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 3a37_1_A DATA FIRST_RESID 5 DATA SEQUENCE VEPNLHSLIT STTHKWIFVG GKGGVGKTTS SCSIAIQMAL SQPNKQFLLI DATA SEQUENCE STDPAHNLSD AFGEKFGKDA RKVTGMNNLS CMEIDPSAAX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXADLTGSIP GIDEALSFME VMKHIKRQEQ DATA SEQUENCE DEGETFDTVI FDTAPTGHTL RFLQLPNTLS KLLEKFGEIT NKLGPMLNSF DATA SEQUENCE MGAGNVDISG KLNELKANVE TIRQQFTDPD LTTFVCVCIS EFLSLYETER DATA SEQUENCE LIQELISYDM DVNSIIVNQL LFAENDQEHN CKRCQARWKM QKKYLDQIDE DATA SEQUENCE LYEDFHVVKM PLCAGEIRGL NNLTKFSQFL NKEYNPITDG KVIYEL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.189 176.094 0.158 0.000 1.182 5 V CA 0.000 62.349 62.300 0.081 0.000 1.235 5 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 6 E N 5.053 125.402 120.200 0.249 0.000 2.316 6 E HA 0.214 4.563 4.350 -0.002 0.000 0.275 6 E C -2.043 174.721 176.600 0.273 0.000 1.029 6 E CA -1.649 54.884 56.400 0.221 0.000 0.871 6 E CB 1.298 31.092 29.700 0.157 0.000 1.022 6 E HN 0.465 nan 8.360 nan 0.000 0.418 7 P HA -0.041 nan 4.420 nan 0.000 0.232 7 P C -1.297 176.060 177.300 0.095 0.000 1.738 7 P CA 0.459 63.648 63.100 0.149 0.000 0.948 7 P CB -0.398 31.374 31.700 0.121 0.000 1.943 8 N N -0.120 118.608 118.700 0.046 0.000 3.179 8 N HA 0.175 4.914 4.740 -0.002 0.000 0.250 8 N C -0.492 174.904 175.510 -0.190 0.000 1.507 8 N CA -0.822 52.209 53.050 -0.032 0.000 0.883 8 N CB 0.564 39.049 38.487 -0.003 0.000 1.435 8 N HN -0.165 nan 8.380 nan 0.000 0.532 9 L N 0.363 121.495 121.223 -0.152 0.000 2.818 9 L HA 0.149 4.488 4.340 -0.002 0.000 0.243 9 L C 1.703 178.461 176.870 -0.186 0.000 1.185 9 L CA -0.177 54.532 54.840 -0.218 0.000 0.988 9 L CB -0.797 41.168 42.059 -0.158 0.000 1.292 9 L HN 0.683 nan 8.230 nan 0.000 0.519 10 H N 1.622 120.570 119.070 -0.204 0.000 2.251 10 H HA -0.255 4.300 4.556 -0.002 0.000 0.294 10 H C 2.419 177.658 175.328 -0.148 0.000 1.078 10 H CA 2.383 58.343 56.048 -0.147 0.000 1.246 10 H CB 0.052 29.752 29.762 -0.102 0.000 1.358 10 H HN 0.361 nan 8.280 nan 0.000 0.488 11 S N 0.079 115.583 115.700 -0.328 0.000 2.420 11 S HA -0.170 4.299 4.470 -0.002 0.000 0.237 11 S C 2.294 176.711 174.600 -0.305 0.000 1.023 11 S CA 1.459 59.475 58.200 -0.308 0.000 0.991 11 S CB -0.658 62.479 63.200 -0.104 0.000 0.792 11 S HN 0.505 nan 8.310 nan 0.000 0.488 12 L N 0.393 121.429 121.223 -0.312 0.000 2.084 12 L HA 0.182 4.521 4.340 -0.002 0.000 0.202 12 L C 2.482 179.173 176.870 -0.298 0.000 1.074 12 L CA 1.237 55.873 54.840 -0.341 0.000 0.757 12 L CB -0.452 41.430 42.059 -0.295 0.000 0.918 12 L HN 0.322 nan 8.230 nan 0.000 0.444 13 I N -0.037 120.371 120.570 -0.269 0.000 2.248 13 I HA -0.351 3.818 4.170 -0.002 0.000 0.248 13 I C 2.241 178.221 176.117 -0.228 0.000 1.107 13 I CA 1.777 62.935 61.300 -0.237 0.000 1.373 13 I CB -0.249 37.634 38.000 -0.196 0.000 1.055 13 I HN 0.276 nan 8.210 nan 0.000 0.418 14 T N -0.659 113.712 114.554 -0.305 0.000 3.014 14 T HA -0.010 4.339 4.350 -0.002 0.000 0.263 14 T C 1.012 175.618 174.700 -0.158 0.000 1.078 14 T CA 0.313 62.254 62.100 -0.266 0.000 1.135 14 T CB -0.070 68.509 68.868 -0.481 0.000 0.895 14 T HN 0.308 nan 8.240 nan 0.000 0.480 15 S N 0.951 116.547 115.700 -0.173 0.000 2.553 15 S HA -0.052 4.417 4.470 -0.002 0.000 0.293 15 S C 1.157 175.755 174.600 -0.002 0.000 1.296 15 S CA 0.591 58.736 58.200 -0.091 0.000 1.046 15 S CB 0.534 63.619 63.200 -0.192 0.000 0.810 15 S HN 0.341 nan 8.310 nan 0.000 0.505 16 T N 2.383 116.962 114.554 0.041 0.000 3.043 16 T HA 0.207 4.556 4.350 -0.002 0.000 0.272 16 T C 1.324 176.061 174.700 0.063 0.000 0.990 16 T CA 0.509 62.635 62.100 0.042 0.000 0.897 16 T CB -0.046 68.836 68.868 0.023 0.000 1.111 16 T HN 0.678 nan 8.240 nan 0.000 0.529 17 T N -0.112 114.523 114.554 0.135 0.000 3.023 17 T HA 0.212 4.560 4.350 -0.002 0.000 0.249 17 T C 0.164 174.936 174.700 0.120 0.000 1.050 17 T CA 0.130 62.308 62.100 0.130 0.000 1.088 17 T CB -0.110 68.840 68.868 0.137 0.000 0.946 17 T HN 0.391 nan 8.240 nan 0.000 0.480 18 H N 1.161 120.231 119.070 0.000 0.000 2.652 18 H HA 0.457 5.012 4.556 -0.002 0.000 0.349 18 H C 0.891 176.161 175.328 -0.096 0.000 1.099 18 H CA 0.187 56.231 56.048 -0.007 0.000 1.417 18 H CB 1.115 30.878 29.762 0.001 0.000 1.457 18 H HN 0.176 nan 8.280 nan 0.000 0.568 19 K N 1.408 121.751 120.400 -0.095 0.000 2.502 19 K HA 0.142 4.460 4.320 -0.002 0.000 0.211 19 K C -0.844 175.243 176.600 -0.855 0.000 1.259 19 K CA 0.011 55.995 56.287 -0.504 0.000 0.983 19 K CB 0.969 33.094 32.500 -0.624 0.000 1.054 19 K HN 0.478 nan 8.250 nan 0.000 0.572 20 W N 1.867 123.158 121.300 -0.015 0.000 2.687 20 W HA 0.489 5.148 4.660 -0.001 0.000 0.328 20 W C -0.912 175.494 176.519 -0.188 0.000 1.012 20 W CA -0.474 56.771 57.345 -0.167 0.000 1.262 20 W CB 0.811 30.180 29.460 -0.151 0.000 1.331 20 W HN -0.242 nan 8.180 nan 0.000 0.433 21 I N 3.445 123.936 120.570 -0.132 0.000 2.436 21 I HA 0.457 4.626 4.170 -0.002 0.000 0.289 21 I C -0.881 175.116 176.117 -0.200 0.000 1.010 21 I CA -0.994 60.260 61.300 -0.078 0.000 1.098 21 I CB 1.217 39.176 38.000 -0.068 0.000 1.266 21 I HN 0.144 nan 8.210 nan 0.000 0.434 22 F N 5.012 125.001 119.950 0.065 0.000 2.422 22 F HA 0.543 5.069 4.527 -0.001 0.000 0.333 22 F C 0.130 175.651 175.800 -0.465 0.000 1.095 22 F CA -0.779 57.214 58.000 -0.012 0.000 1.038 22 F CB 1.914 41.040 39.000 0.209 0.000 1.156 22 F HN 0.010 nan 8.300 nan 0.000 0.483 23 V N 2.744 122.528 119.914 -0.218 0.000 2.357 23 V HA 0.651 4.769 4.120 -0.002 0.000 0.281 23 V C 0.083 176.004 176.094 -0.288 0.000 1.015 23 V CA -0.577 61.501 62.300 -0.369 0.000 0.827 23 V CB 1.025 32.749 31.823 -0.164 0.000 1.018 23 V HN 0.910 nan 8.190 nan 0.000 0.432 24 G N 2.097 110.614 108.800 -0.472 0.000 2.568 24 G HA2 0.822 4.781 3.960 -0.002 0.000 0.313 24 G HA3 0.822 4.781 3.960 -0.002 0.000 0.313 24 G C -0.199 174.747 174.900 0.077 0.000 1.227 24 G CA -0.711 44.416 45.100 0.044 0.000 0.979 24 G HN 1.193 nan 8.290 nan 0.000 0.486 25 G N 0.039 108.900 108.800 0.101 0.000 1.882 25 G HA2 0.307 4.266 3.960 -0.002 0.000 0.256 25 G HA3 0.307 4.266 3.960 -0.002 0.000 0.256 25 G C -0.653 174.273 174.900 0.042 0.000 2.065 25 G CA -0.787 44.351 45.100 0.064 0.000 0.882 25 G HN 0.574 nan 8.290 nan 0.000 0.574 26 K N 0.855 121.277 120.400 0.037 0.000 2.258 26 K HA 0.624 4.943 4.320 -0.002 0.000 0.264 26 K C 0.892 177.505 176.600 0.021 0.000 1.007 26 K CA 1.142 57.442 56.287 0.021 0.000 0.941 26 K CB 0.968 33.475 32.500 0.010 0.000 0.966 26 K HN 1.924 nan 8.250 nan 0.000 0.480 27 G N 0.666 109.476 108.800 0.017 0.000 2.699 27 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.686 27 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.686 27 G C 0.082 174.989 174.900 0.011 0.000 1.301 27 G CA -0.608 44.501 45.100 0.016 0.000 0.816 27 G HN 0.774 nan 8.290 nan 0.000 0.595 28 G N -0.316 108.488 108.800 0.006 0.000 3.102 28 G HA2 0.523 4.482 3.960 -0.002 0.000 0.264 28 G HA3 0.523 4.482 3.960 -0.002 0.000 0.264 28 G C 1.436 176.335 174.900 -0.002 0.000 0.788 28 G CA 1.152 46.252 45.100 0.000 0.000 2.029 28 G HN 2.035 nan 8.290 nan 0.000 0.608 29 V N -0.497 119.418 119.914 0.003 0.000 2.500 29 V HA 0.558 4.676 4.120 -0.002 0.000 0.243 29 V C 1.492 177.588 176.094 0.003 0.000 1.039 29 V CA 1.342 63.645 62.300 0.005 0.000 1.053 29 V CB -0.029 31.800 31.823 0.011 0.000 0.695 29 V HN 1.023 nan 8.190 nan 0.000 0.463 30 G N -0.049 108.751 108.800 0.000 0.000 2.665 30 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.220 30 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.220 30 G C 0.755 175.656 174.900 0.001 0.000 1.002 30 G CA 0.272 45.372 45.100 -0.001 0.000 0.893 30 G HN 0.320 nan 8.290 nan 0.000 0.586 31 K N 0.713 121.111 120.400 -0.002 0.000 2.015 31 K HA -0.148 4.171 4.320 -0.002 0.000 0.216 31 K C 2.272 178.863 176.600 -0.016 0.000 1.052 31 K CA 2.499 58.781 56.287 -0.007 0.000 0.937 31 K CB -0.678 31.826 32.500 0.006 0.000 0.719 31 K HN 0.327 nan 8.250 nan 0.000 0.446 32 T N 0.568 115.112 114.554 -0.018 0.000 2.674 32 T HA -0.121 4.228 4.350 -0.002 0.000 0.265 32 T C 1.995 176.659 174.700 -0.060 0.000 1.039 32 T CA 2.120 64.200 62.100 -0.034 0.000 1.150 32 T CB -0.649 68.196 68.868 -0.038 0.000 0.864 32 T HN 0.361 nan 8.240 nan 0.000 0.427 33 T N 2.033 116.552 114.554 -0.058 0.000 2.665 33 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 33 T C 2.398 177.100 174.700 0.003 0.000 1.035 33 T CA 1.674 63.742 62.100 -0.053 0.000 1.151 33 T CB -0.506 68.336 68.868 -0.043 0.000 0.862 33 T HN 0.340 nan 8.240 nan 0.000 0.438 34 S N 0.988 116.699 115.700 0.019 0.000 2.382 34 S HA -0.091 4.378 4.470 -0.002 0.000 0.228 34 S C 2.472 177.046 174.600 -0.044 0.000 1.027 34 S CA 1.039 59.240 58.200 0.002 0.000 0.991 34 S CB -0.374 62.819 63.200 -0.012 0.000 0.823 34 S HN 0.419 nan 8.310 nan 0.000 0.469 35 S N 0.937 116.607 115.700 -0.049 0.000 2.351 35 S HA -0.161 4.307 4.470 -0.002 0.000 0.220 35 S C 2.248 176.818 174.600 -0.050 0.000 1.035 35 S CA 1.397 59.564 58.200 -0.055 0.000 1.031 35 S CB -0.669 62.511 63.200 -0.035 0.000 0.928 35 S HN 0.643 nan 8.310 nan 0.000 0.433 36 C N 1.418 120.685 119.300 -0.055 0.000 2.398 36 C HA -0.090 4.369 4.460 -0.002 0.000 0.276 36 C C 3.081 178.060 174.990 -0.018 0.000 1.222 36 C CA 1.103 60.100 59.018 -0.035 0.000 1.746 36 C CB -1.609 25.948 27.740 -0.305 0.000 2.039 36 C HN 0.570 nan 8.230 nan 0.000 0.470 37 S N 0.817 116.490 115.700 -0.045 0.000 2.359 37 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 37 S C 1.672 176.213 174.600 -0.099 0.000 1.035 37 S CA 1.526 59.693 58.200 -0.055 0.000 1.018 37 S CB -0.416 62.759 63.200 -0.042 0.000 0.876 37 S HN 0.569 nan 8.310 nan 0.000 0.448 38 I N 1.701 122.206 120.570 -0.108 0.000 2.163 38 I HA -0.274 3.895 4.170 -0.002 0.000 0.243 38 I C 2.755 178.762 176.117 -0.183 0.000 1.085 38 I CA 1.198 62.410 61.300 -0.145 0.000 1.347 38 I CB -0.592 37.327 38.000 -0.135 0.000 1.044 38 I HN 0.286 nan 8.210 nan 0.000 0.408 39 A N 1.205 123.938 122.820 -0.146 0.000 1.865 39 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 39 A C 2.272 179.726 177.584 -0.216 0.000 1.191 39 A CA 1.793 53.727 52.037 -0.172 0.000 0.623 39 A CB -0.938 18.026 19.000 -0.061 0.000 0.826 39 A HN 0.392 nan 8.150 nan 0.000 0.444 40 I N -1.164 119.348 120.570 -0.097 0.000 2.127 40 I HA -0.304 3.865 4.170 -0.002 0.000 0.241 40 I C 2.797 178.812 176.117 -0.170 0.000 1.075 40 I CA 1.902 63.152 61.300 -0.083 0.000 1.334 40 I CB -0.532 37.472 38.000 0.006 0.000 1.040 40 I HN 0.360 nan 8.210 nan 0.000 0.405 41 Q N 0.760 120.457 119.800 -0.172 0.000 2.077 41 Q HA -0.251 4.088 4.340 -0.002 0.000 0.206 41 Q C 2.211 178.059 176.000 -0.254 0.000 0.989 41 Q CA 2.084 57.776 55.803 -0.185 0.000 0.853 41 Q CB -0.288 28.347 28.738 -0.171 0.000 0.907 41 Q HN 0.414 nan 8.270 nan 0.000 0.418 42 M N -1.346 118.023 119.600 -0.385 0.000 2.099 42 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 42 M C 1.982 177.801 176.300 -0.801 0.000 1.067 42 M CA 1.575 56.528 55.300 -0.579 0.000 1.124 42 M CB -0.265 31.872 32.600 -0.770 0.000 1.353 42 M HN 0.342 nan 8.290 nan 0.000 0.410 43 A N 0.418 122.672 122.820 -0.944 0.000 1.865 43 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 43 A C 1.986 179.471 177.584 -0.166 0.000 1.191 43 A CA 1.548 53.247 52.037 -0.564 0.000 0.623 43 A CB -1.136 17.705 19.000 -0.265 0.000 0.826 43 A HN 0.522 nan 8.150 nan 0.000 0.444 44 L N 0.441 121.571 121.223 -0.156 0.000 2.131 44 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 44 L C 2.480 179.318 176.870 -0.054 0.000 1.092 44 L CA 1.578 56.373 54.840 -0.075 0.000 0.759 44 L CB -0.396 41.619 42.059 -0.073 0.000 0.903 44 L HN 0.566 nan 8.230 nan 0.000 0.435 45 S N -1.969 113.681 115.700 -0.082 0.000 2.593 45 S HA 0.040 4.509 4.470 -0.002 0.000 0.217 45 S C 0.821 175.420 174.600 -0.001 0.000 0.966 45 S CA -0.127 58.048 58.200 -0.042 0.000 0.914 45 S CB 0.153 63.319 63.200 -0.057 0.000 0.776 45 S HN 0.453 nan 8.310 nan 0.000 0.523 46 Q N 0.547 120.372 119.800 0.041 0.000 3.180 46 Q HA 0.255 4.594 4.340 -0.002 0.000 0.317 46 Q C -2.452 173.644 176.000 0.160 0.000 0.824 46 Q CA -1.630 54.247 55.803 0.124 0.000 0.926 46 Q CB 1.411 30.291 28.738 0.237 0.000 1.487 46 Q HN 0.205 nan 8.270 nan 0.000 0.389 47 P HA -0.248 nan 4.420 nan 0.000 0.217 47 P C 0.944 178.277 177.300 0.054 0.000 1.148 47 P CA 1.370 64.511 63.100 0.069 0.000 0.828 47 P CB 0.122 31.843 31.700 0.034 0.000 0.783 48 N N -0.161 118.563 118.700 0.039 0.000 2.223 48 N HA -0.135 4.604 4.740 -0.002 0.000 0.185 48 N C 0.538 176.033 175.510 -0.026 0.000 1.016 48 N CA 1.269 54.321 53.050 0.005 0.000 0.863 48 N CB -0.469 38.019 38.487 0.001 0.000 0.983 48 N HN 0.229 nan 8.380 nan 0.000 0.429 49 K N -0.513 119.874 120.400 -0.022 0.000 2.210 49 K HA 0.325 4.644 4.320 -0.002 0.000 0.236 49 K C -0.514 175.950 176.600 -0.226 0.000 1.016 49 K CA -0.729 55.453 56.287 -0.176 0.000 0.913 49 K CB 0.893 33.205 32.500 -0.313 0.000 1.141 49 K HN -0.157 nan 8.250 nan 0.000 0.462 50 Q N 0.708 120.259 119.800 -0.414 0.000 2.312 50 Q HA 0.464 4.803 4.340 -0.002 0.000 0.263 50 Q C -1.754 173.970 176.000 -0.461 0.000 0.995 50 Q CA -0.341 55.299 55.803 -0.270 0.000 0.853 50 Q CB 0.932 29.545 28.738 -0.209 0.000 1.300 50 Q HN 0.363 nan 8.270 nan 0.000 0.448 51 F N 2.193 122.204 119.950 0.102 0.000 2.551 51 F HA 0.527 5.052 4.527 -0.002 0.000 0.316 51 F C -0.723 175.084 175.800 0.010 0.000 1.089 51 F CA -0.965 57.057 58.000 0.037 0.000 0.915 51 F CB 1.636 40.605 39.000 -0.052 0.000 1.186 51 F HN 0.267 nan 8.300 nan 0.000 0.456 52 L N 5.233 126.410 121.223 -0.077 0.000 2.372 52 L HA 0.559 4.897 4.340 -0.002 0.000 0.274 52 L C -1.897 174.773 176.870 -0.334 0.000 0.988 52 L CA -0.878 53.687 54.840 -0.458 0.000 0.833 52 L CB 1.574 42.844 42.059 -1.315 0.000 1.236 52 L HN 0.632 nan 8.230 nan 0.000 0.410 53 L N 6.983 128.055 121.223 -0.252 0.000 2.277 53 L HA 0.542 4.881 4.340 -0.002 0.000 0.284 53 L C -0.748 176.009 176.870 -0.187 0.000 1.028 53 L CA 0.030 54.752 54.840 -0.196 0.000 0.835 53 L CB 1.201 43.191 42.059 -0.116 0.000 1.215 53 L HN 0.631 nan 8.230 nan 0.000 0.425 54 I N 3.390 123.873 120.570 -0.146 0.000 2.493 54 I HA 0.591 4.760 4.170 -0.002 0.000 0.298 54 I C -0.318 175.851 176.117 0.086 0.000 0.998 54 I CA 0.018 61.300 61.300 -0.030 0.000 1.137 54 I CB 1.829 39.842 38.000 0.021 0.000 1.310 54 I HN 0.678 nan 8.210 nan 0.000 0.445 55 S N 3.100 118.849 115.700 0.082 0.000 2.677 55 S HA 0.579 5.048 4.470 -0.002 0.000 0.304 55 S C 0.132 174.795 174.600 0.105 0.000 1.108 55 S CA -0.359 57.903 58.200 0.103 0.000 0.944 55 S CB 2.054 65.295 63.200 0.068 0.000 1.127 55 S HN 0.741 nan 8.310 nan 0.000 0.511 56 T N 0.621 115.230 114.554 0.091 0.000 2.969 56 T HA 0.225 4.574 4.350 -0.002 0.000 0.258 56 T C -0.391 174.320 174.700 0.020 0.000 0.962 56 T CA -0.263 61.875 62.100 0.063 0.000 0.903 56 T CB -0.036 68.886 68.868 0.090 0.000 1.177 56 T HN 0.624 nan 8.240 nan 0.000 0.511 57 D N 3.013 123.425 120.400 0.019 0.000 2.502 57 D HA 0.029 4.668 4.640 -0.002 0.000 0.249 57 D C -1.716 174.533 176.300 -0.086 0.000 1.188 57 D CA -1.434 52.559 54.000 -0.010 0.000 0.890 57 D CB 1.564 42.370 40.800 0.010 0.000 1.140 57 D HN 0.085 nan 8.370 nan 0.000 0.505 58 P HA -0.100 nan 4.420 nan 0.000 0.219 58 P C 0.841 177.987 177.300 -0.256 0.000 1.146 58 P CA 1.031 64.015 63.100 -0.193 0.000 0.808 58 P CB 0.158 31.806 31.700 -0.087 0.000 0.779 59 A N -1.107 121.653 122.820 -0.101 0.000 2.225 59 A HA -0.179 4.140 4.320 -0.002 0.000 0.215 59 A C 0.239 177.873 177.584 0.082 0.000 1.164 59 A CA 0.656 52.689 52.037 -0.007 0.000 0.710 59 A CB -1.361 17.652 19.000 0.022 0.000 0.780 59 A HN 0.277 nan 8.150 nan 0.000 0.473 60 H N -0.316 118.798 119.070 0.073 0.000 2.765 60 H HA -0.125 4.430 4.556 -0.002 0.000 0.332 60 H C 0.936 176.322 175.328 0.096 0.000 1.180 60 H CA 0.863 56.970 56.048 0.097 0.000 1.142 60 H CB -1.630 28.195 29.762 0.105 0.000 1.576 60 H HN 0.902 nan 8.280 nan 0.000 0.420 61 N N 0.612 119.402 118.700 0.151 0.000 2.250 61 N HA -0.063 4.675 4.740 -0.002 0.000 0.181 61 N C 1.985 177.559 175.510 0.108 0.000 1.017 61 N CA 0.678 53.789 53.050 0.101 0.000 0.866 61 N CB -0.345 38.172 38.487 0.050 0.000 0.985 61 N HN 0.486 nan 8.380 nan 0.000 0.429 62 L N 0.514 121.815 121.223 0.131 0.000 2.141 62 L HA -0.024 4.315 4.340 -0.002 0.000 0.209 62 L C 2.285 179.362 176.870 0.344 0.000 1.094 62 L CA 0.832 55.755 54.840 0.139 0.000 0.763 62 L CB -0.395 41.660 42.059 -0.006 0.000 0.908 62 L HN 0.152 nan 8.230 nan 0.000 0.437 63 S N -0.198 115.750 115.700 0.414 0.000 2.355 63 S HA -0.209 4.260 4.470 -0.002 0.000 0.222 63 S C 1.607 176.387 174.600 0.301 0.000 1.031 63 S CA 1.574 60.074 58.200 0.500 0.000 0.993 63 S CB -0.219 63.178 63.200 0.328 0.000 0.859 63 S HN 0.475 nan 8.310 nan 0.000 0.453 64 D N 1.317 121.835 120.400 0.196 0.000 2.178 64 D HA -0.017 4.622 4.640 -0.002 0.000 0.201 64 D C 1.833 178.174 176.300 0.068 0.000 0.980 64 D CA 1.138 55.205 54.000 0.112 0.000 0.842 64 D CB -0.187 40.663 40.800 0.084 0.000 0.948 64 D HN 0.323 nan 8.370 nan 0.000 0.472 65 A N -0.696 122.149 122.820 0.041 0.000 1.872 65 A HA -0.022 4.296 4.320 -0.002 0.000 0.214 65 A C 1.850 179.346 177.584 -0.146 0.000 1.187 65 A CA 0.862 52.828 52.037 -0.119 0.000 0.614 65 A CB -0.872 17.967 19.000 -0.268 0.000 0.826 65 A HN 0.311 nan 8.150 nan 0.000 0.442 66 F N -0.758 119.265 119.950 0.122 0.000 2.512 66 F HA 0.302 4.828 4.527 -0.002 0.000 0.296 66 F C 1.931 177.799 175.800 0.113 0.000 1.110 66 F CA 0.760 58.847 58.000 0.145 0.000 1.446 66 F CB -0.040 39.127 39.000 0.278 0.000 1.092 66 F HN 0.390 nan 8.300 nan 0.000 0.554 67 G N 0.687 109.642 108.800 0.257 0.000 2.137 67 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.237 67 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.237 67 G C 0.043 174.997 174.900 0.090 0.000 1.002 67 G CA 0.053 45.236 45.100 0.137 0.000 0.702 67 G HN 0.381 nan 8.290 nan 0.000 0.515 68 E N -0.878 119.382 120.200 0.100 0.000 2.404 68 E HA 0.616 4.965 4.350 -0.002 0.000 0.264 68 E C -0.411 176.029 176.600 -0.266 0.000 0.946 68 E CA -1.059 55.247 56.400 -0.157 0.000 0.806 68 E CB 1.393 30.867 29.700 -0.376 0.000 1.334 68 E HN 0.140 nan 8.360 nan 0.000 0.429 69 K N 1.394 121.515 120.400 -0.466 0.000 2.425 69 K HA 0.393 4.712 4.320 -0.002 0.000 0.259 69 K C -1.291 175.011 176.600 -0.497 0.000 0.978 69 K CA -0.275 55.808 56.287 -0.340 0.000 0.883 69 K CB 0.703 33.079 32.500 -0.207 0.000 1.110 69 K HN 0.217 nan 8.250 nan 0.000 0.436 70 F N 0.219 120.164 119.950 -0.010 0.000 2.541 70 F HA 0.689 5.215 4.527 -0.002 0.000 0.331 70 F C 1.115 176.931 175.800 0.026 0.000 1.057 70 F CA -0.489 57.523 58.000 0.020 0.000 0.975 70 F CB 1.934 40.968 39.000 0.057 0.000 1.246 70 F HN 0.584 nan 8.300 nan 0.000 0.484 71 G N 0.322 109.275 108.800 0.254 0.000 3.003 71 G HA2 0.237 4.196 3.960 -0.002 0.000 0.243 71 G HA3 0.237 4.196 3.960 -0.002 0.000 0.243 71 G C -0.012 175.012 174.900 0.207 0.000 1.176 71 G CA -0.652 44.570 45.100 0.203 0.000 0.812 71 G HN 0.299 nan 8.290 nan 0.000 0.584 72 K N 0.442 120.945 120.400 0.171 0.000 2.362 72 K HA 0.063 4.382 4.320 -0.002 0.000 0.200 72 K C -0.263 176.422 176.600 0.142 0.000 1.046 72 K CA 0.714 57.105 56.287 0.174 0.000 0.952 72 K CB 0.096 32.670 32.500 0.124 0.000 0.753 72 K HN 0.278 nan 8.250 nan 0.000 0.466 73 D N 0.765 121.238 120.400 0.122 0.000 2.256 73 D HA 0.268 4.907 4.640 -0.002 0.000 0.240 73 D C -0.508 175.879 176.300 0.144 0.000 1.062 73 D CA -0.236 53.831 54.000 0.112 0.000 0.832 73 D CB 1.665 42.509 40.800 0.074 0.000 1.135 73 D HN -0.001 nan 8.370 nan 0.000 0.484 74 A N 3.796 126.714 122.820 0.163 0.000 2.587 74 A HA 0.145 4.464 4.320 -0.002 0.000 0.233 74 A C 0.259 177.954 177.584 0.184 0.000 1.049 74 A CA 0.455 52.611 52.037 0.197 0.000 0.754 74 A CB 0.276 19.465 19.000 0.314 0.000 0.977 74 A HN 0.539 nan 8.150 nan 0.000 0.509 75 R N 1.993 122.623 120.500 0.217 0.000 2.510 75 R HA 0.197 4.536 4.340 -0.002 0.000 0.287 75 R C -1.113 175.301 176.300 0.190 0.000 1.084 75 R CA -0.756 55.444 56.100 0.167 0.000 0.934 75 R CB 1.911 32.281 30.300 0.117 0.000 1.201 75 R HN 0.801 nan 8.270 nan 0.000 0.431 76 K N 1.528 121.996 120.400 0.113 0.000 2.485 76 K HA 0.058 4.377 4.320 -0.002 0.000 0.277 76 K C 0.179 176.820 176.600 0.067 0.000 0.990 76 K CA 0.015 56.352 56.287 0.084 0.000 0.994 76 K CB 0.755 33.282 32.500 0.046 0.000 0.906 76 K HN 0.215 nan 8.250 nan 0.000 0.488 77 V N 3.903 123.829 119.914 0.020 0.000 2.450 77 V HA -0.059 4.060 4.120 -0.002 0.000 0.281 77 V C 0.400 176.472 176.094 -0.038 0.000 1.019 77 V CA 0.167 62.438 62.300 -0.049 0.000 1.062 77 V CB 0.483 32.125 31.823 -0.301 0.000 0.979 77 V HN 0.765 nan 8.190 nan 0.000 0.477 78 T N 5.492 120.027 114.554 -0.032 0.000 2.656 78 T HA 0.274 4.623 4.350 -0.002 0.000 0.263 78 T C 1.241 175.940 174.700 -0.002 0.000 1.017 78 T CA 1.309 63.397 62.100 -0.021 0.000 1.216 78 T CB -0.166 68.686 68.868 -0.027 0.000 0.989 78 T HN 1.359 nan 8.240 nan 0.000 0.507 79 G N 3.216 112.015 108.800 -0.001 0.000 2.211 79 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.201 79 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.201 79 G C 0.060 174.964 174.900 0.007 0.000 0.997 79 G CA -0.499 44.606 45.100 0.009 0.000 0.652 79 G HN 0.552 nan 8.290 nan 0.000 0.500 80 M N 0.159 119.759 119.600 -0.000 0.000 2.664 80 M HA 0.492 4.971 4.480 -0.002 0.000 0.314 80 M C 0.585 176.890 176.300 0.009 0.000 1.200 80 M CA -0.731 54.570 55.300 0.002 0.000 0.916 80 M CB 1.536 34.129 32.600 -0.012 0.000 1.717 80 M HN -0.013 nan 8.290 nan 0.000 0.470 81 N N 1.070 119.781 118.700 0.018 0.000 2.454 81 N HA 0.034 4.773 4.740 -0.002 0.000 0.177 81 N C 0.384 175.916 175.510 0.037 0.000 1.049 81 N CA 0.594 53.656 53.050 0.020 0.000 0.887 81 N CB 0.384 38.881 38.487 0.016 0.000 1.095 81 N HN 0.637 nan 8.380 nan 0.000 0.446 82 N N 0.348 119.089 118.700 0.067 0.000 2.299 82 N HA 0.090 4.829 4.740 -0.002 0.000 0.246 82 N C -0.708 174.913 175.510 0.185 0.000 1.254 82 N CA -0.212 52.910 53.050 0.119 0.000 0.879 82 N CB 0.254 38.836 38.487 0.159 0.000 1.214 82 N HN -0.010 nan 8.380 nan 0.000 0.510 83 L N 0.895 122.182 121.223 0.107 0.000 2.343 83 L HA 0.588 4.927 4.340 -0.002 0.000 0.278 83 L C -0.997 175.891 176.870 0.031 0.000 0.996 83 L CA -0.212 54.676 54.840 0.079 0.000 0.831 83 L CB 1.832 43.883 42.059 -0.012 0.000 1.232 83 L HN -0.012 nan 8.230 nan 0.000 0.413 84 S N 3.355 119.098 115.700 0.071 0.000 2.513 84 S HA 0.716 5.185 4.470 -0.002 0.000 0.299 84 S C -0.802 173.740 174.600 -0.095 0.000 1.087 84 S CA -0.501 57.737 58.200 0.063 0.000 1.012 84 S CB 1.363 64.713 63.200 0.249 0.000 1.044 84 S HN 0.716 nan 8.310 nan 0.000 0.485 85 C N 2.868 122.070 119.300 -0.163 0.000 2.486 85 C HA 0.786 5.245 4.460 -0.002 0.000 0.348 85 C C -0.078 174.825 174.990 -0.146 0.000 1.203 85 C CA -0.683 58.095 59.018 -0.400 0.000 1.911 85 C CB 0.942 27.931 27.740 -1.252 0.000 2.340 85 C HN 0.902 nan 8.230 nan 0.000 0.511 86 M N 1.740 121.259 119.600 -0.134 0.000 2.294 86 M HA 0.317 4.795 4.480 -0.002 0.000 0.280 86 M C -1.805 174.534 176.300 0.067 0.000 1.085 86 M CA 0.060 55.383 55.300 0.038 0.000 0.969 86 M CB 1.475 34.084 32.600 0.015 0.000 1.770 86 M HN 0.788 nan 8.290 nan 0.000 0.485 87 E N 5.972 126.272 120.200 0.167 0.000 2.155 87 E HA 0.617 4.966 4.350 -0.002 0.000 0.264 87 E C -1.252 175.459 176.600 0.186 0.000 0.886 87 E CA -0.475 56.036 56.400 0.185 0.000 0.752 87 E CB 2.304 32.196 29.700 0.320 0.000 1.133 87 E HN 0.585 nan 8.360 nan 0.000 0.414 88 I N 1.101 121.743 120.570 0.120 0.000 2.892 88 I HA 0.303 4.471 4.170 -0.002 0.000 0.306 88 I C -0.445 175.696 176.117 0.041 0.000 1.078 88 I CA -0.876 60.487 61.300 0.105 0.000 1.032 88 I CB 2.136 40.172 38.000 0.059 0.000 1.229 88 I HN 0.383 nan 8.210 nan 0.000 0.435 89 D N 5.479 125.905 120.400 0.043 0.000 2.462 89 D HA 0.248 4.887 4.640 -0.002 0.000 0.249 89 D C -1.747 174.557 176.300 0.006 0.000 1.117 89 D CA -1.821 52.189 54.000 0.016 0.000 0.900 89 D CB 1.745 42.557 40.800 0.021 0.000 1.039 89 D HN 0.225 nan 8.370 nan 0.000 0.516 90 P HA -0.159 nan 4.420 nan 0.000 0.215 90 P C 1.530 178.823 177.300 -0.012 0.000 1.153 90 P CA 0.676 63.739 63.100 -0.062 0.000 0.853 90 P CB 0.528 32.197 31.700 -0.051 0.000 0.788 91 S N -0.310 115.395 115.700 0.008 0.000 2.359 91 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 91 S C 2.119 176.733 174.600 0.023 0.000 1.035 91 S CA 1.524 59.734 58.200 0.018 0.000 1.018 91 S CB -1.045 62.168 63.200 0.021 0.000 0.876 91 S HN 0.186 nan 8.310 nan 0.000 0.448 92 A N 2.208 125.045 122.820 0.028 0.000 1.841 92 A HA 0.302 4.621 4.320 -0.002 0.000 0.216 92 A C 1.572 179.184 177.584 0.047 0.000 1.199 92 A CA 1.545 53.604 52.037 0.037 0.000 0.621 92 A CB -1.634 17.393 19.000 0.045 0.000 0.835 92 A HN 0.819 nan 8.150 nan 0.000 0.445 128 D N 1.316 121.715 120.400 -0.001 0.000 2.742 128 D HA 0.125 4.764 4.640 -0.002 0.000 0.302 128 D C 0.619 176.919 176.300 -0.000 0.000 1.588 128 D CA 0.045 54.045 54.000 0.001 0.000 0.873 128 D CB 0.257 41.058 40.800 0.001 0.000 1.418 128 D HN 0.323 nan 8.370 nan 0.000 0.420 129 L N 0.292 121.513 121.223 -0.003 0.000 2.622 129 L HA 0.156 4.495 4.340 -0.002 0.000 0.233 129 L C 2.197 179.065 176.870 -0.002 0.000 1.156 129 L CA 0.949 55.787 54.840 -0.004 0.000 0.866 129 L CB -1.059 40.996 42.059 -0.007 0.000 0.980 129 L HN -0.019 nan 8.230 nan 0.000 0.448 130 T N 0.260 114.814 114.554 0.000 0.000 2.624 130 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 130 T C 1.641 176.343 174.700 0.005 0.000 1.041 130 T CA 1.807 63.909 62.100 0.003 0.000 1.159 130 T CB -0.500 68.372 68.868 0.007 0.000 0.863 130 T HN 0.566 nan 8.240 nan 0.000 0.434 131 G N -0.265 108.538 108.800 0.005 0.000 3.279 131 G HA2 0.267 4.226 3.960 -0.002 0.000 0.230 131 G HA3 0.267 4.226 3.960 -0.002 0.000 0.230 131 G C 0.958 175.859 174.900 0.002 0.000 1.230 131 G CA 0.220 45.323 45.100 0.005 0.000 0.891 131 G HN 0.467 nan 8.290 nan 0.000 0.518 132 S N -0.695 115.004 115.700 -0.001 0.000 3.448 132 S HA 0.267 4.736 4.470 -0.002 0.000 0.254 132 S C 0.435 175.031 174.600 -0.008 0.000 1.102 132 S CA -0.147 58.050 58.200 -0.004 0.000 0.797 132 S CB 0.351 63.548 63.200 -0.004 0.000 0.891 132 S HN 0.199 nan 8.310 nan 0.000 0.474 133 I N 3.812 124.376 120.570 -0.009 0.000 2.312 133 I HA 0.366 4.535 4.170 -0.002 0.000 0.290 133 I C -2.885 173.222 176.117 -0.016 0.000 1.008 133 I CA -2.374 58.917 61.300 -0.014 0.000 1.226 133 I CB 1.092 39.083 38.000 -0.015 0.000 1.371 133 I HN -0.015 nan 8.210 nan 0.000 0.468 134 P HA 0.093 nan 4.420 nan 0.000 0.265 134 P C 0.927 178.207 177.300 -0.033 0.000 1.193 134 P CA 0.581 63.662 63.100 -0.030 0.000 0.765 134 P CB 0.725 32.397 31.700 -0.047 0.000 0.823 135 G N 2.371 111.159 108.800 -0.020 0.000 2.199 135 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.254 135 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.254 135 G C 0.983 175.897 174.900 0.022 0.000 0.982 135 G CA 0.217 45.316 45.100 -0.002 0.000 0.632 135 G HN 0.492 nan 8.290 nan 0.000 0.529 136 I N 0.459 121.032 120.570 0.005 0.000 2.252 136 I HA -0.059 4.110 4.170 -0.002 0.000 0.245 136 I C 2.364 178.484 176.117 0.004 0.000 1.102 136 I CA 1.653 62.952 61.300 -0.001 0.000 1.385 136 I CB -0.240 37.755 38.000 -0.007 0.000 1.064 136 I HN 0.173 nan 8.210 nan 0.000 0.414 137 D N 0.802 121.212 120.400 0.017 0.000 2.149 137 D HA -0.149 4.490 4.640 -0.002 0.000 0.201 137 D C 1.953 178.278 176.300 0.042 0.000 0.972 137 D CA 1.141 55.154 54.000 0.023 0.000 0.835 137 D CB 0.274 41.091 40.800 0.027 0.000 0.966 137 D HN 0.269 nan 8.370 nan 0.000 0.476 138 E N 0.596 120.839 120.200 0.072 0.000 2.072 138 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 138 E C 2.028 178.700 176.600 0.121 0.000 0.985 138 E CA 1.062 57.546 56.400 0.140 0.000 0.801 138 E CB -0.317 29.493 29.700 0.184 0.000 0.750 138 E HN 0.246 nan 8.360 nan 0.000 0.452 139 A N 0.619 123.459 122.820 0.033 0.000 1.902 139 A HA -0.157 4.161 4.320 -0.002 0.000 0.217 139 A C 2.189 179.674 177.584 -0.165 0.000 1.181 139 A CA 1.210 53.129 52.037 -0.197 0.000 0.623 139 A CB -0.686 18.242 19.000 -0.120 0.000 0.818 139 A HN 0.186 nan 8.150 nan 0.000 0.443 140 L N -1.219 119.961 121.223 -0.072 0.000 2.027 140 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 140 L C 2.881 179.721 176.870 -0.049 0.000 1.074 140 L CA 1.435 56.238 54.840 -0.061 0.000 0.745 140 L CB -0.545 41.495 42.059 -0.032 0.000 0.898 140 L HN 0.420 nan 8.230 nan 0.000 0.433 141 S N -0.567 115.130 115.700 -0.005 0.000 2.383 141 S HA -0.218 4.251 4.470 -0.002 0.000 0.229 141 S C 1.904 176.511 174.600 0.013 0.000 1.030 141 S CA 1.346 59.555 58.200 0.014 0.000 1.002 141 S CB -0.294 62.942 63.200 0.059 0.000 0.829 141 S HN 0.358 nan 8.310 nan 0.000 0.467 142 F N 1.854 121.714 119.950 -0.150 0.000 2.113 142 F HA 0.028 4.554 4.527 -0.002 0.000 0.297 142 F C 2.116 177.790 175.800 -0.211 0.000 1.103 142 F CA 1.302 59.184 58.000 -0.196 0.000 1.248 142 F CB -0.406 38.346 39.000 -0.412 0.000 0.999 142 F HN 0.162 nan 8.300 nan 0.000 0.475 143 M N 0.050 119.480 119.600 -0.283 0.000 2.202 143 M HA -0.204 4.275 4.480 -0.002 0.000 0.262 143 M C 2.070 178.229 176.300 -0.236 0.000 1.063 143 M CA 1.352 56.479 55.300 -0.289 0.000 1.097 143 M CB -1.245 31.246 32.600 -0.180 0.000 1.382 143 M HN 0.164 nan 8.290 nan 0.000 0.413 144 E N 0.058 120.146 120.200 -0.185 0.000 2.110 144 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 144 E C 2.237 178.684 176.600 -0.256 0.000 0.988 144 E CA 1.058 57.369 56.400 -0.148 0.000 0.804 144 E CB -0.180 29.445 29.700 -0.124 0.000 0.745 144 E HN 0.341 nan 8.360 nan 0.000 0.458 145 V N 1.193 120.909 119.914 -0.330 0.000 2.307 145 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 145 V C 2.356 178.325 176.094 -0.209 0.000 1.045 145 V CA 1.274 63.386 62.300 -0.313 0.000 1.024 145 V CB -0.408 31.242 31.823 -0.288 0.000 0.651 145 V HN 0.268 nan 8.190 nan 0.000 0.449 146 M N -0.440 118.956 119.600 -0.340 0.000 2.435 146 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 146 M C 1.992 178.275 176.300 -0.028 0.000 1.065 146 M CA 1.521 56.709 55.300 -0.187 0.000 1.076 146 M CB -1.104 31.313 32.600 -0.304 0.000 1.403 146 M HN 0.341 nan 8.290 nan 0.000 0.454 147 K N -0.993 119.405 120.400 -0.003 0.000 2.099 147 K HA -0.019 4.300 4.320 -0.002 0.000 0.203 147 K C 1.793 178.505 176.600 0.187 0.000 1.047 147 K CA 0.519 56.860 56.287 0.089 0.000 0.963 147 K CB 0.080 32.639 32.500 0.099 0.000 0.759 147 K HN 0.439 nan 8.250 nan 0.000 0.451 148 H N 0.117 119.197 119.070 0.016 0.000 2.489 148 H HA -0.083 4.472 4.556 -0.002 0.000 0.293 148 H C 1.955 177.326 175.328 0.071 0.000 1.066 148 H CA 0.935 57.008 56.048 0.043 0.000 1.305 148 H CB 0.129 29.917 29.762 0.043 0.000 1.386 148 H HN 0.168 nan 8.280 nan 0.000 0.551 149 I N 0.943 121.636 120.570 0.205 0.000 2.206 149 I HA -0.211 3.957 4.170 -0.002 0.000 0.239 149 I C 2.282 178.525 176.117 0.209 0.000 1.078 149 I CA 1.033 62.447 61.300 0.191 0.000 1.367 149 I CB -0.130 37.983 38.000 0.187 0.000 1.078 149 I HN 0.114 nan 8.210 nan 0.000 0.413 150 K N 0.543 121.045 120.400 0.170 0.000 2.063 150 K HA -0.224 4.094 4.320 -0.002 0.000 0.208 150 K C 2.287 178.952 176.600 0.108 0.000 1.048 150 K CA 1.432 57.803 56.287 0.140 0.000 0.928 150 K CB -0.250 32.313 32.500 0.105 0.000 0.713 150 K HN 0.181 nan 8.250 nan 0.000 0.442 151 R N 0.698 121.256 120.500 0.096 0.000 2.148 151 R HA -0.071 4.268 4.340 -0.002 0.000 0.223 151 R C 2.257 178.599 176.300 0.070 0.000 1.088 151 R CA 0.885 57.022 56.100 0.062 0.000 0.985 151 R CB 0.182 30.501 30.300 0.031 0.000 0.880 151 R HN 0.130 nan 8.270 nan 0.000 0.451 152 Q N 0.231 120.102 119.800 0.118 0.000 2.230 152 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 152 Q C 1.261 177.334 176.000 0.122 0.000 0.963 152 Q CA 1.251 57.138 55.803 0.140 0.000 0.866 152 Q CB 0.338 29.209 28.738 0.222 0.000 0.931 152 Q HN 0.481 nan 8.270 nan 0.000 0.452 153 E N -0.198 120.080 120.200 0.129 0.000 2.358 153 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 153 E C 1.717 178.310 176.600 -0.011 0.000 1.010 153 E CA 0.364 56.780 56.400 0.027 0.000 0.856 153 E CB 0.272 30.019 29.700 0.079 0.000 0.795 153 E HN 0.105 nan 8.360 nan 0.000 0.504 154 Q N 1.059 120.869 119.800 0.018 0.000 2.123 154 Q HA -0.110 4.229 4.340 -0.002 0.000 0.196 154 Q C 1.158 177.153 176.000 -0.008 0.000 0.958 154 Q CA 1.493 57.297 55.803 0.003 0.000 0.841 154 Q CB 0.188 28.934 28.738 0.014 0.000 0.915 154 Q HN 0.122 nan 8.270 nan 0.000 0.455 155 D N 0.396 120.796 120.400 -0.001 0.000 2.091 155 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 155 D C 1.101 177.389 176.300 -0.020 0.000 0.980 155 D CA 1.231 55.227 54.000 -0.006 0.000 0.831 155 D CB -0.325 40.478 40.800 0.005 0.000 0.987 155 D HN 0.479 nan 8.370 nan 0.000 0.460 156 E N 0.156 120.339 120.200 -0.029 0.000 2.511 156 E HA 0.046 4.395 4.350 -0.002 0.000 0.196 156 E C 1.032 177.582 176.600 -0.084 0.000 1.066 156 E CA 0.339 56.707 56.400 -0.054 0.000 0.871 156 E CB -0.294 29.366 29.700 -0.066 0.000 0.863 156 E HN 0.289 nan 8.360 nan 0.000 0.520 157 G N 1.852 110.609 108.800 -0.072 0.000 2.243 157 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.276 157 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.276 157 G C 0.149 174.978 174.900 -0.117 0.000 0.997 157 G CA 1.043 46.097 45.100 -0.077 0.000 0.693 157 G HN 0.475 nan 8.290 nan 0.000 0.529 158 E N 0.536 120.627 120.200 -0.182 0.000 2.114 158 E HA 0.464 4.812 4.350 -0.002 0.000 0.266 158 E C 0.242 176.591 176.600 -0.417 0.000 0.896 158 E CA -0.275 55.965 56.400 -0.267 0.000 0.750 158 E CB 0.686 30.214 29.700 -0.288 0.000 1.121 158 E HN 0.137 nan 8.360 nan 0.000 0.413 159 T N 3.540 117.911 114.554 -0.305 0.000 2.884 159 T HA 0.230 4.579 4.350 -0.002 0.000 0.298 159 T C -0.306 174.178 174.700 -0.360 0.000 0.998 159 T CA -0.295 61.642 62.100 -0.270 0.000 1.124 159 T CB 0.076 68.874 68.868 -0.118 0.000 0.931 159 T HN 0.245 nan 8.240 nan 0.000 0.531 160 F N 3.476 123.342 119.950 -0.140 0.000 2.427 160 F HA 0.280 4.806 4.527 -0.002 0.000 0.352 160 F C 1.744 177.357 175.800 -0.312 0.000 1.100 160 F CA -0.435 57.430 58.000 -0.225 0.000 1.191 160 F CB 0.803 39.677 39.000 -0.209 0.000 1.128 160 F HN 0.685 nan 8.300 nan 0.000 0.533 161 D N 1.004 121.250 120.400 -0.256 0.000 2.194 161 D HA -0.027 4.612 4.640 -0.002 0.000 0.204 161 D C 0.249 176.296 176.300 -0.421 0.000 0.964 161 D CA 1.329 55.118 54.000 -0.352 0.000 0.846 161 D CB 0.376 40.909 40.800 -0.446 0.000 0.962 161 D HN 0.431 nan 8.370 nan 0.000 0.490 162 T N 0.175 114.441 114.554 -0.480 0.000 2.956 162 T HA 0.341 4.690 4.350 -0.002 0.000 0.312 162 T C -0.778 173.722 174.700 -0.333 0.000 1.151 162 T CA -0.542 61.315 62.100 -0.406 0.000 1.024 162 T CB 3.153 71.925 68.868 -0.159 0.000 1.140 162 T HN -0.338 nan 8.240 nan 0.000 0.473 163 V N 3.660 123.272 119.914 -0.503 0.000 2.409 163 V HA 0.504 4.623 4.120 -0.002 0.000 0.291 163 V C -0.736 175.014 176.094 -0.573 0.000 1.020 163 V CA -0.737 61.230 62.300 -0.555 0.000 0.848 163 V CB 1.283 32.705 31.823 -0.669 0.000 0.990 163 V HN 0.730 nan 8.190 nan 0.000 0.430 164 I N 5.671 125.977 120.570 -0.440 0.000 2.304 164 I HA 0.361 4.530 4.170 -0.002 0.000 0.291 164 I C -0.228 175.661 176.117 -0.380 0.000 1.018 164 I CA 0.186 61.279 61.300 -0.345 0.000 1.260 164 I CB 0.671 38.559 38.000 -0.187 0.000 1.390 164 I HN 0.375 nan 8.210 nan 0.000 0.475 165 F N 4.372 124.201 119.950 -0.201 0.000 2.404 165 F HA 0.161 4.687 4.527 -0.001 0.000 0.359 165 F C 0.751 176.556 175.800 0.009 0.000 1.134 165 F CA -0.567 57.373 58.000 -0.101 0.000 1.160 165 F CB 0.503 39.367 39.000 -0.228 0.000 1.186 165 F HN 0.449 nan 8.300 nan 0.000 0.526 166 D N 3.937 124.467 120.400 0.217 0.000 2.470 166 D HA 0.024 4.663 4.640 -0.002 0.000 0.226 166 D C 0.365 176.785 176.300 0.199 0.000 1.196 166 D CA -0.189 53.895 54.000 0.140 0.000 0.979 166 D CB 0.251 41.097 40.800 0.077 0.000 1.059 166 D HN 0.486 nan 8.370 nan 0.000 0.515 167 T N 0.583 115.281 114.554 0.240 0.000 2.923 167 T HA 0.144 4.493 4.350 -0.002 0.000 0.320 167 T C 0.633 175.425 174.700 0.153 0.000 1.074 167 T CA -0.543 61.704 62.100 0.245 0.000 1.131 167 T CB 0.801 69.828 68.868 0.264 0.000 1.058 167 T HN 0.372 nan 8.240 nan 0.000 0.535 168 A N 4.810 127.708 122.820 0.131 0.000 2.440 168 A HA 0.462 4.781 4.320 -0.002 0.000 0.251 168 A C -0.103 177.515 177.584 0.055 0.000 1.089 168 A CA -1.551 50.535 52.037 0.082 0.000 0.779 168 A CB -0.093 18.950 19.000 0.072 0.000 1.022 168 A HN 0.820 nan 8.150 nan 0.000 0.492 169 P HA -0.092 nan 4.420 nan 0.000 0.224 169 P C 0.619 177.919 177.300 -0.000 0.000 1.142 169 P CA 1.873 64.985 63.100 0.021 0.000 0.778 169 P CB -0.196 31.514 31.700 0.017 0.000 0.764 170 T N -5.992 108.558 114.554 -0.007 0.000 2.724 170 T HA 0.601 4.950 4.350 -0.002 0.000 0.274 170 T C 0.796 175.452 174.700 -0.072 0.000 0.984 170 T CA -0.026 62.052 62.100 -0.036 0.000 1.024 170 T CB 1.383 70.241 68.868 -0.016 0.000 1.320 170 T HN 0.205 nan 8.240 nan 0.000 0.555 171 G N 0.580 109.320 108.800 -0.099 0.000 2.582 171 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.300 171 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.300 171 G C -0.122 174.581 174.900 -0.327 0.000 1.300 171 G CA 0.498 45.525 45.100 -0.121 0.000 0.959 171 G HN 1.137 nan 8.290 nan 0.000 0.548 172 H N 1.309 120.386 119.070 0.013 0.000 2.535 172 H HA 0.242 4.797 4.556 -0.001 0.000 0.232 172 H C 2.129 177.447 175.328 -0.017 0.000 1.405 172 H CA 0.821 56.868 56.048 -0.001 0.000 1.224 172 H CB -0.216 29.551 29.762 0.009 0.000 1.763 172 H HN 0.824 nan 8.280 nan 0.000 0.529 173 T N -0.267 114.317 114.554 0.049 0.000 2.780 173 T HA -0.286 4.063 4.350 -0.002 0.000 0.255 173 T C 1.333 176.017 174.700 -0.026 0.000 1.065 173 T CA 1.854 63.981 62.100 0.046 0.000 1.155 173 T CB -0.494 68.401 68.868 0.046 0.000 0.837 173 T HN 0.535 nan 8.240 nan 0.000 0.479 174 L N -1.531 119.569 121.223 -0.206 0.000 3.096 174 L HA 0.578 4.917 4.340 -0.002 0.000 0.272 174 L C 1.572 177.965 176.870 -0.795 0.000 1.311 174 L CA -0.773 53.655 54.840 -0.687 0.000 0.943 174 L CB 0.269 41.798 42.059 -0.884 0.000 1.348 174 L HN -0.001 nan 8.230 nan 0.000 0.562 175 R N 1.088 121.303 120.500 -0.474 0.000 2.193 175 R HA -0.070 4.269 4.340 -0.002 0.000 0.213 175 R C 1.899 177.772 176.300 -0.712 0.000 1.055 175 R CA 1.458 57.162 56.100 -0.660 0.000 0.995 175 R CB -0.275 29.886 30.300 -0.232 0.000 0.893 175 R HN 0.741 nan 8.270 nan 0.000 0.459 176 F N -0.198 119.527 119.950 -0.376 0.000 2.323 176 F HA -0.173 4.353 4.527 -0.003 0.000 0.301 176 F C 1.353 176.948 175.800 -0.342 0.000 1.060 176 F CA 0.726 58.547 58.000 -0.298 0.000 1.398 176 F CB -0.493 38.375 39.000 -0.219 0.000 1.075 176 F HN -0.057 nan 8.300 nan 0.000 0.540 177 L N 0.148 120.908 121.223 -0.772 0.000 2.450 177 L HA -0.173 4.166 4.340 -0.002 0.000 0.224 177 L C 2.138 178.817 176.870 -0.317 0.000 1.149 177 L CA 1.189 55.740 54.840 -0.482 0.000 0.816 177 L CB -0.635 41.044 42.059 -0.632 0.000 0.932 177 L HN 0.400 nan 8.230 nan 0.000 0.449 178 Q N -1.227 118.349 119.800 -0.374 0.000 2.352 178 Q HA -0.034 4.305 4.340 -0.002 0.000 0.212 178 Q C 1.929 177.853 176.000 -0.127 0.000 0.888 178 Q CA -0.128 55.536 55.803 -0.232 0.000 0.934 178 Q CB 0.336 28.915 28.738 -0.265 0.000 1.093 178 Q HN 0.287 nan 8.270 nan 0.000 0.523 179 L N 1.913 123.082 121.223 -0.091 0.000 2.021 179 L HA -0.171 4.168 4.340 -0.002 0.000 0.215 179 L C -1.041 175.805 176.870 -0.040 0.000 1.074 179 L CA 2.282 57.095 54.840 -0.044 0.000 0.760 179 L CB -1.074 40.982 42.059 -0.004 0.000 0.889 179 L HN 0.052 nan 8.230 nan 0.000 0.433 180 P HA -0.215 nan 4.420 nan 0.000 0.214 180 P C 1.387 178.668 177.300 -0.033 0.000 1.163 180 P CA 1.919 64.999 63.100 -0.033 0.000 0.889 180 P CB -0.280 31.402 31.700 -0.030 0.000 0.790 181 N N -1.395 117.281 118.700 -0.039 0.000 2.381 181 N HA -0.092 4.646 4.740 -0.002 0.000 0.182 181 N C 1.241 176.731 175.510 -0.034 0.000 1.025 181 N CA 1.359 54.389 53.050 -0.034 0.000 0.888 181 N CB -0.225 38.241 38.487 -0.035 0.000 0.965 181 N HN 0.085 nan 8.380 nan 0.000 0.438 182 T N 1.208 115.737 114.554 -0.041 0.000 2.857 182 T HA 0.056 4.405 4.350 -0.002 0.000 0.266 182 T C 2.005 176.687 174.700 -0.029 0.000 1.048 182 T CA 0.490 62.567 62.100 -0.038 0.000 1.139 182 T CB 0.086 68.927 68.868 -0.046 0.000 0.874 182 T HN 0.174 nan 8.240 nan 0.000 0.455 183 L N 0.660 121.866 121.223 -0.028 0.000 2.179 183 L HA 0.006 4.344 4.340 -0.002 0.000 0.208 183 L C 2.790 179.648 176.870 -0.020 0.000 1.096 183 L CA 0.682 55.508 54.840 -0.023 0.000 0.779 183 L CB -0.490 41.555 42.059 -0.024 0.000 0.922 183 L HN 0.222 nan 8.230 nan 0.000 0.443 184 S N 0.079 115.766 115.700 -0.020 0.000 2.368 184 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 184 S C 1.941 176.532 174.600 -0.016 0.000 1.030 184 S CA 1.283 59.472 58.200 -0.017 0.000 0.999 184 S CB -0.054 63.136 63.200 -0.017 0.000 0.844 184 S HN 0.365 nan 8.310 nan 0.000 0.459 185 K N 0.805 121.195 120.400 -0.017 0.000 2.097 185 K HA 0.094 4.413 4.320 -0.002 0.000 0.205 185 K C 1.934 178.526 176.600 -0.014 0.000 1.050 185 K CA 0.807 57.085 56.287 -0.015 0.000 0.938 185 K CB -0.215 32.275 32.500 -0.017 0.000 0.718 185 K HN 0.282 nan 8.250 nan 0.000 0.442 186 L N 0.716 121.930 121.223 -0.016 0.000 2.156 186 L HA -0.064 4.274 4.340 -0.002 0.000 0.208 186 L C 1.628 178.490 176.870 -0.012 0.000 1.095 186 L CA 0.767 55.599 54.840 -0.014 0.000 0.770 186 L CB -0.063 41.987 42.059 -0.015 0.000 0.914 186 L HN 0.188 nan 8.230 nan 0.000 0.439 187 L N -0.463 120.752 121.223 -0.013 0.000 2.645 187 L HA -0.001 4.338 4.340 -0.002 0.000 0.234 187 L C 1.706 178.570 176.870 -0.010 0.000 1.165 187 L CA 0.190 55.023 54.840 -0.011 0.000 0.944 187 L CB -0.088 41.964 42.059 -0.012 0.000 1.149 187 L HN 0.273 nan 8.230 nan 0.000 0.446 188 E N 0.454 120.648 120.200 -0.010 0.000 2.453 188 E HA -0.009 4.340 4.350 -0.002 0.000 0.211 188 E C 2.257 178.852 176.600 -0.008 0.000 0.897 188 E CA 0.618 57.012 56.400 -0.009 0.000 1.063 188 E CB 0.418 30.113 29.700 -0.009 0.000 1.080 188 E HN 0.272 nan 8.360 nan 0.000 0.512 189 K N 0.225 120.620 120.400 -0.008 0.000 2.062 189 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 189 K C 2.082 178.677 176.600 -0.007 0.000 1.051 189 K CA 1.305 57.587 56.287 -0.008 0.000 0.941 189 K CB -1.704 30.791 32.500 -0.008 0.000 0.719 189 K HN 0.256 nan 8.250 nan 0.000 0.440 190 F N 1.303 121.249 119.950 -0.007 0.000 2.134 190 F HA 0.179 4.704 4.527 -0.002 0.000 0.299 190 F C 2.791 178.587 175.800 -0.006 0.000 1.097 190 F CA 1.550 59.547 58.000 -0.007 0.000 1.264 190 F CB -1.375 37.621 39.000 -0.007 0.000 1.001 190 F HN 0.410 nan 8.300 nan 0.000 0.479 191 G N -0.690 108.106 108.800 -0.006 0.000 2.509 191 G HA2 0.130 4.089 3.960 -0.002 0.000 0.218 191 G HA3 0.130 4.089 3.960 -0.002 0.000 0.218 191 G C 1.419 176.316 174.900 -0.005 0.000 1.124 191 G CA 1.547 46.644 45.100 -0.006 0.000 0.776 191 G HN 0.775 nan 8.290 nan 0.000 0.547 192 E N -0.099 120.098 120.200 -0.005 0.000 2.190 192 E HA 0.338 4.686 4.350 -0.002 0.000 0.191 192 E C 2.431 179.028 176.600 -0.004 0.000 0.978 192 E CA 1.081 57.478 56.400 -0.005 0.000 0.839 192 E CB -0.612 29.085 29.700 -0.005 0.000 0.787 192 E HN 0.656 nan 8.360 nan 0.000 0.473 193 I N 0.600 121.167 120.570 -0.005 0.000 2.429 193 I HA 0.370 4.539 4.170 -0.002 0.000 0.247 193 I C 3.046 179.161 176.117 -0.004 0.000 1.099 193 I CA 2.159 63.457 61.300 -0.004 0.000 1.422 193 I CB -1.530 36.468 38.000 -0.004 0.000 1.112 193 I HN 0.475 nan 8.210 nan 0.000 0.430 194 T N 0.707 115.259 114.554 -0.004 0.000 2.881 194 T HA -0.118 4.231 4.350 -0.002 0.000 0.270 194 T C 1.842 176.540 174.700 -0.004 0.000 1.068 194 T CA 2.511 64.609 62.100 -0.004 0.000 1.131 194 T CB -1.383 67.482 68.868 -0.004 0.000 0.871 194 T HN 0.933 nan 8.240 nan 0.000 0.479 195 N N 0.257 118.955 118.700 -0.004 0.000 2.392 195 N HA 0.385 5.124 4.740 -0.002 0.000 0.177 195 N C 1.481 176.989 175.510 -0.003 0.000 1.066 195 N CA 1.146 54.194 53.050 -0.003 0.000 0.895 195 N CB -0.236 38.249 38.487 -0.003 0.000 0.988 195 N HN 0.806 nan 8.380 nan 0.000 0.457 196 K N 0.490 120.888 120.400 -0.003 0.000 3.045 196 K HA 0.797 5.115 4.320 -0.002 0.000 0.214 196 K C -0.017 176.581 176.600 -0.003 0.000 1.213 196 K CA 0.298 56.583 56.287 -0.003 0.000 1.111 196 K CB -0.911 31.587 32.500 -0.003 0.000 1.454 196 K HN 1.328 nan 8.250 nan 0.000 0.498 197 L N -1.591 119.631 121.223 -0.003 0.000 2.963 197 L HA 0.965 5.304 4.340 -0.002 0.000 0.273 197 L C 0.344 177.213 176.870 -0.002 0.000 1.078 197 L CA -0.550 54.289 54.840 -0.002 0.000 0.970 197 L CB 0.795 42.852 42.059 -0.003 0.000 1.564 197 L HN 0.692 nan 8.230 nan 0.000 0.381 198 G N -1.517 107.282 108.800 -0.002 0.000 2.441 198 G HA2 0.639 4.598 3.960 -0.002 0.000 0.334 198 G HA3 0.639 4.598 3.960 -0.002 0.000 0.334 198 G C -1.723 173.176 174.900 -0.002 0.000 1.161 198 G CA -0.767 44.332 45.100 -0.002 0.000 0.935 198 G HN 0.642 nan 8.290 nan 0.000 0.488 199 P HA -0.186 nan 4.420 nan 0.000 0.217 199 P C 2.188 179.487 177.300 -0.002 0.000 1.148 199 P CA 1.143 64.242 63.100 -0.002 0.000 0.834 199 P CB 0.168 31.867 31.700 -0.002 0.000 0.783 200 M N -1.370 118.229 119.600 -0.002 0.000 2.091 200 M HA -0.128 4.351 4.480 -0.002 0.000 0.259 200 M C 2.604 178.903 176.300 -0.002 0.000 1.076 200 M CA 1.848 57.147 55.300 -0.002 0.000 1.111 200 M CB -1.905 30.694 32.600 -0.001 0.000 1.291 200 M HN -0.093 nan 8.290 nan 0.000 0.417 201 L N -0.003 121.219 121.223 -0.002 0.000 1.971 201 L HA -0.267 4.071 4.340 -0.002 0.000 0.215 201 L C 2.416 179.285 176.870 -0.002 0.000 1.072 201 L CA 3.495 58.334 54.840 -0.002 0.000 0.758 201 L CB -2.942 39.116 42.059 -0.002 0.000 0.889 201 L HN 0.614 nan 8.230 nan 0.000 0.433 202 N N -0.168 118.531 118.700 -0.002 0.000 2.025 202 N HA -0.094 4.645 4.740 -0.002 0.000 0.194 202 N C 2.289 177.798 175.510 -0.002 0.000 1.044 202 N CA 2.854 55.903 53.050 -0.003 0.000 0.851 202 N CB -1.156 37.330 38.487 -0.003 0.000 1.036 202 N HN 1.210 nan 8.380 nan 0.000 0.422 203 S N -1.142 114.557 115.700 -0.002 0.000 2.660 203 S HA 0.458 4.927 4.470 -0.002 0.000 0.228 203 S C 1.731 176.330 174.600 -0.002 0.000 0.966 203 S CA 1.100 59.298 58.200 -0.002 0.000 0.940 203 S CB -1.211 61.988 63.200 -0.002 0.000 0.773 203 S HN 0.917 nan 8.310 nan 0.000 0.535 204 F N 0.284 120.233 119.950 -0.002 0.000 2.164 204 F HA 0.578 5.104 4.527 -0.002 0.000 0.287 204 F C 1.843 177.642 175.800 -0.002 0.000 1.086 204 F CA 0.531 58.530 58.000 -0.002 0.000 1.249 204 F CB -1.147 37.852 39.000 -0.002 0.000 1.059 204 F HN 0.507 nan 8.300 nan 0.000 0.490 205 M N 1.778 121.377 119.600 -0.002 0.000 2.307 205 M HA 0.545 5.024 4.480 -0.002 0.000 0.346 205 M C 0.591 176.889 176.300 -0.002 0.000 1.552 205 M CA -0.020 55.278 55.300 -0.002 0.000 1.116 205 M CB -1.375 31.224 32.600 -0.002 0.000 1.889 205 M HN 1.194 nan 8.290 nan 0.000 0.460 206 G N 3.319 112.118 108.800 -0.002 0.000 3.565 206 G HA2 0.684 4.643 3.960 -0.002 0.000 0.346 206 G HA3 0.684 4.643 3.960 -0.002 0.000 0.346 206 G C -0.016 174.883 174.900 -0.002 0.000 1.363 206 G CA 0.390 45.489 45.100 -0.002 0.000 1.134 206 G HN 1.663 nan 8.290 nan 0.000 0.471 207 A N 1.008 123.827 122.820 -0.002 0.000 2.311 207 A HA 0.808 5.127 4.320 -0.002 0.000 0.334 207 A C 0.979 178.561 177.584 -0.003 0.000 1.139 207 A CA -0.229 51.807 52.037 -0.002 0.000 0.830 207 A CB 1.442 20.440 19.000 -0.003 0.000 1.234 207 A HN 0.974 nan 8.150 nan 0.000 0.483 208 G N 0.416 109.215 108.800 -0.003 0.000 3.574 208 G HA2 0.196 4.155 3.960 -0.002 0.000 0.262 208 G HA3 0.196 4.155 3.960 -0.002 0.000 0.262 208 G C 0.071 174.969 174.900 -0.004 0.000 1.231 208 G CA -0.222 44.876 45.100 -0.003 0.000 1.608 208 G HN 0.569 nan 8.290 nan 0.000 0.628 209 N N -0.336 118.361 118.700 -0.004 0.000 2.254 209 N HA 0.004 4.742 4.740 -0.002 0.000 0.190 209 N C 1.793 177.300 175.510 -0.006 0.000 1.107 209 N CA 0.065 53.112 53.050 -0.005 0.000 0.869 209 N CB 1.093 39.577 38.487 -0.005 0.000 0.983 209 N HN 0.195 nan 8.380 nan 0.000 0.487 210 V N 0.518 120.429 119.914 -0.005 0.000 3.623 210 V HA -0.026 4.092 4.120 -0.002 0.000 0.271 210 V C 1.572 177.662 176.094 -0.006 0.000 1.248 210 V CA 0.799 63.095 62.300 -0.006 0.000 1.156 210 V CB 0.017 31.837 31.823 -0.005 0.000 0.870 210 V HN 0.091 nan 8.190 nan 0.000 0.453 211 D N 0.024 120.420 120.400 -0.006 0.000 2.347 211 D HA -0.049 4.590 4.640 -0.002 0.000 0.213 211 D C 1.839 178.134 176.300 -0.008 0.000 0.985 211 D CA 0.712 54.708 54.000 -0.006 0.000 0.879 211 D CB 0.254 41.051 40.800 -0.005 0.000 0.919 211 D HN 0.264 nan 8.370 nan 0.000 0.526 212 I N -0.120 120.446 120.570 -0.008 0.000 2.429 212 I HA -0.110 4.059 4.170 -0.002 0.000 0.247 212 I C 2.373 178.484 176.117 -0.010 0.000 1.099 212 I CA 0.470 61.765 61.300 -0.009 0.000 1.422 212 I CB -1.271 36.724 38.000 -0.008 0.000 1.112 212 I HN 0.008 nan 8.210 nan 0.000 0.430 213 S N 1.287 116.981 115.700 -0.009 0.000 2.389 213 S HA -0.212 4.257 4.470 -0.002 0.000 0.231 213 S C 2.087 176.680 174.600 -0.011 0.000 1.052 213 S CA 2.161 60.355 58.200 -0.010 0.000 1.053 213 S CB -0.614 62.581 63.200 -0.008 0.000 0.886 213 S HN 0.543 nan 8.310 nan 0.000 0.456 214 G N 0.177 108.971 108.800 -0.011 0.000 2.408 214 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.215 214 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.215 214 G C 1.554 176.445 174.900 -0.014 0.000 1.156 214 G CA 0.374 45.467 45.100 -0.011 0.000 0.793 214 G HN 0.538 nan 8.290 nan 0.000 0.535 215 K N -0.206 120.185 120.400 -0.014 0.000 2.365 215 K HA 0.288 4.607 4.320 -0.002 0.000 0.197 215 K C 2.219 178.806 176.600 -0.021 0.000 1.042 215 K CA -0.077 56.199 56.287 -0.018 0.000 0.987 215 K CB 0.007 32.498 32.500 -0.016 0.000 0.779 215 K HN 0.248 nan 8.250 nan 0.000 0.484 216 L N 0.929 122.140 121.223 -0.019 0.000 2.179 216 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 216 L C 1.724 178.580 176.870 -0.024 0.000 1.096 216 L CA 0.850 55.677 54.840 -0.022 0.000 0.779 216 L CB -0.318 41.730 42.059 -0.018 0.000 0.922 216 L HN 0.238 nan 8.230 nan 0.000 0.443 217 N N 0.041 118.728 118.700 -0.021 0.000 2.300 217 N HA -0.181 4.558 4.740 -0.002 0.000 0.179 217 N C 1.673 177.169 175.510 -0.024 0.000 1.016 217 N CA 0.831 53.869 53.050 -0.021 0.000 0.876 217 N CB 0.130 38.607 38.487 -0.017 0.000 0.979 217 N HN 0.403 nan 8.380 nan 0.000 0.432 218 E N 0.437 120.622 120.200 -0.024 0.000 2.274 218 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 218 E C 1.718 178.296 176.600 -0.036 0.000 0.996 218 E CA 0.385 56.769 56.400 -0.027 0.000 0.840 218 E CB 0.181 29.866 29.700 -0.024 0.000 0.772 218 E HN 0.090 nan 8.360 nan 0.000 0.491 219 L N 1.204 122.404 121.223 -0.039 0.000 2.145 219 L HA 0.008 4.346 4.340 -0.002 0.000 0.201 219 L C 2.242 179.079 176.870 -0.054 0.000 1.075 219 L CA 1.485 56.294 54.840 -0.053 0.000 0.773 219 L CB -0.306 41.722 42.059 -0.051 0.000 0.936 219 L HN -0.100 nan 8.230 nan 0.000 0.451 220 K N -0.537 119.838 120.400 -0.042 0.000 2.442 220 K HA -0.179 4.140 4.320 -0.002 0.000 0.200 220 K C 1.582 178.159 176.600 -0.038 0.000 1.045 220 K CA 1.187 57.451 56.287 -0.037 0.000 0.937 220 K CB 0.026 32.508 32.500 -0.029 0.000 0.757 220 K HN 0.464 nan 8.250 nan 0.000 0.474 221 A N 0.439 123.235 122.820 -0.040 0.000 1.924 221 A HA -0.008 4.311 4.320 -0.002 0.000 0.211 221 A C 1.671 179.224 177.584 -0.051 0.000 1.198 221 A CA 0.797 52.811 52.037 -0.038 0.000 0.657 221 A CB -0.370 18.612 19.000 -0.031 0.000 0.852 221 A HN 0.389 nan 8.150 nan 0.000 0.454 222 N N 0.092 118.754 118.700 -0.064 0.000 2.084 222 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 222 N C 1.668 177.110 175.510 -0.113 0.000 1.030 222 N CA 1.573 54.571 53.050 -0.087 0.000 0.849 222 N CB -0.157 38.271 38.487 -0.099 0.000 1.012 222 N HN 0.226 nan 8.380 nan 0.000 0.423 223 V N 1.557 121.404 119.914 -0.112 0.000 2.255 223 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 223 V C 1.899 177.946 176.094 -0.077 0.000 1.051 223 V CA 1.740 63.974 62.300 -0.109 0.000 1.018 223 V CB -0.560 31.228 31.823 -0.059 0.000 0.641 223 V HN 0.334 nan 8.190 nan 0.000 0.445 224 E N 0.315 120.481 120.200 -0.056 0.000 2.153 224 E HA -0.206 4.142 4.350 -0.002 0.000 0.194 224 E C 2.319 178.891 176.600 -0.047 0.000 0.988 224 E CA 1.771 58.146 56.400 -0.042 0.000 0.811 224 E CB -0.277 29.405 29.700 -0.030 0.000 0.746 224 E HN 0.858 nan 8.360 nan 0.000 0.466 225 T N -0.748 113.771 114.554 -0.059 0.000 2.904 225 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 225 T C 1.950 176.599 174.700 -0.086 0.000 1.059 225 T CA 0.555 62.624 62.100 -0.051 0.000 1.137 225 T CB -0.170 68.671 68.868 -0.045 0.000 0.879 225 T HN 0.062 nan 8.240 nan 0.000 0.467 226 I N 0.712 121.185 120.570 -0.161 0.000 2.286 226 I HA -0.007 4.162 4.170 -0.002 0.000 0.245 226 I C 3.102 179.054 176.117 -0.276 0.000 1.104 226 I CA 0.944 62.046 61.300 -0.330 0.000 1.397 226 I CB -0.308 37.411 38.000 -0.467 0.000 1.072 226 I HN 0.197 nan 8.210 nan 0.000 0.417 227 R N 0.826 121.246 120.500 -0.135 0.000 2.139 227 R HA -0.238 4.101 4.340 -0.002 0.000 0.243 227 R C 2.148 178.465 176.300 0.029 0.000 1.145 227 R CA 1.578 57.659 56.100 -0.032 0.000 0.976 227 R CB -0.088 30.201 30.300 -0.018 0.000 0.866 227 R HN 0.427 nan 8.270 nan 0.000 0.449 228 Q N -0.774 119.035 119.800 0.015 0.000 2.369 228 Q HA -0.181 4.158 4.340 -0.002 0.000 0.206 228 Q C 1.682 177.744 176.000 0.103 0.000 0.963 228 Q CA 1.144 56.977 55.803 0.051 0.000 0.894 228 Q CB 0.244 29.003 28.738 0.036 0.000 0.965 228 Q HN 0.286 nan 8.270 nan 0.000 0.475 229 Q N -0.520 119.351 119.800 0.119 0.000 2.042 229 Q HA -0.033 4.306 4.340 -0.002 0.000 0.194 229 Q C 1.089 177.354 176.000 0.442 0.000 0.978 229 Q CA 1.046 57.003 55.803 0.257 0.000 0.828 229 Q CB 0.015 28.867 28.738 0.191 0.000 0.901 229 Q HN 0.237 nan 8.270 nan 0.000 0.461 230 F N 0.144 120.152 119.950 0.095 0.000 2.583 230 F HA -0.020 4.506 4.527 -0.002 0.000 0.297 230 F C 1.907 177.774 175.800 0.111 0.000 1.131 230 F CA 1.045 59.132 58.000 0.145 0.000 1.467 230 F CB -0.782 38.285 39.000 0.112 0.000 1.097 230 F HN 0.140 nan 8.300 nan 0.000 0.586 231 T N -1.677 113.036 114.554 0.264 0.000 3.040 231 T HA -0.018 4.331 4.350 -0.002 0.000 0.250 231 T C 0.002 174.777 174.700 0.124 0.000 1.058 231 T CA -0.071 62.122 62.100 0.156 0.000 0.988 231 T CB -0.271 68.659 68.868 0.104 0.000 0.993 231 T HN -0.033 nan 8.240 nan 0.000 0.519 232 D N 1.530 122.015 120.400 0.142 0.000 2.365 232 D HA 0.256 4.894 4.640 -0.002 0.000 0.237 232 D C -1.692 174.643 176.300 0.060 0.000 1.190 232 D CA -2.337 51.720 54.000 0.096 0.000 0.867 232 D CB 1.682 42.544 40.800 0.104 0.000 1.050 232 D HN 0.002 nan 8.370 nan 0.000 0.491 233 P HA -0.153 nan 4.420 nan 0.000 0.217 233 P C 0.412 177.657 177.300 -0.093 0.000 1.151 233 P CA 1.043 64.159 63.100 0.026 0.000 0.849 233 P CB 0.255 31.985 31.700 0.050 0.000 0.787 234 D N -1.776 118.554 120.400 -0.117 0.000 2.347 234 D HA 0.019 4.658 4.640 -0.002 0.000 0.215 234 D C 1.833 177.845 176.300 -0.481 0.000 0.976 234 D CA 0.718 54.565 54.000 -0.255 0.000 0.884 234 D CB -0.043 40.724 40.800 -0.055 0.000 0.915 234 D HN 0.262 nan 8.370 nan 0.000 0.526 235 L N -0.245 120.829 121.223 -0.248 0.000 2.362 235 L HA 0.090 4.429 4.340 -0.002 0.000 0.204 235 L C 0.935 177.818 176.870 0.021 0.000 1.060 235 L CA 0.604 55.404 54.840 -0.067 0.000 0.827 235 L CB 0.401 42.559 42.059 0.165 0.000 1.027 235 L HN -0.001 nan 8.230 nan 0.000 0.474 236 T N -3.347 111.248 114.554 0.069 0.000 2.956 236 T HA 0.486 4.835 4.350 -0.002 0.000 0.312 236 T C -0.669 174.157 174.700 0.210 0.000 1.151 236 T CA -0.501 61.723 62.100 0.206 0.000 1.024 236 T CB 2.667 71.692 68.868 0.262 0.000 1.140 236 T HN -0.092 nan 8.240 nan 0.000 0.473 237 T N 2.025 116.755 114.554 0.293 0.000 2.883 237 T HA 0.670 5.019 4.350 -0.002 0.000 0.301 237 T C -1.961 172.939 174.700 0.333 0.000 1.158 237 T CA -0.702 61.567 62.100 0.281 0.000 1.007 237 T CB 1.451 70.480 68.868 0.267 0.000 1.186 237 T HN 0.631 nan 8.240 nan 0.000 0.499 238 F N 3.550 123.578 119.950 0.130 0.000 2.443 238 F HA 0.725 5.252 4.527 -0.001 0.000 0.335 238 F C -0.878 174.947 175.800 0.042 0.000 1.104 238 F CA -0.536 57.542 58.000 0.129 0.000 1.013 238 F CB 1.395 40.419 39.000 0.040 0.000 1.136 238 F HN 0.328 nan 8.300 nan 0.000 0.470 239 V N 5.574 125.254 119.914 -0.391 0.000 2.378 239 V HA 0.266 4.385 4.120 -0.002 0.000 0.288 239 V C -0.367 175.512 176.094 -0.360 0.000 1.016 239 V CA -0.910 61.240 62.300 -0.249 0.000 0.840 239 V CB 0.807 32.512 31.823 -0.196 0.000 0.994 239 V HN 0.901 nan 8.190 nan 0.000 0.431 240 C N 4.800 124.068 119.300 -0.053 0.000 2.459 240 C HA 0.747 5.205 4.460 -0.002 0.000 0.374 240 C C 0.392 175.372 174.990 -0.016 0.000 1.241 240 C CA -0.552 58.498 59.018 0.054 0.000 2.352 240 C CB 0.874 28.697 27.740 0.139 0.000 2.490 240 C HN 0.658 nan 8.230 nan 0.000 0.583 241 V N 1.647 121.562 119.914 0.003 0.000 2.709 241 V HA 0.741 4.860 4.120 -0.002 0.000 0.308 241 V C -0.065 176.035 176.094 0.010 0.000 1.062 241 V CA -0.327 61.971 62.300 -0.003 0.000 0.901 241 V CB 1.398 33.215 31.823 -0.011 0.000 1.003 241 V HN 1.229 nan 8.190 nan 0.000 0.425 242 C N 3.713 123.017 119.300 0.007 0.000 3.311 242 C HA 0.811 5.270 4.460 -0.002 0.000 0.325 242 C C -0.850 174.147 174.990 0.011 0.000 1.352 242 C CA -0.867 58.154 59.018 0.004 0.000 1.308 242 C CB 1.021 28.753 27.740 -0.012 0.000 1.619 242 C HN 0.985 nan 8.230 nan 0.000 0.469 243 I N 1.082 121.656 120.570 0.006 0.000 2.822 243 I HA 0.508 4.677 4.170 -0.002 0.000 0.312 243 I C 0.568 176.687 176.117 0.004 0.000 1.011 243 I CA -0.038 61.268 61.300 0.010 0.000 1.105 243 I CB 2.127 40.131 38.000 0.006 0.000 1.291 243 I HN 0.889 nan 8.210 nan 0.000 0.474 244 S N 4.634 120.351 115.700 0.028 0.000 3.983 244 S HA 0.264 4.733 4.470 -0.002 0.000 0.194 244 S C -0.473 174.119 174.600 -0.015 0.000 1.464 244 S CA -0.279 57.949 58.200 0.046 0.000 1.021 244 S CB -0.823 62.446 63.200 0.116 0.000 1.424 244 S HN 0.581 nan 8.310 nan 0.000 0.473 245 E N 0.566 120.659 120.200 -0.178 0.000 2.367 245 E HA 0.257 4.606 4.350 -0.002 0.000 0.273 245 E C -0.019 176.240 176.600 -0.568 0.000 0.903 245 E CA -0.796 55.382 56.400 -0.370 0.000 0.764 245 E CB 0.963 30.595 29.700 -0.114 0.000 1.252 245 E HN 0.359 nan 8.360 nan 0.000 0.446 246 F N 1.940 121.296 119.950 -0.991 0.000 2.032 246 F HA -0.325 4.200 4.527 -0.002 0.000 0.297 246 F C 1.644 177.322 175.800 -0.203 0.000 1.125 246 F CA 1.855 59.495 58.000 -0.599 0.000 1.202 246 F CB -0.002 38.836 39.000 -0.270 0.000 0.958 246 F HN 0.438 nan 8.300 nan 0.000 0.491 247 L N -0.831 120.571 121.223 0.299 0.000 2.127 247 L HA -0.256 4.083 4.340 -0.002 0.000 0.211 247 L C 2.650 179.604 176.870 0.140 0.000 1.089 247 L CA 1.568 56.562 54.840 0.256 0.000 0.757 247 L CB -0.892 41.256 42.059 0.149 0.000 0.899 247 L HN 0.242 nan 8.230 nan 0.000 0.434 248 S N -0.424 115.293 115.700 0.029 0.000 2.436 248 S HA 0.024 4.493 4.470 -0.002 0.000 0.228 248 S C 1.909 176.502 174.600 -0.012 0.000 1.014 248 S CA 0.446 58.653 58.200 0.012 0.000 0.950 248 S CB 0.053 63.246 63.200 -0.012 0.000 0.784 248 S HN 0.287 nan 8.310 nan 0.000 0.504 249 L N -0.169 121.012 121.223 -0.070 0.000 2.109 249 L HA -0.014 4.325 4.340 -0.002 0.000 0.207 249 L C 2.296 179.148 176.870 -0.030 0.000 1.086 249 L CA 1.391 56.197 54.840 -0.056 0.000 0.760 249 L CB -0.657 41.343 42.059 -0.097 0.000 0.910 249 L HN 0.434 nan 8.230 nan 0.000 0.437 250 Y N 1.384 121.555 120.300 -0.215 0.000 2.163 250 Y HA -0.273 4.276 4.550 -0.002 0.000 0.288 250 Y C 2.621 178.488 175.900 -0.055 0.000 1.136 250 Y CA 1.922 59.918 58.100 -0.173 0.000 1.147 250 Y CB 0.013 38.355 38.460 -0.197 0.000 0.987 250 Y HN 0.108 nan 8.280 nan 0.000 0.509 251 E N 0.080 120.315 120.200 0.057 0.000 2.077 251 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 251 E C 2.124 178.681 176.600 -0.071 0.000 0.989 251 E CA 2.299 58.689 56.400 -0.018 0.000 0.800 251 E CB -0.666 29.081 29.700 0.078 0.000 0.746 251 E HN 0.582 nan 8.360 nan 0.000 0.452 252 T N -1.648 112.883 114.554 -0.038 0.000 2.995 252 T HA -0.026 4.323 4.350 -0.002 0.000 0.269 252 T C 1.691 176.372 174.700 -0.030 0.000 1.091 252 T CA 0.931 63.012 62.100 -0.031 0.000 1.128 252 T CB -0.072 68.775 68.868 -0.035 0.000 0.891 252 T HN 0.013 nan 8.240 nan 0.000 0.492 253 E N 1.916 122.092 120.200 -0.039 0.000 2.072 253 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 253 E C 2.382 178.923 176.600 -0.098 0.000 0.982 253 E CA 0.737 57.139 56.400 0.004 0.000 0.803 253 E CB -0.325 29.352 29.700 -0.039 0.000 0.755 253 E HN 0.561 nan 8.360 nan 0.000 0.453 254 R N 0.437 120.810 120.500 -0.213 0.000 2.081 254 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 254 R C 2.648 178.849 176.300 -0.165 0.000 1.131 254 R CA 1.060 57.026 56.100 -0.224 0.000 0.960 254 R CB -0.397 29.732 30.300 -0.285 0.000 0.856 254 R HN 0.239 nan 8.270 nan 0.000 0.436 255 L N 0.732 121.872 121.223 -0.138 0.000 2.017 255 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 255 L C 2.320 179.062 176.870 -0.215 0.000 1.073 255 L CA 1.404 56.141 54.840 -0.172 0.000 0.745 255 L CB -0.213 41.784 42.059 -0.103 0.000 0.894 255 L HN 0.302 nan 8.230 nan 0.000 0.432 256 I N -0.642 119.870 120.570 -0.097 0.000 2.286 256 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 256 I C 2.645 178.708 176.117 -0.091 0.000 1.115 256 I CA 0.894 62.174 61.300 -0.034 0.000 1.392 256 I CB -0.314 37.790 38.000 0.173 0.000 1.065 256 I HN 0.411 nan 8.210 nan 0.000 0.418 257 Q N 0.540 120.274 119.800 -0.109 0.000 2.020 257 Q HA -0.259 4.080 4.340 -0.002 0.000 0.202 257 Q C 2.055 177.915 176.000 -0.232 0.000 0.982 257 Q CA 1.711 57.435 55.803 -0.131 0.000 0.838 257 Q CB -0.483 28.181 28.738 -0.123 0.000 0.899 257 Q HN 0.571 nan 8.270 nan 0.000 0.423 258 E N 0.405 120.413 120.200 -0.320 0.000 2.118 258 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 258 E C 2.065 178.127 176.600 -0.896 0.000 0.992 258 E CA 0.771 56.841 56.400 -0.550 0.000 0.804 258 E CB -0.057 29.347 29.700 -0.494 0.000 0.741 258 E HN 0.274 nan 8.360 nan 0.000 0.458 259 L N 0.524 121.345 121.223 -0.670 0.000 2.217 259 L HA -0.106 4.233 4.340 -0.002 0.000 0.211 259 L C 2.428 179.092 176.870 -0.343 0.000 1.107 259 L CA 0.564 55.027 54.840 -0.628 0.000 0.783 259 L CB -0.145 41.582 42.059 -0.553 0.000 0.919 259 L HN 0.232 nan 8.230 nan 0.000 0.442 260 I N -0.691 119.740 120.570 -0.232 0.000 2.286 260 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 260 I C 2.729 178.799 176.117 -0.078 0.000 1.104 260 I CA 1.351 62.591 61.300 -0.100 0.000 1.397 260 I CB -0.304 37.667 38.000 -0.049 0.000 1.072 260 I HN 0.322 nan 8.210 nan 0.000 0.417 261 S N 0.367 115.992 115.700 -0.126 0.000 2.440 261 S HA -0.196 4.273 4.470 -0.002 0.000 0.238 261 S C 1.885 176.572 174.600 0.146 0.000 1.010 261 S CA 1.071 59.258 58.200 -0.021 0.000 0.972 261 S CB -0.735 62.438 63.200 -0.045 0.000 0.774 261 S HN 0.553 nan 8.310 nan 0.000 0.501 262 Y N 0.827 121.042 120.300 -0.142 0.000 2.523 262 Y HA 0.107 4.656 4.550 -0.002 0.000 0.279 262 Y C 0.532 176.363 175.900 -0.114 0.000 1.139 262 Y CA -0.232 57.769 58.100 -0.165 0.000 1.296 262 Y CB 0.219 38.526 38.460 -0.255 0.000 1.045 262 Y HN 0.194 nan 8.280 nan 0.000 0.538 263 D N 0.154 120.596 120.400 0.069 0.000 3.091 263 D HA -0.171 4.468 4.640 -0.002 0.000 0.216 263 D C -0.194 176.135 176.300 0.048 0.000 1.129 263 D CA 0.627 54.653 54.000 0.043 0.000 0.913 263 D CB -1.380 39.445 40.800 0.042 0.000 1.101 263 D HN 0.258 nan 8.370 nan 0.000 0.426 264 M N 1.223 120.839 119.600 0.025 0.000 2.249 264 M HA 0.309 4.788 4.480 -0.002 0.000 0.351 264 M C -0.242 176.073 176.300 0.024 0.000 1.180 264 M CA -0.243 55.071 55.300 0.023 0.000 1.127 264 M CB 1.070 33.629 32.600 -0.069 0.000 1.546 264 M HN -0.072 nan 8.290 nan 0.000 0.461 265 D N 2.879 123.323 120.400 0.073 0.000 2.312 265 D HA 0.433 5.072 4.640 -0.002 0.000 0.252 265 D C -1.492 174.839 176.300 0.052 0.000 1.150 265 D CA 0.097 54.134 54.000 0.062 0.000 0.870 265 D CB 0.664 41.517 40.800 0.088 0.000 1.153 265 D HN 0.422 nan 8.370 nan 0.000 0.457 266 V N 5.098 124.988 119.914 -0.039 0.000 2.409 266 V HA 0.311 4.430 4.120 -0.002 0.000 0.290 266 V C 0.242 176.007 176.094 -0.548 0.000 1.017 266 V CA -0.635 61.578 62.300 -0.145 0.000 0.841 266 V CB 1.367 33.140 31.823 -0.085 0.000 1.003 266 V HN 0.653 nan 8.190 nan 0.000 0.426 267 N N 2.342 120.713 118.700 -0.549 0.000 2.082 267 N HA 0.127 4.866 4.740 -0.002 0.000 0.228 267 N C -0.371 174.840 175.510 -0.499 0.000 1.341 267 N CA 0.098 52.678 53.050 -0.782 0.000 0.873 267 N CB 1.042 39.367 38.487 -0.271 0.000 1.137 267 N HN 0.552 nan 8.380 nan 0.000 0.505 268 S N 0.805 116.341 115.700 -0.273 0.000 2.571 268 S HA 0.594 5.063 4.470 -0.002 0.000 0.284 268 S C -0.809 173.778 174.600 -0.021 0.000 1.128 268 S CA -0.819 57.363 58.200 -0.029 0.000 0.970 268 S CB 1.567 64.791 63.200 0.039 0.000 1.039 268 S HN 0.287 nan 8.310 nan 0.000 0.485 269 I N 0.949 121.543 120.570 0.040 0.000 2.533 269 I HA 0.705 4.874 4.170 -0.002 0.000 0.290 269 I C -0.972 175.156 176.117 0.019 0.000 1.056 269 I CA -1.344 59.959 61.300 0.006 0.000 1.057 269 I CB 1.533 39.503 38.000 -0.051 0.000 1.240 269 I HN 0.777 nan 8.210 nan 0.000 0.423 270 I N 5.685 126.257 120.570 0.003 0.000 2.321 270 I HA 0.546 4.715 4.170 -0.002 0.000 0.291 270 I C -0.907 175.226 176.117 0.027 0.000 0.998 270 I CA -0.650 60.661 61.300 0.018 0.000 1.227 270 I CB 1.791 39.792 38.000 0.001 0.000 1.368 270 I HN 0.424 nan 8.210 nan 0.000 0.466 271 V N 6.258 126.202 119.914 0.050 0.000 2.304 271 V HA 0.284 4.402 4.120 -0.002 0.000 0.262 271 V C 0.291 176.425 176.094 0.067 0.000 1.061 271 V CA -0.351 61.982 62.300 0.055 0.000 0.872 271 V CB -0.113 31.756 31.823 0.076 0.000 1.077 271 V HN 0.861 nan 8.190 nan 0.000 0.480 272 N N 2.721 121.457 118.700 0.059 0.000 2.434 272 N HA 0.261 5.000 4.740 -0.002 0.000 0.266 272 N C 0.513 176.048 175.510 0.043 0.000 1.223 272 N CA -0.135 52.961 53.050 0.077 0.000 0.972 272 N CB 0.582 39.120 38.487 0.085 0.000 1.207 272 N HN 0.623 nan 8.380 nan 0.000 0.525 273 Q N -1.510 118.312 119.800 0.037 0.000 2.481 273 Q HA -0.209 4.129 4.340 -0.002 0.000 0.258 273 Q C -0.869 175.096 176.000 -0.058 0.000 0.961 273 Q CA 0.136 55.929 55.803 -0.015 0.000 1.121 273 Q CB -1.390 27.339 28.738 -0.016 0.000 1.503 273 Q HN 0.373 nan 8.270 nan 0.000 0.544 274 L N 1.137 122.298 121.223 -0.103 0.000 2.456 274 L HA 0.182 4.521 4.340 -0.002 0.000 0.272 274 L C 0.386 176.965 176.870 -0.486 0.000 1.189 274 L CA 0.706 55.375 54.840 -0.284 0.000 0.846 274 L CB 0.611 42.391 42.059 -0.465 0.000 1.111 274 L HN 0.292 nan 8.230 nan 0.000 0.475 275 L N 0.829 121.687 121.223 -0.609 0.000 2.401 275 L HA 0.492 4.831 4.340 -0.002 0.000 0.263 275 L C -0.884 175.209 176.870 -1.295 0.000 1.004 275 L CA -0.639 53.846 54.840 -0.591 0.000 0.881 275 L CB 0.417 42.320 42.059 -0.261 0.000 1.219 275 L HN 0.248 nan 8.230 nan 0.000 0.441 276 F N 2.501 121.831 119.950 -1.032 0.000 2.650 276 F HA 0.283 4.809 4.527 -0.002 0.000 0.338 276 F C 1.712 176.966 175.800 -0.910 0.000 1.311 276 F CA 0.037 57.207 58.000 -1.383 0.000 1.106 276 F CB 0.298 39.051 39.000 -0.412 0.000 1.500 276 F HN 0.726 nan 8.300 nan 0.000 0.670 277 A N 1.575 123.681 122.820 -1.188 0.000 2.119 277 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 277 A C 2.078 179.646 177.584 -0.027 0.000 1.153 277 A CA 1.004 52.827 52.037 -0.356 0.000 0.692 277 A CB -0.384 18.530 19.000 -0.142 0.000 0.799 277 A HN 0.653 nan 8.150 nan 0.000 0.458 278 E N 0.207 120.484 120.200 0.127 0.000 2.076 278 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 278 E C 1.315 177.996 176.600 0.136 0.000 0.979 278 E CA 1.013 57.553 56.400 0.234 0.000 0.807 278 E CB -0.147 29.782 29.700 0.381 0.000 0.761 278 E HN 0.591 nan 8.360 nan 0.000 0.454 279 N N 0.857 119.634 118.700 0.128 0.000 2.494 279 N HA -0.093 4.646 4.740 -0.002 0.000 0.182 279 N C 0.724 176.269 175.510 0.057 0.000 1.076 279 N CA 1.013 54.113 53.050 0.082 0.000 0.908 279 N CB -0.187 38.343 38.487 0.072 0.000 0.967 279 N HN 0.286 nan 8.380 nan 0.000 0.449 280 D N 1.027 121.457 120.400 0.049 0.000 2.489 280 D HA 0.125 4.764 4.640 -0.002 0.000 0.264 280 D C 1.231 177.513 176.300 -0.029 0.000 1.294 280 D CA 0.840 54.856 54.000 0.026 0.000 0.938 280 D CB -1.497 39.310 40.800 0.012 0.000 0.985 280 D HN 0.381 nan 8.370 nan 0.000 0.492 281 Q N -2.974 116.813 119.800 -0.021 0.000 2.426 281 Q HA -0.044 4.295 4.340 -0.002 0.000 0.254 281 Q C 1.341 177.326 176.000 -0.026 0.000 1.017 281 Q CA 2.250 58.032 55.803 -0.036 0.000 1.083 281 Q CB -2.781 25.908 28.738 -0.082 0.000 1.552 281 Q HN 2.608 nan 8.270 nan 0.000 0.532 282 E N -4.332 115.865 120.200 -0.004 0.000 2.222 282 E HA -0.004 4.345 4.350 -0.002 0.000 0.189 282 E C 0.636 177.231 176.600 -0.008 0.000 1.415 282 E CA 1.915 58.320 56.400 0.008 0.000 0.689 282 E CB -2.952 26.758 29.700 0.017 0.000 1.107 282 E HN 2.706 nan 8.360 nan 0.000 0.350 283 H N -1.444 117.613 119.070 -0.022 0.000 3.269 283 H HA 0.542 5.097 4.556 -0.002 0.000 0.285 283 H C 2.000 177.323 175.328 -0.009 0.000 1.108 283 H CA 1.719 57.749 56.048 -0.030 0.000 1.219 283 H CB -1.621 28.111 29.762 -0.050 0.000 1.295 283 H HN 2.484 nan 8.280 nan 0.000 0.673 284 N N -1.552 117.149 118.700 0.003 0.000 1.192 284 N HA -0.241 4.498 4.740 -0.002 0.000 0.127 284 N C 2.079 177.602 175.510 0.021 0.000 0.811 284 N CA 2.004 55.061 53.050 0.012 0.000 0.897 284 N CB -2.057 36.434 38.487 0.006 0.000 1.110 284 N HN 2.388 nan 8.380 nan 0.000 0.573 285 C N 0.633 119.944 119.300 0.019 0.000 1.843 285 C HA -0.080 4.379 4.460 -0.002 0.000 0.217 285 C C 1.500 176.512 174.990 0.037 0.000 0.933 285 C CA 1.286 60.319 59.018 0.025 0.000 3.147 285 C CB -2.379 25.375 27.740 0.023 0.000 1.806 285 C HN 0.984 nan 8.230 nan 0.000 0.258 286 K N 3.284 123.705 120.400 0.036 0.000 2.217 286 K HA -0.084 4.235 4.320 -0.002 0.000 0.202 286 K C 2.167 178.797 176.600 0.050 0.000 1.051 286 K CA 1.524 57.837 56.287 0.044 0.000 0.952 286 K CB -0.058 32.463 32.500 0.034 0.000 0.736 286 K HN 0.753 nan 8.250 nan 0.000 0.453 287 R N 0.245 120.770 120.500 0.042 0.000 2.120 287 R HA -0.107 4.231 4.340 -0.002 0.000 0.234 287 R C 2.256 178.591 176.300 0.058 0.000 1.123 287 R CA 1.242 57.369 56.100 0.044 0.000 0.975 287 R CB -0.340 29.980 30.300 0.033 0.000 0.866 287 R HN 0.257 nan 8.270 nan 0.000 0.446 288 C N 0.140 119.477 119.300 0.062 0.000 2.505 288 C HA 0.034 4.493 4.460 -0.002 0.000 0.279 288 C C 2.529 177.596 174.990 0.127 0.000 1.316 288 C CA 0.007 59.071 59.018 0.078 0.000 1.720 288 C CB -0.302 27.470 27.740 0.052 0.000 2.050 288 C HN 0.452 nan 8.230 nan 0.000 0.493 289 Q N 1.521 121.395 119.800 0.124 0.000 2.152 289 Q HA -0.157 4.182 4.340 -0.002 0.000 0.206 289 Q C 2.413 178.519 176.000 0.177 0.000 0.985 289 Q CA 1.988 57.900 55.803 0.180 0.000 0.863 289 Q CB -0.881 27.935 28.738 0.131 0.000 0.904 289 Q HN 0.735 nan 8.270 nan 0.000 0.422 290 A N 1.364 124.254 122.820 0.117 0.000 1.877 290 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 290 A C 2.219 179.869 177.584 0.110 0.000 1.186 290 A CA 1.179 53.270 52.037 0.090 0.000 0.620 290 A CB -0.404 18.634 19.000 0.063 0.000 0.822 290 A HN 0.166 nan 8.150 nan 0.000 0.443 291 R N -1.455 119.124 120.500 0.132 0.000 2.091 291 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 291 R C 2.182 178.618 176.300 0.227 0.000 1.136 291 R CA 1.502 57.691 56.100 0.149 0.000 0.959 291 R CB -0.544 29.832 30.300 0.126 0.000 0.856 291 R HN 0.890 nan 8.270 nan 0.000 0.437 292 W N 2.012 123.318 121.300 0.010 0.000 2.338 292 W HA -0.260 4.399 4.660 -0.002 0.000 0.304 292 W C 1.979 178.503 176.519 0.008 0.000 1.212 292 W CA 1.043 58.386 57.345 -0.004 0.000 1.264 292 W CB -0.066 29.396 29.460 0.003 0.000 1.142 292 W HN 0.058 nan 8.180 nan 0.000 0.512 293 K N 0.297 120.677 120.400 -0.035 0.000 2.063 293 K HA -0.294 4.025 4.320 -0.002 0.000 0.208 293 K C 2.259 178.755 176.600 -0.174 0.000 1.048 293 K CA 1.925 58.092 56.287 -0.201 0.000 0.928 293 K CB -0.621 31.831 32.500 -0.079 0.000 0.713 293 K HN 0.173 nan 8.250 nan 0.000 0.442 294 M N 0.847 120.426 119.600 -0.034 0.000 2.077 294 M HA -0.217 4.261 4.480 -0.002 0.000 0.261 294 M C 2.002 178.351 176.300 0.082 0.000 1.070 294 M CA 1.661 56.981 55.300 0.032 0.000 1.125 294 M CB -0.187 32.495 32.600 0.138 0.000 1.339 294 M HN 0.234 nan 8.290 nan 0.000 0.409 295 Q N 0.271 120.134 119.800 0.105 0.000 2.112 295 Q HA -0.246 4.093 4.340 -0.002 0.000 0.206 295 Q C 1.913 177.890 176.000 -0.038 0.000 0.987 295 Q CA 1.968 57.851 55.803 0.134 0.000 0.858 295 Q CB -0.318 28.568 28.738 0.247 0.000 0.905 295 Q HN 0.578 nan 8.270 nan 0.000 0.420 296 K N 0.804 120.986 120.400 -0.364 0.000 2.057 296 K HA -0.142 4.176 4.320 -0.002 0.000 0.207 296 K C 2.128 178.586 176.600 -0.236 0.000 1.049 296 K CA 0.904 56.911 56.287 -0.466 0.000 0.931 296 K CB -0.109 31.919 32.500 -0.787 0.000 0.714 296 K HN 0.024 nan 8.250 nan 0.000 0.440 297 K N 0.535 120.799 120.400 -0.227 0.000 2.103 297 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 297 K C 1.742 178.179 176.600 -0.272 0.000 1.048 297 K CA 1.665 57.791 56.287 -0.268 0.000 0.930 297 K CB -0.063 32.218 32.500 -0.364 0.000 0.716 297 K HN 0.267 nan 8.250 nan 0.000 0.444 298 Y N 0.292 120.572 120.300 -0.033 0.000 2.448 298 Y HA 0.022 4.571 4.550 -0.002 0.000 0.289 298 Y C 2.146 178.050 175.900 0.006 0.000 1.114 298 Y CA 0.174 58.274 58.100 0.000 0.000 1.235 298 Y CB 0.104 38.578 38.460 0.024 0.000 1.045 298 Y HN -0.050 nan 8.280 nan 0.000 0.554 299 L N -0.157 121.135 121.223 0.115 0.000 2.083 299 L HA -0.250 4.089 4.340 -0.002 0.000 0.209 299 L C 1.840 178.752 176.870 0.069 0.000 1.083 299 L CA 1.281 56.176 54.840 0.093 0.000 0.752 299 L CB -0.314 41.781 42.059 0.059 0.000 0.899 299 L HN 0.301 nan 8.230 nan 0.000 0.433 300 D N -0.534 119.875 120.400 0.014 0.000 2.117 300 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 300 D C 2.185 178.494 176.300 0.015 0.000 0.987 300 D CA 1.205 55.203 54.000 -0.004 0.000 0.829 300 D CB 0.075 40.842 40.800 -0.054 0.000 0.961 300 D HN 0.444 nan 8.370 nan 0.000 0.460 301 Q N 0.206 120.023 119.800 0.028 0.000 2.016 301 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 301 Q C 2.585 178.635 176.000 0.084 0.000 0.978 301 Q CA 0.750 56.577 55.803 0.041 0.000 0.833 301 Q CB -0.021 28.766 28.738 0.082 0.000 0.895 301 Q HN 0.323 nan 8.270 nan 0.000 0.427 302 I N 1.254 121.921 120.570 0.162 0.000 2.185 302 I HA -0.336 3.833 4.170 -0.002 0.000 0.246 302 I C 1.779 178.035 176.117 0.232 0.000 1.088 302 I CA 1.190 62.651 61.300 0.268 0.000 1.347 302 I CB -0.399 37.720 38.000 0.198 0.000 1.041 302 I HN 0.232 nan 8.210 nan 0.000 0.415 303 D N 0.333 120.811 120.400 0.131 0.000 2.117 303 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 303 D C 2.111 178.437 176.300 0.043 0.000 0.987 303 D CA 1.261 55.318 54.000 0.094 0.000 0.829 303 D CB -0.061 40.780 40.800 0.068 0.000 0.961 303 D HN 0.403 nan 8.370 nan 0.000 0.460 304 E N -0.600 119.604 120.200 0.006 0.000 2.230 304 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 304 E C 1.891 178.419 176.600 -0.119 0.000 0.987 304 E CA 0.030 56.403 56.400 -0.045 0.000 0.841 304 E CB 0.185 29.858 29.700 -0.044 0.000 0.783 304 E HN 0.056 nan 8.360 nan 0.000 0.481 305 L N -0.259 120.862 121.223 -0.171 0.000 2.209 305 L HA -0.006 4.333 4.340 -0.002 0.000 0.207 305 L C 0.270 176.700 176.870 -0.733 0.000 1.094 305 L CA 1.324 55.900 54.840 -0.439 0.000 0.790 305 L CB 0.212 41.959 42.059 -0.519 0.000 0.932 305 L HN 0.085 nan 8.230 nan 0.000 0.447 306 Y N -0.882 119.299 120.300 -0.200 0.000 2.617 306 Y HA 0.275 4.823 4.550 -0.002 0.000 0.328 306 Y C 1.547 177.342 175.900 -0.175 0.000 0.946 306 Y CA -0.322 57.567 58.100 -0.351 0.000 1.241 306 Y CB -0.129 38.164 38.460 -0.278 0.000 1.226 306 Y HN 0.184 nan 8.280 nan 0.000 0.582 307 E N 0.708 120.870 120.200 -0.063 0.000 2.153 307 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 307 E C 0.886 177.506 176.600 0.033 0.000 0.988 307 E CA 1.614 58.016 56.400 0.002 0.000 0.811 307 E CB 0.244 29.929 29.700 -0.026 0.000 0.746 307 E HN 0.513 nan 8.360 nan 0.000 0.466 308 D N -0.527 119.876 120.400 0.005 0.000 2.347 308 D HA -0.036 4.603 4.640 -0.002 0.000 0.215 308 D C 0.300 176.776 176.300 0.292 0.000 0.976 308 D CA 0.553 54.613 54.000 0.100 0.000 0.884 308 D CB 0.041 40.897 40.800 0.093 0.000 0.915 308 D HN 0.179 nan 8.370 nan 0.000 0.526 309 F N -0.256 119.711 119.950 0.030 0.000 2.375 309 F HA 0.237 4.763 4.527 -0.002 0.000 0.317 309 F C 0.941 176.724 175.800 -0.029 0.000 1.124 309 F CA -1.012 56.990 58.000 0.003 0.000 1.050 309 F CB 0.756 39.820 39.000 0.107 0.000 1.314 309 F HN -0.263 nan 8.300 nan 0.000 0.511 310 H N 0.394 119.597 119.070 0.222 0.000 2.872 310 H HA 0.251 4.806 4.556 -0.002 0.000 0.273 310 H C -0.740 174.662 175.328 0.124 0.000 1.205 310 H CA -0.526 55.597 56.048 0.125 0.000 1.342 310 H CB 0.596 30.389 29.762 0.051 0.000 1.469 310 H HN 0.106 nan 8.280 nan 0.000 0.487 311 V N 5.487 125.549 119.914 0.247 0.000 2.299 311 V HA 0.048 4.167 4.120 -0.002 0.000 0.255 311 V C 0.202 176.386 176.094 0.150 0.000 1.100 311 V CA -0.570 61.837 62.300 0.179 0.000 0.938 311 V CB 0.362 32.288 31.823 0.173 0.000 1.139 311 V HN 0.420 nan 8.190 nan 0.000 0.490 312 V N 5.462 125.447 119.914 0.118 0.000 2.408 312 V HA 0.274 4.392 4.120 -0.002 0.000 0.267 312 V C 0.348 176.506 176.094 0.107 0.000 1.047 312 V CA -0.607 61.751 62.300 0.096 0.000 0.937 312 V CB 1.152 33.003 31.823 0.047 0.000 0.999 312 V HN 0.735 nan 8.190 nan 0.000 0.472 313 K N 5.865 126.356 120.400 0.151 0.000 2.248 313 K HA 0.547 4.865 4.320 -0.002 0.000 0.281 313 K C -0.398 176.322 176.600 0.200 0.000 1.054 313 K CA -0.036 56.382 56.287 0.217 0.000 0.903 313 K CB 0.718 33.430 32.500 0.353 0.000 1.077 313 K HN 0.440 nan 8.250 nan 0.000 0.474 314 M N 5.168 124.858 119.600 0.150 0.000 2.311 314 M HA 0.377 4.856 4.480 -0.002 0.000 0.325 314 M C -2.353 174.010 176.300 0.105 0.000 1.061 314 M CA -2.938 52.406 55.300 0.072 0.000 0.957 314 M CB 1.543 34.188 32.600 0.075 0.000 1.646 314 M HN 0.351 nan 8.290 nan 0.000 0.434 315 P HA 0.158 nan 4.420 nan 0.000 0.272 315 P C -0.777 176.522 177.300 -0.002 0.000 1.230 315 P CA -0.597 62.461 63.100 -0.069 0.000 0.788 315 P CB 0.964 32.214 31.700 -0.751 0.000 0.949 316 L N 3.220 124.405 121.223 -0.062 0.000 2.265 316 L HA 0.272 4.611 4.340 -0.002 0.000 0.288 316 L C -0.233 176.567 176.870 -0.116 0.000 1.058 316 L CA -0.292 54.498 54.840 -0.084 0.000 0.809 316 L CB -0.237 41.772 42.059 -0.083 0.000 1.179 316 L HN 0.401 nan 8.230 nan 0.000 0.429 317 C N 3.257 122.460 119.300 -0.162 0.000 2.396 317 C HA 0.708 5.167 4.460 -0.002 0.000 0.359 317 C C 0.838 175.767 174.990 -0.101 0.000 1.307 317 C CA -0.526 58.386 59.018 -0.176 0.000 2.392 317 C CB 0.882 28.473 27.740 -0.249 0.000 2.245 317 C HN 0.946 nan 8.230 nan 0.000 0.615 318 A N 1.431 124.215 122.820 -0.060 0.000 2.650 318 A HA 0.588 4.907 4.320 -0.002 0.000 0.320 318 A C 0.658 178.226 177.584 -0.027 0.000 1.466 318 A CA 0.715 52.757 52.037 0.009 0.000 1.099 318 A CB -1.028 18.026 19.000 0.091 0.000 1.136 318 A HN 2.041 nan 8.150 nan 0.000 0.532 319 G N 1.811 110.586 108.800 -0.043 0.000 2.512 319 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.210 319 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.210 319 G C -0.457 174.388 174.900 -0.091 0.000 1.295 319 G CA -0.266 44.803 45.100 -0.052 0.000 0.934 319 G HN 0.785 nan 8.290 nan 0.000 0.554 320 E N -0.547 119.602 120.200 -0.085 0.000 2.319 320 E HA 0.548 4.896 4.350 -0.002 0.000 0.268 320 E C -0.120 176.394 176.600 -0.143 0.000 1.050 320 E CA -0.442 55.892 56.400 -0.111 0.000 0.878 320 E CB 1.511 31.164 29.700 -0.078 0.000 1.066 320 E HN 0.415 nan 8.360 nan 0.000 0.406 321 I N 2.705 123.158 120.570 -0.195 0.000 2.371 321 I HA 0.324 4.492 4.170 -0.002 0.000 0.282 321 I C -0.086 175.930 176.117 -0.169 0.000 1.031 321 I CA -0.275 60.892 61.300 -0.223 0.000 1.180 321 I CB 0.676 38.442 38.000 -0.389 0.000 1.336 321 I HN 0.275 nan 8.210 nan 0.000 0.467 322 R N 4.234 124.665 120.500 -0.115 0.000 2.795 322 R HA 0.791 5.130 4.340 -0.002 0.000 0.275 322 R C -0.533 175.737 176.300 -0.050 0.000 0.981 322 R CA -0.269 55.776 56.100 -0.092 0.000 0.917 322 R CB 2.226 32.491 30.300 -0.057 0.000 1.202 322 R HN 0.722 nan 8.270 nan 0.000 0.469 323 G N 2.200 110.985 108.800 -0.025 0.000 2.721 323 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 323 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 323 G C 0.216 175.168 174.900 0.087 0.000 1.236 323 G CA -0.239 44.897 45.100 0.061 0.000 0.786 323 G HN 0.670 nan 8.290 nan 0.000 0.616 324 L N 0.970 122.317 121.223 0.207 0.000 2.043 324 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 324 L C 2.790 179.722 176.870 0.104 0.000 1.075 324 L CA 2.651 57.627 54.840 0.226 0.000 0.752 324 L CB -0.298 41.891 42.059 0.216 0.000 0.891 324 L HN 0.743 nan 8.230 nan 0.000 0.432 325 N N 0.203 118.944 118.700 0.069 0.000 2.043 325 N HA -0.190 4.548 4.740 -0.002 0.000 0.193 325 N C 1.536 177.058 175.510 0.019 0.000 1.037 325 N CA 1.621 54.693 53.050 0.036 0.000 0.851 325 N CB -0.331 38.173 38.487 0.029 0.000 1.027 325 N HN 0.320 nan 8.380 nan 0.000 0.422 326 N N 0.373 119.080 118.700 0.011 0.000 2.216 326 N HA -0.005 4.734 4.740 -0.002 0.000 0.183 326 N C 1.763 177.275 175.510 0.003 0.000 1.017 326 N CA 0.370 53.418 53.050 -0.004 0.000 0.861 326 N CB -0.277 38.192 38.487 -0.029 0.000 0.986 326 N HN 0.243 nan 8.380 nan 0.000 0.428 327 L N 0.720 121.938 121.223 -0.008 0.000 2.046 327 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 327 L C 2.156 179.044 176.870 0.029 0.000 1.077 327 L CA 1.140 55.979 54.840 -0.001 0.000 0.747 327 L CB -0.623 41.386 42.059 -0.083 0.000 0.896 327 L HN 0.167 nan 8.230 nan 0.000 0.432 328 T N -0.726 113.836 114.554 0.014 0.000 2.674 328 T HA -0.233 4.116 4.350 -0.002 0.000 0.265 328 T C 1.939 176.588 174.700 -0.084 0.000 1.039 328 T CA 1.362 63.447 62.100 -0.025 0.000 1.150 328 T CB -0.056 68.805 68.868 -0.011 0.000 0.864 328 T HN 0.176 nan 8.240 nan 0.000 0.427 329 K N -0.128 120.234 120.400 -0.063 0.000 2.103 329 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 329 K C 1.913 178.372 176.600 -0.235 0.000 1.048 329 K CA 1.292 57.505 56.287 -0.123 0.000 0.930 329 K CB -0.261 32.216 32.500 -0.038 0.000 0.716 329 K HN 0.249 nan 8.250 nan 0.000 0.444 330 F N 1.184 120.977 119.950 -0.262 0.000 2.074 330 F HA -0.179 4.346 4.527 -0.002 0.000 0.293 330 F C 2.386 177.991 175.800 -0.325 0.000 1.116 330 F CA 1.691 59.530 58.000 -0.268 0.000 1.212 330 F CB -0.902 38.014 39.000 -0.140 0.000 0.998 330 F HN 0.066 nan 8.300 nan 0.000 0.471 331 S N 0.771 116.315 115.700 -0.260 0.000 2.441 331 S HA -0.378 4.091 4.470 -0.002 0.000 0.242 331 S C 1.921 176.299 174.600 -0.370 0.000 1.018 331 S CA 1.488 59.500 58.200 -0.313 0.000 0.988 331 S CB -1.362 61.747 63.200 -0.152 0.000 0.778 331 S HN 0.804 nan 8.310 nan 0.000 0.498 332 Q N 0.414 119.931 119.800 -0.471 0.000 2.291 332 Q HA -0.058 4.281 4.340 -0.002 0.000 0.206 332 Q C 1.351 177.153 176.000 -0.330 0.000 0.976 332 Q CA 1.291 56.837 55.803 -0.428 0.000 0.875 332 Q CB -0.810 27.631 28.738 -0.495 0.000 0.927 332 Q HN 0.753 nan 8.270 nan 0.000 0.450 333 F N 0.340 120.180 119.950 -0.184 0.000 2.773 333 F HA 0.196 4.722 4.527 -0.002 0.000 0.304 333 F C 1.427 177.128 175.800 -0.166 0.000 1.129 333 F CA -0.299 57.615 58.000 -0.142 0.000 1.378 333 F CB 0.301 39.232 39.000 -0.114 0.000 1.095 333 F HN 0.041 nan 8.300 nan 0.000 0.565 334 L N -0.427 120.742 121.223 -0.091 0.000 2.375 334 L HA -0.042 4.297 4.340 -0.002 0.000 0.215 334 L C 1.988 178.830 176.870 -0.047 0.000 1.108 334 L CA 0.597 55.381 54.840 -0.092 0.000 0.830 334 L CB -0.292 41.677 42.059 -0.149 0.000 0.959 334 L HN 0.180 nan 8.230 nan 0.000 0.457 335 N N 0.673 119.356 118.700 -0.028 0.000 2.258 335 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 335 N C 0.712 176.238 175.510 0.026 0.000 1.029 335 N CA 0.869 53.930 53.050 0.018 0.000 0.857 335 N CB 0.413 38.912 38.487 0.021 0.000 1.008 335 N HN -0.018 nan 8.380 nan 0.000 0.433 336 K N 1.536 121.961 120.400 0.041 0.000 2.449 336 K HA 0.070 4.389 4.320 -0.002 0.000 0.257 336 K C -0.837 175.818 176.600 0.092 0.000 0.989 336 K CA -0.613 55.694 56.287 0.034 0.000 0.916 336 K CB 0.571 33.085 32.500 0.022 0.000 1.136 336 K HN 0.179 nan 8.250 nan 0.000 0.439 337 E N 4.101 124.330 120.200 0.048 0.000 3.056 337 E HA -0.253 4.096 4.350 -0.002 0.000 0.264 337 E C -0.585 176.006 176.600 -0.015 0.000 0.899 337 E CA 0.378 56.807 56.400 0.048 0.000 0.966 337 E CB -0.048 29.670 29.700 0.029 0.000 0.913 337 E HN 0.489 nan 8.360 nan 0.000 0.522 338 Y N 3.283 123.455 120.300 -0.214 0.000 2.683 338 Y HA -0.027 4.522 4.550 -0.002 0.000 0.340 338 Y C 0.123 175.735 175.900 -0.480 0.000 1.245 338 Y CA 0.335 58.088 58.100 -0.577 0.000 1.485 338 Y CB 0.665 38.750 38.460 -0.624 0.000 1.328 338 Y HN 0.534 nan 8.280 nan 0.000 0.603 339 N N 7.861 125.822 118.700 -1.231 0.000 2.696 339 N HA 0.240 4.979 4.740 -0.002 0.000 0.246 339 N C -2.135 172.651 175.510 -1.207 0.000 1.057 339 N CA -2.247 50.266 53.050 -0.896 0.000 0.867 339 N CB 1.322 39.489 38.487 -0.533 0.000 1.141 339 N HN 0.438 nan 8.380 nan 0.000 0.517 340 P HA -0.166 nan 4.420 nan 0.000 0.218 340 P C 1.357 178.438 177.300 -0.366 0.000 1.146 340 P CA 1.092 63.757 63.100 -0.725 0.000 0.820 340 P CB 0.701 32.046 31.700 -0.591 0.000 0.778 341 I N -0.011 120.369 120.570 -0.317 0.000 2.206 341 I HA -0.130 4.039 4.170 -0.002 0.000 0.239 341 I C 2.723 178.735 176.117 -0.174 0.000 1.078 341 I CA 2.175 63.372 61.300 -0.173 0.000 1.367 341 I CB -1.222 36.703 38.000 -0.125 0.000 1.078 341 I HN 0.091 nan 8.210 nan 0.000 0.413 342 T N -2.795 111.617 114.554 -0.236 0.000 2.976 342 T HA -0.018 4.331 4.350 -0.002 0.000 0.257 342 T C 1.305 175.882 174.700 -0.205 0.000 1.051 342 T CA 0.657 62.647 62.100 -0.182 0.000 1.141 342 T CB -0.282 68.492 68.868 -0.156 0.000 0.881 342 T HN 0.063 nan 8.240 nan 0.000 0.461 343 D N 1.543 121.704 120.400 -0.398 0.000 2.352 343 D HA 0.219 4.858 4.640 -0.002 0.000 0.232 343 D C 2.010 178.191 176.300 -0.198 0.000 1.055 343 D CA 0.441 54.217 54.000 -0.374 0.000 0.891 343 D CB -0.487 39.819 40.800 -0.823 0.000 0.897 343 D HN 0.594 nan 8.370 nan 0.000 0.529 344 G N 1.271 110.002 108.800 -0.115 0.000 2.446 344 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 344 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 344 G C 1.655 176.739 174.900 0.306 0.000 1.168 344 G CA 0.410 45.611 45.100 0.169 0.000 0.771 344 G HN 0.147 nan 8.290 nan 0.000 0.551 345 K N 0.435 120.956 120.400 0.202 0.000 2.442 345 K HA 0.007 4.326 4.320 -0.002 0.000 0.199 345 K C 2.348 179.059 176.600 0.185 0.000 1.044 345 K CA 0.393 56.802 56.287 0.203 0.000 0.941 345 K CB -0.326 32.238 32.500 0.107 0.000 0.759 345 K HN 0.370 nan 8.250 nan 0.000 0.472 346 V N 1.012 121.033 119.914 0.178 0.000 2.599 346 V HA -0.128 3.990 4.120 -0.002 0.000 0.245 346 V C 1.859 178.064 176.094 0.184 0.000 1.046 346 V CA 1.012 63.436 62.300 0.207 0.000 1.065 346 V CB -0.377 31.655 31.823 0.349 0.000 0.703 346 V HN 0.252 nan 8.190 nan 0.000 0.464 347 I N -3.539 117.102 120.570 0.118 0.000 3.793 347 I HA 0.123 4.291 4.170 -0.002 0.000 0.315 347 I C 1.529 177.516 176.117 -0.216 0.000 1.275 347 I CA 1.022 62.303 61.300 -0.032 0.000 1.214 347 I CB -0.602 37.345 38.000 -0.088 0.000 1.018 347 I HN 0.138 nan 8.210 nan 0.000 0.439 348 Y N 1.212 121.576 120.300 0.107 0.000 2.458 348 Y HA 0.356 4.904 4.550 -0.002 0.000 0.256 348 Y C 1.374 177.303 175.900 0.048 0.000 1.159 348 Y CA -0.221 57.917 58.100 0.063 0.000 1.261 348 Y CB -0.159 38.333 38.460 0.053 0.000 1.119 348 Y HN 0.326 nan 8.280 nan 0.000 0.524 349 E N 0.239 120.530 120.200 0.152 0.000 2.465 349 E HA 0.235 4.584 4.350 -0.002 0.000 0.195 349 E C -0.128 176.512 176.600 0.066 0.000 1.028 349 E CA 0.201 56.662 56.400 0.102 0.000 0.899 349 E CB 0.494 30.247 29.700 0.088 0.000 1.032 349 E HN 0.330 nan 8.360 nan 0.000 0.468 350 L N 0.000 121.258 121.223 0.058 0.000 2.949 350 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 350 L CA 0.000 54.850 54.840 0.016 0.000 0.813 350 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502