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 3hj3_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKNVSIVVAA SVLSSGIGIN GQLPWSISED LKFFSKITNN KCDSNKKNAL DATA SEQUENCE IMGRKTWDSI GRRPLKNRII VVISSSLPQD EADPNVVVFR NLEDSIENLM DATA SEQUENCE NDDSIENIFV CGGESIYRDA LKDNFVDRIY LTRVALEDIE FDTYFPEIPE DATA SEQUENCE TFLPVYMSQT FCTKNISYDF MIFEKQEKXX XXXXXXXXXQ LKSIDDTVDL DATA SEQUENCE LGEIAGIRKM GNRHKFPKEE IYNTPSIRFG REHYEFQYLD LLSRVLENGA DATA SEQUENCE YRENRTGIST YSIFGQMMRF DMRESFPLLT TKKVAIRSIF EELIWFIKGD DATA SEQUENCE TNGNHLIEKK VYIWSGNGSK EYLERIGLGH REENDLGPIY GFQWRHYNGE DATA SEQUENCE YKTMHDDYTG VGVDQLAKLI ETLKNNPKDR RHILTAWNPS ALSQMALPPC DATA SEQUENCE HVLSQYYVTN DNCLSCNLYQ RSCDLGLGSP FNIASYAILT MMLAQVCGYE DATA SEQUENCE PGELAIFIGD AHIYENHLTQ LKEQLSRTPR PFPQLKFKRK VENIEDFKWE DATA SEQUENCE DIELIGYYPY PTIKMDMAV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.589 176.600 -0.019 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 3 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 4 K N 2.738 123.124 120.400 -0.024 0.000 2.589 4 K HA 0.457 4.778 4.320 0.001 0.000 0.265 4 K C -1.365 175.207 176.600 -0.046 0.000 0.935 4 K CA -0.799 55.466 56.287 -0.037 0.000 0.850 4 K CB 1.067 33.539 32.500 -0.046 0.000 1.372 4 K HN 0.443 nan 8.250 nan 0.000 0.420 5 N N 1.358 120.022 118.700 -0.060 0.000 2.483 5 N HA 0.155 4.896 4.740 0.001 0.000 0.264 5 N C -1.343 174.089 175.510 -0.130 0.000 1.197 5 N CA 0.058 53.064 53.050 -0.074 0.000 0.927 5 N CB 0.775 39.219 38.487 -0.072 0.000 1.065 5 N HN 0.236 nan 8.380 nan 0.000 0.461 6 V N 2.447 122.321 119.914 -0.067 0.000 2.378 6 V HA 0.404 4.524 4.120 0.001 0.000 0.288 6 V C -0.407 175.688 176.094 0.001 0.000 1.016 6 V CA -0.598 61.665 62.300 -0.061 0.000 0.840 6 V CB 1.159 33.000 31.823 0.030 0.000 0.994 6 V HN 0.659 nan 8.190 nan 0.000 0.431 7 S N 5.375 121.028 115.700 -0.078 0.000 2.502 7 S HA 0.654 5.125 4.470 0.001 0.000 0.304 7 S C -0.253 174.515 174.600 0.280 0.000 1.097 7 S CA -0.436 57.841 58.200 0.129 0.000 1.045 7 S CB 1.601 64.919 63.200 0.196 0.000 1.019 7 S HN 0.543 nan 8.310 nan 0.000 0.481 8 I N 2.571 123.331 120.570 0.316 0.000 2.720 8 I HA 0.323 4.493 4.170 0.001 0.000 0.287 8 I C -0.685 175.670 176.117 0.397 0.000 1.090 8 I CA -0.284 61.221 61.300 0.341 0.000 1.384 8 I CB 1.009 39.135 38.000 0.210 0.000 1.420 8 I HN 0.251 nan 8.210 nan 0.000 0.575 9 V N 6.787 126.932 119.914 0.385 0.000 2.488 9 V HA 0.467 4.587 4.120 0.001 0.000 0.293 9 V C -0.519 175.764 176.094 0.315 0.000 1.027 9 V CA -0.558 61.959 62.300 0.362 0.000 0.862 9 V CB 1.783 33.781 31.823 0.291 0.000 1.008 9 V HN 0.468 nan 8.190 nan 0.000 0.428 10 V N 3.783 123.772 119.914 0.125 0.000 3.049 10 V HA 0.967 5.088 4.120 0.001 0.000 0.309 10 V C -0.806 175.317 176.094 0.047 0.000 1.148 10 V CA -0.136 62.157 62.300 -0.012 0.000 0.990 10 V CB 2.547 33.966 31.823 -0.673 0.000 1.039 10 V HN 1.124 nan 8.190 nan 0.000 0.430 11 A N 4.206 127.108 122.820 0.136 0.000 2.319 11 A HA 1.011 5.332 4.320 0.001 0.000 0.310 11 A C -0.330 177.413 177.584 0.266 0.000 1.152 11 A CA 0.089 52.247 52.037 0.202 0.000 0.783 11 A CB 1.253 20.479 19.000 0.376 0.000 1.184 11 A HN 2.037 nan 8.150 nan 0.000 0.474 12 A N 1.751 124.641 122.820 0.116 0.000 2.475 12 A HA 0.801 5.122 4.320 0.001 0.000 0.301 12 A C 0.218 177.829 177.584 0.045 0.000 1.059 12 A CA 0.025 52.144 52.037 0.135 0.000 0.710 12 A CB 1.020 20.035 19.000 0.026 0.000 1.288 12 A HN 2.029 nan 8.150 nan 0.000 0.408 13 S N 1.058 116.781 115.700 0.039 0.000 2.562 13 S HA 0.228 4.699 4.470 0.001 0.000 0.281 13 S C 1.172 175.723 174.600 -0.082 0.000 1.333 13 S CA 0.156 58.337 58.200 -0.031 0.000 1.052 13 S CB 1.088 64.270 63.200 -0.030 0.000 0.884 13 S HN 1.804 nan 8.310 nan 0.000 0.506 14 V N 4.341 124.197 119.914 -0.097 0.000 2.252 14 V HA -0.175 3.946 4.120 0.001 0.000 0.249 14 V C 2.021 178.045 176.094 -0.117 0.000 1.056 14 V CA 2.239 64.485 62.300 -0.091 0.000 1.022 14 V CB -0.828 30.956 31.823 -0.065 0.000 0.641 14 V HN 0.925 nan 8.190 nan 0.000 0.445 15 L N 0.240 121.348 121.223 -0.192 0.000 2.095 15 L HA 0.001 4.341 4.340 0.001 0.000 0.204 15 L C 2.179 178.987 176.870 -0.103 0.000 1.080 15 L CA 1.797 56.534 54.840 -0.172 0.000 0.759 15 L CB -0.510 41.407 42.059 -0.237 0.000 0.914 15 L HN 0.587 nan 8.230 nan 0.000 0.439 16 S N -2.869 112.776 115.700 -0.092 0.000 2.629 16 S HA 0.162 4.633 4.470 0.001 0.000 0.236 16 S C 0.636 175.213 174.600 -0.039 0.000 1.010 16 S CA -0.012 58.157 58.200 -0.051 0.000 0.981 16 S CB 0.767 63.984 63.200 0.029 0.000 0.919 16 S HN 0.244 nan 8.310 nan 0.000 0.514 17 S N 0.710 116.362 115.700 -0.079 0.000 3.698 17 S HA -0.102 4.369 4.470 0.001 0.000 0.338 17 S C 0.619 175.158 174.600 -0.101 0.000 1.089 17 S CA 0.372 58.571 58.200 -0.002 0.000 0.991 17 S CB -1.894 61.382 63.200 0.127 0.000 0.909 17 S HN 1.099 nan 8.310 nan 0.000 0.485 18 G N 0.567 108.998 108.800 -0.614 0.000 2.358 18 G HA2 0.502 4.463 3.960 0.001 0.000 0.273 18 G HA3 0.502 4.463 3.960 0.001 0.000 0.273 18 G C 0.723 175.333 174.900 -0.482 0.000 1.215 18 G CA -0.296 44.040 45.100 -1.273 0.000 0.910 18 G HN 0.820 nan 8.290 nan 0.000 0.467 19 I N 0.601 121.021 120.570 -0.250 0.000 4.227 19 I HA 0.586 4.757 4.170 0.001 0.000 0.334 19 I C 0.677 176.684 176.117 -0.183 0.000 1.341 19 I CA -0.265 60.982 61.300 -0.088 0.000 1.123 19 I CB 0.814 38.871 38.000 0.095 0.000 1.097 19 I HN 0.515 nan 8.210 nan 0.000 0.399 20 G N 1.254 109.957 108.800 -0.160 0.000 2.667 20 G HA2 0.605 4.566 3.960 0.001 0.000 0.294 20 G HA3 0.605 4.566 3.960 0.001 0.000 0.294 20 G C -2.223 172.616 174.900 -0.101 0.000 1.467 20 G CA -0.511 44.493 45.100 -0.160 0.000 0.852 20 G HN 0.096 nan 8.290 nan 0.000 0.521 21 I N 0.385 120.881 120.570 -0.124 0.000 2.610 21 I HA 0.569 4.740 4.170 0.001 0.000 0.289 21 I C -0.269 175.790 176.117 -0.098 0.000 1.163 21 I CA -0.442 60.797 61.300 -0.102 0.000 1.044 21 I CB 1.874 39.800 38.000 -0.123 0.000 1.251 21 I HN 0.573 nan 8.210 nan 0.000 0.424 22 N N 5.415 124.071 118.700 -0.073 0.000 2.740 22 N HA -0.183 4.558 4.740 0.001 0.000 0.248 22 N C 0.952 176.420 175.510 -0.069 0.000 1.062 22 N CA 1.482 54.494 53.050 -0.063 0.000 0.704 22 N CB -1.351 37.098 38.487 -0.064 0.000 0.968 22 N HN 1.439 nan 8.380 nan 0.000 0.547 23 G N -1.582 107.176 108.800 -0.070 0.000 2.184 23 G HA2 -0.351 3.610 3.960 0.001 0.000 0.264 23 G HA3 -0.351 3.610 3.960 0.001 0.000 0.264 23 G C 0.034 174.876 174.900 -0.095 0.000 0.975 23 G CA 1.116 46.172 45.100 -0.073 0.000 0.642 23 G HN 0.630 nan 8.290 nan 0.000 0.536 24 Q N -0.910 118.821 119.800 -0.116 0.000 2.633 24 Q HA 0.765 5.105 4.340 0.001 0.000 0.292 24 Q C 0.374 176.245 176.000 -0.214 0.000 1.089 24 Q CA -1.234 54.480 55.803 -0.148 0.000 0.811 24 Q CB 1.257 29.912 28.738 -0.139 0.000 1.472 24 Q HN 0.263 nan 8.270 nan 0.000 0.464 25 L N 0.951 122.000 121.223 -0.289 0.000 2.473 25 L HA 0.121 4.462 4.340 0.001 0.000 0.268 25 L C -1.665 174.901 176.870 -0.507 0.000 1.215 25 L CA -1.284 53.247 54.840 -0.515 0.000 0.823 25 L CB -0.093 41.572 42.059 -0.656 0.000 1.099 25 L HN 0.432 nan 8.230 nan 0.000 0.483 26 P HA -0.008 nan 4.420 nan 0.000 0.241 26 P C -1.230 176.041 177.300 -0.049 0.000 1.191 26 P CA 0.539 63.447 63.100 -0.320 0.000 0.771 26 P CB 0.176 31.828 31.700 -0.079 0.000 0.929 27 W N -2.512 118.796 121.300 0.014 0.000 3.005 27 W HA 0.569 5.230 4.660 0.002 0.000 0.343 27 W C -1.337 175.171 176.519 -0.017 0.000 1.243 27 W CA -1.227 56.118 57.345 -0.000 0.000 1.186 27 W CB 0.025 29.490 29.460 0.009 0.000 1.453 27 W HN -0.323 nan 8.180 nan 0.000 0.575 28 S N 1.335 117.221 115.700 0.310 0.000 2.474 28 S HA 0.794 5.265 4.470 0.001 0.000 0.321 28 S C -1.029 173.690 174.600 0.198 0.000 1.080 28 S CA -0.566 57.776 58.200 0.236 0.000 1.106 28 S CB 0.289 63.549 63.200 0.099 0.000 0.984 28 S HN 0.537 nan 8.310 nan 0.000 0.464 29 I N 3.775 124.456 120.570 0.186 0.000 2.476 29 I HA 0.193 4.364 4.170 0.001 0.000 0.281 29 I C 1.007 177.124 176.117 0.000 0.000 1.040 29 I CA -0.702 60.592 61.300 -0.009 0.000 1.094 29 I CB 1.972 39.808 38.000 -0.273 0.000 1.219 29 I HN 0.800 nan 8.210 nan 0.000 0.450 30 S N 3.115 118.825 115.700 0.018 0.000 2.368 30 S HA -0.168 4.303 4.470 0.001 0.000 0.225 30 S C 1.515 176.148 174.600 0.056 0.000 1.030 30 S CA 1.002 59.228 58.200 0.043 0.000 0.999 30 S CB -0.182 63.045 63.200 0.045 0.000 0.844 30 S HN 0.649 nan 8.310 nan 0.000 0.459 31 E N 1.611 121.836 120.200 0.041 0.000 2.130 31 E HA -0.169 4.182 4.350 0.001 0.000 0.196 31 E C 1.682 178.381 176.600 0.164 0.000 0.998 31 E CA 1.437 57.891 56.400 0.089 0.000 0.806 31 E CB -0.466 29.312 29.700 0.130 0.000 0.738 31 E HN 0.717 nan 8.360 nan 0.000 0.459 32 D N -0.507 119.954 120.400 0.102 0.000 2.149 32 D HA -0.067 4.574 4.640 0.001 0.000 0.201 32 D C 1.698 178.186 176.300 0.312 0.000 0.972 32 D CA 0.673 54.831 54.000 0.265 0.000 0.835 32 D CB 0.040 40.894 40.800 0.091 0.000 0.966 32 D HN 0.113 nan 8.370 nan 0.000 0.476 33 L N 0.111 121.446 121.223 0.187 0.000 2.046 33 L HA -0.133 4.208 4.340 0.001 0.000 0.208 33 L C 2.566 179.554 176.870 0.196 0.000 1.077 33 L CA 1.077 56.017 54.840 0.166 0.000 0.747 33 L CB -0.428 41.678 42.059 0.077 0.000 0.896 33 L HN 0.044 nan 8.230 nan 0.000 0.432 34 K N -0.422 120.069 120.400 0.151 0.000 2.032 34 K HA -0.240 4.081 4.320 0.001 0.000 0.209 34 K C 2.100 178.762 176.600 0.103 0.000 1.048 34 K CA 1.796 58.146 56.287 0.106 0.000 0.927 34 K CB -0.306 32.241 32.500 0.080 0.000 0.712 34 K HN 0.085 nan 8.250 nan 0.000 0.441 35 F N 0.964 120.921 119.950 0.013 0.000 2.095 35 F HA -0.238 4.289 4.527 0.001 0.000 0.298 35 F C 2.004 177.781 175.800 -0.039 0.000 1.104 35 F CA 1.305 59.264 58.000 -0.067 0.000 1.232 35 F CB -0.561 38.382 39.000 -0.096 0.000 0.987 35 F HN -0.013 nan 8.300 nan 0.000 0.475 36 F N 0.129 120.028 119.950 -0.084 0.000 2.154 36 F HA -0.224 4.304 4.527 0.002 0.000 0.301 36 F C 2.707 178.326 175.800 -0.303 0.000 1.087 36 F CA 1.890 59.765 58.000 -0.209 0.000 1.274 36 F CB -0.941 38.048 39.000 -0.018 0.000 1.009 36 F HN 0.098 nan 8.300 nan 0.000 0.485 37 S N -0.084 115.584 115.700 -0.054 0.000 2.345 37 S HA -0.146 4.325 4.470 0.001 0.000 0.220 37 S C 2.207 176.627 174.600 -0.301 0.000 1.031 37 S CA 1.091 59.221 58.200 -0.117 0.000 0.996 37 S CB -0.273 62.929 63.200 0.004 0.000 0.882 37 S HN 0.268 nan 8.310 nan 0.000 0.445 38 K N 0.857 121.073 120.400 -0.306 0.000 2.009 38 K HA -0.040 4.281 4.320 0.001 0.000 0.210 38 K C 2.047 178.356 176.600 -0.485 0.000 1.049 38 K CA 1.162 57.252 56.287 -0.328 0.000 0.929 38 K CB -0.973 31.373 32.500 -0.257 0.000 0.714 38 K HN 0.389 nan 8.250 nan 0.000 0.440 39 I N 1.592 121.698 120.570 -0.773 0.000 2.226 39 I HA -0.260 3.911 4.170 0.001 0.000 0.245 39 I C 2.407 177.974 176.117 -0.918 0.000 1.100 39 I CA 1.733 62.514 61.300 -0.866 0.000 1.374 39 I CB -0.477 36.762 38.000 -1.269 0.000 1.057 39 I HN 0.362 nan 8.210 nan 0.000 0.413 40 T N -3.145 110.731 114.554 -1.130 0.000 2.985 40 T HA -0.053 4.298 4.350 0.001 0.000 0.266 40 T C 1.697 175.988 174.700 -0.681 0.000 1.076 40 T CA 1.473 62.758 62.100 -1.358 0.000 1.135 40 T CB -0.702 67.356 68.868 -1.350 0.000 0.890 40 T HN 0.310 nan 8.240 nan 0.000 0.480 41 N N 1.364 119.792 118.700 -0.453 0.000 2.250 41 N HA 0.066 4.807 4.740 0.001 0.000 0.181 41 N C 0.551 175.965 175.510 -0.160 0.000 1.017 41 N CA 0.082 52.988 53.050 -0.239 0.000 0.866 41 N CB -0.337 38.042 38.487 -0.179 0.000 0.985 41 N HN 0.357 nan 8.380 nan 0.000 0.429 42 N N 1.488 120.079 118.700 -0.182 0.000 2.217 42 N HA -0.088 4.653 4.740 0.001 0.000 0.268 42 N C -1.318 174.180 175.510 -0.021 0.000 1.290 42 N CA 0.754 53.745 53.050 -0.098 0.000 0.831 42 N CB 0.197 38.614 38.487 -0.117 0.000 1.057 42 N HN 0.192 nan 8.380 nan 0.000 0.481 43 K N 1.082 121.475 120.400 -0.012 0.000 2.610 43 K HA 0.361 4.682 4.320 0.001 0.000 0.278 43 K C -0.370 176.230 176.600 -0.000 0.000 0.964 43 K CA -1.006 55.287 56.287 0.010 0.000 0.859 43 K CB -0.044 32.467 32.500 0.017 0.000 1.434 43 K HN 0.293 nan 8.250 nan 0.000 0.410 44 C N -0.174 119.128 119.300 0.003 0.000 2.762 44 C HA -0.017 4.444 4.460 0.001 0.000 0.288 44 C C 0.894 175.882 174.990 -0.002 0.000 1.272 44 C CA 0.850 59.867 59.018 -0.001 0.000 1.729 44 C CB -0.833 26.907 27.740 -0.001 0.000 2.135 44 C HN 0.973 nan 8.230 nan 0.000 0.482 45 D N 1.548 121.947 120.400 -0.001 0.000 2.363 45 D HA 0.027 4.668 4.640 0.001 0.000 0.263 45 D C 1.021 177.320 176.300 -0.002 0.000 1.258 45 D CA 0.398 54.397 54.000 -0.002 0.000 0.907 45 D CB 0.732 41.531 40.800 -0.001 0.000 1.107 45 D HN 0.505 nan 8.370 nan 0.000 0.495 46 S N 2.302 118.000 115.700 -0.003 0.000 2.603 46 S HA -0.015 4.456 4.470 0.001 0.000 0.220 46 S C 0.787 175.385 174.600 -0.003 0.000 0.967 46 S CA -0.132 58.066 58.200 -0.004 0.000 0.920 46 S CB -0.420 62.776 63.200 -0.006 0.000 0.773 46 S HN 0.533 nan 8.310 nan 0.000 0.529 47 N N 0.853 119.552 118.700 -0.001 0.000 2.270 47 N HA 0.170 4.911 4.740 0.001 0.000 0.198 47 N C -0.160 175.350 175.510 0.001 0.000 1.117 47 N CA -0.030 53.019 53.050 -0.000 0.000 0.845 47 N CB 0.393 38.879 38.487 -0.001 0.000 0.980 47 N HN 0.307 nan 8.380 nan 0.000 0.486 48 K N 0.782 121.183 120.400 0.002 0.000 2.238 48 K HA 0.453 4.774 4.320 0.001 0.000 0.239 48 K C -0.517 176.087 176.600 0.007 0.000 0.987 48 K CA -0.587 55.703 56.287 0.005 0.000 0.857 48 K CB 2.026 34.529 32.500 0.005 0.000 1.154 48 K HN -0.132 nan 8.250 nan 0.000 0.439 49 K N 1.075 121.482 120.400 0.012 0.000 2.318 49 K HA 0.332 4.652 4.320 0.001 0.000 0.249 49 K C -0.667 175.953 176.600 0.032 0.000 0.942 49 K CA -0.867 55.429 56.287 0.015 0.000 0.808 49 K CB 1.379 33.886 32.500 0.012 0.000 1.189 49 K HN 0.408 nan 8.250 nan 0.000 0.428 50 N N 0.900 119.628 118.700 0.048 0.000 2.518 50 N HA 0.253 4.994 4.740 0.001 0.000 0.283 50 N C -0.928 174.640 175.510 0.097 0.000 1.119 50 N CA -0.259 52.857 53.050 0.110 0.000 0.983 50 N CB 1.577 40.186 38.487 0.204 0.000 1.139 50 N HN 0.608 nan 8.380 nan 0.000 0.465 51 A N 2.570 125.462 122.820 0.120 0.000 2.274 51 A HA 0.464 4.785 4.320 0.001 0.000 0.309 51 A C -0.027 177.650 177.584 0.157 0.000 1.226 51 A CA -0.628 51.464 52.037 0.093 0.000 0.853 51 A CB 0.149 19.174 19.000 0.042 0.000 1.146 51 A HN 0.603 nan 8.150 nan 0.000 0.518 52 L N 4.590 125.881 121.223 0.114 0.000 2.272 52 L HA 0.345 4.686 4.340 0.001 0.000 0.284 52 L C -0.450 176.486 176.870 0.111 0.000 1.045 52 L CA -0.121 54.806 54.840 0.146 0.000 0.842 52 L CB 0.374 42.516 42.059 0.138 0.000 1.224 52 L HN 0.599 nan 8.230 nan 0.000 0.430 53 I N 5.378 126.017 120.570 0.115 0.000 2.441 53 I HA 0.277 4.448 4.170 0.001 0.000 0.287 53 I C 0.393 176.558 176.117 0.080 0.000 1.049 53 I CA 0.194 61.535 61.300 0.067 0.000 1.381 53 I CB 1.018 39.042 38.000 0.041 0.000 1.409 53 I HN 0.673 nan 8.210 nan 0.000 0.523 54 M N 4.591 124.218 119.600 0.045 0.000 2.622 54 M HA 0.727 5.208 4.480 0.001 0.000 0.276 54 M C -0.478 175.839 176.300 0.028 0.000 1.265 54 M CA -0.786 54.539 55.300 0.041 0.000 0.850 54 M CB 1.832 34.483 32.600 0.086 0.000 1.720 54 M HN 0.425 nan 8.290 nan 0.000 0.465 55 G N 0.548 109.359 108.800 0.018 0.000 2.476 55 G HA2 0.321 4.282 3.960 0.001 0.000 0.269 55 G HA3 0.321 4.282 3.960 0.001 0.000 0.269 55 G C 0.271 175.228 174.900 0.095 0.000 1.195 55 G CA -0.635 44.486 45.100 0.034 0.000 0.843 55 G HN 0.968 nan 8.290 nan 0.000 0.545 56 R N 0.749 121.311 120.500 0.104 0.000 2.091 56 R HA -0.096 4.245 4.340 0.001 0.000 0.238 56 R C 2.097 178.492 176.300 0.160 0.000 1.136 56 R CA 1.598 57.804 56.100 0.176 0.000 0.959 56 R CB -0.238 30.143 30.300 0.134 0.000 0.856 56 R HN 0.590 nan 8.270 nan 0.000 0.437 57 K N -0.717 119.732 120.400 0.080 0.000 2.209 57 K HA -0.076 4.245 4.320 0.001 0.000 0.204 57 K C 1.941 178.558 176.600 0.028 0.000 1.048 57 K CA 1.841 58.151 56.287 0.038 0.000 0.940 57 K CB 0.046 32.553 32.500 0.011 0.000 0.729 57 K HN 0.246 nan 8.250 nan 0.000 0.451 58 T N 0.241 114.828 114.554 0.055 0.000 2.809 58 T HA -0.147 4.204 4.350 0.001 0.000 0.260 58 T C 1.178 175.952 174.700 0.123 0.000 1.039 58 T CA 0.578 62.706 62.100 0.047 0.000 1.141 58 T CB -0.301 68.585 68.868 0.030 0.000 0.869 58 T HN 0.450 nan 8.240 nan 0.000 0.437 59 W N 2.496 123.778 121.300 -0.031 0.000 2.280 59 W HA -0.318 4.343 4.660 0.001 0.000 0.332 59 W C 1.541 178.043 176.519 -0.027 0.000 1.300 59 W CA 1.627 58.960 57.345 -0.020 0.000 1.274 59 W CB -0.234 29.222 29.460 -0.007 0.000 1.141 59 W HN 0.241 nan 8.180 nan 0.000 0.474 60 D N -0.390 119.948 120.400 -0.103 0.000 2.228 60 D HA -0.187 4.453 4.640 0.001 0.000 0.203 60 D C 2.223 178.385 176.300 -0.230 0.000 0.988 60 D CA 1.861 55.718 54.000 -0.238 0.000 0.864 60 D CB -0.580 40.163 40.800 -0.095 0.000 0.928 60 D HN 0.080 nan 8.370 nan 0.000 0.469 61 S N -0.382 115.229 115.700 -0.148 0.000 2.478 61 S HA 0.017 4.488 4.470 0.001 0.000 0.222 61 S C 1.417 175.928 174.600 -0.148 0.000 1.008 61 S CA -0.112 58.013 58.200 -0.126 0.000 0.928 61 S CB 0.041 63.188 63.200 -0.090 0.000 0.781 61 S HN 0.387 nan 8.310 nan 0.000 0.518 62 I N -2.262 118.203 120.570 -0.175 0.000 3.736 62 I HA 0.537 4.708 4.170 0.001 0.000 0.338 62 I C 0.931 176.903 176.117 -0.242 0.000 1.558 62 I CA 0.003 61.205 61.300 -0.164 0.000 1.147 62 I CB -0.315 37.628 38.000 -0.095 0.000 1.275 62 I HN 0.262 nan 8.210 nan 0.000 0.454 63 G N 2.348 110.969 108.800 -0.298 0.000 2.143 63 G HA2 -0.321 3.640 3.960 0.001 0.000 0.248 63 G HA3 -0.321 3.640 3.960 0.001 0.000 0.248 63 G C 0.625 175.230 174.900 -0.493 0.000 0.991 63 G CA 0.170 45.087 45.100 -0.306 0.000 0.689 63 G HN 0.628 nan 8.290 nan 0.000 0.522 64 R N -1.766 118.176 120.500 -0.929 0.000 3.591 64 R HA -0.222 4.119 4.340 0.001 0.000 0.268 64 R C 0.751 176.451 176.300 -1.000 0.000 1.102 64 R CA 1.534 56.496 56.100 -1.896 0.000 0.732 64 R CB -0.855 28.686 30.300 -1.264 0.000 1.117 64 R HN 0.640 nan 8.270 nan 0.000 0.472 65 R N 1.298 121.527 120.500 -0.450 0.000 2.255 65 R HA 0.273 4.614 4.340 0.001 0.000 0.326 65 R C -1.819 174.592 176.300 0.185 0.000 0.986 65 R CA -1.660 54.415 56.100 -0.042 0.000 0.847 65 R CB 0.985 31.247 30.300 -0.063 0.000 1.111 65 R HN -0.050 nan 8.270 nan 0.000 0.452 66 P HA -0.021 nan 4.420 nan 0.000 0.271 66 P C -0.832 176.562 177.300 0.156 0.000 1.233 66 P CA 0.005 63.256 63.100 0.252 0.000 0.789 66 P CB 0.826 32.627 31.700 0.168 0.000 0.951 67 L N 1.155 122.459 121.223 0.135 0.000 2.295 67 L HA 0.353 4.694 4.340 0.001 0.000 0.285 67 L C 1.065 177.972 176.870 0.062 0.000 1.035 67 L CA -0.975 53.925 54.840 0.101 0.000 0.806 67 L CB 0.924 43.058 42.059 0.125 0.000 1.214 67 L HN 0.352 nan 8.230 nan 0.000 0.426 68 K N 3.505 123.932 120.400 0.046 0.000 2.511 68 K HA -0.069 4.251 4.320 0.001 0.000 0.280 68 K C 0.453 177.059 176.600 0.011 0.000 1.008 68 K CA 0.497 56.800 56.287 0.025 0.000 1.050 68 K CB 0.127 32.638 32.500 0.018 0.000 0.889 68 K HN 0.708 nan 8.250 nan 0.000 0.484 69 N N 1.086 119.790 118.700 0.007 0.000 2.900 69 N HA -0.223 4.518 4.740 0.001 0.000 0.240 69 N C -0.697 174.809 175.510 -0.006 0.000 0.953 69 N CA 1.334 54.382 53.050 -0.003 0.000 0.950 69 N CB -0.785 37.693 38.487 -0.014 0.000 1.102 69 N HN 0.559 nan 8.380 nan 0.000 0.593 70 R N 0.174 120.674 120.500 0.001 0.000 2.803 70 R HA 0.663 5.004 4.340 0.001 0.000 0.276 70 R C -0.001 176.308 176.300 0.015 0.000 0.978 70 R CA -0.640 55.461 56.100 0.002 0.000 0.939 70 R CB 1.742 32.033 30.300 -0.014 0.000 1.179 70 R HN 0.015 nan 8.270 nan 0.000 0.472 71 I N 3.653 124.233 120.570 0.017 0.000 2.312 71 I HA 0.265 4.436 4.170 0.001 0.000 0.290 71 I C 0.005 176.126 176.117 0.006 0.000 1.008 71 I CA -0.408 60.898 61.300 0.010 0.000 1.226 71 I CB 0.946 38.955 38.000 0.014 0.000 1.371 71 I HN 0.372 nan 8.210 nan 0.000 0.468 72 I N 6.856 127.408 120.570 -0.030 0.000 2.519 72 I HA 0.209 4.380 4.170 0.001 0.000 0.287 72 I C -0.220 175.831 176.117 -0.110 0.000 1.047 72 I CA -0.429 60.825 61.300 -0.076 0.000 1.381 72 I CB 1.298 39.196 38.000 -0.171 0.000 1.417 72 I HN 0.195 nan 8.210 nan 0.000 0.540 73 V N 6.972 126.841 119.914 -0.075 0.000 2.409 73 V HA 0.267 4.388 4.120 0.001 0.000 0.290 73 V C -0.093 175.962 176.094 -0.065 0.000 1.017 73 V CA -0.593 61.697 62.300 -0.018 0.000 0.841 73 V CB 1.851 33.702 31.823 0.046 0.000 1.003 73 V HN 0.403 nan 8.190 nan 0.000 0.426 74 V N 5.910 125.738 119.914 -0.143 0.000 2.472 74 V HA 0.489 4.610 4.120 0.001 0.000 0.290 74 V C -0.030 176.056 176.094 -0.013 0.000 1.037 74 V CA -0.595 61.610 62.300 -0.158 0.000 0.908 74 V CB 1.838 33.423 31.823 -0.396 0.000 0.985 74 V HN 0.567 nan 8.190 nan 0.000 0.454 75 I N 3.845 124.430 120.570 0.024 0.000 2.331 75 I HA 0.600 4.771 4.170 0.001 0.000 0.292 75 I C 0.202 176.349 176.117 0.050 0.000 0.998 75 I CA 0.402 61.740 61.300 0.063 0.000 1.267 75 I CB 1.032 39.065 38.000 0.055 0.000 1.386 75 I HN 0.706 nan 8.210 nan 0.000 0.476 76 S N 2.975 118.705 115.700 0.051 0.000 2.547 76 S HA 0.330 4.801 4.470 0.001 0.000 0.270 76 S C 0.591 175.213 174.600 0.038 0.000 1.150 76 S CA -0.105 58.122 58.200 0.044 0.000 0.850 76 S CB 1.626 64.853 63.200 0.043 0.000 1.118 76 S HN 0.695 nan 8.310 nan 0.000 0.461 77 S N 1.963 117.684 115.700 0.035 0.000 2.501 77 S HA 0.120 4.591 4.470 0.001 0.000 0.220 77 S C 1.068 175.680 174.600 0.020 0.000 0.997 77 S CA 0.988 59.205 58.200 0.028 0.000 0.919 77 S CB -0.119 63.098 63.200 0.028 0.000 0.778 77 S HN 0.531 nan 8.310 nan 0.000 0.523 78 S N 0.809 116.524 115.700 0.024 0.000 2.891 78 S HA 0.397 4.868 4.470 0.001 0.000 0.247 78 S C 0.427 175.040 174.600 0.021 0.000 1.063 78 S CA -0.566 57.647 58.200 0.022 0.000 0.857 78 S CB -0.470 62.746 63.200 0.027 0.000 0.800 78 S HN 0.330 nan 8.310 nan 0.000 0.540 79 L N 4.964 126.208 121.223 0.034 0.000 2.720 79 L HA 0.019 4.360 4.340 0.001 0.000 0.289 79 L C -2.178 174.695 176.870 0.004 0.000 1.232 79 L CA -0.255 54.607 54.840 0.037 0.000 0.915 79 L CB -0.051 42.038 42.059 0.051 0.000 1.184 79 L HN 0.173 nan 8.230 nan 0.000 0.491 80 P HA 0.045 nan 4.420 nan 0.000 0.276 80 P C -1.092 176.183 177.300 -0.043 0.000 1.235 80 P CA -0.383 62.707 63.100 -0.017 0.000 0.772 80 P CB 0.593 32.291 31.700 -0.004 0.000 0.871 81 Q N 2.337 122.093 119.800 -0.074 0.000 2.359 81 Q HA 0.031 4.372 4.340 0.001 0.000 0.249 81 Q C 0.683 176.630 176.000 -0.088 0.000 1.181 81 Q CA 0.075 55.808 55.803 -0.117 0.000 0.897 81 Q CB -0.005 28.637 28.738 -0.160 0.000 1.424 81 Q HN 0.503 nan 8.270 nan 0.000 0.478 82 D N 1.270 121.627 120.400 -0.073 0.000 2.142 82 D HA 0.067 4.708 4.640 0.001 0.000 0.293 82 D C 0.482 176.756 176.300 -0.043 0.000 1.133 82 D CA 0.088 54.064 54.000 -0.039 0.000 1.023 82 D CB 0.387 41.178 40.800 -0.015 0.000 1.111 82 D HN 0.243 nan 8.370 nan 0.000 0.424 83 E N -3.004 117.178 120.200 -0.030 0.000 1.119 83 E HA 0.087 4.438 4.350 0.001 0.000 0.202 83 E C 1.265 177.857 176.600 -0.013 0.000 0.912 83 E CA 0.697 57.081 56.400 -0.027 0.000 0.851 83 E CB -1.150 28.535 29.700 -0.025 0.000 4.846 83 E HN 0.277 nan 8.360 nan 0.000 0.582 84 A N 1.073 123.891 122.820 -0.003 0.000 1.881 84 A HA -0.187 4.134 4.320 0.001 0.000 0.219 84 A C 1.141 178.731 177.584 0.009 0.000 1.215 84 A CA 2.006 54.047 52.037 0.008 0.000 0.648 84 A CB -0.265 18.747 19.000 0.019 0.000 0.832 84 A HN 0.142 nan 8.150 nan 0.000 0.455 85 D N -1.667 118.739 120.400 0.011 0.000 2.217 85 D HA 0.381 5.022 4.640 0.001 0.000 0.243 85 D C -2.023 174.271 176.300 -0.010 0.000 1.054 85 D CA -1.637 52.370 54.000 0.011 0.000 0.838 85 D CB 1.834 42.654 40.800 0.034 0.000 1.162 85 D HN 0.076 nan 8.370 nan 0.000 0.472 86 P HA 0.082 nan 4.420 nan 0.000 0.252 86 P C 0.291 177.583 177.300 -0.013 0.000 1.218 86 P CA 0.099 63.191 63.100 -0.013 0.000 0.807 86 P CB 0.609 32.306 31.700 -0.006 0.000 1.072 87 N N 0.239 118.935 118.700 -0.007 0.000 2.434 87 N HA 0.084 4.825 4.740 0.001 0.000 0.196 87 N C -0.099 175.388 175.510 -0.038 0.000 1.183 87 N CA 0.330 53.376 53.050 -0.007 0.000 0.849 87 N CB 0.555 39.050 38.487 0.014 0.000 0.992 87 N HN 0.077 nan 8.380 nan 0.000 0.460 88 V N 0.632 120.503 119.914 -0.073 0.000 2.655 88 V HA 0.335 4.456 4.120 0.001 0.000 0.301 88 V C -0.664 175.337 176.094 -0.156 0.000 1.082 88 V CA -0.792 61.403 62.300 -0.175 0.000 0.899 88 V CB 2.665 34.360 31.823 -0.214 0.000 1.014 88 V HN -0.247 nan 8.190 nan 0.000 0.429 89 V N 5.230 125.048 119.914 -0.160 0.000 3.078 89 V HA 0.755 4.876 4.120 0.001 0.000 0.311 89 V C -1.031 174.961 176.094 -0.171 0.000 1.138 89 V CA -0.441 61.774 62.300 -0.143 0.000 1.007 89 V CB 2.890 34.687 31.823 -0.043 0.000 1.045 89 V HN 0.610 nan 8.190 nan 0.000 0.432 90 V N 3.995 123.735 119.914 -0.290 0.000 2.656 90 V HA 0.650 4.771 4.120 0.001 0.000 0.307 90 V C -1.082 174.739 176.094 -0.455 0.000 1.051 90 V CA -0.560 61.595 62.300 -0.241 0.000 0.893 90 V CB 1.781 33.489 31.823 -0.192 0.000 0.999 90 V HN 0.692 nan 8.190 nan 0.000 0.426 91 F N 2.506 122.416 119.950 -0.066 0.000 2.603 91 F HA 0.600 5.128 4.527 0.002 0.000 0.317 91 F C 1.063 176.845 175.800 -0.030 0.000 1.066 91 F CA -0.916 57.057 58.000 -0.045 0.000 0.941 91 F CB 2.165 41.136 39.000 -0.049 0.000 1.291 91 F HN 0.247 nan 8.300 nan 0.000 0.472 92 R N 1.264 121.873 120.500 0.182 0.000 2.297 92 R HA 0.143 4.483 4.340 0.001 0.000 0.197 92 R C -0.417 175.944 176.300 0.102 0.000 0.943 92 R CA 0.289 56.450 56.100 0.101 0.000 1.038 92 R CB -0.726 29.612 30.300 0.063 0.000 0.957 92 R HN 0.783 nan 8.270 nan 0.000 0.484 93 N N -1.231 117.546 118.700 0.129 0.000 2.859 93 N HA -0.055 4.686 4.740 0.001 0.000 0.250 93 N C 0.098 175.633 175.510 0.043 0.000 1.341 93 N CA -0.499 52.600 53.050 0.082 0.000 0.881 93 N CB 0.767 39.297 38.487 0.072 0.000 1.516 93 N HN -0.126 nan 8.380 nan 0.000 0.503 94 L N 1.327 122.567 121.223 0.029 0.000 2.056 94 L HA 0.098 4.439 4.340 0.001 0.000 0.207 94 L C 2.377 179.168 176.870 -0.131 0.000 1.078 94 L CA 2.084 56.908 54.840 -0.027 0.000 0.749 94 L CB -0.747 41.349 42.059 0.062 0.000 0.901 94 L HN 0.889 nan 8.230 nan 0.000 0.433 95 E N -0.614 119.571 120.200 -0.025 0.000 2.070 95 E HA -0.279 4.071 4.350 0.001 0.000 0.197 95 E C 1.605 178.084 176.600 -0.202 0.000 1.004 95 E CA 1.848 58.200 56.400 -0.080 0.000 0.805 95 E CB -0.026 29.751 29.700 0.128 0.000 0.744 95 E HN 0.558 nan 8.360 nan 0.000 0.451 96 D N -0.464 119.858 120.400 -0.131 0.000 2.183 96 D HA -0.107 4.534 4.640 0.001 0.000 0.203 96 D C 1.981 178.005 176.300 -0.460 0.000 0.969 96 D CA 1.197 55.106 54.000 -0.151 0.000 0.842 96 D CB -0.346 40.480 40.800 0.043 0.000 0.957 96 D HN 0.206 nan 8.370 nan 0.000 0.484 97 S N -0.053 115.240 115.700 -0.680 0.000 2.520 97 S HA -0.130 4.341 4.470 0.001 0.000 0.249 97 S C 0.874 175.017 174.600 -0.761 0.000 0.983 97 S CA 0.401 57.884 58.200 -1.195 0.000 0.958 97 S CB -0.583 62.210 63.200 -0.678 0.000 0.750 97 S HN 0.211 nan 8.310 nan 0.000 0.527 98 I N 1.193 121.440 120.570 -0.539 0.000 2.474 98 I HA 0.507 4.678 4.170 0.001 0.000 0.294 98 I C 0.604 176.553 176.117 -0.281 0.000 1.005 98 I CA -0.211 60.843 61.300 -0.409 0.000 1.113 98 I CB 1.959 39.654 38.000 -0.509 0.000 1.289 98 I HN 0.322 nan 8.210 nan 0.000 0.436 99 E N 3.034 123.117 120.200 -0.196 0.000 3.953 99 E HA -0.221 4.130 4.350 0.001 0.000 0.326 99 E C 0.372 176.908 176.600 -0.107 0.000 0.550 99 E CA 0.777 57.101 56.400 -0.127 0.000 2.064 99 E CB -1.334 28.298 29.700 -0.112 0.000 1.819 99 E HN 0.529 nan 8.360 nan 0.000 0.558 100 N N 1.781 120.382 118.700 -0.165 0.000 2.103 100 N HA -0.222 4.519 4.740 0.001 0.000 0.200 100 N C 1.735 177.193 175.510 -0.086 0.000 1.016 100 N CA 2.408 55.387 53.050 -0.119 0.000 0.890 100 N CB -0.539 37.853 38.487 -0.159 0.000 1.075 100 N HN 0.426 nan 8.380 nan 0.000 0.506 101 L N 0.502 121.663 121.223 -0.103 0.000 1.910 101 L HA -0.103 4.238 4.340 0.001 0.000 0.221 101 L C 1.540 178.381 176.870 -0.049 0.000 1.084 101 L CA 0.479 55.275 54.840 -0.073 0.000 0.779 101 L CB -0.511 41.501 42.059 -0.077 0.000 0.888 101 L HN 0.289 nan 8.230 nan 0.000 0.432 102 M N 1.728 121.301 119.600 -0.046 0.000 2.603 102 M HA -0.091 4.390 4.480 0.001 0.000 0.399 102 M C 0.426 176.711 176.300 -0.025 0.000 1.745 102 M CA 1.233 56.516 55.300 -0.030 0.000 1.055 102 M CB -0.763 31.821 32.600 -0.027 0.000 2.144 102 M HN 0.661 nan 8.290 nan 0.000 0.483 103 N N 2.380 121.071 118.700 -0.016 0.000 6.632 103 N HA -0.222 4.518 4.740 0.001 0.000 0.405 103 N C -1.113 174.391 175.510 -0.009 0.000 0.933 103 N CA 0.243 53.288 53.050 -0.008 0.000 1.142 103 N CB -1.022 37.464 38.487 -0.002 0.000 0.879 103 N HN 0.756 nan 8.380 nan 0.000 0.283 104 D N 0.250 120.650 120.400 -0.001 0.000 3.350 104 D HA -0.151 4.490 4.640 0.001 0.000 0.192 104 D C -0.112 176.185 176.300 -0.005 0.000 1.258 104 D CA 1.367 55.368 54.000 0.001 0.000 0.762 104 D CB -0.730 40.073 40.800 0.005 0.000 0.888 104 D HN 0.437 nan 8.370 nan 0.000 0.415 105 D N -0.425 119.973 120.400 -0.004 0.000 2.384 105 D HA -0.130 4.511 4.640 0.001 0.000 0.222 105 D C 1.757 178.056 176.300 -0.002 0.000 0.976 105 D CA 0.952 54.949 54.000 -0.005 0.000 0.915 105 D CB -0.017 40.781 40.800 -0.004 0.000 0.896 105 D HN 0.453 nan 8.370 nan 0.000 0.523 106 S N -0.099 115.601 115.700 0.000 0.000 2.650 106 S HA 0.003 4.474 4.470 0.001 0.000 0.219 106 S C 0.644 175.247 174.600 0.005 0.000 0.960 106 S CA -0.292 57.910 58.200 0.003 0.000 0.925 106 S CB -0.008 63.195 63.200 0.005 0.000 0.775 106 S HN -0.062 nan 8.310 nan 0.000 0.525 107 I N 2.313 122.884 120.570 0.001 0.000 2.359 107 I HA 0.414 4.585 4.170 0.001 0.000 0.284 107 I C 0.999 177.115 176.117 -0.002 0.000 1.018 107 I CA -0.612 60.690 61.300 0.002 0.000 1.173 107 I CB 1.105 39.102 38.000 -0.006 0.000 1.326 107 I HN 0.348 nan 8.210 nan 0.000 0.462 108 E N 5.748 125.952 120.200 0.007 0.000 2.014 108 E HA 0.011 4.362 4.350 0.001 0.000 0.190 108 E C 0.121 176.714 176.600 -0.012 0.000 0.980 108 E CA 0.994 57.395 56.400 0.003 0.000 0.807 108 E CB 0.480 30.189 29.700 0.014 0.000 0.770 108 E HN 0.584 nan 8.360 nan 0.000 0.451 109 N N 0.014 118.718 118.700 0.006 0.000 2.292 109 N HA 0.349 5.090 4.740 0.001 0.000 0.303 109 N C -0.966 174.495 175.510 -0.082 0.000 1.140 109 N CA -0.478 52.524 53.050 -0.080 0.000 0.788 109 N CB 2.085 40.487 38.487 -0.143 0.000 1.361 109 N HN 0.044 nan 8.380 nan 0.000 0.489 110 I N 1.321 121.740 120.570 -0.252 0.000 2.406 110 I HA 0.407 4.578 4.170 0.001 0.000 0.290 110 I C -0.995 174.905 176.117 -0.361 0.000 0.999 110 I CA -0.577 60.627 61.300 -0.161 0.000 1.124 110 I CB 0.814 38.740 38.000 -0.123 0.000 1.289 110 I HN 0.281 nan 8.210 nan 0.000 0.441 111 F N 5.082 125.042 119.950 0.017 0.000 2.507 111 F HA 0.441 4.969 4.527 0.001 0.000 0.325 111 F C -0.027 175.835 175.800 0.104 0.000 1.116 111 F CA -0.999 57.032 58.000 0.053 0.000 0.930 111 F CB 1.883 40.868 39.000 -0.024 0.000 1.146 111 F HN -0.010 nan 8.300 nan 0.000 0.447 112 V N 2.949 123.061 119.914 0.329 0.000 2.353 112 V HA 0.046 4.166 4.120 0.001 0.000 0.264 112 V C 0.105 176.463 176.094 0.440 0.000 1.049 112 V CA -0.158 62.336 62.300 0.324 0.000 0.896 112 V CB 0.588 32.615 31.823 0.340 0.000 1.025 112 V HN 1.066 nan 8.190 nan 0.000 0.475 113 C N 3.634 123.130 119.300 0.325 0.000 2.926 113 C HA 0.610 5.071 4.460 0.001 0.000 0.272 113 C C 1.533 176.628 174.990 0.174 0.000 1.249 113 C CA 0.448 59.694 59.018 0.380 0.000 1.691 113 C CB -1.174 26.802 27.740 0.393 0.000 1.983 113 C HN 1.220 nan 8.230 nan 0.000 0.615 114 G N -0.134 108.567 108.800 -0.165 0.000 2.460 114 G HA2 0.393 4.354 3.960 0.001 0.000 0.207 114 G HA3 0.393 4.354 3.960 0.001 0.000 0.207 114 G C 0.029 174.648 174.900 -0.469 0.000 1.170 114 G CA -0.192 44.333 45.100 -0.958 0.000 1.151 114 G HN 1.711 nan 8.290 nan 0.000 0.575 115 G N -0.584 107.991 108.800 -0.375 0.000 3.129 115 G HA2 0.257 4.218 3.960 0.001 0.000 0.686 115 G HA3 0.257 4.218 3.960 0.001 0.000 0.686 115 G C 0.594 175.326 174.900 -0.279 0.000 0.989 115 G CA 1.195 46.156 45.100 -0.231 0.000 0.810 115 G HN 1.888 nan 8.290 nan 0.000 0.539 116 E N 1.513 121.693 120.200 -0.034 0.000 2.086 116 E HA -0.301 4.049 4.350 0.001 0.000 0.205 116 E C 2.770 179.413 176.600 0.071 0.000 1.027 116 E CA 2.905 59.380 56.400 0.125 0.000 0.830 116 E CB -0.222 29.562 29.700 0.140 0.000 0.751 116 E HN 1.203 nan 8.360 nan 0.000 0.456 117 S N 0.257 115.972 115.700 0.025 0.000 2.387 117 S HA -0.195 4.276 4.470 0.001 0.000 0.230 117 S C 2.003 176.623 174.600 0.033 0.000 1.035 117 S CA 1.381 59.600 58.200 0.032 0.000 1.014 117 S CB -0.404 62.811 63.200 0.024 0.000 0.836 117 S HN 0.301 nan 8.310 nan 0.000 0.466 118 I N 0.678 121.237 120.570 -0.018 0.000 2.193 118 I HA -0.033 4.137 4.170 0.001 0.000 0.240 118 I C 2.446 178.622 176.117 0.099 0.000 1.084 118 I CA 0.980 62.278 61.300 -0.003 0.000 1.365 118 I CB -1.831 36.118 38.000 -0.084 0.000 1.064 118 I HN 0.202 nan 8.210 nan 0.000 0.410 119 Y N 1.354 121.731 120.300 0.130 0.000 2.081 119 Y HA -0.239 4.312 4.550 0.002 0.000 0.280 119 Y C 2.916 178.838 175.900 0.037 0.000 1.163 119 Y CA 1.453 59.632 58.100 0.133 0.000 1.135 119 Y CB -1.221 37.352 38.460 0.189 0.000 0.970 119 Y HN 0.116 nan 8.280 nan 0.000 0.498 120 R N -0.020 120.585 120.500 0.176 0.000 2.117 120 R HA -0.188 4.153 4.340 0.001 0.000 0.243 120 R C 1.767 178.105 176.300 0.063 0.000 1.143 120 R CA 1.774 57.911 56.100 0.061 0.000 0.968 120 R CB -0.230 30.097 30.300 0.045 0.000 0.863 120 R HN 0.304 nan 8.270 nan 0.000 0.444 121 D N -0.486 119.972 120.400 0.097 0.000 2.149 121 D HA -0.048 4.593 4.640 0.001 0.000 0.201 121 D C 1.654 178.038 176.300 0.140 0.000 0.972 121 D CA 1.296 55.357 54.000 0.102 0.000 0.835 121 D CB -0.107 40.764 40.800 0.117 0.000 0.966 121 D HN 0.285 nan 8.370 nan 0.000 0.476 122 A N 0.670 123.613 122.820 0.205 0.000 1.902 122 A HA -0.131 4.190 4.320 0.001 0.000 0.217 122 A C 2.011 179.690 177.584 0.158 0.000 1.181 122 A CA 0.933 53.139 52.037 0.281 0.000 0.623 122 A CB -0.476 18.708 19.000 0.306 0.000 0.818 122 A HN 0.143 nan 8.150 nan 0.000 0.443 123 L N -0.014 121.273 121.223 0.106 0.000 2.056 123 L HA -0.077 4.264 4.340 0.001 0.000 0.207 123 L C 2.350 179.223 176.870 0.005 0.000 1.078 123 L CA 2.209 57.084 54.840 0.059 0.000 0.749 123 L CB -1.207 40.837 42.059 -0.026 0.000 0.901 123 L HN 0.546 nan 8.230 nan 0.000 0.433 124 K N -0.308 120.079 120.400 -0.021 0.000 2.097 124 K HA -0.154 4.166 4.320 0.001 0.000 0.205 124 K C 0.681 177.202 176.600 -0.132 0.000 1.050 124 K CA 1.425 57.679 56.287 -0.054 0.000 0.938 124 K CB 0.122 32.602 32.500 -0.035 0.000 0.718 124 K HN 0.192 nan 8.250 nan 0.000 0.442 125 D N 0.660 120.920 120.400 -0.232 0.000 2.358 125 D HA -0.031 4.610 4.640 0.001 0.000 0.224 125 D C -0.474 175.364 176.300 -0.770 0.000 1.123 125 D CA 0.131 53.818 54.000 -0.522 0.000 0.833 125 D CB -0.399 40.003 40.800 -0.663 0.000 0.946 125 D HN 0.366 nan 8.370 nan 0.000 0.505 126 N N 0.238 118.719 118.700 -0.365 0.000 2.725 126 N HA -0.241 4.499 4.740 0.001 0.000 0.251 126 N C -0.131 175.276 175.510 -0.171 0.000 1.031 126 N CA -0.055 52.872 53.050 -0.205 0.000 0.720 126 N CB -1.144 37.242 38.487 -0.167 0.000 0.930 126 N HN 0.218 nan 8.380 nan 0.000 0.543 127 F N -0.610 119.387 119.950 0.078 0.000 2.714 127 F HA 0.171 4.699 4.527 0.001 0.000 0.294 127 F C 1.362 177.215 175.800 0.089 0.000 1.120 127 F CA -0.234 57.803 58.000 0.062 0.000 1.398 127 F CB 0.629 39.657 39.000 0.046 0.000 1.120 127 F HN 0.117 nan 8.300 nan 0.000 0.589 128 V N -0.055 120.050 119.914 0.319 0.000 2.539 128 V HA 0.259 4.380 4.120 0.001 0.000 0.292 128 V C 0.118 176.423 176.094 0.351 0.000 1.045 128 V CA -0.332 62.155 62.300 0.312 0.000 0.945 128 V CB 1.529 33.538 31.823 0.310 0.000 0.993 128 V HN 0.082 nan 8.190 nan 0.000 0.464 129 D N 4.293 124.853 120.400 0.268 0.000 2.379 129 D HA 0.177 4.817 4.640 0.001 0.000 0.218 129 D C 0.689 177.186 176.300 0.329 0.000 1.006 129 D CA 0.487 54.609 54.000 0.204 0.000 0.893 129 D CB 0.675 41.533 40.800 0.097 0.000 1.019 129 D HN 0.597 nan 8.370 nan 0.000 0.503 130 R N 0.373 121.075 120.500 0.337 0.000 2.725 130 R HA 0.584 4.925 4.340 0.001 0.000 0.277 130 R C -1.580 174.858 176.300 0.229 0.000 0.987 130 R CA -0.511 55.754 56.100 0.273 0.000 0.901 130 R CB 1.883 32.241 30.300 0.096 0.000 1.207 130 R HN -0.177 nan 8.270 nan 0.000 0.463 131 I N 3.917 124.582 120.570 0.159 0.000 2.410 131 I HA 0.286 4.456 4.170 0.001 0.000 0.286 131 I C -1.229 174.992 176.117 0.173 0.000 1.009 131 I CA -0.797 60.576 61.300 0.120 0.000 1.111 131 I CB 1.579 39.535 38.000 -0.072 0.000 1.262 131 I HN 0.564 nan 8.210 nan 0.000 0.443 132 Y N 6.730 127.183 120.300 0.255 0.000 2.404 132 Y HA 0.414 4.965 4.550 0.002 0.000 0.344 132 Y C -0.083 175.983 175.900 0.276 0.000 0.970 132 Y CA -0.488 57.821 58.100 0.349 0.000 1.180 132 Y CB 1.036 39.752 38.460 0.426 0.000 1.138 132 Y HN 0.368 nan 8.280 nan 0.000 0.510 133 L N 4.233 125.687 121.223 0.385 0.000 2.298 133 L HA 0.493 4.834 4.340 0.001 0.000 0.284 133 L C -0.668 176.317 176.870 0.191 0.000 1.013 133 L CA -0.364 54.580 54.840 0.173 0.000 0.824 133 L CB 1.217 43.341 42.059 0.108 0.000 1.221 133 L HN 0.532 nan 8.230 nan 0.000 0.418 134 T N 5.494 120.122 114.554 0.123 0.000 2.794 134 T HA 0.321 4.672 4.350 0.001 0.000 0.304 134 T C 0.259 174.876 174.700 -0.138 0.000 0.973 134 T CA -0.347 61.714 62.100 -0.065 0.000 0.972 134 T CB -0.090 68.745 68.868 -0.055 0.000 0.952 134 T HN 0.512 nan 8.240 nan 0.000 0.509 135 R N 2.502 122.915 120.500 -0.145 0.000 2.316 135 R HA 0.359 4.700 4.340 0.001 0.000 0.314 135 R C -0.539 175.648 176.300 -0.188 0.000 1.069 135 R CA -0.385 55.641 56.100 -0.123 0.000 0.959 135 R CB 0.523 30.785 30.300 -0.064 0.000 0.987 135 R HN 0.327 nan 8.270 nan 0.000 0.446 136 V N 2.483 122.247 119.914 -0.251 0.000 2.398 136 V HA 0.310 4.431 4.120 0.001 0.000 0.286 136 V C 0.392 176.382 176.094 -0.173 0.000 1.026 136 V CA -0.743 61.338 62.300 -0.365 0.000 0.868 136 V CB 1.675 32.927 31.823 -0.952 0.000 0.982 136 V HN 0.860 nan 8.190 nan 0.000 0.443 137 A N 7.636 130.430 122.820 -0.043 0.000 3.126 137 A HA 0.655 4.976 4.320 0.001 0.000 0.268 137 A C -0.147 177.601 177.584 0.273 0.000 1.605 137 A CA -0.190 51.941 52.037 0.156 0.000 1.305 137 A CB -0.551 18.592 19.000 0.238 0.000 1.160 137 A HN 0.901 nan 8.150 nan 0.000 0.609 138 L N -1.996 119.328 121.223 0.169 0.000 2.476 138 L HA 0.796 5.137 4.340 0.001 0.000 0.269 138 L C -0.611 176.391 176.870 0.219 0.000 0.965 138 L CA -0.584 54.408 54.840 0.253 0.000 0.845 138 L CB 1.999 44.185 42.059 0.212 0.000 1.259 138 L HN 0.189 nan 8.230 nan 0.000 0.403 139 E N 0.970 121.246 120.200 0.126 0.000 2.641 139 E HA 0.203 4.554 4.350 0.001 0.000 0.224 139 E C -0.602 176.057 176.600 0.098 0.000 0.951 139 E CA 0.184 56.606 56.400 0.037 0.000 1.102 139 E CB 0.708 30.085 29.700 -0.539 0.000 1.091 139 E HN 0.706 nan 8.360 nan 0.000 0.507 140 D N 1.509 121.968 120.400 0.099 0.000 2.863 140 D HA 0.242 4.882 4.640 0.001 0.000 0.323 140 D C 0.196 176.474 176.300 -0.037 0.000 1.286 140 D CA -0.051 53.978 54.000 0.048 0.000 0.921 140 D CB 0.368 41.215 40.800 0.078 0.000 1.024 140 D HN 0.296 nan 8.370 nan 0.000 0.505 141 I N -3.554 116.913 120.570 -0.173 0.000 3.191 141 I HA 0.482 4.653 4.170 0.001 0.000 0.313 141 I C -0.400 175.399 176.117 -0.530 0.000 1.193 141 I CA -1.098 60.014 61.300 -0.312 0.000 0.968 141 I CB 2.680 40.477 38.000 -0.340 0.000 1.262 141 I HN -0.300 nan 8.210 nan 0.000 0.456 142 E N 1.460 121.405 120.200 -0.425 0.000 2.331 142 E HA 0.461 4.812 4.350 0.001 0.000 0.272 142 E C -1.886 174.397 176.600 -0.528 0.000 1.036 142 E CA -0.309 55.895 56.400 -0.328 0.000 0.864 142 E CB 1.033 30.637 29.700 -0.160 0.000 1.035 142 E HN 0.395 nan 8.360 nan 0.000 0.408 143 F N 1.304 121.226 119.950 -0.046 0.000 2.576 143 F HA 0.168 4.696 4.527 0.002 0.000 0.313 143 F C 0.446 176.114 175.800 -0.219 0.000 1.078 143 F CA -0.839 57.046 58.000 -0.192 0.000 0.921 143 F CB 1.701 40.525 39.000 -0.294 0.000 1.232 143 F HN 0.428 nan 8.300 nan 0.000 0.459 144 D N -1.770 118.570 120.400 -0.100 0.000 2.520 144 D HA 0.172 4.813 4.640 0.001 0.000 0.223 144 D C -0.332 175.846 176.300 -0.202 0.000 1.186 144 D CA 0.085 54.039 54.000 -0.077 0.000 0.821 144 D CB 0.389 41.182 40.800 -0.011 0.000 1.072 144 D HN 0.292 nan 8.370 nan 0.000 0.518 145 T N 0.069 114.345 114.554 -0.463 0.000 2.928 145 T HA 0.475 4.825 4.350 0.001 0.000 0.296 145 T C -1.356 173.027 174.700 -0.529 0.000 1.000 145 T CA -0.508 61.402 62.100 -0.316 0.000 0.989 145 T CB 1.259 70.054 68.868 -0.121 0.000 1.005 145 T HN -0.051 nan 8.240 nan 0.000 0.442 146 Y N 0.784 121.119 120.300 0.058 0.000 2.524 146 Y HA 0.618 5.169 4.550 0.001 0.000 0.344 146 Y C -0.232 175.752 175.900 0.141 0.000 1.012 146 Y CA -1.618 56.505 58.100 0.038 0.000 1.068 146 Y CB 1.327 39.781 38.460 -0.009 0.000 1.249 146 Y HN 0.706 nan 8.280 nan 0.000 0.468 147 F N 5.851 125.874 119.950 0.122 0.000 2.427 147 F HA 0.418 4.946 4.527 0.001 0.000 0.352 147 F C -2.023 173.784 175.800 0.012 0.000 1.100 147 F CA -2.141 55.885 58.000 0.042 0.000 1.191 147 F CB 0.700 39.650 39.000 -0.083 0.000 1.128 147 F HN 0.273 nan 8.300 nan 0.000 0.533 148 P HA 0.004 nan 4.420 nan 0.000 0.272 148 P C -1.024 175.935 177.300 -0.568 0.000 1.240 148 P CA -0.263 62.548 63.100 -0.482 0.000 0.791 148 P CB 0.521 31.986 31.700 -0.391 0.000 0.978 149 E N 0.824 120.840 120.200 -0.307 0.000 2.558 149 E HA 0.030 4.381 4.350 0.001 0.000 0.255 149 E C 0.403 176.830 176.600 -0.287 0.000 0.968 149 E CA 0.352 56.615 56.400 -0.228 0.000 0.939 149 E CB -0.204 29.416 29.700 -0.133 0.000 0.921 149 E HN 0.325 nan 8.360 nan 0.000 0.477 150 I N 5.664 126.071 120.570 -0.272 0.000 2.683 150 I HA -0.035 4.136 4.170 0.001 0.000 0.286 150 I C -1.701 174.343 176.117 -0.121 0.000 1.175 150 I CA -1.328 59.783 61.300 -0.314 0.000 1.429 150 I CB -0.036 37.699 38.000 -0.441 0.000 1.371 150 I HN 0.171 nan 8.210 nan 0.000 0.569 151 P HA 0.111 nan 4.420 nan 0.000 0.274 151 P C 0.335 177.754 177.300 0.198 0.000 1.237 151 P CA -0.395 62.775 63.100 0.116 0.000 0.793 151 P CB 0.597 32.417 31.700 0.200 0.000 0.977 152 E N 0.164 120.434 120.200 0.118 0.000 2.130 152 E HA -0.201 4.150 4.350 0.001 0.000 0.196 152 E C 1.460 178.121 176.600 0.102 0.000 0.998 152 E CA 1.916 58.377 56.400 0.103 0.000 0.806 152 E CB -0.610 29.124 29.700 0.056 0.000 0.738 152 E HN 0.642 nan 8.360 nan 0.000 0.459 153 T N -1.020 113.573 114.554 0.064 0.000 3.052 153 T HA -0.146 4.205 4.350 0.001 0.000 0.270 153 T C 0.395 174.999 174.700 -0.161 0.000 1.147 153 T CA 0.569 62.627 62.100 -0.070 0.000 1.089 153 T CB -0.346 68.420 68.868 -0.171 0.000 0.875 153 T HN -0.088 nan 8.240 nan 0.000 0.541 154 F N 0.527 120.521 119.950 0.074 0.000 2.480 154 F HA 0.702 5.229 4.527 0.001 0.000 0.329 154 F C -0.030 175.905 175.800 0.225 0.000 1.091 154 F CA -1.468 56.618 58.000 0.143 0.000 0.972 154 F CB 1.650 40.719 39.000 0.116 0.000 1.150 154 F HN -0.069 nan 8.300 nan 0.000 0.467 155 L N 4.448 125.934 121.223 0.438 0.000 2.401 155 L HA 0.476 4.817 4.340 0.001 0.000 0.266 155 L C -2.555 174.440 176.870 0.208 0.000 0.991 155 L CA -2.228 52.802 54.840 0.317 0.000 0.818 155 L CB 2.778 44.921 42.059 0.140 0.000 1.321 155 L HN 0.312 nan 8.230 nan 0.000 0.413 156 P HA 0.022 nan 4.420 nan 0.000 0.271 156 P C 0.205 177.358 177.300 -0.245 0.000 1.226 156 P CA 0.001 62.751 63.100 -0.583 0.000 0.765 156 P CB 1.482 32.832 31.700 -0.583 0.000 0.835 157 V N 1.408 121.211 119.914 -0.185 0.000 3.502 157 V HA 0.405 4.525 4.120 0.001 0.000 0.288 157 V C -0.359 175.776 176.094 0.067 0.000 1.461 157 V CA 0.105 62.383 62.300 -0.036 0.000 1.029 157 V CB -0.669 31.174 31.823 0.034 0.000 0.843 157 V HN 0.434 nan 8.190 nan 0.000 0.438 158 Y N 0.495 120.723 120.300 -0.121 0.000 2.581 158 Y HA 0.756 5.307 4.550 0.001 0.000 0.337 158 Y C -1.177 174.705 175.900 -0.030 0.000 1.108 158 Y CA -1.234 56.840 58.100 -0.043 0.000 1.033 158 Y CB 2.187 40.660 38.460 0.021 0.000 1.318 158 Y HN 0.207 nan 8.280 nan 0.000 0.459 159 M N 5.629 124.683 119.600 -0.911 0.000 2.255 159 M HA 0.422 4.902 4.480 0.001 0.000 0.275 159 M C -1.479 174.307 176.300 -0.857 0.000 1.050 159 M CA -0.397 54.526 55.300 -0.629 0.000 0.978 159 M CB 1.601 34.112 32.600 -0.149 0.000 1.761 159 M HN 0.839 nan 8.290 nan 0.000 0.479 160 S N 3.531 118.854 115.700 -0.628 0.000 2.655 160 S HA 0.464 4.935 4.470 0.001 0.000 0.265 160 S C -0.160 174.296 174.600 -0.241 0.000 1.240 160 S CA -0.622 57.424 58.200 -0.257 0.000 0.986 160 S CB 0.914 64.291 63.200 0.295 0.000 0.985 160 S HN 0.822 nan 8.310 nan 0.000 0.562 161 Q N 0.026 119.693 119.800 -0.222 0.000 2.584 161 Q HA 0.271 4.612 4.340 0.001 0.000 0.235 161 Q C -0.627 175.033 176.000 -0.566 0.000 1.079 161 Q CA -0.359 55.238 55.803 -0.343 0.000 0.977 161 Q CB -0.314 28.324 28.738 -0.167 0.000 1.293 161 Q HN 0.596 nan 8.270 nan 0.000 0.553 162 T N 1.706 115.937 114.554 -0.538 0.000 2.884 162 T HA 0.372 4.723 4.350 0.001 0.000 0.298 162 T C -0.767 173.541 174.700 -0.652 0.000 0.998 162 T CA -0.083 61.719 62.100 -0.497 0.000 1.124 162 T CB 0.013 68.726 68.868 -0.258 0.000 0.931 162 T HN 0.349 nan 8.240 nan 0.000 0.531 163 F N 0.561 120.217 119.950 -0.491 0.000 2.594 163 F HA 0.640 5.168 4.527 0.002 0.000 0.335 163 F C 0.365 175.800 175.800 -0.608 0.000 1.058 163 F CA -0.992 56.690 58.000 -0.530 0.000 0.981 163 F CB 1.319 39.950 39.000 -0.615 0.000 1.289 163 F HN 0.487 nan 8.300 nan 0.000 0.490 164 C N 0.728 120.031 119.300 0.006 0.000 2.498 164 C HA 0.842 5.303 4.460 0.001 0.000 0.316 164 C C -0.972 174.199 174.990 0.302 0.000 1.209 164 C CA -0.052 59.043 59.018 0.128 0.000 1.518 164 C CB 0.672 28.465 27.740 0.088 0.000 2.147 164 C HN 0.821 nan 8.230 nan 0.000 0.483 165 T N 4.649 119.403 114.554 0.334 0.000 3.031 165 T HA 0.367 4.718 4.350 0.001 0.000 0.305 165 T C -0.508 174.276 174.700 0.139 0.000 0.985 165 T CA -0.492 61.748 62.100 0.233 0.000 1.008 165 T CB 0.988 69.981 68.868 0.208 0.000 1.005 165 T HN 0.805 nan 8.240 nan 0.000 0.444 166 K N 3.067 123.527 120.400 0.101 0.000 3.156 166 K HA -0.280 4.041 4.320 0.001 0.000 0.266 166 K C 0.480 177.117 176.600 0.060 0.000 0.966 166 K CA 0.895 57.223 56.287 0.069 0.000 0.719 166 K CB -1.602 30.934 32.500 0.061 0.000 1.333 166 K HN 0.928 nan 8.250 nan 0.000 0.468 167 N N -1.782 116.954 118.700 0.061 0.000 2.936 167 N HA -0.220 4.521 4.740 0.001 0.000 0.236 167 N C -0.367 175.177 175.510 0.056 0.000 0.930 167 N CA 1.122 54.197 53.050 0.041 0.000 0.966 167 N CB -0.727 37.767 38.487 0.012 0.000 1.090 167 N HN 0.373 nan 8.380 nan 0.000 0.592 168 I N 1.386 122.010 120.570 0.090 0.000 2.325 168 I HA 0.165 4.336 4.170 0.001 0.000 0.291 168 I C 0.322 176.541 176.117 0.171 0.000 1.019 168 I CA -0.126 61.236 61.300 0.104 0.000 1.302 168 I CB 1.330 39.371 38.000 0.068 0.000 1.401 168 I HN -0.010 nan 8.210 nan 0.000 0.485 169 S N 5.851 121.618 115.700 0.110 0.000 2.562 169 S HA 0.556 5.027 4.470 0.001 0.000 0.275 169 S C -0.813 173.838 174.600 0.084 0.000 1.281 169 S CA -0.397 57.830 58.200 0.045 0.000 1.045 169 S CB 0.725 63.937 63.200 0.020 0.000 0.962 169 S HN 0.484 nan 8.310 nan 0.000 0.503 170 Y N -1.052 119.184 120.300 -0.108 0.000 2.544 170 Y HA 0.663 5.214 4.550 0.002 0.000 0.342 170 Y C -0.915 174.831 175.900 -0.256 0.000 1.062 170 Y CA -1.518 56.433 58.100 -0.249 0.000 1.023 170 Y CB 0.584 38.801 38.460 -0.405 0.000 1.308 170 Y HN 0.310 nan 8.280 nan 0.000 0.457 171 D N 1.655 121.921 120.400 -0.223 0.000 2.340 171 D HA 0.501 5.142 4.640 0.001 0.000 0.251 171 D C -0.767 175.255 176.300 -0.463 0.000 1.080 171 D CA -0.066 53.795 54.000 -0.231 0.000 0.971 171 D CB 1.117 41.819 40.800 -0.163 0.000 1.137 171 D HN 0.483 nan 8.370 nan 0.000 0.475 172 F N -0.249 119.732 119.950 0.051 0.000 2.613 172 F HA 0.668 5.196 4.527 0.001 0.000 0.342 172 F C 0.218 176.067 175.800 0.081 0.000 1.066 172 F CA -1.053 56.956 58.000 0.014 0.000 1.002 172 F CB 1.647 40.504 39.000 -0.239 0.000 1.319 172 F HN -0.068 nan 8.300 nan 0.000 0.495 173 M N 1.796 121.639 119.600 0.406 0.000 2.389 173 M HA 0.400 4.881 4.480 0.001 0.000 0.287 173 M C -2.352 174.138 176.300 0.316 0.000 1.063 173 M CA -0.041 55.418 55.300 0.265 0.000 0.913 173 M CB 1.730 34.422 32.600 0.152 0.000 1.883 173 M HN 0.555 nan 8.290 nan 0.000 0.508 174 I N 3.809 124.491 120.570 0.186 0.000 2.474 174 I HA 0.593 4.764 4.170 0.001 0.000 0.294 174 I C -1.334 174.734 176.117 -0.082 0.000 1.005 174 I CA -0.556 60.798 61.300 0.090 0.000 1.113 174 I CB 1.833 39.846 38.000 0.021 0.000 1.289 174 I HN 0.479 nan 8.210 nan 0.000 0.436 175 F N 2.934 122.915 119.950 0.053 0.000 2.563 175 F HA 0.516 5.044 4.527 0.002 0.000 0.316 175 F C -0.024 175.909 175.800 0.221 0.000 1.076 175 F CA -0.758 57.335 58.000 0.155 0.000 0.921 175 F CB 1.929 41.036 39.000 0.178 0.000 1.209 175 F HN 0.313 nan 8.300 nan 0.000 0.462 176 E N 1.721 122.171 120.200 0.417 0.000 2.210 176 E HA 0.249 4.600 4.350 0.001 0.000 0.266 176 E C -0.918 175.756 176.600 0.124 0.000 0.883 176 E CA -0.838 55.716 56.400 0.257 0.000 0.761 176 E CB 1.429 31.198 29.700 0.115 0.000 1.156 176 E HN 0.331 nan 8.360 nan 0.000 0.412 177 K N 3.083 123.379 120.400 -0.173 0.000 2.412 177 K HA 0.015 4.336 4.320 0.001 0.000 0.284 177 K C -0.427 176.004 176.600 -0.282 0.000 1.046 177 K CA -0.085 55.781 56.287 -0.701 0.000 0.999 177 K CB 0.515 32.578 32.500 -0.729 0.000 0.941 177 K HN 0.456 nan 8.250 nan 0.000 0.474 178 Q N 2.261 121.923 119.800 -0.230 0.000 2.306 178 Q HA 0.039 4.380 4.340 0.001 0.000 0.241 178 Q C 0.090 176.025 176.000 -0.109 0.000 0.948 178 Q CA 0.397 56.134 55.803 -0.109 0.000 0.886 178 Q CB 1.544 30.248 28.738 -0.058 0.000 1.227 178 Q HN 0.625 nan 8.270 nan 0.000 0.457 179 E N 0.450 120.611 120.200 -0.066 0.000 2.568 179 E HA 0.283 4.634 4.350 0.001 0.000 0.220 179 E C -0.898 175.680 176.600 -0.036 0.000 0.869 179 E CA 0.236 56.602 56.400 -0.056 0.000 1.268 179 E CB 0.629 30.301 29.700 -0.048 0.000 1.252 179 E HN 0.525 nan 8.360 nan 0.000 0.606 193 L N 1.522 122.733 121.223 -0.019 0.000 2.354 193 L HA 0.521 4.862 4.340 0.001 0.000 0.269 193 L C 1.103 177.964 176.870 -0.015 0.000 1.005 193 L CA -0.113 54.717 54.840 -0.017 0.000 0.819 193 L CB 1.742 43.792 42.059 -0.015 0.000 1.311 193 L HN 0.725 nan 8.230 nan 0.000 0.423 194 K N 0.570 120.961 120.400 -0.014 0.000 2.057 194 K HA -0.131 4.190 4.320 0.001 0.000 0.206 194 K C 1.762 178.355 176.600 -0.012 0.000 1.050 194 K CA 1.654 57.933 56.287 -0.013 0.000 0.935 194 K CB 0.393 32.885 32.500 -0.012 0.000 0.715 194 K HN 0.798 nan 8.250 nan 0.000 0.439 195 S N 0.957 116.651 115.700 -0.011 0.000 2.370 195 S HA -0.171 4.300 4.470 0.001 0.000 0.226 195 S C 2.020 176.615 174.600 -0.009 0.000 1.033 195 S CA 1.263 59.458 58.200 -0.009 0.000 1.011 195 S CB -0.596 62.598 63.200 -0.009 0.000 0.852 195 S HN 0.288 nan 8.310 nan 0.000 0.457 196 I N 2.268 122.832 120.570 -0.009 0.000 2.353 196 I HA -0.124 4.047 4.170 0.001 0.000 0.248 196 I C 2.015 178.128 176.117 -0.008 0.000 1.119 196 I CA 1.377 62.673 61.300 -0.008 0.000 1.417 196 I CB -0.394 37.601 38.000 -0.008 0.000 1.078 196 I HN 0.246 nan 8.210 nan 0.000 0.421 197 D N 0.727 121.121 120.400 -0.011 0.000 2.149 197 D HA -0.147 4.493 4.640 0.001 0.000 0.201 197 D C 1.655 177.949 176.300 -0.011 0.000 0.972 197 D CA 1.071 55.064 54.000 -0.013 0.000 0.835 197 D CB -0.309 40.480 40.800 -0.019 0.000 0.966 197 D HN 0.270 nan 8.370 nan 0.000 0.476 198 D N 0.236 120.630 120.400 -0.010 0.000 2.117 198 D HA -0.093 4.548 4.640 0.001 0.000 0.197 198 D C 1.986 178.282 176.300 -0.006 0.000 0.987 198 D CA 1.045 55.040 54.000 -0.008 0.000 0.829 198 D CB -0.359 40.436 40.800 -0.008 0.000 0.961 198 D HN 0.107 nan 8.370 nan 0.000 0.460 199 T N 0.262 114.813 114.554 -0.005 0.000 2.701 199 T HA -0.087 4.264 4.350 0.001 0.000 0.263 199 T C 2.231 176.930 174.700 -0.002 0.000 1.040 199 T CA 0.893 62.991 62.100 -0.003 0.000 1.147 199 T CB -0.383 68.483 68.868 -0.003 0.000 0.865 199 T HN -0.056 nan 8.240 nan 0.000 0.426 200 V N 2.202 122.115 119.914 -0.001 0.000 2.380 200 V HA -0.196 3.925 4.120 0.001 0.000 0.251 200 V C 2.237 178.333 176.094 0.003 0.000 1.063 200 V CA 1.810 64.111 62.300 0.002 0.000 1.055 200 V CB -0.627 31.198 31.823 0.002 0.000 0.657 200 V HN 0.436 nan 8.190 nan 0.000 0.455 201 D N -0.394 120.006 120.400 -0.000 0.000 2.149 201 D HA -0.080 4.561 4.640 0.001 0.000 0.201 201 D C 1.928 178.228 176.300 0.001 0.000 0.972 201 D CA 0.781 54.781 54.000 0.000 0.000 0.835 201 D CB -0.131 40.666 40.800 -0.004 0.000 0.966 201 D HN 0.235 nan 8.370 nan 0.000 0.476 202 L N 0.242 121.465 121.223 0.000 0.000 2.156 202 L HA -0.033 4.308 4.340 0.001 0.000 0.208 202 L C 2.041 178.912 176.870 0.002 0.000 1.095 202 L CA 0.822 55.662 54.840 0.000 0.000 0.770 202 L CB -0.811 41.247 42.059 -0.001 0.000 0.914 202 L HN 0.070 nan 8.230 nan 0.000 0.439 203 L N -0.503 120.722 121.223 0.003 0.000 2.156 203 L HA 0.010 4.350 4.340 0.001 0.000 0.208 203 L C 2.448 179.322 176.870 0.008 0.000 1.095 203 L CA 1.647 56.490 54.840 0.005 0.000 0.770 203 L CB -1.630 40.431 42.059 0.005 0.000 0.914 203 L HN 0.268 nan 8.230 nan 0.000 0.439 204 G N -1.195 107.610 108.800 0.009 0.000 2.418 204 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 204 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 204 G C 1.539 176.445 174.900 0.010 0.000 1.158 204 G CA 0.572 45.679 45.100 0.012 0.000 0.771 204 G HN 0.408 nan 8.290 nan 0.000 0.545 205 E N 0.034 120.238 120.200 0.006 0.000 2.031 205 E HA -0.063 4.288 4.350 0.001 0.000 0.193 205 E C 2.516 179.119 176.600 0.005 0.000 0.994 205 E CA 0.717 57.120 56.400 0.005 0.000 0.800 205 E CB -0.157 29.545 29.700 0.002 0.000 0.752 205 E HN 0.476 nan 8.360 nan 0.000 0.447 206 I N 1.042 121.615 120.570 0.005 0.000 2.127 206 I HA -0.312 3.858 4.170 0.001 0.000 0.241 206 I C 2.489 178.610 176.117 0.006 0.000 1.075 206 I CA 1.359 62.662 61.300 0.004 0.000 1.334 206 I CB -0.292 37.711 38.000 0.004 0.000 1.040 206 I HN 0.107 nan 8.210 nan 0.000 0.405 207 A N 0.041 122.866 122.820 0.008 0.000 1.930 207 A HA 0.245 4.566 4.320 0.001 0.000 0.215 207 A C 1.773 179.364 177.584 0.012 0.000 1.176 207 A CA 1.105 53.148 52.037 0.010 0.000 0.632 207 A CB -1.002 18.006 19.000 0.012 0.000 0.819 207 A HN 0.563 nan 8.150 nan 0.000 0.445 208 G N -0.323 108.484 108.800 0.012 0.000 2.582 208 G HA2 -0.352 3.609 3.960 0.001 0.000 0.288 208 G HA3 -0.352 3.609 3.960 0.001 0.000 0.288 208 G C 0.838 175.749 174.900 0.018 0.000 1.247 208 G CA 0.346 45.454 45.100 0.013 0.000 0.972 208 G HN 0.683 nan 8.290 nan 0.000 0.557 209 I N 1.139 121.718 120.570 0.016 0.000 2.381 209 I HA -0.260 3.911 4.170 0.001 0.000 0.255 209 I C 2.950 179.082 176.117 0.025 0.000 1.140 209 I CA 2.215 63.527 61.300 0.020 0.000 1.404 209 I CB -0.359 37.650 38.000 0.015 0.000 1.075 209 I HN 0.435 nan 8.210 nan 0.000 0.433 210 R N 0.680 121.193 120.500 0.021 0.000 2.115 210 R HA -0.075 4.265 4.340 0.001 0.000 0.230 210 R C 1.219 177.535 176.300 0.026 0.000 1.111 210 R CA 0.590 56.703 56.100 0.021 0.000 0.976 210 R CB -0.185 30.124 30.300 0.015 0.000 0.870 210 R HN 0.216 nan 8.270 nan 0.000 0.445 211 K N 1.413 121.830 120.400 0.028 0.000 2.312 211 K HA 0.031 4.352 4.320 0.001 0.000 0.287 211 K C 1.004 177.634 176.600 0.050 0.000 1.062 211 K CA -0.037 56.269 56.287 0.031 0.000 0.934 211 K CB 0.824 33.340 32.500 0.026 0.000 1.027 211 K HN -0.064 nan 8.250 nan 0.000 0.478 212 M N 3.801 123.434 119.600 0.055 0.000 2.108 212 M HA -0.136 4.345 4.480 0.001 0.000 0.261 212 M C 1.694 178.071 176.300 0.130 0.000 1.066 212 M CA 2.312 57.670 55.300 0.096 0.000 1.107 212 M CB -0.359 32.277 32.600 0.061 0.000 1.356 212 M HN 0.998 nan 8.290 nan 0.000 0.406 213 G N -0.041 108.801 108.800 0.070 0.000 2.550 213 G HA2 -0.310 3.651 3.960 0.001 0.000 0.222 213 G HA3 -0.310 3.651 3.960 0.001 0.000 0.222 213 G C 1.048 176.007 174.900 0.098 0.000 1.113 213 G CA 1.719 46.865 45.100 0.077 0.000 0.748 213 G HN 0.507 nan 8.290 nan 0.000 0.585 214 N N -0.326 118.421 118.700 0.078 0.000 2.354 214 N HA 0.054 4.794 4.740 0.001 0.000 0.179 214 N C 2.242 177.786 175.510 0.057 0.000 1.021 214 N CA 0.369 53.454 53.050 0.058 0.000 0.887 214 N CB -0.117 38.393 38.487 0.038 0.000 0.974 214 N HN 0.264 nan 8.380 nan 0.000 0.437 215 R N -0.477 120.072 120.500 0.082 0.000 2.189 215 R HA 0.066 4.407 4.340 0.001 0.000 0.218 215 R C 0.136 176.395 176.300 -0.069 0.000 1.074 215 R CA 0.772 56.888 56.100 0.027 0.000 0.991 215 R CB 0.066 30.405 30.300 0.065 0.000 0.883 215 R HN 0.415 nan 8.270 nan 0.000 0.457 216 H N 0.802 119.877 119.070 0.009 0.000 2.421 216 H HA 0.200 4.756 4.556 -0.000 0.000 0.241 216 H C -0.407 174.914 175.328 -0.011 0.000 1.428 216 H CA -0.309 55.736 56.048 -0.004 0.000 1.136 216 H CB 0.306 30.069 29.762 0.000 0.000 1.612 216 H HN -0.062 nan 8.280 nan 0.000 0.537 217 K N 1.017 121.447 120.400 0.051 0.000 2.436 217 K HA -0.028 4.293 4.320 0.001 0.000 0.275 217 K C 0.164 176.763 176.600 -0.002 0.000 0.999 217 K CA -0.008 56.304 56.287 0.041 0.000 0.980 217 K CB 0.917 33.427 32.500 0.017 0.000 0.919 217 K HN 0.167 nan 8.250 nan 0.000 0.484 218 F N 4.048 123.953 119.950 -0.075 0.000 2.607 218 F HA 0.028 4.555 4.527 -0.000 0.000 0.374 218 F C -1.736 173.944 175.800 -0.199 0.000 1.104 218 F CA -1.257 56.650 58.000 -0.155 0.000 1.296 218 F CB 0.343 39.236 39.000 -0.180 0.000 1.085 218 F HN 0.364 nan 8.300 nan 0.000 0.584 219 P HA 0.083 nan 4.420 nan 0.000 0.271 219 P C -1.321 175.895 177.300 -0.140 0.000 1.216 219 P CA -0.247 62.623 63.100 -0.383 0.000 0.776 219 P CB 0.513 31.909 31.700 -0.507 0.000 0.881 220 K N 1.745 122.114 120.400 -0.052 0.000 2.401 220 K HA -0.039 4.282 4.320 0.001 0.000 0.278 220 K C 1.473 178.095 176.600 0.037 0.000 1.018 220 K CA 0.183 56.473 56.287 0.005 0.000 0.981 220 K CB 0.212 32.710 32.500 -0.004 0.000 0.933 220 K HN 0.487 nan 8.250 nan 0.000 0.477 221 E N 3.166 123.404 120.200 0.064 0.000 2.200 221 E HA -0.350 4.001 4.350 0.001 0.000 0.211 221 E C 1.262 177.918 176.600 0.094 0.000 1.048 221 E CA 2.145 58.608 56.400 0.106 0.000 0.851 221 E CB 0.118 29.856 29.700 0.063 0.000 0.747 221 E HN 0.671 nan 8.360 nan 0.000 0.462 222 E N 1.057 121.287 120.200 0.050 0.000 2.478 222 E HA -0.160 4.191 4.350 0.001 0.000 0.198 222 E C 1.792 178.411 176.600 0.032 0.000 1.046 222 E CA 1.284 57.704 56.400 0.033 0.000 0.870 222 E CB -0.296 29.412 29.700 0.013 0.000 0.818 222 E HN 0.779 nan 8.360 nan 0.000 0.527 223 I N -3.742 116.856 120.570 0.047 0.000 3.966 223 I HA 0.366 4.537 4.170 0.001 0.000 0.324 223 I C -0.372 175.805 176.117 0.101 0.000 1.517 223 I CA -0.892 60.429 61.300 0.035 0.000 1.117 223 I CB -0.043 37.951 38.000 -0.010 0.000 1.190 223 I HN -0.184 nan 8.210 nan 0.000 0.466 224 Y N 2.971 123.245 120.300 -0.042 0.000 2.331 224 Y HA 0.387 4.938 4.550 0.003 0.000 0.338 224 Y C 0.457 176.341 175.900 -0.026 0.000 0.976 224 Y CA -0.928 57.142 58.100 -0.049 0.000 1.137 224 Y CB 0.863 39.310 38.460 -0.021 0.000 1.172 224 Y HN 0.165 nan 8.280 nan 0.000 0.478 225 N N 3.845 122.460 118.700 -0.142 0.000 2.454 225 N HA -0.072 4.669 4.740 0.001 0.000 0.260 225 N C -0.520 174.891 175.510 -0.166 0.000 1.218 225 N CA 1.149 54.134 53.050 -0.109 0.000 0.904 225 N CB 0.568 39.036 38.487 -0.032 0.000 1.065 225 N HN 0.920 nan 8.380 nan 0.000 0.462 226 T N 3.630 118.147 114.554 -0.063 0.000 3.287 226 T HA -0.074 4.277 4.350 0.001 0.000 0.428 226 T C -1.907 172.710 174.700 -0.140 0.000 0.770 226 T CA -0.024 62.044 62.100 -0.053 0.000 2.165 226 T CB -0.809 68.074 68.868 0.024 0.000 1.677 226 T HN 0.617 nan 8.240 nan 0.000 0.633 227 P HA -0.117 nan 4.420 nan 0.000 0.218 227 P C 1.721 179.003 177.300 -0.030 0.000 1.148 227 P CA 1.335 64.440 63.100 0.007 0.000 0.822 227 P CB -0.033 31.718 31.700 0.085 0.000 0.784 228 S N -1.135 114.538 115.700 -0.046 0.000 2.474 228 S HA -0.045 4.426 4.470 0.001 0.000 0.235 228 S C 0.992 175.529 174.600 -0.105 0.000 0.997 228 S CA 0.459 58.629 58.200 -0.050 0.000 0.949 228 S CB -1.114 62.077 63.200 -0.016 0.000 0.766 228 S HN 0.087 nan 8.310 nan 0.000 0.517 229 I N 2.411 122.883 120.570 -0.164 0.000 2.294 229 I HA 0.261 4.432 4.170 0.001 0.000 0.295 229 I C 1.382 177.331 176.117 -0.281 0.000 1.098 229 I CA -0.242 60.925 61.300 -0.221 0.000 1.277 229 I CB 0.535 38.353 38.000 -0.303 0.000 1.434 229 I HN 0.206 nan 8.210 nan 0.000 0.498 230 R N 3.622 123.931 120.500 -0.318 0.000 2.140 230 R HA 0.197 4.538 4.340 0.001 0.000 0.200 230 R C 0.795 176.623 176.300 -0.786 0.000 1.069 230 R CA 0.868 56.602 56.100 -0.611 0.000 1.088 230 R CB 0.285 30.008 30.300 -0.961 0.000 1.012 230 R HN 0.464 nan 8.270 nan 0.000 0.500 231 F N -1.195 118.754 119.950 -0.000 0.000 2.706 231 F HA 0.372 4.900 4.527 0.001 0.000 0.313 231 F C 1.142 176.976 175.800 0.057 0.000 1.096 231 F CA -0.389 57.624 58.000 0.021 0.000 1.219 231 F CB 1.425 40.438 39.000 0.021 0.000 1.051 231 F HN -0.013 nan 8.300 nan 0.000 0.568 232 G N 0.982 109.865 108.800 0.137 0.000 4.757 232 G HA2 0.211 4.172 3.960 0.001 0.000 0.303 232 G HA3 0.211 4.172 3.960 0.001 0.000 0.303 232 G C 0.223 175.082 174.900 -0.069 0.000 1.318 232 G CA -0.474 44.763 45.100 0.228 0.000 1.020 232 G HN 0.080 nan 8.290 nan 0.000 0.589 233 R N 0.859 121.250 120.500 -0.183 0.000 4.496 233 R HA 0.138 4.479 4.340 0.001 0.000 0.211 233 R C 0.836 177.083 176.300 -0.088 0.000 1.738 233 R CA -0.181 55.685 56.100 -0.391 0.000 1.528 233 R CB 0.439 30.334 30.300 -0.675 0.000 1.414 233 R HN 0.508 nan 8.270 nan 0.000 0.812 234 E N 0.427 120.585 120.200 -0.069 0.000 2.190 234 E HA -0.092 4.259 4.350 0.001 0.000 0.191 234 E C 0.240 176.634 176.600 -0.345 0.000 0.978 234 E CA 0.023 56.301 56.400 -0.202 0.000 0.839 234 E CB 0.294 29.926 29.700 -0.113 0.000 0.787 234 E HN 0.358 nan 8.360 nan 0.000 0.473 235 H N 0.541 119.463 119.070 -0.246 0.000 3.187 235 H HA -0.143 4.414 4.556 0.002 0.000 0.286 235 H C -0.078 175.025 175.328 -0.375 0.000 0.944 235 H CA 0.616 56.435 56.048 -0.381 0.000 1.429 235 H CB -0.054 29.387 29.762 -0.535 0.000 1.483 235 H HN 0.198 nan 8.280 nan 0.000 0.555 236 Y N 2.766 123.254 120.300 0.313 0.000 2.569 236 Y HA -0.183 4.367 4.550 0.001 0.000 0.293 236 Y C 2.402 178.446 175.900 0.240 0.000 1.144 236 Y CA 1.204 59.450 58.100 0.243 0.000 1.321 236 Y CB -0.006 38.664 38.460 0.350 0.000 0.982 236 Y HN 0.694 nan 8.280 nan 0.000 0.558 237 E N -0.139 120.009 120.200 -0.086 0.000 2.333 237 E HA -0.192 4.159 4.350 0.001 0.000 0.198 237 E C 1.193 177.700 176.600 -0.156 0.000 1.007 237 E CA 0.839 57.136 56.400 -0.172 0.000 0.845 237 E CB -0.240 28.901 29.700 -0.931 0.000 0.766 237 E HN 0.422 nan 8.360 nan 0.000 0.507 238 F N 0.948 120.786 119.950 -0.186 0.000 2.407 238 F HA -0.073 4.455 4.527 0.002 0.000 0.299 238 F C 2.330 178.073 175.800 -0.095 0.000 1.097 238 F CA 0.748 58.649 58.000 -0.164 0.000 1.422 238 F CB -0.180 38.689 39.000 -0.218 0.000 1.067 238 F HN 0.061 nan 8.300 nan 0.000 0.539 239 Q N -1.156 118.703 119.800 0.099 0.000 2.226 239 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 239 Q C 2.030 178.062 176.000 0.053 0.000 0.975 239 Q CA 1.538 57.330 55.803 -0.019 0.000 0.866 239 Q CB -0.625 27.948 28.738 -0.275 0.000 0.915 239 Q HN 0.608 nan 8.270 nan 0.000 0.440 240 Y N 0.419 120.773 120.300 0.089 0.000 2.347 240 Y HA -0.010 4.541 4.550 0.002 0.000 0.294 240 Y C 1.906 177.847 175.900 0.068 0.000 1.117 240 Y CA 0.619 58.802 58.100 0.138 0.000 1.184 240 Y CB -0.024 38.582 38.460 0.242 0.000 1.047 240 Y HN -0.069 nan 8.280 nan 0.000 0.546 241 L N 0.031 121.235 121.223 -0.031 0.000 2.109 241 L HA -0.126 4.215 4.340 0.001 0.000 0.207 241 L C 1.636 178.431 176.870 -0.127 0.000 1.086 241 L CA 1.202 55.963 54.840 -0.132 0.000 0.760 241 L CB -0.412 41.666 42.059 0.032 0.000 0.910 241 L HN 0.141 nan 8.230 nan 0.000 0.437 242 D N -0.104 120.268 120.400 -0.046 0.000 2.224 242 D HA -0.136 4.505 4.640 0.001 0.000 0.205 242 D C 2.004 178.254 176.300 -0.083 0.000 0.965 242 D CA 0.695 54.683 54.000 -0.020 0.000 0.852 242 D CB -0.032 40.783 40.800 0.025 0.000 0.947 242 D HN 0.084 nan 8.370 nan 0.000 0.494 243 L N 0.373 121.518 121.223 -0.129 0.000 1.994 243 L HA -0.132 4.209 4.340 0.001 0.000 0.208 243 L C 1.950 178.712 176.870 -0.179 0.000 1.071 243 L CA 1.384 56.138 54.840 -0.144 0.000 0.745 243 L CB -0.768 41.207 42.059 -0.139 0.000 0.892 243 L HN -0.028 nan 8.230 nan 0.000 0.431 244 L N -0.607 120.445 121.223 -0.285 0.000 2.013 244 L HA -0.244 4.097 4.340 0.001 0.000 0.212 244 L C 2.647 179.433 176.870 -0.139 0.000 1.073 244 L CA 2.100 56.792 54.840 -0.245 0.000 0.753 244 L CB -1.085 40.771 42.059 -0.338 0.000 0.890 244 L HN 0.333 nan 8.230 nan 0.000 0.432 245 S N -1.067 114.568 115.700 -0.108 0.000 2.368 245 S HA -0.173 4.298 4.470 0.001 0.000 0.225 245 S C 1.993 176.523 174.600 -0.116 0.000 1.030 245 S CA 1.063 59.219 58.200 -0.072 0.000 0.999 245 S CB -0.274 62.941 63.200 0.025 0.000 0.844 245 S HN 0.393 nan 8.310 nan 0.000 0.459 246 R N 0.424 120.843 120.500 -0.134 0.000 2.105 246 R HA -0.084 4.257 4.340 0.001 0.000 0.239 246 R C 2.469 178.710 176.300 -0.099 0.000 1.135 246 R CA 1.546 57.562 56.100 -0.140 0.000 0.967 246 R CB -0.607 29.621 30.300 -0.120 0.000 0.861 246 R HN 0.466 nan 8.270 nan 0.000 0.442 247 V N -0.183 119.683 119.914 -0.080 0.000 2.446 247 V HA -0.087 4.034 4.120 0.001 0.000 0.244 247 V C 1.869 177.934 176.094 -0.049 0.000 1.039 247 V CA 1.087 63.362 62.300 -0.041 0.000 1.045 247 V CB -0.259 31.559 31.823 -0.008 0.000 0.681 247 V HN 0.096 nan 8.190 nan 0.000 0.459 248 L N 0.912 122.083 121.223 -0.086 0.000 2.137 248 L HA -0.179 4.162 4.340 0.001 0.000 0.213 248 L C 2.517 179.311 176.870 -0.127 0.000 1.085 248 L CA 2.591 57.352 54.840 -0.132 0.000 0.760 248 L CB -1.170 40.822 42.059 -0.111 0.000 0.893 248 L HN 0.661 nan 8.230 nan 0.000 0.434 249 E N -0.435 119.704 120.200 -0.100 0.000 2.045 249 E HA -0.072 4.279 4.350 0.001 0.000 0.190 249 E C 1.620 178.183 176.600 -0.063 0.000 0.968 249 E CA 1.385 57.730 56.400 -0.091 0.000 0.813 249 E CB -0.076 29.553 29.700 -0.118 0.000 0.780 249 E HN 0.520 nan 8.360 nan 0.000 0.455 250 N N -0.281 118.384 118.700 -0.058 0.000 2.236 250 N HA 0.213 4.954 4.740 0.001 0.000 0.196 250 N C 0.014 175.526 175.510 0.004 0.000 1.114 250 N CA 0.418 53.444 53.050 -0.040 0.000 0.859 250 N CB 1.018 39.453 38.487 -0.086 0.000 0.982 250 N HN 0.125 nan 8.380 nan 0.000 0.493 251 G N 0.343 109.169 108.800 0.044 0.000 2.340 251 G HA2 0.423 4.384 3.960 0.001 0.000 0.245 251 G HA3 0.423 4.384 3.960 0.001 0.000 0.245 251 G C -0.016 174.999 174.900 0.192 0.000 1.294 251 G CA -0.410 44.761 45.100 0.120 0.000 0.896 251 G HN 0.265 nan 8.290 nan 0.000 0.522 252 A N 2.482 125.371 122.820 0.115 0.000 2.388 252 A HA 0.468 4.789 4.320 0.001 0.000 0.257 252 A C -0.378 177.248 177.584 0.070 0.000 1.095 252 A CA -0.490 51.606 52.037 0.098 0.000 0.791 252 A CB 0.278 19.294 19.000 0.027 0.000 1.029 252 A HN 0.783 nan 8.150 nan 0.000 0.489 253 Y N 2.662 122.915 120.300 -0.077 0.000 2.359 253 Y HA 0.468 5.018 4.550 0.000 0.000 0.334 253 Y C 0.634 176.406 175.900 -0.213 0.000 1.058 253 Y CA 0.302 58.226 58.100 -0.293 0.000 1.244 253 Y CB 0.489 38.791 38.460 -0.263 0.000 1.187 253 Y HN 0.709 nan 8.280 nan 0.000 0.510 254 R N 4.234 124.270 120.500 -0.773 0.000 2.698 254 R HA 0.350 4.691 4.340 0.001 0.000 0.275 254 R C -1.235 174.697 176.300 -0.614 0.000 1.001 254 R CA -1.212 54.582 56.100 -0.509 0.000 0.896 254 R CB 1.700 31.806 30.300 -0.323 0.000 1.218 254 R HN 0.487 nan 8.270 nan 0.000 0.462 255 E N 2.534 122.520 120.200 -0.357 0.000 2.313 255 E HA 0.182 4.533 4.350 0.001 0.000 0.272 255 E C -0.672 175.816 176.600 -0.187 0.000 1.038 255 E CA -0.113 56.138 56.400 -0.249 0.000 0.863 255 E CB 1.227 30.846 29.700 -0.136 0.000 1.060 255 E HN 0.719 nan 8.360 nan 0.000 0.402 256 N N 0.701 119.319 118.700 -0.137 0.000 2.831 256 N HA 0.206 4.947 4.740 0.001 0.000 0.276 256 N C 0.828 176.320 175.510 -0.031 0.000 1.416 256 N CA -0.579 52.416 53.050 -0.091 0.000 0.799 256 N CB 1.109 39.527 38.487 -0.115 0.000 1.554 256 N HN 0.281 nan 8.380 nan 0.000 0.541 257 R N -0.392 120.105 120.500 -0.005 0.000 2.103 257 R HA -0.118 4.223 4.340 0.001 0.000 0.242 257 R C 1.158 177.477 176.300 0.031 0.000 1.142 257 R CA 1.687 57.798 56.100 0.018 0.000 0.960 257 R CB -1.383 28.941 30.300 0.040 0.000 0.858 257 R HN 0.730 nan 8.270 nan 0.000 0.439 258 T N -1.637 112.945 114.554 0.047 0.000 2.932 258 T HA 0.177 4.528 4.350 0.001 0.000 0.312 258 T C 1.536 176.246 174.700 0.016 0.000 1.071 258 T CA -0.173 61.947 62.100 0.034 0.000 1.128 258 T CB 1.534 70.419 68.868 0.028 0.000 0.984 258 T HN 0.321 nan 8.240 nan 0.000 0.549 259 G N 2.566 111.367 108.800 0.002 0.000 2.485 259 G HA2 -0.009 3.951 3.960 0.001 0.000 0.221 259 G HA3 -0.009 3.951 3.960 0.001 0.000 0.221 259 G C 0.549 175.449 174.900 -0.000 0.000 1.115 259 G CA 0.387 45.486 45.100 -0.001 0.000 0.751 259 G HN 0.778 nan 8.290 nan 0.000 0.567 260 I N 1.126 121.701 120.570 0.009 0.000 2.353 260 I HA 0.269 4.439 4.170 0.001 0.000 0.293 260 I C 0.114 176.264 176.117 0.055 0.000 0.992 260 I CA -0.300 61.020 61.300 0.033 0.000 1.268 260 I CB 2.073 40.081 38.000 0.013 0.000 1.387 260 I HN -0.108 nan 8.210 nan 0.000 0.478 261 S N 3.148 118.821 115.700 -0.044 0.000 2.693 261 S HA 0.726 5.197 4.470 0.001 0.000 0.276 261 S C 0.003 174.412 174.600 -0.318 0.000 1.192 261 S CA -0.732 57.295 58.200 -0.289 0.000 0.994 261 S CB 1.558 64.407 63.200 -0.585 0.000 1.012 261 S HN 0.755 nan 8.310 nan 0.000 0.550 262 T N -1.161 113.054 114.554 -0.564 0.000 2.865 262 T HA 0.647 4.998 4.350 0.001 0.000 0.294 262 T C -1.693 172.674 174.700 -0.556 0.000 1.119 262 T CA -0.666 61.176 62.100 -0.430 0.000 1.007 262 T CB 0.552 69.164 68.868 -0.427 0.000 1.225 262 T HN 0.406 nan 8.240 nan 0.000 0.515 263 Y N 0.563 120.825 120.300 -0.064 0.000 2.341 263 Y HA 0.687 5.238 4.550 0.000 0.000 0.337 263 Y C 0.681 176.578 175.900 -0.005 0.000 1.014 263 Y CA -0.386 57.713 58.100 -0.000 0.000 1.111 263 Y CB 2.092 40.583 38.460 0.051 0.000 1.194 263 Y HN 0.904 nan 8.280 nan 0.000 0.462 264 S N 4.961 120.723 115.700 0.103 0.000 2.549 264 S HA 0.885 5.356 4.470 0.001 0.000 0.280 264 S C -1.145 173.499 174.600 0.073 0.000 1.109 264 S CA -0.545 57.704 58.200 0.080 0.000 0.905 264 S CB 0.687 63.885 63.200 -0.003 0.000 1.081 264 S HN 0.660 nan 8.310 nan 0.000 0.477 265 I N 0.005 120.628 120.570 0.089 0.000 3.191 265 I HA 0.811 4.982 4.170 0.001 0.000 0.313 265 I C -1.889 174.335 176.117 0.179 0.000 1.193 265 I CA -1.200 60.148 61.300 0.082 0.000 0.968 265 I CB 2.049 40.048 38.000 -0.001 0.000 1.262 265 I HN 0.612 nan 8.210 nan 0.000 0.456 266 F N 2.117 122.063 119.950 -0.007 0.000 2.539 266 F HA 0.763 5.290 4.527 0.001 0.000 0.318 266 F C 0.287 176.119 175.800 0.053 0.000 1.135 266 F CA -0.038 57.977 58.000 0.025 0.000 0.915 266 F CB 1.872 40.885 39.000 0.022 0.000 1.176 266 F HN 0.970 nan 8.300 nan 0.000 0.440 267 G N 5.197 113.671 108.800 -0.542 0.000 2.858 267 G HA2 0.029 3.990 3.960 0.001 0.000 0.266 267 G HA3 0.029 3.990 3.960 0.001 0.000 0.266 267 G C -1.270 173.568 174.900 -0.104 0.000 1.023 267 G CA -0.628 44.249 45.100 -0.371 0.000 1.172 267 G HN 0.688 nan 8.290 nan 0.000 0.523 268 Q N 0.039 119.788 119.800 -0.085 0.000 2.544 268 Q HA 0.852 5.193 4.340 0.001 0.000 0.291 268 Q C 0.367 176.381 176.000 0.023 0.000 1.068 268 Q CA -0.572 55.222 55.803 -0.015 0.000 0.785 268 Q CB 2.371 31.091 28.738 -0.029 0.000 1.481 268 Q HN 1.252 nan 8.270 nan 0.000 0.430 269 M N -0.839 118.777 119.600 0.027 0.000 2.569 269 M HA 0.765 5.246 4.480 0.001 0.000 0.279 269 M C -1.706 174.541 176.300 -0.087 0.000 1.253 269 M CA -0.553 54.751 55.300 0.007 0.000 0.867 269 M CB 2.772 35.473 32.600 0.169 0.000 1.727 269 M HN 0.530 nan 8.290 nan 0.000 0.467 270 M N 1.417 120.902 119.600 -0.192 0.000 2.484 270 M HA 0.617 5.098 4.480 0.001 0.000 0.289 270 M C -1.237 174.803 176.300 -0.433 0.000 1.206 270 M CA -0.631 54.495 55.300 -0.289 0.000 0.892 270 M CB 3.231 35.715 32.600 -0.193 0.000 1.712 270 M HN 0.766 nan 8.290 nan 0.000 0.462 271 R N 1.335 121.463 120.500 -0.620 0.000 2.686 271 R HA 0.771 5.112 4.340 0.001 0.000 0.283 271 R C -2.007 173.842 176.300 -0.753 0.000 0.978 271 R CA -0.508 55.297 56.100 -0.492 0.000 0.897 271 R CB 2.318 32.480 30.300 -0.230 0.000 1.192 271 R HN 0.531 nan 8.270 nan 0.000 0.457 272 F N 0.250 120.062 119.950 -0.230 0.000 2.561 272 F HA 0.184 4.712 4.527 0.002 0.000 0.313 272 F C 0.106 175.632 175.800 -0.458 0.000 1.126 272 F CA -1.039 56.773 58.000 -0.314 0.000 0.918 272 F CB 1.802 40.673 39.000 -0.214 0.000 1.199 272 F HN 0.447 nan 8.300 nan 0.000 0.444 273 D N 2.430 122.555 120.400 -0.458 0.000 2.372 273 D HA 0.337 4.978 4.640 0.001 0.000 0.243 273 D C 0.189 176.406 176.300 -0.139 0.000 1.121 273 D CA 0.195 54.010 54.000 -0.309 0.000 0.898 273 D CB 0.879 41.491 40.800 -0.313 0.000 1.202 273 D HN 0.605 nan 8.370 nan 0.000 0.428 274 M N 2.028 121.571 119.600 -0.095 0.000 2.327 274 M HA 0.196 4.676 4.480 0.001 0.000 0.365 274 M C 1.304 177.595 176.300 -0.016 0.000 0.992 274 M CA -0.264 54.995 55.300 -0.067 0.000 0.985 274 M CB 0.695 33.267 32.600 -0.047 0.000 1.673 274 M HN 0.356 nan 8.290 nan 0.000 0.586 275 R N 0.483 120.978 120.500 -0.009 0.000 2.080 275 R HA 0.036 4.377 4.340 0.001 0.000 0.222 275 R C 1.443 177.761 176.300 0.030 0.000 1.107 275 R CA 0.850 56.965 56.100 0.026 0.000 0.980 275 R CB 0.168 30.494 30.300 0.043 0.000 0.879 275 R HN 0.239 nan 8.270 nan 0.000 0.439 276 E N 0.460 120.667 120.200 0.012 0.000 2.318 276 E HA 0.040 4.391 4.350 0.001 0.000 0.193 276 E C 0.432 177.033 176.600 0.002 0.000 0.998 276 E CA 0.476 56.884 56.400 0.014 0.000 0.859 276 E CB 0.716 30.407 29.700 -0.016 0.000 0.812 276 E HN 0.242 nan 8.360 nan 0.000 0.492 277 S N -0.780 114.923 115.700 0.005 0.000 2.636 277 S HA 0.466 4.937 4.470 0.001 0.000 0.268 277 S C -1.184 173.409 174.600 -0.011 0.000 1.159 277 S CA -1.016 57.202 58.200 0.030 0.000 0.815 277 S CB 1.129 64.388 63.200 0.098 0.000 1.130 277 S HN 0.029 nan 8.310 nan 0.000 0.471 278 F N 3.235 123.064 119.950 -0.202 0.000 2.427 278 F HA 0.644 5.172 4.527 0.002 0.000 0.346 278 F C -2.428 172.994 175.800 -0.630 0.000 1.120 278 F CA -2.340 55.455 58.000 -0.341 0.000 1.033 278 F CB 2.030 40.845 39.000 -0.307 0.000 1.126 278 F HN 0.353 nan 8.300 nan 0.000 0.462 279 P HA 0.099 nan 4.420 nan 0.000 0.225 279 P C -0.880 175.536 177.300 -1.473 0.000 1.813 279 P CA -0.001 61.962 63.100 -1.895 0.000 1.013 279 P CB 0.321 31.107 31.700 -1.522 0.000 1.961 280 L N 3.033 123.684 121.223 -0.954 0.000 2.265 280 L HA 0.257 4.598 4.340 0.001 0.000 0.289 280 L C 0.131 176.977 176.870 -0.040 0.000 1.033 280 L CA -0.829 53.750 54.840 -0.436 0.000 0.814 280 L CB 0.545 42.432 42.059 -0.286 0.000 1.203 280 L HN 0.081 nan 8.230 nan 0.000 0.423 281 L N 4.231 125.454 121.223 0.001 0.000 2.573 281 L HA 0.001 4.342 4.340 0.001 0.000 0.290 281 L C 1.295 178.384 176.870 0.366 0.000 1.247 281 L CA 0.759 55.721 54.840 0.204 0.000 0.876 281 L CB 0.272 42.312 42.059 -0.033 0.000 1.123 281 L HN 0.859 nan 8.230 nan 0.000 0.505 282 T N -4.604 110.141 114.554 0.318 0.000 3.023 282 T HA -0.031 4.320 4.350 0.001 0.000 0.253 282 T C 1.379 176.230 174.700 0.251 0.000 1.038 282 T CA 0.356 62.625 62.100 0.282 0.000 0.962 282 T CB -0.038 68.970 68.868 0.234 0.000 1.018 282 T HN 0.749 nan 8.240 nan 0.000 0.521 283 T N 0.179 114.826 114.554 0.155 0.000 3.113 283 T HA 0.205 4.556 4.350 0.001 0.000 0.256 283 T C 0.445 175.188 174.700 0.071 0.000 1.131 283 T CA -0.121 62.015 62.100 0.059 0.000 1.074 283 T CB -0.489 68.342 68.868 -0.062 0.000 0.944 283 T HN 0.779 nan 8.240 nan 0.000 0.516 284 K N -0.077 120.397 120.400 0.123 0.000 2.546 284 K HA 0.482 4.803 4.320 0.001 0.000 0.264 284 K C -1.360 175.325 176.600 0.142 0.000 0.937 284 K CA -1.167 55.189 56.287 0.115 0.000 0.833 284 K CB 1.775 34.321 32.500 0.076 0.000 1.378 284 K HN -0.090 nan 8.250 nan 0.000 0.432 285 K N 2.212 122.685 120.400 0.121 0.000 2.416 285 K HA 0.135 4.456 4.320 0.001 0.000 0.283 285 K C -0.819 175.902 176.600 0.202 0.000 1.037 285 K CA -0.460 55.919 56.287 0.153 0.000 0.995 285 K CB 0.719 33.277 32.500 0.097 0.000 0.938 285 K HN 0.458 nan 8.250 nan 0.000 0.475 286 V N 3.704 123.791 119.914 0.289 0.000 2.472 286 V HA 0.282 4.403 4.120 0.001 0.000 0.290 286 V C 0.289 176.446 176.094 0.105 0.000 1.037 286 V CA -0.905 61.493 62.300 0.164 0.000 0.908 286 V CB 1.371 33.240 31.823 0.078 0.000 0.985 286 V HN 0.917 nan 8.190 nan 0.000 0.454 287 A N 4.321 127.195 122.820 0.089 0.000 3.030 287 A HA 0.155 4.476 4.320 0.001 0.000 0.273 287 A C 1.290 178.768 177.584 -0.176 0.000 1.841 287 A CA -0.005 52.041 52.037 0.015 0.000 1.479 287 A CB -0.868 18.207 19.000 0.125 0.000 1.048 287 A HN 0.853 nan 8.150 nan 0.000 0.612 288 I N 1.174 121.652 120.570 -0.154 0.000 2.208 288 I HA -0.243 3.928 4.170 0.001 0.000 0.245 288 I C 2.293 178.193 176.117 -0.363 0.000 1.097 288 I CA 1.681 62.860 61.300 -0.202 0.000 1.363 288 I CB -0.225 37.743 38.000 -0.052 0.000 1.051 288 I HN 0.682 nan 8.210 nan 0.000 0.413 289 R N -0.249 119.893 120.500 -0.597 0.000 2.094 289 R HA -0.184 4.157 4.340 0.001 0.000 0.239 289 R C 2.423 178.363 176.300 -0.599 0.000 1.137 289 R CA 2.058 57.488 56.100 -1.118 0.000 0.943 289 R CB -0.396 29.312 30.300 -0.986 0.000 0.850 289 R HN 0.385 nan 8.270 nan 0.000 0.433 290 S N 0.545 116.020 115.700 -0.376 0.000 2.370 290 S HA -0.138 4.333 4.470 0.001 0.000 0.226 290 S C 1.911 176.359 174.600 -0.253 0.000 1.033 290 S CA 1.368 59.428 58.200 -0.233 0.000 1.011 290 S CB -0.204 62.974 63.200 -0.037 0.000 0.852 290 S HN 0.271 nan 8.310 nan 0.000 0.457 291 I N 0.471 120.780 120.570 -0.436 0.000 2.127 291 I HA -0.234 3.937 4.170 0.001 0.000 0.241 291 I C 2.152 178.101 176.117 -0.281 0.000 1.075 291 I CA 1.601 62.588 61.300 -0.521 0.000 1.334 291 I CB -0.397 37.182 38.000 -0.701 0.000 1.040 291 I HN 0.267 nan 8.210 nan 0.000 0.405 292 F N 1.927 121.691 119.950 -0.310 0.000 2.095 292 F HA -0.268 4.260 4.527 0.001 0.000 0.298 292 F C 2.401 178.104 175.800 -0.162 0.000 1.104 292 F CA 1.964 59.862 58.000 -0.169 0.000 1.232 292 F CB -0.225 38.737 39.000 -0.062 0.000 0.987 292 F HN -0.040 nan 8.300 nan 0.000 0.475 293 E N 0.534 120.573 120.200 -0.268 0.000 2.150 293 E HA -0.221 4.130 4.350 0.001 0.000 0.193 293 E C 2.152 178.533 176.600 -0.364 0.000 0.985 293 E CA 1.377 57.604 56.400 -0.288 0.000 0.814 293 E CB -0.403 29.183 29.700 -0.190 0.000 0.752 293 E HN 0.684 nan 8.360 nan 0.000 0.466 294 E N -0.202 119.778 120.200 -0.367 0.000 2.152 294 E HA -0.132 4.219 4.350 0.001 0.000 0.192 294 E C 2.062 178.274 176.600 -0.647 0.000 0.983 294 E CA 0.393 56.534 56.400 -0.432 0.000 0.818 294 E CB -0.061 29.481 29.700 -0.263 0.000 0.758 294 E HN 0.309 nan 8.360 nan 0.000 0.467 295 L N 1.088 121.995 121.223 -0.527 0.000 1.976 295 L HA -0.186 4.154 4.340 0.001 0.000 0.209 295 L C 2.549 179.251 176.870 -0.281 0.000 1.071 295 L CA 1.513 56.119 54.840 -0.390 0.000 0.746 295 L CB -0.412 41.473 42.059 -0.291 0.000 0.890 295 L HN 0.261 nan 8.230 nan 0.000 0.432 296 I N -2.724 117.601 120.570 -0.408 0.000 2.335 296 I HA -0.282 3.889 4.170 0.001 0.000 0.251 296 I C 2.256 178.365 176.117 -0.015 0.000 1.129 296 I CA 1.258 62.445 61.300 -0.188 0.000 1.402 296 I CB -1.345 36.539 38.000 -0.194 0.000 1.069 296 I HN 0.341 nan 8.210 nan 0.000 0.424 297 W N 1.544 122.679 121.300 -0.275 0.000 2.335 297 W HA -0.222 4.439 4.660 0.001 0.000 0.311 297 W C 2.153 178.599 176.519 -0.121 0.000 1.213 297 W CA 1.699 58.924 57.345 -0.199 0.000 1.274 297 W CB -0.489 28.792 29.460 -0.298 0.000 1.148 297 W HN 0.074 nan 8.180 nan 0.000 0.498 298 F N 0.396 120.254 119.950 -0.153 0.000 2.095 298 F HA -0.203 4.325 4.527 0.002 0.000 0.298 298 F C 2.342 177.991 175.800 -0.251 0.000 1.104 298 F CA 1.440 59.137 58.000 -0.505 0.000 1.232 298 F CB -1.642 36.828 39.000 -0.882 0.000 0.987 298 F HN -0.137 nan 8.300 nan 0.000 0.475 299 I N -0.008 120.679 120.570 0.195 0.000 2.208 299 I HA -0.292 3.879 4.170 0.001 0.000 0.245 299 I C 2.114 178.315 176.117 0.140 0.000 1.097 299 I CA 1.361 62.828 61.300 0.279 0.000 1.363 299 I CB -0.400 37.729 38.000 0.215 0.000 1.051 299 I HN 0.036 nan 8.210 nan 0.000 0.413 300 K N 0.796 121.234 120.400 0.064 0.000 2.525 300 K HA 0.073 4.394 4.320 0.001 0.000 0.192 300 K C 1.276 177.880 176.600 0.007 0.000 1.029 300 K CA 0.887 57.200 56.287 0.043 0.000 1.029 300 K CB -0.030 32.502 32.500 0.054 0.000 0.814 300 K HN 0.511 nan 8.250 nan 0.000 0.503 301 G N 2.458 111.230 108.800 -0.047 0.000 2.143 301 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 301 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 301 G C -0.344 174.499 174.900 -0.095 0.000 0.991 301 G CA 0.120 45.172 45.100 -0.079 0.000 0.689 301 G HN 0.326 nan 8.290 nan 0.000 0.522 302 D N 0.433 120.661 120.400 -0.287 0.000 2.308 302 D HA 0.522 5.163 4.640 0.001 0.000 0.251 302 D C 1.602 177.408 176.300 -0.823 0.000 1.127 302 D CA 0.761 54.520 54.000 -0.401 0.000 0.876 302 D CB 1.057 41.619 40.800 -0.396 0.000 1.176 302 D HN 0.316 nan 8.370 nan 0.000 0.446 303 T N 0.023 114.365 114.554 -0.354 0.000 3.200 303 T HA 0.162 4.513 4.350 0.001 0.000 0.284 303 T C 0.325 175.014 174.700 -0.019 0.000 1.009 303 T CA -0.646 61.271 62.100 -0.305 0.000 0.907 303 T CB -0.632 68.130 68.868 -0.177 0.000 1.120 303 T HN 0.308 nan 8.240 nan 0.000 0.534 304 N N 0.565 119.300 118.700 0.058 0.000 2.558 304 N HA 0.437 5.178 4.740 0.001 0.000 0.233 304 N C 1.683 177.255 175.510 0.104 0.000 1.038 304 N CA -0.261 52.757 53.050 -0.053 0.000 0.934 304 N CB 0.371 38.573 38.487 -0.476 0.000 1.175 304 N HN 0.286 nan 8.380 nan 0.000 0.512 305 G N 3.011 111.882 108.800 0.117 0.000 2.485 305 G HA2 -0.335 3.626 3.960 0.001 0.000 0.221 305 G HA3 -0.335 3.626 3.960 0.001 0.000 0.221 305 G C 1.151 176.006 174.900 -0.075 0.000 1.115 305 G CA 0.885 45.985 45.100 0.000 0.000 0.751 305 G HN 0.661 nan 8.290 nan 0.000 0.567 306 N N -0.206 118.463 118.700 -0.053 0.000 2.205 306 N HA -0.100 4.641 4.740 0.001 0.000 0.186 306 N C 1.802 177.342 175.510 0.050 0.000 1.015 306 N CA 0.952 53.999 53.050 -0.006 0.000 0.862 306 N CB -0.330 38.172 38.487 0.025 0.000 0.986 306 N HN 0.587 nan 8.380 nan 0.000 0.429 307 H N -0.185 118.900 119.070 0.024 0.000 2.421 307 H HA -0.047 4.510 4.556 0.002 0.000 0.298 307 H C 1.486 176.713 175.328 -0.168 0.000 1.087 307 H CA 0.347 56.394 56.048 -0.002 0.000 1.330 307 H CB 0.258 30.107 29.762 0.144 0.000 1.388 307 H HN 0.127 nan 8.280 nan 0.000 0.526 308 L N 0.336 121.402 121.223 -0.262 0.000 2.068 308 L HA -0.090 4.251 4.340 0.001 0.000 0.204 308 L C 2.402 179.091 176.870 -0.302 0.000 1.076 308 L CA 1.202 55.788 54.840 -0.423 0.000 0.753 308 L CB -0.893 40.754 42.059 -0.687 0.000 0.910 308 L HN 0.345 nan 8.230 nan 0.000 0.439 309 I N 0.104 120.543 120.570 -0.218 0.000 2.151 309 I HA -0.341 3.830 4.170 0.001 0.000 0.243 309 I C 2.407 178.448 176.117 -0.126 0.000 1.080 309 I CA 1.277 62.475 61.300 -0.170 0.000 1.339 309 I CB -0.271 37.733 38.000 0.007 0.000 1.039 309 I HN 0.315 nan 8.210 nan 0.000 0.409 310 E N 0.790 120.963 120.200 -0.044 0.000 2.130 310 E HA -0.261 4.090 4.350 0.001 0.000 0.196 310 E C 1.662 178.230 176.600 -0.053 0.000 0.998 310 E CA 1.393 57.787 56.400 -0.009 0.000 0.806 310 E CB -0.000 29.724 29.700 0.040 0.000 0.738 310 E HN 0.367 nan 8.360 nan 0.000 0.459 311 K N 0.137 120.472 120.400 -0.108 0.000 2.476 311 K HA 0.092 4.413 4.320 0.001 0.000 0.196 311 K C -0.318 176.159 176.600 -0.205 0.000 1.025 311 K CA 0.082 56.294 56.287 -0.124 0.000 1.138 311 K CB 0.337 32.763 32.500 -0.124 0.000 0.860 311 K HN -0.050 nan 8.250 nan 0.000 0.515 312 K N 0.239 120.465 120.400 -0.290 0.000 3.181 312 K HA -0.137 4.184 4.320 0.001 0.000 0.269 312 K C -1.362 174.796 176.600 -0.737 0.000 1.097 312 K CA 0.183 56.186 56.287 -0.473 0.000 0.783 312 K CB -1.368 31.042 32.500 -0.151 0.000 1.267 312 K HN -0.038 nan 8.250 nan 0.000 0.484 313 V N 1.678 121.105 119.914 -0.813 0.000 2.409 313 V HA 0.226 4.347 4.120 0.001 0.000 0.290 313 V C -0.002 175.693 176.094 -0.664 0.000 1.017 313 V CA -0.602 61.336 62.300 -0.603 0.000 0.841 313 V CB 0.963 32.567 31.823 -0.365 0.000 1.003 313 V HN 0.236 nan 8.190 nan 0.000 0.426 314 Y N 4.063 124.332 120.300 -0.053 0.000 2.493 314 Y HA 0.245 4.796 4.550 0.001 0.000 0.275 314 Y C 1.955 177.823 175.900 -0.054 0.000 1.183 314 Y CA -0.260 57.812 58.100 -0.046 0.000 1.258 314 Y CB -0.300 38.134 38.460 -0.042 0.000 1.108 314 Y HN 0.718 nan 8.280 nan 0.000 0.521 315 I N -3.237 117.341 120.570 0.013 0.000 2.399 315 I HA -0.227 3.944 4.170 0.001 0.000 0.254 315 I C 1.064 177.088 176.117 -0.155 0.000 1.146 315 I CA 1.805 63.059 61.300 -0.076 0.000 1.412 315 I CB -0.174 37.774 38.000 -0.087 0.000 1.076 315 I HN 0.139 nan 8.210 nan 0.000 0.432 316 W N 0.943 122.181 121.300 -0.103 0.000 3.132 316 W HA 0.341 5.002 4.660 0.002 0.000 0.364 316 W C 2.441 178.930 176.519 -0.049 0.000 1.129 316 W CA -0.103 57.201 57.345 -0.068 0.000 1.815 316 W CB 0.081 29.492 29.460 -0.081 0.000 1.099 316 W HN -0.041 nan 8.180 nan 0.000 0.605 317 S N 0.506 116.290 115.700 0.139 0.000 2.369 317 S HA -0.238 4.233 4.470 0.001 0.000 0.225 317 S C 2.140 176.774 174.600 0.056 0.000 1.043 317 S CA 2.164 60.430 58.200 0.110 0.000 1.074 317 S CB -0.836 62.432 63.200 0.114 0.000 0.962 317 S HN 0.465 nan 8.310 nan 0.000 0.433 318 G N 0.976 109.761 108.800 -0.025 0.000 2.402 318 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 318 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 318 G C 1.103 175.901 174.900 -0.169 0.000 1.162 318 G CA 0.741 45.788 45.100 -0.090 0.000 0.777 318 G HN 0.567 nan 8.290 nan 0.000 0.539 319 N N 0.331 118.905 118.700 -0.210 0.000 2.571 319 N HA 0.144 4.885 4.740 0.001 0.000 0.189 319 N C 1.663 177.260 175.510 0.146 0.000 1.154 319 N CA 0.600 53.457 53.050 -0.322 0.000 0.907 319 N CB 0.221 38.622 38.487 -0.144 0.000 0.977 319 N HN 0.313 nan 8.380 nan 0.000 0.449 320 G N -0.580 108.322 108.800 0.169 0.000 3.441 320 G HA2 0.025 3.986 3.960 0.001 0.000 0.263 320 G HA3 0.025 3.986 3.960 0.001 0.000 0.263 320 G C 0.111 175.103 174.900 0.153 0.000 1.014 320 G CA -0.357 44.859 45.100 0.193 0.000 0.833 320 G HN 0.271 nan 8.290 nan 0.000 0.514 321 S N 0.058 115.848 115.700 0.150 0.000 2.579 321 S HA 0.259 4.730 4.470 0.001 0.000 0.275 321 S C 1.402 176.072 174.600 0.115 0.000 1.345 321 S CA -0.210 58.059 58.200 0.115 0.000 1.031 321 S CB 2.161 65.417 63.200 0.093 0.000 0.892 321 S HN 0.010 nan 8.310 nan 0.000 0.529 322 K N 1.555 121.999 120.400 0.073 0.000 2.044 322 K HA -0.163 4.158 4.320 0.001 0.000 0.210 322 K C 1.735 178.361 176.600 0.044 0.000 1.049 322 K CA 2.155 58.471 56.287 0.048 0.000 0.927 322 K CB -0.885 31.636 32.500 0.035 0.000 0.713 322 K HN 0.787 nan 8.250 nan 0.000 0.443 323 E N -0.729 119.505 120.200 0.056 0.000 2.038 323 E HA -0.193 4.158 4.350 0.001 0.000 0.195 323 E C 2.012 178.648 176.600 0.059 0.000 1.000 323 E CA 1.727 58.156 56.400 0.048 0.000 0.803 323 E CB -0.775 28.957 29.700 0.053 0.000 0.750 323 E HN 0.448 nan 8.360 nan 0.000 0.448 324 Y N 0.854 121.155 120.300 0.003 0.000 2.128 324 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 324 Y C 1.813 177.713 175.900 -0.000 0.000 1.154 324 Y CA 1.321 59.423 58.100 0.003 0.000 1.149 324 Y CB -0.219 38.247 38.460 0.011 0.000 0.976 324 Y HN 0.016 nan 8.280 nan 0.000 0.505 325 L N 0.539 121.716 121.223 -0.077 0.000 2.141 325 L HA -0.129 4.212 4.340 0.001 0.000 0.209 325 L C 2.371 179.131 176.870 -0.183 0.000 1.094 325 L CA 1.772 56.505 54.840 -0.178 0.000 0.763 325 L CB -1.515 40.514 42.059 -0.049 0.000 0.908 325 L HN 0.293 nan 8.230 nan 0.000 0.437 326 E N 0.371 120.507 120.200 -0.106 0.000 2.031 326 E HA -0.249 4.102 4.350 0.001 0.000 0.193 326 E C 2.419 178.957 176.600 -0.103 0.000 0.994 326 E CA 1.342 57.697 56.400 -0.075 0.000 0.800 326 E CB -0.177 29.504 29.700 -0.032 0.000 0.752 326 E HN 0.299 nan 8.360 nan 0.000 0.447 327 R N 0.468 120.889 120.500 -0.131 0.000 2.159 327 R HA -0.105 4.236 4.340 0.001 0.000 0.237 327 R C 1.904 178.099 176.300 -0.175 0.000 1.131 327 R CA 1.742 57.764 56.100 -0.130 0.000 0.982 327 R CB -0.491 29.746 30.300 -0.105 0.000 0.868 327 R HN 0.490 nan 8.270 nan 0.000 0.453 328 I N -4.484 115.923 120.570 -0.273 0.000 3.974 328 I HA 0.515 4.685 4.170 0.001 0.000 0.334 328 I C 0.666 176.697 176.117 -0.143 0.000 1.437 328 I CA 0.265 61.422 61.300 -0.238 0.000 1.113 328 I CB 1.220 38.992 38.000 -0.379 0.000 1.063 328 I HN 0.205 nan 8.210 nan 0.000 0.400 329 G N 2.000 110.740 108.800 -0.100 0.000 2.179 329 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 329 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 329 G C 0.262 175.176 174.900 0.023 0.000 0.990 329 G CA 0.125 45.209 45.100 -0.027 0.000 0.646 329 G HN 0.353 nan 8.290 nan 0.000 0.517 330 L N 1.442 122.617 121.223 -0.080 0.000 3.017 330 L HA 0.384 4.725 4.340 0.001 0.000 0.255 330 L C 2.238 178.929 176.870 -0.299 0.000 1.247 330 L CA 0.361 55.060 54.840 -0.234 0.000 1.038 330 L CB 0.276 42.186 42.059 -0.248 0.000 1.380 330 L HN 0.208 nan 8.230 nan 0.000 0.548 331 G N -0.068 108.683 108.800 -0.080 0.000 2.498 331 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 331 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 331 G C 1.428 176.325 174.900 -0.004 0.000 1.119 331 G CA 0.608 45.686 45.100 -0.036 0.000 0.766 331 G HN 0.656 nan 8.290 nan 0.000 0.552 332 H N -0.202 118.867 119.070 -0.002 0.000 2.521 332 H HA 0.148 4.704 4.556 0.001 0.000 0.286 332 H C 0.716 176.059 175.328 0.025 0.000 1.034 332 H CA 0.240 56.294 56.048 0.010 0.000 1.278 332 H CB -0.092 29.675 29.762 0.007 0.000 1.386 332 H HN 0.104 nan 8.280 nan 0.000 0.567 333 R N 2.191 122.517 120.500 -0.291 0.000 2.490 333 R HA 0.075 4.416 4.340 0.001 0.000 0.280 333 R C 0.400 176.681 176.300 -0.032 0.000 1.077 333 R CA -0.275 55.731 56.100 -0.156 0.000 1.065 333 R CB 1.181 31.351 30.300 -0.217 0.000 1.003 333 R HN 0.498 nan 8.270 nan 0.000 0.470 334 E N 1.876 122.092 120.200 0.026 0.000 2.415 334 E HA -0.088 4.263 4.350 0.001 0.000 0.262 334 E C -0.531 176.090 176.600 0.035 0.000 1.038 334 E CA -0.054 56.379 56.400 0.054 0.000 0.921 334 E CB 0.636 30.407 29.700 0.118 0.000 0.950 334 E HN 0.361 nan 8.360 nan 0.000 0.438 335 E N 2.560 122.787 120.200 0.046 0.000 2.558 335 E HA -0.181 4.170 4.350 0.001 0.000 0.255 335 E C -0.394 176.235 176.600 0.048 0.000 0.968 335 E CA 1.148 57.578 56.400 0.050 0.000 0.939 335 E CB -0.009 29.723 29.700 0.054 0.000 0.921 335 E HN 0.745 nan 8.360 nan 0.000 0.477 336 N N 1.925 120.659 118.700 0.057 0.000 2.979 336 N HA -0.189 4.552 4.740 0.001 0.000 0.234 336 N C -1.107 174.421 175.510 0.029 0.000 0.938 336 N CA 0.677 53.762 53.050 0.058 0.000 0.961 336 N CB -0.525 37.989 38.487 0.046 0.000 1.089 336 N HN 0.465 nan 8.380 nan 0.000 0.576 337 D N 1.350 121.755 120.400 0.007 0.000 2.435 337 D HA 0.174 4.815 4.640 0.001 0.000 0.230 337 D C 0.953 177.237 176.300 -0.028 0.000 1.215 337 D CA -0.082 53.912 54.000 -0.010 0.000 0.947 337 D CB 0.301 41.097 40.800 -0.007 0.000 1.048 337 D HN 0.306 nan 8.370 nan 0.000 0.512 338 L N 2.587 123.785 121.223 -0.042 0.000 2.610 338 L HA 0.164 4.505 4.340 0.001 0.000 0.232 338 L C 1.646 178.361 176.870 -0.258 0.000 1.149 338 L CA 0.269 55.065 54.840 -0.074 0.000 0.872 338 L CB -0.789 41.235 42.059 -0.058 0.000 0.992 338 L HN 0.563 nan 8.230 nan 0.000 0.447 339 G N 0.972 109.521 108.800 -0.417 0.000 2.642 339 G HA2 -0.232 3.729 3.960 0.001 0.000 0.231 339 G HA3 -0.232 3.729 3.960 0.001 0.000 0.231 339 G C -2.428 171.635 174.900 -1.395 0.000 1.338 339 G CA -0.325 44.131 45.100 -1.073 0.000 0.883 339 G HN 0.091 nan 8.290 nan 0.000 0.570 340 P HA 0.280 nan 4.420 nan 0.000 0.225 340 P C 0.993 177.964 177.300 -0.548 0.000 1.768 340 P CA 0.014 62.437 63.100 -1.128 0.000 0.943 340 P CB -0.930 30.146 31.700 -1.039 0.000 1.936 341 I N -3.085 117.183 120.570 -0.504 0.000 3.264 341 I HA 0.093 4.264 4.170 0.001 0.000 0.227 341 I C 1.527 177.386 176.117 -0.429 0.000 1.290 341 I CA -0.540 60.474 61.300 -0.477 0.000 0.734 341 I CB -0.351 37.374 38.000 -0.458 0.000 1.745 341 I HN -0.139 nan 8.210 nan 0.000 0.908 342 Y N 1.325 121.348 120.300 -0.460 0.000 1.977 342 Y HA -0.211 4.340 4.550 0.001 0.000 0.264 342 Y C 2.753 178.196 175.900 -0.762 0.000 1.167 342 Y CA 2.501 60.161 58.100 -0.732 0.000 1.102 342 Y CB -1.531 36.073 38.460 -1.427 0.000 0.948 342 Y HN 0.731 nan 8.280 nan 0.000 0.489 343 G N -1.230 107.235 108.800 -0.559 0.000 2.507 343 G HA2 -0.335 3.626 3.960 0.001 0.000 0.221 343 G HA3 -0.335 3.626 3.960 0.001 0.000 0.221 343 G C 1.603 176.402 174.900 -0.168 0.000 1.119 343 G CA 1.101 45.944 45.100 -0.428 0.000 0.751 343 G HN 0.447 nan 8.290 nan 0.000 0.574 344 F N 0.634 120.430 119.950 -0.258 0.000 2.234 344 F HA 0.070 4.598 4.527 0.001 0.000 0.296 344 F C 2.781 178.562 175.800 -0.032 0.000 1.089 344 F CA 1.235 59.166 58.000 -0.115 0.000 1.343 344 F CB 0.169 39.056 39.000 -0.189 0.000 1.040 344 F HN 0.056 nan 8.300 nan 0.000 0.498 345 Q N -0.809 119.071 119.800 0.133 0.000 2.230 345 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 345 Q C 1.929 178.144 176.000 0.360 0.000 0.963 345 Q CA 1.054 56.978 55.803 0.201 0.000 0.866 345 Q CB -0.705 28.166 28.738 0.221 0.000 0.931 345 Q HN 0.511 nan 8.270 nan 0.000 0.452 346 W N 1.116 122.426 121.300 0.017 0.000 2.418 346 W HA -0.045 4.615 4.660 0.001 0.000 0.292 346 W C 1.859 178.314 176.519 -0.107 0.000 1.213 346 W CA 0.646 57.993 57.345 0.003 0.000 1.283 346 W CB 0.009 29.470 29.460 0.003 0.000 1.119 346 W HN 0.112 nan 8.180 nan 0.000 0.542 347 R N -1.673 118.787 120.500 -0.066 0.000 2.344 347 R HA 0.106 4.447 4.340 0.001 0.000 0.209 347 R C 0.132 176.016 176.300 -0.695 0.000 0.886 347 R CA 0.632 56.484 56.100 -0.414 0.000 1.040 347 R CB -0.367 29.564 30.300 -0.615 0.000 1.114 347 R HN 0.227 nan 8.270 nan 0.000 0.547 348 H N -0.883 118.021 119.070 -0.277 0.000 2.790 348 H HA 0.142 4.699 4.556 0.001 0.000 0.232 348 H C -0.811 174.329 175.328 -0.313 0.000 1.313 348 H CA -1.036 54.734 56.048 -0.463 0.000 1.011 348 H CB -0.421 28.650 29.762 -1.153 0.000 2.105 348 H HN 0.005 nan 8.280 nan 0.000 0.580 349 Y N 2.690 122.948 120.300 -0.070 0.000 2.881 349 Y HA -0.200 4.350 4.550 0.001 0.000 0.335 349 Y C 1.070 177.005 175.900 0.058 0.000 1.263 349 Y CA 1.103 59.218 58.100 0.026 0.000 1.572 349 Y CB 0.106 38.593 38.460 0.045 0.000 1.237 349 Y HN 0.399 nan 8.280 nan 0.000 0.568 350 N N 1.477 119.961 118.700 -0.361 0.000 2.965 350 N HA -0.168 4.573 4.740 0.001 0.000 0.232 350 N C 0.365 175.903 175.510 0.047 0.000 0.913 350 N CA 1.004 53.982 53.050 -0.120 0.000 0.981 350 N CB -1.346 37.197 38.487 0.095 0.000 1.077 350 N HN 0.891 nan 8.380 nan 0.000 0.589 351 G N 0.696 109.563 108.800 0.112 0.000 2.720 351 G HA2 0.148 4.109 3.960 0.001 0.000 0.237 351 G HA3 0.148 4.109 3.960 0.001 0.000 0.237 351 G C -0.132 174.932 174.900 0.274 0.000 1.239 351 G CA -0.021 45.199 45.100 0.201 0.000 0.847 351 G HN 0.333 nan 8.290 nan 0.000 0.593 352 E N -0.191 120.159 120.200 0.250 0.000 2.115 352 E HA 0.246 4.597 4.350 0.001 0.000 0.282 352 E C -1.264 175.483 176.600 0.244 0.000 0.987 352 E CA -0.576 55.934 56.400 0.184 0.000 0.797 352 E CB 0.715 30.488 29.700 0.122 0.000 1.086 352 E HN 0.439 nan 8.360 nan 0.000 0.397 353 Y N 4.301 124.576 120.300 -0.042 0.000 2.336 353 Y HA 0.152 4.703 4.550 0.002 0.000 0.335 353 Y C 0.572 176.461 175.900 -0.017 0.000 1.046 353 Y CA 0.438 58.430 58.100 -0.180 0.000 1.198 353 Y CB 0.994 39.100 38.460 -0.589 0.000 1.182 353 Y HN 0.527 nan 8.280 nan 0.000 0.502 354 K N 1.753 122.058 120.400 -0.158 0.000 2.273 354 K HA 0.191 4.512 4.320 0.001 0.000 0.206 354 K C -0.204 176.307 176.600 -0.148 0.000 1.072 354 K CA 0.952 57.191 56.287 -0.079 0.000 0.953 354 K CB 0.582 33.041 32.500 -0.068 0.000 1.043 354 K HN 0.722 nan 8.250 nan 0.000 0.477 355 T N -2.444 111.869 114.554 -0.402 0.000 2.786 355 T HA 0.188 4.539 4.350 0.001 0.000 0.316 355 T C 0.521 175.009 174.700 -0.353 0.000 1.503 355 T CA -0.851 61.112 62.100 -0.229 0.000 1.019 355 T CB 0.982 69.854 68.868 0.007 0.000 1.415 355 T HN 0.146 nan 8.240 nan 0.000 0.496 356 M N -0.025 119.460 119.600 -0.192 0.000 2.700 356 M HA 0.130 4.610 4.480 0.001 0.000 0.249 356 M C 0.917 177.107 176.300 -0.182 0.000 1.082 356 M CA 1.254 56.468 55.300 -0.145 0.000 1.077 356 M CB -1.021 31.473 32.600 -0.176 0.000 1.477 356 M HN 0.749 nan 8.290 nan 0.000 0.529 357 H N 0.117 119.187 119.070 0.000 0.000 2.639 357 H HA 0.263 4.820 4.556 0.002 0.000 0.267 357 H C 0.373 175.648 175.328 -0.089 0.000 0.958 357 H CA -0.252 55.787 56.048 -0.015 0.000 1.221 357 H CB 0.359 30.109 29.762 -0.020 0.000 1.446 357 H HN 0.402 nan 8.280 nan 0.000 0.512 358 D N 1.048 121.385 120.400 -0.105 0.000 2.363 358 D HA -0.027 4.613 4.640 0.001 0.000 0.240 358 D C -0.219 175.765 176.300 -0.526 0.000 1.236 358 D CA 0.416 54.202 54.000 -0.357 0.000 0.927 358 D CB 0.848 41.312 40.800 -0.559 0.000 1.150 358 D HN 0.221 nan 8.370 nan 0.000 0.458 359 D N -0.297 119.774 120.400 -0.547 0.000 2.303 359 D HA 0.111 4.752 4.640 0.001 0.000 0.236 359 D C -0.652 175.337 176.300 -0.520 0.000 1.068 359 D CA -0.342 53.432 54.000 -0.377 0.000 0.830 359 D CB 0.362 41.051 40.800 -0.184 0.000 1.109 359 D HN 0.227 nan 8.370 nan 0.000 0.496 360 Y N 1.246 121.465 120.300 -0.135 0.000 2.481 360 Y HA 0.140 4.691 4.550 0.002 0.000 0.247 360 Y C 1.277 176.989 175.900 -0.313 0.000 1.151 360 Y CA -0.339 57.575 58.100 -0.310 0.000 1.238 360 Y CB 0.254 38.340 38.460 -0.624 0.000 1.179 360 Y HN 0.342 nan 8.280 nan 0.000 0.524 361 T N 0.155 114.718 114.554 0.015 0.000 2.800 361 T HA 0.244 4.595 4.350 0.001 0.000 0.283 361 T C 1.450 176.187 174.700 0.062 0.000 0.999 361 T CA 1.645 63.798 62.100 0.090 0.000 1.176 361 T CB -0.101 68.799 68.868 0.053 0.000 0.973 361 T HN 0.874 nan 8.240 nan 0.000 0.519 362 G N 2.723 111.590 108.800 0.111 0.000 2.268 362 G HA2 -0.250 3.711 3.960 0.001 0.000 0.240 362 G HA3 -0.250 3.711 3.960 0.001 0.000 0.240 362 G C 0.420 175.371 174.900 0.086 0.000 1.010 362 G CA 0.142 45.290 45.100 0.081 0.000 0.618 362 G HN 1.722 nan 8.290 nan 0.000 0.516 363 V N 1.218 121.177 119.914 0.075 0.000 2.530 363 V HA 0.689 4.810 4.120 0.001 0.000 0.282 363 V C 0.883 177.051 176.094 0.123 0.000 1.048 363 V CA 1.361 63.710 62.300 0.081 0.000 0.997 363 V CB 0.816 32.694 31.823 0.092 0.000 0.987 363 V HN 2.473 nan 8.190 nan 0.000 0.477 364 G N 3.979 112.844 108.800 0.109 0.000 2.781 364 G HA2 -0.093 3.868 3.960 0.001 0.000 0.683 364 G HA3 -0.093 3.868 3.960 0.001 0.000 0.683 364 G C -0.646 174.324 174.900 0.118 0.000 1.390 364 G CA -0.530 44.637 45.100 0.113 0.000 0.850 364 G HN 1.623 nan 8.290 nan 0.000 0.557 365 V N 1.292 121.288 119.914 0.136 0.000 2.521 365 V HA 0.231 4.352 4.120 0.001 0.000 0.286 365 V C 0.753 176.886 176.094 0.065 0.000 1.034 365 V CA 0.200 62.563 62.300 0.104 0.000 1.045 365 V CB 1.551 33.442 31.823 0.113 0.000 0.974 365 V HN 0.718 nan 8.190 nan 0.000 0.480 366 D N 4.464 124.875 120.400 0.019 0.000 2.435 366 D HA 0.110 4.751 4.640 0.001 0.000 0.230 366 D C 1.183 177.473 176.300 -0.017 0.000 1.215 366 D CA 0.224 54.207 54.000 -0.028 0.000 0.947 366 D CB 0.916 41.694 40.800 -0.038 0.000 1.048 366 D HN 0.616 nan 8.370 nan 0.000 0.512 367 Q N 1.719 121.515 119.800 -0.007 0.000 2.030 367 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 367 Q C 1.799 177.756 176.000 -0.072 0.000 0.986 367 Q CA 0.955 56.736 55.803 -0.037 0.000 0.843 367 Q CB 0.092 28.809 28.738 -0.036 0.000 0.904 367 Q HN 0.420 nan 8.270 nan 0.000 0.420 368 L N 0.747 121.923 121.223 -0.078 0.000 2.046 368 L HA -0.130 4.210 4.340 0.001 0.000 0.208 368 L C 2.165 178.982 176.870 -0.087 0.000 1.077 368 L CA 2.140 56.911 54.840 -0.115 0.000 0.747 368 L CB -0.854 41.173 42.059 -0.053 0.000 0.896 368 L HN 0.139 nan 8.230 nan 0.000 0.432 369 A N -0.595 122.192 122.820 -0.055 0.000 1.873 369 A HA -0.207 4.114 4.320 0.001 0.000 0.215 369 A C 2.274 179.833 177.584 -0.041 0.000 1.186 369 A CA 1.812 53.824 52.037 -0.043 0.000 0.616 369 A CB -0.505 18.479 19.000 -0.027 0.000 0.823 369 A HN 0.511 nan 8.150 nan 0.000 0.442 370 K N -0.289 120.090 120.400 -0.034 0.000 2.209 370 K HA -0.033 4.288 4.320 0.001 0.000 0.204 370 K C 1.914 178.498 176.600 -0.026 0.000 1.048 370 K CA 0.982 57.258 56.287 -0.020 0.000 0.940 370 K CB -0.349 32.146 32.500 -0.009 0.000 0.729 370 K HN 0.495 nan 8.250 nan 0.000 0.451 371 L N 1.230 122.415 121.223 -0.063 0.000 1.994 371 L HA -0.192 4.149 4.340 0.001 0.000 0.208 371 L C 2.210 179.011 176.870 -0.115 0.000 1.071 371 L CA 1.554 56.337 54.840 -0.094 0.000 0.745 371 L CB -0.221 41.722 42.059 -0.193 0.000 0.892 371 L HN 0.181 nan 8.230 nan 0.000 0.431 372 I N -0.178 120.326 120.570 -0.110 0.000 2.226 372 I HA -0.292 3.879 4.170 0.001 0.000 0.245 372 I C 2.459 178.539 176.117 -0.061 0.000 1.100 372 I CA 0.997 62.241 61.300 -0.094 0.000 1.374 372 I CB -0.172 37.782 38.000 -0.076 0.000 1.057 372 I HN 0.258 nan 8.210 nan 0.000 0.413 373 E N 0.545 120.721 120.200 -0.039 0.000 2.031 373 E HA -0.178 4.173 4.350 0.001 0.000 0.193 373 E C 2.255 178.856 176.600 0.001 0.000 0.994 373 E CA 1.821 58.211 56.400 -0.017 0.000 0.800 373 E CB -0.737 28.959 29.700 -0.008 0.000 0.752 373 E HN 0.324 nan 8.360 nan 0.000 0.447 374 T N 1.115 115.680 114.554 0.019 0.000 2.803 374 T HA -0.109 4.242 4.350 0.001 0.000 0.269 374 T C 1.829 176.550 174.700 0.035 0.000 1.052 374 T CA 0.769 62.917 62.100 0.080 0.000 1.136 374 T CB -0.168 68.806 68.868 0.177 0.000 0.864 374 T HN 0.072 nan 8.240 nan 0.000 0.467 375 L N 0.791 121.951 121.223 -0.106 0.000 2.156 375 L HA -0.032 4.309 4.340 0.001 0.000 0.208 375 L C 2.632 179.527 176.870 0.042 0.000 1.095 375 L CA 1.180 55.891 54.840 -0.215 0.000 0.770 375 L CB -0.252 41.682 42.059 -0.208 0.000 0.914 375 L HN 0.417 nan 8.230 nan 0.000 0.439 376 K N -1.363 119.057 120.400 0.032 0.000 2.211 376 K HA -0.016 4.305 4.320 0.001 0.000 0.201 376 K C 1.270 177.900 176.600 0.050 0.000 1.052 376 K CA 0.946 57.257 56.287 0.040 0.000 0.973 376 K CB -0.123 32.349 32.500 -0.046 0.000 0.766 376 K HN 0.200 nan 8.250 nan 0.000 0.466 377 N N 0.596 119.321 118.700 0.042 0.000 2.402 377 N HA -0.038 4.703 4.740 0.001 0.000 0.174 377 N C 0.079 175.625 175.510 0.060 0.000 1.027 377 N CA 0.554 53.629 53.050 0.042 0.000 0.891 377 N CB 0.320 38.824 38.487 0.029 0.000 1.016 377 N HN 0.095 nan 8.380 nan 0.000 0.439 378 N N -0.365 118.388 118.700 0.089 0.000 2.646 378 N HA 0.198 4.938 4.740 0.001 0.000 0.296 378 N C -2.212 173.393 175.510 0.157 0.000 1.886 378 N CA -1.587 51.522 53.050 0.099 0.000 0.855 378 N CB 0.855 39.395 38.487 0.089 0.000 1.336 378 N HN -0.046 nan 8.380 nan 0.000 0.496 379 P HA -0.221 nan 4.420 nan 0.000 0.215 379 P C 0.542 177.918 177.300 0.127 0.000 1.163 379 P CA 1.463 64.628 63.100 0.108 0.000 0.894 379 P CB 0.336 32.048 31.700 0.020 0.000 0.791 380 K N -0.091 120.315 120.400 0.010 0.000 2.486 380 K HA -0.012 4.309 4.320 0.001 0.000 0.194 380 K C 1.065 177.622 176.600 -0.071 0.000 1.033 380 K CA 0.212 56.457 56.287 -0.071 0.000 1.004 380 K CB -0.708 31.756 32.500 -0.061 0.000 0.798 380 K HN 0.364 nan 8.250 nan 0.000 0.495 381 D N 1.437 121.803 120.400 -0.057 0.000 2.361 381 D HA -0.044 4.597 4.640 0.001 0.000 0.239 381 D C -0.012 176.113 176.300 -0.291 0.000 1.200 381 D CA 0.106 54.030 54.000 -0.126 0.000 0.915 381 D CB 0.788 41.546 40.800 -0.069 0.000 1.170 381 D HN -0.040 nan 8.370 nan 0.000 0.444 382 R N 1.277 121.646 120.500 -0.220 0.000 2.609 382 R HA 0.181 4.522 4.340 0.001 0.000 0.326 382 R C 0.516 176.698 176.300 -0.196 0.000 1.090 382 R CA -0.155 55.830 56.100 -0.193 0.000 1.072 382 R CB 0.487 30.749 30.300 -0.064 0.000 1.330 382 R HN 0.145 nan 8.270 nan 0.000 0.572 383 R N -0.101 120.219 120.500 -0.300 0.000 2.577 383 R HA 0.137 4.478 4.340 0.001 0.000 0.344 383 R C -0.554 175.724 176.300 -0.037 0.000 1.037 383 R CA -0.118 55.904 56.100 -0.130 0.000 1.102 383 R CB 0.370 30.622 30.300 -0.079 0.000 1.313 383 R HN 0.182 nan 8.270 nan 0.000 0.561 384 H N 0.831 119.950 119.070 0.081 0.000 3.291 384 H HA 0.195 4.752 4.556 0.001 0.000 0.256 384 H C -0.077 175.362 175.328 0.185 0.000 1.315 384 H CA 0.273 56.393 56.048 0.120 0.000 1.521 384 H CB -0.273 29.589 29.762 0.168 0.000 1.621 384 H HN 0.102 nan 8.280 nan 0.000 0.498 385 I N 3.264 123.965 120.570 0.218 0.000 2.619 385 I HA 0.161 4.332 4.170 0.001 0.000 0.292 385 I C -0.842 175.340 176.117 0.109 0.000 1.100 385 I CA -0.919 60.483 61.300 0.171 0.000 1.043 385 I CB 2.800 40.852 38.000 0.086 0.000 1.239 385 I HN 0.168 nan 8.210 nan 0.000 0.420 386 L N 4.745 126.047 121.223 0.130 0.000 2.385 386 L HA 0.725 5.066 4.340 0.001 0.000 0.273 386 L C -0.523 176.411 176.870 0.106 0.000 0.990 386 L CA 0.089 54.946 54.840 0.028 0.000 0.821 386 L CB 2.027 44.054 42.059 -0.054 0.000 1.279 386 L HN 0.641 nan 8.230 nan 0.000 0.412 387 T N 2.592 117.223 114.554 0.128 0.000 2.916 387 T HA 0.741 5.092 4.350 0.001 0.000 0.305 387 T C -0.106 174.838 174.700 0.407 0.000 1.119 387 T CA 0.232 62.482 62.100 0.249 0.000 1.008 387 T CB 1.679 70.647 68.868 0.167 0.000 1.129 387 T HN 0.705 nan 8.240 nan 0.000 0.480 388 A N 3.072 126.176 122.820 0.473 0.000 2.469 388 A HA 0.301 4.622 4.320 0.001 0.000 0.245 388 A C 0.278 178.062 177.584 0.334 0.000 1.221 388 A CA -0.536 51.760 52.037 0.431 0.000 0.946 388 A CB 0.181 19.410 19.000 0.381 0.000 1.049 388 A HN 0.784 nan 8.150 nan 0.000 0.529 389 W N 2.296 123.743 121.300 0.244 0.000 2.318 389 W HA 0.321 4.983 4.660 0.003 0.000 0.362 389 W C -0.952 175.684 176.519 0.196 0.000 0.978 389 W CA -0.558 56.886 57.345 0.166 0.000 1.509 389 W CB 0.324 29.869 29.460 0.142 0.000 1.437 389 W HN 0.212 nan 8.180 nan 0.000 0.361 390 N N 6.923 125.451 118.700 -0.287 0.000 2.546 390 N HA 0.193 4.934 4.740 0.001 0.000 0.238 390 N C -1.824 173.466 175.510 -0.367 0.000 0.984 390 N CA -1.868 51.052 53.050 -0.216 0.000 0.935 390 N CB 1.629 39.911 38.487 -0.342 0.000 1.122 390 N HN 0.091 nan 8.380 nan 0.000 0.510 391 P HA -0.089 nan 4.420 nan 0.000 0.218 391 P C 0.687 177.898 177.300 -0.148 0.000 1.146 391 P CA 1.287 64.289 63.100 -0.164 0.000 0.813 391 P CB 0.399 32.117 31.700 0.031 0.000 0.778 392 S N -1.542 114.083 115.700 -0.125 0.000 2.496 392 S HA 0.146 4.617 4.470 0.001 0.000 0.224 392 S C 1.830 176.343 174.600 -0.144 0.000 0.996 392 S CA 0.764 58.903 58.200 -0.103 0.000 0.927 392 S CB -0.312 62.849 63.200 -0.064 0.000 0.774 392 S HN 0.151 nan 8.310 nan 0.000 0.524 393 A N 1.353 124.043 122.820 -0.217 0.000 2.085 393 A HA 0.384 4.705 4.320 0.001 0.000 0.208 393 A C 1.843 179.263 177.584 -0.275 0.000 1.191 393 A CA -0.006 51.884 52.037 -0.245 0.000 0.799 393 A CB -0.502 18.327 19.000 -0.285 0.000 0.877 393 A HN 0.367 nan 8.150 nan 0.000 0.473 394 L N 0.884 121.909 121.223 -0.330 0.000 2.054 394 L HA -0.321 4.020 4.340 0.001 0.000 0.220 394 L C 2.868 179.609 176.870 -0.216 0.000 1.081 394 L CA 2.035 56.670 54.840 -0.341 0.000 0.780 394 L CB -0.729 41.089 42.059 -0.401 0.000 0.893 394 L HN 0.600 nan 8.230 nan 0.000 0.438 395 S N -1.104 114.499 115.700 -0.162 0.000 2.507 395 S HA -0.163 4.308 4.470 0.001 0.000 0.235 395 S C 1.616 176.153 174.600 -0.104 0.000 0.988 395 S CA 0.803 58.940 58.200 -0.105 0.000 0.944 395 S CB -0.199 62.957 63.200 -0.073 0.000 0.762 395 S HN 0.583 nan 8.310 nan 0.000 0.526 396 Q N -0.120 119.588 119.800 -0.152 0.000 2.282 396 Q HA 0.365 4.706 4.340 0.001 0.000 0.206 396 Q C -0.118 175.736 176.000 -0.243 0.000 0.878 396 Q CA -0.048 55.656 55.803 -0.165 0.000 0.944 396 Q CB 0.132 28.756 28.738 -0.190 0.000 1.100 396 Q HN 0.584 nan 8.270 nan 0.000 0.509 397 M N -0.035 119.423 119.600 -0.238 0.000 2.249 397 M HA 0.238 4.719 4.480 0.001 0.000 0.351 397 M C 0.998 177.238 176.300 -0.101 0.000 1.180 397 M CA -0.225 54.930 55.300 -0.242 0.000 1.127 397 M CB 1.152 33.593 32.600 -0.266 0.000 1.546 397 M HN 0.077 nan 8.290 nan 0.000 0.461 398 A N 2.940 125.744 122.820 -0.026 0.000 2.070 398 A HA 0.093 4.414 4.320 0.001 0.000 0.220 398 A C 0.343 178.080 177.584 0.255 0.000 1.159 398 A CA 1.291 53.425 52.037 0.162 0.000 0.656 398 A CB -0.006 19.159 19.000 0.274 0.000 0.800 398 A HN 0.577 nan 8.150 nan 0.000 0.453 399 L N -1.282 120.039 121.223 0.162 0.000 2.611 399 L HA 0.457 4.797 4.340 0.001 0.000 0.260 399 L C -2.864 174.033 176.870 0.045 0.000 0.924 399 L CA -1.797 53.142 54.840 0.165 0.000 0.901 399 L CB 2.071 44.273 42.059 0.238 0.000 1.369 399 L HN -0.150 nan 8.230 nan 0.000 0.415 400 P HA 0.340 nan 4.420 nan 0.000 0.272 400 P C -2.696 174.616 177.300 0.021 0.000 1.240 400 P CA -1.048 62.017 63.100 -0.058 0.000 0.791 400 P CB -0.273 31.433 31.700 0.011 0.000 0.978 401 P HA 0.072 nan 4.420 nan 0.000 0.272 401 P C -0.048 177.467 177.300 0.358 0.000 1.223 401 P CA -0.069 63.017 63.100 -0.023 0.000 0.784 401 P CB 0.672 32.312 31.700 -0.100 0.000 0.923 402 C N -0.127 119.443 119.300 0.450 0.000 2.520 402 C HA 0.055 4.516 4.460 0.001 0.000 0.291 402 C C 1.182 176.403 174.990 0.386 0.000 1.364 402 C CA 0.349 59.605 59.018 0.396 0.000 1.781 402 C CB -1.704 26.286 27.740 0.416 0.000 2.171 402 C HN 0.682 nan 8.230 nan 0.000 0.516 403 H N -0.336 118.990 119.070 0.427 0.000 2.782 403 H HA 0.497 5.053 4.556 0.001 0.000 0.285 403 H C 0.391 175.997 175.328 0.464 0.000 1.093 403 H CA -0.487 55.748 56.048 0.312 0.000 1.410 403 H CB 0.624 30.529 29.762 0.239 0.000 1.439 403 H HN -0.046 nan 8.280 nan 0.000 0.469 404 V N 3.373 123.532 119.914 0.408 0.000 2.922 404 V HA 0.155 4.276 4.120 0.001 0.000 0.242 404 V C 0.281 176.609 176.094 0.389 0.000 1.094 404 V CA 0.355 62.912 62.300 0.427 0.000 1.106 404 V CB 0.217 32.259 31.823 0.365 0.000 0.799 404 V HN 0.711 nan 8.190 nan 0.000 0.474 405 L N -0.131 121.287 121.223 0.325 0.000 2.556 405 L HA 0.650 4.991 4.340 0.001 0.000 0.257 405 L C -1.409 175.570 176.870 0.182 0.000 0.955 405 L CA -0.017 54.972 54.840 0.247 0.000 0.850 405 L CB 2.407 44.576 42.059 0.184 0.000 1.398 405 L HN 0.116 nan 8.230 nan 0.000 0.412 406 S N 2.363 118.144 115.700 0.135 0.000 2.603 406 S HA 0.526 4.997 4.470 0.001 0.000 0.274 406 S C -1.374 173.169 174.600 -0.094 0.000 1.168 406 S CA -0.750 57.444 58.200 -0.010 0.000 0.963 406 S CB 1.778 65.015 63.200 0.061 0.000 1.078 406 S HN 0.736 nan 8.310 nan 0.000 0.477 407 Q N 1.824 121.485 119.800 -0.231 0.000 2.342 407 Q HA 0.634 4.975 4.340 0.001 0.000 0.267 407 Q C -1.962 173.895 176.000 -0.238 0.000 1.038 407 Q CA -0.754 54.996 55.803 -0.088 0.000 0.832 407 Q CB 1.391 30.148 28.738 0.031 0.000 1.323 407 Q HN 0.809 nan 8.270 nan 0.000 0.448 408 Y N 1.606 122.028 120.300 0.204 0.000 2.499 408 Y HA 0.493 5.044 4.550 0.002 0.000 0.347 408 Y C -1.318 174.773 175.900 0.320 0.000 0.987 408 Y CA -0.826 57.395 58.100 0.202 0.000 1.044 408 Y CB 1.913 40.434 38.460 0.102 0.000 1.245 408 Y HN 0.590 nan 8.280 nan 0.000 0.461 409 Y N 1.643 122.077 120.300 0.223 0.000 2.298 409 Y HA 0.546 5.098 4.550 0.002 0.000 0.322 409 Y C -1.706 174.199 175.900 0.009 0.000 1.138 409 Y CA -1.084 57.099 58.100 0.138 0.000 1.127 409 Y CB 1.070 39.576 38.460 0.077 0.000 1.178 409 Y HN 0.403 nan 8.280 nan 0.000 0.428 410 V N 5.844 125.514 119.914 -0.407 0.000 2.389 410 V HA 0.206 4.326 4.120 0.001 0.000 0.264 410 V C 0.484 176.274 176.094 -0.506 0.000 1.049 410 V CA -0.182 61.816 62.300 -0.503 0.000 0.932 410 V CB 0.580 32.016 31.823 -0.646 0.000 1.011 410 V HN 0.847 nan 8.190 nan 0.000 0.475 411 T N 1.190 115.623 114.554 -0.200 0.000 2.900 411 T HA 0.068 4.418 4.350 0.001 0.000 0.307 411 T C 1.219 175.881 174.700 -0.062 0.000 1.065 411 T CA -0.009 62.078 62.100 -0.021 0.000 1.105 411 T CB 0.292 69.229 68.868 0.116 0.000 0.979 411 T HN 0.623 nan 8.240 nan 0.000 0.544 412 N N 1.353 120.051 118.700 -0.004 0.000 2.132 412 N HA -0.181 4.560 4.740 0.001 0.000 0.191 412 N C 1.099 176.621 175.510 0.020 0.000 1.015 412 N CA 1.465 54.517 53.050 0.004 0.000 0.864 412 N CB -0.130 38.377 38.487 0.032 0.000 1.006 412 N HN 0.845 nan 8.380 nan 0.000 0.430 413 D N -0.423 119.999 120.400 0.037 0.000 2.358 413 D HA -0.006 4.635 4.640 0.001 0.000 0.224 413 D C -0.256 176.080 176.300 0.059 0.000 1.123 413 D CA -0.006 54.024 54.000 0.052 0.000 0.833 413 D CB -0.274 40.562 40.800 0.060 0.000 0.946 413 D HN -0.019 nan 8.370 nan 0.000 0.505 414 N N -0.676 118.042 118.700 0.029 0.000 2.815 414 N HA -0.132 4.609 4.740 0.001 0.000 0.248 414 N C -0.802 174.766 175.510 0.096 0.000 1.110 414 N CA 0.475 53.564 53.050 0.064 0.000 0.699 414 N CB -1.984 36.608 38.487 0.175 0.000 1.040 414 N HN 0.370 nan 8.380 nan 0.000 0.555 415 C N 0.181 119.502 119.300 0.035 0.000 2.345 415 C HA 0.744 5.204 4.460 0.001 0.000 0.370 415 C C 0.809 175.787 174.990 -0.020 0.000 1.209 415 C CA -0.921 58.132 59.018 0.059 0.000 2.133 415 C CB 1.285 29.071 27.740 0.078 0.000 2.293 415 C HN 0.413 nan 8.230 nan 0.000 0.544 416 L N 1.616 122.870 121.223 0.052 0.000 2.325 416 L HA 0.554 4.895 4.340 0.001 0.000 0.281 416 L C -0.106 176.843 176.870 0.131 0.000 1.004 416 L CA 0.624 55.497 54.840 0.056 0.000 0.823 416 L CB 1.297 43.430 42.059 0.123 0.000 1.236 416 L HN 0.792 nan 8.230 nan 0.000 0.415 417 S N 3.116 118.919 115.700 0.172 0.000 2.638 417 S HA 0.682 5.152 4.470 0.001 0.000 0.298 417 S C -1.113 173.564 174.600 0.129 0.000 1.111 417 S CA -0.554 57.729 58.200 0.137 0.000 1.027 417 S CB 1.557 64.822 63.200 0.108 0.000 1.064 417 S HN 0.819 nan 8.310 nan 0.000 0.525 418 C N 2.278 121.591 119.300 0.021 0.000 2.626 418 C HA 0.619 5.080 4.460 0.001 0.000 0.310 418 C C -0.969 173.915 174.990 -0.176 0.000 1.191 418 C CA -0.728 58.206 59.018 -0.139 0.000 1.517 418 C CB 0.015 27.716 27.740 -0.065 0.000 2.102 418 C HN 0.985 nan 8.230 nan 0.000 0.479 419 N N 3.287 121.843 118.700 -0.241 0.000 2.372 419 N HA 0.622 5.363 4.740 0.001 0.000 0.285 419 N C -1.487 173.908 175.510 -0.192 0.000 1.008 419 N CA -0.534 52.419 53.050 -0.163 0.000 0.880 419 N CB 1.804 40.318 38.487 0.044 0.000 1.239 419 N HN 0.620 nan 8.380 nan 0.000 0.484 420 L N 3.380 124.463 121.223 -0.233 0.000 2.313 420 L HA 0.432 4.773 4.340 0.001 0.000 0.283 420 L C -1.489 175.354 176.870 -0.046 0.000 1.013 420 L CA -0.688 54.000 54.840 -0.252 0.000 0.816 420 L CB 0.722 42.444 42.059 -0.563 0.000 1.236 420 L HN 0.478 nan 8.230 nan 0.000 0.419 421 Y N 4.241 124.546 120.300 0.009 0.000 2.341 421 Y HA 0.498 5.049 4.550 0.001 0.000 0.340 421 Y C -0.384 175.554 175.900 0.064 0.000 0.997 421 Y CA -0.095 58.054 58.100 0.082 0.000 1.149 421 Y CB 1.031 39.536 38.460 0.075 0.000 1.171 421 Y HN 0.764 nan 8.280 nan 0.000 0.494 422 Q N 6.561 126.040 119.800 -0.535 0.000 2.341 422 Q HA 0.316 4.657 4.340 0.001 0.000 0.268 422 Q C 0.443 176.262 176.000 -0.300 0.000 1.013 422 Q CA -0.817 54.855 55.803 -0.218 0.000 0.798 422 Q CB 1.200 29.863 28.738 -0.124 0.000 1.253 422 Q HN 0.913 nan 8.270 nan 0.000 0.457 423 R N 1.639 122.156 120.500 0.029 0.000 2.092 423 R HA 0.060 4.401 4.340 0.001 0.000 0.231 423 R C 0.366 176.740 176.300 0.124 0.000 1.119 423 R CA 1.232 57.414 56.100 0.138 0.000 0.970 423 R CB 0.107 30.508 30.300 0.167 0.000 0.864 423 R HN 0.386 nan 8.270 nan 0.000 0.440 424 S N 0.085 115.873 115.700 0.147 0.000 2.680 424 S HA 0.138 4.609 4.470 0.001 0.000 0.153 424 S C -0.925 173.791 174.600 0.193 0.000 1.224 424 S CA -0.802 57.536 58.200 0.230 0.000 1.197 424 S CB 0.075 63.435 63.200 0.266 0.000 1.634 424 S HN 0.461 nan 8.310 nan 0.000 0.422 425 C N 3.422 122.765 119.300 0.072 0.000 2.590 425 C HA 0.329 4.790 4.460 0.001 0.000 0.411 425 C C 0.535 175.384 174.990 -0.235 0.000 1.420 425 C CA 0.066 59.084 59.018 -0.001 0.000 1.643 425 C CB -1.243 26.488 27.740 -0.015 0.000 2.528 425 C HN 0.802 nan 8.230 nan 0.000 0.606 426 D N 5.371 125.678 120.400 -0.156 0.000 2.339 426 D HA 0.164 4.805 4.640 0.001 0.000 0.241 426 D C 0.787 177.051 176.300 -0.060 0.000 1.183 426 D CA -0.506 53.336 54.000 -0.263 0.000 0.859 426 D CB 0.652 41.578 40.800 0.210 0.000 1.067 426 D HN 0.407 nan 8.370 nan 0.000 0.484 427 L N 4.027 125.188 121.223 -0.103 0.000 2.127 427 L HA 0.064 4.405 4.340 0.001 0.000 0.211 427 L C 2.305 179.296 176.870 0.201 0.000 1.089 427 L CA 1.999 56.875 54.840 0.060 0.000 0.757 427 L CB -1.116 40.926 42.059 -0.027 0.000 0.899 427 L HN 0.775 nan 8.230 nan 0.000 0.434 428 G N -1.727 107.184 108.800 0.186 0.000 2.394 428 G HA2 -0.139 3.821 3.960 0.001 0.000 0.214 428 G HA3 -0.139 3.821 3.960 0.001 0.000 0.214 428 G C 1.459 176.389 174.900 0.051 0.000 1.176 428 G CA 0.545 45.733 45.100 0.147 0.000 0.786 428 G HN 0.261 nan 8.290 nan 0.000 0.533 429 L N 0.106 121.353 121.223 0.040 0.000 2.435 429 L HA 0.378 4.719 4.340 0.001 0.000 0.195 429 L C 2.894 179.698 176.870 -0.109 0.000 1.072 429 L CA 1.392 56.183 54.840 -0.082 0.000 0.833 429 L CB -1.038 40.940 42.059 -0.134 0.000 1.081 429 L HN 0.216 nan 8.230 nan 0.000 0.485 430 G N -1.616 107.165 108.800 -0.032 0.000 2.404 430 G HA2 -0.238 3.723 3.960 0.001 0.000 0.215 430 G HA3 -0.238 3.723 3.960 0.001 0.000 0.215 430 G C 1.788 176.744 174.900 0.094 0.000 1.174 430 G CA 1.051 46.146 45.100 -0.008 0.000 0.780 430 G HN 0.336 nan 8.290 nan 0.000 0.537 431 S N 1.339 117.101 115.700 0.102 0.000 2.359 431 S HA -0.084 4.386 4.470 0.001 0.000 0.223 431 S C 0.263 174.899 174.600 0.060 0.000 1.039 431 S CA 1.849 60.123 58.200 0.123 0.000 1.042 431 S CB -0.796 62.541 63.200 0.228 0.000 0.915 431 S HN 0.270 nan 8.310 nan 0.000 0.439 432 P HA 0.006 nan 4.420 nan 0.000 0.221 432 P C 0.840 178.153 177.300 0.021 0.000 1.150 432 P CA 0.742 63.754 63.100 -0.146 0.000 0.800 432 P CB -0.054 31.554 31.700 -0.153 0.000 0.787 433 F N 0.449 120.335 119.950 -0.106 0.000 2.075 433 F HA -0.174 4.354 4.527 0.001 0.000 0.297 433 F C 2.092 177.858 175.800 -0.056 0.000 1.113 433 F CA 1.375 59.333 58.000 -0.070 0.000 1.218 433 F CB -1.332 37.650 39.000 -0.029 0.000 0.984 433 F HN -0.050 nan 8.300 nan 0.000 0.472 434 N N 0.545 119.345 118.700 0.166 0.000 2.104 434 N HA -0.186 4.555 4.740 0.001 0.000 0.190 434 N C 2.120 177.658 175.510 0.047 0.000 1.024 434 N CA 1.553 54.673 53.050 0.118 0.000 0.853 434 N CB -0.627 37.902 38.487 0.070 0.000 1.008 434 N HN 0.291 nan 8.380 nan 0.000 0.424 435 I N 1.549 122.052 120.570 -0.112 0.000 2.118 435 I HA -0.295 3.876 4.170 0.001 0.000 0.241 435 I C 2.483 178.362 176.117 -0.396 0.000 1.070 435 I CA 1.461 62.551 61.300 -0.350 0.000 1.327 435 I CB -0.394 37.228 38.000 -0.630 0.000 1.034 435 I HN 0.083 nan 8.210 nan 0.000 0.405 436 A N -0.550 122.055 122.820 -0.357 0.000 1.902 436 A HA -0.227 4.094 4.320 0.001 0.000 0.217 436 A C 2.473 180.019 177.584 -0.064 0.000 1.181 436 A CA 2.240 54.104 52.037 -0.288 0.000 0.623 436 A CB -0.867 18.017 19.000 -0.193 0.000 0.818 436 A HN 0.382 nan 8.150 nan 0.000 0.443 437 S N -1.658 114.007 115.700 -0.059 0.000 2.351 437 S HA -0.175 4.296 4.470 0.001 0.000 0.220 437 S C 1.889 176.455 174.600 -0.057 0.000 1.035 437 S CA 1.724 59.896 58.200 -0.046 0.000 1.031 437 S CB -0.509 62.674 63.200 -0.029 0.000 0.928 437 S HN 0.639 nan 8.310 nan 0.000 0.433 438 Y N 1.576 121.875 120.300 -0.002 0.000 2.352 438 Y HA 0.018 4.570 4.550 0.002 0.000 0.292 438 Y C 2.491 178.408 175.900 0.029 0.000 1.136 438 Y CA 0.624 58.750 58.100 0.044 0.000 1.227 438 Y CB -0.570 37.898 38.460 0.014 0.000 0.991 438 Y HN 0.337 nan 8.280 nan 0.000 0.545 439 A N 0.696 123.547 122.820 0.052 0.000 1.859 439 A HA -0.235 4.086 4.320 0.001 0.000 0.217 439 A C 2.195 179.885 177.584 0.176 0.000 1.198 439 A CA 2.204 54.243 52.037 0.003 0.000 0.629 439 A CB -1.099 17.696 19.000 -0.340 0.000 0.830 439 A HN 0.466 nan 8.150 nan 0.000 0.446 440 I N -0.900 119.813 120.570 0.239 0.000 2.142 440 I HA -0.227 3.944 4.170 0.001 0.000 0.240 440 I C 2.422 178.602 176.117 0.105 0.000 1.078 440 I CA 1.328 62.741 61.300 0.188 0.000 1.343 440 I CB -0.419 37.676 38.000 0.158 0.000 1.046 440 I HN 0.406 nan 8.210 nan 0.000 0.405 441 L N 0.637 121.886 121.223 0.042 0.000 2.081 441 L HA -0.238 4.103 4.340 0.001 0.000 0.212 441 L C 2.362 179.273 176.870 0.068 0.000 1.080 441 L CA 2.184 57.030 54.840 0.010 0.000 0.754 441 L CB -1.096 40.923 42.059 -0.066 0.000 0.893 441 L HN 0.189 nan 8.230 nan 0.000 0.433 442 T N -0.820 113.825 114.554 0.152 0.000 2.857 442 T HA -0.097 4.254 4.350 0.001 0.000 0.266 442 T C 1.885 176.685 174.700 0.166 0.000 1.048 442 T CA 1.666 63.884 62.100 0.197 0.000 1.139 442 T CB -0.131 68.879 68.868 0.238 0.000 0.874 442 T HN 0.322 nan 8.240 nan 0.000 0.455 443 M N 0.261 119.968 119.600 0.178 0.000 2.132 443 M HA 0.023 4.504 4.480 0.001 0.000 0.263 443 M C 2.384 178.868 176.300 0.307 0.000 1.065 443 M CA 1.522 56.970 55.300 0.247 0.000 1.122 443 M CB -0.450 32.269 32.600 0.199 0.000 1.365 443 M HN 0.235 nan 8.290 nan 0.000 0.411 444 M N 0.178 119.861 119.600 0.138 0.000 2.065 444 M HA -0.233 4.248 4.480 0.001 0.000 0.259 444 M C 2.125 178.433 176.300 0.013 0.000 1.069 444 M CA 1.752 56.950 55.300 -0.169 0.000 1.110 444 M CB -0.576 31.788 32.600 -0.395 0.000 1.328 444 M HN 0.257 nan 8.290 nan 0.000 0.405 445 L N -0.360 120.873 121.223 0.017 0.000 2.127 445 L HA -0.189 4.152 4.340 0.001 0.000 0.211 445 L C 2.756 179.670 176.870 0.074 0.000 1.089 445 L CA 1.088 55.931 54.840 0.005 0.000 0.757 445 L CB -0.832 41.175 42.059 -0.085 0.000 0.899 445 L HN 0.321 nan 8.230 nan 0.000 0.434 446 A N -0.842 122.060 122.820 0.136 0.000 1.898 446 A HA -0.235 4.086 4.320 0.001 0.000 0.216 446 A C 2.267 179.922 177.584 0.120 0.000 1.181 446 A CA 1.444 53.592 52.037 0.185 0.000 0.620 446 A CB -0.449 18.681 19.000 0.216 0.000 0.819 446 A HN 0.441 nan 8.150 nan 0.000 0.442 447 Q N -0.275 119.611 119.800 0.142 0.000 2.002 447 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 447 Q C 2.029 178.039 176.000 0.017 0.000 0.988 447 Q CA 2.147 58.012 55.803 0.103 0.000 0.843 447 Q CB -0.281 28.539 28.738 0.136 0.000 0.908 447 Q HN 0.372 nan 8.270 nan 0.000 0.420 448 V N -0.072 119.859 119.914 0.029 0.000 2.453 448 V HA -0.312 3.809 4.120 0.001 0.000 0.252 448 V C 1.951 177.997 176.094 -0.080 0.000 1.068 448 V CA 1.537 63.825 62.300 -0.019 0.000 1.070 448 V CB -0.277 31.557 31.823 0.019 0.000 0.664 448 V HN 0.555 nan 8.190 nan 0.000 0.461 449 C N -0.309 118.923 119.300 -0.114 0.000 2.906 449 C HA 0.532 4.993 4.460 0.001 0.000 0.274 449 C C 1.763 176.424 174.990 -0.548 0.000 1.257 449 C CA 0.042 58.910 59.018 -0.250 0.000 1.695 449 C CB -0.584 27.069 27.740 -0.144 0.000 1.958 449 C HN 0.809 nan 8.230 nan 0.000 0.619 450 G N 0.122 108.685 108.800 -0.395 0.000 2.149 450 G HA2 -0.229 3.732 3.960 0.001 0.000 0.235 450 G HA3 -0.229 3.732 3.960 0.001 0.000 0.235 450 G C -0.318 174.312 174.900 -0.450 0.000 1.018 450 G CA 0.060 44.918 45.100 -0.404 0.000 0.728 450 G HN 0.581 nan 8.290 nan 0.000 0.508 451 Y N -0.612 119.706 120.300 0.030 0.000 2.686 451 Y HA 0.737 5.288 4.550 0.002 0.000 0.330 451 Y C 0.618 176.554 175.900 0.059 0.000 1.082 451 Y CA -1.344 56.779 58.100 0.039 0.000 1.158 451 Y CB 0.939 39.417 38.460 0.031 0.000 1.333 451 Y HN -0.002 nan 8.280 nan 0.000 0.519 452 E N 2.146 122.499 120.200 0.255 0.000 2.222 452 E HA 0.304 4.655 4.350 0.001 0.000 0.272 452 E C -2.695 173.997 176.600 0.153 0.000 0.982 452 E CA -2.159 54.342 56.400 0.168 0.000 0.842 452 E CB 1.265 31.043 29.700 0.130 0.000 1.144 452 E HN 0.212 nan 8.360 nan 0.000 0.397 453 P HA 0.087 nan 4.420 nan 0.000 0.276 453 P C -0.039 177.310 177.300 0.081 0.000 1.230 453 P CA 0.095 63.261 63.100 0.109 0.000 0.776 453 P CB 1.123 32.878 31.700 0.092 0.000 0.888 454 G N 3.119 111.965 108.800 0.077 0.000 2.992 454 G HA2 0.206 4.167 3.960 0.001 0.000 0.201 454 G HA3 0.206 4.167 3.960 0.001 0.000 0.201 454 G C -0.474 174.435 174.900 0.015 0.000 2.057 454 G CA -0.075 45.056 45.100 0.053 0.000 0.800 454 G HN 0.498 nan 8.290 nan 0.000 0.700 455 E N -0.964 119.240 120.200 0.007 0.000 2.299 455 E HA 0.576 4.927 4.350 0.001 0.000 0.265 455 E C -1.753 174.826 176.600 -0.036 0.000 0.911 455 E CA -0.723 55.651 56.400 -0.044 0.000 0.789 455 E CB 2.793 32.449 29.700 -0.073 0.000 1.246 455 E HN 0.164 nan 8.360 nan 0.000 0.427 456 L N 1.503 122.697 121.223 -0.049 0.000 2.381 456 L HA 0.675 5.016 4.340 0.001 0.000 0.274 456 L C -1.586 175.241 176.870 -0.072 0.000 0.988 456 L CA -0.441 54.377 54.840 -0.037 0.000 0.824 456 L CB 1.462 43.522 42.059 0.002 0.000 1.263 456 L HN 0.605 nan 8.230 nan 0.000 0.410 457 A N 6.276 128.976 122.820 -0.200 0.000 2.330 457 A HA 0.823 5.144 4.320 0.001 0.000 0.313 457 A C -0.973 176.271 177.584 -0.565 0.000 1.124 457 A CA -0.408 51.385 52.037 -0.407 0.000 0.774 457 A CB 0.698 19.387 19.000 -0.519 0.000 1.198 457 A HN 0.663 nan 8.150 nan 0.000 0.465 458 I N 2.176 122.433 120.570 -0.522 0.000 2.378 458 I HA 0.369 4.540 4.170 0.001 0.000 0.291 458 I C -1.176 174.600 176.117 -0.569 0.000 0.992 458 I CA -0.219 60.807 61.300 -0.457 0.000 1.154 458 I CB 1.441 39.343 38.000 -0.162 0.000 1.315 458 I HN 0.583 nan 8.210 nan 0.000 0.448 459 F N 6.486 126.344 119.950 -0.152 0.000 2.404 459 F HA 0.517 5.045 4.527 0.002 0.000 0.354 459 F C 0.238 175.773 175.800 -0.441 0.000 1.122 459 F CA -0.792 57.088 58.000 -0.200 0.000 1.080 459 F CB 1.093 40.059 39.000 -0.057 0.000 1.131 459 F HN 0.122 nan 8.300 nan 0.000 0.471 460 I N 2.270 122.723 120.570 -0.195 0.000 2.460 460 I HA 0.381 4.552 4.170 0.001 0.000 0.298 460 I C 0.787 176.673 176.117 -0.385 0.000 0.989 460 I CA -0.284 60.824 61.300 -0.320 0.000 1.173 460 I CB 1.443 39.347 38.000 -0.159 0.000 1.338 460 I HN 0.729 nan 8.210 nan 0.000 0.456 461 G N 3.455 112.035 108.800 -0.367 0.000 2.542 461 G HA2 -0.062 3.899 3.960 0.001 0.000 0.211 461 G HA3 -0.062 3.899 3.960 0.001 0.000 0.211 461 G C 0.148 175.060 174.900 0.021 0.000 1.702 461 G CA 0.160 45.119 45.100 -0.235 0.000 0.935 461 G HN 0.631 nan 8.290 nan 0.000 0.509 462 D N 2.013 122.590 120.400 0.296 0.000 2.435 462 D HA 0.434 5.075 4.640 0.001 0.000 0.230 462 D C 0.035 176.514 176.300 0.297 0.000 1.215 462 D CA -0.160 54.056 54.000 0.361 0.000 0.947 462 D CB 0.338 41.311 40.800 0.288 0.000 1.048 462 D HN 0.251 nan 8.370 nan 0.000 0.512 463 A N 5.575 128.495 122.820 0.167 0.000 2.310 463 A HA 0.416 4.737 4.320 0.001 0.000 0.300 463 A C -0.059 177.566 177.584 0.068 0.000 1.269 463 A CA -0.382 51.679 52.037 0.039 0.000 0.909 463 A CB 0.233 19.226 19.000 -0.013 0.000 1.144 463 A HN 0.719 nan 8.150 nan 0.000 0.540 464 H N 0.409 119.457 119.070 -0.037 0.000 2.977 464 H HA 0.721 5.278 4.556 0.001 0.000 0.350 464 H C -1.784 173.495 175.328 -0.083 0.000 1.238 464 H CA -1.274 54.727 56.048 -0.078 0.000 1.124 464 H CB 1.312 30.968 29.762 -0.177 0.000 1.866 464 H HN 0.395 nan 8.280 nan 0.000 0.550 465 I N 1.598 122.199 120.570 0.051 0.000 2.498 465 I HA 0.190 4.360 4.170 0.001 0.000 0.290 465 I C -0.863 175.298 176.117 0.074 0.000 1.032 465 I CA -0.856 60.497 61.300 0.089 0.000 1.073 465 I CB 1.647 39.738 38.000 0.151 0.000 1.251 465 I HN 0.396 nan 8.210 nan 0.000 0.426 466 Y N 4.141 124.504 120.300 0.106 0.000 2.346 466 Y HA -0.003 4.548 4.550 0.002 0.000 0.330 466 Y C 1.726 177.596 175.900 -0.049 0.000 1.178 466 Y CA -0.071 57.980 58.100 -0.082 0.000 1.331 466 Y CB 0.692 38.936 38.460 -0.360 0.000 1.253 466 Y HN 0.617 nan 8.280 nan 0.000 0.529 467 E N 0.840 121.142 120.200 0.169 0.000 2.265 467 E HA -0.249 4.102 4.350 0.001 0.000 0.196 467 E C 0.347 177.044 176.600 0.162 0.000 0.996 467 E CA 1.562 58.114 56.400 0.254 0.000 0.832 467 E CB -0.508 29.371 29.700 0.297 0.000 0.756 467 E HN 0.913 nan 8.360 nan 0.000 0.491 468 N N -0.531 118.195 118.700 0.043 0.000 2.434 468 N HA -0.046 4.695 4.740 0.001 0.000 0.196 468 N C 0.771 176.379 175.510 0.164 0.000 1.183 468 N CA 0.091 53.172 53.050 0.053 0.000 0.849 468 N CB -0.097 38.387 38.487 -0.004 0.000 0.992 468 N HN 0.320 nan 8.380 nan 0.000 0.460 469 H N -1.038 118.123 119.070 0.151 0.000 2.755 469 H HA 0.177 4.734 4.556 0.002 0.000 0.273 469 H C 1.069 176.452 175.328 0.092 0.000 1.055 469 H CA -0.693 55.426 56.048 0.118 0.000 1.191 469 H CB 0.639 30.487 29.762 0.144 0.000 1.536 469 H HN 0.073 nan 8.280 nan 0.000 0.529 470 L N 1.114 122.454 121.223 0.196 0.000 1.989 470 L HA -0.184 4.157 4.340 0.001 0.000 0.211 470 L C 2.893 179.806 176.870 0.071 0.000 1.071 470 L CA 2.401 57.306 54.840 0.107 0.000 0.749 470 L CB -1.201 40.902 42.059 0.073 0.000 0.890 470 L HN 0.425 nan 8.230 nan 0.000 0.431 471 T N -3.365 111.233 114.554 0.074 0.000 2.777 471 T HA -0.233 4.118 4.350 0.001 0.000 0.266 471 T C 1.835 176.563 174.700 0.047 0.000 1.040 471 T CA 1.431 63.561 62.100 0.049 0.000 1.141 471 T CB -0.214 68.683 68.868 0.048 0.000 0.868 471 T HN 0.270 nan 8.240 nan 0.000 0.444 472 Q N 0.947 120.786 119.800 0.066 0.000 2.050 472 Q HA 0.159 4.500 4.340 0.001 0.000 0.202 472 Q C 2.436 178.457 176.000 0.035 0.000 0.980 472 Q CA 1.550 57.380 55.803 0.045 0.000 0.840 472 Q CB -0.549 28.213 28.738 0.040 0.000 0.898 472 Q HN 0.498 nan 8.270 nan 0.000 0.424 473 L N -0.126 121.128 121.223 0.053 0.000 2.156 473 L HA -0.134 4.207 4.340 0.001 0.000 0.208 473 L C 2.069 178.948 176.870 0.015 0.000 1.095 473 L CA 0.870 55.735 54.840 0.043 0.000 0.770 473 L CB -0.176 41.920 42.059 0.061 0.000 0.914 473 L HN 0.114 nan 8.230 nan 0.000 0.439 474 K N 0.096 120.503 120.400 0.012 0.000 2.097 474 K HA -0.219 4.102 4.320 0.001 0.000 0.206 474 K C 1.982 178.575 176.600 -0.010 0.000 1.049 474 K CA 1.053 57.338 56.287 -0.004 0.000 0.933 474 K CB 0.002 32.501 32.500 -0.003 0.000 0.717 474 K HN 0.076 nan 8.250 nan 0.000 0.442 475 E N 0.926 121.123 120.200 -0.005 0.000 2.051 475 E HA -0.252 4.099 4.350 0.001 0.000 0.192 475 E C 1.963 178.533 176.600 -0.049 0.000 0.991 475 E CA 1.675 58.064 56.400 -0.019 0.000 0.799 475 E CB -0.170 29.527 29.700 -0.004 0.000 0.748 475 E HN 0.324 nan 8.360 nan 0.000 0.449 476 Q N -0.181 119.600 119.800 -0.032 0.000 2.112 476 Q HA -0.144 4.197 4.340 0.001 0.000 0.206 476 Q C 2.211 178.166 176.000 -0.076 0.000 0.987 476 Q CA 1.780 57.553 55.803 -0.050 0.000 0.858 476 Q CB -0.248 28.502 28.738 0.019 0.000 0.905 476 Q HN 0.404 nan 8.270 nan 0.000 0.420 477 L N 0.647 121.844 121.223 -0.045 0.000 2.450 477 L HA -0.103 4.238 4.340 0.001 0.000 0.224 477 L C 2.082 178.916 176.870 -0.060 0.000 1.149 477 L CA 0.979 55.792 54.840 -0.046 0.000 0.816 477 L CB -0.222 41.820 42.059 -0.027 0.000 0.932 477 L HN 0.312 nan 8.230 nan 0.000 0.449 478 S N -1.228 114.426 115.700 -0.077 0.000 2.575 478 S HA 0.111 4.582 4.470 0.001 0.000 0.215 478 S C 0.739 175.261 174.600 -0.129 0.000 0.966 478 S CA -0.525 57.632 58.200 -0.072 0.000 0.911 478 S CB 0.055 63.226 63.200 -0.048 0.000 0.780 478 S HN 0.293 nan 8.310 nan 0.000 0.514 479 R N 1.542 121.896 120.500 -0.244 0.000 2.338 479 R HA 0.453 4.794 4.340 0.001 0.000 0.317 479 R C -0.815 175.309 176.300 -0.292 0.000 0.968 479 R CA -0.294 55.521 56.100 -0.475 0.000 0.849 479 R CB 1.211 30.872 30.300 -1.064 0.000 1.128 479 R HN 0.066 nan 8.270 nan 0.000 0.448 480 T N 5.823 120.320 114.554 -0.094 0.000 2.814 480 T HA 0.156 4.507 4.350 0.001 0.000 0.297 480 T C -2.105 172.628 174.700 0.055 0.000 0.956 480 T CA -1.217 60.892 62.100 0.015 0.000 1.123 480 T CB 0.766 69.696 68.868 0.104 0.000 0.902 480 T HN 0.284 nan 8.240 nan 0.000 0.528 481 P HA 0.212 nan 4.420 nan 0.000 0.269 481 P C -0.053 177.264 177.300 0.030 0.000 1.211 481 P CA -0.144 62.878 63.100 -0.131 0.000 0.781 481 P CB 0.641 31.985 31.700 -0.593 0.000 0.877 482 R N 1.650 122.195 120.500 0.075 0.000 2.867 482 R HA 0.510 4.851 4.340 0.001 0.000 0.268 482 R C -2.524 173.793 176.300 0.029 0.000 1.014 482 R CA -2.355 53.783 56.100 0.063 0.000 0.946 482 R CB 0.832 31.176 30.300 0.074 0.000 1.208 482 R HN 0.263 nan 8.270 nan 0.000 0.477 483 P HA -0.103 nan 4.420 nan 0.000 0.264 483 P C -0.643 176.669 177.300 0.019 0.000 1.179 483 P CA 0.493 63.492 63.100 -0.168 0.000 0.763 483 P CB 0.286 31.928 31.700 -0.097 0.000 0.806 484 F N 4.537 124.491 119.950 0.007 0.000 2.490 484 F HA 0.191 4.718 4.527 0.001 0.000 0.336 484 F C -1.233 174.604 175.800 0.062 0.000 1.178 484 F CA -1.716 56.338 58.000 0.091 0.000 1.301 484 F CB -0.703 38.331 39.000 0.056 0.000 1.175 484 F HN 0.297 nan 8.300 nan 0.000 0.593 485 P HA 0.149 nan 4.420 nan 0.000 0.297 485 P C -1.248 176.108 177.300 0.094 0.000 1.307 485 P CA -0.470 62.726 63.100 0.159 0.000 0.773 485 P CB 1.010 32.785 31.700 0.125 0.000 1.265 486 Q N -0.446 119.360 119.800 0.011 0.000 2.248 486 Q HA 0.608 4.949 4.340 0.001 0.000 0.263 486 Q C -0.703 175.206 176.000 -0.151 0.000 1.007 486 Q CA -0.800 54.985 55.803 -0.030 0.000 0.877 486 Q CB 2.031 30.748 28.738 -0.035 0.000 1.315 486 Q HN 0.446 nan 8.270 nan 0.000 0.454 487 L N 1.283 122.363 121.223 -0.238 0.000 2.439 487 L HA 0.491 4.832 4.340 0.001 0.000 0.270 487 L C -1.376 175.196 176.870 -0.496 0.000 0.972 487 L CA -0.535 54.013 54.840 -0.487 0.000 0.836 487 L CB 1.259 42.751 42.059 -0.946 0.000 1.255 487 L HN 0.311 nan 8.230 nan 0.000 0.404 488 K N 4.016 124.133 120.400 -0.471 0.000 2.385 488 K HA 0.520 4.841 4.320 0.001 0.000 0.248 488 K C -1.277 175.077 176.600 -0.409 0.000 0.955 488 K CA -0.540 55.502 56.287 -0.408 0.000 0.816 488 K CB 2.204 34.587 32.500 -0.195 0.000 1.250 488 K HN 0.262 nan 8.250 nan 0.000 0.434 489 F N 1.773 121.680 119.950 -0.071 0.000 2.410 489 F HA 0.299 4.826 4.527 0.001 0.000 0.349 489 F C 1.549 177.326 175.800 -0.038 0.000 1.117 489 F CA -0.688 57.298 58.000 -0.024 0.000 1.104 489 F CB 1.094 40.156 39.000 0.104 0.000 1.122 489 F HN 0.391 nan 8.300 nan 0.000 0.483 490 K N 2.067 122.541 120.400 0.124 0.000 2.365 490 K HA -0.014 4.307 4.320 0.001 0.000 0.199 490 K C 0.383 177.004 176.600 0.035 0.000 1.045 490 K CA 0.673 56.979 56.287 0.032 0.000 0.962 490 K CB 0.167 32.648 32.500 -0.033 0.000 0.759 490 K HN 0.591 nan 8.250 nan 0.000 0.469 491 R N 0.027 120.558 120.500 0.053 0.000 2.739 491 R HA 0.308 4.649 4.340 0.001 0.000 0.271 491 R C -1.412 174.853 176.300 -0.058 0.000 1.010 491 R CA -1.014 55.076 56.100 -0.016 0.000 0.897 491 R CB 1.046 31.307 30.300 -0.066 0.000 1.236 491 R HN -0.276 nan 8.270 nan 0.000 0.466 492 K N 2.517 122.869 120.400 -0.080 0.000 2.276 492 K HA 0.186 4.507 4.320 0.001 0.000 0.285 492 K C 0.127 176.592 176.600 -0.225 0.000 1.062 492 K CA -0.445 55.770 56.287 -0.120 0.000 0.918 492 K CB 1.180 33.641 32.500 -0.065 0.000 1.055 492 K HN 0.525 nan 8.250 nan 0.000 0.477 493 V N 1.398 121.078 119.914 -0.390 0.000 3.134 493 V HA 0.278 4.399 4.120 0.001 0.000 0.313 493 V C 0.992 176.917 176.094 -0.283 0.000 1.069 493 V CA -0.032 61.993 62.300 -0.458 0.000 1.048 493 V CB 1.464 32.753 31.823 -0.891 0.000 1.119 493 V HN 0.938 nan 8.190 nan 0.000 0.461 494 E N 0.965 121.030 120.200 -0.224 0.000 2.206 494 E HA 0.164 4.515 4.350 0.001 0.000 0.195 494 E C 0.757 177.285 176.600 -0.120 0.000 0.935 494 E CA -0.076 56.237 56.400 -0.144 0.000 0.875 494 E CB 0.055 29.691 29.700 -0.107 0.000 0.841 494 E HN 0.675 nan 8.360 nan 0.000 0.477 495 N N 0.749 119.375 118.700 -0.122 0.000 2.405 495 N HA 0.129 4.870 4.740 0.001 0.000 0.299 495 N C 0.378 175.838 175.510 -0.083 0.000 1.075 495 N CA -0.330 52.675 53.050 -0.076 0.000 0.884 495 N CB 1.947 40.407 38.487 -0.046 0.000 1.194 495 N HN 0.192 nan 8.380 nan 0.000 0.491 496 I N 2.226 122.800 120.570 0.007 0.000 2.567 496 I HA -0.191 3.980 4.170 0.001 0.000 0.257 496 I C 1.772 178.010 176.117 0.202 0.000 1.184 496 I CA 1.225 62.618 61.300 0.155 0.000 1.451 496 I CB 0.122 38.216 38.000 0.156 0.000 1.089 496 I HN 0.669 nan 8.210 nan 0.000 0.441 497 E N -0.468 119.788 120.200 0.093 0.000 2.512 497 E HA -0.155 4.196 4.350 0.001 0.000 0.195 497 E C 0.368 177.015 176.600 0.077 0.000 1.083 497 E CA 0.362 56.822 56.400 0.101 0.000 0.873 497 E CB -0.174 29.568 29.700 0.069 0.000 0.897 497 E HN 0.508 nan 8.360 nan 0.000 0.514 498 D N 0.395 120.795 120.400 0.000 0.000 2.349 498 D HA 0.095 4.736 4.640 0.001 0.000 0.214 498 D C -0.204 176.064 176.300 -0.053 0.000 1.063 498 D CA -0.039 53.924 54.000 -0.061 0.000 0.847 498 D CB -0.101 40.599 40.800 -0.166 0.000 0.933 498 D HN 0.117 nan 8.370 nan 0.000 0.513 499 F N 1.700 121.678 119.950 0.045 0.000 2.563 499 F HA 0.074 4.602 4.527 0.002 0.000 0.363 499 F C 1.352 177.317 175.800 0.275 0.000 1.123 499 F CA 0.338 58.406 58.000 0.113 0.000 1.307 499 F CB 0.690 39.786 39.000 0.159 0.000 1.115 499 F HN -0.492 nan 8.300 nan 0.000 0.592 500 K N 3.014 123.680 120.400 0.443 0.000 2.435 500 K HA -0.009 4.311 4.320 0.001 0.000 0.251 500 K C 0.530 177.165 176.600 0.058 0.000 0.954 500 K CA -0.744 55.755 56.287 0.354 0.000 0.820 500 K CB 1.714 34.314 32.500 0.168 0.000 1.292 500 K HN 0.850 nan 8.250 nan 0.000 0.436 501 W N 2.588 123.732 121.300 -0.261 0.000 2.290 501 W HA -0.319 4.342 4.660 0.001 0.000 0.323 501 W C 0.867 177.162 176.519 -0.373 0.000 1.260 501 W CA 2.206 59.170 57.345 -0.635 0.000 1.266 501 W CB 0.306 29.604 29.460 -0.270 0.000 1.149 501 W HN 0.737 nan 8.180 nan 0.000 0.482 502 E N 0.624 120.687 120.200 -0.229 0.000 2.219 502 E HA -0.246 4.105 4.350 0.001 0.000 0.198 502 E C 1.359 177.790 176.600 -0.283 0.000 0.998 502 E CA 1.895 58.118 56.400 -0.295 0.000 0.818 502 E CB -0.820 28.812 29.700 -0.113 0.000 0.741 502 E HN 0.273 nan 8.360 nan 0.000 0.477 503 D N -0.235 120.056 120.400 -0.181 0.000 2.309 503 D HA -0.047 4.594 4.640 0.001 0.000 0.212 503 D C 0.345 176.585 176.300 -0.100 0.000 0.968 503 D CA 0.653 54.614 54.000 -0.066 0.000 0.882 503 D CB 0.103 40.962 40.800 0.098 0.000 0.918 503 D HN 0.241 nan 8.370 nan 0.000 0.503 504 I N 0.830 121.190 120.570 -0.349 0.000 2.392 504 I HA 0.159 4.329 4.170 0.001 0.000 0.295 504 I C 0.260 176.057 176.117 -0.533 0.000 0.985 504 I CA -0.464 60.578 61.300 -0.430 0.000 1.221 504 I CB 1.761 39.374 38.000 -0.645 0.000 1.366 504 I HN -0.298 nan 8.210 nan 0.000 0.467 505 E N 6.700 126.649 120.200 -0.419 0.000 2.182 505 E HA 0.344 4.695 4.350 0.001 0.000 0.258 505 E C -1.285 175.098 176.600 -0.361 0.000 0.879 505 E CA -0.631 55.554 56.400 -0.358 0.000 0.754 505 E CB 1.524 31.079 29.700 -0.242 0.000 1.162 505 E HN 0.477 nan 8.360 nan 0.000 0.419 506 L N 6.337 127.359 121.223 -0.335 0.000 2.283 506 L HA 0.323 4.664 4.340 0.001 0.000 0.287 506 L C -0.858 175.905 176.870 -0.179 0.000 1.073 506 L CA -0.500 54.179 54.840 -0.270 0.000 0.822 506 L CB 0.456 42.380 42.059 -0.225 0.000 1.186 506 L HN 0.588 nan 8.230 nan 0.000 0.436 507 I N 3.635 124.112 120.570 -0.155 0.000 2.328 507 I HA 0.412 4.583 4.170 0.001 0.000 0.287 507 I C 0.862 176.923 176.117 -0.092 0.000 1.012 507 I CA -0.035 61.202 61.300 -0.106 0.000 1.195 507 I CB 1.455 39.409 38.000 -0.076 0.000 1.350 507 I HN 0.731 nan 8.210 nan 0.000 0.464 508 G N 4.409 113.106 108.800 -0.172 0.000 2.131 508 G HA2 -0.296 3.665 3.960 0.001 0.000 0.201 508 G HA3 -0.296 3.665 3.960 0.001 0.000 0.201 508 G C -0.038 174.602 174.900 -0.434 0.000 1.000 508 G CA -0.619 44.315 45.100 -0.277 0.000 0.680 508 G HN 0.579 nan 8.290 nan 0.000 0.514 509 Y N 0.974 120.945 120.300 -0.549 0.000 2.539 509 Y HA 0.516 5.067 4.550 0.001 0.000 0.352 509 Y C -0.112 175.507 175.900 -0.468 0.000 1.004 509 Y CA -1.019 56.873 58.100 -0.345 0.000 1.278 509 Y CB 0.353 38.716 38.460 -0.160 0.000 1.136 509 Y HN 0.180 nan 8.280 nan 0.000 0.528 510 Y N 7.482 127.673 120.300 -0.182 0.000 2.638 510 Y HA 0.308 4.859 4.550 0.001 0.000 0.367 510 Y C -2.245 173.439 175.900 -0.360 0.000 1.001 510 Y CA -2.986 54.965 58.100 -0.248 0.000 1.133 510 Y CB -0.178 38.210 38.460 -0.121 0.000 1.199 510 Y HN 0.526 nan 8.280 nan 0.000 0.642 511 P HA 0.147 nan 4.420 nan 0.000 0.279 511 P C -0.633 176.578 177.300 -0.149 0.000 1.282 511 P CA -0.231 62.678 63.100 -0.319 0.000 0.788 511 P CB 1.394 32.773 31.700 -0.535 0.000 1.139 512 Y N -1.189 119.071 120.300 -0.068 0.000 2.392 512 Y HA 0.338 4.889 4.550 0.002 0.000 0.323 512 Y C -1.444 174.444 175.900 -0.020 0.000 1.291 512 Y CA -1.939 56.145 58.100 -0.026 0.000 1.345 512 Y CB -1.024 37.432 38.460 -0.006 0.000 1.320 512 Y HN 0.263 nan 8.280 nan 0.000 0.518 513 P HA -0.073 nan 4.420 nan 0.000 0.267 513 P C -0.412 176.942 177.300 0.090 0.000 1.195 513 P CA 0.075 63.234 63.100 0.097 0.000 0.773 513 P CB 0.223 31.976 31.700 0.089 0.000 0.837 514 T N 1.922 116.517 114.554 0.069 0.000 2.902 514 T HA 0.203 4.554 4.350 0.001 0.000 0.301 514 T C 0.036 174.767 174.700 0.051 0.000 1.012 514 T CA -0.177 61.962 62.100 0.066 0.000 1.151 514 T CB -0.635 68.271 68.868 0.062 0.000 0.946 514 T HN 0.126 nan 8.240 nan 0.000 0.542 515 I N 4.568 125.163 120.570 0.042 0.000 2.321 515 I HA 0.326 4.497 4.170 0.001 0.000 0.291 515 I C 0.605 176.723 176.117 0.001 0.000 0.998 515 I CA -1.067 60.247 61.300 0.022 0.000 1.227 515 I CB 1.346 39.356 38.000 0.016 0.000 1.368 515 I HN 0.418 nan 8.210 nan 0.000 0.466 516 K N 7.608 128.009 120.400 0.002 0.000 2.322 516 K HA 0.512 4.833 4.320 0.001 0.000 0.283 516 K C -0.734 175.845 176.600 -0.035 0.000 1.042 516 K CA 0.124 56.406 56.287 -0.009 0.000 0.958 516 K CB 0.953 33.457 32.500 0.006 0.000 0.984 516 K HN 0.591 nan 8.250 nan 0.000 0.473 517 M N 2.918 122.475 119.600 -0.070 0.000 2.224 517 M HA 0.192 4.673 4.480 0.001 0.000 0.281 517 M C -1.116 175.170 176.300 -0.023 0.000 1.025 517 M CA -0.789 54.435 55.300 -0.128 0.000 0.954 517 M CB 2.198 34.526 32.600 -0.455 0.000 1.639 517 M HN 0.298 nan 8.290 nan 0.000 0.461 518 D N 4.226 124.690 120.400 0.106 0.000 2.264 518 D HA 0.237 4.878 4.640 0.001 0.000 0.250 518 D C -0.253 176.099 176.300 0.085 0.000 1.113 518 D CA -0.090 53.947 54.000 0.061 0.000 0.871 518 D CB 1.567 42.382 40.800 0.025 0.000 1.167 518 D HN 0.605 nan 8.370 nan 0.000 0.447 519 M N 1.740 121.313 119.600 -0.044 0.000 2.200 519 M HA 0.290 4.771 4.480 0.001 0.000 0.355 519 M C -0.571 175.592 176.300 -0.228 0.000 1.283 519 M CA -0.389 54.827 55.300 -0.140 0.000 1.124 519 M CB 0.683 33.178 32.600 -0.175 0.000 1.625 519 M HN 0.343 nan 8.290 nan 0.000 0.463 520 A N 6.075 128.643 122.820 -0.421 0.000 2.354 520 A HA 0.520 4.840 4.320 0.001 0.000 0.281 520 A C -0.082 177.328 177.584 -0.292 0.000 1.174 520 A CA -0.720 51.066 52.037 -0.418 0.000 0.828 520 A CB -0.042 18.517 19.000 -0.736 0.000 1.099 520 A HN 0.782 nan 8.150 nan 0.000 0.516 521 V N 0.000 119.801 119.914 -0.188 0.000 2.409 521 V HA 0.000 4.121 4.120 0.001 0.000 0.244 521 V CA 0.000 62.195 62.300 -0.176 0.000 1.235 521 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556