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 2b7c_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSHINVVVIG HVDSGKSTTT GHLIYKCGGI DKRTIEKFEK EAAELGKGSF DATA SEQUENCE KYAWVLDKLK AERERGITID IALWKFETPK YQVTVIDAPG HRDFIKNMIT DATA SEQUENCE GTSQADCAIL IIAGGVGEFE AGISKDGQTR EHALLAFTLG VRQLIVAVNK DATA SEQUENCE MDSVKWDESR FQEIVKETSN FIKKVGYNPK TVPFVPISGW NGDNMIEATT DATA SEQUENCE NAPWYKGWEK ETKAGVVKGK TLLEAIDAIE QPSRPTDKPL RLPLQDVYKI DATA SEQUENCE GGIGTVPVGR VETGVIKPGM VVTFAPAGVT TEVKSVEMHH EQLEQGVPGD DATA SEQUENCE NVGFNVKNVS VKEIRRGNVC GDAKNDPPKG CASFNATVIV LNHPGQISAG DATA SEQUENCE YSPVLDCHTA HIACRFDELL EKNDRRSGKK LEDHPKFLKS GDAALVKFVP DATA SEQUENCE SKPMCVEAFS EYPPLGRFAV RDMRQTVAVG VIKSVDK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.659 176.600 0.098 0.000 0.988 5 K CA 0.000 56.315 56.287 0.046 0.000 0.838 5 K CB 0.000 32.530 32.500 0.050 0.000 1.064 6 S N 0.506 116.289 115.700 0.138 0.000 2.593 6 S HA 0.138 4.609 4.470 0.002 0.000 0.269 6 S C -0.740 174.027 174.600 0.278 0.000 1.334 6 S CA -0.047 58.280 58.200 0.212 0.000 1.015 6 S CB 0.334 63.689 63.200 0.259 0.000 0.912 6 S HN 0.562 nan 8.310 nan 0.000 0.541 7 H N 1.783 120.905 119.070 0.087 0.000 2.492 7 H HA 0.704 5.261 4.556 0.002 0.000 0.345 7 H C -0.269 175.003 175.328 -0.093 0.000 1.136 7 H CA -0.606 55.447 56.048 0.007 0.000 1.202 7 H CB 0.897 30.657 29.762 -0.003 0.000 1.524 7 H HN 0.652 nan 8.280 nan 0.000 0.506 8 I N 0.994 120.971 120.570 -0.989 0.000 2.994 8 I HA 0.519 4.691 4.170 0.002 0.000 0.306 8 I C -1.316 174.337 176.117 -0.773 0.000 1.195 8 I CA -1.196 59.636 61.300 -0.781 0.000 1.001 8 I CB 2.646 40.205 38.000 -0.735 0.000 1.244 8 I HN 0.416 nan 8.210 nan 0.000 0.437 9 N N 2.770 121.230 118.700 -0.401 0.000 2.362 9 N HA 0.677 5.419 4.740 0.002 0.000 0.298 9 N C -1.238 174.205 175.510 -0.113 0.000 1.048 9 N CA -0.427 52.512 53.050 -0.184 0.000 0.858 9 N CB 2.871 41.326 38.487 -0.054 0.000 1.218 9 N HN 0.446 nan 8.380 nan 0.000 0.488 10 V N 1.268 121.160 119.914 -0.037 0.000 2.789 10 V HA 0.422 4.544 4.120 0.002 0.000 0.311 10 V C -0.487 175.646 176.094 0.064 0.000 1.073 10 V CA -0.883 61.419 62.300 0.003 0.000 0.921 10 V CB 2.543 34.375 31.823 0.015 0.000 1.009 10 V HN 0.357 nan 8.190 nan 0.000 0.426 11 V N 5.701 125.655 119.914 0.067 0.000 2.495 11 V HA 0.649 4.770 4.120 0.002 0.000 0.298 11 V C -0.654 175.490 176.094 0.082 0.000 1.031 11 V CA -0.265 62.092 62.300 0.096 0.000 0.871 11 V CB 2.071 33.962 31.823 0.115 0.000 0.988 11 V HN 0.643 nan 8.190 nan 0.000 0.432 12 V N 8.379 128.345 119.914 0.086 0.000 2.394 12 V HA 0.533 4.654 4.120 0.002 0.000 0.282 12 V C 0.110 176.259 176.094 0.092 0.000 1.031 12 V CA -0.312 62.031 62.300 0.073 0.000 0.881 12 V CB 1.211 33.071 31.823 0.062 0.000 0.982 12 V HN 0.836 nan 8.190 nan 0.000 0.451 13 I N 1.903 122.541 120.570 0.112 0.000 2.892 13 I HA 1.112 5.284 4.170 0.002 0.000 0.306 13 I C 0.089 176.293 176.117 0.145 0.000 1.078 13 I CA -0.623 60.784 61.300 0.178 0.000 1.032 13 I CB 2.513 40.666 38.000 0.254 0.000 1.229 13 I HN 0.761 nan 8.210 nan 0.000 0.435 14 G N 1.456 110.348 108.800 0.153 0.000 2.328 14 G HA2 0.131 4.092 3.960 0.002 0.000 0.299 14 G HA3 0.131 4.092 3.960 0.002 0.000 0.299 14 G C -1.858 173.103 174.900 0.103 0.000 1.435 14 G CA -0.842 44.329 45.100 0.118 0.000 0.865 14 G HN 1.029 nan 8.290 nan 0.000 0.601 15 H N 0.099 119.170 119.070 0.001 0.000 2.757 15 H HA 0.197 4.754 4.556 0.002 0.000 0.370 15 H C 2.133 177.460 175.328 -0.001 0.000 1.172 15 H CA 0.835 56.873 56.048 -0.018 0.000 1.426 15 H CB 1.721 31.453 29.762 -0.049 0.000 1.438 15 H HN 0.756 nan 8.280 nan 0.000 0.612 16 V N 0.722 120.353 119.914 -0.471 0.000 2.568 16 V HA -0.177 3.945 4.120 0.002 0.000 0.253 16 V C 0.892 177.002 176.094 0.027 0.000 1.072 16 V CA 2.078 64.257 62.300 -0.202 0.000 1.084 16 V CB -0.170 31.489 31.823 -0.273 0.000 0.676 16 V HN 0.618 nan 8.190 nan 0.000 0.469 17 D N 0.616 121.188 120.400 0.287 0.000 2.342 17 D HA 0.126 4.767 4.640 0.002 0.000 0.221 17 D C 2.151 178.545 176.300 0.156 0.000 1.101 17 D CA 0.999 55.132 54.000 0.220 0.000 0.837 17 D CB 0.632 41.568 40.800 0.227 0.000 0.938 17 D HN 0.749 nan 8.370 nan 0.000 0.508 18 S N -0.477 115.317 115.700 0.155 0.000 2.461 18 S HA 0.109 4.580 4.470 0.002 0.000 0.228 18 S C 1.833 176.476 174.600 0.072 0.000 1.005 18 S CA 0.636 58.897 58.200 0.102 0.000 0.942 18 S CB -0.002 63.260 63.200 0.104 0.000 0.776 18 S HN 0.244 nan 8.310 nan 0.000 0.514 19 G N 2.559 111.400 108.800 0.068 0.000 2.147 19 G HA2 -0.350 3.611 3.960 0.002 0.000 0.244 19 G HA3 -0.350 3.611 3.960 0.002 0.000 0.244 19 G C 0.652 175.582 174.900 0.049 0.000 1.005 19 G CA 0.545 45.680 45.100 0.059 0.000 0.713 19 G HN 0.784 nan 8.290 nan 0.000 0.515 20 K N -0.545 119.884 120.400 0.048 0.000 2.211 20 K HA 0.094 4.415 4.320 0.002 0.000 0.203 20 K C 2.193 178.807 176.600 0.023 0.000 1.050 20 K CA 1.721 58.030 56.287 0.037 0.000 0.945 20 K CB -0.211 32.318 32.500 0.049 0.000 0.732 20 K HN 0.236 nan 8.250 nan 0.000 0.451 21 S N 0.763 116.484 115.700 0.035 0.000 2.395 21 S HA -0.052 4.419 4.470 0.002 0.000 0.225 21 S C 1.841 176.446 174.600 0.008 0.000 1.027 21 S CA 1.365 59.584 58.200 0.032 0.000 0.965 21 S CB -0.170 63.071 63.200 0.068 0.000 0.812 21 S HN 0.426 nan 8.310 nan 0.000 0.482 22 T N 1.967 116.544 114.554 0.038 0.000 2.777 22 T HA -0.071 4.281 4.350 0.002 0.000 0.266 22 T C 2.027 176.761 174.700 0.056 0.000 1.040 22 T CA 1.585 63.725 62.100 0.066 0.000 1.141 22 T CB -0.526 68.402 68.868 0.101 0.000 0.868 22 T HN 0.394 nan 8.240 nan 0.000 0.444 23 T N 1.653 116.222 114.554 0.026 0.000 2.737 23 T HA -0.099 4.252 4.350 0.002 0.000 0.265 23 T C 2.285 176.951 174.700 -0.057 0.000 1.038 23 T CA 1.591 63.688 62.100 -0.005 0.000 1.144 23 T CB -0.629 68.230 68.868 -0.014 0.000 0.866 23 T HN 0.380 nan 8.240 nan 0.000 0.434 24 T N 1.164 115.653 114.554 -0.109 0.000 2.708 24 T HA -0.050 4.301 4.350 0.002 0.000 0.266 24 T C 2.256 176.707 174.700 -0.415 0.000 1.037 24 T CA 1.333 63.290 62.100 -0.238 0.000 1.146 24 T CB -0.888 67.840 68.868 -0.234 0.000 0.865 24 T HN 0.511 nan 8.240 nan 0.000 0.435 25 G N 0.961 109.529 108.800 -0.387 0.000 2.440 25 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 25 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 25 G C 1.409 176.191 174.900 -0.198 0.000 1.154 25 G CA 0.933 45.763 45.100 -0.452 0.000 0.767 25 G HN 0.543 nan 8.290 nan 0.000 0.552 26 H N 0.564 119.550 119.070 -0.140 0.000 2.353 26 H HA 0.066 4.624 4.556 0.002 0.000 0.300 26 H C 2.607 177.808 175.328 -0.211 0.000 1.090 26 H CA 1.286 57.279 56.048 -0.092 0.000 1.327 26 H CB -0.216 29.515 29.762 -0.051 0.000 1.383 26 H HN 0.284 nan 8.280 nan 0.000 0.508 27 L N 0.067 121.215 121.223 -0.125 0.000 1.989 27 L HA -0.218 4.123 4.340 0.002 0.000 0.211 27 L C 2.815 179.363 176.870 -0.537 0.000 1.071 27 L CA 1.340 55.966 54.840 -0.357 0.000 0.749 27 L CB -0.340 41.414 42.059 -0.509 0.000 0.890 27 L HN 0.215 nan 8.230 nan 0.000 0.431 28 I N -1.634 118.644 120.570 -0.486 0.000 2.179 28 I HA -0.361 3.810 4.170 0.002 0.000 0.242 28 I C 2.479 178.547 176.117 -0.080 0.000 1.088 28 I CA 1.308 62.440 61.300 -0.280 0.000 1.357 28 I CB -0.629 37.241 38.000 -0.217 0.000 1.051 28 I HN 0.210 nan 8.210 nan 0.000 0.409 29 Y N 2.340 122.479 120.300 -0.269 0.000 2.053 29 Y HA -0.250 4.301 4.550 0.002 0.000 0.277 29 Y C 2.188 177.907 175.900 -0.301 0.000 1.159 29 Y CA 1.605 59.564 58.100 -0.234 0.000 1.125 29 Y CB -0.424 37.865 38.460 -0.285 0.000 0.969 29 Y HN 0.063 nan 8.280 nan 0.000 0.492 30 K N -0.716 119.426 120.400 -0.431 0.000 2.487 30 K HA 0.057 4.378 4.320 0.002 0.000 0.192 30 K C 1.181 177.641 176.600 -0.233 0.000 1.027 30 K CA 0.499 56.474 56.287 -0.520 0.000 1.054 30 K CB -0.872 31.185 32.500 -0.738 0.000 0.824 30 K HN 0.297 nan 8.250 nan 0.000 0.510 31 C N 0.582 119.800 119.300 -0.136 0.000 2.760 31 C HA 0.289 4.750 4.460 0.002 0.000 0.293 31 C C 1.235 176.286 174.990 0.101 0.000 1.383 31 C CA -0.212 58.807 59.018 0.002 0.000 1.771 31 C CB -0.892 26.859 27.740 0.018 0.000 2.353 31 C HN 0.677 nan 8.230 nan 0.000 0.578 32 G N 1.194 110.035 108.800 0.068 0.000 2.179 32 G HA2 -0.224 3.737 3.960 0.002 0.000 0.257 32 G HA3 -0.224 3.737 3.960 0.002 0.000 0.257 32 G C 0.900 175.893 174.900 0.155 0.000 1.010 32 G CA 0.497 45.663 45.100 0.110 0.000 0.736 32 G HN 0.666 nan 8.290 nan 0.000 0.513 33 G N -0.827 108.084 108.800 0.186 0.000 2.880 33 G HA2 0.444 4.405 3.960 0.002 0.000 0.209 33 G HA3 0.444 4.405 3.960 0.002 0.000 0.209 33 G C 0.725 175.763 174.900 0.230 0.000 1.157 33 G CA 0.311 45.558 45.100 0.244 0.000 0.779 33 G HN 0.610 nan 8.290 nan 0.000 0.539 34 I N 0.702 121.386 120.570 0.189 0.000 2.488 34 I HA 0.158 4.329 4.170 0.002 0.000 0.299 34 I C -0.156 176.029 176.117 0.114 0.000 0.984 34 I CA -0.939 60.464 61.300 0.170 0.000 1.250 34 I CB 1.666 39.731 38.000 0.109 0.000 1.389 34 I HN -0.039 nan 8.210 nan 0.000 0.488 35 D N 4.832 125.286 120.400 0.091 0.000 2.472 35 D HA -0.106 4.536 4.640 0.002 0.000 0.248 35 D C 0.972 177.291 176.300 0.032 0.000 1.174 35 D CA 0.141 54.173 54.000 0.052 0.000 0.883 35 D CB 1.019 41.836 40.800 0.028 0.000 1.149 35 D HN 0.504 nan 8.370 nan 0.000 0.488 36 K N 5.001 125.422 120.400 0.036 0.000 2.034 36 K HA -0.249 4.072 4.320 0.002 0.000 0.214 36 K C 1.951 178.552 176.600 0.002 0.000 1.051 36 K CA 1.704 58.011 56.287 0.032 0.000 0.931 36 K CB 0.015 32.534 32.500 0.033 0.000 0.715 36 K HN 0.464 nan 8.250 nan 0.000 0.446 37 R N -0.478 120.010 120.500 -0.020 0.000 2.091 37 R HA -0.094 4.247 4.340 0.002 0.000 0.238 37 R C 2.436 178.666 176.300 -0.117 0.000 1.136 37 R CA 1.927 57.993 56.100 -0.056 0.000 0.959 37 R CB -0.801 29.464 30.300 -0.058 0.000 0.856 37 R HN 0.323 nan 8.270 nan 0.000 0.437 38 T N 1.787 116.267 114.554 -0.123 0.000 2.652 38 T HA -0.123 4.228 4.350 0.002 0.000 0.267 38 T C 1.906 176.480 174.700 -0.210 0.000 1.039 38 T CA 1.227 63.191 62.100 -0.225 0.000 1.153 38 T CB -0.132 68.682 68.868 -0.091 0.000 0.863 38 T HN 0.059 nan 8.240 nan 0.000 0.428 39 I N 1.581 122.111 120.570 -0.067 0.000 2.208 39 I HA -0.138 4.033 4.170 0.002 0.000 0.245 39 I C 2.458 178.581 176.117 0.011 0.000 1.097 39 I CA 1.447 62.739 61.300 -0.015 0.000 1.363 39 I CB -1.254 36.767 38.000 0.035 0.000 1.051 39 I HN 0.435 nan 8.210 nan 0.000 0.413 40 E N 1.128 121.320 120.200 -0.013 0.000 2.038 40 E HA -0.267 4.084 4.350 0.002 0.000 0.195 40 E C 2.135 178.707 176.600 -0.046 0.000 1.000 40 E CA 1.810 58.207 56.400 -0.005 0.000 0.803 40 E CB -0.219 29.474 29.700 -0.011 0.000 0.750 40 E HN 0.608 nan 8.360 nan 0.000 0.448 41 K N 0.485 120.803 120.400 -0.138 0.000 2.097 41 K HA -0.130 4.191 4.320 0.002 0.000 0.206 41 K C 1.927 178.488 176.600 -0.065 0.000 1.049 41 K CA 1.497 57.684 56.287 -0.167 0.000 0.933 41 K CB -0.382 31.926 32.500 -0.320 0.000 0.717 41 K HN 0.131 nan 8.250 nan 0.000 0.442 42 F N 1.847 121.765 119.950 -0.053 0.000 2.293 42 F HA 0.012 4.540 4.527 0.002 0.000 0.297 42 F C 2.290 178.009 175.800 -0.135 0.000 1.089 42 F CA 0.351 58.310 58.000 -0.068 0.000 1.377 42 F CB 0.157 39.121 39.000 -0.061 0.000 1.051 42 F HN 0.099 nan 8.300 nan 0.000 0.511 43 E N 0.581 120.785 120.200 0.007 0.000 2.107 43 E HA -0.207 4.144 4.350 0.002 0.000 0.191 43 E C 2.006 178.418 176.600 -0.313 0.000 0.982 43 E CA 0.696 56.907 56.400 -0.316 0.000 0.809 43 E CB -0.131 29.500 29.700 -0.115 0.000 0.756 43 E HN 0.318 nan 8.360 nan 0.000 0.459 44 K N 1.512 121.857 120.400 -0.093 0.000 2.063 44 K HA -0.220 4.101 4.320 0.002 0.000 0.208 44 K C 1.841 178.425 176.600 -0.026 0.000 1.048 44 K CA 1.552 57.817 56.287 -0.037 0.000 0.928 44 K CB 0.077 32.575 32.500 -0.004 0.000 0.713 44 K HN 0.041 nan 8.250 nan 0.000 0.442 45 E N -0.096 120.105 120.200 0.002 0.000 2.072 45 E HA -0.164 4.188 4.350 0.002 0.000 0.191 45 E C 1.977 178.584 176.600 0.012 0.000 0.985 45 E CA 1.005 57.425 56.400 0.033 0.000 0.801 45 E CB -0.124 29.635 29.700 0.098 0.000 0.750 45 E HN 0.458 nan 8.360 nan 0.000 0.452 46 A N 1.341 124.133 122.820 -0.046 0.000 1.940 46 A HA -0.163 4.158 4.320 0.002 0.000 0.219 46 A C 2.322 179.960 177.584 0.090 0.000 1.176 46 A CA 1.773 53.812 52.037 0.002 0.000 0.631 46 A CB -0.563 18.323 19.000 -0.190 0.000 0.814 46 A HN 0.305 nan 8.150 nan 0.000 0.446 47 A N -0.217 122.596 122.820 -0.012 0.000 1.872 47 A HA -0.107 4.214 4.320 0.002 0.000 0.214 47 A C 1.835 179.502 177.584 0.139 0.000 1.187 47 A CA 1.413 53.553 52.037 0.171 0.000 0.614 47 A CB -0.582 18.515 19.000 0.161 0.000 0.826 47 A HN 0.586 nan 8.150 nan 0.000 0.442 48 E N 0.228 120.476 120.200 0.079 0.000 2.187 48 E HA -0.244 4.108 4.350 0.002 0.000 0.199 48 E C 1.992 178.628 176.600 0.059 0.000 1.004 48 E CA 1.353 57.790 56.400 0.062 0.000 0.813 48 E CB -0.570 29.154 29.700 0.040 0.000 0.736 48 E HN 0.803 nan 8.360 nan 0.000 0.468 49 L N -1.410 119.850 121.223 0.063 0.000 2.131 49 L HA -0.002 4.340 4.340 0.002 0.000 0.210 49 L C 1.191 178.089 176.870 0.047 0.000 1.092 49 L CA 1.638 56.497 54.840 0.032 0.000 0.759 49 L CB -0.282 41.772 42.059 -0.008 0.000 0.903 49 L HN 0.052 nan 8.230 nan 0.000 0.435 50 G N -0.535 108.326 108.800 0.102 0.000 3.252 50 G HA2 0.265 4.226 3.960 0.002 0.000 0.181 50 G HA3 0.265 4.226 3.960 0.002 0.000 0.181 50 G C 0.056 175.019 174.900 0.105 0.000 1.187 50 G CA -0.360 44.803 45.100 0.105 0.000 0.886 50 G HN 0.013 nan 8.290 nan 0.000 0.615 51 K N -0.288 120.176 120.400 0.107 0.000 2.486 51 K HA 0.230 4.551 4.320 0.002 0.000 0.194 51 K C 1.413 178.077 176.600 0.105 0.000 1.033 51 K CA 0.867 57.208 56.287 0.089 0.000 1.004 51 K CB 0.404 32.948 32.500 0.073 0.000 0.798 51 K HN 0.728 nan 8.250 nan 0.000 0.495 52 G N 0.085 108.976 108.800 0.151 0.000 3.345 52 G HA2 -0.170 3.791 3.960 0.002 0.000 0.199 52 G HA3 -0.170 3.791 3.960 0.002 0.000 0.199 52 G C -0.025 175.025 174.900 0.249 0.000 1.057 52 G CA -0.598 44.611 45.100 0.181 0.000 0.865 52 G HN 0.181 nan 8.290 nan 0.000 0.449 53 S N 1.271 117.074 115.700 0.171 0.000 2.562 53 S HA 0.614 5.085 4.470 0.002 0.000 0.281 53 S C -0.363 174.378 174.600 0.236 0.000 1.333 53 S CA 0.741 58.993 58.200 0.085 0.000 1.052 53 S CB 0.282 63.491 63.200 0.015 0.000 0.884 53 S HN 1.233 nan 8.310 nan 0.000 0.506 54 F N -0.272 119.643 119.950 -0.059 0.000 2.654 54 F HA 0.660 5.188 4.527 0.002 0.000 0.308 54 F C -0.975 174.475 175.800 -0.583 0.000 1.108 54 F CA -1.346 56.555 58.000 -0.164 0.000 0.957 54 F CB 1.022 40.116 39.000 0.156 0.000 1.309 54 F HN 0.104 nan 8.300 nan 0.000 0.446 55 K N 2.072 121.864 120.400 -1.014 0.000 2.143 55 K HA 0.208 4.529 4.320 0.002 0.000 0.272 55 K C 0.128 176.614 176.600 -0.190 0.000 1.001 55 K CA -0.588 55.197 56.287 -0.838 0.000 0.915 55 K CB 1.106 32.959 32.500 -1.078 0.000 1.047 55 K HN 0.812 nan 8.250 nan 0.000 0.458 56 Y N 0.822 121.150 120.300 0.047 0.000 2.274 56 Y HA -0.203 4.348 4.550 0.002 0.000 0.290 56 Y C 2.174 178.301 175.900 0.378 0.000 1.145 56 Y CA 1.394 59.661 58.100 0.279 0.000 1.203 56 Y CB -0.782 37.666 38.460 -0.020 0.000 0.984 56 Y HN 0.762 nan 8.280 nan 0.000 0.533 57 A N -0.515 122.591 122.820 0.477 0.000 1.972 57 A HA -0.173 4.149 4.320 0.002 0.000 0.219 57 A C 1.764 179.588 177.584 0.400 0.000 1.169 57 A CA 1.449 53.742 52.037 0.428 0.000 0.635 57 A CB -1.039 18.213 19.000 0.421 0.000 0.810 57 A HN 0.553 nan 8.150 nan 0.000 0.446 58 W N -0.254 121.187 121.300 0.235 0.000 2.388 58 W HA -0.027 4.635 4.660 0.002 0.000 0.294 58 W C 2.187 178.746 176.519 0.066 0.000 1.212 58 W CA 0.672 58.084 57.345 0.111 0.000 1.271 58 W CB -1.493 28.048 29.460 0.134 0.000 1.126 58 W HN 0.159 nan 8.180 nan 0.000 0.535 59 V N 0.870 121.012 119.914 0.380 0.000 2.343 59 V HA -0.279 3.843 4.120 0.002 0.000 0.247 59 V C 2.318 178.422 176.094 0.016 0.000 1.051 59 V CA 1.463 63.868 62.300 0.175 0.000 1.036 59 V CB -1.003 30.986 31.823 0.278 0.000 0.654 59 V HN 0.080 nan 8.190 nan 0.000 0.451 60 L N -0.359 120.942 121.223 0.130 0.000 2.093 60 L HA -0.146 4.196 4.340 0.002 0.000 0.208 60 L C 2.353 179.231 176.870 0.014 0.000 1.085 60 L CA 1.325 56.206 54.840 0.068 0.000 0.755 60 L CB -0.701 41.451 42.059 0.154 0.000 0.904 60 L HN 0.341 nan 8.230 nan 0.000 0.435 61 D N 0.370 120.791 120.400 0.035 0.000 2.144 61 D HA -0.162 4.479 4.640 0.002 0.000 0.199 61 D C 2.146 178.368 176.300 -0.130 0.000 0.984 61 D CA 1.158 55.150 54.000 -0.014 0.000 0.834 61 D CB 0.001 40.809 40.800 0.014 0.000 0.955 61 D HN 0.310 nan 8.370 nan 0.000 0.465 62 K N 0.106 120.348 120.400 -0.265 0.000 2.097 62 K HA -0.090 4.231 4.320 0.002 0.000 0.205 62 K C 2.062 178.209 176.600 -0.756 0.000 1.050 62 K CA 0.271 56.226 56.287 -0.553 0.000 0.938 62 K CB -0.072 31.934 32.500 -0.824 0.000 0.718 62 K HN 0.045 nan 8.250 nan 0.000 0.442 63 L N 2.004 122.856 121.223 -0.619 0.000 2.056 63 L HA -0.126 4.215 4.340 0.002 0.000 0.207 63 L C 2.232 179.088 176.870 -0.023 0.000 1.078 63 L CA 1.771 56.482 54.840 -0.215 0.000 0.749 63 L CB -0.373 41.718 42.059 0.053 0.000 0.901 63 L HN -0.007 nan 8.230 nan 0.000 0.433 64 K N -0.468 119.922 120.400 -0.017 0.000 2.063 64 K HA -0.181 4.141 4.320 0.002 0.000 0.208 64 K C 1.951 178.555 176.600 0.007 0.000 1.048 64 K CA 1.433 57.743 56.287 0.038 0.000 0.928 64 K CB -0.239 32.285 32.500 0.040 0.000 0.713 64 K HN 0.441 nan 8.250 nan 0.000 0.442 65 A N 1.232 124.027 122.820 -0.043 0.000 1.933 65 A HA -0.202 4.119 4.320 0.002 0.000 0.218 65 A C 2.026 179.611 177.584 0.003 0.000 1.175 65 A CA 1.722 53.740 52.037 -0.031 0.000 0.628 65 A CB -0.532 18.430 19.000 -0.064 0.000 0.814 65 A HN 0.601 nan 8.150 nan 0.000 0.444 66 E N -0.332 119.881 120.200 0.021 0.000 2.106 66 E HA -0.188 4.163 4.350 0.002 0.000 0.192 66 E C 2.236 178.877 176.600 0.070 0.000 0.984 66 E CA 0.926 57.383 56.400 0.096 0.000 0.806 66 E CB -0.065 29.783 29.700 0.247 0.000 0.750 66 E HN 0.597 nan 8.360 nan 0.000 0.458 67 R N 0.362 120.898 120.500 0.059 0.000 2.075 67 R HA -0.122 4.219 4.340 0.002 0.000 0.232 67 R C 2.402 178.715 176.300 0.022 0.000 1.126 67 R CA 1.495 57.615 56.100 0.033 0.000 0.963 67 R CB -0.177 30.143 30.300 0.033 0.000 0.858 67 R HN 0.240 nan 8.270 nan 0.000 0.435 68 E N 0.905 121.120 120.200 0.025 0.000 2.153 68 E HA -0.168 4.183 4.350 0.002 0.000 0.194 68 E C 1.487 178.097 176.600 0.018 0.000 0.988 68 E CA 0.991 57.403 56.400 0.020 0.000 0.811 68 E CB 0.194 29.904 29.700 0.017 0.000 0.746 68 E HN 0.230 nan 8.360 nan 0.000 0.466 69 R N -0.729 119.783 120.500 0.021 0.000 2.313 69 R HA 0.071 4.412 4.340 0.002 0.000 0.199 69 R C 0.957 177.268 176.300 0.018 0.000 0.958 69 R CA 0.516 56.628 56.100 0.020 0.000 1.047 69 R CB 0.269 30.584 30.300 0.025 0.000 0.955 69 R HN 0.262 nan 8.270 nan 0.000 0.481 70 G N 1.467 110.276 108.800 0.016 0.000 2.246 70 G HA2 -0.251 3.710 3.960 0.002 0.000 0.273 70 G HA3 -0.251 3.710 3.960 0.002 0.000 0.273 70 G C 0.501 175.408 174.900 0.011 0.000 1.055 70 G CA 0.153 45.258 45.100 0.009 0.000 0.851 70 G HN 0.365 nan 8.290 nan 0.000 0.500 71 I N -0.280 120.303 120.570 0.021 0.000 3.039 71 I HA 0.046 4.217 4.170 0.002 0.000 0.270 71 I C 1.533 177.661 176.117 0.018 0.000 1.150 71 I CA 0.591 61.905 61.300 0.023 0.000 1.448 71 I CB -0.151 37.873 38.000 0.041 0.000 1.197 71 I HN 0.161 nan 8.210 nan 0.000 0.450 72 T N 4.268 118.838 114.554 0.025 0.000 2.849 72 T HA 0.095 4.446 4.350 0.002 0.000 0.289 72 T C 0.218 174.910 174.700 -0.013 0.000 1.010 72 T CA 0.434 62.542 62.100 0.013 0.000 1.161 72 T CB 0.035 68.908 68.868 0.008 0.000 0.989 72 T HN 0.021 nan 8.240 nan 0.000 0.523 73 I N 3.163 123.724 120.570 -0.015 0.000 2.764 73 I HA 0.234 4.405 4.170 0.002 0.000 0.294 73 I C 0.909 177.009 176.117 -0.029 0.000 1.045 73 I CA -0.222 61.067 61.300 -0.018 0.000 1.340 73 I CB 0.514 38.507 38.000 -0.012 0.000 1.436 73 I HN 0.701 nan 8.210 nan 0.000 0.567 74 D N 1.669 122.054 120.400 -0.025 0.000 10.655 74 D HA -0.173 4.468 4.640 0.002 0.000 0.358 74 D C -0.490 175.780 176.300 -0.051 0.000 3.091 74 D CA 0.093 54.077 54.000 -0.027 0.000 2.547 74 D CB 0.206 40.995 40.800 -0.017 0.000 1.197 74 D HN 0.478 nan 8.370 nan 0.000 0.966 75 I N 0.616 121.160 120.570 -0.045 0.000 2.932 75 I HA 0.077 4.248 4.170 0.002 0.000 0.295 75 I C 1.065 177.114 176.117 -0.114 0.000 1.227 75 I CA 0.469 61.734 61.300 -0.059 0.000 1.429 75 I CB 0.455 38.435 38.000 -0.033 0.000 1.339 75 I HN 0.443 nan 8.210 nan 0.000 0.589 76 A N 8.807 131.553 122.820 -0.124 0.000 3.037 76 A HA 0.478 4.799 4.320 0.002 0.000 0.272 76 A C -0.439 177.017 177.584 -0.213 0.000 1.723 76 A CA -0.110 51.803 52.037 -0.207 0.000 1.413 76 A CB -0.812 18.098 19.000 -0.150 0.000 1.112 76 A HN 0.629 nan 8.150 nan 0.000 0.606 77 L N 0.329 121.406 121.223 -0.243 0.000 2.493 77 L HA 0.441 4.782 4.340 0.002 0.000 0.265 77 L C -1.166 175.649 176.870 -0.092 0.000 0.954 77 L CA -0.571 54.195 54.840 -0.122 0.000 0.844 77 L CB 1.995 44.055 42.059 0.001 0.000 1.302 77 L HN 0.730 nan 8.230 nan 0.000 0.405 78 W N 3.326 124.689 121.300 0.105 0.000 2.381 78 W HA 0.614 5.275 4.660 0.002 0.000 0.329 78 W C -0.118 176.510 176.519 0.181 0.000 1.157 78 W CA -0.471 56.957 57.345 0.138 0.000 1.240 78 W CB 1.247 30.796 29.460 0.149 0.000 1.199 78 W HN 0.146 nan 8.180 nan 0.000 0.579 79 K N 2.329 123.013 120.400 0.474 0.000 2.527 79 K HA 0.600 4.921 4.320 0.002 0.000 0.260 79 K C -1.370 175.491 176.600 0.436 0.000 0.937 79 K CA -0.963 55.537 56.287 0.355 0.000 0.826 79 K CB 2.526 35.157 32.500 0.217 0.000 1.359 79 K HN 0.419 nan 8.250 nan 0.000 0.434 80 F N -1.322 118.723 119.950 0.158 0.000 2.741 80 F HA 0.479 5.007 4.527 0.003 0.000 0.311 80 F C -1.446 174.427 175.800 0.122 0.000 1.149 80 F CA -0.999 57.075 58.000 0.124 0.000 0.930 80 F CB 1.340 40.399 39.000 0.099 0.000 1.312 80 F HN 0.312 nan 8.300 nan 0.000 0.450 81 E N 1.526 121.826 120.200 0.167 0.000 2.171 81 E HA 0.480 4.831 4.350 0.002 0.000 0.271 81 E C -0.690 176.006 176.600 0.161 0.000 0.916 81 E CA -0.899 55.535 56.400 0.057 0.000 0.774 81 E CB 2.354 32.106 29.700 0.086 0.000 1.128 81 E HN 0.814 nan 8.360 nan 0.000 0.403 82 T N -0.692 113.917 114.554 0.091 0.000 2.910 82 T HA 0.302 4.654 4.350 0.002 0.000 0.279 82 T C -1.989 172.759 174.700 0.080 0.000 0.989 82 T CA -1.858 60.337 62.100 0.158 0.000 0.968 82 T CB 1.241 70.218 68.868 0.182 0.000 1.135 82 T HN 0.045 nan 8.240 nan 0.000 0.562 83 P HA -0.018 nan 4.420 nan 0.000 0.216 83 P C 1.226 178.497 177.300 -0.048 0.000 1.150 83 P CA 1.204 64.312 63.100 0.012 0.000 0.837 83 P CB 0.146 31.854 31.700 0.013 0.000 0.786 84 K N -3.118 117.208 120.400 -0.122 0.000 2.370 84 K HA 0.071 4.392 4.320 0.002 0.000 0.194 84 K C -0.123 176.258 176.600 -0.364 0.000 1.070 84 K CA 0.248 56.348 56.287 -0.312 0.000 0.998 84 K CB 0.433 32.609 32.500 -0.540 0.000 0.911 84 K HN -0.001 nan 8.250 nan 0.000 0.533 85 Y N 0.723 121.009 120.300 -0.022 0.000 2.602 85 Y HA 0.367 4.918 4.550 0.002 0.000 0.342 85 Y C -0.693 175.157 175.900 -0.083 0.000 1.029 85 Y CA -1.040 57.026 58.100 -0.057 0.000 1.080 85 Y CB 1.781 40.178 38.460 -0.104 0.000 1.284 85 Y HN -0.167 nan 8.280 nan 0.000 0.485 86 Q N 1.459 121.354 119.800 0.158 0.000 2.372 86 Q HA 0.568 4.909 4.340 0.002 0.000 0.259 86 Q C -1.390 174.625 176.000 0.024 0.000 0.993 86 Q CA -0.680 55.181 55.803 0.097 0.000 0.854 86 Q CB 1.837 30.692 28.738 0.196 0.000 1.231 86 Q HN 0.383 nan 8.270 nan 0.000 0.462 87 V N 2.342 122.106 119.914 -0.250 0.000 2.435 87 V HA 0.393 4.514 4.120 0.002 0.000 0.290 87 V C 0.051 176.072 176.094 -0.121 0.000 1.030 87 V CA -0.575 61.492 62.300 -0.389 0.000 0.881 87 V CB 1.869 33.180 31.823 -0.854 0.000 0.983 87 V HN 0.684 nan 8.190 nan 0.000 0.445 88 T N 4.285 118.858 114.554 0.032 0.000 2.758 88 T HA 0.506 4.857 4.350 0.002 0.000 0.285 88 T C -0.556 174.235 174.700 0.151 0.000 0.981 88 T CA -0.204 62.013 62.100 0.196 0.000 0.965 88 T CB 1.505 70.561 68.868 0.313 0.000 0.927 88 T HN 0.542 nan 8.240 nan 0.000 0.448 89 V N 5.708 125.778 119.914 0.259 0.000 2.555 89 V HA 0.660 4.781 4.120 0.002 0.000 0.302 89 V C -0.975 175.294 176.094 0.292 0.000 1.038 89 V CA -0.965 61.496 62.300 0.269 0.000 0.887 89 V CB 1.207 33.235 31.823 0.341 0.000 0.991 89 V HN 0.855 nan 8.190 nan 0.000 0.434 90 I N 5.658 126.358 120.570 0.217 0.000 2.359 90 I HA 0.357 4.528 4.170 0.002 0.000 0.284 90 I C -0.660 175.554 176.117 0.161 0.000 1.018 90 I CA -0.399 61.018 61.300 0.195 0.000 1.173 90 I CB 1.486 39.593 38.000 0.177 0.000 1.326 90 I HN 0.582 nan 8.210 nan 0.000 0.462 91 D N 6.976 127.495 120.400 0.199 0.000 2.453 91 D HA 0.258 4.899 4.640 0.002 0.000 0.223 91 D C 0.362 176.649 176.300 -0.022 0.000 1.183 91 D CA -0.186 53.893 54.000 0.132 0.000 0.933 91 D CB 0.861 41.805 40.800 0.241 0.000 1.038 91 D HN 0.580 nan 8.370 nan 0.000 0.513 92 A N 5.124 127.875 122.820 -0.114 0.000 2.563 92 A HA 0.200 4.521 4.320 0.002 0.000 0.256 92 A C -2.061 175.303 177.584 -0.366 0.000 1.056 92 A CA -0.557 51.218 52.037 -0.437 0.000 0.775 92 A CB -0.299 18.546 19.000 -0.259 0.000 0.973 92 A HN 0.464 nan 8.150 nan 0.000 0.516 93 P HA 0.307 nan 4.420 nan 0.000 0.276 93 P C 1.082 178.347 177.300 -0.058 0.000 1.252 93 P CA 0.079 63.031 63.100 -0.248 0.000 0.802 93 P CB 0.833 32.396 31.700 -0.229 0.000 1.035 94 G N -0.974 107.854 108.800 0.046 0.000 2.939 94 G HA2 -0.076 3.885 3.960 0.002 0.000 0.210 94 G HA3 -0.076 3.885 3.960 0.002 0.000 0.210 94 G C 0.472 175.455 174.900 0.139 0.000 1.160 94 G CA 0.329 45.482 45.100 0.088 0.000 0.770 94 G HN 0.557 nan 8.290 nan 0.000 0.543 95 H N 1.275 120.401 119.070 0.093 0.000 3.034 95 H HA 0.103 4.660 4.556 0.002 0.000 0.324 95 H C 1.316 176.759 175.328 0.192 0.000 1.015 95 H CA -0.009 56.112 56.048 0.122 0.000 1.429 95 H CB 0.871 30.702 29.762 0.114 0.000 1.429 95 H HN 0.007 nan 8.280 nan 0.000 0.585 96 R N 3.008 123.614 120.500 0.176 0.000 2.152 96 R HA -0.100 4.242 4.340 0.002 0.000 0.232 96 R C 0.833 177.339 176.300 0.343 0.000 1.117 96 R CA 0.722 56.961 56.100 0.233 0.000 0.981 96 R CB 0.041 30.398 30.300 0.094 0.000 0.870 96 R HN 0.651 nan 8.270 nan 0.000 0.451 97 D N -0.251 120.485 120.400 0.560 0.000 2.355 97 D HA -0.078 4.563 4.640 0.002 0.000 0.218 97 D C 1.331 177.757 176.300 0.211 0.000 1.004 97 D CA 0.210 54.382 54.000 0.287 0.000 0.880 97 D CB -0.177 40.714 40.800 0.152 0.000 0.911 97 D HN 0.112 nan 8.370 nan 0.000 0.528 98 F N 1.526 121.569 119.950 0.155 0.000 2.325 98 F HA -0.131 4.397 4.527 0.002 0.000 0.299 98 F C 1.851 177.696 175.800 0.076 0.000 1.090 98 F CA 0.617 58.670 58.000 0.089 0.000 1.392 98 F CB 0.002 39.070 39.000 0.114 0.000 1.053 98 F HN -0.183 nan 8.300 nan 0.000 0.521 99 I N 1.060 121.634 120.570 0.007 0.000 2.118 99 I HA -0.349 3.822 4.170 0.002 0.000 0.241 99 I C 2.491 178.500 176.117 -0.180 0.000 1.070 99 I CA 1.754 62.997 61.300 -0.095 0.000 1.327 99 I CB -1.512 36.533 38.000 0.075 0.000 1.034 99 I HN 0.233 nan 8.210 nan 0.000 0.405 100 K N 0.968 121.318 120.400 -0.084 0.000 2.097 100 K HA -0.219 4.102 4.320 0.002 0.000 0.206 100 K C 2.011 178.535 176.600 -0.127 0.000 1.049 100 K CA 1.593 57.840 56.287 -0.066 0.000 0.933 100 K CB -0.205 32.296 32.500 0.002 0.000 0.717 100 K HN 0.325 nan 8.250 nan 0.000 0.442 101 N N 0.549 119.136 118.700 -0.188 0.000 2.166 101 N HA -0.196 4.545 4.740 0.002 0.000 0.186 101 N C 1.955 177.273 175.510 -0.320 0.000 1.019 101 N CA 1.214 54.145 53.050 -0.200 0.000 0.856 101 N CB -0.044 38.363 38.487 -0.133 0.000 0.993 101 N HN 0.312 nan 8.380 nan 0.000 0.426 102 M N 0.191 119.415 119.600 -0.626 0.000 2.175 102 M HA -0.144 4.337 4.480 0.002 0.000 0.264 102 M C 1.393 177.548 176.300 -0.242 0.000 1.063 102 M CA 1.213 56.182 55.300 -0.551 0.000 1.119 102 M CB 0.096 32.232 32.600 -0.774 0.000 1.377 102 M HN 0.057 nan 8.290 nan 0.000 0.415 103 I N 0.129 120.578 120.570 -0.201 0.000 2.193 103 I HA -0.168 4.003 4.170 0.002 0.000 0.240 103 I C 2.588 178.669 176.117 -0.061 0.000 1.084 103 I CA 1.875 63.104 61.300 -0.118 0.000 1.365 103 I CB -1.513 36.420 38.000 -0.111 0.000 1.064 103 I HN 0.429 nan 8.210 nan 0.000 0.410 104 T N -2.003 112.522 114.554 -0.049 0.000 3.060 104 T HA 0.294 4.645 4.350 0.002 0.000 0.249 104 T C 1.203 175.905 174.700 0.004 0.000 1.079 104 T CA 0.137 62.236 62.100 -0.001 0.000 1.013 104 T CB -0.817 68.056 68.868 0.010 0.000 0.975 104 T HN 0.247 nan 8.240 nan 0.000 0.518 105 G N 0.624 109.407 108.800 -0.028 0.000 2.720 105 G HA2 0.250 4.211 3.960 0.002 0.000 0.237 105 G HA3 0.250 4.211 3.960 0.002 0.000 0.237 105 G C 0.919 175.831 174.900 0.020 0.000 1.239 105 G CA 0.304 45.400 45.100 -0.008 0.000 0.847 105 G HN 0.246 nan 8.290 nan 0.000 0.593 106 T N -1.357 113.215 114.554 0.031 0.000 2.937 106 T HA -0.018 4.333 4.350 0.002 0.000 0.260 106 T C 1.766 176.494 174.700 0.046 0.000 1.051 106 T CA 1.454 63.578 62.100 0.039 0.000 1.141 106 T CB -0.233 68.658 68.868 0.038 0.000 0.879 106 T HN 0.468 nan 8.240 nan 0.000 0.459 107 S N 2.840 118.573 115.700 0.054 0.000 3.869 107 S HA 0.247 4.718 4.470 0.002 0.000 0.241 107 S C -0.070 174.566 174.600 0.059 0.000 1.363 107 S CA -0.750 57.491 58.200 0.069 0.000 0.894 107 S CB -0.353 62.902 63.200 0.091 0.000 1.519 107 S HN 0.369 nan 8.310 nan 0.000 0.470 108 Q N 2.424 122.251 119.800 0.045 0.000 2.313 108 Q HA 0.332 4.673 4.340 0.002 0.000 0.266 108 Q C 0.312 176.329 176.000 0.028 0.000 0.989 108 Q CA -0.002 55.824 55.803 0.038 0.000 0.890 108 Q CB 1.225 29.988 28.738 0.042 0.000 1.200 108 Q HN 0.743 nan 8.270 nan 0.000 0.396 109 A N 2.832 125.671 122.820 0.032 0.000 2.425 109 A HA 0.105 4.426 4.320 0.002 0.000 0.249 109 A C 0.410 177.989 177.584 -0.009 0.000 1.084 109 A CA -0.311 51.734 52.037 0.014 0.000 0.781 109 A CB 0.292 19.315 19.000 0.038 0.000 1.019 109 A HN 0.660 nan 8.150 nan 0.000 0.490 110 D N -0.350 120.017 120.400 -0.055 0.000 2.327 110 D HA 0.123 4.764 4.640 0.002 0.000 0.205 110 D C -0.015 176.254 176.300 -0.052 0.000 0.989 110 D CA 0.831 54.787 54.000 -0.073 0.000 0.873 110 D CB 0.411 41.119 40.800 -0.152 0.000 0.955 110 D HN 0.456 nan 8.370 nan 0.000 0.515 111 C N 0.351 119.623 119.300 -0.046 0.000 3.171 111 C HA 0.716 5.178 4.460 0.002 0.000 0.336 111 C C -1.316 173.664 174.990 -0.015 0.000 1.198 111 C CA -0.557 58.441 59.018 -0.033 0.000 1.319 111 C CB 1.025 28.724 27.740 -0.069 0.000 1.682 111 C HN 0.209 nan 8.230 nan 0.000 0.497 112 A N 4.645 127.454 122.820 -0.018 0.000 2.340 112 A HA 0.890 5.212 4.320 0.002 0.000 0.331 112 A C -0.986 176.564 177.584 -0.056 0.000 1.140 112 A CA -0.513 51.519 52.037 -0.008 0.000 0.801 112 A CB 0.671 19.682 19.000 0.018 0.000 1.234 112 A HN 0.849 nan 8.150 nan 0.000 0.469 113 I N 2.430 122.986 120.570 -0.024 0.000 2.410 113 I HA 0.241 4.412 4.170 0.002 0.000 0.286 113 I C -0.950 175.158 176.117 -0.014 0.000 1.009 113 I CA -0.620 60.654 61.300 -0.045 0.000 1.111 113 I CB 1.685 39.672 38.000 -0.021 0.000 1.262 113 I HN 0.541 nan 8.210 nan 0.000 0.443 114 L N 8.744 129.943 121.223 -0.039 0.000 2.257 114 L HA 0.532 4.873 4.340 0.002 0.000 0.290 114 L C -0.504 176.378 176.870 0.020 0.000 1.044 114 L CA 0.074 54.925 54.840 0.018 0.000 0.810 114 L CB 0.474 42.551 42.059 0.030 0.000 1.193 114 L HN 0.371 nan 8.230 nan 0.000 0.425 115 I N 6.650 127.247 120.570 0.045 0.000 2.331 115 I HA 0.357 4.528 4.170 0.002 0.000 0.292 115 I C -0.334 175.822 176.117 0.066 0.000 0.998 115 I CA -0.365 60.963 61.300 0.046 0.000 1.267 115 I CB 1.140 39.166 38.000 0.043 0.000 1.386 115 I HN 0.541 nan 8.210 nan 0.000 0.476 116 I N 5.032 125.648 120.570 0.077 0.000 2.498 116 I HA 0.451 4.622 4.170 0.002 0.000 0.290 116 I C 0.236 176.414 176.117 0.101 0.000 1.032 116 I CA -0.672 60.691 61.300 0.105 0.000 1.073 116 I CB 2.117 40.221 38.000 0.172 0.000 1.251 116 I HN 0.599 nan 8.210 nan 0.000 0.426 117 A N 3.768 126.648 122.820 0.101 0.000 2.409 117 A HA 0.493 4.814 4.320 0.002 0.000 0.262 117 A C 1.204 178.838 177.584 0.084 0.000 1.113 117 A CA 0.093 52.172 52.037 0.071 0.000 0.790 117 A CB 0.469 19.500 19.000 0.051 0.000 1.046 117 A HN 1.006 nan 8.150 nan 0.000 0.496 118 G N 2.351 111.152 108.800 0.002 0.000 2.511 118 G HA2 0.276 4.237 3.960 0.002 0.000 0.217 118 G HA3 0.276 4.237 3.960 0.002 0.000 0.217 118 G C 0.888 175.760 174.900 -0.047 0.000 1.133 118 G CA 0.595 45.658 45.100 -0.062 0.000 0.792 118 G HN 1.178 nan 8.290 nan 0.000 0.539 119 G N 0.175 108.970 108.800 -0.007 0.000 2.484 119 G HA2 0.279 4.240 3.960 0.002 0.000 0.235 119 G HA3 0.279 4.240 3.960 0.002 0.000 0.235 119 G C 1.400 176.322 174.900 0.036 0.000 1.282 119 G CA 0.294 45.396 45.100 0.002 0.000 0.857 119 G HN 0.624 nan 8.290 nan 0.000 0.571 120 V N 2.035 121.961 119.914 0.021 0.000 2.231 120 V HA -0.123 3.998 4.120 0.002 0.000 0.248 120 V C 2.654 178.781 176.094 0.055 0.000 1.054 120 V CA 2.525 64.851 62.300 0.043 0.000 1.015 120 V CB -1.467 30.366 31.823 0.017 0.000 0.638 120 V HN 0.764 nan 8.190 nan 0.000 0.444 121 G N -0.224 108.586 108.800 0.017 0.000 2.404 121 G HA2 -0.187 3.774 3.960 0.002 0.000 0.215 121 G HA3 -0.187 3.774 3.960 0.002 0.000 0.215 121 G C 1.474 176.345 174.900 -0.049 0.000 1.174 121 G CA 0.875 45.968 45.100 -0.012 0.000 0.780 121 G HN 0.646 nan 8.290 nan 0.000 0.537 122 E N -0.422 119.755 120.200 -0.038 0.000 2.153 122 E HA -0.097 4.254 4.350 0.002 0.000 0.194 122 E C 2.063 178.581 176.600 -0.136 0.000 0.988 122 E CA 0.660 56.999 56.400 -0.102 0.000 0.811 122 E CB -0.202 29.476 29.700 -0.038 0.000 0.746 122 E HN 0.461 nan 8.360 nan 0.000 0.466 123 F N 2.239 122.095 119.950 -0.158 0.000 2.102 123 F HA -0.169 4.359 4.527 0.002 0.000 0.298 123 F C 2.259 177.939 175.800 -0.199 0.000 1.105 123 F CA 1.758 59.658 58.000 -0.167 0.000 1.239 123 F CB -0.133 38.793 39.000 -0.123 0.000 0.991 123 F HN -0.096 nan 8.300 nan 0.000 0.474 124 E N 0.244 120.242 120.200 -0.337 0.000 2.077 124 E HA -0.205 4.146 4.350 0.002 0.000 0.193 124 E C 2.264 178.625 176.600 -0.399 0.000 0.989 124 E CA 1.053 57.207 56.400 -0.409 0.000 0.800 124 E CB -0.390 29.217 29.700 -0.153 0.000 0.746 124 E HN 0.446 nan 8.360 nan 0.000 0.452 125 A N 0.538 123.153 122.820 -0.341 0.000 2.024 125 A HA -0.112 4.209 4.320 0.002 0.000 0.220 125 A C 2.275 179.584 177.584 -0.459 0.000 1.164 125 A CA 1.689 53.515 52.037 -0.352 0.000 0.643 125 A CB -0.816 17.955 19.000 -0.381 0.000 0.806 125 A HN 0.443 nan 8.150 nan 0.000 0.451 126 G N -0.068 108.384 108.800 -0.581 0.000 2.603 126 G HA2 0.185 4.147 3.960 0.002 0.000 0.214 126 G HA3 0.185 4.147 3.960 0.002 0.000 0.214 126 G C 1.025 175.670 174.900 -0.425 0.000 1.140 126 G CA 0.840 45.684 45.100 -0.426 0.000 0.800 126 G HN 0.806 nan 8.290 nan 0.000 0.533 127 I N -0.691 119.503 120.570 -0.627 0.000 3.891 127 I HA 0.381 4.552 4.170 0.002 0.000 0.331 127 I C 0.745 176.730 176.117 -0.220 0.000 1.406 127 I CA -1.449 59.395 61.300 -0.760 0.000 1.139 127 I CB 0.166 37.531 38.000 -1.058 0.000 1.056 127 I HN -0.091 nan 8.210 nan 0.000 0.399 128 S N 1.588 117.210 115.700 -0.131 0.000 2.558 128 S HA 0.008 4.480 4.470 0.002 0.000 0.288 128 S C 1.464 176.117 174.600 0.088 0.000 1.318 128 S CA -0.042 58.146 58.200 -0.020 0.000 1.056 128 S CB 0.548 63.736 63.200 -0.020 0.000 0.853 128 S HN 0.620 nan 8.310 nan 0.000 0.505 129 K N 2.491 122.938 120.400 0.079 0.000 2.103 129 K HA -0.134 4.187 4.320 0.002 0.000 0.207 129 K C 0.330 176.973 176.600 0.071 0.000 1.048 129 K CA 1.813 58.153 56.287 0.088 0.000 0.930 129 K CB -0.178 32.352 32.500 0.050 0.000 0.716 129 K HN 0.691 nan 8.250 nan 0.000 0.444 130 D N 0.588 121.019 120.400 0.052 0.000 2.325 130 D HA 0.060 4.701 4.640 0.002 0.000 0.225 130 D C 0.463 176.789 176.300 0.044 0.000 1.096 130 D CA 0.176 54.202 54.000 0.043 0.000 0.844 130 D CB 0.346 41.164 40.800 0.030 0.000 0.925 130 D HN 0.302 nan 8.370 nan 0.000 0.513 131 G N 0.903 109.739 108.800 0.060 0.000 2.527 131 G HA2 0.008 3.969 3.960 0.002 0.000 0.248 131 G HA3 0.008 3.969 3.960 0.002 0.000 0.248 131 G C 0.897 175.814 174.900 0.028 0.000 1.231 131 G CA -0.213 44.920 45.100 0.054 0.000 0.838 131 G HN -0.078 nan 8.290 nan 0.000 0.570 132 Q N 0.334 120.115 119.800 -0.032 0.000 2.170 132 Q HA -0.101 4.241 4.340 0.002 0.000 0.203 132 Q C 2.482 178.348 176.000 -0.223 0.000 0.976 132 Q CA 2.387 58.099 55.803 -0.151 0.000 0.858 132 Q CB -0.461 28.152 28.738 -0.207 0.000 0.907 132 Q HN 0.602 nan 8.270 nan 0.000 0.433 133 T N -0.040 114.481 114.554 -0.055 0.000 2.708 133 T HA -0.154 4.198 4.350 0.002 0.000 0.266 133 T C 1.656 176.480 174.700 0.206 0.000 1.037 133 T CA 1.436 63.578 62.100 0.070 0.000 1.146 133 T CB -0.255 68.693 68.868 0.133 0.000 0.865 133 T HN 0.366 nan 8.240 nan 0.000 0.435 134 R N 0.925 121.582 120.500 0.263 0.000 2.096 134 R HA -0.105 4.236 4.340 0.002 0.000 0.235 134 R C 2.432 178.805 176.300 0.121 0.000 1.127 134 R CA 1.671 57.913 56.100 0.238 0.000 0.968 134 R CB -0.151 30.274 30.300 0.208 0.000 0.861 134 R HN 0.527 nan 8.270 nan 0.000 0.440 135 E N -0.529 119.729 120.200 0.096 0.000 2.077 135 E HA -0.232 4.119 4.350 0.002 0.000 0.193 135 E C 1.633 178.364 176.600 0.218 0.000 0.989 135 E CA 1.515 57.981 56.400 0.110 0.000 0.800 135 E CB -0.089 29.659 29.700 0.079 0.000 0.746 135 E HN 0.618 nan 8.360 nan 0.000 0.452 136 H N -0.844 118.318 119.070 0.154 0.000 2.387 136 H HA -0.058 4.499 4.556 0.002 0.000 0.299 136 H C 2.078 177.509 175.328 0.173 0.000 1.090 136 H CA 0.592 56.746 56.048 0.177 0.000 1.332 136 H CB 0.094 29.979 29.762 0.206 0.000 1.386 136 H HN 0.295 nan 8.280 nan 0.000 0.516 137 A N 1.068 124.069 122.820 0.302 0.000 1.898 137 A HA -0.142 4.179 4.320 0.002 0.000 0.216 137 A C 2.272 180.012 177.584 0.260 0.000 1.181 137 A CA 1.160 53.359 52.037 0.269 0.000 0.620 137 A CB -0.563 18.558 19.000 0.203 0.000 0.819 137 A HN 0.318 nan 8.150 nan 0.000 0.442 138 L N -0.230 121.089 121.223 0.159 0.000 2.046 138 L HA -0.087 4.254 4.340 0.002 0.000 0.208 138 L C 2.236 179.200 176.870 0.157 0.000 1.077 138 L CA 1.651 56.562 54.840 0.118 0.000 0.747 138 L CB -0.519 41.572 42.059 0.055 0.000 0.896 138 L HN 0.389 nan 8.230 nan 0.000 0.432 139 L N -0.628 120.682 121.223 0.145 0.000 2.046 139 L HA -0.183 4.158 4.340 0.002 0.000 0.208 139 L C 2.694 179.618 176.870 0.090 0.000 1.077 139 L CA 1.228 56.122 54.840 0.091 0.000 0.747 139 L CB -0.922 41.190 42.059 0.089 0.000 0.896 139 L HN 0.398 nan 8.230 nan 0.000 0.432 140 A N -0.146 122.771 122.820 0.163 0.000 1.883 140 A HA -0.287 4.034 4.320 0.002 0.000 0.217 140 A C 2.180 179.872 177.584 0.180 0.000 1.186 140 A CA 1.725 53.868 52.037 0.176 0.000 0.624 140 A CB -0.929 18.220 19.000 0.249 0.000 0.822 140 A HN 0.391 nan 8.150 nan 0.000 0.444 141 F N 1.439 121.432 119.950 0.072 0.000 2.095 141 F HA -0.179 4.350 4.527 0.003 0.000 0.298 141 F C 2.514 178.244 175.800 -0.117 0.000 1.104 141 F CA 2.384 60.308 58.000 -0.126 0.000 1.232 141 F CB -0.731 38.075 39.000 -0.325 0.000 0.987 141 F HN 0.219 nan 8.300 nan 0.000 0.475 142 T N 1.275 115.816 114.554 -0.021 0.000 2.759 142 T HA -0.172 4.179 4.350 0.002 0.000 0.269 142 T C 1.880 176.419 174.700 -0.268 0.000 1.042 142 T CA 1.660 63.668 62.100 -0.153 0.000 1.140 142 T CB -0.508 68.313 68.868 -0.078 0.000 0.864 142 T HN 0.238 nan 8.240 nan 0.000 0.455 143 L N 0.511 121.626 121.223 -0.180 0.000 2.627 143 L HA 0.261 4.602 4.340 0.002 0.000 0.233 143 L C 1.766 178.643 176.870 0.011 0.000 1.144 143 L CA 0.240 54.984 54.840 -0.159 0.000 0.892 143 L CB -0.498 41.521 42.059 -0.066 0.000 1.039 143 L HN 0.491 nan 8.230 nan 0.000 0.442 144 G N -0.054 108.694 108.800 -0.086 0.000 2.132 144 G HA2 -0.238 3.724 3.960 0.002 0.000 0.234 144 G HA3 -0.238 3.724 3.960 0.002 0.000 0.234 144 G C 0.154 175.047 174.900 -0.012 0.000 0.989 144 G CA -0.080 44.998 45.100 -0.036 0.000 0.676 144 G HN 0.106 nan 8.290 nan 0.000 0.522 145 V N 1.777 121.705 119.914 0.023 0.000 2.352 145 V HA 0.288 4.409 4.120 0.002 0.000 0.253 145 V C 1.619 177.823 176.094 0.184 0.000 1.083 145 V CA -0.206 62.153 62.300 0.099 0.000 0.993 145 V CB 0.930 32.838 31.823 0.141 0.000 1.111 145 V HN 0.306 nan 8.190 nan 0.000 0.490 146 R N 2.125 122.703 120.500 0.131 0.000 2.254 146 R HA 0.165 4.506 4.340 0.002 0.000 0.195 146 R C 0.619 177.086 176.300 0.279 0.000 0.957 146 R CA 0.275 56.502 56.100 0.211 0.000 1.024 146 R CB 0.304 30.649 30.300 0.075 0.000 0.952 146 R HN 0.661 nan 8.270 nan 0.000 0.484 147 Q N 0.809 120.701 119.800 0.154 0.000 2.243 147 Q HA 0.390 4.732 4.340 0.002 0.000 0.252 147 Q C -0.950 175.047 176.000 -0.006 0.000 0.909 147 Q CA -0.416 55.429 55.803 0.069 0.000 0.922 147 Q CB 1.742 30.489 28.738 0.015 0.000 1.215 147 Q HN -0.112 nan 8.270 nan 0.000 0.427 148 L N 2.894 124.052 121.223 -0.108 0.000 2.445 148 L HA 0.580 4.921 4.340 0.002 0.000 0.262 148 L C -1.863 174.852 176.870 -0.258 0.000 0.974 148 L CA -0.606 54.076 54.840 -0.263 0.000 0.822 148 L CB 2.019 43.720 42.059 -0.596 0.000 1.339 148 L HN 0.507 nan 8.230 nan 0.000 0.409 149 I N 4.718 125.131 120.570 -0.261 0.000 2.545 149 I HA 0.491 4.663 4.170 0.002 0.000 0.292 149 I C -0.833 175.105 176.117 -0.297 0.000 1.040 149 I CA -0.675 60.447 61.300 -0.296 0.000 1.068 149 I CB 2.092 39.946 38.000 -0.243 0.000 1.251 149 I HN 0.285 nan 8.210 nan 0.000 0.424 150 V N 4.890 124.565 119.914 -0.399 0.000 2.417 150 V HA 0.725 4.846 4.120 0.002 0.000 0.291 150 V C 0.210 176.224 176.094 -0.133 0.000 1.024 150 V CA -0.617 61.498 62.300 -0.308 0.000 0.861 150 V CB 1.729 33.213 31.823 -0.566 0.000 0.985 150 V HN 0.863 nan 8.190 nan 0.000 0.436 151 A N 4.763 127.564 122.820 -0.032 0.000 2.304 151 A HA 0.750 5.072 4.320 0.002 0.000 0.314 151 A C -0.663 176.970 177.584 0.083 0.000 1.187 151 A CA -0.491 51.566 52.037 0.033 0.000 0.810 151 A CB 1.324 20.324 19.000 0.000 0.000 1.183 151 A HN 0.649 nan 8.150 nan 0.000 0.487 152 V N 4.248 124.254 119.914 0.154 0.000 2.339 152 V HA 0.127 4.248 4.120 0.002 0.000 0.261 152 V C 0.431 176.542 176.094 0.028 0.000 1.058 152 V CA -0.496 61.888 62.300 0.139 0.000 0.897 152 V CB 0.069 32.065 31.823 0.288 0.000 1.052 152 V HN 0.903 nan 8.190 nan 0.000 0.480 153 N N 3.409 122.112 118.700 0.005 0.000 2.408 153 N HA 0.272 5.013 4.740 0.002 0.000 0.260 153 N C 0.458 175.921 175.510 -0.078 0.000 1.242 153 N CA -0.325 52.702 53.050 -0.037 0.000 0.959 153 N CB 0.402 38.893 38.487 0.006 0.000 1.201 153 N HN 0.577 nan 8.380 nan 0.000 0.511 154 K N 0.308 120.659 120.400 -0.082 0.000 3.117 154 K HA -0.182 4.140 4.320 0.002 0.000 0.269 154 K C 0.499 176.964 176.600 -0.226 0.000 1.098 154 K CA 0.207 56.445 56.287 -0.082 0.000 0.785 154 K CB -0.994 31.494 32.500 -0.019 0.000 1.242 154 K HN 0.487 nan 8.250 nan 0.000 0.491 155 M N 0.671 119.985 119.600 -0.477 0.000 2.358 155 M HA -0.132 4.349 4.480 0.002 0.000 0.264 155 M C 1.588 177.377 176.300 -0.852 0.000 1.064 155 M CA 2.008 56.788 55.300 -0.865 0.000 1.093 155 M CB -0.766 30.754 32.600 -1.800 0.000 1.401 155 M HN 0.327 nan 8.290 nan 0.000 0.440 156 D N -0.650 119.458 120.400 -0.487 0.000 2.178 156 D HA -0.113 4.529 4.640 0.002 0.000 0.202 156 D C 1.798 178.077 176.300 -0.034 0.000 0.974 156 D CA 1.528 55.467 54.000 -0.102 0.000 0.841 156 D CB -0.962 39.922 40.800 0.141 0.000 0.953 156 D HN 0.408 nan 8.370 nan 0.000 0.478 157 S N 0.278 115.945 115.700 -0.055 0.000 2.442 157 S HA -0.117 4.355 4.470 0.002 0.000 0.236 157 S C 1.728 176.313 174.600 -0.025 0.000 1.007 157 S CA 0.906 59.099 58.200 -0.012 0.000 0.965 157 S CB -0.681 62.514 63.200 -0.009 0.000 0.773 157 S HN 0.367 nan 8.310 nan 0.000 0.504 158 V N -2.584 117.286 119.914 -0.073 0.000 3.121 158 V HA 0.494 4.616 4.120 0.002 0.000 0.344 158 V C 0.221 176.316 176.094 0.001 0.000 1.390 158 V CA -0.712 61.561 62.300 -0.045 0.000 1.177 158 V CB -1.213 30.568 31.823 -0.071 0.000 1.163 158 V HN 0.384 nan 8.190 nan 0.000 0.484 159 K N -0.230 120.194 120.400 0.041 0.000 3.035 159 K HA -0.253 4.068 4.320 0.002 0.000 0.262 159 K C -0.243 176.544 176.600 0.311 0.000 1.024 159 K CA 1.039 57.427 56.287 0.168 0.000 0.748 159 K CB -2.062 30.517 32.500 0.131 0.000 1.247 159 K HN 0.733 nan 8.250 nan 0.000 0.482 160 W N 0.122 121.487 121.300 0.108 0.000 6.554 160 W HA -0.250 4.411 4.660 0.002 0.000 0.398 160 W C 0.384 177.103 176.519 0.333 0.000 1.492 160 W CA 1.230 58.700 57.345 0.208 0.000 1.078 160 W CB -1.389 28.158 29.460 0.144 0.000 2.653 160 W HN 0.361 nan 8.180 nan 0.000 1.591 161 D N 0.820 121.374 120.400 0.255 0.000 2.383 161 D HA 0.006 4.648 4.640 0.002 0.000 0.252 161 D C 1.314 177.522 176.300 -0.153 0.000 1.166 161 D CA 0.530 54.575 54.000 0.075 0.000 0.879 161 D CB 0.833 41.639 40.800 0.009 0.000 1.164 161 D HN 0.498 nan 8.370 nan 0.000 0.462 162 E N 2.568 122.401 120.200 -0.612 0.000 2.077 162 E HA -0.212 4.139 4.350 0.002 0.000 0.193 162 E C 1.628 177.937 176.600 -0.485 0.000 0.989 162 E CA 0.991 56.690 56.400 -1.169 0.000 0.800 162 E CB 0.084 28.884 29.700 -1.499 0.000 0.746 162 E HN 0.452 nan 8.360 nan 0.000 0.452 163 S N 0.052 115.570 115.700 -0.303 0.000 2.359 163 S HA -0.232 4.239 4.470 0.002 0.000 0.224 163 S C 2.072 176.578 174.600 -0.156 0.000 1.035 163 S CA 1.652 59.739 58.200 -0.188 0.000 1.018 163 S CB -0.312 62.807 63.200 -0.135 0.000 0.876 163 S HN 0.194 nan 8.310 nan 0.000 0.448 164 R N 0.431 120.854 120.500 -0.128 0.000 2.091 164 R HA -0.052 4.289 4.340 0.002 0.000 0.238 164 R C 1.938 178.165 176.300 -0.121 0.000 1.136 164 R CA 2.071 58.100 56.100 -0.119 0.000 0.959 164 R CB -1.458 28.792 30.300 -0.084 0.000 0.856 164 R HN 0.552 nan 8.270 nan 0.000 0.437 165 F N 1.220 121.043 119.950 -0.212 0.000 2.134 165 F HA -0.160 4.368 4.527 0.002 0.000 0.299 165 F C 1.940 177.638 175.800 -0.170 0.000 1.097 165 F CA 1.871 59.778 58.000 -0.155 0.000 1.264 165 F CB -0.318 38.658 39.000 -0.040 0.000 1.001 165 F HN 0.148 nan 8.300 nan 0.000 0.479 166 Q N -0.182 119.482 119.800 -0.226 0.000 2.124 166 Q HA -0.184 4.158 4.340 0.002 0.000 0.202 166 Q C 2.074 177.879 176.000 -0.324 0.000 0.977 166 Q CA 1.554 57.176 55.803 -0.301 0.000 0.850 166 Q CB -0.273 28.365 28.738 -0.167 0.000 0.901 166 Q HN 0.405 nan 8.270 nan 0.000 0.429 167 E N 0.502 120.541 120.200 -0.267 0.000 2.106 167 E HA -0.129 4.222 4.350 0.002 0.000 0.192 167 E C 2.029 178.429 176.600 -0.332 0.000 0.984 167 E CA 0.684 56.939 56.400 -0.241 0.000 0.806 167 E CB -0.018 29.569 29.700 -0.189 0.000 0.750 167 E HN 0.323 nan 8.360 nan 0.000 0.458 168 I N 0.729 121.016 120.570 -0.471 0.000 2.226 168 I HA -0.191 3.980 4.170 0.002 0.000 0.245 168 I C 2.470 178.308 176.117 -0.466 0.000 1.100 168 I CA 0.746 61.642 61.300 -0.673 0.000 1.374 168 I CB -1.094 36.501 38.000 -0.675 0.000 1.057 168 I HN -0.066 nan 8.210 nan 0.000 0.413 169 V N 1.087 120.653 119.914 -0.581 0.000 2.343 169 V HA -0.273 3.848 4.120 0.002 0.000 0.247 169 V C 2.525 178.335 176.094 -0.473 0.000 1.051 169 V CA 1.661 63.545 62.300 -0.693 0.000 1.036 169 V CB -0.655 30.576 31.823 -0.987 0.000 0.654 169 V HN 0.403 nan 8.190 nan 0.000 0.451 170 K N -0.249 119.951 120.400 -0.332 0.000 2.026 170 K HA -0.186 4.136 4.320 0.002 0.000 0.208 170 K C 2.157 178.721 176.600 -0.059 0.000 1.048 170 K CA 1.698 57.875 56.287 -0.183 0.000 0.929 170 K CB -0.189 32.225 32.500 -0.143 0.000 0.713 170 K HN 0.553 nan 8.250 nan 0.000 0.439 171 E N -0.035 120.155 120.200 -0.016 0.000 2.106 171 E HA -0.103 4.248 4.350 0.002 0.000 0.192 171 E C 1.892 178.645 176.600 0.255 0.000 0.984 171 E CA 1.204 57.692 56.400 0.146 0.000 0.806 171 E CB 0.044 29.909 29.700 0.274 0.000 0.750 171 E HN 0.243 nan 8.360 nan 0.000 0.458 172 T N 0.381 115.090 114.554 0.259 0.000 2.904 172 T HA -0.070 4.281 4.350 0.002 0.000 0.267 172 T C 2.072 177.002 174.700 0.384 0.000 1.059 172 T CA 0.914 63.238 62.100 0.374 0.000 1.137 172 T CB -0.049 69.066 68.868 0.411 0.000 0.879 172 T HN 0.016 nan 8.240 nan 0.000 0.467 173 S N 1.676 117.514 115.700 0.229 0.000 2.382 173 S HA -0.116 4.355 4.470 0.002 0.000 0.228 173 S C 2.058 176.767 174.600 0.182 0.000 1.027 173 S CA 1.076 59.408 58.200 0.221 0.000 0.991 173 S CB -0.391 62.832 63.200 0.038 0.000 0.823 173 S HN 0.536 nan 8.310 nan 0.000 0.469 174 N N 1.018 119.811 118.700 0.155 0.000 2.142 174 N HA -0.080 4.662 4.740 0.002 0.000 0.186 174 N C 1.471 177.077 175.510 0.159 0.000 1.023 174 N CA 1.131 54.256 53.050 0.125 0.000 0.852 174 N CB -0.458 38.093 38.487 0.107 0.000 0.998 174 N HN 0.327 nan 8.380 nan 0.000 0.424 175 F N 1.749 121.741 119.950 0.070 0.000 2.095 175 F HA -0.127 4.401 4.527 0.002 0.000 0.298 175 F C 1.947 177.784 175.800 0.062 0.000 1.104 175 F CA 1.884 59.916 58.000 0.055 0.000 1.232 175 F CB -0.481 38.558 39.000 0.064 0.000 0.987 175 F HN 0.247 nan 8.300 nan 0.000 0.475 176 I N -1.602 119.032 120.570 0.106 0.000 2.617 176 I HA -0.076 4.096 4.170 0.002 0.000 0.256 176 I C 2.290 178.408 176.117 0.001 0.000 1.167 176 I CA 1.207 62.515 61.300 0.013 0.000 1.469 176 I CB -0.786 37.318 38.000 0.174 0.000 1.098 176 I HN 0.121 nan 8.210 nan 0.000 0.436 177 K N 2.039 122.455 120.400 0.027 0.000 2.057 177 K HA -0.133 4.188 4.320 0.002 0.000 0.206 177 K C 2.080 178.610 176.600 -0.116 0.000 1.050 177 K CA 1.421 57.701 56.287 -0.012 0.000 0.935 177 K CB 0.020 32.537 32.500 0.029 0.000 0.715 177 K HN 0.325 nan 8.250 nan 0.000 0.439 178 K N 0.156 120.481 120.400 -0.126 0.000 2.209 178 K HA -0.081 4.241 4.320 0.002 0.000 0.204 178 K C 1.900 178.339 176.600 -0.268 0.000 1.048 178 K CA 1.052 57.241 56.287 -0.163 0.000 0.940 178 K CB 0.121 32.545 32.500 -0.127 0.000 0.729 178 K HN 0.009 nan 8.250 nan 0.000 0.451 179 V N -0.417 119.284 119.914 -0.355 0.000 2.379 179 V HA -0.070 4.051 4.120 0.002 0.000 0.245 179 V C 1.638 177.208 176.094 -0.873 0.000 1.044 179 V CA 1.955 63.975 62.300 -0.467 0.000 1.036 179 V CB 0.144 31.751 31.823 -0.361 0.000 0.664 179 V HN 0.665 nan 8.190 nan 0.000 0.453 180 G N -2.781 105.507 108.800 -0.852 0.000 2.935 180 G HA2 -0.119 3.843 3.960 0.002 0.000 0.213 180 G HA3 -0.119 3.843 3.960 0.002 0.000 0.213 180 G C -0.145 174.335 174.900 -0.700 0.000 0.984 180 G CA -0.495 43.885 45.100 -1.201 0.000 0.790 180 G HN 0.332 nan 8.290 nan 0.000 0.538 181 Y N 1.261 121.376 120.300 -0.307 0.000 2.336 181 Y HA 0.532 5.083 4.550 0.002 0.000 0.331 181 Y C 0.688 176.605 175.900 0.028 0.000 1.211 181 Y CA -0.396 57.706 58.100 0.003 0.000 1.346 181 Y CB 0.749 39.227 38.460 0.029 0.000 1.271 181 Y HN 0.127 nan 8.280 nan 0.000 0.538 182 N N 3.788 122.638 118.700 0.250 0.000 2.437 182 N HA 0.226 4.968 4.740 0.002 0.000 0.243 182 N C -2.259 173.372 175.510 0.202 0.000 1.041 182 N CA -2.445 50.711 53.050 0.177 0.000 0.940 182 N CB 1.201 39.777 38.487 0.149 0.000 1.133 182 N HN 0.209 nan 8.380 nan 0.000 0.506 183 P HA -0.179 nan 4.420 nan 0.000 0.217 183 P C 0.813 178.284 177.300 0.285 0.000 1.148 183 P CA 1.234 64.505 63.100 0.284 0.000 0.834 183 P CB 0.354 32.207 31.700 0.255 0.000 0.783 184 K N -0.967 119.553 120.400 0.199 0.000 2.283 184 K HA -0.033 4.288 4.320 0.002 0.000 0.202 184 K C 1.649 178.357 176.600 0.180 0.000 1.048 184 K CA 1.641 58.037 56.287 0.180 0.000 0.948 184 K CB -1.354 31.225 32.500 0.132 0.000 0.742 184 K HN 0.334 nan 8.250 nan 0.000 0.458 185 T N -2.307 112.346 114.554 0.166 0.000 3.122 185 T HA 0.198 4.549 4.350 0.002 0.000 0.250 185 T C 0.425 175.187 174.700 0.103 0.000 1.067 185 T CA -0.407 61.777 62.100 0.139 0.000 0.966 185 T CB 0.052 69.001 68.868 0.133 0.000 1.002 185 T HN -0.245 nan 8.240 nan 0.000 0.542 186 V N 3.020 122.998 119.914 0.107 0.000 2.409 186 V HA 0.456 4.577 4.120 0.002 0.000 0.291 186 V C -2.633 173.431 176.094 -0.050 0.000 1.020 186 V CA -2.385 59.884 62.300 -0.051 0.000 0.848 186 V CB 1.758 33.470 31.823 -0.185 0.000 0.990 186 V HN 0.164 nan 8.190 nan 0.000 0.430 187 P HA 0.347 nan 4.420 nan 0.000 0.276 187 P C -1.024 176.178 177.300 -0.163 0.000 1.230 187 P CA -0.101 62.970 63.100 -0.049 0.000 0.776 187 P CB 0.322 31.701 31.700 -0.535 0.000 0.888 188 F N 1.938 122.013 119.950 0.208 0.000 2.375 188 F HA 0.296 4.825 4.527 0.002 0.000 0.361 188 F C -0.111 175.948 175.800 0.432 0.000 1.117 188 F CA -0.644 57.504 58.000 0.247 0.000 1.037 188 F CB 1.128 40.257 39.000 0.216 0.000 1.192 188 F HN -0.048 nan 8.300 nan 0.000 0.452 189 V N 5.590 125.731 119.914 0.378 0.000 2.357 189 V HA 0.390 4.511 4.120 0.002 0.000 0.284 189 V C -2.220 174.005 176.094 0.219 0.000 1.018 189 V CA -2.034 60.464 62.300 0.330 0.000 0.841 189 V CB 1.255 33.166 31.823 0.147 0.000 0.991 189 V HN 0.435 nan 8.190 nan 0.000 0.437 190 P HA 0.502 nan 4.420 nan 0.000 0.281 190 P C -0.603 176.634 177.300 -0.106 0.000 1.252 190 P CA 0.034 63.045 63.100 -0.148 0.000 0.778 190 P CB 1.676 32.987 31.700 -0.647 0.000 0.895 191 I N -0.882 119.626 120.570 -0.103 0.000 3.352 191 I HA 0.686 4.857 4.170 0.002 0.000 0.316 191 I C -1.359 174.707 176.117 -0.085 0.000 1.214 191 I CA -1.196 60.103 61.300 -0.001 0.000 0.934 191 I CB 2.264 40.261 38.000 -0.006 0.000 1.310 191 I HN 0.208 nan 8.210 nan 0.000 0.475 192 S N 0.771 116.475 115.700 0.006 0.000 2.721 192 S HA 0.515 4.987 4.470 0.002 0.000 0.264 192 S C 0.577 175.141 174.600 -0.060 0.000 1.161 192 S CA 0.023 58.217 58.200 -0.011 0.000 1.113 192 S CB 0.807 64.044 63.200 0.062 0.000 1.079 192 S HN 1.091 nan 8.310 nan 0.000 0.479 193 G N 4.214 112.996 108.800 -0.029 0.000 2.446 193 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 193 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 193 G C 1.353 176.238 174.900 -0.025 0.000 1.168 193 G CA 0.949 46.005 45.100 -0.073 0.000 0.771 193 G HN 0.833 nan 8.290 nan 0.000 0.551 194 W N 1.521 122.790 121.300 -0.051 0.000 2.332 194 W HA -0.139 4.523 4.660 0.002 0.000 0.321 194 W C 1.741 178.259 176.519 -0.001 0.000 1.219 194 W CA 1.153 58.506 57.345 0.013 0.000 1.277 194 W CB -0.264 29.219 29.460 0.038 0.000 1.161 194 W HN 0.153 nan 8.180 nan 0.000 0.476 195 N N 0.408 118.722 118.700 -0.643 0.000 2.463 195 N HA 0.026 4.768 4.740 0.002 0.000 0.181 195 N C 1.599 176.849 175.510 -0.432 0.000 1.078 195 N CA 1.675 54.203 53.050 -0.870 0.000 0.902 195 N CB -0.188 37.868 38.487 -0.718 0.000 0.970 195 N HN 0.469 nan 8.380 nan 0.000 0.451 196 G N 1.155 109.725 108.800 -0.383 0.000 2.176 196 G HA2 -0.251 3.711 3.960 0.002 0.000 0.253 196 G HA3 -0.251 3.711 3.960 0.002 0.000 0.253 196 G C -0.610 174.161 174.900 -0.214 0.000 0.979 196 G CA -0.032 44.836 45.100 -0.387 0.000 0.641 196 G HN 0.341 nan 8.290 nan 0.000 0.530 197 D N 1.007 121.320 120.400 -0.144 0.000 2.434 197 D HA 0.398 5.039 4.640 0.002 0.000 0.252 197 D C 1.216 177.508 176.300 -0.012 0.000 1.185 197 D CA 0.560 54.527 54.000 -0.056 0.000 0.886 197 D CB 0.257 41.152 40.800 0.158 0.000 1.148 197 D HN 0.204 nan 8.370 nan 0.000 0.483 198 N N 1.970 120.646 118.700 -0.040 0.000 2.741 198 N HA -0.203 4.538 4.740 0.002 0.000 0.251 198 N C 0.403 175.930 175.510 0.028 0.000 1.112 198 N CA 0.584 53.643 53.050 0.016 0.000 0.750 198 N CB -0.343 38.162 38.487 0.030 0.000 1.119 198 N HN 0.475 nan 8.380 nan 0.000 0.561 199 M N -0.712 118.872 119.600 -0.027 0.000 2.224 199 M HA 0.140 4.621 4.480 0.002 0.000 0.253 199 M C 1.835 178.153 176.300 0.030 0.000 1.115 199 M CA 1.305 56.586 55.300 -0.032 0.000 1.168 199 M CB -0.434 32.072 32.600 -0.156 0.000 1.288 199 M HN 0.075 nan 8.290 nan 0.000 0.446 200 I N -1.119 119.473 120.570 0.037 0.000 3.616 200 I HA 0.077 4.248 4.170 0.002 0.000 0.296 200 I C 0.219 176.355 176.117 0.031 0.000 1.226 200 I CA 0.380 61.706 61.300 0.043 0.000 1.394 200 I CB 0.310 38.328 38.000 0.030 0.000 1.171 200 I HN 0.198 nan 8.210 nan 0.000 0.442 201 E N 0.839 121.045 120.200 0.010 0.000 2.227 201 E HA 0.678 5.029 4.350 0.002 0.000 0.268 201 E C -0.548 176.037 176.600 -0.025 0.000 0.907 201 E CA -0.964 55.429 56.400 -0.012 0.000 0.786 201 E CB 1.912 31.591 29.700 -0.034 0.000 1.191 201 E HN 0.131 nan 8.360 nan 0.000 0.411 202 A N 2.007 124.810 122.820 -0.029 0.000 2.498 202 A HA 0.125 4.446 4.320 0.002 0.000 0.239 202 A C 0.462 177.976 177.584 -0.117 0.000 1.068 202 A CA 0.042 52.056 52.037 -0.037 0.000 0.766 202 A CB 0.461 19.438 19.000 -0.039 0.000 1.003 202 A HN 0.527 nan 8.150 nan 0.000 0.497 203 T N 0.111 114.557 114.554 -0.179 0.000 2.860 203 T HA 0.347 4.698 4.350 0.002 0.000 0.299 203 T C 1.300 175.781 174.700 -0.364 0.000 1.045 203 T CA 0.601 62.488 62.100 -0.356 0.000 1.071 203 T CB 0.260 68.731 68.868 -0.662 0.000 0.985 203 T HN 1.093 nan 8.240 nan 0.000 0.537 204 T N 0.169 114.477 114.554 -0.410 0.000 3.091 204 T HA 0.275 4.626 4.350 0.002 0.000 0.277 204 T C 0.827 175.274 174.700 -0.423 0.000 0.996 204 T CA -0.339 61.557 62.100 -0.340 0.000 0.897 204 T CB -0.398 68.325 68.868 -0.242 0.000 1.109 204 T HN 0.631 nan 8.240 nan 0.000 0.534 205 N N 1.299 119.590 118.700 -0.680 0.000 2.230 205 N HA 0.486 5.227 4.740 0.002 0.000 0.202 205 N C 0.106 175.147 175.510 -0.782 0.000 1.119 205 N CA -0.075 52.506 53.050 -0.782 0.000 0.851 205 N CB 0.669 38.455 38.487 -1.169 0.000 0.990 205 N HN 0.464 nan 8.380 nan 0.000 0.497 206 A N 0.646 123.020 122.820 -0.743 0.000 3.007 206 A HA 0.375 4.696 4.320 0.002 0.000 0.314 206 A C -2.145 175.017 177.584 -0.704 0.000 1.153 206 A CA -0.948 50.625 52.037 -0.772 0.000 0.780 206 A CB 0.725 19.070 19.000 -1.092 0.000 1.258 206 A HN -0.081 nan 8.150 nan 0.000 0.460 207 P HA -0.170 nan 4.420 nan 0.000 0.217 207 P C 1.486 178.717 177.300 -0.116 0.000 1.148 207 P CA 1.423 64.412 63.100 -0.186 0.000 0.828 207 P CB 0.002 31.672 31.700 -0.049 0.000 0.783 208 W N -2.124 119.195 121.300 0.032 0.000 2.595 208 W HA 0.032 4.693 4.660 0.002 0.000 0.257 208 W C 0.192 176.766 176.519 0.091 0.000 1.267 208 W CA -0.333 57.044 57.345 0.054 0.000 1.300 208 W CB -1.536 27.967 29.460 0.072 0.000 1.120 208 W HN -0.035 nan 8.180 nan 0.000 0.618 209 Y N 4.422 124.354 120.300 -0.614 0.000 2.480 209 Y HA 0.141 4.692 4.550 0.002 0.000 0.341 209 Y C 1.150 176.925 175.900 -0.208 0.000 1.031 209 Y CA -0.216 57.588 58.100 -0.493 0.000 1.295 209 Y CB 0.696 38.622 38.460 -0.890 0.000 1.162 209 Y HN -0.252 nan 8.280 nan 0.000 0.523 210 K N 4.370 124.490 120.400 -0.466 0.000 2.353 210 K HA 0.392 4.714 4.320 0.002 0.000 0.195 210 K C 0.533 176.704 176.600 -0.715 0.000 1.031 210 K CA 0.646 56.660 56.287 -0.455 0.000 1.079 210 K CB 0.206 32.591 32.500 -0.191 0.000 0.857 210 K HN 0.944 nan 8.250 nan 0.000 0.535 211 G N 1.317 109.321 108.800 -1.326 0.000 2.371 211 G HA2 -0.086 3.875 3.960 0.002 0.000 0.663 211 G HA3 -0.086 3.875 3.960 0.002 0.000 0.663 211 G C -1.168 173.566 174.900 -0.275 0.000 1.311 211 G CA -0.700 43.797 45.100 -1.006 0.000 0.985 211 G HN 0.089 nan 8.290 nan 0.000 0.566 212 W N 0.286 121.636 121.300 0.082 0.000 2.485 212 W HA 0.855 5.516 4.660 0.002 0.000 0.364 212 W C 0.013 176.617 176.519 0.141 0.000 1.171 212 W CA -0.163 57.319 57.345 0.227 0.000 1.304 212 W CB 0.907 30.541 29.460 0.291 0.000 1.335 212 W HN 1.019 nan 8.180 nan 0.000 0.643 213 E N 0.649 121.235 120.200 0.643 0.000 2.412 213 E HA 0.614 4.966 4.350 0.002 0.000 0.279 213 E C -1.757 175.136 176.600 0.488 0.000 0.984 213 E CA -1.214 55.465 56.400 0.465 0.000 0.788 213 E CB 2.548 32.373 29.700 0.209 0.000 1.277 213 E HN 0.499 nan 8.360 nan 0.000 0.455 214 K N 0.773 121.401 120.400 0.379 0.000 2.557 214 K HA 0.389 4.710 4.320 0.002 0.000 0.261 214 K C -1.316 175.405 176.600 0.201 0.000 0.932 214 K CA -0.880 55.571 56.287 0.274 0.000 0.829 214 K CB 2.191 34.834 32.500 0.239 0.000 1.358 214 K HN 0.505 nan 8.250 nan 0.000 0.430 215 E N 1.849 122.145 120.200 0.159 0.000 2.301 215 E HA 0.239 4.590 4.350 0.002 0.000 0.275 215 E C -0.308 176.360 176.600 0.114 0.000 1.030 215 E CA -0.650 55.825 56.400 0.124 0.000 0.852 215 E CB 1.677 31.441 29.700 0.107 0.000 1.060 215 E HN 0.746 nan 8.360 nan 0.000 0.401 216 T N -1.580 113.033 114.554 0.098 0.000 2.858 216 T HA 0.249 4.600 4.350 0.002 0.000 0.285 216 T C 0.835 175.577 174.700 0.070 0.000 1.052 216 T CA -0.940 61.212 62.100 0.086 0.000 1.009 216 T CB 1.306 70.226 68.868 0.087 0.000 1.241 216 T HN 0.547 nan 8.240 nan 0.000 0.542 217 K N -0.058 120.377 120.400 0.060 0.000 2.283 217 K HA 0.190 4.511 4.320 0.002 0.000 0.202 217 K C 1.884 178.511 176.600 0.043 0.000 1.048 217 K CA 1.034 57.350 56.287 0.049 0.000 0.948 217 K CB -0.344 32.181 32.500 0.041 0.000 0.742 217 K HN 0.522 nan 8.250 nan 0.000 0.458 218 A N 0.895 123.743 122.820 0.046 0.000 2.169 218 A HA 0.433 4.754 4.320 0.002 0.000 0.210 218 A C 0.969 178.578 177.584 0.041 0.000 1.168 218 A CA 0.547 52.608 52.037 0.040 0.000 0.813 218 A CB 0.238 19.261 19.000 0.038 0.000 0.861 218 A HN 0.560 nan 8.150 nan 0.000 0.481 219 G N -1.947 106.883 108.800 0.051 0.000 2.452 219 G HA2 0.394 4.355 3.960 0.002 0.000 0.224 219 G HA3 0.394 4.355 3.960 0.002 0.000 0.224 219 G C -1.640 173.299 174.900 0.066 0.000 1.208 219 G CA 0.149 45.279 45.100 0.050 0.000 0.946 219 G HN 0.465 nan 8.290 nan 0.000 0.481 220 V N 0.441 120.393 119.914 0.063 0.000 2.495 220 V HA 0.659 4.780 4.120 0.002 0.000 0.298 220 V C -0.141 176.002 176.094 0.082 0.000 1.031 220 V CA -0.646 61.702 62.300 0.081 0.000 0.871 220 V CB 1.380 33.242 31.823 0.066 0.000 0.988 220 V HN 0.661 nan 8.190 nan 0.000 0.432 221 V N 5.393 125.388 119.914 0.135 0.000 2.435 221 V HA 0.566 4.687 4.120 0.002 0.000 0.290 221 V C -0.045 176.116 176.094 0.113 0.000 1.030 221 V CA -0.756 61.633 62.300 0.148 0.000 0.881 221 V CB 1.736 33.709 31.823 0.250 0.000 0.983 221 V HN 0.865 nan 8.190 nan 0.000 0.445 222 K N 2.261 122.569 120.400 -0.153 0.000 2.395 222 K HA 0.904 5.225 4.320 0.002 0.000 0.247 222 K C -0.148 175.812 176.600 -1.067 0.000 0.973 222 K CA -0.718 55.222 56.287 -0.578 0.000 0.828 222 K CB 2.717 35.008 32.500 -0.349 0.000 1.272 222 K HN 0.921 nan 8.250 nan 0.000 0.439 223 G N 0.213 107.918 108.800 -1.826 0.000 2.495 223 G HA2 0.224 4.185 3.960 0.002 0.000 0.294 223 G HA3 0.224 4.185 3.960 0.002 0.000 0.294 223 G C -0.637 173.530 174.900 -1.223 0.000 1.397 223 G CA -0.490 43.801 45.100 -1.349 0.000 0.790 223 G HN 0.360 nan 8.290 nan 0.000 0.486 224 K N -0.869 119.321 120.400 -0.351 0.000 2.362 224 K HA 0.197 4.518 4.320 0.002 0.000 0.203 224 K C 1.458 178.334 176.600 0.461 0.000 1.198 224 K CA 1.153 57.442 56.287 0.003 0.000 0.908 224 K CB 0.082 32.575 32.500 -0.011 0.000 1.236 224 K HN 0.736 nan 8.250 nan 0.000 0.487 225 T N -0.477 114.330 114.554 0.420 0.000 2.881 225 T HA 0.261 4.612 4.350 0.002 0.000 0.278 225 T C 1.232 176.157 174.700 0.376 0.000 0.982 225 T CA -0.689 61.621 62.100 0.350 0.000 0.989 225 T CB 1.243 70.228 68.868 0.195 0.000 1.058 225 T HN -0.064 nan 8.240 nan 0.000 0.529 226 L N 0.957 122.289 121.223 0.182 0.000 2.109 226 L HA 0.157 4.498 4.340 0.002 0.000 0.207 226 L C 2.142 179.067 176.870 0.091 0.000 1.086 226 L CA 1.432 56.316 54.840 0.073 0.000 0.760 226 L CB -1.323 40.750 42.059 0.023 0.000 0.910 226 L HN 0.762 nan 8.230 nan 0.000 0.437 227 L N -0.246 121.053 121.223 0.127 0.000 2.046 227 L HA -0.194 4.147 4.340 0.002 0.000 0.208 227 L C 2.324 179.312 176.870 0.196 0.000 1.077 227 L CA 1.815 56.747 54.840 0.154 0.000 0.747 227 L CB -0.691 41.448 42.059 0.133 0.000 0.896 227 L HN 0.403 nan 8.230 nan 0.000 0.432 228 E N -0.535 119.818 120.200 0.255 0.000 2.106 228 E HA -0.164 4.187 4.350 0.002 0.000 0.192 228 E C 2.166 178.997 176.600 0.386 0.000 0.984 228 E CA 0.981 57.590 56.400 0.347 0.000 0.806 228 E CB -0.274 29.691 29.700 0.440 0.000 0.750 228 E HN 0.661 nan 8.360 nan 0.000 0.458 229 A N 0.980 123.917 122.820 0.195 0.000 1.969 229 A HA -0.141 4.180 4.320 0.002 0.000 0.218 229 A C 2.109 179.624 177.584 -0.115 0.000 1.169 229 A CA 0.931 52.769 52.037 -0.332 0.000 0.635 229 A CB -0.426 18.120 19.000 -0.756 0.000 0.810 229 A HN 0.130 nan 8.150 nan 0.000 0.445 230 I N -0.734 119.851 120.570 0.026 0.000 2.286 230 I HA -0.181 3.990 4.170 0.002 0.000 0.245 230 I C 2.083 178.307 176.117 0.178 0.000 1.104 230 I CA 1.629 62.981 61.300 0.087 0.000 1.397 230 I CB -0.305 37.801 38.000 0.176 0.000 1.072 230 I HN 0.251 nan 8.210 nan 0.000 0.417 231 D N 0.921 121.449 120.400 0.213 0.000 2.264 231 D HA -0.097 4.545 4.640 0.002 0.000 0.208 231 D C 1.980 178.418 176.300 0.231 0.000 0.966 231 D CA 0.960 55.100 54.000 0.234 0.000 0.864 231 D CB 0.143 41.038 40.800 0.158 0.000 0.933 231 D HN 0.300 nan 8.370 nan 0.000 0.499 232 A N -0.066 122.881 122.820 0.211 0.000 2.238 232 A HA 0.099 4.421 4.320 0.002 0.000 0.208 232 A C 0.568 178.254 177.584 0.169 0.000 1.177 232 A CA -0.157 52.004 52.037 0.206 0.000 0.804 232 A CB -0.297 18.873 19.000 0.283 0.000 0.823 232 A HN 0.120 nan 8.150 nan 0.000 0.482 233 I N 1.807 122.485 120.570 0.180 0.000 2.752 233 I HA -0.025 4.146 4.170 0.002 0.000 0.289 233 I C 0.463 176.685 176.117 0.175 0.000 1.197 233 I CA 0.052 61.414 61.300 0.104 0.000 1.432 233 I CB -0.403 37.584 38.000 -0.022 0.000 1.359 233 I HN 0.385 nan 8.210 nan 0.000 0.571 234 E N 4.789 125.050 120.200 0.102 0.000 2.344 234 E HA 0.033 4.384 4.350 0.002 0.000 0.270 234 E C -0.004 176.660 176.600 0.107 0.000 1.021 234 E CA -0.563 55.905 56.400 0.113 0.000 0.887 234 E CB 0.486 30.230 29.700 0.075 0.000 0.997 234 E HN 0.300 nan 8.360 nan 0.000 0.429 235 Q N 4.594 124.493 119.800 0.166 0.000 2.339 235 Q HA -0.019 4.323 4.340 0.002 0.000 0.308 235 Q C -2.068 173.966 176.000 0.057 0.000 1.097 235 Q CA -0.419 55.478 55.803 0.157 0.000 1.007 235 Q CB 0.308 29.134 28.738 0.147 0.000 1.051 235 Q HN 0.215 nan 8.270 nan 0.000 0.381 236 P HA 0.191 nan 4.420 nan 0.000 0.281 236 P C -1.270 176.026 177.300 -0.006 0.000 1.249 236 P CA -0.579 62.510 63.100 -0.018 0.000 0.810 236 P CB 1.416 33.080 31.700 -0.061 0.000 1.008 237 S N 2.346 118.036 115.700 -0.017 0.000 2.541 237 S HA 0.551 5.022 4.470 0.002 0.000 0.283 237 S C 0.186 174.769 174.600 -0.027 0.000 1.196 237 S CA -0.913 57.276 58.200 -0.017 0.000 1.062 237 S CB 1.227 64.412 63.200 -0.025 0.000 1.009 237 S HN 0.270 nan 8.310 nan 0.000 0.502 238 R N 1.849 122.337 120.500 -0.019 0.000 2.598 238 R HA 0.472 4.813 4.340 0.002 0.000 0.279 238 R C -2.287 173.992 176.300 -0.035 0.000 0.984 238 R CA -2.473 53.613 56.100 -0.022 0.000 0.999 238 R CB -0.158 30.140 30.300 -0.004 0.000 1.114 238 R HN 0.598 nan 8.270 nan 0.000 0.493 239 P HA 0.133 nan 4.420 nan 0.000 0.220 239 P C -0.240 177.040 177.300 -0.033 0.000 1.778 239 P CA -0.027 63.043 63.100 -0.049 0.000 0.912 239 P CB 0.002 31.670 31.700 -0.053 0.000 1.861 240 T N -1.639 112.898 114.554 -0.029 0.000 3.081 240 T HA -0.049 4.302 4.350 0.002 0.000 0.255 240 T C 1.320 176.004 174.700 -0.028 0.000 1.113 240 T CA 0.627 62.713 62.100 -0.025 0.000 1.082 240 T CB -0.041 68.815 68.868 -0.019 0.000 0.939 240 T HN 0.234 nan 8.240 nan 0.000 0.506 241 D N 1.013 121.392 120.400 -0.034 0.000 2.305 241 D HA 0.054 4.695 4.640 0.002 0.000 0.206 241 D C 0.702 176.979 176.300 -0.039 0.000 0.974 241 D CA 0.414 54.392 54.000 -0.036 0.000 0.871 241 D CB 0.356 41.131 40.800 -0.041 0.000 0.947 241 D HN 0.346 nan 8.370 nan 0.000 0.516 242 K N 1.078 121.452 120.400 -0.045 0.000 2.180 242 K HA 0.244 4.566 4.320 0.002 0.000 0.251 242 K C -2.359 174.257 176.600 0.028 0.000 1.014 242 K CA -1.371 54.894 56.287 -0.038 0.000 0.913 242 K CB 0.239 32.686 32.500 -0.089 0.000 1.008 242 K HN -0.044 nan 8.250 nan 0.000 0.490 243 P HA -0.042 nan 4.420 nan 0.000 0.270 243 P C -0.753 176.590 177.300 0.072 0.000 1.223 243 P CA -0.402 62.748 63.100 0.084 0.000 0.785 243 P CB 0.387 32.165 31.700 0.130 0.000 0.923 244 L N 3.162 124.368 121.223 -0.029 0.000 2.485 244 L HA 0.213 4.554 4.340 0.002 0.000 0.275 244 L C -0.047 176.736 176.870 -0.143 0.000 1.207 244 L CA 1.068 55.856 54.840 -0.087 0.000 0.855 244 L CB -0.265 41.709 42.059 -0.142 0.000 1.114 244 L HN 0.245 nan 8.230 nan 0.000 0.485 245 R N 6.185 126.594 120.500 -0.151 0.000 2.512 245 R HA 0.457 4.799 4.340 0.002 0.000 0.291 245 R C -1.698 174.502 176.300 -0.167 0.000 1.097 245 R CA -0.424 55.545 56.100 -0.219 0.000 0.940 245 R CB 1.252 31.389 30.300 -0.271 0.000 1.198 245 R HN 0.787 nan 8.270 nan 0.000 0.429 246 L N 4.943 126.065 121.223 -0.169 0.000 2.492 246 L HA 0.459 4.800 4.340 0.002 0.000 0.258 246 L C -2.572 174.268 176.870 -0.050 0.000 1.028 246 L CA -1.727 53.055 54.840 -0.098 0.000 0.900 246 L CB 2.442 44.437 42.059 -0.105 0.000 1.191 246 L HN 0.232 nan 8.230 nan 0.000 0.459 247 P HA 0.110 nan 4.420 nan 0.000 0.267 247 P C -0.700 176.651 177.300 0.085 0.000 1.205 247 P CA 0.186 63.262 63.100 -0.041 0.000 0.765 247 P CB 0.617 32.277 31.700 -0.066 0.000 0.828 248 L N 3.714 125.014 121.223 0.128 0.000 2.331 248 L HA 0.185 4.527 4.340 0.002 0.000 0.278 248 L C 1.510 178.434 176.870 0.090 0.000 1.106 248 L CA 0.108 55.028 54.840 0.134 0.000 0.824 248 L CB 0.541 42.682 42.059 0.137 0.000 1.142 248 L HN 0.476 nan 8.230 nan 0.000 0.443 249 Q N 0.839 120.682 119.800 0.070 0.000 2.390 249 Q HA 0.157 4.498 4.340 0.002 0.000 0.216 249 Q C -0.429 175.561 176.000 -0.016 0.000 0.916 249 Q CA 0.560 56.386 55.803 0.039 0.000 0.911 249 Q CB 0.906 29.675 28.738 0.052 0.000 1.035 249 Q HN 0.651 nan 8.270 nan 0.000 0.541 250 D N -1.019 119.359 120.400 -0.037 0.000 2.615 250 D HA 0.418 5.059 4.640 0.002 0.000 0.267 250 D C -1.346 174.803 176.300 -0.251 0.000 1.236 250 D CA -0.418 53.462 54.000 -0.200 0.000 0.839 250 D CB 2.779 43.413 40.800 -0.277 0.000 1.380 250 D HN -0.224 nan 8.370 nan 0.000 0.433 251 V N 1.280 120.908 119.914 -0.476 0.000 2.668 251 V HA 0.399 4.520 4.120 0.002 0.000 0.304 251 V C -1.452 174.339 176.094 -0.505 0.000 1.071 251 V CA -0.705 61.386 62.300 -0.348 0.000 0.894 251 V CB 1.489 33.164 31.823 -0.247 0.000 1.008 251 V HN 0.457 nan 8.190 nan 0.000 0.425 252 Y N 1.834 122.068 120.300 -0.109 0.000 2.562 252 Y HA 0.631 5.182 4.550 0.002 0.000 0.343 252 Y C 0.101 175.949 175.900 -0.087 0.000 1.025 252 Y CA -1.135 56.914 58.100 -0.085 0.000 1.082 252 Y CB 1.958 40.375 38.460 -0.072 0.000 1.264 252 Y HN 0.491 nan 8.280 nan 0.000 0.478 253 K N 3.173 123.629 120.400 0.094 0.000 2.389 253 K HA 0.477 4.798 4.320 0.002 0.000 0.261 253 K C -1.687 174.936 176.600 0.037 0.000 1.014 253 K CA -0.375 55.929 56.287 0.029 0.000 0.920 253 K CB 0.360 32.858 32.500 -0.002 0.000 1.149 253 K HN 0.553 nan 8.250 nan 0.000 0.444 254 I N 3.778 124.360 120.570 0.021 0.000 2.330 254 I HA 0.210 4.381 4.170 0.002 0.000 0.289 254 I C 0.936 177.052 176.117 -0.001 0.000 1.001 254 I CA -0.633 60.670 61.300 0.006 0.000 1.193 254 I CB 0.776 38.770 38.000 -0.011 0.000 1.345 254 I HN 0.714 nan 8.210 nan 0.000 0.461 255 G N 3.827 112.627 108.800 -0.001 0.000 2.225 255 G HA2 0.324 4.285 3.960 0.002 0.000 0.245 255 G HA3 0.324 4.285 3.960 0.002 0.000 0.245 255 G C 1.019 175.917 174.900 -0.003 0.000 1.249 255 G CA 0.547 45.645 45.100 -0.003 0.000 0.919 255 G HN 1.194 nan 8.290 nan 0.000 0.486 256 G N 1.566 110.365 108.800 -0.002 0.000 2.225 256 G HA2 -0.294 3.667 3.960 0.002 0.000 0.254 256 G HA3 -0.294 3.667 3.960 0.002 0.000 0.254 256 G C 0.939 175.839 174.900 0.000 0.000 0.988 256 G CA 0.803 45.902 45.100 -0.001 0.000 0.625 256 G HN 0.673 nan 8.290 nan 0.000 0.527 257 I N 0.033 120.602 120.570 -0.001 0.000 3.673 257 I HA 0.598 4.769 4.170 0.002 0.000 0.281 257 I C 1.757 177.873 176.117 -0.001 0.000 1.182 257 I CA 1.894 63.194 61.300 0.000 0.000 1.391 257 I CB 0.310 38.307 38.000 -0.004 0.000 1.383 257 I HN 1.330 nan 8.210 nan 0.000 0.456 258 G N -0.053 108.743 108.800 -0.006 0.000 2.378 258 G HA2 -0.139 3.823 3.960 0.002 0.000 0.198 258 G HA3 -0.139 3.823 3.960 0.002 0.000 0.198 258 G C -0.401 174.485 174.900 -0.023 0.000 1.223 258 G CA -0.391 44.701 45.100 -0.013 0.000 1.088 258 G HN 0.017 nan 8.290 nan 0.000 0.530 259 T N 0.509 115.037 114.554 -0.042 0.000 2.851 259 T HA 0.488 4.840 4.350 0.002 0.000 0.298 259 T C 0.089 174.734 174.700 -0.092 0.000 0.977 259 T CA 0.220 62.276 62.100 -0.073 0.000 1.126 259 T CB 1.396 70.193 68.868 -0.118 0.000 0.916 259 T HN 1.128 nan 8.240 nan 0.000 0.529 260 V N 7.590 127.458 119.914 -0.076 0.000 2.340 260 V HA 0.305 4.427 4.120 0.002 0.000 0.277 260 V C -2.102 173.921 176.094 -0.118 0.000 1.017 260 V CA -1.794 60.442 62.300 -0.106 0.000 0.820 260 V CB 1.283 33.092 31.823 -0.024 0.000 1.028 260 V HN 0.722 nan 8.190 nan 0.000 0.436 261 P HA 0.429 nan 4.420 nan 0.000 0.277 261 P C -0.939 176.233 177.300 -0.213 0.000 1.240 261 P CA -0.207 62.699 63.100 -0.323 0.000 0.798 261 P CB 2.324 33.759 31.700 -0.443 0.000 0.979 262 V N 0.985 120.922 119.914 0.039 0.000 2.760 262 V HA 0.851 4.972 4.120 0.002 0.000 0.309 262 V C 0.474 176.671 176.094 0.172 0.000 1.077 262 V CA -0.241 62.152 62.300 0.154 0.000 0.910 262 V CB 1.814 33.767 31.823 0.215 0.000 1.008 262 V HN 1.019 nan 8.190 nan 0.000 0.424 263 G N 2.997 111.915 108.800 0.197 0.000 2.488 263 G HA2 0.555 4.516 3.960 0.002 0.000 0.301 263 G HA3 0.555 4.516 3.960 0.002 0.000 0.301 263 G C -1.849 173.115 174.900 0.107 0.000 1.339 263 G CA -0.954 44.233 45.100 0.146 0.000 0.803 263 G HN 0.651 nan 8.290 nan 0.000 0.482 264 R N 0.010 120.550 120.500 0.066 0.000 2.346 264 R HA 0.565 4.906 4.340 0.002 0.000 0.311 264 R C -0.441 175.864 176.300 0.008 0.000 0.983 264 R CA -0.501 55.620 56.100 0.035 0.000 0.880 264 R CB 1.432 31.750 30.300 0.030 0.000 1.100 264 R HN 0.286 nan 8.270 nan 0.000 0.453 265 V N 5.744 125.652 119.914 -0.010 0.000 2.421 265 V HA -0.008 4.113 4.120 0.002 0.000 0.271 265 V C 0.894 176.972 176.094 -0.027 0.000 1.031 265 V CA 0.338 62.614 62.300 -0.041 0.000 1.032 265 V CB 1.046 32.837 31.823 -0.054 0.000 1.009 265 V HN 0.880 nan 8.190 nan 0.000 0.477 266 E N 2.703 122.882 120.200 -0.034 0.000 2.102 266 E HA 0.045 4.396 4.350 0.002 0.000 0.190 266 E C 0.987 177.583 176.600 -0.006 0.000 0.971 266 E CA 0.993 57.383 56.400 -0.017 0.000 0.821 266 E CB 0.438 30.124 29.700 -0.024 0.000 0.777 266 E HN 0.853 nan 8.360 nan 0.000 0.460 267 T N -2.696 111.855 114.554 -0.005 0.000 2.900 267 T HA 0.612 4.964 4.350 0.002 0.000 0.303 267 T C 0.499 175.198 174.700 -0.002 0.000 1.142 267 T CA -0.265 61.848 62.100 0.021 0.000 1.007 267 T CB 2.614 71.554 68.868 0.119 0.000 1.156 267 T HN 0.298 nan 8.240 nan 0.000 0.490 268 G N 0.233 109.030 108.800 -0.005 0.000 2.642 268 G HA2 0.121 4.082 3.960 0.002 0.000 0.231 268 G HA3 0.121 4.082 3.960 0.002 0.000 0.231 268 G C -0.924 173.948 174.900 -0.046 0.000 1.338 268 G CA -0.330 44.756 45.100 -0.024 0.000 0.883 268 G HN 1.653 nan 8.290 nan 0.000 0.570 269 V N 0.260 120.137 119.914 -0.062 0.000 2.841 269 V HA 0.727 4.849 4.120 0.002 0.000 0.310 269 V C 0.128 176.158 176.094 -0.107 0.000 1.090 269 V CA -0.356 61.900 62.300 -0.073 0.000 0.930 269 V CB 1.901 33.692 31.823 -0.054 0.000 1.014 269 V HN 1.026 nan 8.190 nan 0.000 0.425 270 I N 3.490 123.982 120.570 -0.130 0.000 2.433 270 I HA 0.638 4.809 4.170 0.002 0.000 0.292 270 I C -0.716 175.322 176.117 -0.132 0.000 1.001 270 I CA -0.283 60.907 61.300 -0.183 0.000 1.119 270 I CB 1.386 39.203 38.000 -0.305 0.000 1.289 270 I HN 0.651 nan 8.210 nan 0.000 0.438 271 K N 7.805 128.135 120.400 -0.115 0.000 2.477 271 K HA 0.528 4.849 4.320 0.002 0.000 0.255 271 K C -2.713 173.856 176.600 -0.052 0.000 0.952 271 K CA -1.721 54.525 56.287 -0.068 0.000 0.826 271 K CB 2.025 34.495 32.500 -0.049 0.000 1.331 271 K HN 0.333 nan 8.250 nan 0.000 0.437 272 P HA -0.026 nan 4.420 nan 0.000 0.268 272 P C 0.463 177.763 177.300 -0.000 0.000 1.205 272 P CA 0.723 63.825 63.100 0.004 0.000 0.771 272 P CB 0.816 32.527 31.700 0.017 0.000 0.858 273 G N 1.750 110.556 108.800 0.010 0.000 2.213 273 G HA2 -0.267 3.694 3.960 0.002 0.000 0.236 273 G HA3 -0.267 3.694 3.960 0.002 0.000 0.236 273 G C 0.170 175.068 174.900 -0.003 0.000 0.991 273 G CA 0.168 45.272 45.100 0.007 0.000 0.629 273 G HN 0.616 nan 8.290 nan 0.000 0.517 274 M N 1.695 121.283 119.600 -0.019 0.000 2.243 274 M HA 0.534 5.016 4.480 0.002 0.000 0.341 274 M C 0.182 176.465 176.300 -0.028 0.000 1.130 274 M CA -0.161 55.117 55.300 -0.037 0.000 1.162 274 M CB 1.039 33.596 32.600 -0.072 0.000 1.497 274 M HN 0.009 nan 8.290 nan 0.000 0.456 275 V N 5.859 125.754 119.914 -0.032 0.000 2.370 275 V HA 0.486 4.607 4.120 0.002 0.000 0.279 275 V C -0.165 175.896 176.094 -0.056 0.000 1.029 275 V CA -0.613 61.674 62.300 -0.021 0.000 0.870 275 V CB 0.910 32.727 31.823 -0.010 0.000 0.984 275 V HN 0.735 nan 8.190 nan 0.000 0.451 276 V N 2.133 122.008 119.914 -0.065 0.000 3.074 276 V HA 0.872 4.993 4.120 0.002 0.000 0.314 276 V C -0.289 175.715 176.094 -0.151 0.000 1.117 276 V CA -0.440 61.764 62.300 -0.161 0.000 1.014 276 V CB 2.388 34.036 31.823 -0.291 0.000 1.057 276 V HN 0.720 nan 8.190 nan 0.000 0.438 277 T N 2.311 116.726 114.554 -0.231 0.000 2.876 277 T HA 0.722 5.074 4.350 0.002 0.000 0.289 277 T C -1.168 173.389 174.700 -0.238 0.000 1.014 277 T CA 0.052 62.080 62.100 -0.121 0.000 0.986 277 T CB 1.270 70.108 68.868 -0.051 0.000 1.021 277 T HN 0.523 nan 8.240 nan 0.000 0.458 278 F N 1.910 121.868 119.950 0.014 0.000 2.411 278 F HA 0.682 5.209 4.527 0.001 0.000 0.352 278 F C 0.563 176.361 175.800 -0.003 0.000 1.123 278 F CA -0.842 57.166 58.000 0.013 0.000 1.044 278 F CB 1.154 40.170 39.000 0.026 0.000 1.135 278 F HN 0.656 nan 8.300 nan 0.000 0.461 279 A N 4.871 127.767 122.820 0.127 0.000 2.320 279 A HA 0.705 5.027 4.320 0.002 0.000 0.334 279 A C -2.133 175.500 177.584 0.083 0.000 1.147 279 A CA -1.642 50.439 52.037 0.073 0.000 0.820 279 A CB 1.037 20.043 19.000 0.010 0.000 1.218 279 A HN 0.515 nan 8.150 nan 0.000 0.482 280 P HA 0.133 nan 4.420 nan 0.000 0.257 280 P C 0.998 178.329 177.300 0.051 0.000 1.325 280 P CA 0.735 63.864 63.100 0.049 0.000 0.850 280 P CB 0.435 32.158 31.700 0.039 0.000 1.324 281 A N 1.161 124.022 122.820 0.069 0.000 1.940 281 A HA 0.093 4.415 4.320 0.002 0.000 0.219 281 A C 1.934 179.551 177.584 0.056 0.000 1.176 281 A CA 1.866 53.934 52.037 0.052 0.000 0.631 281 A CB -1.739 17.290 19.000 0.047 0.000 0.814 281 A HN 0.322 nan 8.150 nan 0.000 0.446 282 G N -2.474 106.375 108.800 0.082 0.000 2.136 282 G HA2 -0.150 3.811 3.960 0.002 0.000 0.242 282 G HA3 -0.150 3.811 3.960 0.002 0.000 0.242 282 G C 0.084 175.035 174.900 0.086 0.000 0.989 282 G CA 0.144 45.285 45.100 0.069 0.000 0.682 282 G HN 0.963 nan 8.290 nan 0.000 0.522 283 V N 0.973 120.971 119.914 0.140 0.000 2.465 283 V HA 0.691 4.812 4.120 0.002 0.000 0.279 283 V C 0.566 176.810 176.094 0.250 0.000 1.045 283 V CA 0.208 62.605 62.300 0.161 0.000 0.938 283 V CB 1.689 33.579 31.823 0.111 0.000 0.986 283 V HN 0.308 nan 8.190 nan 0.000 0.467 284 T N 3.788 118.442 114.554 0.167 0.000 2.848 284 T HA 0.759 5.110 4.350 0.002 0.000 0.285 284 T C -0.139 174.646 174.700 0.141 0.000 0.995 284 T CA -0.508 61.676 62.100 0.141 0.000 0.970 284 T CB 1.706 70.616 68.868 0.070 0.000 0.976 284 T HN 0.984 nan 8.240 nan 0.000 0.441 285 T N 0.132 114.781 114.554 0.159 0.000 2.739 285 T HA 0.558 4.909 4.350 0.002 0.000 0.303 285 T C -1.391 173.379 174.700 0.117 0.000 1.389 285 T CA -1.204 60.981 62.100 0.142 0.000 1.001 285 T CB 1.368 70.349 68.868 0.187 0.000 1.436 285 T HN 0.444 nan 8.240 nan 0.000 0.500 286 E N 0.378 120.638 120.200 0.100 0.000 2.266 286 E HA 0.541 4.892 4.350 0.002 0.000 0.277 286 E C -0.719 175.951 176.600 0.116 0.000 1.018 286 E CA -1.020 55.428 56.400 0.079 0.000 0.840 286 E CB 1.763 31.496 29.700 0.056 0.000 1.082 286 E HN 0.398 nan 8.360 nan 0.000 0.395 287 V N 4.533 124.506 119.914 0.098 0.000 2.387 287 V HA -0.012 4.109 4.120 0.002 0.000 0.260 287 V C 1.054 177.212 176.094 0.106 0.000 1.054 287 V CA 0.182 62.568 62.300 0.143 0.000 0.967 287 V CB 0.348 32.206 31.823 0.058 0.000 1.036 287 V HN 0.672 nan 8.190 nan 0.000 0.481 288 K N 2.934 123.408 120.400 0.122 0.000 1.985 288 K HA -0.029 4.293 4.320 0.002 0.000 0.210 288 K C 0.792 177.437 176.600 0.074 0.000 1.047 288 K CA 1.502 57.838 56.287 0.082 0.000 0.932 288 K CB 0.029 32.574 32.500 0.074 0.000 0.716 288 K HN 0.778 nan 8.250 nan 0.000 0.439 289 S N -0.947 114.812 115.700 0.099 0.000 2.596 289 S HA 0.530 5.001 4.470 0.002 0.000 0.270 289 S C -1.003 173.670 174.600 0.122 0.000 1.155 289 S CA -1.168 57.082 58.200 0.083 0.000 0.827 289 S CB 2.191 65.428 63.200 0.062 0.000 1.130 289 S HN -0.140 nan 8.310 nan 0.000 0.467 290 V N 1.295 121.262 119.914 0.089 0.000 2.588 290 V HA 0.633 4.755 4.120 0.002 0.000 0.304 290 V C -0.683 175.455 176.094 0.074 0.000 1.042 290 V CA -0.413 61.949 62.300 0.103 0.000 0.877 290 V CB 1.584 33.433 31.823 0.043 0.000 0.996 290 V HN 0.985 nan 8.190 nan 0.000 0.425 291 E N 3.896 124.146 120.200 0.083 0.000 2.317 291 E HA 0.680 5.032 4.350 0.002 0.000 0.270 291 E C -1.096 175.527 176.600 0.039 0.000 0.885 291 E CA -0.786 55.644 56.400 0.051 0.000 0.760 291 E CB 3.008 32.728 29.700 0.034 0.000 1.227 291 E HN 0.630 nan 8.360 nan 0.000 0.434 292 M N 3.579 123.197 119.600 0.031 0.000 2.183 292 M HA 0.265 4.747 4.480 0.002 0.000 0.277 292 M C -0.707 175.627 176.300 0.056 0.000 0.995 292 M CA -0.105 55.208 55.300 0.022 0.000 0.969 292 M CB 0.773 33.396 32.600 0.038 0.000 1.659 292 M HN 0.763 nan 8.290 nan 0.000 0.462 293 H N 1.730 120.717 119.070 -0.139 0.000 1.452 293 H HA -0.225 4.332 4.556 0.002 0.000 0.090 293 H C -0.341 174.793 175.328 -0.323 0.000 0.629 293 H CA 2.190 58.058 56.048 -0.301 0.000 1.901 293 H CB -0.493 29.125 29.762 -0.240 0.000 2.257 293 H HN 0.868 nan 8.280 nan 0.000 0.961 294 H N 2.215 121.404 119.070 0.198 0.000 2.524 294 H HA 0.267 4.824 4.556 0.002 0.000 0.280 294 H C 0.105 175.459 175.328 0.044 0.000 1.018 294 H CA 0.481 56.576 56.048 0.079 0.000 1.165 294 H CB 0.540 30.324 29.762 0.037 0.000 1.411 294 H HN 0.255 nan 8.280 nan 0.000 0.569 295 E N 1.184 121.459 120.200 0.124 0.000 2.277 295 E HA 0.261 4.612 4.350 0.002 0.000 0.266 295 E C -0.518 176.115 176.600 0.056 0.000 0.901 295 E CA -0.776 55.673 56.400 0.081 0.000 0.782 295 E CB 1.873 31.613 29.700 0.066 0.000 1.228 295 E HN 0.209 nan 8.360 nan 0.000 0.424 296 Q N 2.133 121.959 119.800 0.044 0.000 2.490 296 Q HA 0.273 4.615 4.340 0.002 0.000 0.226 296 Q C -0.315 175.703 176.000 0.030 0.000 1.132 296 Q CA -0.190 55.635 55.803 0.036 0.000 0.928 296 Q CB 0.269 29.027 28.738 0.032 0.000 1.299 296 Q HN 0.261 nan 8.270 nan 0.000 0.528 297 L N 1.318 122.558 121.223 0.030 0.000 2.483 297 L HA -0.055 4.286 4.340 0.002 0.000 0.275 297 L C 1.385 178.263 176.870 0.012 0.000 1.220 297 L CA 0.122 54.974 54.840 0.020 0.000 0.833 297 L CB 0.375 42.444 42.059 0.016 0.000 1.102 297 L HN 0.592 nan 8.230 nan 0.000 0.490 298 E N 0.428 120.631 120.200 0.005 0.000 2.415 298 E HA 0.018 4.369 4.350 0.002 0.000 0.197 298 E C -0.608 175.986 176.600 -0.011 0.000 1.007 298 E CA 0.272 56.672 56.400 -0.001 0.000 0.890 298 E CB 0.570 30.269 29.700 -0.001 0.000 0.891 298 E HN 0.611 nan 8.360 nan 0.000 0.496 299 Q N -2.140 117.652 119.800 -0.014 0.000 2.503 299 Q HA 0.520 4.862 4.340 0.002 0.000 0.268 299 Q C -0.661 175.321 176.000 -0.030 0.000 0.982 299 Q CA -0.787 54.999 55.803 -0.029 0.000 0.907 299 Q CB 0.727 29.448 28.738 -0.028 0.000 1.467 299 Q HN 0.046 nan 8.270 nan 0.000 0.394 300 G N 1.152 109.921 108.800 -0.051 0.000 2.368 300 G HA2 0.595 4.557 3.960 0.002 0.000 0.320 300 G HA3 0.595 4.557 3.960 0.002 0.000 0.320 300 G C -0.171 174.699 174.900 -0.050 0.000 1.158 300 G CA -0.338 44.734 45.100 -0.048 0.000 0.912 300 G HN 0.864 nan 8.290 nan 0.000 0.456 301 V N 0.453 120.348 119.914 -0.032 0.000 2.994 301 V HA 0.746 4.867 4.120 0.002 0.000 0.318 301 V C -2.600 173.480 176.094 -0.023 0.000 1.085 301 V CA -3.177 59.106 62.300 -0.028 0.000 0.998 301 V CB 1.963 33.776 31.823 -0.017 0.000 1.063 301 V HN 0.460 nan 8.190 nan 0.000 0.447 302 P HA 0.271 nan 4.420 nan 0.000 0.258 302 P C 0.897 178.196 177.300 -0.001 0.000 1.172 302 P CA 2.075 65.168 63.100 -0.011 0.000 0.762 302 P CB 0.319 32.014 31.700 -0.009 0.000 0.764 303 G N 2.611 111.411 108.800 0.001 0.000 2.278 303 G HA2 -0.161 3.800 3.960 0.002 0.000 0.210 303 G HA3 -0.161 3.800 3.960 0.002 0.000 0.210 303 G C -0.236 174.665 174.900 0.002 0.000 1.000 303 G CA -0.489 44.614 45.100 0.007 0.000 0.635 303 G HN 0.482 nan 8.290 nan 0.000 0.495 304 D N 1.215 121.613 120.400 -0.002 0.000 2.348 304 D HA 0.395 5.037 4.640 0.002 0.000 0.253 304 D C 0.050 176.355 176.300 0.007 0.000 1.161 304 D CA -0.008 53.993 54.000 0.001 0.000 0.876 304 D CB 0.942 41.741 40.800 -0.002 0.000 1.160 304 D HN 0.229 nan 8.370 nan 0.000 0.459 305 N N 1.245 119.950 118.700 0.009 0.000 2.420 305 N HA 0.304 5.046 4.740 0.002 0.000 0.249 305 N C -1.101 174.425 175.510 0.026 0.000 1.033 305 N CA -0.296 52.765 53.050 0.018 0.000 0.944 305 N CB 0.884 39.372 38.487 0.002 0.000 1.113 305 N HN 0.112 nan 8.380 nan 0.000 0.502 306 V N 1.971 121.925 119.914 0.067 0.000 2.960 306 V HA 0.900 5.021 4.120 0.002 0.000 0.315 306 V C 0.031 176.243 176.094 0.197 0.000 1.087 306 V CA -0.569 61.792 62.300 0.101 0.000 0.982 306 V CB 1.789 33.666 31.823 0.090 0.000 1.039 306 V HN 0.601 nan 8.190 nan 0.000 0.437 307 G N 3.877 112.780 108.800 0.172 0.000 2.416 307 G HA2 0.747 4.708 3.960 0.002 0.000 0.329 307 G HA3 0.747 4.708 3.960 0.002 0.000 0.329 307 G C -1.361 173.706 174.900 0.278 0.000 1.173 307 G CA -0.493 44.707 45.100 0.165 0.000 0.929 307 G HN 1.057 nan 8.290 nan 0.000 0.475 308 F N -0.320 119.663 119.950 0.054 0.000 2.591 308 F HA 0.547 5.075 4.527 0.001 0.000 0.309 308 F C -0.821 175.020 175.800 0.069 0.000 1.098 308 F CA -1.865 56.167 58.000 0.053 0.000 0.937 308 F CB 1.557 40.589 39.000 0.053 0.000 1.250 308 F HN 0.453 nan 8.300 nan 0.000 0.447 309 N N 2.128 120.912 118.700 0.141 0.000 2.434 309 N HA 0.623 5.365 4.740 0.002 0.000 0.272 309 N C -1.327 174.258 175.510 0.124 0.000 1.040 309 N CA -0.579 52.505 53.050 0.057 0.000 0.956 309 N CB 1.607 40.125 38.487 0.052 0.000 1.108 309 N HN 0.742 nan 8.380 nan 0.000 0.481 310 V N 0.476 120.435 119.914 0.074 0.000 2.823 310 V HA 0.637 4.759 4.120 0.002 0.000 0.312 310 V C -0.646 175.485 176.094 0.062 0.000 1.072 310 V CA -0.985 61.392 62.300 0.129 0.000 0.937 310 V CB 1.829 33.781 31.823 0.215 0.000 1.013 310 V HN 0.506 nan 8.190 nan 0.000 0.430 311 K N 1.307 121.748 120.400 0.068 0.000 2.185 311 K HA 0.548 4.869 4.320 0.002 0.000 0.240 311 K C 0.232 176.850 176.600 0.031 0.000 0.983 311 K CA -0.419 55.890 56.287 0.038 0.000 0.873 311 K CB 1.054 33.575 32.500 0.036 0.000 1.118 311 K HN 1.015 nan 8.250 nan 0.000 0.441 312 N N -0.676 118.032 118.700 0.013 0.000 2.754 312 N HA -0.172 4.569 4.740 0.002 0.000 0.248 312 N C -1.286 174.221 175.510 -0.005 0.000 1.093 312 N CA 0.039 53.094 53.050 0.007 0.000 0.699 312 N CB -0.703 37.795 38.487 0.018 0.000 1.016 312 N HN 0.077 nan 8.380 nan 0.000 0.552 313 V N 0.597 120.495 119.914 -0.027 0.000 2.777 313 V HA 0.384 4.506 4.120 0.002 0.000 0.306 313 V C 0.039 176.084 176.094 -0.081 0.000 1.112 313 V CA -0.787 61.475 62.300 -0.064 0.000 0.917 313 V CB 2.040 33.800 31.823 -0.105 0.000 1.018 313 V HN 0.285 nan 8.190 nan 0.000 0.426 314 S N 2.546 118.195 115.700 -0.084 0.000 2.554 314 S HA 0.374 4.845 4.470 0.002 0.000 0.278 314 S C 1.173 175.705 174.600 -0.113 0.000 1.242 314 S CA -0.094 58.057 58.200 -0.081 0.000 1.051 314 S CB 1.560 64.722 63.200 -0.062 0.000 0.986 314 S HN 1.443 nan 8.310 nan 0.000 0.502 315 V N 0.016 119.868 119.914 -0.104 0.000 3.140 315 V HA -0.072 4.049 4.120 0.002 0.000 0.269 315 V C 1.702 177.720 176.094 -0.127 0.000 1.149 315 V CA 1.853 64.077 62.300 -0.127 0.000 1.162 315 V CB -1.319 30.444 31.823 -0.101 0.000 0.756 315 V HN 0.980 nan 8.190 nan 0.000 0.523 316 K N -0.036 120.301 120.400 -0.105 0.000 2.361 316 K HA 0.131 4.453 4.320 0.002 0.000 0.194 316 K C 1.894 178.436 176.600 -0.096 0.000 1.032 316 K CA 0.406 56.639 56.287 -0.091 0.000 1.048 316 K CB 0.153 32.612 32.500 -0.067 0.000 0.842 316 K HN 0.599 nan 8.250 nan 0.000 0.526 317 E N 0.586 120.716 120.200 -0.116 0.000 2.371 317 E HA 0.022 4.374 4.350 0.002 0.000 0.194 317 E C 0.317 176.824 176.600 -0.156 0.000 1.012 317 E CA 0.456 56.786 56.400 -0.117 0.000 0.860 317 E CB 0.196 29.828 29.700 -0.115 0.000 0.811 317 E HN 0.384 nan 8.360 nan 0.000 0.502 318 I N -1.579 118.863 120.570 -0.212 0.000 2.730 318 I HA 0.549 4.720 4.170 0.002 0.000 0.298 318 I C -0.679 175.330 176.117 -0.180 0.000 1.089 318 I CA -1.232 59.917 61.300 -0.252 0.000 1.041 318 I CB 2.100 39.774 38.000 -0.544 0.000 1.235 318 I HN -0.232 nan 8.210 nan 0.000 0.423 319 R N 2.770 123.203 120.500 -0.113 0.000 2.766 319 R HA 0.482 4.823 4.340 0.002 0.000 0.270 319 R C -1.027 175.251 176.300 -0.037 0.000 1.035 319 R CA -1.119 54.929 56.100 -0.088 0.000 0.911 319 R CB 1.159 31.414 30.300 -0.075 0.000 1.243 319 R HN 0.796 nan 8.270 nan 0.000 0.460 320 R N -0.034 120.441 120.500 -0.043 0.000 2.566 320 R HA 0.072 4.413 4.340 0.002 0.000 0.273 320 R C 0.657 176.976 176.300 0.031 0.000 0.981 320 R CA 2.477 58.573 56.100 -0.007 0.000 1.091 320 R CB -0.159 30.122 30.300 -0.032 0.000 0.924 320 R HN 0.938 nan 8.270 nan 0.000 0.411 321 G N 2.735 111.584 108.800 0.082 0.000 2.284 321 G HA2 -0.297 3.664 3.960 0.002 0.000 0.230 321 G HA3 -0.297 3.664 3.960 0.002 0.000 0.230 321 G C 0.021 175.028 174.900 0.178 0.000 1.021 321 G CA 0.166 45.338 45.100 0.120 0.000 0.619 321 G HN 0.710 nan 8.290 nan 0.000 0.510 322 N N -0.154 118.622 118.700 0.127 0.000 2.415 322 N HA 0.428 5.170 4.740 0.002 0.000 0.248 322 N C -0.454 175.139 175.510 0.138 0.000 1.271 322 N CA 0.336 53.469 53.050 0.138 0.000 0.913 322 N CB 1.343 39.916 38.487 0.143 0.000 1.129 322 N HN 0.131 nan 8.380 nan 0.000 0.444 323 V N 1.034 121.000 119.914 0.086 0.000 2.540 323 V HA 0.240 4.362 4.120 0.002 0.000 0.302 323 V C -0.220 175.848 176.094 -0.043 0.000 1.035 323 V CA -0.826 61.454 62.300 -0.034 0.000 0.873 323 V CB 1.475 33.190 31.823 -0.181 0.000 0.992 323 V HN 0.779 nan 8.190 nan 0.000 0.428 324 C N 4.448 123.683 119.300 -0.108 0.000 2.341 324 C HA 0.965 5.426 4.460 0.002 0.000 0.338 324 C C 0.679 175.480 174.990 -0.315 0.000 1.257 324 C CA 0.504 59.314 59.018 -0.346 0.000 1.883 324 C CB -0.223 27.301 27.740 -0.360 0.000 2.334 324 C HN 1.146 nan 8.230 nan 0.000 0.524 325 G N 3.703 112.300 108.800 -0.338 0.000 2.721 325 G HA2 0.373 4.335 3.960 0.002 0.000 0.296 325 G HA3 0.373 4.335 3.960 0.002 0.000 0.296 325 G C -1.703 173.062 174.900 -0.225 0.000 1.383 325 G CA -0.216 44.729 45.100 -0.257 0.000 0.788 325 G HN 0.739 nan 8.290 nan 0.000 0.500 326 D N 0.144 120.448 120.400 -0.161 0.000 2.389 326 D HA 0.367 5.008 4.640 0.002 0.000 0.247 326 D C 1.492 177.734 176.300 -0.097 0.000 1.128 326 D CA 0.361 54.288 54.000 -0.121 0.000 0.884 326 D CB 1.814 42.563 40.800 -0.084 0.000 1.194 326 D HN 0.391 nan 8.370 nan 0.000 0.441 327 A N 4.771 127.543 122.820 -0.080 0.000 2.015 327 A HA -0.134 4.188 4.320 0.002 0.000 0.219 327 A C 1.733 179.297 177.584 -0.034 0.000 1.163 327 A CA 1.177 53.183 52.037 -0.052 0.000 0.646 327 A CB 0.072 19.053 19.000 -0.033 0.000 0.806 327 A HN 0.465 nan 8.150 nan 0.000 0.448 328 K N -0.988 119.393 120.400 -0.032 0.000 2.399 328 K HA 0.111 4.432 4.320 0.002 0.000 0.196 328 K C 0.137 176.726 176.600 -0.018 0.000 1.103 328 K CA 0.031 56.306 56.287 -0.020 0.000 0.986 328 K CB -0.128 32.362 32.500 -0.016 0.000 0.952 328 K HN 0.536 nan 8.250 nan 0.000 0.541 329 N N 2.766 121.452 118.700 -0.023 0.000 2.645 329 N HA -0.018 4.724 4.740 0.002 0.000 0.233 329 N C -1.042 174.466 175.510 -0.003 0.000 1.058 329 N CA 0.055 53.098 53.050 -0.012 0.000 0.942 329 N CB 0.238 38.716 38.487 -0.015 0.000 1.210 329 N HN -0.040 nan 8.380 nan 0.000 0.512 330 D N 2.468 122.873 120.400 0.008 0.000 2.802 330 D HA -0.129 4.513 4.640 0.002 0.000 0.229 330 D C -2.229 174.063 176.300 -0.015 0.000 1.203 330 D CA -0.092 53.921 54.000 0.022 0.000 0.712 330 D CB 0.063 40.911 40.800 0.080 0.000 0.973 330 D HN 0.396 nan 8.370 nan 0.000 0.407 331 P HA 0.169 nan 4.420 nan 0.000 0.269 331 P C -2.402 174.849 177.300 -0.082 0.000 1.209 331 P CA -0.932 62.127 63.100 -0.068 0.000 0.776 331 P CB 0.345 32.016 31.700 -0.048 0.000 0.876 332 P HA 0.209 nan 4.420 nan 0.000 0.272 332 P C -0.543 176.717 177.300 -0.066 0.000 1.223 332 P CA 0.164 63.184 63.100 -0.133 0.000 0.784 332 P CB 0.996 32.589 31.700 -0.179 0.000 0.923 333 K N 0.399 120.770 120.400 -0.049 0.000 2.509 333 K HA 0.599 4.920 4.320 0.002 0.000 0.266 333 K C 0.209 176.809 176.600 0.000 0.000 0.987 333 K CA -0.934 55.345 56.287 -0.012 0.000 0.868 333 K CB 1.957 34.456 32.500 -0.001 0.000 1.421 333 K HN 0.504 nan 8.250 nan 0.000 0.444 334 G N 0.131 108.942 108.800 0.018 0.000 2.599 334 G HA2 0.400 4.361 3.960 0.002 0.000 0.264 334 G HA3 0.400 4.361 3.960 0.002 0.000 0.264 334 G C -0.074 174.851 174.900 0.040 0.000 1.200 334 G CA -0.487 44.631 45.100 0.030 0.000 0.896 334 G HN 0.750 nan 8.290 nan 0.000 0.536 335 C N -1.180 118.157 119.300 0.062 0.000 2.562 335 C HA 0.849 5.310 4.460 0.002 0.000 0.332 335 C C 1.429 176.467 174.990 0.081 0.000 1.201 335 C CA -0.038 59.031 59.018 0.085 0.000 1.803 335 C CB 1.392 29.217 27.740 0.142 0.000 2.328 335 C HN 0.977 nan 8.230 nan 0.000 0.500 336 A N 1.639 124.501 122.820 0.071 0.000 1.984 336 A HA 0.530 4.851 4.320 0.002 0.000 0.214 336 A C 1.066 178.675 177.584 0.042 0.000 1.173 336 A CA 1.213 53.278 52.037 0.047 0.000 0.673 336 A CB -0.526 18.495 19.000 0.035 0.000 0.830 336 A HN 2.006 nan 8.150 nan 0.000 0.453 337 S N -2.275 113.468 115.700 0.071 0.000 2.655 337 S HA 0.660 5.131 4.470 0.002 0.000 0.266 337 S C -1.012 173.683 174.600 0.158 0.000 1.149 337 S CA -0.304 57.910 58.200 0.024 0.000 0.818 337 S CB 0.609 63.787 63.200 -0.037 0.000 1.130 337 S HN 1.407 nan 8.310 nan 0.000 0.476 338 F N -0.841 119.145 119.950 0.059 0.000 2.665 338 F HA 0.779 5.307 4.527 0.002 0.000 0.308 338 F C -1.665 174.213 175.800 0.129 0.000 1.112 338 F CA -0.972 57.066 58.000 0.064 0.000 0.972 338 F CB 0.741 39.751 39.000 0.016 0.000 1.295 338 F HN 0.531 nan 8.300 nan 0.000 0.440 339 N N 1.701 120.603 118.700 0.338 0.000 2.430 339 N HA 0.812 5.553 4.740 0.002 0.000 0.292 339 N C -1.138 174.598 175.510 0.377 0.000 1.051 339 N CA -0.496 52.716 53.050 0.270 0.000 0.917 339 N CB 2.003 40.579 38.487 0.147 0.000 1.164 339 N HN 1.059 nan 8.380 nan 0.000 0.484 340 A N 0.675 123.738 122.820 0.404 0.000 2.515 340 A HA 0.626 4.947 4.320 0.002 0.000 0.298 340 A C -0.564 177.164 177.584 0.239 0.000 1.059 340 A CA -0.656 51.596 52.037 0.358 0.000 0.698 340 A CB 0.975 20.306 19.000 0.552 0.000 1.289 340 A HN 0.422 nan 8.150 nan 0.000 0.404 341 T N 1.611 116.228 114.554 0.104 0.000 2.761 341 T HA 0.475 4.826 4.350 0.002 0.000 0.296 341 T C -0.248 174.460 174.700 0.013 0.000 0.934 341 T CA 0.089 62.218 62.100 0.047 0.000 1.091 341 T CB 0.360 69.223 68.868 -0.010 0.000 0.896 341 T HN 0.492 nan 8.240 nan 0.000 0.515 342 V N 5.353 125.313 119.914 0.076 0.000 2.459 342 V HA 0.469 4.590 4.120 0.002 0.000 0.295 342 V C -0.318 175.813 176.094 0.061 0.000 1.029 342 V CA -0.869 61.479 62.300 0.081 0.000 0.874 342 V CB 1.552 33.537 31.823 0.270 0.000 0.985 342 V HN 0.698 nan 8.190 nan 0.000 0.438 343 I N 5.112 125.691 120.570 0.015 0.000 2.330 343 I HA 0.328 4.499 4.170 0.002 0.000 0.289 343 I C 0.029 176.185 176.117 0.065 0.000 1.001 343 I CA -0.148 61.169 61.300 0.030 0.000 1.193 343 I CB 1.755 39.752 38.000 -0.004 0.000 1.345 343 I HN 0.311 nan 8.210 nan 0.000 0.461 344 V N 7.256 127.230 119.914 0.099 0.000 2.470 344 V HA 0.246 4.367 4.120 0.002 0.000 0.276 344 V C 0.623 176.792 176.094 0.125 0.000 1.040 344 V CA -0.454 61.924 62.300 0.130 0.000 1.008 344 V CB 0.306 32.235 31.823 0.176 0.000 0.990 344 V HN 0.473 nan 8.190 nan 0.000 0.477 345 L N 3.463 124.757 121.223 0.119 0.000 2.469 345 L HA 0.402 4.743 4.340 0.002 0.000 0.253 345 L C 0.525 177.517 176.870 0.204 0.000 1.143 345 L CA -0.813 54.102 54.840 0.124 0.000 0.804 345 L CB 0.418 42.532 42.059 0.092 0.000 1.214 345 L HN 0.531 nan 8.230 nan 0.000 0.476 346 N N 1.182 119.972 118.700 0.150 0.000 2.427 346 N HA 0.102 4.843 4.740 0.002 0.000 0.269 346 N C -0.817 174.812 175.510 0.198 0.000 1.235 346 N CA 0.271 53.405 53.050 0.139 0.000 0.934 346 N CB -0.128 38.409 38.487 0.083 0.000 1.121 346 N HN 0.471 nan 8.380 nan 0.000 0.480 347 H N 0.791 119.881 119.070 0.032 0.000 3.085 347 H HA 0.380 4.938 4.556 0.002 0.000 0.356 347 H C -3.262 172.072 175.328 0.011 0.000 1.178 347 H CA -1.850 54.215 56.048 0.028 0.000 1.214 347 H CB 0.919 30.705 29.762 0.041 0.000 1.881 347 H HN 0.242 nan 8.280 nan 0.000 0.538 348 P HA 0.402 nan 4.420 nan 0.000 0.271 348 P C 0.428 177.532 177.300 -0.328 0.000 1.233 348 P CA 1.052 64.017 63.100 -0.224 0.000 0.764 348 P CB 0.821 32.472 31.700 -0.081 0.000 0.825 349 G N 2.621 111.211 108.800 -0.351 0.000 2.343 349 G HA2 0.035 3.996 3.960 0.002 0.000 0.465 349 G HA3 0.035 3.996 3.960 0.002 0.000 0.465 349 G C -1.952 172.788 174.900 -0.267 0.000 1.282 349 G CA -0.851 44.082 45.100 -0.278 0.000 0.996 349 G HN 0.549 nan 8.290 nan 0.000 0.521 350 Q N -0.893 118.795 119.800 -0.187 0.000 2.372 350 Q HA 0.675 5.016 4.340 0.002 0.000 0.273 350 Q C -0.689 175.221 176.000 -0.151 0.000 1.078 350 Q CA -0.812 54.928 55.803 -0.104 0.000 0.806 350 Q CB 2.882 31.487 28.738 -0.222 0.000 1.332 350 Q HN 0.539 nan 8.270 nan 0.000 0.435 351 I N 1.356 121.863 120.570 -0.105 0.000 2.336 351 I HA 0.359 4.531 4.170 0.002 0.000 0.292 351 I C -0.301 175.736 176.117 -0.133 0.000 0.991 351 I CA -0.137 60.956 61.300 -0.345 0.000 1.227 351 I CB 1.684 39.423 38.000 -0.436 0.000 1.366 351 I HN 0.492 nan 8.210 nan 0.000 0.466 352 S N 3.632 119.236 115.700 -0.161 0.000 2.677 352 S HA 0.720 5.191 4.470 0.002 0.000 0.304 352 S C -0.147 174.462 174.600 0.014 0.000 1.108 352 S CA -0.771 57.423 58.200 -0.011 0.000 0.944 352 S CB 1.879 65.081 63.200 0.002 0.000 1.127 352 S HN 0.707 nan 8.310 nan 0.000 0.511 353 A N 0.152 123.009 122.820 0.062 0.000 2.531 353 A HA 0.517 4.838 4.320 0.002 0.000 0.236 353 A C 1.445 179.074 177.584 0.076 0.000 1.062 353 A CA 0.628 52.715 52.037 0.083 0.000 0.760 353 A CB -1.057 17.985 19.000 0.069 0.000 0.995 353 A HN 1.892 nan 8.150 nan 0.000 0.501 354 G N -0.246 108.611 108.800 0.094 0.000 2.259 354 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 354 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 354 G C 0.252 175.222 174.900 0.116 0.000 1.001 354 G CA 0.296 45.444 45.100 0.080 0.000 0.627 354 G HN 1.575 nan 8.290 nan 0.000 0.501 355 Y N 2.311 122.581 120.300 -0.051 0.000 2.805 355 Y HA 0.426 4.978 4.550 0.002 0.000 0.331 355 Y C 0.783 176.697 175.900 0.023 0.000 1.241 355 Y CA 0.448 58.473 58.100 -0.124 0.000 1.546 355 Y CB 1.003 39.198 38.460 -0.441 0.000 1.248 355 Y HN 0.253 nan 8.280 nan 0.000 0.559 356 S N 8.461 124.008 115.700 -0.255 0.000 2.204 356 S HA 0.375 4.847 4.470 0.002 0.000 0.178 356 S C -2.711 171.722 174.600 -0.279 0.000 1.493 356 S CA -1.193 56.906 58.200 -0.168 0.000 1.266 356 S CB -0.290 62.876 63.200 -0.057 0.000 1.232 356 S HN 0.637 nan 8.310 nan 0.000 0.406 357 P HA 0.337 nan 4.420 nan 0.000 0.279 357 P C -0.385 176.834 177.300 -0.135 0.000 1.276 357 P CA -0.472 62.432 63.100 -0.327 0.000 0.801 357 P CB 0.795 32.228 31.700 -0.444 0.000 1.127 358 V N 1.158 120.995 119.914 -0.128 0.000 2.583 358 V HA 0.101 4.222 4.120 0.002 0.000 0.287 358 V C 0.576 176.591 176.094 -0.131 0.000 1.051 358 V CA -0.021 62.167 62.300 -0.188 0.000 1.010 358 V CB 0.433 32.071 31.823 -0.307 0.000 0.988 358 V HN 0.332 nan 8.190 nan 0.000 0.478 359 L N 4.517 125.641 121.223 -0.166 0.000 2.334 359 L HA 0.561 4.902 4.340 0.002 0.000 0.276 359 L C -0.163 176.627 176.870 -0.133 0.000 1.014 359 L CA 0.003 54.772 54.840 -0.117 0.000 0.815 359 L CB 1.808 43.711 42.059 -0.260 0.000 1.268 359 L HN 0.553 nan 8.230 nan 0.000 0.428 360 D N 1.736 122.121 120.400 -0.024 0.000 2.381 360 D HA 0.304 4.945 4.640 0.002 0.000 0.235 360 D C -1.224 175.065 176.300 -0.019 0.000 1.068 360 D CA -0.029 53.968 54.000 -0.005 0.000 0.832 360 D CB 1.885 42.728 40.800 0.072 0.000 1.101 360 D HN 0.352 nan 8.370 nan 0.000 0.515 361 C N 5.392 124.604 119.300 -0.147 0.000 2.397 361 C HA 0.285 4.746 4.460 0.002 0.000 0.325 361 C C 0.979 175.730 174.990 -0.398 0.000 1.201 361 C CA -0.278 58.628 59.018 -0.186 0.000 1.377 361 C CB -0.524 27.054 27.740 -0.269 0.000 2.038 361 C HN 0.963 nan 8.230 nan 0.000 0.457 362 H N 2.299 121.376 119.070 0.012 0.000 1.452 362 H HA -0.312 4.246 4.556 0.003 0.000 0.090 362 H C 0.792 176.129 175.328 0.015 0.000 0.988 362 H CA 2.070 58.124 56.048 0.010 0.000 1.901 362 H CB -1.817 27.943 29.762 -0.003 0.000 2.257 362 H HN 0.635 nan 8.280 nan 0.000 0.961 363 T N -0.475 114.187 114.554 0.180 0.000 3.122 363 T HA 0.709 5.061 4.350 0.002 0.000 0.250 363 T C 0.800 175.477 174.700 -0.039 0.000 1.067 363 T CA 0.236 62.386 62.100 0.084 0.000 0.966 363 T CB -0.103 68.859 68.868 0.156 0.000 1.002 363 T HN 0.835 nan 8.240 nan 0.000 0.542 364 A N 1.535 124.168 122.820 -0.312 0.000 2.327 364 A HA 0.509 4.830 4.320 0.002 0.000 0.283 364 A C -0.267 177.265 177.584 -0.085 0.000 1.127 364 A CA -0.635 51.270 52.037 -0.220 0.000 0.810 364 A CB 0.238 19.009 19.000 -0.382 0.000 1.066 364 A HN 0.652 nan 8.150 nan 0.000 0.492 365 H N 2.823 121.823 119.070 -0.117 0.000 2.761 365 H HA 0.541 5.098 4.556 0.002 0.000 0.263 365 H C -1.790 173.499 175.328 -0.064 0.000 1.292 365 H CA -0.180 55.819 56.048 -0.080 0.000 1.540 365 H CB 0.206 29.936 29.762 -0.053 0.000 1.569 365 H HN 0.573 nan 8.280 nan 0.000 0.510 366 I N 2.780 123.226 120.570 -0.207 0.000 2.619 366 I HA 0.359 4.530 4.170 0.002 0.000 0.292 366 I C 0.062 176.078 176.117 -0.168 0.000 1.100 366 I CA -0.984 60.223 61.300 -0.154 0.000 1.043 366 I CB 2.078 40.029 38.000 -0.082 0.000 1.239 366 I HN 0.510 nan 8.210 nan 0.000 0.420 367 A N 4.717 127.458 122.820 -0.132 0.000 2.450 367 A HA 0.501 4.822 4.320 0.002 0.000 0.255 367 A C -0.533 177.019 177.584 -0.053 0.000 1.096 367 A CA 0.013 51.989 52.037 -0.102 0.000 0.778 367 A CB -0.099 18.851 19.000 -0.084 0.000 1.031 367 A HN 0.788 nan 8.150 nan 0.000 0.494 368 C N 2.275 121.565 119.300 -0.017 0.000 2.498 368 C HA 0.624 5.085 4.460 0.002 0.000 0.316 368 C C 0.528 175.577 174.990 0.099 0.000 1.209 368 C CA -0.715 58.324 59.018 0.035 0.000 1.518 368 C CB 1.211 28.980 27.740 0.048 0.000 2.147 368 C HN 1.027 nan 8.230 nan 0.000 0.483 369 R N 1.464 121.987 120.500 0.039 0.000 2.390 369 R HA 0.357 4.698 4.340 0.002 0.000 0.291 369 R C -1.095 175.181 176.300 -0.041 0.000 1.070 369 R CA -0.296 55.834 56.100 0.050 0.000 1.014 369 R CB 0.322 30.624 30.300 0.004 0.000 1.007 369 R HN 0.604 nan 8.270 nan 0.000 0.466 370 F N 4.340 124.144 119.950 -0.243 0.000 2.651 370 F HA 0.033 4.561 4.527 0.002 0.000 0.347 370 F C 1.145 176.780 175.800 -0.276 0.000 1.284 370 F CA -0.116 57.613 58.000 -0.452 0.000 1.175 370 F CB 0.276 39.159 39.000 -0.195 0.000 1.542 370 F HN 0.735 nan 8.300 nan 0.000 0.661 371 D N 1.384 121.665 120.400 -0.198 0.000 2.117 371 D HA -0.145 4.497 4.640 0.002 0.000 0.197 371 D C 0.377 176.645 176.300 -0.055 0.000 0.987 371 D CA 1.429 55.369 54.000 -0.100 0.000 0.829 371 D CB 0.345 41.071 40.800 -0.124 0.000 0.961 371 D HN 0.542 nan 8.370 nan 0.000 0.460 372 E N -0.849 119.294 120.200 -0.095 0.000 2.321 372 E HA 0.246 4.597 4.350 0.002 0.000 0.281 372 E C -1.243 175.319 176.600 -0.063 0.000 0.910 372 E CA -0.536 55.848 56.400 -0.026 0.000 0.770 372 E CB 1.218 30.918 29.700 0.001 0.000 1.225 372 E HN -0.016 nan 8.360 nan 0.000 0.417 373 L N 6.535 127.751 121.223 -0.012 0.000 2.328 373 L HA 0.249 4.590 4.340 0.002 0.000 0.280 373 L C 1.291 178.048 176.870 -0.188 0.000 1.111 373 L CA -0.170 54.644 54.840 -0.044 0.000 0.909 373 L CB 0.140 42.210 42.059 0.019 0.000 1.277 373 L HN 0.651 nan 8.230 nan 0.000 0.433 374 L N 1.903 122.984 121.223 -0.236 0.000 2.017 374 L HA -0.082 4.260 4.340 0.002 0.000 0.208 374 L C 0.567 177.219 176.870 -0.363 0.000 1.073 374 L CA 1.467 56.066 54.840 -0.402 0.000 0.745 374 L CB -0.123 41.814 42.059 -0.202 0.000 0.894 374 L HN 0.675 nan 8.230 nan 0.000 0.432 375 E N -1.405 118.689 120.200 -0.177 0.000 2.423 375 E HA 0.407 4.758 4.350 0.002 0.000 0.280 375 E C -1.203 175.357 176.600 -0.067 0.000 1.030 375 E CA -0.906 55.426 56.400 -0.114 0.000 0.812 375 E CB 1.997 31.651 29.700 -0.078 0.000 1.313 375 E HN -0.111 nan 8.360 nan 0.000 0.456 376 K N 1.275 121.641 120.400 -0.056 0.000 2.221 376 K HA 0.401 4.723 4.320 0.002 0.000 0.258 376 K C -1.047 175.534 176.600 -0.032 0.000 0.944 376 K CA -0.498 55.762 56.287 -0.046 0.000 0.823 376 K CB 0.988 33.447 32.500 -0.069 0.000 1.113 376 K HN 0.507 nan 8.250 nan 0.000 0.431 377 N N 1.971 120.660 118.700 -0.019 0.000 2.469 377 N HA 0.090 4.831 4.740 0.002 0.000 0.286 377 N C -1.549 173.956 175.510 -0.009 0.000 1.275 377 N CA -0.763 52.280 53.050 -0.012 0.000 0.790 377 N CB 1.616 40.101 38.487 -0.004 0.000 1.446 377 N HN 0.636 nan 8.380 nan 0.000 0.501 378 D N 0.410 120.807 120.400 -0.005 0.000 2.343 378 D HA 0.070 4.711 4.640 0.002 0.000 0.255 378 D C 1.235 177.538 176.300 0.004 0.000 1.187 378 D CA -0.145 53.852 54.000 -0.004 0.000 0.875 378 D CB 1.023 41.821 40.800 -0.003 0.000 1.136 378 D HN 0.397 nan 8.370 nan 0.000 0.469 379 R N 3.446 123.949 120.500 0.004 0.000 2.080 379 R HA -0.177 4.165 4.340 0.002 0.000 0.236 379 R C 1.802 178.133 176.300 0.051 0.000 1.137 379 R CA 1.489 57.601 56.100 0.020 0.000 0.943 379 R CB 0.100 30.407 30.300 0.012 0.000 0.846 379 R HN 0.512 nan 8.270 nan 0.000 0.431 380 R N -0.350 120.171 120.500 0.036 0.000 2.075 380 R HA -0.071 4.270 4.340 0.002 0.000 0.232 380 R C 2.439 178.786 176.300 0.079 0.000 1.126 380 R CA 1.800 57.945 56.100 0.075 0.000 0.963 380 R CB -0.118 30.174 30.300 -0.013 0.000 0.858 380 R HN 0.371 nan 8.270 nan 0.000 0.435 381 S N -1.499 114.225 115.700 0.039 0.000 2.486 381 S HA 0.143 4.614 4.470 0.002 0.000 0.220 381 S C 1.560 176.174 174.600 0.024 0.000 1.011 381 S CA 0.436 58.655 58.200 0.032 0.000 0.921 381 S CB 0.884 64.096 63.200 0.019 0.000 0.785 381 S HN 0.482 nan 8.310 nan 0.000 0.517 382 G N 1.799 110.611 108.800 0.021 0.000 2.179 382 G HA2 -0.335 3.627 3.960 0.002 0.000 0.260 382 G HA3 -0.335 3.627 3.960 0.002 0.000 0.260 382 G C 0.021 174.926 174.900 0.008 0.000 0.977 382 G CA 0.395 45.503 45.100 0.014 0.000 0.641 382 G HN 0.831 nan 8.290 nan 0.000 0.533 383 K N 1.163 121.568 120.400 0.008 0.000 2.484 383 K HA 0.208 4.529 4.320 0.002 0.000 0.280 383 K C 0.701 177.300 176.600 -0.001 0.000 1.013 383 K CA -0.027 56.263 56.287 0.004 0.000 1.029 383 K CB 0.265 32.767 32.500 0.004 0.000 0.902 383 K HN 0.277 nan 8.250 nan 0.000 0.481 384 K N 5.107 125.506 120.400 -0.002 0.000 2.412 384 K HA 0.010 4.332 4.320 0.002 0.000 0.284 384 K C 0.526 177.121 176.600 -0.009 0.000 1.046 384 K CA -0.046 56.236 56.287 -0.008 0.000 0.999 384 K CB 0.432 32.928 32.500 -0.008 0.000 0.941 384 K HN 0.683 nan 8.250 nan 0.000 0.474 385 L N 3.191 124.405 121.223 -0.015 0.000 2.470 385 L HA 0.137 4.478 4.340 0.002 0.000 0.219 385 L C 0.380 177.239 176.870 -0.018 0.000 1.071 385 L CA 0.159 54.990 54.840 -0.016 0.000 0.850 385 L CB 0.104 42.150 42.059 -0.021 0.000 1.040 385 L HN 0.747 nan 8.230 nan 0.000 0.475 386 E N -0.914 119.272 120.200 -0.023 0.000 2.375 386 E HA 0.154 4.505 4.350 0.002 0.000 0.280 386 E C -1.642 174.947 176.600 -0.019 0.000 0.972 386 E CA -0.784 55.604 56.400 -0.020 0.000 0.782 386 E CB 1.948 31.628 29.700 -0.032 0.000 1.229 386 E HN -0.126 nan 8.360 nan 0.000 0.439 387 D N 1.911 122.318 120.400 0.011 0.000 2.225 387 D HA 0.174 4.816 4.640 0.002 0.000 0.248 387 D C -0.681 175.677 176.300 0.097 0.000 1.096 387 D CA -0.146 53.878 54.000 0.040 0.000 0.863 387 D CB 0.412 41.275 40.800 0.105 0.000 1.156 387 D HN 0.709 nan 8.370 nan 0.000 0.450 388 H N 0.892 119.953 119.070 -0.014 0.000 2.591 388 H HA -0.126 4.431 4.556 0.002 0.000 0.325 388 H C -1.988 173.324 175.328 -0.026 0.000 1.096 388 H CA 0.266 56.305 56.048 -0.014 0.000 1.108 388 H CB -1.250 28.508 29.762 -0.007 0.000 1.590 388 H HN 0.352 nan 8.280 nan 0.000 0.399 389 P HA -0.036 nan 4.420 nan 0.000 0.267 389 P C 0.394 177.681 177.300 -0.022 0.000 1.200 389 P CA 0.102 63.165 63.100 -0.062 0.000 0.772 389 P CB 0.996 32.615 31.700 -0.135 0.000 0.855 390 K N 1.215 121.599 120.400 -0.027 0.000 2.288 390 K HA 0.042 4.363 4.320 0.002 0.000 0.201 390 K C 0.591 177.319 176.600 0.213 0.000 1.048 390 K CA 1.141 57.494 56.287 0.110 0.000 0.956 390 K CB -0.276 32.341 32.500 0.195 0.000 0.746 390 K HN 0.590 nan 8.250 nan 0.000 0.461 391 F N -1.875 118.074 119.950 -0.001 0.000 2.741 391 F HA 0.447 4.975 4.527 0.002 0.000 0.311 391 F C -1.735 174.058 175.800 -0.012 0.000 1.149 391 F CA -1.630 56.357 58.000 -0.022 0.000 0.930 391 F CB 0.875 39.849 39.000 -0.044 0.000 1.312 391 F HN -0.393 nan 8.300 nan 0.000 0.450 392 L N 2.407 123.702 121.223 0.120 0.000 2.342 392 L HA 0.707 5.049 4.340 0.002 0.000 0.271 392 L C -0.618 176.368 176.870 0.192 0.000 1.008 392 L CA -0.936 53.935 54.840 0.051 0.000 0.818 392 L CB 2.210 44.319 42.059 0.083 0.000 1.296 392 L HN 0.906 nan 8.230 nan 0.000 0.427 393 K N -0.142 120.340 120.400 0.137 0.000 2.439 393 K HA 0.545 4.867 4.320 0.002 0.000 0.260 393 K C -0.840 175.827 176.600 0.111 0.000 1.032 393 K CA -0.808 55.566 56.287 0.145 0.000 0.882 393 K CB 1.612 34.222 32.500 0.184 0.000 1.420 393 K HN 0.382 nan 8.250 nan 0.000 0.455 394 S N -0.146 115.602 115.700 0.080 0.000 2.593 394 S HA 0.223 4.695 4.470 0.002 0.000 0.300 394 S C 1.142 175.785 174.600 0.071 0.000 1.267 394 S CA 1.086 59.347 58.200 0.101 0.000 1.065 394 S CB -0.028 63.205 63.200 0.055 0.000 0.807 394 S HN 1.031 nan 8.310 nan 0.000 0.499 395 G N 3.033 111.878 108.800 0.074 0.000 2.284 395 G HA2 -0.218 3.744 3.960 0.002 0.000 0.230 395 G HA3 -0.218 3.744 3.960 0.002 0.000 0.230 395 G C -0.264 174.656 174.900 0.034 0.000 1.021 395 G CA -0.041 45.086 45.100 0.044 0.000 0.619 395 G HN 0.650 nan 8.290 nan 0.000 0.510 396 D N 1.460 121.884 120.400 0.040 0.000 2.423 396 D HA 0.564 5.206 4.640 0.002 0.000 0.238 396 D C 0.580 176.900 176.300 0.034 0.000 1.142 396 D CA 1.163 55.176 54.000 0.023 0.000 0.884 396 D CB 1.278 42.085 40.800 0.013 0.000 1.199 396 D HN 0.894 nan 8.370 nan 0.000 0.438 397 A N 0.620 123.452 122.820 0.019 0.000 2.331 397 A HA 0.768 5.089 4.320 0.002 0.000 0.320 397 A C -0.788 176.808 177.584 0.020 0.000 1.138 397 A CA -0.416 51.635 52.037 0.023 0.000 0.790 397 A CB 1.338 20.346 19.000 0.013 0.000 1.206 397 A HN 0.568 nan 8.150 nan 0.000 0.470 398 A N 1.403 124.247 122.820 0.039 0.000 2.606 398 A HA 0.684 5.005 4.320 0.002 0.000 0.293 398 A C -1.639 175.972 177.584 0.046 0.000 1.082 398 A CA -0.499 51.556 52.037 0.031 0.000 0.685 398 A CB 1.104 20.126 19.000 0.038 0.000 1.284 398 A HN 1.615 nan 8.150 nan 0.000 0.408 399 L N 1.774 123.007 121.223 0.018 0.000 2.264 399 L HA 0.681 5.023 4.340 0.002 0.000 0.289 399 L C -0.906 175.968 176.870 0.007 0.000 1.044 399 L CA -0.032 54.825 54.840 0.029 0.000 0.807 399 L CB 1.105 43.165 42.059 0.003 0.000 1.192 399 L HN 0.469 nan 8.230 nan 0.000 0.425 400 V N 4.896 124.837 119.914 0.045 0.000 2.680 400 V HA 0.456 4.577 4.120 0.002 0.000 0.309 400 V C -0.285 175.729 176.094 -0.133 0.000 1.052 400 V CA -1.000 61.236 62.300 -0.108 0.000 0.908 400 V CB 1.862 33.511 31.823 -0.290 0.000 1.001 400 V HN 0.705 nan 8.190 nan 0.000 0.431 401 K N 3.252 123.495 120.400 -0.262 0.000 2.234 401 K HA 0.542 4.863 4.320 0.002 0.000 0.277 401 K C -1.642 174.667 176.600 -0.484 0.000 1.038 401 K CA -0.297 55.857 56.287 -0.223 0.000 0.888 401 K CB 0.594 33.011 32.500 -0.138 0.000 1.091 401 K HN 0.461 nan 8.250 nan 0.000 0.467 402 F N 3.033 122.625 119.950 -0.596 0.000 2.443 402 F HA 0.370 4.898 4.527 0.002 0.000 0.335 402 F C -0.231 175.168 175.800 -0.669 0.000 1.104 402 F CA -0.799 56.717 58.000 -0.807 0.000 1.013 402 F CB 1.986 40.068 39.000 -1.531 0.000 1.136 402 F HN 0.076 nan 8.300 nan 0.000 0.470 403 V N 5.018 124.790 119.914 -0.237 0.000 2.409 403 V HA 0.341 4.462 4.120 0.002 0.000 0.290 403 V C -2.189 173.862 176.094 -0.072 0.000 1.017 403 V CA -1.878 60.340 62.300 -0.136 0.000 0.841 403 V CB 1.522 33.294 31.823 -0.085 0.000 1.003 403 V HN 0.507 nan 8.190 nan 0.000 0.426 404 P HA 0.109 nan 4.420 nan 0.000 0.271 404 P C 0.788 178.087 177.300 -0.002 0.000 1.216 404 P CA -0.003 63.103 63.100 0.009 0.000 0.776 404 P CB 1.325 33.062 31.700 0.063 0.000 0.881 405 S N 2.029 117.723 115.700 -0.009 0.000 2.489 405 S HA 0.019 4.490 4.470 0.002 0.000 0.228 405 S C 0.579 175.176 174.600 -0.005 0.000 0.995 405 S CA 0.499 58.693 58.200 -0.010 0.000 0.934 405 S CB -0.291 62.898 63.200 -0.018 0.000 0.771 405 S HN 0.461 nan 8.310 nan 0.000 0.522 406 K N 0.810 121.209 120.400 -0.002 0.000 2.480 406 K HA 0.534 4.856 4.320 0.002 0.000 0.258 406 K C -3.296 173.311 176.600 0.012 0.000 0.990 406 K CA -2.620 53.669 56.287 0.003 0.000 0.857 406 K CB 1.066 33.565 32.500 -0.001 0.000 1.384 406 K HN -0.131 nan 8.250 nan 0.000 0.446 407 P HA -0.013 nan 4.420 nan 0.000 0.262 407 P C -1.020 176.297 177.300 0.028 0.000 1.182 407 P CA 0.482 63.596 63.100 0.024 0.000 0.761 407 P CB 0.371 32.084 31.700 0.022 0.000 0.795 408 M N 3.719 123.342 119.600 0.039 0.000 2.371 408 M HA 0.407 4.888 4.480 0.002 0.000 0.287 408 M C -1.726 174.601 176.300 0.045 0.000 1.149 408 M CA -0.813 54.510 55.300 0.038 0.000 0.929 408 M CB 1.701 34.318 32.600 0.028 0.000 1.683 408 M HN 0.355 nan 8.290 nan 0.000 0.470 409 C N 6.594 125.930 119.300 0.060 0.000 2.264 409 C HA 0.878 5.340 4.460 0.002 0.000 0.324 409 C C -0.542 174.482 174.990 0.057 0.000 1.267 409 C CA -0.173 58.869 59.018 0.040 0.000 1.618 409 C CB -0.284 27.468 27.740 0.020 0.000 2.278 409 C HN 0.743 nan 8.230 nan 0.000 0.499 410 V N 4.178 124.066 119.914 -0.043 0.000 3.158 410 V HA 0.834 4.955 4.120 0.002 0.000 0.311 410 V C -1.107 174.930 176.094 -0.096 0.000 1.181 410 V CA -0.467 61.767 62.300 -0.111 0.000 1.054 410 V CB 2.086 33.662 31.823 -0.412 0.000 1.085 410 V HN 0.762 nan 8.190 nan 0.000 0.446 411 E N 0.300 120.463 120.200 -0.063 0.000 2.416 411 E HA 0.705 5.057 4.350 0.002 0.000 0.273 411 E C -0.573 176.074 176.600 0.078 0.000 0.935 411 E CA -0.676 55.747 56.400 0.039 0.000 0.784 411 E CB 2.330 32.100 29.700 0.117 0.000 1.301 411 E HN 1.222 nan 8.360 nan 0.000 0.454 412 A N 1.072 123.966 122.820 0.123 0.000 2.440 412 A HA 0.136 4.458 4.320 0.002 0.000 0.251 412 A C 0.577 178.251 177.584 0.150 0.000 1.089 412 A CA -0.173 51.938 52.037 0.123 0.000 0.779 412 A CB -0.166 18.891 19.000 0.096 0.000 1.022 412 A HN 0.674 nan 8.150 nan 0.000 0.492 413 F N 2.876 122.830 119.950 0.006 0.000 2.202 413 F HA -0.216 4.313 4.527 0.003 0.000 0.301 413 F C 2.513 178.293 175.800 -0.033 0.000 1.082 413 F CA 2.476 60.468 58.000 -0.013 0.000 1.313 413 F CB -0.112 38.868 39.000 -0.034 0.000 1.024 413 F HN 0.584 nan 8.300 nan 0.000 0.495 414 S N -1.292 114.394 115.700 -0.023 0.000 2.453 414 S HA -0.101 4.371 4.470 0.002 0.000 0.231 414 S C 1.730 176.201 174.600 -0.214 0.000 1.005 414 S CA 1.105 59.221 58.200 -0.140 0.000 0.949 414 S CB -0.402 62.773 63.200 -0.041 0.000 0.774 414 S HN 0.620 nan 8.310 nan 0.000 0.510 415 E N -0.391 119.690 120.200 -0.198 0.000 2.110 415 E HA 0.152 4.503 4.350 0.002 0.000 0.193 415 E C -0.595 175.643 176.600 -0.603 0.000 0.950 415 E CA 0.471 56.646 56.400 -0.376 0.000 0.840 415 E CB 0.266 29.798 29.700 -0.281 0.000 0.809 415 E HN 0.627 nan 8.360 nan 0.000 0.465 416 Y N -0.223 120.001 120.300 -0.128 0.000 2.705 416 Y HA 0.234 4.785 4.550 0.001 0.000 0.355 416 Y C -2.180 173.630 175.900 -0.150 0.000 1.039 416 Y CA -2.160 55.862 58.100 -0.130 0.000 1.233 416 Y CB 1.287 39.691 38.460 -0.093 0.000 1.103 416 Y HN 0.042 nan 8.280 nan 0.000 0.624 417 P HA -0.205 nan 4.420 nan 0.000 0.217 417 P C -1.334 175.999 177.300 0.055 0.000 1.162 417 P CA 2.031 64.925 63.100 -0.343 0.000 0.901 417 P CB -0.616 30.768 31.700 -0.528 0.000 0.793 418 P HA -0.092 nan 4.420 nan 0.000 0.221 418 P C 0.723 178.094 177.300 0.120 0.000 1.145 418 P CA 1.205 64.359 63.100 0.090 0.000 0.795 418 P CB -0.303 31.423 31.700 0.042 0.000 0.775 419 L N -2.529 118.758 121.223 0.106 0.000 2.769 419 L HA 0.369 4.710 4.340 0.002 0.000 0.240 419 L C 1.685 178.634 176.870 0.132 0.000 1.163 419 L CA 0.483 55.391 54.840 0.112 0.000 0.962 419 L CB -0.449 41.576 42.059 -0.057 0.000 1.258 419 L HN -0.079 nan 8.230 nan 0.000 0.513 420 G N -0.286 108.639 108.800 0.209 0.000 3.441 420 G HA2 0.195 4.156 3.960 0.002 0.000 0.263 420 G HA3 0.195 4.156 3.960 0.002 0.000 0.263 420 G C 0.379 175.415 174.900 0.226 0.000 1.014 420 G CA -0.367 44.879 45.100 0.244 0.000 0.833 420 G HN 0.302 nan 8.290 nan 0.000 0.514 421 R N -0.307 120.295 120.500 0.170 0.000 2.670 421 R HA 0.805 5.147 4.340 0.002 0.000 0.289 421 R C -1.175 175.147 176.300 0.038 0.000 0.965 421 R CA -0.869 55.197 56.100 -0.057 0.000 0.899 421 R CB 1.571 31.823 30.300 -0.080 0.000 1.173 421 R HN 0.124 nan 8.270 nan 0.000 0.456 422 F N -0.936 118.925 119.950 -0.150 0.000 2.686 422 F HA 0.860 5.388 4.527 0.002 0.000 0.311 422 F C -1.699 174.038 175.800 -0.106 0.000 1.128 422 F CA -1.412 56.504 58.000 -0.140 0.000 0.946 422 F CB 1.466 40.345 39.000 -0.203 0.000 1.336 422 F HN 0.762 nan 8.300 nan 0.000 0.457 423 A N 1.452 124.386 122.820 0.189 0.000 2.337 423 A HA 0.785 5.106 4.320 0.002 0.000 0.329 423 A C -1.500 176.222 177.584 0.229 0.000 1.146 423 A CA -0.905 51.200 52.037 0.114 0.000 0.800 423 A CB 1.466 20.495 19.000 0.048 0.000 1.220 423 A HN 0.825 nan 8.150 nan 0.000 0.472 424 V N 2.538 122.581 119.914 0.216 0.000 2.370 424 V HA 0.494 4.615 4.120 0.002 0.000 0.283 424 V C 0.250 176.430 176.094 0.143 0.000 1.023 424 V CA -0.521 61.924 62.300 0.242 0.000 0.857 424 V CB 1.052 33.109 31.823 0.390 0.000 0.985 424 V HN 0.949 nan 8.190 nan 0.000 0.443 425 R N 3.637 124.195 120.500 0.097 0.000 2.407 425 R HA 0.707 5.048 4.340 0.002 0.000 0.303 425 R C -1.078 175.259 176.300 0.063 0.000 0.981 425 R CA 0.006 56.151 56.100 0.074 0.000 0.905 425 R CB 1.126 31.466 30.300 0.066 0.000 1.099 425 R HN 0.825 nan 8.270 nan 0.000 0.459 426 D N 2.964 123.410 120.400 0.078 0.000 2.884 426 D HA 0.140 4.781 4.640 0.002 0.000 0.255 426 D C -0.703 175.658 176.300 0.101 0.000 1.142 426 D CA -0.113 53.942 54.000 0.092 0.000 0.726 426 D CB 0.678 41.568 40.800 0.150 0.000 1.436 426 D HN 0.685 nan 8.370 nan 0.000 0.441 427 M N 2.001 121.662 119.600 0.102 0.000 2.461 427 M HA -0.256 4.225 4.480 0.002 0.000 0.203 427 M C -0.039 176.313 176.300 0.086 0.000 0.428 427 M CA 0.607 55.966 55.300 0.098 0.000 0.509 427 M CB -1.358 31.319 32.600 0.129 0.000 1.851 427 M HN 0.603 nan 8.290 nan 0.000 0.834 428 R N -1.451 119.097 120.500 0.080 0.000 3.531 428 R HA -0.174 4.168 4.340 0.002 0.000 0.280 428 R C 0.049 176.402 176.300 0.087 0.000 1.130 428 R CA 1.775 57.922 56.100 0.079 0.000 0.757 428 R CB -2.317 28.024 30.300 0.069 0.000 1.218 428 R HN 0.951 nan 8.270 nan 0.000 0.454 429 Q N -3.277 116.577 119.800 0.090 0.000 2.907 429 Q HA 0.321 4.662 4.340 0.002 0.000 0.310 429 Q C -1.413 174.637 176.000 0.084 0.000 0.861 429 Q CA -0.960 54.899 55.803 0.094 0.000 0.769 429 Q CB 0.798 29.593 28.738 0.095 0.000 1.465 429 Q HN -0.033 nan 8.270 nan 0.000 0.449 430 T N 1.600 116.203 114.554 0.081 0.000 2.729 430 T HA 0.322 4.674 4.350 0.002 0.000 0.296 430 T C 0.899 175.627 174.700 0.046 0.000 0.928 430 T CA 0.059 62.199 62.100 0.067 0.000 1.045 430 T CB 0.918 69.821 68.868 0.059 0.000 0.902 430 T HN 0.518 nan 8.240 nan 0.000 0.500 431 V N 0.732 120.651 119.914 0.008 0.000 3.590 431 V HA 0.716 4.837 4.120 0.002 0.000 0.265 431 V C 0.627 176.674 176.094 -0.078 0.000 1.239 431 V CA 0.293 62.511 62.300 -0.136 0.000 1.117 431 V CB -0.771 30.808 31.823 -0.408 0.000 0.818 431 V HN 0.907 nan 8.190 nan 0.000 0.451 432 A N -0.700 122.145 122.820 0.042 0.000 2.608 432 A HA 0.769 5.091 4.320 0.002 0.000 0.292 432 A C -1.385 176.217 177.584 0.031 0.000 1.066 432 A CA 0.021 52.106 52.037 0.081 0.000 0.676 432 A CB 1.977 21.103 19.000 0.209 0.000 1.277 432 A HN 0.919 nan 8.150 nan 0.000 0.413 433 V N 0.597 120.474 119.914 -0.062 0.000 2.604 433 V HA 0.889 5.010 4.120 0.002 0.000 0.305 433 V C 0.221 176.042 176.094 -0.455 0.000 1.043 433 V CA 0.540 62.698 62.300 -0.237 0.000 0.888 433 V CB 1.776 33.489 31.823 -0.183 0.000 0.995 433 V HN 1.807 nan 8.190 nan 0.000 0.429 434 G N 4.252 112.424 108.800 -1.048 0.000 2.519 434 G HA2 0.650 4.612 3.960 0.002 0.000 0.307 434 G HA3 0.650 4.612 3.960 0.002 0.000 0.307 434 G C -1.668 172.612 174.900 -1.034 0.000 1.266 434 G CA -0.597 43.699 45.100 -1.341 0.000 0.970 434 G HN 0.892 nan 8.290 nan 0.000 0.481 435 V N 2.614 122.203 119.914 -0.541 0.000 2.409 435 V HA 0.299 4.420 4.120 0.002 0.000 0.290 435 V C 0.096 176.135 176.094 -0.093 0.000 1.017 435 V CA -0.579 61.471 62.300 -0.417 0.000 0.841 435 V CB 1.233 32.747 31.823 -0.514 0.000 1.003 435 V HN 0.668 nan 8.190 nan 0.000 0.426 436 I N 5.498 126.097 120.570 0.049 0.000 2.598 436 I HA 0.163 4.334 4.170 0.002 0.000 0.284 436 I C 1.214 177.420 176.117 0.149 0.000 1.140 436 I CA 0.016 61.408 61.300 0.153 0.000 1.420 436 I CB 0.673 38.707 38.000 0.057 0.000 1.387 436 I HN 0.571 nan 8.210 nan 0.000 0.553 437 K N 3.786 124.280 120.400 0.157 0.000 2.276 437 K HA 0.163 4.485 4.320 0.002 0.000 0.198 437 K C 0.389 177.060 176.600 0.118 0.000 1.052 437 K CA 0.498 56.859 56.287 0.124 0.000 0.984 437 K CB 0.264 32.824 32.500 0.101 0.000 0.836 437 K HN 0.766 nan 8.250 nan 0.000 0.490 438 S N -0.767 115.019 115.700 0.144 0.000 2.570 438 S HA 0.642 5.113 4.470 0.002 0.000 0.270 438 S C -0.820 173.880 174.600 0.165 0.000 1.149 438 S CA -0.921 57.355 58.200 0.127 0.000 0.837 438 S CB 2.222 65.483 63.200 0.102 0.000 1.124 438 S HN -0.195 nan 8.310 nan 0.000 0.465 439 V N 1.385 121.380 119.914 0.134 0.000 2.760 439 V HA 0.539 4.660 4.120 0.002 0.000 0.309 439 V C -1.372 174.790 176.094 0.114 0.000 1.077 439 V CA -0.592 61.800 62.300 0.153 0.000 0.910 439 V CB 1.940 33.828 31.823 0.109 0.000 1.008 439 V HN 1.042 nan 8.190 nan 0.000 0.424 440 D N 4.007 124.478 120.400 0.118 0.000 2.456 440 D HA 0.352 4.993 4.640 0.002 0.000 0.219 440 D C 0.012 176.355 176.300 0.072 0.000 1.126 440 D CA -0.151 53.897 54.000 0.080 0.000 0.890 440 D CB 0.558 41.398 40.800 0.067 0.000 1.025 440 D HN 0.487 nan 8.370 nan 0.000 0.511 441 K N 0.000 120.435 120.400 0.058 0.000 2.780 441 K HA 0.000 4.321 4.320 0.002 0.000 0.191 441 K CA 0.000 56.315 56.287 0.046 0.000 0.838 441 K CB 0.000 32.523 32.500 0.038 0.000 1.064 441 K HN 0.000 nan 8.250 nan 0.000 0.543