.344 63.200 -0.016 0.000 1.028 30 S HN 2.263 nan 8.310 nan 0.000 0.489 31 G N 2.970 111.763 108.800 -0.013 0.000 2.326 31 G HA2 0.161 4.142 3.960 0.035 0.000 0.413 31 G HA3 0.161 4.142 3.960 0.035 0.000 0.413 31 G C -2.791 172.106 174.900 -0.005 0.000 1.444 31 G CA -0.782 44.312 45.100 -0.011 0.000 1.002 31 G HN 0.390 nan 8.290 nan 0.000 0.649 32 P HA 0.036 nan 4.420 nan 0.000 0.221 32 P C 0.676 177.977 177.300 0.001 0.000 1.150 32 P CA 1.856 64.958 63.100 0.004 0.000 0.800 32 P CB 0.021 31.724 31.700 0.005 0.000 0.787 33 D N -1.780 118.616 120.400 -0.006 0.000 2.388 33 D HA 0.122 4.783 4.640 0.035 0.000 0.221 33 D C 0.581 176.867 176.300 -0.024 0.000 1.133 33 D CA -0.156 53.839 54.000 -0.009 0.000 0.831 33 D CB 0.111 40.906 40.800 -0.007 0.000 0.962 33 D HN -0.046 nan 8.370 nan 0.000 0.502 34 K N 0.099 120.480 120.400 -0.031 0.000 2.395 34 K HA 0.478 4.819 4.320 0.035 0.000 0.245 34 K C -0.687 175.884 176.600 -0.048 0.000 1.017 34 K CA -0.771 55.481 56.287 -0.059 0.000 0.852 34 K CB 1.505 33.962 32.500 -0.073 0.000 1.311 34 K HN -0.037 nan 8.250 nan 0.000 0.452 35 N N 0.239 118.890 118.700 -0.082 0.000 2.272 35 N HA 0.370 5.131 4.740 0.035 0.000 0.305 35 N C -1.042 174.423 175.510 -0.075 0.000 1.103 35 N CA -0.419 52.596 53.050 -0.057 0.000 0.791 35 N CB 2.003 40.446 38.487 -0.073 0.000 1.356 35 N HN 0.292 nan 8.380 nan 0.000 0.486 36 T N 1.450 115.998 114.554 -0.009 0.000 2.859 36 T HA 0.622 4.993 4.350 0.035 0.000 0.281 36 T C 0.214 174.913 174.700 -0.003 0.000 1.005 36 T CA -0.343 61.739 62.100 -0.029 0.000 1.025 36 T CB 0.805 69.734 68.868 0.102 0.000 0.977 36 T HN 0.255 nan 8.240 nan 0.000 0.458 37 I N 2.788 123.272 120.570 -0.144 0.000 2.545 37 I HA 0.533 4.724 4.170 0.035 0.000 0.292 37 I C -1.205 174.797 176.117 -0.192 0.000 1.040 37 I CA -0.808 60.484 61.300 -0.013 0.000 1.068 37 I CB 1.765 39.796 38.000 0.052 0.000 1.251 37 I HN 0.504 nan 8.210 nan 0.000 0.424 38 F N 5.656 125.668 119.950 0.104 0.000 2.551 38 F HA 0.559 5.106 4.527 0.034 0.000 0.316 38 F C -0.184 175.659 175.800 0.072 0.000 1.089 38 F CA -0.701 57.347 58.000 0.079 0.000 0.915 38 F CB 2.183 41.200 39.000 0.029 0.000 1.186 38 F HN 0.242 nan 8.300 nan 0.000 0.456 39 I N 2.894 123.613 120.570 0.248 0.000 2.354 39 I HA 0.475 4.666 4.170 0.035 0.000 0.292 39 I C -0.351 175.847 176.117 0.135 0.000 0.989 39 I CA -0.106 61.287 61.300 0.155 0.000 1.188 39 I CB 1.062 39.128 38.000 0.111 0.000 1.342 39 I HN 0.738 nan 8.210 nan 0.000 0.457 40 T N 4.261 118.839 114.554 0.039 0.000 2.945 40 T HA 0.684 5.055 4.350 0.035 0.000 0.286 40 T C -0.624 174.055 174.700 -0.035 0.000 1.025 40 T CA -0.576 61.453 62.100 -0.118 0.000 1.039 40 T CB 1.552 70.251 68.868 -0.282 0.000 1.068 40 T HN 0.448 nan 8.240 nan 0.000 0.497 41 F N -1.122 118.730 119.950 -0.163 0.000 2.578 41 F HA 0.935 5.486 4.527 0.040 0.000 0.311 41 F C -0.080 175.648 175.800 -0.119 0.000 1.094 41 F CA -0.795 57.093 58.000 -0.186 0.000 0.923 41 F CB 1.546 40.255 39.000 -0.485 0.000 1.230 41 F HN 1.066 nan 8.300 nan 0.000 0.450 42 G N 1.338 110.238 108.800 0.165 0.000 2.490 42 G HA2 0.522 4.503 3.960 0.035 0.000 0.308 42 G HA3 0.522 4.503 3.960 0.035 0.000 0.308 42 G C -1.131 173.853 174.900 0.141 0.000 1.286 42 G CA -0.711 44.453 45.100 0.106 0.000 0.825 42 G HN 1.237 nan 8.290 nan 0.000 0.479 43 R N -1.332 119.227 120.500 0.097 0.000 2.168 43 R HA -0.155 4.206 4.340 0.035 0.000 0.364 43 R C 0.926 177.201 176.300 -0.042 0.000 1.103 43 R CA 1.354 57.452 56.100 -0.003 0.000 0.832 43 R CB -1.481 28.634 30.300 -0.307 0.000 2.561 43 R HN 1.439 nan 8.270 nan 0.000 0.484 44 S N 1.723 117.436 115.700 0.022 0.000 2.486 44 S HA -0.009 4.482 4.470 0.035 0.000 0.220 44 S C 0.658 175.220 174.600 -0.064 0.000 1.011 44 S CA 0.300 58.499 58.200 -0.001 0.000 0.921 44 S CB 0.145 63.373 63.200 0.045 0.000 0.785 44 S HN 0.661 nan 8.310 nan 0.000 0.517 45 E N 3.306 123.470 120.200 -0.061 0.000 2.366 45 E HA 0.179 4.550 4.350 0.035 0.000 0.266 45 E C -2.597 173.867 176.600 -0.228 0.000 1.015 45 E CA -2.154 54.194 56.400 -0.086 0.000 0.906 45 E CB 0.415 30.115 29.700 -0.001 0.000 0.979 45 E HN 0.155 nan 8.360 nan 0.000 0.443 46 P HA -0.098 nan 4.420 nan 0.000 0.268 46 P C -0.396 176.814 177.300 -0.150 0.000 1.208 46 P CA 0.204 63.203 63.100 -0.169 0.000 0.777 46 P CB 0.362 32.015 31.700 -0.077 0.000 0.875 47 W N 0.716 122.004 121.300 -0.021 0.000 2.409 47 W HA 0.009 4.680 4.660 0.019 0.000 0.299 47 W C 0.781 177.313 176.519 0.021 0.000 1.203 47 W CA 0.838 58.207 57.345 0.039 0.000 1.298 47 W CB 0.169 29.737 29.460 0.179 0.000 1.127 47 W HN 0.286 nan 8.180 nan 0.000 0.528 48 S N -2.349 113.451 115.700 0.167 0.000 2.683 48 S HA -0.020 4.471 4.470 0.035 0.000 0.264 48 S C 0.704 175.273 174.600 -0.052 0.000 1.066 48 S CA -0.121 58.119 58.200 0.066 0.000 0.846 48 S CB 0.243 63.512 63.200 0.115 0.000 1.114 48 S HN -0.025 nan 8.310 nan 0.000 0.476 49 S N 1.374 117.047 115.700 -0.044 0.000 2.423 49 S HA -0.137 4.354 4.470 0.035 0.000 0.231 49 S C 1.017 175.539 174.600 -0.130 0.000 1.014 49 S CA 1.701 59.858 58.200 -0.072 0.000 0.965 49 S CB -0.975 62.206 63.200 -0.033 0.000 0.785 49 S HN 0.795 nan 8.310 nan 0.000 0.495 50 N N 0.866 119.473 118.700 -0.156 0.000 2.461 50 N HA -0.000 4.761 4.740 0.035 0.000 0.188 50 N C 1.595 176.783 175.510 -0.537 0.000 1.134 50 N CA 0.442 53.379 53.050 -0.189 0.000 0.878 50 N CB -0.325 38.145 38.487 -0.028 0.000 0.972 50 N HN 0.619 nan 8.380 nan 0.000 0.456 51 E N 1.466 121.176 120.200 -0.817 0.000 2.253 51 E HA -0.288 4.083 4.350 0.035 0.000 0.202 51 E C 0.952 177.131 176.600 -0.702 0.000 1.014 51 E CA 1.500 57.113 56.400 -1.312 0.000 0.823 51 E CB -0.140 29.254 29.700 -0.509 0.000 0.736 51 E HN 0.672 nan 8.360 nan 0.000 0.478 52 N N -0.317 118.176 118.700 -0.344 0.000 2.409 52 N HA -0.003 4.758 4.740 0.035 0.000 0.174 52 N C -0.200 175.270 175.510 -0.067 0.000 1.037 52 N CA -0.240 52.724 53.050 -0.144 0.000 0.898 52 N CB 0.240 38.670 38.487 -0.095 0.000 1.010 52 N HN 0.117 nan 8.380 nan 0.000 0.445 53 E N 1.449 121.606 120.200 -0.071 0.000 2.508 53 E HA -0.044 4.327 4.350 0.035 0.000 0.266 53 E C -0.403 176.241 176.600 0.075 0.000 1.010 53 E CA -0.056 56.350 56.400 0.011 0.000 0.955 53 E CB 1.214 30.931 29.700 0.028 0.000 0.946 53 E HN -0.102 nan 8.360 nan 0.000 0.454 54 V N 2.887 122.836 119.914 0.058 0.000 2.655 54 V HA 0.273 4.414 4.120 0.035 0.000 0.300 54 V C 1.162 177.300 176.094 0.074 0.000 1.044 54 V CA 1.541 63.877 62.300 0.061 0.000 1.095 54 V CB 0.304 32.148 31.823 0.036 0.000 0.952 54 V HN 0.946 nan 8.190 nan 0.000 0.485 55 G N 5.017 113.858 108.800 0.068 0.000 2.159 55 G HA2 -0.293 3.688 3.960 0.035 0.000 0.256 55 G HA3 -0.293 3.688 3.960 0.035 0.000 0.256 55 G C 0.018 174.942 174.900 0.041 0.000 0.977 55 G CA 0.287 45.409 45.100 0.037 0.000 0.652 55 G HN 1.364 nan 8.290 nan 0.000 0.531 56 F N 1.836 121.760 119.950 -0.043 0.000 2.572 56 F HA 0.522 5.069 4.527 0.033 0.000 0.370 56 F C 0.400 176.138 175.800 -0.104 0.000 1.103 56 F CA -0.270 57.694 58.000 -0.061 0.000 1.286 56 F CB 0.740 39.716 39.000 -0.041 0.000 1.105 56 F HN 0.601 nan 8.300 nan 0.000 0.583 57 A N 8.632 130.776 122.820 -1.126 0.000 2.332 57 A HA 0.603 4.944 4.320 0.035 0.000 0.300 57 A C -2.587 174.149 177.584 -1.413 0.000 1.153 57 A CA -1.572 49.873 52.037 -0.987 0.000 0.764 57 A CB 0.372 19.046 19.000 -0.544 0.000 1.174 57 A HN 0.609 nan 8.150 nan 0.000 0.467 58 P HA 0.323 nan 4.420 nan 0.000 0.273 58 P C -2.545 174.206 177.300 -0.914 0.000 1.250 58 P CA -0.847 61.496 63.100 -1.262 0.000 0.793 58 P CB -0.052 30.789 31.700 -1.433 0.000 1.011 59 P HA 0.164 nan 4.420 nan 0.000 0.274 59 P C -0.643 176.404 177.300 -0.420 0.000 1.256 59 P CA -0.141 62.695 63.100 -0.440 0.000 0.795 59 P CB 0.374 31.921 31.700 -0.255 0.000 1.038 60 Y N 0.112 120.270 120.300 -0.238 0.000 2.346 60 Y HA 0.237 4.802 4.550 0.026 0.000 0.330 60 Y C -1.296 174.525 175.900 -0.131 0.000 1.178 60 Y CA -1.222 56.768 58.100 -0.183 0.000 1.331 60 Y CB -0.607 37.770 38.460 -0.137 0.000 1.253 60 Y HN 0.322 nan 8.280 nan 0.000 0.529 61 P HA 0.130 nan 4.420 nan 0.000 0.272 61 P C -1.012 176.318 177.300 0.049 0.000 1.240 61 P CA -0.269 62.856 63.100 0.042 0.000 0.791 61 P CB 0.568 32.271 31.700 0.005 0.000 0.978 62 T N 0.648 115.227 114.554 0.041 0.000 2.779 62 T HA 0.187 4.558 4.350 0.035 0.000 0.280 62 T C -0.455 174.254 174.700 0.014 0.000 0.987 62 T CA -0.258 61.856 62.100 0.024 0.000 0.966 62 T CB 0.416 69.301 68.868 0.029 0.000 0.933 62 T HN 0.278 nan 8.240 nan 0.000 0.442 63 D N 3.242 123.640 120.400 -0.003 0.000 2.470 63 D HA 0.342 5.003 4.640 0.035 0.000 0.226 63 D C -0.168 176.131 176.300 -0.003 0.000 1.196 63 D CA -0.003 53.994 54.000 -0.005 0.000 0.979 63 D CB -0.339 40.449 40.800 -0.021 0.000 1.059 63 D HN 0.591 nan 8.370 nan 0.000 0.515 64 S N 0.242 115.945 115.700 0.006 0.000 2.636 64 S HA 0.194 4.685 4.470 0.035 0.000 0.268 64 S C 0.783 175.380 174.600 -0.004 0.000 1.159 64 S CA -0.650 57.549 58.200 -0.001 0.000 0.815 64 S CB 0.843 64.041 63.200 -0.003 0.000 1.130 64 S HN -0.075 nan 8.310 nan 0.000 0.471 65 V N 1.047 120.947 119.914 -0.023 0.000 2.332 65 V HA -0.131 4.010 4.120 0.035 0.000 0.248 65 V C 2.409 178.466 176.094 -0.062 0.000 1.055 65 V CA 2.259 64.525 62.300 -0.056 0.000 1.038 65 V CB -1.039 30.741 31.823 -0.072 0.000 0.651 65 V HN 0.779 nan 8.190 nan 0.000 0.450 66 L N 1.524 122.729 121.223 -0.029 0.000 2.046 66 L HA -0.016 4.345 4.340 0.035 0.000 0.208 66 L C 2.308 179.196 176.870 0.028 0.000 1.077 66 L CA 2.444 57.280 54.840 -0.007 0.000 0.747 66 L CB -1.300 40.764 42.059 0.009 0.000 0.896 66 L HN 0.249 nan 8.230 nan 0.000 0.432 67 G N -1.128 107.693 108.800 0.036 0.000 2.408 67 G HA2 -0.165 3.816 3.960 0.035 0.000 0.217 67 G HA3 -0.165 3.816 3.960 0.035 0.000 0.217 67 G C 1.480 176.440 174.900 0.099 0.000 1.150 67 G CA 0.995 46.135 45.100 0.066 0.000 0.776 67 G HN 0.343 nan 8.290 nan 0.000 0.542 68 V N 1.001 120.967 119.914 0.087 0.000 2.358 68 V HA -0.159 3.982 4.120 0.035 0.000 0.246 68 V C 3.120 179.371 176.094 0.261 0.000 1.047 68 V CA 2.248 64.656 62.300 0.180 0.000 1.035 68 V CB -0.953 30.947 31.823 0.127 0.000 0.658 68 V HN 0.363 nan 8.190 nan 0.000 0.452 69 T N -0.649 113.932 114.554 0.044 0.000 2.720 69 T HA -0.118 4.253 4.350 0.035 0.000 0.268 69 T C 0.817 175.678 174.700 0.268 0.000 1.037 69 T CA 1.187 63.324 62.100 0.062 0.000 1.144 69 T CB -0.284 68.537 68.868 -0.078 0.000 0.864 69 T HN 0.458 nan 8.240 nan 0.000 0.444 73 T N 0.377 115.101 114.554 0.283 0.000 2.684 73 T HA -0.158 4.213 4.350 0.035 0.000 0.267 73 T C 0.488 175.160 174.700 -0.047 0.000 1.036 73 T CA 1.849 63.998 62.100 0.081 0.000 1.148 73 T CB -0.480 68.394 68.868 0.011 0.000 0.863 73 T HN -0.012 nan 8.240 nan 0.000 0.436 78 T N -2.404 111.912 114.554 -0.396 0.000 2.916 78 T HA 0.722 5.093 4.350 0.035 0.000 0.298 78 T C -1.119 173.745 174.700 0.274 0.000 1.031 78 T CA -0.760 61.267 62.100 -0.122 0.000 0.993 78 T CB 1.891 70.598 68.868 -0.268 0.000 1.045 78 T HN 1.048 nan 8.240 nan 0.000 0.454 79 V N 2.779 122.947 119.914 0.423 0.000 2.487 79 V HA 0.511 4.652 4.120 0.035 0.000 0.298 79 V C 0.267 176.543 176.094 0.304 0.000 1.028 79 V CA -1.131 61.418 62.300 0.414 0.000 0.860 79 V CB 1.849 33.834 31.823 0.271 0.000 0.991 79 V HN 1.062 nan 8.190 nan 0.000 0.427 80 K N 3.084 123.553 120.400 0.115 0.000 2.448 80 K HA 0.344 4.685 4.320 0.035 0.000 0.278 80 K C -0.682 175.770 176.600 -0.248 0.000 1.009 80 K CA -0.183 55.793 56.287 -0.518 0.000 0.995 80 K CB 0.888 33.142 32.500 -0.409 0.000 0.917 80 K HN 0.500 nan 8.250 nan 0.000 0.481 81 V N 6.518 126.264 119.914 -0.280 0.000 2.432 81 V HA 0.254 4.395 4.120 0.035 0.000 0.275 81 V C 0.202 176.214 176.094 -0.138 0.000 1.043 81 V CA -0.624 61.621 62.300 -0.093 0.000 0.925 81 V CB 0.988 32.834 31.823 0.038 0.000 0.985 81 V HN 0.659 nan 8.190 nan 0.000 0.466 82 L N 6.143 127.312 121.223 -0.090 0.000 2.334 82 L HA 0.420 4.781 4.340 0.035 0.000 0.272 82 L C -1.391 175.410 176.870 -0.115 0.000 1.020 82 L CA -1.704 53.071 54.840 -0.108 0.000 0.812 82 L CB 1.755 43.776 42.059 -0.063 0.000 1.264 82 L HN 0.393 nan 8.230 nan 0.000 0.439 83 P HA -0.139 nan 4.420 nan 0.000 0.217 83 P C 0.598 177.911 177.300 0.023 0.000 1.148 83 P CA 0.812 63.797 63.100 -0.192 0.000 0.828 83 P CB 0.095 31.560 31.700 -0.391 0.000 0.783 87 D N 1.900 122.345 120.400 0.076 0.000 2.481 87 D HA 0.679 5.340 4.640 0.035 0.000 0.244 87 D C -0.386 175.746 176.300 -0.279 0.000 1.057 87 D CA -0.252 53.705 54.000 -0.071 0.000 0.848 87 D CB 2.708 43.457 40.800 -0.086 0.000 1.388 87 D HN 0.587 nan 8.370 nan 0.000 0.475 88 A N 1.088 123.415 122.820 -0.822 0.000 2.301 88 A HA 0.646 4.987 4.320 0.035 0.000 0.298 88 A C 0.067 177.375 177.584 -0.461 0.000 1.185 88 A CA -0.428 51.119 52.037 -0.817 0.000 0.830 88 A CB 0.484 18.600 19.000 -1.474 0.000 1.112 88 A HN 0.407 nan 8.150 nan 0.000 0.508 89 V N 0.705 120.467 119.914 -0.254 0.000 3.130 89 V HA 0.898 5.039 4.120 0.035 0.000 0.310 89 V C -0.461 175.657 176.094 0.040 0.000 1.158 89 V CA -0.828 61.419 62.300 -0.089 0.000 1.029 89 V CB 1.522 33.295 31.823 -0.082 0.000 1.057 89 V HN 1.193 nan 8.190 nan 0.000 0.436 90 I N -2.240 118.434 120.570 0.174 0.000 2.969 90 I HA 0.809 5.000 4.170 0.035 0.000 0.307 90 I C -3.015 173.247 176.117 0.241 0.000 1.149 90 I CA -2.753 58.665 61.300 0.196 0.000 1.008 90 I CB 2.319 40.386 38.000 0.112 0.000 1.232 90 I HN 0.392 nan 8.210 nan 0.000 0.435 91 P HA 0.067 nan 4.420 nan 0.000 0.266 91 P C -1.156 176.113 177.300 -0.053 0.000 1.195 91 P CA -0.033 63.005 63.100 -0.104 0.000 0.768 91 P CB 0.396 32.031 31.700 -0.108 0.000 0.838 92 R N 3.248 123.670 120.500 -0.130 0.000 2.221 92 R HA 0.394 4.755 4.340 0.035 0.000 0.327 92 R C -0.354 175.862 176.300 -0.140 0.000 1.033 92 R CA -0.624 55.427 56.100 -0.083 0.000 0.887 92 R CB 0.369 30.625 30.300 -0.073 0.000 1.057 92 R HN 0.237 nan 8.270 nan 0.000 0.455 93 R N 3.319 123.783 120.500 -0.061 0.000 2.407 93 R HA 0.221 4.582 4.340 0.035 0.000 0.298 93 R C -1.546 174.772 176.300 0.029 0.000 1.166 93 R CA -0.526 55.559 56.100 -0.025 0.000 1.006 93 R CB 0.697 31.044 30.300 0.079 0.000 1.145 93 R HN 0.593 nan 8.270 nan 0.000 0.538 94 D N 2.931 123.328 120.400 -0.004 0.000 2.348 94 D HA 0.036 4.697 4.640 0.035 0.000 0.253 94 D C -0.686 175.739 176.300 0.208 0.000 1.161 94 D CA 0.071 54.106 54.000 0.058 0.000 0.876 94 D CB 0.417 41.235 40.800 0.031 0.000 1.160 94 D HN 0.413 nan 8.370 nan 0.000 0.459 95 W N 2.642 123.980 121.300 0.064 0.000 2.295 95 W HA 0.284 4.965 4.660 0.035 0.000 0.335 95 W C 1.469 178.135 176.519 0.245 0.000 1.351 95 W CA 1.073 58.512 57.345 0.157 0.000 1.273 95 W CB 0.405 29.825 29.460 -0.067 0.000 1.214 95 W HN 0.663 nan 8.180 nan 0.000 0.563 96 G N 3.800 112.390 108.800 -0.349 0.000 2.168 96 G HA2 -0.359 3.622 3.960 0.035 0.000 0.263 96 G HA3 -0.359 3.622 3.960 0.035 0.000 0.263 96 G C 0.091 174.729 174.900 -0.438 0.000 0.977 96 G CA 0.190 45.041 45.100 -0.414 0.000 0.659 96 G HN 0.667 nan 8.290 nan 0.000 0.533 97 D N 1.323 121.577 120.400 -0.244 0.000 2.383 97 D HA 0.360 5.021 4.640 0.035 0.000 0.245 97 D C 2.044 178.124 176.300 -0.367 0.000 1.263 97 D CA 0.581 54.391 54.000 -0.318 0.000 0.936 97 D CB 0.273 41.145 40.800 0.119 0.000 1.053 97 D HN 0.328 nan 8.370 nan 0.000 0.507 98 T N 1.229 115.481 114.554 -0.504 0.000 3.025 98 T HA -0.106 4.265 4.350 0.035 0.000 0.270 98 T C 1.638 176.140 174.700 -0.330 0.000 1.126 98 T CA 0.545 62.406 62.100 -0.398 0.000 1.105 98 T CB -0.064 68.609 68.868 -0.325 0.000 0.884 98 T HN 0.326 nan 8.240 nan 0.000 0.522 99 R N -0.246 120.024 120.500 -0.384 0.000 2.285 99 R HA 0.130 4.491 4.340 0.035 0.000 0.213 99 R C -0.167 175.681 176.300 -0.753 0.000 1.068 99 R CA 0.693 56.453 56.100 -0.568 0.000 1.004 99 R CB -0.121 29.748 30.300 -0.718 0.000 0.873 99 R HN 0.527 nan 8.270 nan 0.000 0.467 100 Y N -0.711 119.488 120.300 -0.167 0.000 2.662 100 Y HA 0.380 4.951 4.550 0.035 0.000 0.335 100 Y C -2.133 173.657 175.900 -0.183 0.000 1.066 100 Y CA -3.327 54.684 58.100 -0.147 0.000 1.116 100 Y CB 0.556 38.941 38.460 -0.124 0.000 1.308 100 Y HN -0.236 nan 8.280 nan 0.000 0.502 101 P HA 0.079 nan 4.420 nan 0.000 0.269 101 P C -1.012 176.196 177.300 -0.154 0.000 1.209 101 P CA 0.212 63.265 63.100 -0.078 0.000 0.776 101 P CB 0.317 31.987 31.700 -0.049 0.000 0.876 102 D N 1.235 121.506 120.400 -0.214 0.000 2.735 102 D HA -0.135 4.526 4.640 0.035 0.000 0.235 102 D C -1.262 174.732 176.300 -0.509 0.000 1.175 102 D CA 0.369 54.174 54.000 -0.325 0.000 0.683 102 D CB -0.861 39.763 40.800 -0.292 0.000 1.008 102 D HN 0.390 nan 8.370 nan 0.000 0.416 103 P HA -0.162 nan 4.420 nan 0.000 0.220 103 P C 0.830 177.438 177.300 -1.153 0.000 1.148 103 P CA 1.287 63.872 63.100 -0.858 0.000 0.803 103 P CB 0.074 31.125 31.700 -1.082 0.000 0.782 104 Y N -1.246 118.668 120.300 -0.644 0.000 2.500 104 Y HA 0.300 4.871 4.550 0.036 0.000 0.246 104 Y C 0.625 176.129 175.900 -0.659 0.000 1.146 104 Y CA -0.280 57.414 58.100 -0.678 0.000 1.230 104 Y CB -0.232 37.981 38.460 -0.412 0.000 1.214 104 Y HN -0.220 nan 8.280 nan 0.000 0.526 105 T N 2.000 116.097 114.554 -0.761 0.000 2.792 105 T HA 0.585 4.956 4.350 0.035 0.000 0.280 105 T C -0.930 173.329 174.700 -0.735 0.000 0.990 105 T CA -0.275 61.550 62.100 -0.459 0.000 0.960 105 T CB 0.728 69.480 68.868 -0.194 0.000 0.939 105 T HN -0.169 nan 8.240 nan 0.000 0.439 106 F N 1.145 121.276 119.950 0.301 0.000 2.611 106 F HA 0.679 5.227 4.527 0.035 0.000 0.324 106 F C 0.633 176.568 175.800 0.225 0.000 1.061 106 F CA -1.352 56.811 58.000 0.273 0.000 0.954 106 F CB 1.791 41.001 39.000 0.349 0.000 1.301 106 F HN 0.185 nan 8.300 nan 0.000 0.482 107 R N 0.717 121.412 120.500 0.326 0.000 2.832 107 R HA 0.625 4.986 4.340 0.035 0.000 0.271 107 R C -0.936 175.443 176.300 0.131 0.000 0.996 107 R CA -1.191 55.019 56.100 0.183 0.000 0.977 107 R CB 2.155 32.532 30.300 0.129 0.000 1.168 107 R HN 0.546 nan 8.270 nan 0.000 0.482 108 I N 2.784 123.399 120.570 0.075 0.000 2.752 108 I HA -0.214 3.977 4.170 0.035 0.000 0.289 108 I C 0.542 176.691 176.117 0.054 0.000 1.197 108 I CA 0.828 62.143 61.300 0.026 0.000 1.432 108 I CB 0.082 38.093 38.000 0.018 0.000 1.359 108 I HN 0.770 nan 8.210 nan 0.000 0.571 109 N N 2.471 121.199 118.700 0.046 0.000 2.984 109 N HA -0.149 4.612 4.740 0.035 0.000 0.227 109 N C -0.343 175.235 175.510 0.114 0.000 0.903 109 N CA 0.635 53.732 53.050 0.078 0.000 0.995 109 N CB -0.886 37.645 38.487 0.073 0.000 1.065 109 N HN 0.616 nan 8.380 nan 0.000 0.585 110 D N 1.047 121.531 120.400 0.140 0.000 2.382 110 D HA 0.280 4.941 4.640 0.035 0.000 0.245 110 D C 0.845 177.278 176.300 0.221 0.000 1.120 110 D CA 0.299 54.418 54.000 0.198 0.000 0.890 110 D CB 0.838 41.822 40.800 0.307 0.000 1.201 110 D HN 0.194 nan 8.370 nan 0.000 0.433 111 I N 2.196 122.889 120.570 0.205 0.000 2.330 111 I HA 0.196 4.387 4.170 0.035 0.000 0.289 111 I C -0.248 175.985 176.117 0.194 0.000 1.001 111 I CA -0.697 60.727 61.300 0.206 0.000 1.193 111 I CB 1.410 39.508 38.000 0.163 0.000 1.345 111 I HN -0.101 nan 8.210 nan 0.000 0.461 112 V N 6.971 127.014 119.914 0.215 0.000 2.815 112 V HA 0.465 4.606 4.120 0.035 0.000 0.314 112 V C -0.080 176.061 176.094 0.078 0.000 1.064 112 V CA -0.792 61.585 62.300 0.128 0.000 0.952 112 V CB 2.605 34.437 31.823 0.015 0.000 1.020 112 V HN 0.336 nan 8.190 nan 0.000 0.439 113 V N 1.993 121.930 119.914 0.038 0.000 2.435 113 V HA 0.503 4.644 4.120 0.035 0.000 0.290 113 V C -0.145 175.941 176.094 -0.013 0.000 1.030 113 V CA -0.203 62.090 62.300 -0.012 0.000 0.881 113 V CB 1.425 33.180 31.823 -0.113 0.000 0.983 113 V HN 1.055 nan 8.190 nan 0.000 0.445 114 C N 2.942 122.246 119.300 0.007 0.000 2.973 114 C HA 0.567 5.048 4.460 0.035 0.000 0.329 114 C C 0.967 175.934 174.990 -0.039 0.000 1.327 114 C CA -0.820 58.169 59.018 -0.049 0.000 1.632 114 C CB 1.275 28.932 27.740 -0.137 0.000 2.098 114 C HN 1.020 nan 8.230 nan 0.000 0.469 115 N N 0.103 118.754 118.700 -0.081 0.000 2.740 115 N HA -0.168 4.593 4.740 0.035 0.000 0.248 115 N C 0.747 176.258 175.510 0.002 0.000 1.062 115 N CA 0.958 53.990 53.050 -0.029 0.000 0.704 115 N CB -0.680 37.839 38.487 0.053 0.000 0.968 115 N HN 0.866 nan 8.380 nan 0.000 0.547 116 S N -2.845 112.734 115.700 -0.202 0.000 2.549 116 S HA 0.706 5.197 4.470 0.035 0.000 0.225 116 S C 0.540 174.983 174.600 -0.261 0.000 1.039 116 S CA 0.353 58.331 58.200 -0.370 0.000 0.942 116 S CB 1.001 63.638 63.200 -0.938 0.000 0.881 116 S HN 0.678 nan 8.310 nan 0.000 0.503 117 A N 1.177 123.769 122.820 -0.380 0.000 2.588 117 A HA 0.790 5.131 4.320 0.035 0.000 0.290 117 A C -2.600 174.715 177.584 -0.449 0.000 1.136 117 A CA -1.475 50.270 52.037 -0.486 0.000 0.681 117 A CB 0.022 18.447 19.000 -0.959 0.000 1.282 117 A HN -0.025 nan 8.150 nan 0.000 0.421 118 P HA -0.169 nan 4.420 nan 0.000 0.216 118 P C 0.880 178.149 177.300 -0.052 0.000 1.153 118 P CA 2.163 65.202 63.100 -0.102 0.000 0.858 118 P CB -0.230 31.483 31.700 0.022 0.000 0.789 119 Y N -2.412 117.947 120.300 0.098 0.000 2.616 119 Y HA 0.120 4.691 4.550 0.035 0.000 0.296 119 Y C 1.433 177.470 175.900 0.228 0.000 1.154 119 Y CA 0.505 58.712 58.100 0.178 0.000 1.325 119 Y CB -1.659 36.929 38.460 0.213 0.000 1.007 119 Y HN 0.005 nan 8.280 nan 0.000 0.542 120 N N -0.111 118.503 118.700 -0.143 0.000 2.257 120 N HA 0.314 5.075 4.740 0.035 0.000 0.200 120 N C 0.265 175.674 175.510 -0.169 0.000 1.163 120 N CA 0.071 53.054 53.050 -0.110 0.000 0.891 120 N CB 0.269 38.633 38.487 -0.205 0.000 1.067 120 N HN 0.252 nan 8.380 nan 0.000 0.497 121 A N 0.956 123.689 122.820 -0.145 0.000 2.584 121 A HA 0.059 4.401 4.320 0.035 0.000 0.239 121 A C 1.076 178.588 177.584 -0.120 0.000 1.043 121 A CA 1.013 52.986 52.037 -0.107 0.000 0.756 121 A CB -0.043 18.913 19.000 -0.073 0.000 0.963 121 A HN 0.412 nan 8.150 nan 0.000 0.511 122 T N -1.481 113.014 114.554 -0.097 0.000 3.191 122 T HA 0.351 4.722 4.350 0.035 0.000 0.285 122 T C -0.116 174.548 174.700 -0.061 0.000 0.887 122 T CA 0.485 62.521 62.100 -0.107 0.000 0.881 122 T CB -0.141 68.637 68.868 -0.149 0.000 1.217 122 T HN 0.810 nan 8.240 nan 0.000 0.591 123 E N 2.096 122.275 120.200 -0.035 0.000 2.558 123 E HA 0.355 4.726 4.350 0.035 0.000 0.345 123 E C -0.941 175.653 176.600 -0.010 0.000 0.928 123 E CA -0.306 56.082 56.400 -0.020 0.000 0.774 123 E CB 1.272 30.966 29.700 -0.011 0.000 1.462 123 E HN 0.404 nan 8.360 nan 0.000 0.387 124 S N 2.113 117.804 115.700 -0.013 0.000 2.549 124 S HA 0.536 5.027 4.470 0.035 0.000 0.283 124 S C 1.220 175.815 174.600 -0.008 0.000 1.320 124 S CA 0.618 58.813 58.200 -0.008 0.000 1.058 124 S CB 1.296 64.490 63.200 -0.010 0.000 0.882 124 S HN 1.117 nan 8.310 nan 0.000 0.498 125 G N 1.570 110.366 108.800 -0.006 0.000 2.258 125 G HA2 -0.039 3.942 3.960 0.035 0.000 0.233 125 G HA3 -0.039 3.942 3.960 0.035 0.000 0.233 125 G C 0.260 175.150 174.900 -0.016 0.000 1.006 125 G CA -0.014 45.078 45.100 -0.013 0.000 0.620 125 G HN 1.626 nan 8.290 nan 0.000 0.511 126 A N 0.500 123.317 122.820 -0.004 0.000 2.279 126 A HA 0.870 5.211 4.320 0.035 0.000 0.303 126 A C 1.079 178.669 177.584 0.009 0.000 1.108 126 A CA 0.877 52.914 52.037 -0.001 0.000 0.830 126 A CB 0.790 19.799 19.000 0.015 0.000 1.106 126 A HN 1.689 nan 8.150 nan 0.000 0.493 127 G N -0.690 108.102 108.800 -0.014 0.000 2.508 127 G HA2 0.423 4.404 3.960 0.035 0.000 0.278 127 G HA3 0.423 4.404 3.960 0.035 0.000 0.278 127 G C -0.487 174.482 174.900 0.114 0.000 1.389 127 G CA -0.723 44.350 45.100 -0.046 0.000 1.050 127 G HN 0.608 nan 8.290 nan 0.000 0.522 128 W N -0.345 120.924 121.300 -0.053 0.000 2.193 128 W HA 0.410 5.090 4.660 0.034 0.000 0.338 128 W C 0.055 176.515 176.519 -0.099 0.000 1.310 128 W CA -0.467 56.840 57.345 -0.063 0.000 1.243 128 W CB -0.373 29.049 29.460 -0.064 0.000 1.165 128 W HN 0.036 nan 8.180 nan 0.000 0.566 129 L N 3.352 124.663 121.223 0.147 0.000 2.313 129 L HA 0.439 4.800 4.340 0.035 0.000 0.283 129 L C -0.219 176.535 176.870 -0.194 0.000 1.013 129 L CA -1.057 53.781 54.840 -0.004 0.000 0.816 129 L CB 1.242 43.407 42.059 0.176 0.000 1.236 129 L HN -0.069 nan 8.230 nan 0.000 0.419 130 V N 3.377 122.945 119.914 -0.578 0.000 2.394 130 V HA 0.440 4.581 4.120 0.035 0.000 0.282 130 V C -0.689 175.013 176.094 -0.654 0.000 1.031 130 V CA -0.518 61.449 62.300 -0.555 0.000 0.881 130 V CB 0.969 32.280 31.823 -0.853 0.000 0.982 130 V HN 0.453 nan 8.190 nan 0.000 0.451 131 Y N 2.861 123.128 120.300 -0.056 0.000 2.605 131 Y HA 0.754 5.325 4.550 0.035 0.000 0.343 131 Y C 0.111 176.155 175.900 0.239 0.000 1.036 131 Y CA -1.078 57.081 58.100 0.097 0.000 1.065 131 Y CB 2.034 40.550 38.460 0.093 0.000 1.288 131 Y HN 0.562 nan 8.280 nan 0.000 0.481 132 R N 0.680 121.472 120.500 0.488 0.000 2.599 132 R HA 0.642 5.003 4.340 0.035 0.000 0.295 132 R C -1.581 174.914 176.300 0.325 0.000 0.963 132 R CA -0.541 55.774 56.100 0.359 0.000 0.883 132 R CB 1.361 31.792 30.300 0.219 0.000 1.171 132 R HN 0.895 nan 8.270 nan 0.000 0.450 133 C N 6.386 125.726 119.300 0.067 0.000 2.566 133 C HA 0.289 4.770 4.460 0.035 0.000 0.393 133 C C 1.269 176.159 174.990 -0.166 0.000 1.309 133 C CA -0.451 58.328 59.018 -0.398 0.000 1.801 133 C CB -1.006 26.432 27.740 -0.503 0.000 2.493 133 C HN 0.995 nan 8.230 nan 0.000 0.575 134 L N 3.089 124.206 121.223 -0.177 0.000 2.316 134 L HA 0.337 4.698 4.340 0.035 0.000 0.207 134 L C 0.580 177.389 176.870 -0.101 0.000 1.070 134 L CA 0.769 55.564 54.840 -0.074 0.000 0.820 134 L CB -0.145 41.904 42.059 -0.016 0.000 0.992 134 L HN 0.644 nan 8.230 nan 0.000 0.466 135 D N -1.219 119.080 120.400 -0.167 0.000 2.583 135 D HA 0.509 5.170 4.640 0.035 0.000 0.248 135 D C -1.275 174.878 176.300 -0.246 0.000 1.209 135 D CA -0.204 53.701 54.000 -0.158 0.000 0.848 135 D CB 2.846 43.574 40.800 -0.119 0.000 1.431 135 D HN -0.167 nan 8.370 nan 0.000 0.436 136 V N -1.606 118.153 119.914 -0.257 0.000 3.130 136 V HA 0.790 4.931 4.120 0.035 0.000 0.310 136 V C -2.755 173.156 176.094 -0.306 0.000 1.158 136 V CA -2.288 59.730 62.300 -0.470 0.000 1.029 136 V CB 1.541 33.182 31.823 -0.304 0.000 1.057 136 V HN 0.401 nan 8.190 nan 0.000 0.436 137 P HA 0.110 nan 4.420 nan 0.000 0.267 137 P C -0.303 177.016 177.300 0.032 0.000 1.195 137 P CA 0.527 63.569 63.100 -0.095 0.000 0.773 137 P CB 0.369 32.050 31.700 -0.031 0.000 0.837 138 D N -1.333 119.070 120.400 0.005 0.000 2.224 138 D HA -0.072 4.589 4.640 0.035 0.000 0.205 138 D C 0.502 176.930 176.300 0.213 0.000 0.965 138 D CA 1.239 55.215 54.000 -0.039 0.000 0.852 138 D CB -0.467 40.292 40.800 -0.068 0.000 0.947 138 D HN 0.441 nan 8.370 nan 0.000 0.494 139 T N -1.251 113.462 114.554 0.265 0.000 2.832 139 T HA 0.610 4.981 4.350 0.035 0.000 0.296 139 T C 0.439 175.362 174.700 0.373 0.000 0.968 139 T CA -0.284 62.004 62.100 0.313 0.000 1.107 139 T CB 1.608 70.569 68.868 0.155 0.000 0.916 139 T HN 0.160 nan 8.240 nan 0.000 0.517 143 S N 2.367 118.070 115.700 0.005 0.000 2.547 143 S HA 0.101 4.592 4.470 0.035 0.000 0.235 143 S C 0.463 175.071 174.600 0.012 0.000 0.980 143 S CA 0.875 59.072 58.200 -0.004 0.000 0.941 143 S CB -0.289 62.919 63.200 0.013 0.000 0.763 143 S HN 0.652 nan 8.310 nan 0.000 0.532 144 I N 1.705 122.296 120.570 0.036 0.000 2.503 144 I HA 0.356 4.547 4.170 0.035 0.000 0.277 144 I C 1.449 177.591 176.117 0.040 0.000 1.078 144 I CA -0.503 60.820 61.300 0.038 0.000 1.184 144 I CB 0.761 38.792 38.000 0.051 0.000 1.353 144 I HN 0.219 nan 8.210 nan 0.000 0.490 145 A N 3.847 126.678 122.820 0.018 0.000 1.916 145 A HA -0.327 4.014 4.320 0.035 0.000 0.224 145 A C 2.279 179.881 177.584 0.030 0.000 1.366 145 A CA 2.777 54.821 52.037 0.013 0.000 0.692 145 A CB -0.857 18.144 19.000 0.001 0.000 0.841 145 A HN 0.742 nan 8.150 nan 0.000 0.480 146 S N -1.124 114.594 115.700 0.030 0.000 2.711 146 S HA 0.251 4.742 4.470 0.035 0.000 0.237 146 S C 0.297 174.926 174.600 0.048 0.000 0.971 146 S CA 0.305 58.525 58.200 0.033 0.000 0.964 146 S CB -0.729 62.485 63.200 0.024 0.000 0.775 146 S HN 0.370 nan 8.310 nan 0.000 0.540 147 L N 1.348 122.614 121.223 0.073 0.000 2.316 147 L HA 0.343 4.704 4.340 0.035 0.000 0.280 147 L C 1.386 178.354 176.870 0.163 0.000 1.006 147 L CA -0.417 54.482 54.840 0.099 0.000 0.836 147 L CB 1.725 43.847 42.059 0.105 0.000 1.221 147 L HN 0.224 nan 8.230 nan 0.000 0.418 148 T N 0.286 114.918 114.554 0.131 0.000 2.809 148 T HA -0.064 4.307 4.350 0.035 0.000 0.260 148 T C 0.639 175.451 174.700 0.187 0.000 1.039 148 T CA 0.694 62.895 62.100 0.169 0.000 1.141 148 T CB 0.102 69.027 68.868 0.094 0.000 0.869 148 T HN 0.521 nan 8.240 nan 0.000 0.437 149 D N 0.797 121.219 120.400 0.036 0.000 2.382 149 D HA 0.148 4.809 4.640 0.035 0.000 0.245 149 D C 1.081 177.151 176.300 -0.384 0.000 1.120 149 D CA -0.007 53.912 54.000 -0.136 0.000 0.890 149 D CB 0.982 41.714 40.800 -0.114 0.000 1.201 149 D HN 0.138 nan 8.370 nan 0.000 0.433 150 K N 2.433 122.304 120.400 -0.881 0.000 2.062 150 K HA -0.131 4.210 4.320 0.035 0.000 0.205 150 K C 0.651 176.888 176.600 -0.604 0.000 1.051 150 K CA 0.958 56.389 56.287 -1.427 0.000 0.941 150 K CB 0.101 31.498 32.500 -1.838 0.000 0.719 150 K HN 0.440 nan 8.250 nan 0.000 0.440 151 D N 1.101 121.254 120.400 -0.412 0.000 2.104 151 D HA -0.193 4.468 4.640 0.035 0.000 0.194 151 D C 1.856 178.066 176.300 -0.150 0.000 0.994 151 D CA 1.309 55.169 54.000 -0.234 0.000 0.830 151 D CB -0.064 40.629 40.800 -0.177 0.000 0.959 151 D HN 0.416 nan 8.370 nan 0.000 0.452 152 E N -0.044 120.078 120.200 -0.129 0.000 2.047 152 E HA -0.157 4.214 4.350 0.035 0.000 0.191 152 E C 2.195 178.777 176.600 -0.030 0.000 0.987 152 E CA 1.020 57.382 56.400 -0.063 0.000 0.799 152 E CB -0.200 29.476 29.700 -0.041 0.000 0.752 152 E HN 0.227 nan 8.360 nan 0.000 0.449 153 c N 0.501 119.092 118.600 -0.015 0.000 2.363 153 c HA -0.213 4.378 4.570 0.035 0.000 0.274 153 c C 2.479 176.600 174.090 0.052 0.000 1.183 153 c CA 1.349 57.722 56.329 0.073 0.000 1.771 153 c CB -1.219 41.423 42.510 0.220 0.000 2.059 153 c HN 0.505 nan 8.230 nan 0.000 0.455 154 L N 0.418 121.647 121.223 0.010 0.000 2.201 154 L HA -0.093 4.268 4.340 0.035 0.000 0.212 154 L C 2.838 179.708 176.870 -0.000 0.000 1.105 154 L CA 1.631 56.477 54.840 0.010 0.000 0.775 154 L CB -0.841 41.204 42.059 -0.024 0.000 0.913 154 L HN 0.433 nan 8.230 nan 0.000 0.440 155 K N 0.937 121.328 120.400 -0.016 0.000 2.209 155 K HA -0.098 4.243 4.320 0.035 0.000 0.204 155 K C 1.368 177.968 176.600 0.000 0.000 1.048 155 K CA 0.983 57.262 56.287 -0.013 0.000 0.940 155 K CB 0.095 32.581 32.500 -0.023 0.000 0.729 155 K HN 0.339 nan 8.250 nan 0.000 0.451 156 L N 0.450 121.679 121.223 0.010 0.000 2.912 156 L HA 0.207 4.568 4.340 0.035 0.000 0.240 156 L C 0.621 177.506 176.870 0.024 0.000 1.262 156 L CA 0.066 54.916 54.840 0.016 0.000 1.058 156 L CB 0.415 42.486 42.059 0.020 0.000 1.383 156 L HN 0.322 nan 8.230 nan 0.000 0.512 157 G N 0.257 109.072 108.800 0.025 0.000 2.179 157 G HA2 -0.242 3.739 3.960 0.035 0.000 0.257 157 G HA3 -0.242 3.739 3.960 0.035 0.000 0.257 157 G C 0.525 175.451 174.900 0.043 0.000 1.010 157 G CA 0.113 45.231 45.100 0.031 0.000 0.736 157 G HN 0.562 nan 8.290 nan 0.000 0.513 158 G N -1.117 107.716 108.800 0.056 0.000 2.547 158 G HA2 0.593 4.574 3.960 0.035 0.000 0.291 158 G HA3 0.593 4.574 3.960 0.035 0.000 0.291 158 G C -0.320 174.639 174.900 0.097 0.000 1.211 158 G CA -0.603 44.543 45.100 0.077 0.000 0.950 158 G HN 0.195 nan 8.290 nan 0.000 0.504 159 K N 0.324 120.788 120.400 0.108 0.000 2.413 159 K HA 0.160 4.501 4.320 0.035 0.000 0.257 159 K C -1.305 175.396 176.600 0.169 0.000 0.946 159 K CA -0.543 55.816 56.287 0.119 0.000 0.823 159 K CB 2.073 34.614 32.500 0.070 0.000 1.109 159 K HN 0.655 nan 8.250 nan 0.000 0.427 160 W N 4.106 125.400 121.300 -0.010 0.000 2.335 160 W HA 0.230 4.911 4.660 0.035 0.000 0.307 160 W C -0.986 175.525 176.519 -0.015 0.000 1.117 160 W CA -0.222 57.113 57.345 -0.017 0.000 1.228 160 W CB 1.218 30.659 29.460 -0.031 0.000 1.240 160 W HN 0.310 nan 8.180 nan 0.000 0.468 161 T N 8.837 123.105 114.554 -0.477 0.000 2.801 161 T HA 0.213 4.584 4.350 0.035 0.000 0.306 161 T C -2.170 172.230 174.700 -0.499 0.000 1.020 161 T CA -1.057 60.842 62.100 -0.334 0.000 0.948 161 T CB 1.226 69.944 68.868 -0.251 0.000 0.962 161 T HN 0.224 nan 8.240 nan 0.000 0.465 162 P HA 0.125 nan 4.420 nan 0.000 0.271 162 P C 0.695 177.970 177.300 -0.041 0.000 1.216 162 P CA -0.285 62.786 63.100 -0.048 0.000 0.776 162 P CB 1.031 32.768 31.700 0.062 0.000 0.881 163 S N 1.490 117.182 115.700 -0.014 0.000 2.501 163 S HA 0.177 4.668 4.470 0.035 0.000 0.220 163 S C 0.997 175.633 174.600 0.059 0.000 0.997 163 S CA -0.095 58.102 58.200 -0.005 0.000 0.919 163 S CB -0.250 62.944 63.200 -0.011 0.000 0.778 163 S HN 0.648 nan 8.310 nan 0.000 0.523 164 A N 2.399 125.288 122.820 0.115 0.000 2.290 164 A HA 0.710 5.051 4.320 0.035 0.000 0.310 164 A C 0.253 178.016 177.584 0.298 0.000 1.202 164 A CA -1.029 51.110 52.037 0.170 0.000 0.837 164 A CB 0.542 19.647 19.000 0.175 0.000 1.139 164 A HN 0.620 nan 8.150 nan 0.000 0.509 165 R N 1.738 122.387 120.500 0.249 0.000 2.553 165 R HA 0.664 5.025 4.340 0.035 0.000 0.263 165 R C 0.509 176.963 176.300 0.257 0.000 1.066 165 R CA 0.110 56.365 56.100 0.258 0.000 1.135 165 R CB 0.152 30.522 30.300 0.117 0.000 1.148 165 R HN 0.521 nan 8.270 nan 0.000 0.558 169 P HA 0.388 nan 4.420 nan 0.000 0.274 169 P C -2.703 173.956 177.300 -1.068 0.000 1.231 169 P CA -1.319 60.727 63.100 -1.756 0.000 0.790 169 P CB -0.077 30.491 31.700 -1.887 0.000 0.951 170 P HA 0.132 nan 4.420 nan 0.000 0.274 170 P C -0.496 176.313 177.300 -0.818 0.000 1.231 170 P CA 0.219 62.740 63.100 -0.966 0.000 0.790 170 P CB 0.875 31.810 31.700 -1.273 0.000 0.951 171 E N 0.403 120.351 120.200 -0.419 0.000 2.369 171 E HA 0.630 5.001 4.350 0.035 0.000 0.270 171 E C -0.098 176.478 176.600 -0.039 0.000 0.909 171 E CA -1.140 55.144 56.400 -0.195 0.000 0.775 171 E CB 1.435 31.033 29.700 -0.169 0.000 1.270 171 E HN 0.666 nan 8.360 nan 0.000 0.445 172 G N 0.990 109.803 108.800 0.022 0.000 2.725 172 G HA2 -0.272 3.709 3.960 0.035 0.000 0.220 172 G HA3 -0.272 3.709 3.960 0.035 0.000 0.220 172 G C -0.004 174.855 174.900 -0.067 0.000 1.357 172 G CA -0.049 45.032 45.100 -0.032 0.000 0.866 172 G HN 0.573 nan 8.290 nan 0.000 0.548 173 R N 0.680 121.061 120.500 -0.199 0.000 2.362 173 R HA 0.430 4.791 4.340 0.035 0.000 0.227 173 R C 1.637 177.953 176.300 0.027 0.000 0.905 173 R CA 0.986 56.878 56.100 -0.347 0.000 1.067 173 R CB 0.336 30.338 30.300 -0.497 0.000 1.078 173 R HN 2.178 nan 8.270 nan 0.000 0.516 174 G N 1.782 110.620 108.800 0.063 0.000 2.562 174 G HA2 -0.301 3.680 3.960 0.035 0.000 0.250 174 G HA3 -0.301 3.680 3.960 0.035 0.000 0.250 174 G C -0.424 174.520 174.900 0.073 0.000 1.269 174 G CA -0.074 45.087 45.100 0.103 0.000 0.919 174 G HN 0.241 nan 8.290 nan 0.000 0.574 175 D N 0.023 120.475 120.400 0.086 0.000 2.278 175 D HA 0.451 5.112 4.640 0.035 0.000 0.240 175 D C 1.904 178.238 176.300 0.056 0.000 1.347 175 D CA 0.852 54.890 54.000 0.063 0.000 0.945 175 D CB -0.092 40.747 40.800 0.065 0.000 1.175 175 D HN 1.008 nan 8.370 nan 0.000 0.519 176 A N -0.067 122.777 122.820 0.040 0.000 2.067 176 A HA -0.141 4.200 4.320 0.035 0.000 0.219 176 A C 1.293 178.898 177.584 0.036 0.000 1.158 176 A CA 1.533 53.588 52.037 0.030 0.000 0.661 176 A CB -0.480 18.530 19.000 0.017 0.000 0.801 176 A HN 0.637 nan 8.150 nan 0.000 0.452 177 E N -1.791 118.438 120.200 0.048 0.000 2.558 177 E HA 0.401 4.772 4.350 0.035 0.000 0.205 177 E C 0.788 177.449 176.600 0.101 0.000 1.006 177 E CA 0.203 56.636 56.400 0.055 0.000 0.961 177 E CB -0.353 29.371 29.700 0.039 0.000 1.044 177 E HN 0.632 nan 8.360 nan 0.000 0.465 178 G N 1.217 110.094 108.800 0.128 0.000 2.153 178 G HA2 -0.284 3.697 3.960 0.035 0.000 0.252 178 G HA3 -0.284 3.697 3.960 0.035 0.000 0.252 178 G C 0.204 175.237 174.900 0.221 0.000 0.994 178 G CA 0.608 45.830 45.100 0.204 0.000 0.698 178 G HN 0.345 nan 8.290 nan 0.000 0.521 179 T N 0.659 115.309 114.554 0.160 0.000 2.832 179 T HA 0.595 4.966 4.350 0.035 0.000 0.296 179 T C 0.533 175.332 174.700 0.165 0.000 0.968 179 T CA 0.298 62.494 62.100 0.160 0.000 1.107 179 T CB 1.371 70.302 68.868 0.105 0.000 0.916 179 T HN 0.333 nan 8.240 nan 0.000 0.517 180 I N 2.677 123.371 120.570 0.206 0.000 2.545 180 I HA 0.351 4.542 4.170 0.035 0.000 0.292 180 I C -0.078 176.156 176.117 0.194 0.000 1.040 180 I CA -0.705 60.705 61.300 0.184 0.000 1.068 180 I CB 2.310 40.426 38.000 0.193 0.000 1.251 180 I HN 0.568 nan 8.210 nan 0.000 0.424 181 E N 6.397 126.680 120.200 0.139 0.000 2.331 181 E HA 0.256 4.627 4.350 0.035 0.000 0.243 181 E C -2.020 174.652 176.600 0.120 0.000 0.925 181 E CA -1.410 55.076 56.400 0.143 0.000 0.760 181 E CB 1.538 31.296 29.700 0.098 0.000 1.254 181 E HN 0.384 nan 8.360 nan 0.000 0.419 182 P HA -0.051 nan 4.420 nan 0.000 0.225 182 P C 0.753 178.111 177.300 0.098 0.000 1.148 182 P CA 0.849 64.005 63.100 0.093 0.000 0.779 182 P CB 0.274 32.040 31.700 0.111 0.000 0.780 183 G N 0.547 109.423 108.800 0.127 0.000 2.132 183 G HA2 -0.177 3.804 3.960 0.035 0.000 0.228 183 G HA3 -0.177 3.804 3.960 0.035 0.000 0.228 183 G C 0.132 175.111 174.900 0.131 0.000 1.000 183 G CA 0.296 45.459 45.100 0.106 0.000 0.693 183 G HN 0.482 nan 8.290 nan 0.000 0.515 184 D N -1.368 119.152 120.400 0.200 0.000 2.479 184 D HA 0.441 5.102 4.640 0.035 0.000 0.218 184 D C 1.648 178.127 176.300 0.300 0.000 1.177 184 D CA 0.355 54.502 54.000 0.246 0.000 0.830 184 D CB -0.203 40.772 40.800 0.292 0.000 1.014 184 D HN 1.463 nan 8.370 nan 0.000 0.503 185 G N -0.506 108.421 108.800 0.211 0.000 2.194 185 G HA2 -0.263 3.718 3.960 0.035 0.000 0.236 185 G HA3 -0.263 3.718 3.960 0.035 0.000 0.236 185 G C -0.392 174.518 174.900 0.017 0.000 0.987 185 G CA -0.242 44.916 45.100 0.096 0.000 0.635 185 G HN 0.323 nan 8.290 nan 0.000 0.520 186 Y N 0.038 120.400 120.300 0.102 0.000 2.361 186 Y HA 0.619 5.190 4.550 0.035 0.000 0.332 186 Y C 0.438 176.311 175.900 -0.044 0.000 1.101 186 Y CA -0.880 57.226 58.100 0.010 0.000 1.137 186 Y CB 2.178 40.733 38.460 0.158 0.000 1.207 186 Y HN 0.105 nan 8.280 nan 0.000 0.463 187 V N 2.740 122.590 119.914 -0.106 0.000 2.540 187 V HA 0.400 4.541 4.120 0.035 0.000 0.302 187 V C -1.059 174.903 176.094 -0.220 0.000 1.035 187 V CA -1.257 61.018 62.300 -0.043 0.000 0.873 187 V CB 1.017 32.828 31.823 -0.020 0.000 0.992 187 V HN 0.712 nan 8.190 nan 0.000 0.428 188 W N 1.345 122.709 121.300 0.106 0.000 2.736 188 W HA 0.718 5.399 4.660 0.034 0.000 0.355 188 W C -0.008 176.613 176.519 0.171 0.000 1.102 188 W CA -0.608 56.809 57.345 0.120 0.000 1.164 188 W CB 1.290 30.769 29.460 0.032 0.000 1.422 188 W HN 0.504 nan 8.180 nan 0.000 0.572 189 E N 1.455 121.959 120.200 0.506 0.000 2.241 189 E HA 0.153 4.524 4.350 0.035 0.000 0.263 189 E C -1.672 175.206 176.600 0.464 0.000 0.882 189 E CA -0.969 55.666 56.400 0.393 0.000 0.769 189 E CB 1.266 31.114 29.700 0.248 0.000 1.185 189 E HN 0.478 nan 8.360 nan 0.000 0.415 190 Y N 5.169 125.667 120.300 0.330 0.000 2.526 190 Y HA 0.048 4.619 4.550 0.036 0.000 0.330 190 Y C 0.030 175.974 175.900 0.074 0.000 1.156 190 Y CA 0.625 58.782 58.100 0.094 0.000 1.419 190 Y CB 0.533 39.047 38.460 0.090 0.000 1.250 190 Y HN 0.656 nan 8.280 nan 0.000 0.540 191 L N 5.772 126.535 121.223 -0.768 0.000 2.488 191 L HA 0.292 4.653 4.340 0.035 0.000 0.186 191 L C -0.405 176.276 176.870 -0.316 0.000 1.124 191 L CA 0.147 54.807 54.840 -0.301 0.000 0.838 191 L CB 0.080 42.163 42.059 0.041 0.000 1.107 191 L HN 0.700 nan 8.230 nan 0.000 0.494 192 F N -2.323 117.140 119.950 -0.812 0.000 3.122 192 F HA 0.548 5.096 4.527 0.035 0.000 0.325 192 F C -1.056 174.687 175.800 -0.094 0.000 1.162 192 F CA -1.149 56.661 58.000 -0.317 0.000 0.876 192 F CB 1.525 40.498 39.000 -0.044 0.000 1.429 192 F HN -0.225 nan 8.300 nan 0.000 0.484 193 E N 1.034 121.393 120.200 0.264 0.000 2.238 193 E HA 0.634 5.005 4.350 0.035 0.000 0.267 193 E C -1.748 174.983 176.600 0.218 0.000 0.887 193 E CA -0.929 55.549 56.400 0.130 0.000 0.769 193 E CB 2.314 32.138 29.700 0.206 0.000 1.187 193 E HN 0.663 nan 8.360 nan 0.000 0.416 194 I N 5.434 126.025 120.570 0.035 0.000 2.354 194 I HA 0.327 4.518 4.170 0.035 0.000 0.292 194 I C -2.049 173.891 176.117 -0.294 0.000 0.989 194 I CA -2.399 58.886 61.300 -0.024 0.000 1.188 194 I CB 1.597 39.606 38.000 0.015 0.000 1.342 194 I HN 0.380 nan 8.210 nan 0.000 0.457 195 P HA 0.119 nan 4.420 nan 0.000 0.269 195 P C -2.356 174.701 177.300 -0.405 0.000 1.215 195 P CA -1.247 61.586 63.100 -0.446 0.000 0.780 195 P CB 0.274 31.634 31.700 -0.566 0.000 0.898 196 P HA -0.214 nan 4.420 nan 0.000 0.216 196 P C 1.357 178.489 177.300 -0.280 0.000 1.153 196 P CA 1.715 64.625 63.100 -0.318 0.000 0.858 196 P CB -0.218 31.361 31.700 -0.202 0.000 0.789 197 D N -0.714 119.552 120.400 -0.222 0.000 2.144 197 D HA -0.110 4.551 4.640 0.035 0.000 0.199 197 D C 1.771 177.975 176.300 -0.160 0.000 0.984 197 D CA 1.198 55.101 54.000 -0.160 0.000 0.834 197 D CB -0.896 39.827 40.800 -0.128 0.000 0.955 197 D HN 0.048 nan 8.370 nan 0.000 0.465 198 V N 1.076 120.862 119.914 -0.213 0.000 2.358 198 V HA -0.205 3.936 4.120 0.035 0.000 0.246 198 V C 2.873 178.851 176.094 -0.194 0.000 1.047 198 V CA 1.691 63.899 62.300 -0.153 0.000 1.035 198 V CB -0.461 31.272 31.823 -0.150 0.000 0.658 198 V HN 0.223 nan 8.190 nan 0.000 0.452 199 S N 0.052 115.504 115.700 -0.412 0.000 2.359 199 S HA -0.155 4.336 4.470 0.035 0.000 0.224 199 S C 1.867 176.300 174.600 -0.278 0.000 1.035 199 S CA 1.857 59.657 58.200 -0.666 0.000 1.018 199 S CB -0.328 61.996 63.200 -1.460 0.000 0.876 199 S HN 0.495 nan 8.310 nan 0.000 0.448 200 I N 2.103 122.555 120.570 -0.197 0.000 2.142 200 I HA -0.203 3.988 4.170 0.035 0.000 0.240 200 I C 1.872 177.991 176.117 0.003 0.000 1.078 200 I CA 1.118 62.387 61.300 -0.051 0.000 1.343 200 I CB -0.469 37.502 38.000 -0.047 0.000 1.046 200 I HN 0.263 nan 8.210 nan 0.000 0.405 201 N N 0.518 119.212 118.700 -0.010 0.000 2.376 201 N HA -0.036 4.725 4.740 0.035 0.000 0.177 201 N C 1.639 177.185 175.510 0.060 0.000 1.024 201 N CA 0.802 53.874 53.050 0.035 0.000 0.893 201 N CB -0.015 38.490 38.487 0.031 0.000 0.980 201 N HN 0.356 nan 8.380 nan 0.000 0.439 202 R N -0.600 119.928 120.500 0.045 0.000 2.369 202 R HA 0.289 4.651 4.340 0.035 0.000 0.210 202 R C 0.426 176.782 176.300 0.094 0.000 0.881 202 R CA -0.118 56.023 56.100 0.068 0.000 1.031 202 R CB -0.305 30.036 30.300 0.068 0.000 1.184 202 R HN 0.077 nan 8.270 nan 0.000 0.581 203 C N 1.759 121.125 119.300 0.110 0.000 2.422 203 C HA 0.628 5.109 4.460 0.035 0.000 0.364 203 C C 1.296 176.423 174.990 0.228 0.000 1.251 203 C CA -0.224 58.918 59.018 0.206 0.000 2.441 203 C CB 1.524 29.443 27.740 0.298 0.000 2.393 203 C HN 0.551 nan 8.230 nan 0.000 0.606 204 T N -1.586 113.128 114.554 0.266 0.000 2.742 204 T HA 0.325 4.696 4.350 0.035 0.000 0.282 204 T C 0.499 175.319 174.700 0.201 0.000 1.025 204 T CA -0.408 61.828 62.100 0.227 0.000 1.020 204 T CB 0.740 69.748 68.868 0.233 0.000 1.317 204 T HN 0.722 nan 8.240 nan 0.000 0.538 205 N N -0.368 118.421 118.700 0.149 0.000 2.459 205 N HA -0.023 4.738 4.740 0.035 0.000 0.181 205 N C 1.226 176.727 175.510 -0.016 0.000 1.046 205 N CA 0.791 53.898 53.050 0.094 0.000 0.904 205 N CB -0.104 38.460 38.487 0.127 0.000 0.964 205 N HN 0.749 nan 8.380 nan 0.000 0.444 206 E N -1.541 118.650 120.200 -0.015 0.000 2.413 206 E HA 0.116 4.487 4.350 0.035 0.000 0.203 206 E C -0.623 175.735 176.600 -0.403 0.000 0.957 206 E CA 0.153 56.404 56.400 -0.249 0.000 0.950 206 E CB 0.350 29.871 29.700 -0.299 0.000 0.957 206 E HN 0.346 nan 8.360 nan 0.000 0.497 207 Y N 0.266 120.594 120.300 0.047 0.000 2.553 207 Y HA 0.444 5.016 4.550 0.036 0.000 0.347 207 Y C -0.235 175.740 175.900 0.124 0.000 1.019 207 Y CA -1.403 56.736 58.100 0.065 0.000 1.032 207 Y CB 1.559 40.052 38.460 0.054 0.000 1.284 207 Y HN -0.133 nan 8.280 nan 0.000 0.466 208 I N -0.939 119.818 120.570 0.311 0.000 2.646 208 I HA 0.816 5.007 4.170 0.035 0.000 0.299 208 I C -1.147 175.110 176.117 0.233 0.000 1.036 208 I CA -1.303 60.182 61.300 0.309 0.000 1.074 208 I CB 1.749 39.944 38.000 0.326 0.000 1.258 208 I HN 0.246 nan 8.210 nan 0.000 0.430 209 V N 4.793 124.833 119.914 0.210 0.000 2.732 209 V HA 0.312 4.453 4.120 0.035 0.000 0.297 209 V C 0.162 176.295 176.094 0.065 0.000 1.060 209 V CA -0.456 61.891 62.300 0.077 0.000 1.038 209 V CB 1.544 33.423 31.823 0.094 0.000 1.003 209 V HN 0.550 nan 8.190 nan 0.000 0.481 210 V N 6.267 126.013 119.914 -0.280 0.000 2.407 210 V HA 0.359 4.500 4.120 0.035 0.000 0.291 210 V C -2.155 173.389 176.094 -0.917 0.000 1.018 210 V CA -1.752 60.198 62.300 -0.583 0.000 0.842 210 V CB 1.823 33.326 31.823 -0.533 0.000 0.996 210 V HN 0.786 nan 8.190 nan 0.000 0.426 211 P HA -0.011 nan 4.420 nan 0.000 0.266 211 P C -0.494 176.265 177.300 -0.901 0.000 1.195 211 P CA -0.172 62.121 63.100 -1.344 0.000 0.768 211 P CB 0.648 30.968 31.700 -2.300 0.000 0.838 212 W N 3.324 124.281 121.300 -0.572 0.000 2.137 212 W HA 0.132 4.812 4.660 0.034 0.000 0.344 212 W C -1.139 175.192 176.519 -0.313 0.000 1.286 212 W CA -1.619 55.470 57.345 -0.427 0.000 1.240 212 W CB -0.892 28.321 29.460 -0.412 0.000 1.141 212 W HN 0.457 nan 8.180 nan 0.000 0.579 213 P HA -0.295 nan 4.420 nan 0.000 0.216 213 P C 1.360 178.681 177.300 0.035 0.000 1.157 213 P CA 2.025 65.178 63.100 0.089 0.000 0.880 213 P CB 0.271 32.079 31.700 0.179 0.000 0.791 214 E N -0.406 119.826 120.200 0.053 0.000 2.106 214 E HA -0.182 4.189 4.350 0.035 0.000 0.192 214 E C 1.970 178.542 176.600 -0.047 0.000 0.984 214 E CA 1.188 57.584 56.400 -0.007 0.000 0.806 214 E CB -0.585 29.126 29.700 0.017 0.000 0.750 214 E HN 0.594 nan 8.360 nan 0.000 0.458 215 E N 0.548 120.745 120.200 -0.005 0.000 2.208 215 E HA -0.130 4.241 4.350 0.035 0.000 0.193 215 E C 2.095 178.655 176.600 -0.066 0.000 0.988 215 E CA 0.521 56.925 56.400 0.006 0.000 0.828 215 E CB -0.234 29.519 29.700 0.089 0.000 0.763 215 E HN 0.087 nan 8.360 nan 0.000 0.478 216 L N 1.621 122.719 121.223 -0.208 0.000 2.095 216 L HA -0.017 4.344 4.340 0.035 0.000 0.204 216 L C 2.345 179.041 176.870 -0.290 0.000 1.080 216 L CA 1.720 56.401 54.840 -0.264 0.000 0.759 216 L CB -0.348 41.487 42.059 -0.372 0.000 0.914 216 L HN 0.004 nan 8.230 nan 0.000 0.439 217 K N -0.468 119.606 120.400 -0.543 0.000 2.148 217 K HA -0.232 4.109 4.320 0.035 0.000 0.204 217 K C 1.990 178.232 176.600 -0.597 0.000 1.050 217 K CA 1.492 57.070 56.287 -1.181 0.000 0.942 217 K CB 0.093 32.011 32.500 -0.971 0.000 0.724 217 K HN 0.364 nan 8.250 nan 0.000 0.446 218 E N 0.929 120.952 120.200 -0.295 0.000 2.152 218 E HA -0.139 4.232 4.350 0.035 0.000 0.192 218 E C -0.108 176.442 176.600 -0.083 0.000 0.983 218 E CA 1.157 57.465 56.400 -0.154 0.000 0.818 218 E CB 0.229 29.885 29.700 -0.072 0.000 0.758 218 E HN 0.163 nan 8.360 nan 0.000 0.467 219 D N -1.513 118.876 120.400 -0.019 0.000 2.714 219 D HA 0.159 4.820 4.640 0.035 0.000 0.264 219 D C -2.271 174.134 176.300 0.174 0.000 1.231 219 D CA -1.696 52.343 54.000 0.064 0.000 0.802 219 D CB 0.826 41.683 40.800 0.094 0.000 1.319 219 D HN -0.090 nan 8.370 nan 0.000 0.528 220 P HA -0.102 nan 4.420 nan 0.000 0.216 220 P C 1.361 178.855 177.300 0.323 0.000 1.150 220 P CA 1.242 64.530 63.100 0.313 0.000 0.837 220 P CB 0.329 32.218 31.700 0.315 0.000 0.786 221 T N -0.505 114.163 114.554 0.190 0.000 2.803 221 T HA -0.195 4.176 4.350 0.035 0.000 0.269 221 T C 1.854 176.612 174.700 0.096 0.000 1.052 221 T CA 1.464 63.648 62.100 0.138 0.000 1.136 221 T CB -0.524 68.387 68.868 0.070 0.000 0.864 221 T HN 0.075 nan 8.240 nan 0.000 0.467 222 R N 0.256 120.792 120.500 0.060 0.000 2.105 222 R HA -0.108 4.253 4.340 0.035 0.000 0.239 222 R C 0.795 176.904 176.300 -0.318 0.000 1.135 222 R CA 1.393 57.392 56.100 -0.167 0.000 0.967 222 R CB -0.358 29.809 30.300 -0.221 0.000 0.861 222 R HN 0.524 nan 8.270 nan 0.000 0.442 223 W N -0.135 121.230 121.300 0.108 0.000 3.015 223 W HA 0.449 5.130 4.660 0.035 0.000 0.429 223 W C 0.708 177.396 176.519 0.282 0.000 0.976 223 W CA -0.116 57.330 57.345 0.168 0.000 2.086 223 W CB 0.093 29.610 29.460 0.094 0.000 1.125 223 W HN 0.272 nan 8.180 nan 0.000 0.721 224 G N 0.837 109.852 108.800 0.359 0.000 2.390 224 G HA2 -0.405 3.576 3.960 0.035 0.000 0.299 224 G HA3 -0.405 3.576 3.960 0.035 0.000 0.299 224 G C 0.140 175.370 174.900 0.549 0.000 1.002 224 G CA 0.690 46.014 45.100 0.374 0.000 0.979 224 G HN 0.581 nan 8.290 nan 0.000 0.513 225 Y N -0.307 120.194 120.300 0.336 0.000 2.531 225 Y HA 0.153 4.725 4.550 0.036 0.000 0.249 225 Y C 2.350 178.413 175.900 0.273 0.000 1.168 225 Y CA 0.399 58.699 58.100 0.333 0.000 1.226 225 Y CB 0.442 39.100 38.460 0.331 0.000 1.177 225 Y HN 0.504 nan 8.280 nan 0.000 0.527 226 E N -0.682 119.671 120.200 0.256 0.000 2.265 226 E HA -0.220 4.151 4.350 0.035 0.000 0.196 226 E C 0.324 176.984 176.600 0.101 0.000 0.996 226 E CA 1.485 57.978 56.400 0.156 0.000 0.832 226 E CB -0.065 29.707 29.700 0.119 0.000 0.756 226 E HN 0.451 nan 8.360 nan 0.000 0.491 227 D N 1.074 121.521 120.400 0.079 0.000 2.348 227 D HA -0.017 4.644 4.640 0.035 0.000 0.211 227 D C 0.560 176.874 176.300 0.023 0.000 0.998 227 D CA -0.017 54.016 54.000 0.056 0.000 0.873 227 D CB -0.341 40.487 40.800 0.046 0.000 0.925 227 D HN 0.180 nan 8.370 nan 0.000 0.524 228 N N 1.119 119.759 118.700 -0.101 0.000 2.407 228 N HA -0.086 4.675 4.740 0.035 0.000 0.250 228 N C 0.219 175.767 175.510 0.062 0.000 1.236 228 N CA 0.252 53.164 53.050 -0.229 0.000 0.879 228 N CB 0.878 38.788 38.487 -0.962 0.000 1.088 228 N HN -0.068 nan 8.380 nan 0.000 0.450 229 L N 2.379 123.585 121.223 -0.029 0.000 2.993 229 L HA 0.057 4.418 4.340 0.035 0.000 0.264 229 L C 2.312 178.940 176.870 -0.404 0.000 1.154 229 L CA 0.454 55.198 54.840 -0.159 0.000 0.972 229 L CB -0.541 41.442 42.059 -0.127 0.000 1.373 229 L HN 0.794 nan 8.230 nan 0.000 0.564 230 T N -2.635 111.786 114.554 -0.220 0.000 2.977 230 T HA -0.218 4.153 4.350 0.035 0.000 0.271 230 T C 1.743 176.288 174.700 -0.259 0.000 1.105 230 T CA 0.963 62.943 62.100 -0.201 0.000 1.116 230 T CB -0.605 68.225 68.868 -0.063 0.000 0.878 230 T HN 0.559 nan 8.240 nan 0.000 0.509 231 W N 1.769 122.862 121.300 -0.344 0.000 2.421 231 W HA -0.077 4.604 4.660 0.035 0.000 0.270 231 W C 1.257 177.610 176.519 -0.276 0.000 1.233 231 W CA 0.562 57.588 57.345 -0.532 0.000 1.226 231 W CB -0.859 27.837 29.460 -1.273 0.000 1.121 231 W HN 0.364 nan 8.180 nan 0.000 0.579 232 Q N 0.723 119.895 119.800 -1.047 0.000 2.439 232 Q HA -0.177 4.184 4.340 0.035 0.000 0.211 232 Q C 1.705 177.477 176.000 -0.379 0.000 0.978 232 Q CA 1.613 56.862 55.803 -0.923 0.000 0.897 232 Q CB -0.027 28.144 28.738 -0.943 0.000 0.956 232 Q HN 0.421 nan 8.270 nan 0.000 0.483 233 Q N -0.576 119.065 119.800 -0.265 0.000 2.586 233 Q HA -0.051 4.310 4.340 0.035 0.000 0.243 233 Q C 0.756 176.706 176.000 -0.084 0.000 0.846 233 Q CA 1.047 56.763 55.803 -0.145 0.000 0.959 233 Q CB 0.612 29.272 28.738 -0.131 0.000 1.227 233 Q HN 0.361 nan 8.270 nan 0.000 0.611 234 D N -0.459 119.897 120.400 -0.073 0.000 2.339 234 D HA 0.004 4.665 4.640 0.035 0.000 0.217 234 D C -0.460 175.866 176.300 0.044 0.000 1.050 234 D CA 0.191 54.175 54.000 -0.026 0.000 0.856 234 D CB 0.055 40.849 40.800 -0.009 0.000 0.922 234 D HN 0.056 nan 8.370 nan 0.000 0.518 235 D N -0.523 119.927 120.400 0.084 0.000 2.702 235 D HA -0.298 4.364 4.640 0.035 0.000 0.233 235 D C -0.634 175.892 176.300 0.376 0.000 1.164 235 D CA 0.525 54.673 54.000 0.247 0.000 0.638 235 D CB -1.550 39.387 40.800 0.227 0.000 1.041 235 D HN 0.327 nan 8.370 nan 0.000 0.422 236 F N -3.888 116.223 119.950 0.268 0.000 3.018 236 F HA -0.187 4.361 4.527 0.035 0.000 0.287 236 F C 1.632 177.493 175.800 0.103 0.000 0.813 236 F CA 0.635 58.764 58.000 0.215 0.000 1.209 236 F CB -1.665 37.416 39.000 0.134 0.000 1.321 236 F HN 0.295 nan 8.300 nan 0.000 0.477 237 G N 0.543 109.472 108.800 0.215 0.000 3.353 237 G HA2 0.246 4.227 3.960 0.035 0.000 0.247 237 G HA3 0.246 4.227 3.960 0.035 0.000 0.247 237 G C 1.127 176.125 174.900 0.164 0.000 1.025 237 G CA 0.155 45.400 45.100 0.242 0.000 1.863 237 G HN 0.371 nan 8.290 nan 0.000 0.635 238 L N 1.834 123.055 121.223 -0.003 0.000 2.042 238 L HA -0.139 4.222 4.340 0.035 0.000 0.210 238 L C 2.796 179.572 176.870 -0.157 0.000 1.076 238 L CA 1.998 56.750 54.840 -0.147 0.000 0.749 238 L CB -0.359 41.408 42.059 -0.487 0.000 0.893 238 L HN 0.574 nan 8.230 nan 0.000 0.432 239 I N -3.503 116.938 120.570 -0.215 0.000 2.248 239 I HA -0.354 3.837 4.170 0.035 0.000 0.248 239 I C 2.167 178.186 176.117 -0.163 0.000 1.107 239 I CA 1.855 62.989 61.300 -0.275 0.000 1.373 239 I CB -1.072 36.698 38.000 -0.382 0.000 1.055 239 I HN 0.201 nan 8.210 nan 0.000 0.418 240 Y N 1.327 121.595 120.300 -0.052 0.000 2.243 240 Y HA 0.010 4.581 4.550 0.036 0.000 0.293 240 Y C 2.900 178.801 175.900 0.001 0.000 1.124 240 Y CA 1.103 59.200 58.100 -0.005 0.000 1.159 240 Y CB -0.421 38.052 38.460 0.022 0.000 1.008 240 Y HN -0.028 nan 8.280 nan 0.000 0.527 241 R N -0.102 120.495 120.500 0.161 0.000 2.096 241 R HA -0.148 4.213 4.340 0.035 0.000 0.240 241 R C 1.765 178.114 176.300 0.082 0.000 1.139 241 R CA 2.040 58.203 56.100 0.105 0.000 0.952 241 R CB -0.748 29.604 30.300 0.086 0.000 0.854 241 R HN 0.360 nan 8.270 nan 0.000 0.436 242 V N -1.371 118.570 119.914 0.045 0.000 3.421 242 V HA 0.189 4.330 4.120 0.035 0.000 0.316 242 V C -0.080 176.037 176.094 0.037 0.000 1.347 242 V CA -0.275 62.055 62.300 0.050 0.000 1.183 242 V CB -0.631 31.220 31.823 0.046 0.000 1.092 242 V HN 0.246 nan 8.190 nan 0.000 0.433 243 K N 0.469 120.891 120.400 0.038 0.000 3.156 243 K HA -0.195 4.146 4.320 0.035 0.000 0.266 243 K C 0.531 177.127 176.600 -0.006 0.000 0.966 243 K CA 0.609 56.916 56.287 0.032 0.000 0.719 243 K CB -1.858 30.681 32.500 0.065 0.000 1.333 243 K HN 0.974 nan 8.250 nan 0.000 0.468 244 A N 2.374 125.149 122.820 -0.075 0.000 2.454 244 A HA 0.182 4.523 4.320 0.035 0.000 0.260 244 A C 1.090 178.618 177.584 -0.093 0.000 1.106 244 A CA 0.068 52.043 52.037 -0.104 0.000 0.780 244 A CB 0.056 18.920 19.000 -0.226 0.000 1.044 244 A HN 0.602 nan 8.150 nan 0.000 0.498 245 N N 1.328 120.022 118.700 -0.010 0.000 2.217 245 N HA 0.034 4.795 4.740 0.035 0.000 0.239 245 N C -0.363 175.262 175.510 0.192 0.000 1.330 245 N CA 0.463 53.550 53.050 0.062 0.000 0.838 245 N CB 0.708 39.247 38.487 0.087 0.000 1.287 245 N HN 0.640 nan 8.380 nan 0.000 0.498 246 T N -0.804 113.824 114.554 0.124 0.000 2.893 246 T HA 0.659 5.030 4.350 0.035 0.000 0.293 246 T C -0.824 173.933 174.700 0.094 0.000 1.027 246 T CA -0.629 61.572 62.100 0.169 0.000 0.988 246 T CB 1.841 70.750 68.868 0.068 0.000 1.043 246 T HN 0.078 nan 8.240 nan 0.000 0.461 247 I N 2.656 123.347 120.570 0.202 0.000 2.460 247 I HA 0.550 4.741 4.170 0.035 0.000 0.298 247 I C 0.248 176.375 176.117 0.018 0.000 0.989 247 I CA -1.072 60.299 61.300 0.119 0.000 1.173 247 I CB 1.930 40.093 38.000 0.272 0.000 1.338 247 I HN 0.611 nan 8.210 nan 0.000 0.456 248 R N 5.329 125.790 120.500 -0.065 0.000 2.437 248 R HA 0.503 4.864 4.340 0.035 0.000 0.310 248 R C -1.565 174.731 176.300 -0.006 0.000 0.955 248 R CA -0.488 55.580 56.100 -0.054 0.000 0.851 248 R CB 0.999 31.210 30.300 -0.148 0.000 1.161 248 R HN 0.295 nan 8.270 nan 0.000 0.446 249 F N 2.648 122.485 119.950 -0.188 0.000 2.375 249 F HA 0.393 4.944 4.527 0.041 0.000 0.333 249 F C 0.515 176.233 175.800 -0.137 0.000 1.104 249 F CA -0.250 57.654 58.000 -0.160 0.000 1.149 249 F CB 1.351 40.203 39.000 -0.246 0.000 1.190 249 F HN 0.205 nan 8.300 nan 0.000 0.533 250 K N 2.827 123.255 120.400 0.046 0.000 2.752 250 K HA 0.582 4.923 4.320 0.035 0.000 0.199 250 K C -1.097 175.410 176.600 -0.155 0.000 1.069 250 K CA -0.270 55.963 56.287 -0.090 0.000 1.033 250 K CB 1.603 34.094 32.500 -0.016 0.000 1.229 250 K HN 0.640 nan 8.250 nan 0.000 0.572 251 A N 2.059 124.751 122.820 -0.214 0.000 2.320 251 A HA 0.793 5.134 4.320 0.035 0.000 0.334 251 A C -1.349 176.005 177.584 -0.383 0.000 1.147 251 A CA -0.491 51.461 52.037 -0.143 0.000 0.820 251 A CB 0.725 19.734 19.000 0.016 0.000 1.218 251 A HN 0.464 nan 8.150 nan 0.000 0.482 252 Y N 0.325 120.644 120.300 0.032 0.000 2.391 252 Y HA 0.505 5.077 4.550 0.037 0.000 0.341 252 Y C -0.307 175.589 175.900 -0.006 0.000 0.965 252 Y CA -0.453 57.657 58.100 0.016 0.000 1.067 252 Y CB 2.051 40.523 38.460 0.019 0.000 1.199 252 Y HN 0.481 nan 8.280 nan 0.000 0.450 253 L N 4.054 125.346 121.223 0.115 0.000 2.283 253 L HA 0.339 4.700 4.340 0.035 0.000 0.281 253 L C -0.736 176.251 176.870 0.195 0.000 1.033 253 L CA -0.480 54.384 54.840 0.040 0.000 0.848 253 L CB 0.707 42.568 42.059 -0.331 0.000 1.226 253 L HN 0.563 nan 8.230 nan 0.000 0.429 254 D N 1.193 121.714 120.400 0.202 0.000 2.317 254 D HA 0.090 4.751 4.640 0.035 0.000 0.234 254 D C 1.294 177.375 176.300 -0.364 0.000 1.112 254 D CA -0.225 53.801 54.000 0.044 0.000 0.840 254 D CB 1.693 42.545 40.800 0.087 0.000 1.078 254 D HN 0.493 nan 8.370 nan 0.000 0.486 255 S N 2.443 117.793 115.700 -0.584 0.000 2.441 255 S HA -0.217 4.274 4.470 0.035 0.000 0.242 255 S C 2.023 176.084 174.600 -0.899 0.000 1.018 255 S CA 1.110 58.604 58.200 -1.177 0.000 0.988 255 S CB -0.434 62.496 63.200 -0.451 0.000 0.778 255 S HN 0.386 nan 8.310 nan 0.000 0.498 256 V N 0.348 119.980 119.914 -0.469 0.000 2.490 256 V HA -0.140 4.001 4.120 0.035 0.000 0.250 256 V C 1.960 177.816 176.094 -0.396 0.000 1.061 256 V CA 1.730 63.826 62.300 -0.339 0.000 1.064 256 V CB -0.753 30.931 31.823 -0.231 0.000 0.670 256 V HN 0.662 nan 8.190 nan 0.000 0.461 257 Y N 0.218 120.228 120.300 -0.484 0.000 2.373 257 Y HA 0.029 4.601 4.550 0.036 0.000 0.293 257 Y C 1.125 176.782 175.900 -0.405 0.000 1.129 257 Y CA 1.357 59.189 58.100 -0.446 0.000 1.226 257 Y CB 0.071 38.259 38.460 -0.452 0.000 1.000 257 Y HN 0.539 nan 8.280 nan 0.000 0.549 258 F N -3.709 116.188 119.950 -0.089 0.000 2.564 258 F HA 0.526 5.077 4.527 0.041 0.000 0.329 258 F C -2.594 173.228 175.800 0.036 0.000 1.458 258 F CA -3.293 54.719 58.000 0.021 0.000 1.117 258 F CB 0.035 39.145 39.000 0.184 0.000 1.383 258 F HN -0.230 nan 8.300 nan 0.000 0.571 259 P HA -0.247 nan 4.420 nan 0.000 0.217 259 P C 1.191 178.511 177.300 0.032 0.000 1.162 259 P CA 2.512 65.558 63.100 -0.090 0.000 0.901 259 P CB 0.267 31.924 31.700 -0.072 0.000 0.793 260 E N -0.629 119.630 120.200 0.097 0.000 2.110 260 E HA -0.136 4.235 4.350 0.035 0.000 0.193 260 E C 2.094 178.799 176.600 0.176 0.000 0.988 260 E CA 1.132 57.603 56.400 0.118 0.000 0.804 260 E CB -0.650 29.119 29.700 0.115 0.000 0.745 260 E HN 0.185 nan 8.360 nan 0.000 0.458 261 A N 1.160 124.157 122.820 0.295 0.000 2.070 261 A HA 0.029 4.370 4.320 0.035 0.000 0.220 261 A C 1.682 179.460 177.584 0.322 0.000 1.159 261 A CA 1.318 53.567 52.037 0.353 0.000 0.656 261 A CB -0.062 19.255 19.000 0.529 0.000 0.800 261 A HN 0.205 nan 8.150 nan 0.000 0.453 262 A N -0.128 122.858 122.820 0.277 0.000 3.204 262 A HA 0.593 4.934 4.320 0.035 0.000 0.327 262 A C -0.537 177.102 177.584 0.092 0.000 0.998 262 A CA -0.376 51.774 52.037 0.189 0.000 0.891 262 A CB -0.002 19.115 19.000 0.196 0.000 1.061 262 A HN 0.174 nan 8.150 nan 0.000 0.478 263 L N 0.575 121.849 121.223 0.085 0.000 2.352 263 L HA 0.584 4.945 4.340 0.035 0.000 0.269 263 L C -2.287 174.612 176.870 0.048 0.000 1.034 263 L CA -2.172 52.699 54.840 0.051 0.000 0.806 263 L CB 0.916 43.003 42.059 0.047 0.000 1.244 263 L HN 0.187 nan 8.230 nan 0.000 0.447 264 P HA 0.147 nan 4.420 nan 0.000 0.263 264 P C 0.411 177.729 177.300 0.030 0.000 1.168 264 P CA 0.968 64.085 63.100 0.028 0.000 0.759 264 P CB 0.378 32.089 31.700 0.019 0.000 0.782 265 G N 1.353 110.170 108.800 0.028 0.000 2.137 265 G HA2 -0.263 3.718 3.960 0.035 0.000 0.237 265 G HA3 -0.263 3.718 3.960 0.035 0.000 0.237 265 G C 0.397 175.316 174.900 0.032 0.000 1.002 265 G CA -0.450 44.665 45.100 0.025 0.000 0.702 265 G HN 0.688 nan 8.290 nan 0.000 0.515 266 N N -0.255 118.472 118.700 0.044 0.000 2.305 266 N HA 0.075 4.836 4.740 0.035 0.000 0.232 266 N C 1.428 176.964 175.510 0.043 0.000 1.274 266 N CA 0.775 53.860 53.050 0.058 0.000 0.870 266 N CB 0.273 38.810 38.487 0.083 0.000 1.105 266 N HN 0.417 nan 8.380 nan 0.000 0.436 267 K N 0.865 121.294 120.400 0.048 0.000 2.276 267 K HA 0.126 4.467 4.320 0.035 0.000 0.198 267 K C 0.812 177.422 176.600 0.018 0.000 1.052 267 K CA 0.459 56.759 56.287 0.023 0.000 0.984 267 K CB 0.149 32.660 32.500 0.019 0.000 0.836 267 K HN 0.847 nan 8.250 nan 0.000 0.490 268 G N 1.233 110.072 108.800 0.066 0.000 2.710 268 G HA2 -0.209 3.772 3.960 0.035 0.000 0.668 268 G HA3 -0.209 3.772 3.960 0.035 0.000 0.668 268 G C -0.749 174.224 174.900 0.123 0.000 1.320 268 G CA -0.441 44.704 45.100 0.074 0.000 0.860 268 G HN 0.232 nan 8.290 nan 0.000 0.538 269 F N -1.298 118.670 119.950 0.029 0.000 2.522 269 F HA 0.911 5.456 4.527 0.030 0.000 0.324 269 F C 0.834 176.660 175.800 0.043 0.000 1.077 269 F CA -1.445 56.579 58.000 0.040 0.000 0.944 269 F CB 1.951 40.999 39.000 0.080 0.000 1.175 269 F HN 0.466 nan 8.300 nan 0.000 0.468 270 R N 0.668 121.203 120.500 0.059 0.000 2.531 270 R HA 0.281 4.642 4.340 0.035 0.000 0.316 270 R C -0.597 175.867 176.300 0.275 0.000 0.955 270 R CA -0.221 55.919 56.100 0.068 0.000 1.120 270 R CB 0.805 31.025 30.300 -0.134 0.000 1.361 270 R HN 0.718 nan 8.270 nan 0.000 0.534 271 Q N 0.490 120.471 119.800 0.302 0.000 2.423 271 Q HA 0.506 4.867 4.340 0.035 0.000 0.278 271 Q C -1.176 174.993 176.000 0.280 0.000 1.097 271 Q CA -0.928 55.033 55.803 0.263 0.000 0.809 271 Q CB 2.954 31.780 28.738 0.147 0.000 1.391 271 Q HN -0.089 nan 8.270 nan 0.000 0.428 272 I N 1.300 121.989 120.570 0.199 0.000 2.722 272 I HA 0.478 4.669 4.170 0.035 0.000 0.295 272 I C -0.499 175.693 176.117 0.125 0.000 1.161 272 I CA -0.369 61.038 61.300 0.179 0.000 1.032 272 I CB 1.967 40.101 38.000 0.224 0.000 1.244 272 I HN 0.796 nan 8.210 nan 0.000 0.421 273 S N 6.052 121.822 115.700 0.117 0.000 2.607 273 S HA 0.798 5.289 4.470 0.035 0.000 0.273 273 S C -1.277 173.426 174.600 0.172 0.000 1.148 273 S CA -0.701 57.579 58.200 0.133 0.000 0.833 273 S CB 2.333 65.552 63.200 0.033 0.000 1.130 273 S HN 0.396 nan 8.310 nan 0.000 0.470 274 I N 1.681 122.398 120.570 0.245 0.000 2.466 274 I HA 0.505 4.696 4.170 0.035 0.000 0.289 274 I C -1.103 175.154 176.117 0.235 0.000 1.026 274 I CA -0.791 60.651 61.300 0.238 0.000 1.078 274 I CB 1.684 39.855 38.000 0.285 0.000 1.249 274 I HN 0.612 nan 8.210 nan 0.000 0.429 275 I N 5.017 125.721 120.570 0.222 0.000 2.509 275 I HA 0.341 4.532 4.170 0.035 0.000 0.293 275 I C 0.029 176.306 176.117 0.266 0.000 1.020 275 I CA -0.587 60.846 61.300 0.222 0.000 1.088 275 I CB 2.423 40.523 38.000 0.168 0.000 1.267 275 I HN 0.502 nan 8.210 nan 0.000 0.430 276 T N 1.326 116.023 114.554 0.238 0.000 2.829 276 T HA 0.340 4.711 4.350 0.035 0.000 0.282 276 T C 0.216 175.027 174.700 0.184 0.000 0.990 276 T CA -0.643 61.586 62.100 0.215 0.000 1.028 276 T CB 1.000 69.983 68.868 0.192 0.000 0.951 276 T HN 0.626 nan 8.240 nan 0.000 0.460 277 N N 1.533 120.343 118.700 0.184 0.000 2.714 277 N HA -0.099 4.662 4.740 0.035 0.000 0.253 277 N C -2.483 173.093 175.510 0.110 0.000 1.024 277 N CA 0.462 53.597 53.050 0.142 0.000 0.726 277 N CB -1.184 37.359 38.487 0.094 0.000 0.908 277 N HN 0.631 nan 8.380 nan 0.000 0.542 278 P HA 0.215 nan 4.420 nan 0.000 0.274 278 P C 0.290 177.549 177.300 -0.069 0.000 1.237 278 P CA -0.305 62.804 63.100 0.015 0.000 0.793 278 P CB 1.013 32.667 31.700 -0.076 0.000 0.977 279 L N 0.873 122.047 121.223 -0.082 0.000 2.331 279 L HA 0.394 4.755 4.340 0.035 0.000 0.275 279 L C 1.128 177.896 176.870 -0.170 0.000 1.022 279 L CA -0.922 53.858 54.840 -0.100 0.000 0.812 279 L CB 0.912 42.934 42.059 -0.062 0.000 1.257 279 L HN 0.329 nan 8.230 nan 0.000 0.435 280 E N 0.779 120.888 120.200 -0.152 0.000 2.392 280 E HA 0.366 4.737 4.350 0.035 0.000 0.256 280 E C -0.182 176.364 176.600 -0.091 0.000 1.145 280 E CA -0.599 55.710 56.400 -0.152 0.000 0.929 280 E CB 0.785 30.461 29.700 -0.040 0.000 0.998 280 E HN 0.662 nan 8.360 nan 0.000 0.442 281 A N 1.829 124.609 122.820 -0.068 0.000 2.448 281 A HA 0.104 4.445 4.320 0.035 0.000 0.239 281 A C -0.094 177.468 177.584 -0.037 0.000 1.080 281 A CA 0.276 52.278 52.037 -0.058 0.000 0.779 281 A CB 0.302 19.276 19.000 -0.043 0.000 1.026 281 A HN 0.453 nan 8.150 nan 0.000 0.499 282 K N 0.281 120.655 120.400 -0.044 0.000 2.267 282 K HA 0.562 4.903 4.320 0.035 0.000 0.246 282 K C 0.798 177.373 176.600 -0.042 0.000 0.954 282 K CA -0.144 56.130 56.287 -0.022 0.000 0.824 282 K CB 2.003 34.495 32.500 -0.013 0.000 1.167 282 K HN 0.649 nan 8.250 nan 0.000 0.431 283 A N 1.577 124.388 122.820 -0.015 0.000 1.970 283 A HA -0.008 4.333 4.320 0.035 0.000 0.216 283 A C -0.020 177.336 177.584 -0.380 0.000 1.170 283 A CA 1.238 53.207 52.037 -0.113 0.000 0.645 283 A CB -0.296 18.731 19.000 0.044 0.000 0.816 283 A HN 0.719 nan 8.150 nan 0.000 0.447 284 H N -3.040 116.020 119.070 -0.017 0.000 2.865 284 H HA 0.376 4.953 4.556 0.035 0.000 0.362 284 H C -2.248 173.065 175.328 -0.024 0.000 1.114 284 H CA -1.603 54.433 56.048 -0.019 0.000 1.208 284 H CB 1.424 31.178 29.762 -0.014 0.000 1.727 284 H HN -0.129 nan 8.280 nan 0.000 0.534 285 P HA -0.191 nan 4.420 nan 0.000 0.217 285 P C 0.598 177.915 177.300 0.028 0.000 1.151 285 P CA 1.538 64.651 63.100 0.021 0.000 0.849 285 P CB 0.276 31.981 31.700 0.008 0.000 0.787 286 N N -1.561 117.169 118.700 0.049 0.000 2.467 286 N HA -0.039 4.722 4.740 0.035 0.000 0.184 286 N C -0.003 175.520 175.510 0.022 0.000 1.106 286 N CA -0.174 52.891 53.050 0.025 0.000 0.892 286 N CB -0.087 38.409 38.487 0.014 0.000 0.969 286 N HN 0.126 nan 8.380 nan 0.000 0.454 287 D N 1.462 121.889 120.400 0.045 0.000 2.378 287 D HA 0.065 4.726 4.640 0.035 0.000 0.238 287 D C -2.152 174.158 176.300 0.017 0.000 1.180 287 D CA -0.837 53.184 54.000 0.034 0.000 0.895 287 D CB 0.207 41.045 40.800 0.064 0.000 1.192 287 D HN 0.036 nan 8.370 nan 0.000 0.438 288 P HA 0.024 nan 4.420 nan 0.000 0.268 288 P C -0.310 176.994 177.300 0.006 0.000 1.208 288 P CA -0.133 62.971 63.100 0.008 0.000 0.777 288 P CB 0.490 32.195 31.700 0.008 0.000 0.875 289 N N 0.861 119.562 118.700 0.003 0.000 2.497 289 N HA 0.201 4.962 4.740 0.035 0.000 0.271 289 N C -0.856 174.657 175.510 0.005 0.000 1.142 289 N CA 0.055 53.104 53.050 -0.001 0.000 0.965 289 N CB 0.343 38.829 38.487 -0.003 0.000 1.077 289 N HN 0.037 nan 8.380 nan 0.000 0.462 290 V N 3.153 123.068 119.914 0.002 0.000 2.409 290 V HA 0.216 4.357 4.120 0.035 0.000 0.290 290 V C 0.295 176.394 176.094 0.008 0.000 1.017 290 V CA -0.885 61.422 62.300 0.013 0.000 0.841 290 V CB 1.308 33.143 31.823 0.020 0.000 1.003 290 V HN 0.475 nan 8.190 nan 0.000 0.426 291 K N 3.028 123.443 120.400 0.024 0.000 2.382 291 K HA 0.540 4.881 4.320 0.035 0.000 0.275 291 K C 0.390 177.022 176.600 0.054 0.000 1.009 291 K CA -0.087 56.220 56.287 0.033 0.000 0.970 291 K CB 1.084 33.617 32.500 0.056 0.000 0.934 291 K HN 0.793 nan 8.250 nan 0.000 0.479 292 A N 2.991 125.820 122.820 0.014 0.000 2.409 292 A HA 0.085 4.426 4.320 0.035 0.000 0.267 292 A C 0.196 177.994 177.584 0.356 0.000 1.127 292 A CA -0.059 51.994 52.037 0.027 0.000 0.795 292 A CB 0.124 18.770 19.000 -0.590 0.000 1.061 292 A HN 0.906 nan 8.150 nan 0.000 0.502 293 E N 1.275 121.747 120.200 0.453 0.000 2.676 293 E HA 0.043 4.414 4.350 0.035 0.000 0.225 293 E C -0.217 176.599 176.600 0.361 0.000 0.944 293 E CA -0.118 56.505 56.400 0.372 0.000 1.156 293 E CB 0.515 30.331 29.700 0.193 0.000 1.117 293 E HN 0.726 nan 8.360 nan 0.000 0.523 294 K N 1.191 121.846 120.400 0.424 0.000 2.180 294 K HA 0.082 4.423 4.320 0.035 0.000 0.251 294 K C 0.317 177.061 176.600 0.240 0.000 1.014 294 K CA -0.126 56.242 56.287 0.135 0.000 0.913 294 K CB 0.559 32.885 32.500 -0.289 0.000 1.008 294 K HN -0.096 nan 8.250 nan 0.000 0.490 295 D N -0.338 120.154 120.400 0.154 0.000 2.317 295 D HA -0.062 4.599 4.640 0.035 0.000 0.211 295 D C -0.241 176.242 176.300 0.305 0.000 0.966 295 D CA 1.266 55.381 54.000 0.192 0.000 0.876 295 D CB 0.050 40.934 40.800 0.141 0.000 0.927 295 D HN 0.333 nan 8.370 nan 0.000 0.519 296 Y N -0.686 119.669 120.300 0.093 0.000 2.597 296 Y HA 0.419 4.991 4.550 0.037 0.000 0.340 296 Y C -1.879 173.946 175.900 -0.126 0.000 1.097 296 Y CA -1.189 56.988 58.100 0.129 0.000 1.037 296 Y CB 1.239 39.853 38.460 0.256 0.000 1.305 296 Y HN -0.271 nan 8.280 nan 0.000 0.463 297 Y N 1.698 121.343 120.300 -1.093 0.000 2.558 297 Y HA 0.325 4.899 4.550 0.040 0.000 0.333 297 Y C -1.191 174.119 175.900 -0.983 0.000 1.125 297 Y CA -1.193 56.443 58.100 -0.775 0.000 1.039 297 Y CB 1.906 40.068 38.460 -0.497 0.000 1.331 297 Y HN 0.536 nan 8.280 nan 0.000 0.456 298 D N 3.624 123.855 120.400 -0.281 0.000 2.175 298 D HA 0.334 4.995 4.640 0.035 0.000 0.248 298 D C -1.801 174.426 176.300 -0.122 0.000 1.047 298 D CA -1.618 52.293 54.000 -0.148 0.000 0.883 298 D CB 1.601 42.425 40.800 0.040 0.000 1.180 298 D HN 0.161 nan 8.370 nan 0.000 0.438 299 P HA -0.284 nan 4.420 nan 0.000 0.219 299 P C 1.089 178.394 177.300 0.007 0.000 1.158 299 P CA 1.220 64.266 63.100 -0.092 0.000 0.895 299 P CB 0.211 31.864 31.700 -0.079 0.000 0.792 300 E N -0.456 119.744 120.200 0.000 0.000 2.171 300 E HA -0.244 4.127 4.350 0.035 0.000 0.197 300 E C 0.791 177.394 176.600 0.004 0.000 0.997 300 E CA 1.376 57.779 56.400 0.006 0.000 0.810 300 E CB -0.438 29.268 29.700 0.011 0.000 0.738 300 E HN 0.253 nan 8.360 nan 0.000 0.467 301 D N 0.025 120.436 120.400 0.019 0.000 2.328 301 D HA 0.100 4.761 4.640 0.035 0.000 0.226 301 D C 0.437 176.715 176.300 -0.037 0.000 1.066 301 D CA 0.364 54.389 54.000 0.043 0.000 0.861 301 D CB 0.281 41.178 40.800 0.161 0.000 0.912 301 D HN 0.223 nan 8.370 nan 0.000 0.521 305 H N -0.898 116.809 119.070 -2.272 0.000 2.958 305 H HA -0.169 4.442 4.556 0.092 0.000 0.274 305 H C -0.283 174.691 175.328 -0.590 0.000 1.184 305 H CA 1.284 56.487 56.048 -1.408 0.000 1.143 305 H CB -1.994 27.337 29.762 -0.718 0.000 1.297 305 H HN 0.624 nan 8.280 nan 0.000 0.356 306 S N -0.572 114.882 115.700 -0.410 0.000 2.652 306 S HA 0.618 5.109 4.470 0.035 0.000 0.270 306 S C 1.168 175.841 174.600 0.121 0.000 1.243 306 S CA 0.341 58.491 58.200 -0.084 0.000 0.999 306 S CB 2.685 65.829 63.200 -0.094 0.000 0.973 306 S HN 1.394 nan 8.310 nan 0.000 0.544 307 G N 0.655 109.510 108.800 0.092 0.000 2.855 307 G HA2 -0.025 3.956 3.960 0.035 0.000 0.352 307 G HA3 -0.025 3.956 3.960 0.035 0.000 0.352 307 G C -0.856 174.136 174.900 0.154 0.000 1.415 307 G CA -0.293 44.888 45.100 0.136 0.000 0.871 307 G HN 0.835 nan 8.290 nan 0.000 0.543 314 N N 2.686 121.350 118.700 -0.059 0.000 2.399 314 N HA 0.576 5.337 4.740 0.035 0.000 0.295 314 N C -1.088 174.408 175.510 -0.024 0.000 1.048 314 N CA -0.382 52.691 53.050 0.038 0.000 0.886 314 N CB 1.481 39.854 38.487 -0.190 0.000 1.185 314 N HN 0.421 nan 8.380 nan 0.000 0.487 315 R N 0.953 121.549 120.500 0.161 0.000 2.799 315 R HA 0.570 4.931 4.340 0.035 0.000 0.270 315 R C -2.744 173.704 176.300 0.246 0.000 1.010 315 R CA -1.570 54.583 56.100 0.089 0.000 0.916 315 R CB 0.719 31.061 30.300 0.069 0.000 1.228 315 R HN 0.291 nan 8.270 nan 0.000 0.469 316 P HA 0.074 nan 4.420 nan 0.000 0.271 316 P C -2.343 175.023 177.300 0.110 0.000 1.218 316 P CA -1.002 62.267 63.100 0.281 0.000 0.780 316 P CB 0.091 31.921 31.700 0.217 0.000 0.901 317 P HA 0.015 nan 4.420 nan 0.000 0.265 317 P C -0.640 176.539 177.300 -0.203 0.000 1.187 317 P CA 0.892 63.925 63.100 -0.112 0.000 0.766 317 P CB 0.352 32.009 31.700 -0.072 0.000 0.820 318 I N 4.162 124.477 120.570 -0.426 0.000 2.439 318 I HA 0.301 4.492 4.170 0.035 0.000 0.285 318 I C 0.815 176.836 176.117 -0.161 0.000 1.021 318 I CA -0.973 60.126 61.300 -0.335 0.000 1.091 318 I CB 1.282 38.965 38.000 -0.527 0.000 1.242 318 I HN 0.250 nan 8.210 nan 0.000 0.439 324 Q N 0.119 119.901 119.800 -0.029 0.000 2.423 324 Q HA 0.674 5.035 4.340 0.035 0.000 0.278 324 Q C -1.407 174.609 176.000 0.028 0.000 1.097 324 Q CA -0.361 55.450 55.803 0.013 0.000 0.809 324 Q CB 2.308 31.071 28.738 0.041 0.000 1.391 324 Q HN -0.021 nan 8.270 nan 0.000 0.428 325 T N 2.553 117.147 114.554 0.067 0.000 2.890 325 T HA 0.288 4.659 4.350 0.035 0.000 0.295 325 T C -1.286 173.519 174.700 0.176 0.000 0.993 325 T CA -0.740 61.428 62.100 0.114 0.000 0.979 325 T CB 1.179 70.102 68.868 0.091 0.000 0.967 325 T HN 0.396 nan 8.240 nan 0.000 0.441 326 E N 2.428 122.733 120.200 0.175 0.000 2.259 326 E HA 0.191 4.562 4.350 0.035 0.000 0.281 326 E C -0.073 176.614 176.600 0.146 0.000 1.027 326 E CA -0.332 56.171 56.400 0.172 0.000 0.838 326 E CB 1.485 31.294 29.700 0.183 0.000 1.066 326 E HN 0.630 nan 8.360 nan 0.000 0.401 327 E N 3.738 124.003 120.200 0.108 0.000 2.174 327 E HA 0.213 4.584 4.350 0.035 0.000 0.282 327 E C -0.603 175.940 176.600 -0.094 0.000 0.992 327 E CA -0.593 55.733 56.400 -0.122 0.000 0.803 327 E CB 0.643 30.284 29.700 -0.098 0.000 1.090 327 E HN 0.271 nan 8.360 nan 0.000 0.396 328 I N 4.508 124.978 120.570 -0.166 0.000 2.339 328 I HA 0.276 4.467 4.170 0.035 0.000 0.290 328 I C -0.345 175.721 176.117 -0.086 0.000 0.994 328 I CA -0.723 60.538 61.300 -0.064 0.000 1.191 328 I CB 1.016 38.991 38.000 -0.042 0.000 1.343 328 I HN 0.481 nan 8.210 nan 0.000 0.458 329 N N 7.606 126.282 118.700 -0.040 0.000 2.342 329 N HA 0.629 5.390 4.740 0.035 0.000 0.293 329 N C -0.715 174.756 175.510 -0.065 0.000 1.026 329 N CA -0.346 52.683 53.050 -0.035 0.000 0.857 329 N CB 2.953 41.435 38.487 -0.008 0.000 1.256 329 N HN 0.453 nan 8.380 nan 0.000 0.484 330 I N 1.646 122.134 120.570 -0.136 0.000 2.730 330 I HA 0.427 4.618 4.170 0.035 0.000 0.298 330 I C -0.816 175.169 176.117 -0.219 0.000 1.089 330 I CA -0.703 60.400 61.300 -0.328 0.000 1.041 330 I CB 2.568 39.996 38.000 -0.954 0.000 1.235 330 I HN 0.145 nan 8.210 nan 0.000 0.423 331 L N 5.177 126.294 121.223 -0.177 0.000 2.356 331 L HA 0.528 4.889 4.340 0.035 0.000 0.277 331 L C -1.185 175.744 176.870 0.098 0.000 0.996 331 L CA -0.313 54.491 54.840 -0.061 0.000 0.822 331 L CB 1.590 43.620 42.059 -0.047 0.000 1.256 331 L HN 0.412 nan 8.230 nan 0.000 0.413 332 F N 1.355 121.237 119.950 -0.113 0.000 2.426 332 F HA 0.371 4.917 4.527 0.033 0.000 0.348 332 F C 0.214 175.845 175.800 -0.283 0.000 1.124 332 F CA -0.859 56.965 58.000 -0.293 0.000 1.008 332 F CB 2.321 41.072 39.000 -0.416 0.000 1.139 332 F HN 0.353 nan 8.300 nan 0.000 0.452 333 T N 4.765 119.225 114.554 -0.157 0.000 2.758 333 T HA 0.391 4.762 4.350 0.035 0.000 0.285 333 T C -0.347 174.196 174.700 -0.262 0.000 0.981 333 T CA -0.263 61.784 62.100 -0.089 0.000 0.965 333 T CB 0.570 69.428 68.868 -0.017 0.000 0.927 333 T HN 0.188 nan 8.240 nan 0.000 0.448 334 F N 0.000 119.929 119.950 -0.035 0.000 2.286 334 F HA 0.000 4.550 4.527 0.038 0.000 0.279 334 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 334 F CB 0.000 38.958 39.000 -0.071 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574