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 1feb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRAYDLVVIG AGSGGLEAGW NAASLHKKRV AVIDLQKHHG PPHYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGANYMD TIRESAGFGW ELDRESVRPN WKALIAAKNK DATA SEQUENCE AVSGINDSYE GMFADTEGLT FHQGFGALQD NHTVLVRESA DPNSAVLETL DATA SEQUENCE DTEYILLATG SWPQHLGIEG DDLCITSNEA FYLDEAPKRA LCVGGGYISI DATA SEQUENCE EFAGIFNAYK ARGGQVDLAY RGDMILRGFD SELRKQLTEQ LRANGINVRT DATA SEQUENCE HENPAKVTKN ADGTRHVVFE SGAEADYDVV MLAIGRVPRS QTLQLEKAGV DATA SEQUENCE EVAKNGAIKV DAYSKTNVDN IYAIGDVTDR VMLTPVAINE GAAFVDTVFA DATA SEQUENCE NKPRATDHTK VACAVFSIPP MGVCGYVEED AAKKYDQVAV YESSFTPLMH DATA SEQUENCE NISGSTYKKF MVRIVTNHAD GEVLGVHMLG DSSPEIIQSV AICLKMGAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPAYFYEKG KRVEKID 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.576 174.600 -0.040 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 R N 0.514 120.996 120.500 -0.030 0.000 2.797 2 R HA 0.758 5.097 4.340 -0.002 0.000 0.251 2 R C 1.428 177.691 176.300 -0.061 0.000 1.107 2 R CA -0.474 55.609 56.100 -0.029 0.000 1.084 2 R CB 0.350 30.655 30.300 0.008 0.000 1.205 2 R HN 0.667 nan 8.270 nan 0.000 0.515 3 A N 0.646 123.418 122.820 -0.081 0.000 1.869 3 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 3 A C 0.140 177.398 177.584 -0.542 0.000 1.203 3 A CA 1.531 53.389 52.037 -0.297 0.000 0.638 3 A CB -0.512 18.360 19.000 -0.214 0.000 0.831 3 A HN 0.534 nan 8.150 nan 0.000 0.450 4 Y N -2.114 118.217 120.300 0.051 0.000 2.524 4 Y HA 0.395 4.944 4.550 -0.002 0.000 0.344 4 Y C 0.701 176.667 175.900 0.109 0.000 1.012 4 Y CA -0.943 57.202 58.100 0.074 0.000 1.068 4 Y CB 1.337 39.841 38.460 0.072 0.000 1.249 4 Y HN 0.107 nan 8.280 nan 0.000 0.468 5 D N 0.661 121.236 120.400 0.290 0.000 2.213 5 D HA 0.045 4.684 4.640 -0.002 0.000 0.205 5 D C -0.447 176.156 176.300 0.505 0.000 0.961 5 D CA 1.250 55.440 54.000 0.318 0.000 0.853 5 D CB 0.663 41.571 40.800 0.181 0.000 0.967 5 D HN 0.262 nan 8.370 nan 0.000 0.496 6 L N 0.140 121.625 121.223 0.437 0.000 2.505 6 L HA 0.361 4.699 4.340 -0.002 0.000 0.259 6 L C -1.798 175.224 176.870 0.253 0.000 0.952 6 L CA -0.639 54.470 54.840 0.448 0.000 0.840 6 L CB 2.511 44.910 42.059 0.568 0.000 1.358 6 L HN -0.362 nan 8.230 nan 0.000 0.409 7 V N 4.991 125.003 119.914 0.163 0.000 2.483 7 V HA 0.534 4.653 4.120 -0.002 0.000 0.297 7 V C -0.755 175.352 176.094 0.023 0.000 1.027 7 V CA -0.609 61.689 62.300 -0.002 0.000 0.855 7 V CB 2.105 33.863 31.823 -0.108 0.000 0.995 7 V HN 0.524 nan 8.190 nan 0.000 0.424 8 V N 6.816 126.741 119.914 0.019 0.000 2.333 8 V HA 0.431 4.550 4.120 -0.002 0.000 0.274 8 V C 0.153 176.245 176.094 -0.003 0.000 1.028 8 V CA -0.317 61.997 62.300 0.023 0.000 0.851 8 V CB 1.309 33.179 31.823 0.079 0.000 1.000 8 V HN 0.654 nan 8.190 nan 0.000 0.456 9 I N 5.098 125.654 120.570 -0.024 0.000 2.269 9 I HA 0.626 4.795 4.170 -0.002 0.000 0.293 9 I C 0.813 176.918 176.117 -0.021 0.000 1.106 9 I CA 0.114 61.393 61.300 -0.035 0.000 1.248 9 I CB 0.658 38.633 38.000 -0.043 0.000 1.444 9 I HN 0.870 nan 8.210 nan 0.000 0.497 10 G N 4.439 113.238 108.800 -0.001 0.000 3.160 10 G HA2 0.150 4.109 3.960 -0.002 0.000 0.573 10 G HA3 0.150 4.109 3.960 -0.002 0.000 0.573 10 G C -0.385 174.541 174.900 0.043 0.000 1.286 10 G CA -0.406 44.699 45.100 0.008 0.000 1.151 10 G HN 0.758 nan 8.290 nan 0.000 0.555 11 A N 1.559 124.415 122.820 0.059 0.000 3.181 11 A HA 0.767 5.085 4.320 -0.002 0.000 0.293 11 A C 1.336 178.894 177.584 -0.044 0.000 1.346 11 A CA 1.043 53.116 52.037 0.059 0.000 1.018 11 A CB -0.249 18.829 19.000 0.130 0.000 1.093 11 A HN 1.888 nan 8.150 nan 0.000 0.629 12 G N -0.730 108.057 108.800 -0.021 0.000 2.641 12 G HA2 0.381 4.340 3.960 -0.002 0.000 0.239 12 G HA3 0.381 4.340 3.960 -0.002 0.000 0.239 12 G C 1.096 175.978 174.900 -0.031 0.000 1.402 12 G CA 0.512 45.592 45.100 -0.033 0.000 1.046 12 G HN 0.267 nan 8.290 nan 0.000 0.565 13 S N -0.195 115.506 115.700 0.002 0.000 2.359 13 S HA -0.146 4.323 4.470 -0.002 0.000 0.223 13 S C 2.439 177.058 174.600 0.032 0.000 1.039 13 S CA 1.788 59.999 58.200 0.019 0.000 1.042 13 S CB -0.780 62.442 63.200 0.038 0.000 0.915 13 S HN 0.782 nan 8.310 nan 0.000 0.439 14 G N 1.091 109.915 108.800 0.039 0.000 2.404 14 G HA2 0.070 4.029 3.960 -0.002 0.000 0.214 14 G HA3 0.070 4.029 3.960 -0.002 0.000 0.214 14 G C 1.495 176.426 174.900 0.052 0.000 1.189 14 G CA 0.795 45.924 45.100 0.049 0.000 0.789 14 G HN 0.565 nan 8.290 nan 0.000 0.533 15 G N 0.950 109.771 108.800 0.035 0.000 2.491 15 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 15 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 15 G C 1.797 176.751 174.900 0.089 0.000 1.180 15 G CA 0.807 45.935 45.100 0.047 0.000 0.774 15 G HN 0.378 nan 8.290 nan 0.000 0.562 16 L N 0.111 121.371 121.223 0.063 0.000 2.131 16 L HA -0.065 4.273 4.340 -0.002 0.000 0.210 16 L C 2.848 179.796 176.870 0.130 0.000 1.092 16 L CA 1.552 56.434 54.840 0.071 0.000 0.759 16 L CB -0.271 41.755 42.059 -0.055 0.000 0.903 16 L HN 0.322 nan 8.230 nan 0.000 0.435 17 E N 0.489 120.757 120.200 0.113 0.000 2.051 17 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 17 E C 2.069 178.807 176.600 0.230 0.000 0.991 17 E CA 1.705 58.196 56.400 0.152 0.000 0.799 17 E CB -0.093 29.674 29.700 0.112 0.000 0.748 17 E HN 0.355 nan 8.360 nan 0.000 0.449 18 A N 0.335 123.281 122.820 0.211 0.000 1.873 18 A HA -0.002 4.316 4.320 -0.002 0.000 0.215 18 A C 2.504 180.258 177.584 0.283 0.000 1.186 18 A CA 1.854 54.058 52.037 0.278 0.000 0.616 18 A CB -1.475 17.685 19.000 0.267 0.000 0.823 18 A HN 0.422 nan 8.150 nan 0.000 0.442 19 G N -0.991 107.955 108.800 0.242 0.000 2.514 19 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.217 19 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.217 19 G C 1.539 176.563 174.900 0.207 0.000 1.198 19 G CA 1.102 46.339 45.100 0.229 0.000 0.780 19 G HN 0.695 nan 8.290 nan 0.000 0.565 20 W N 1.882 123.207 121.300 0.042 0.000 2.338 20 W HA -0.147 4.512 4.660 -0.002 0.000 0.304 20 W C 2.028 178.571 176.519 0.040 0.000 1.212 20 W CA 1.609 58.956 57.345 0.003 0.000 1.264 20 W CB -0.380 29.066 29.460 -0.023 0.000 1.142 20 W HN 0.172 nan 8.180 nan 0.000 0.512 21 N N 0.956 119.777 118.700 0.201 0.000 2.080 21 N HA -0.142 4.596 4.740 -0.002 0.000 0.189 21 N C 2.067 177.630 175.510 0.089 0.000 1.036 21 N CA 2.665 55.792 53.050 0.128 0.000 0.846 21 N CB -1.279 37.360 38.487 0.254 0.000 1.015 21 N HN 0.157 nan 8.380 nan 0.000 0.423 22 A N 0.808 123.709 122.820 0.134 0.000 1.917 22 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 22 A C 2.276 179.804 177.584 -0.093 0.000 1.182 22 A CA 2.261 54.312 52.037 0.023 0.000 0.633 22 A CB -0.984 18.025 19.000 0.015 0.000 0.819 22 A HN 0.364 nan 8.150 nan 0.000 0.448 23 A N -1.261 121.492 122.820 -0.113 0.000 1.823 23 A HA -0.020 4.298 4.320 -0.002 0.000 0.214 23 A C 2.429 179.829 177.584 -0.307 0.000 1.225 23 A CA 1.869 53.799 52.037 -0.179 0.000 0.604 23 A CB -1.188 17.721 19.000 -0.151 0.000 0.878 23 A HN 0.587 nan 8.150 nan 0.000 0.450 24 S N -1.345 114.013 115.700 -0.570 0.000 2.595 24 S HA 0.129 4.598 4.470 -0.002 0.000 0.235 24 S C 1.273 175.609 174.600 -0.440 0.000 0.974 24 S CA 0.837 58.623 58.200 -0.689 0.000 0.942 24 S CB -0.414 61.912 63.200 -1.457 0.000 0.766 24 S HN 0.417 nan 8.310 nan 0.000 0.536 25 L N -1.179 119.840 121.223 -0.340 0.000 2.803 25 L HA 0.332 4.671 4.340 -0.002 0.000 0.246 25 L C 1.210 177.682 176.870 -0.664 0.000 1.100 25 L CA 0.122 54.716 54.840 -0.410 0.000 0.919 25 L CB 0.176 42.023 42.059 -0.354 0.000 1.285 25 L HN 0.329 nan 8.230 nan 0.000 0.522 26 H N -0.590 118.379 119.070 -0.168 0.000 3.058 26 H HA 0.192 4.748 4.556 -0.001 0.000 0.266 26 H C -0.120 175.102 175.328 -0.177 0.000 1.135 26 H CA -0.196 55.755 56.048 -0.162 0.000 1.174 26 H CB 0.879 30.520 29.762 -0.201 0.000 1.581 26 H HN -0.086 nan 8.280 nan 0.000 0.553 27 K N 1.785 122.111 120.400 -0.124 0.000 3.393 27 K HA -0.151 4.168 4.320 -0.002 0.000 0.272 27 K C -0.406 176.129 176.600 -0.108 0.000 1.004 27 K CA 0.352 56.569 56.287 -0.117 0.000 0.764 27 K CB -0.837 31.604 32.500 -0.098 0.000 1.373 27 K HN 0.195 nan 8.250 nan 0.000 0.458 28 K N 0.717 121.027 120.400 -0.150 0.000 2.166 28 K HA 0.385 4.704 4.320 -0.002 0.000 0.245 28 K C 0.152 176.713 176.600 -0.065 0.000 0.967 28 K CA -0.989 55.192 56.287 -0.176 0.000 0.863 28 K CB 1.095 33.327 32.500 -0.447 0.000 1.107 28 K HN -0.000 nan 8.250 nan 0.000 0.436 29 R N 1.765 122.269 120.500 0.007 0.000 2.210 29 R HA 0.212 4.550 4.340 -0.002 0.000 0.338 29 R C -0.765 175.682 176.300 0.245 0.000 1.062 29 R CA -0.340 55.833 56.100 0.122 0.000 0.902 29 R CB 0.166 30.514 30.300 0.080 0.000 1.050 29 R HN 0.416 nan 8.270 nan 0.000 0.461 30 V N 1.895 121.959 119.914 0.250 0.000 2.531 30 V HA 0.800 4.919 4.120 -0.002 0.000 0.301 30 V C -0.919 175.320 176.094 0.243 0.000 1.034 30 V CA -0.722 61.724 62.300 0.243 0.000 0.865 30 V CB 1.857 33.790 31.823 0.183 0.000 0.995 30 V HN 0.752 nan 8.190 nan 0.000 0.424 31 A N 5.821 128.681 122.820 0.066 0.000 2.317 31 A HA 0.885 5.203 4.320 -0.002 0.000 0.327 31 A C -0.766 176.839 177.584 0.035 0.000 1.178 31 A CA -0.591 51.427 52.037 -0.033 0.000 0.817 31 A CB 1.707 20.199 19.000 -0.847 0.000 1.189 31 A HN 1.287 nan 8.150 nan 0.000 0.489 32 V N 3.454 123.501 119.914 0.221 0.000 2.495 32 V HA 0.444 4.563 4.120 -0.002 0.000 0.298 32 V C -0.418 175.752 176.094 0.126 0.000 1.031 32 V CA -0.238 62.195 62.300 0.221 0.000 0.871 32 V CB 1.548 33.637 31.823 0.444 0.000 0.988 32 V HN 0.755 nan 8.190 nan 0.000 0.432 33 I N 3.974 124.563 120.570 0.031 0.000 2.406 33 I HA 0.532 4.701 4.170 -0.002 0.000 0.290 33 I C -0.748 175.380 176.117 0.018 0.000 0.999 33 I CA -0.174 61.076 61.300 -0.083 0.000 1.124 33 I CB 1.737 39.655 38.000 -0.135 0.000 1.289 33 I HN 0.559 nan 8.210 nan 0.000 0.441 34 D N 4.363 124.808 120.400 0.074 0.000 2.645 34 D HA 0.260 4.899 4.640 -0.002 0.000 0.228 34 D C 0.444 176.745 176.300 0.001 0.000 1.148 34 D CA -0.544 53.531 54.000 0.124 0.000 0.860 34 D CB 2.792 43.753 40.800 0.268 0.000 1.548 34 D HN 0.190 nan 8.370 nan 0.000 0.460 35 L N 1.100 122.209 121.223 -0.190 0.000 2.265 35 L HA -0.060 4.279 4.340 -0.002 0.000 0.215 35 L C 0.970 177.808 176.870 -0.054 0.000 1.117 35 L CA 1.617 56.234 54.840 -0.372 0.000 0.782 35 L CB -0.818 40.771 42.059 -0.783 0.000 0.914 35 L HN 0.563 nan 8.230 nan 0.000 0.441 36 Q N -1.767 118.090 119.800 0.095 0.000 2.647 36 Q HA 0.236 4.574 4.340 -0.002 0.000 0.283 36 Q C -0.455 175.619 176.000 0.123 0.000 0.943 36 Q CA -0.705 55.190 55.803 0.153 0.000 0.813 36 Q CB 0.825 29.656 28.738 0.154 0.000 1.477 36 Q HN 0.127 nan 8.270 nan 0.000 0.393 37 K N -0.009 120.448 120.400 0.094 0.000 2.373 37 K HA 0.301 4.619 4.320 -0.002 0.000 0.202 37 K C -0.708 175.890 176.600 -0.004 0.000 1.025 37 K CA -0.088 56.176 56.287 -0.038 0.000 1.115 37 K CB 0.410 32.843 32.500 -0.111 0.000 0.858 37 K HN 0.606 nan 8.250 nan 0.000 0.525 38 H N 0.841 119.886 119.070 -0.041 0.000 2.806 38 H HA 0.207 4.761 4.556 -0.002 0.000 0.367 38 H C -0.796 174.471 175.328 -0.100 0.000 1.136 38 H CA -0.768 55.232 56.048 -0.080 0.000 1.178 38 H CB 1.182 30.854 29.762 -0.150 0.000 1.718 38 H HN 0.319 nan 8.280 nan 0.000 0.540 39 H N 1.267 120.396 119.070 0.098 0.000 2.822 39 H HA 0.506 5.061 4.556 -0.002 0.000 0.373 39 H C 0.674 176.063 175.328 0.101 0.000 1.223 39 H CA 0.118 56.240 56.048 0.125 0.000 1.436 39 H CB 0.422 30.276 29.762 0.155 0.000 1.439 39 H HN 0.923 nan 8.280 nan 0.000 0.618 40 G N -0.045 108.835 108.800 0.134 0.000 2.357 40 G HA2 0.025 3.983 3.960 -0.002 0.000 0.643 40 G HA3 0.025 3.983 3.960 -0.002 0.000 0.643 40 G C -3.140 171.366 174.900 -0.656 0.000 1.358 40 G CA -0.907 43.998 45.100 -0.325 0.000 0.986 40 G HN 0.721 nan 8.290 nan 0.000 0.620 41 P HA 0.141 nan 4.420 nan 0.000 0.267 41 P C -1.319 175.653 177.300 -0.545 0.000 1.201 41 P CA -0.409 62.121 63.100 -0.950 0.000 0.775 41 P CB 0.513 31.849 31.700 -0.607 0.000 0.854 42 P HA -0.063 nan 4.420 nan 0.000 0.231 42 P C 0.582 177.718 177.300 -0.274 0.000 1.168 42 P CA 1.519 64.361 63.100 -0.430 0.000 0.779 42 P CB 0.057 31.548 31.700 -0.348 0.000 0.844 43 H N -3.024 116.003 119.070 -0.072 0.000 2.562 43 H HA 0.059 4.614 4.556 -0.002 0.000 0.267 43 H C 0.621 176.155 175.328 0.343 0.000 0.959 43 H CA 0.192 56.328 56.048 0.147 0.000 1.204 43 H CB -0.134 29.652 29.762 0.040 0.000 1.430 43 H HN -0.066 nan 8.280 nan 0.000 0.545 44 Y N -0.598 119.857 120.300 0.258 0.000 2.716 44 Y HA -0.435 4.113 4.550 -0.002 0.000 0.483 44 Y C 1.517 177.571 175.900 0.256 0.000 1.075 44 Y CA 0.545 58.795 58.100 0.251 0.000 2.997 44 Y CB -1.649 36.986 38.460 0.291 0.000 0.987 44 Y HN 0.337 nan 8.280 nan 0.000 0.578 45 A N 1.465 124.554 122.820 0.449 0.000 2.346 45 A HA 0.762 5.081 4.320 -0.002 0.000 0.252 45 A C 0.525 178.224 177.584 0.192 0.000 1.089 45 A CA 0.678 52.886 52.037 0.284 0.000 0.797 45 A CB 0.477 19.647 19.000 0.283 0.000 1.047 45 A HN 1.425 nan 8.150 nan 0.000 0.494 46 A N -0.179 122.711 122.820 0.115 0.000 2.588 46 A HA 0.580 4.899 4.320 -0.002 0.000 0.309 46 A C -0.506 177.070 177.584 -0.013 0.000 1.173 46 A CA -0.681 51.392 52.037 0.060 0.000 0.631 46 A CB -0.219 18.822 19.000 0.068 0.000 1.364 46 A HN 1.130 nan 8.150 nan 0.000 0.526 47 L N 0.685 121.854 121.223 -0.091 0.000 2.678 47 L HA 0.250 4.589 4.340 -0.002 0.000 0.285 47 L C 1.453 178.169 176.870 -0.256 0.000 1.233 47 L CA 2.289 56.993 54.840 -0.228 0.000 0.920 47 L CB 0.245 42.090 42.059 -0.356 0.000 1.176 47 L HN 1.847 nan 8.230 nan 0.000 0.495 48 G N 2.010 110.532 108.800 -0.464 0.000 2.232 48 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.226 48 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.226 48 G C 0.592 175.381 174.900 -0.185 0.000 0.996 48 G CA -0.133 44.623 45.100 -0.573 0.000 0.626 48 G HN 1.695 nan 8.290 nan 0.000 0.509 49 G N -1.770 106.976 108.800 -0.089 0.000 2.610 49 G HA2 0.189 4.148 3.960 -0.002 0.000 0.304 49 G HA3 0.189 4.148 3.960 -0.002 0.000 0.304 49 G C 0.591 175.518 174.900 0.046 0.000 1.309 49 G CA 0.640 45.737 45.100 -0.005 0.000 0.906 49 G HN 1.164 nan 8.290 nan 0.000 0.521 50 T N -0.478 114.120 114.554 0.074 0.000 2.942 50 T HA -0.057 4.292 4.350 -0.002 0.000 0.265 50 T C 2.424 177.156 174.700 0.053 0.000 1.062 50 T CA 2.183 64.340 62.100 0.095 0.000 1.139 50 T CB -0.404 68.542 68.868 0.130 0.000 0.883 50 T HN 0.959 nan 8.240 nan 0.000 0.468 51 c N 1.136 119.766 118.600 0.050 0.000 2.442 51 c HA -0.055 4.513 4.570 -0.002 0.000 0.279 51 c C 2.720 176.803 174.090 -0.011 0.000 1.237 51 c CA 0.633 56.983 56.329 0.035 0.000 1.722 51 c CB -1.163 41.374 42.510 0.044 0.000 2.056 51 c HN 0.350 nan 8.230 nan 0.000 0.469 52 V N 2.148 122.066 119.914 0.007 0.000 2.287 52 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 52 V C 2.346 178.405 176.094 -0.059 0.000 1.053 52 V CA 2.498 64.800 62.300 0.003 0.000 1.027 52 V CB -0.736 31.145 31.823 0.097 0.000 0.646 52 V HN 0.594 nan 8.190 nan 0.000 0.447 53 N N 0.141 118.819 118.700 -0.037 0.000 2.251 53 N HA -0.018 4.721 4.740 -0.002 0.000 0.181 53 N C 0.937 176.312 175.510 -0.224 0.000 1.019 53 N CA 1.777 54.798 53.050 -0.050 0.000 0.862 53 N CB 0.584 39.138 38.487 0.110 0.000 0.992 53 N HN 0.548 nan 8.380 nan 0.000 0.429 54 V N -3.304 116.446 119.914 -0.274 0.000 3.028 54 V HA 0.684 4.803 4.120 -0.002 0.000 0.418 54 V C 0.293 176.175 176.094 -0.353 0.000 1.433 54 V CA -0.342 61.573 62.300 -0.641 0.000 1.543 54 V CB 0.581 32.349 31.823 -0.093 0.000 1.329 54 V HN 0.167 nan 8.190 nan 0.000 0.646 55 G N -0.272 108.390 108.800 -0.230 0.000 3.354 55 G HA2 0.276 4.234 3.960 -0.002 0.000 0.174 55 G HA3 0.276 4.234 3.960 -0.002 0.000 0.174 55 G C 0.909 175.850 174.900 0.068 0.000 1.140 55 G CA 0.644 45.783 45.100 0.065 0.000 0.897 55 G HN 0.283 nan 8.290 nan 0.000 0.685 56 c N 0.213 118.853 118.600 0.066 0.000 2.336 56 c HA -0.112 4.457 4.570 -0.002 0.000 0.275 56 c C 2.866 176.919 174.090 -0.063 0.000 1.175 56 c CA 1.166 57.509 56.329 0.024 0.000 1.771 56 c CB -1.602 40.920 42.510 0.020 0.000 2.030 56 c HN 0.301 nan 8.230 nan 0.000 0.442 57 V N 3.129 122.993 119.914 -0.084 0.000 2.231 57 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 57 V C 0.312 176.323 176.094 -0.139 0.000 1.054 57 V CA 2.943 65.171 62.300 -0.120 0.000 1.015 57 V CB -2.111 29.646 31.823 -0.111 0.000 0.638 57 V HN 0.485 nan 8.190 nan 0.000 0.444 58 P HA -0.164 nan 4.420 nan 0.000 0.222 58 P C 1.527 178.861 177.300 0.056 0.000 1.153 58 P CA 1.357 64.378 63.100 -0.133 0.000 0.798 58 P CB -0.125 31.352 31.700 -0.372 0.000 0.796 59 K N 1.626 122.102 120.400 0.126 0.000 2.217 59 K HA -0.135 4.184 4.320 -0.002 0.000 0.202 59 K C 1.949 178.449 176.600 -0.167 0.000 1.051 59 K CA 1.482 57.783 56.287 0.023 0.000 0.952 59 K CB -0.397 32.145 32.500 0.069 0.000 0.736 59 K HN -0.079 nan 8.250 nan 0.000 0.453 60 K N 1.199 121.468 120.400 -0.218 0.000 2.062 60 K HA 0.070 4.389 4.320 -0.002 0.000 0.205 60 K C 2.280 178.741 176.600 -0.233 0.000 1.051 60 K CA 0.894 56.967 56.287 -0.358 0.000 0.941 60 K CB -0.226 32.005 32.500 -0.450 0.000 0.719 60 K HN 0.181 nan 8.250 nan 0.000 0.440 61 L N 0.097 121.220 121.223 -0.167 0.000 2.046 61 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 61 L C 2.420 179.231 176.870 -0.099 0.000 1.077 61 L CA 1.404 56.172 54.840 -0.120 0.000 0.747 61 L CB -0.335 41.655 42.059 -0.115 0.000 0.896 61 L HN 0.259 nan 8.230 nan 0.000 0.432 62 M N -1.511 118.013 119.600 -0.127 0.000 2.419 62 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 62 M C 2.099 178.353 176.300 -0.077 0.000 1.082 62 M CA 0.796 56.015 55.300 -0.136 0.000 1.119 62 M CB -0.056 32.417 32.600 -0.211 0.000 1.398 62 M HN 0.053 nan 8.290 nan 0.000 0.453 63 V N -0.208 119.634 119.914 -0.120 0.000 2.407 63 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 63 V C 2.279 178.343 176.094 -0.050 0.000 1.041 63 V CA 1.875 64.126 62.300 -0.083 0.000 1.040 63 V CB -0.692 31.074 31.823 -0.096 0.000 0.671 63 V HN 0.435 nan 8.190 nan 0.000 0.455 64 T N 0.592 115.098 114.554 -0.080 0.000 2.665 64 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 64 T C 1.919 176.583 174.700 -0.059 0.000 1.035 64 T CA 1.824 63.858 62.100 -0.110 0.000 1.151 64 T CB -0.726 68.100 68.868 -0.071 0.000 0.862 64 T HN 0.615 nan 8.240 nan 0.000 0.438 65 G N 1.037 109.926 108.800 0.148 0.000 2.440 65 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.218 65 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.218 65 G C 1.834 176.949 174.900 0.358 0.000 1.154 65 G CA 0.975 46.315 45.100 0.400 0.000 0.767 65 G HN 0.602 nan 8.290 nan 0.000 0.552 66 A N 0.959 123.947 122.820 0.279 0.000 1.972 66 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 66 A C 2.154 179.744 177.584 0.010 0.000 1.169 66 A CA 1.883 54.022 52.037 0.171 0.000 0.635 66 A CB -0.577 18.525 19.000 0.169 0.000 0.810 66 A HN 0.461 nan 8.150 nan 0.000 0.446 67 N N -1.540 117.114 118.700 -0.076 0.000 2.223 67 N HA -0.174 4.565 4.740 -0.002 0.000 0.185 67 N C 1.269 176.676 175.510 -0.170 0.000 1.016 67 N CA 1.472 54.425 53.050 -0.162 0.000 0.863 67 N CB -0.390 37.925 38.487 -0.288 0.000 0.983 67 N HN 0.593 nan 8.380 nan 0.000 0.429 68 Y N 0.520 120.802 120.300 -0.029 0.000 2.365 68 Y HA -0.200 4.349 4.550 -0.002 0.000 0.287 68 Y C 2.287 178.153 175.900 -0.057 0.000 1.162 68 Y CA 0.883 58.955 58.100 -0.047 0.000 1.260 68 Y CB -0.401 38.030 38.460 -0.049 0.000 0.976 68 Y HN 0.207 nan 8.280 nan 0.000 0.548 69 M N -0.172 119.460 119.600 0.053 0.000 2.159 69 M HA -0.235 4.244 4.480 -0.002 0.000 0.263 69 M C 1.029 177.350 176.300 0.034 0.000 1.063 69 M CA 2.103 57.410 55.300 0.012 0.000 1.110 69 M CB -0.035 32.544 32.600 -0.035 0.000 1.374 69 M HN 0.101 nan 8.290 nan 0.000 0.411 70 D N -0.299 120.118 120.400 0.027 0.000 2.137 70 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 70 D C 1.847 178.178 176.300 0.051 0.000 0.970 70 D CA 1.665 55.691 54.000 0.042 0.000 0.837 70 D CB -0.352 40.464 40.800 0.026 0.000 0.981 70 D HN 0.325 nan 8.370 nan 0.000 0.475 71 T N 0.840 115.413 114.554 0.032 0.000 2.635 71 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 71 T C 2.121 176.854 174.700 0.054 0.000 1.040 71 T CA 0.838 62.958 62.100 0.034 0.000 1.156 71 T CB -0.371 68.512 68.868 0.026 0.000 0.863 71 T HN 0.133 nan 8.240 nan 0.000 0.430 72 I N 0.675 121.290 120.570 0.075 0.000 2.208 72 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 72 I C 2.804 178.968 176.117 0.078 0.000 1.097 72 I CA 1.412 62.749 61.300 0.061 0.000 1.363 72 I CB -0.361 37.671 38.000 0.053 0.000 1.051 72 I HN 0.162 nan 8.210 nan 0.000 0.413 73 R N 1.350 121.898 120.500 0.081 0.000 2.075 73 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 73 R C 1.892 178.268 176.300 0.126 0.000 1.126 73 R CA 1.593 57.749 56.100 0.094 0.000 0.963 73 R CB -0.119 30.233 30.300 0.086 0.000 0.858 73 R HN 0.387 nan 8.270 nan 0.000 0.435 74 E N 0.216 120.498 120.200 0.137 0.000 2.427 74 E HA -0.080 4.269 4.350 -0.002 0.000 0.196 74 E C 1.699 178.462 176.600 0.272 0.000 1.028 74 E CA 0.929 57.449 56.400 0.199 0.000 0.864 74 E CB 0.254 30.072 29.700 0.198 0.000 0.813 74 E HN 0.478 nan 8.360 nan 0.000 0.514 75 S N 0.569 116.392 115.700 0.205 0.000 2.474 75 S HA -0.033 4.436 4.470 -0.002 0.000 0.235 75 S C 2.132 176.982 174.600 0.417 0.000 0.997 75 S CA 0.619 58.975 58.200 0.261 0.000 0.949 75 S CB 0.042 63.301 63.200 0.097 0.000 0.766 75 S HN 0.261 nan 8.310 nan 0.000 0.517 76 A N 1.894 124.888 122.820 0.291 0.000 1.933 76 A HA 0.227 4.545 4.320 -0.002 0.000 0.218 76 A C 2.354 180.048 177.584 0.184 0.000 1.175 76 A CA 1.371 53.542 52.037 0.224 0.000 0.628 76 A CB -1.658 17.429 19.000 0.145 0.000 0.814 76 A HN 0.655 nan 8.150 nan 0.000 0.444 77 G N -1.772 107.134 108.800 0.177 0.000 2.471 77 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.219 77 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.219 77 G C 0.898 175.711 174.900 -0.145 0.000 1.125 77 G CA 0.719 45.801 45.100 -0.031 0.000 0.775 77 G HN 0.461 nan 8.290 nan 0.000 0.548 78 F N 0.514 120.550 119.950 0.144 0.000 2.645 78 F HA 0.390 4.916 4.527 -0.002 0.000 0.300 78 F C 1.691 177.545 175.800 0.090 0.000 1.115 78 F CA 0.139 58.232 58.000 0.155 0.000 1.355 78 F CB 0.568 39.713 39.000 0.241 0.000 1.026 78 F HN 0.188 nan 8.300 nan 0.000 0.536 79 G N -0.674 108.207 108.800 0.134 0.000 2.142 79 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.225 79 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.225 79 G C -0.532 174.172 174.900 -0.327 0.000 1.015 79 G CA -0.717 44.319 45.100 -0.107 0.000 0.716 79 G HN 0.284 nan 8.290 nan 0.000 0.508 80 W N 1.055 122.408 121.300 0.087 0.000 2.314 80 W HA 0.634 5.293 4.660 -0.002 0.000 0.310 80 W C 0.415 176.964 176.519 0.050 0.000 1.075 80 W CA -0.755 56.628 57.345 0.064 0.000 1.253 80 W CB 0.926 30.426 29.460 0.065 0.000 1.238 80 W HN 0.132 nan 8.180 nan 0.000 0.440 81 E N 4.430 124.703 120.200 0.122 0.000 2.166 81 E HA 0.614 4.963 4.350 -0.002 0.000 0.275 81 E C -0.752 175.918 176.600 0.117 0.000 0.941 81 E CA -0.901 55.553 56.400 0.091 0.000 0.784 81 E CB 1.358 31.069 29.700 0.018 0.000 1.115 81 E HN 0.408 nan 8.360 nan 0.000 0.399 82 L N -0.633 120.652 121.223 0.104 0.000 2.720 82 L HA 0.473 4.812 4.340 -0.002 0.000 0.261 82 L C -0.717 176.192 176.870 0.066 0.000 1.046 82 L CA -1.223 53.671 54.840 0.090 0.000 0.886 82 L CB 0.927 43.052 42.059 0.109 0.000 1.493 82 L HN 0.126 nan 8.230 nan 0.000 0.407 83 D N 0.879 121.310 120.400 0.052 0.000 2.367 83 D HA 0.177 4.815 4.640 -0.002 0.000 0.255 83 D C 0.921 177.247 176.300 0.042 0.000 1.300 83 D CA -0.011 54.014 54.000 0.041 0.000 0.959 83 D CB 0.822 41.641 40.800 0.033 0.000 1.064 83 D HN 0.478 nan 8.370 nan 0.000 0.509 84 R N 2.877 123.404 120.500 0.044 0.000 2.105 84 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 84 R C 1.195 177.516 176.300 0.035 0.000 1.135 84 R CA 0.891 57.017 56.100 0.044 0.000 0.967 84 R CB -0.082 30.246 30.300 0.046 0.000 0.861 84 R HN 0.629 nan 8.270 nan 0.000 0.442 85 E N 0.443 120.661 120.200 0.031 0.000 2.482 85 E HA -0.055 4.294 4.350 -0.002 0.000 0.196 85 E C 1.458 178.073 176.600 0.025 0.000 1.047 85 E CA 0.765 57.181 56.400 0.026 0.000 0.869 85 E CB 0.088 29.802 29.700 0.023 0.000 0.836 85 E HN 0.234 nan 8.360 nan 0.000 0.520 86 S N 0.175 115.891 115.700 0.027 0.000 2.548 86 S HA 0.026 4.494 4.470 -0.002 0.000 0.215 86 S C 0.848 175.462 174.600 0.024 0.000 0.976 86 S CA -0.357 57.858 58.200 0.025 0.000 0.908 86 S CB 0.115 63.330 63.200 0.026 0.000 0.781 86 S HN -0.095 nan 8.310 nan 0.000 0.519 87 V N 2.617 122.545 119.914 0.024 0.000 2.521 87 V HA 0.427 4.546 4.120 -0.002 0.000 0.286 87 V C 0.338 176.443 176.094 0.019 0.000 1.034 87 V CA 0.005 62.317 62.300 0.018 0.000 1.045 87 V CB 0.262 32.096 31.823 0.019 0.000 0.974 87 V HN 0.407 nan 8.190 nan 0.000 0.480 88 R N 4.706 125.218 120.500 0.020 0.000 2.533 88 R HA 0.488 4.827 4.340 -0.002 0.000 0.288 88 R C -2.684 173.643 176.300 0.046 0.000 1.039 88 R CA -1.338 54.783 56.100 0.034 0.000 0.909 88 R CB 2.398 32.725 30.300 0.046 0.000 1.195 88 R HN 0.617 nan 8.270 nan 0.000 0.438 89 P HA 0.169 nan 4.420 nan 0.000 0.285 89 P C -1.188 176.268 177.300 0.260 0.000 1.259 89 P CA -0.492 62.678 63.100 0.117 0.000 0.794 89 P CB 0.987 32.702 31.700 0.026 0.000 0.940 90 N N 2.930 121.821 118.700 0.317 0.000 2.707 90 N HA 0.020 4.759 4.740 -0.002 0.000 0.235 90 N C 0.868 176.576 175.510 0.330 0.000 1.028 90 N CA -0.645 52.569 53.050 0.272 0.000 0.906 90 N CB 0.114 38.695 38.487 0.157 0.000 1.131 90 N HN 0.578 nan 8.380 nan 0.000 0.509 91 W N 4.545 125.946 121.300 0.167 0.000 2.335 91 W HA -0.171 4.488 4.660 -0.002 0.000 0.311 91 W C 0.677 177.176 176.519 -0.033 0.000 1.213 91 W CA 1.320 58.657 57.345 -0.012 0.000 1.274 91 W CB 0.249 29.723 29.460 0.022 0.000 1.148 91 W HN 0.474 nan 8.180 nan 0.000 0.498 92 K N 0.221 120.714 120.400 0.155 0.000 2.152 92 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 92 K C 2.321 178.882 176.600 -0.065 0.000 1.048 92 K CA 1.560 57.865 56.287 0.030 0.000 0.933 92 K CB -0.501 32.070 32.500 0.118 0.000 0.721 92 K HN 0.115 nan 8.250 nan 0.000 0.447 93 A N 1.513 124.316 122.820 -0.028 0.000 1.898 93 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 93 A C 2.115 179.626 177.584 -0.121 0.000 1.181 93 A CA 1.013 53.026 52.037 -0.041 0.000 0.620 93 A CB -0.508 18.496 19.000 0.007 0.000 0.819 93 A HN 0.234 nan 8.150 nan 0.000 0.442 94 L N 0.179 121.276 121.223 -0.209 0.000 1.990 94 L HA -0.189 4.150 4.340 -0.002 0.000 0.213 94 L C 2.153 178.790 176.870 -0.389 0.000 1.072 94 L CA 1.929 56.570 54.840 -0.332 0.000 0.755 94 L CB -0.473 41.218 42.059 -0.612 0.000 0.889 94 L HN 0.351 nan 8.230 nan 0.000 0.432 95 I N 0.216 120.466 120.570 -0.533 0.000 2.151 95 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 95 I C 2.731 178.731 176.117 -0.194 0.000 1.080 95 I CA 1.622 62.676 61.300 -0.410 0.000 1.339 95 I CB -2.064 35.694 38.000 -0.403 0.000 1.039 95 I HN 0.422 nan 8.210 nan 0.000 0.409 96 A N 0.947 123.690 122.820 -0.129 0.000 1.883 96 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 96 A C 2.599 180.147 177.584 -0.060 0.000 1.186 96 A CA 2.339 54.344 52.037 -0.053 0.000 0.624 96 A CB -0.924 18.059 19.000 -0.029 0.000 0.822 96 A HN 0.432 nan 8.150 nan 0.000 0.444 97 A N -0.275 122.493 122.820 -0.087 0.000 1.902 97 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 97 A C 2.187 179.713 177.584 -0.096 0.000 1.181 97 A CA 2.074 54.065 52.037 -0.077 0.000 0.623 97 A CB -0.462 18.491 19.000 -0.078 0.000 0.818 97 A HN 0.458 nan 8.150 nan 0.000 0.443 98 K N 0.000 120.315 120.400 -0.143 0.000 2.057 98 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 98 K C 1.553 178.054 176.600 -0.165 0.000 1.049 98 K CA 1.831 58.018 56.287 -0.168 0.000 0.931 98 K CB -0.459 31.913 32.500 -0.214 0.000 0.714 98 K HN 0.409 nan 8.250 nan 0.000 0.440 99 N N 1.387 120.016 118.700 -0.118 0.000 2.104 99 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 99 N C 1.674 177.210 175.510 0.042 0.000 1.024 99 N CA 1.386 54.420 53.050 -0.027 0.000 0.853 99 N CB -0.181 38.367 38.487 0.100 0.000 1.008 99 N HN 0.210 nan 8.380 nan 0.000 0.424 100 K N 0.678 121.088 120.400 0.015 0.000 2.097 100 K HA 0.093 4.412 4.320 -0.002 0.000 0.205 100 K C 1.974 178.578 176.600 0.007 0.000 1.050 100 K CA 1.030 57.335 56.287 0.031 0.000 0.938 100 K CB -0.271 32.234 32.500 0.009 0.000 0.718 100 K HN 0.156 nan 8.250 nan 0.000 0.442 101 A N 0.510 123.305 122.820 -0.042 0.000 1.858 101 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 101 A C 2.327 179.867 177.584 -0.073 0.000 1.190 101 A CA 1.702 53.700 52.037 -0.065 0.000 0.617 101 A CB -0.798 18.147 19.000 -0.092 0.000 0.827 101 A HN 0.054 nan 8.150 nan 0.000 0.443 102 V N 0.073 119.914 119.914 -0.122 0.000 2.295 102 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 102 V C 2.732 178.845 176.094 0.031 0.000 1.049 102 V CA 2.269 64.483 62.300 -0.143 0.000 1.024 102 V CB -1.051 30.511 31.823 -0.434 0.000 0.648 102 V HN 0.541 nan 8.190 nan 0.000 0.447 103 S N 0.894 116.707 115.700 0.188 0.000 2.387 103 S HA -0.178 4.290 4.470 -0.002 0.000 0.230 103 S C 2.089 176.741 174.600 0.086 0.000 1.035 103 S CA 1.490 59.839 58.200 0.248 0.000 1.014 103 S CB -0.792 62.618 63.200 0.350 0.000 0.836 103 S HN 0.715 nan 8.310 nan 0.000 0.466 104 G N 1.500 110.327 108.800 0.045 0.000 2.418 104 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.217 104 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.217 104 G C 1.325 176.184 174.900 -0.068 0.000 1.158 104 G CA 0.641 45.738 45.100 -0.006 0.000 0.771 104 G HN 0.508 nan 8.290 nan 0.000 0.545 105 I N 0.694 121.211 120.570 -0.088 0.000 2.315 105 I HA -0.149 4.019 4.170 -0.002 0.000 0.248 105 I C 2.479 178.510 176.117 -0.143 0.000 1.117 105 I CA 0.908 62.108 61.300 -0.166 0.000 1.404 105 I CB -0.379 37.547 38.000 -0.124 0.000 1.071 105 I HN 0.205 nan 8.210 nan 0.000 0.419 106 N N 0.769 119.418 118.700 -0.085 0.000 2.205 106 N HA -0.212 4.527 4.740 -0.002 0.000 0.186 106 N C 1.255 176.679 175.510 -0.144 0.000 1.015 106 N CA 1.298 54.252 53.050 -0.160 0.000 0.862 106 N CB -0.026 38.074 38.487 -0.645 0.000 0.986 106 N HN 0.331 nan 8.380 nan 0.000 0.429 107 D N -0.084 120.254 120.400 -0.104 0.000 2.123 107 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 107 D C 2.240 178.527 176.300 -0.022 0.000 0.976 107 D CA 1.064 55.061 54.000 -0.005 0.000 0.831 107 D CB -0.431 40.391 40.800 0.037 0.000 0.974 107 D HN 0.260 nan 8.370 nan 0.000 0.469 108 S N -0.010 115.623 115.700 -0.113 0.000 2.382 108 S HA -0.219 4.250 4.470 -0.002 0.000 0.228 108 S C 2.123 176.631 174.600 -0.153 0.000 1.027 108 S CA 0.697 58.794 58.200 -0.172 0.000 0.991 108 S CB -0.838 62.189 63.200 -0.289 0.000 0.823 108 S HN 0.157 nan 8.310 nan 0.000 0.469 109 Y N 2.350 122.626 120.300 -0.040 0.000 2.165 109 Y HA -0.052 4.497 4.550 -0.002 0.000 0.286 109 Y C 2.654 178.631 175.900 0.129 0.000 1.155 109 Y CA 1.126 59.224 58.100 -0.003 0.000 1.164 109 Y CB -0.830 37.621 38.460 -0.015 0.000 0.978 109 Y HN 0.419 nan 8.280 nan 0.000 0.513 110 E N -0.796 119.555 120.200 0.251 0.000 2.023 110 E HA -0.224 4.124 4.350 -0.002 0.000 0.196 110 E C 2.567 179.328 176.600 0.269 0.000 1.003 110 E CA 1.116 57.663 56.400 0.245 0.000 0.809 110 E CB -0.703 29.067 29.700 0.117 0.000 0.755 110 E HN 0.537 nan 8.360 nan 0.000 0.449 111 G N 1.471 110.357 108.800 0.144 0.000 2.505 111 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.220 111 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.220 111 G C 1.521 176.500 174.900 0.132 0.000 1.145 111 G CA 1.231 46.398 45.100 0.111 0.000 0.761 111 G HN 0.227 nan 8.290 nan 0.000 0.571 112 M N -0.734 118.928 119.600 0.102 0.000 2.195 112 M HA -0.053 4.426 4.480 -0.002 0.000 0.260 112 M C 2.141 178.464 176.300 0.038 0.000 1.066 112 M CA 1.541 56.870 55.300 0.048 0.000 1.089 112 M CB -0.180 32.379 32.600 -0.068 0.000 1.377 112 M HN 0.261 nan 8.290 nan 0.000 0.411 113 F N -0.008 120.047 119.950 0.175 0.000 2.187 113 F HA 0.042 4.568 4.527 -0.002 0.000 0.295 113 F C 2.624 178.500 175.800 0.126 0.000 1.091 113 F CA 1.139 59.238 58.000 0.165 0.000 1.308 113 F CB -0.971 38.117 39.000 0.146 0.000 1.030 113 F HN 0.205 nan 8.300 nan 0.000 0.487 114 A N -0.057 122.938 122.820 0.292 0.000 1.986 114 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 114 A C 0.998 178.664 177.584 0.135 0.000 1.171 114 A CA 2.280 54.426 52.037 0.181 0.000 0.640 114 A CB -0.882 18.202 19.000 0.140 0.000 0.811 114 A HN 0.396 nan 8.150 nan 0.000 0.451 115 D N -1.088 119.394 120.400 0.136 0.000 2.501 115 D HA 0.218 4.857 4.640 -0.002 0.000 0.226 115 D C -0.588 175.763 176.300 0.085 0.000 1.198 115 D CA 0.264 54.327 54.000 0.105 0.000 0.830 115 D CB 0.565 41.430 40.800 0.108 0.000 1.014 115 D HN 0.171 nan 8.370 nan 0.000 0.496 116 T N 0.386 114.981 114.554 0.070 0.000 3.068 116 T HA 0.244 4.592 4.350 -0.002 0.000 0.364 116 T C -0.195 174.499 174.700 -0.009 0.000 1.161 116 T CA -0.736 61.344 62.100 -0.034 0.000 1.155 116 T CB 1.131 69.938 68.868 -0.102 0.000 1.060 116 T HN -0.193 nan 8.240 nan 0.000 0.513 117 E N 1.660 121.845 120.200 -0.025 0.000 2.493 117 E HA 0.415 4.764 4.350 -0.002 0.000 0.255 117 E C 1.375 177.968 176.600 -0.012 0.000 0.999 117 E CA 1.629 58.028 56.400 -0.002 0.000 0.934 117 E CB 0.064 29.754 29.700 -0.016 0.000 0.940 117 E HN 0.893 nan 8.360 nan 0.000 0.473 118 G N 2.755 111.580 108.800 0.041 0.000 2.493 118 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.206 118 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.206 118 G C -0.153 174.822 174.900 0.125 0.000 1.109 118 G CA -0.184 44.950 45.100 0.056 0.000 0.689 118 G HN 0.508 nan 8.290 nan 0.000 0.516 119 L N 2.756 124.044 121.223 0.107 0.000 2.418 119 L HA 0.680 5.019 4.340 -0.002 0.000 0.274 119 L C 0.446 177.549 176.870 0.389 0.000 1.135 119 L CA 1.184 56.149 54.840 0.210 0.000 0.870 119 L CB 1.162 43.272 42.059 0.085 0.000 1.154 119 L HN 0.542 nan 8.230 nan 0.000 0.462 120 T N 4.816 119.647 114.554 0.462 0.000 2.886 120 T HA 0.453 4.801 4.350 -0.002 0.000 0.292 120 T C -1.042 173.822 174.700 0.273 0.000 1.012 120 T CA -0.528 61.786 62.100 0.356 0.000 0.982 120 T CB 0.491 69.528 68.868 0.281 0.000 1.018 120 T HN 0.345 nan 8.240 nan 0.000 0.451 121 F N 5.475 125.240 119.950 -0.308 0.000 2.420 121 F HA 0.604 5.129 4.527 -0.003 0.000 0.342 121 F C -0.082 175.417 175.800 -0.503 0.000 1.113 121 F CA -0.693 56.992 58.000 -0.525 0.000 1.059 121 F CB 0.858 39.177 39.000 -1.134 0.000 1.128 121 F HN 0.667 nan 8.300 nan 0.000 0.475 122 H N 3.940 122.337 119.070 -1.122 0.000 2.731 122 H HA 0.351 4.906 4.556 -0.002 0.000 0.368 122 H C -1.328 173.278 175.328 -1.203 0.000 1.168 122 H CA -0.918 54.628 56.048 -0.836 0.000 1.181 122 H CB 2.376 31.862 29.762 -0.459 0.000 1.743 122 H HN 0.551 nan 8.280 nan 0.000 0.547 123 Q N 0.974 120.455 119.800 -0.532 0.000 2.274 123 Q HA 0.511 4.850 4.340 -0.002 0.000 0.268 123 Q C -0.976 174.935 176.000 -0.148 0.000 1.015 123 Q CA -0.600 54.971 55.803 -0.387 0.000 0.775 123 Q CB 2.055 30.662 28.738 -0.218 0.000 1.256 123 Q HN 1.029 nan 8.270 nan 0.000 0.442 124 G N 1.809 110.530 108.800 -0.133 0.000 2.350 124 G HA2 0.108 4.066 3.960 -0.002 0.000 0.276 124 G HA3 0.108 4.066 3.960 -0.002 0.000 0.276 124 G C -1.914 172.931 174.900 -0.092 0.000 1.313 124 G CA -0.946 44.144 45.100 -0.018 0.000 0.903 124 G HN 0.346 nan 8.290 nan 0.000 0.490 125 F N 2.301 122.183 119.950 -0.113 0.000 2.375 125 F HA 0.556 5.082 4.527 -0.002 0.000 0.362 125 F C 1.278 177.017 175.800 -0.102 0.000 1.129 125 F CA 0.033 57.960 58.000 -0.121 0.000 1.154 125 F CB 1.250 40.175 39.000 -0.126 0.000 1.205 125 F HN 0.660 nan 8.300 nan 0.000 0.513 126 G N 1.811 110.616 108.800 0.008 0.000 2.442 126 G HA2 0.548 4.506 3.960 -0.002 0.000 0.249 126 G HA3 0.548 4.506 3.960 -0.002 0.000 0.249 126 G C -0.824 174.082 174.900 0.010 0.000 1.263 126 G CA -0.060 45.028 45.100 -0.021 0.000 0.846 126 G HN 0.912 nan 8.290 nan 0.000 0.555 127 A N 1.490 124.308 122.820 -0.003 0.000 2.606 127 A HA 0.703 5.021 4.320 -0.002 0.000 0.293 127 A C -0.778 176.797 177.584 -0.014 0.000 1.082 127 A CA -0.710 51.325 52.037 -0.003 0.000 0.685 127 A CB 1.093 20.095 19.000 0.003 0.000 1.284 127 A HN 0.698 nan 8.150 nan 0.000 0.408 128 L N 1.320 122.535 121.223 -0.013 0.000 2.307 128 L HA 0.417 4.756 4.340 -0.002 0.000 0.282 128 L C 1.353 178.218 176.870 -0.009 0.000 1.051 128 L CA -0.266 54.567 54.840 -0.013 0.000 0.804 128 L CB 1.718 43.768 42.059 -0.015 0.000 1.197 128 L HN 1.085 nan 8.230 nan 0.000 0.431 129 Q N 1.278 121.076 119.800 -0.003 0.000 2.274 129 Q HA 0.019 4.358 4.340 -0.002 0.000 0.198 129 Q C -0.466 175.537 176.000 0.005 0.000 0.955 129 Q CA 0.639 56.443 55.803 0.002 0.000 0.859 129 Q CB 0.780 29.523 28.738 0.008 0.000 0.956 129 Q HN 0.842 nan 8.270 nan 0.000 0.516 130 D N -1.358 119.048 120.400 0.010 0.000 2.639 130 D HA -0.065 4.574 4.640 -0.002 0.000 0.271 130 D C -0.411 175.886 176.300 -0.005 0.000 1.254 130 D CA -0.270 53.736 54.000 0.011 0.000 0.810 130 D CB -0.310 40.509 40.800 0.031 0.000 1.351 130 D HN 0.210 nan 8.370 nan 0.000 0.427 131 N N -0.786 117.893 118.700 -0.035 0.000 2.696 131 N HA -0.194 4.544 4.740 -0.002 0.000 0.196 131 N C 0.256 175.578 175.510 -0.314 0.000 1.220 131 N CA 1.174 54.139 53.050 -0.142 0.000 0.940 131 N CB -0.275 38.114 38.487 -0.164 0.000 0.999 131 N HN 0.417 nan 8.380 nan 0.000 0.447 132 H N -2.347 116.731 119.070 0.012 0.000 3.540 132 H HA 0.216 4.771 4.556 -0.002 0.000 0.259 132 H C -0.510 174.833 175.328 0.026 0.000 1.197 132 H CA -0.103 55.954 56.048 0.015 0.000 1.136 132 H CB 0.981 30.744 29.762 0.001 0.000 1.605 132 H HN 0.150 nan 8.280 nan 0.000 0.657 133 T N 1.942 116.554 114.554 0.098 0.000 2.847 133 T HA 0.359 4.708 4.350 -0.002 0.000 0.291 133 T C -0.493 174.221 174.700 0.022 0.000 0.998 133 T CA -0.547 61.591 62.100 0.063 0.000 0.967 133 T CB 2.326 71.227 68.868 0.055 0.000 0.954 133 T HN 0.076 nan 8.240 nan 0.000 0.441 134 V N 4.915 124.831 119.914 0.004 0.000 2.604 134 V HA 0.723 4.842 4.120 -0.002 0.000 0.305 134 V C -1.096 174.975 176.094 -0.038 0.000 1.043 134 V CA -0.994 61.290 62.300 -0.025 0.000 0.888 134 V CB 1.234 33.029 31.823 -0.047 0.000 0.995 134 V HN 0.809 nan 8.190 nan 0.000 0.429 135 L N 6.237 127.442 121.223 -0.030 0.000 2.307 135 L HA 0.633 4.972 4.340 -0.002 0.000 0.282 135 L C -0.001 176.848 176.870 -0.035 0.000 1.051 135 L CA -0.848 53.976 54.840 -0.027 0.000 0.804 135 L CB 1.754 43.805 42.059 -0.013 0.000 1.197 135 L HN 0.721 nan 8.230 nan 0.000 0.431 136 V N 3.470 123.361 119.914 -0.038 0.000 2.257 136 V HA 0.405 4.524 4.120 -0.002 0.000 0.269 136 V C 0.335 176.432 176.094 0.005 0.000 1.040 136 V CA -0.532 61.749 62.300 -0.031 0.000 0.813 136 V CB 0.592 32.368 31.823 -0.078 0.000 1.065 136 V HN 0.762 nan 8.190 nan 0.000 0.457 137 R N 2.725 123.244 120.500 0.032 0.000 2.747 137 R HA 0.300 4.638 4.340 -0.002 0.000 0.278 137 R C 1.044 177.385 176.300 0.068 0.000 1.153 137 R CA 0.170 56.288 56.100 0.028 0.000 1.206 137 R CB 0.811 31.109 30.300 -0.002 0.000 1.161 137 R HN 0.846 nan 8.270 nan 0.000 0.589 138 E N 0.035 120.254 120.200 0.033 0.000 2.140 138 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 138 E C 0.266 176.906 176.600 0.066 0.000 0.973 138 E CA 0.540 56.974 56.400 0.058 0.000 0.829 138 E CB 0.393 30.102 29.700 0.014 0.000 0.781 138 E HN 0.455 nan 8.360 nan 0.000 0.466 139 S N -2.002 113.604 115.700 -0.157 0.000 2.806 139 S HA 0.575 5.044 4.470 -0.002 0.000 0.306 139 S C 0.595 174.531 174.600 -1.107 0.000 1.167 139 S CA -0.126 57.702 58.200 -0.620 0.000 0.847 139 S CB 1.179 64.165 63.200 -0.356 0.000 1.216 139 S HN 0.069 nan 8.310 nan 0.000 0.532 140 A N 0.217 122.121 122.820 -1.527 0.000 2.119 140 A HA 0.204 4.522 4.320 -0.002 0.000 0.216 140 A C 0.623 177.959 177.584 -0.413 0.000 1.152 140 A CA 0.830 52.285 52.037 -0.970 0.000 0.708 140 A CB -0.984 17.591 19.000 -0.708 0.000 0.805 140 A HN 0.786 nan 8.150 nan 0.000 0.460 141 D N -0.475 119.719 120.400 -0.342 0.000 2.383 141 D HA 0.275 4.914 4.640 -0.002 0.000 0.252 141 D C -1.730 174.482 176.300 -0.147 0.000 1.166 141 D CA -1.913 51.973 54.000 -0.190 0.000 0.879 141 D CB 1.167 41.876 40.800 -0.151 0.000 1.164 141 D HN -0.026 nan 8.370 nan 0.000 0.462 142 P HA -0.075 nan 4.420 nan 0.000 0.221 142 P C -0.294 176.969 177.300 -0.061 0.000 1.145 142 P CA 0.806 63.863 63.100 -0.072 0.000 0.795 142 P CB 0.209 31.877 31.700 -0.054 0.000 0.775 143 N N -0.088 118.574 118.700 -0.064 0.000 3.331 143 N HA 0.139 4.878 4.740 -0.002 0.000 0.303 143 N C -0.321 175.154 175.510 -0.058 0.000 1.326 143 N CA 0.423 53.442 53.050 -0.051 0.000 1.207 143 N CB -0.005 38.456 38.487 -0.044 0.000 1.477 143 N HN 0.010 nan 8.380 nan 0.000 0.541 144 S N -0.095 115.569 115.700 -0.061 0.000 2.599 144 S HA 0.617 5.086 4.470 -0.002 0.000 0.294 144 S C -0.238 174.339 174.600 -0.038 0.000 1.094 144 S CA -0.772 57.392 58.200 -0.061 0.000 0.931 144 S CB 2.131 65.274 63.200 -0.095 0.000 1.093 144 S HN 0.446 nan 8.310 nan 0.000 0.488 145 A N 1.663 124.468 122.820 -0.026 0.000 2.522 145 A HA 0.324 4.643 4.320 -0.002 0.000 0.256 145 A C 0.029 177.607 177.584 -0.009 0.000 1.086 145 A CA -0.095 51.934 52.037 -0.014 0.000 0.763 145 A CB -0.375 18.621 19.000 -0.006 0.000 1.024 145 A HN 0.632 nan 8.150 nan 0.000 0.502 146 V N 5.871 125.780 119.914 -0.008 0.000 2.403 146 V HA -0.040 4.078 4.120 -0.002 0.000 0.265 146 V C 1.436 177.532 176.094 0.003 0.000 1.034 146 V CA 0.366 62.663 62.300 -0.004 0.000 1.036 146 V CB 0.108 31.929 31.823 -0.003 0.000 1.032 146 V HN 0.879 nan 8.190 nan 0.000 0.478 147 L N 4.377 125.604 121.223 0.006 0.000 2.109 147 L HA 0.098 4.436 4.340 -0.002 0.000 0.207 147 L C 0.971 177.849 176.870 0.014 0.000 1.086 147 L CA 1.034 55.880 54.840 0.010 0.000 0.760 147 L CB -0.103 41.963 42.059 0.012 0.000 0.910 147 L HN 0.842 nan 8.230 nan 0.000 0.437 148 E N -2.187 118.018 120.200 0.009 0.000 2.416 148 E HA 0.405 4.753 4.350 -0.002 0.000 0.280 148 E C -1.293 175.310 176.600 0.005 0.000 1.055 148 E CA -0.830 55.582 56.400 0.019 0.000 0.825 148 E CB 1.486 31.212 29.700 0.043 0.000 1.312 148 E HN -0.290 nan 8.360 nan 0.000 0.452 149 T N 1.226 115.793 114.554 0.022 0.000 2.887 149 T HA 0.568 4.917 4.350 -0.002 0.000 0.288 149 T C -0.817 173.914 174.700 0.052 0.000 1.021 149 T CA -0.709 61.404 62.100 0.021 0.000 1.000 149 T CB 0.739 69.626 68.868 0.030 0.000 1.034 149 T HN 0.334 nan 8.240 nan 0.000 0.467 150 L N 2.515 123.763 121.223 0.043 0.000 2.404 150 L HA 0.466 4.804 4.340 -0.002 0.000 0.272 150 L C -0.665 176.317 176.870 0.186 0.000 0.980 150 L CA -1.039 53.886 54.840 0.143 0.000 0.836 150 L CB 1.912 43.876 42.059 -0.159 0.000 1.238 150 L HN 0.564 nan 8.230 nan 0.000 0.408 151 D N 1.682 122.227 120.400 0.242 0.000 2.304 151 D HA 0.459 5.098 4.640 -0.002 0.000 0.250 151 D C -0.505 175.944 176.300 0.248 0.000 1.107 151 D CA 0.591 54.693 54.000 0.170 0.000 0.885 151 D CB 1.366 42.215 40.800 0.082 0.000 1.192 151 D HN 0.482 nan 8.370 nan 0.000 0.436 152 T N 2.181 116.866 114.554 0.218 0.000 2.942 152 T HA 0.182 4.530 4.350 -0.002 0.000 0.327 152 T C 0.334 175.206 174.700 0.287 0.000 1.360 152 T CA -0.559 61.691 62.100 0.251 0.000 1.055 152 T CB 1.558 70.572 68.868 0.244 0.000 1.261 152 T HN 0.350 nan 8.240 nan 0.000 0.485 153 E N 1.880 122.208 120.200 0.213 0.000 2.033 153 E HA 0.149 4.498 4.350 -0.002 0.000 0.189 153 E C -0.662 175.848 176.600 -0.148 0.000 0.979 153 E CA 1.549 57.988 56.400 0.064 0.000 0.802 153 E CB 0.104 29.768 29.700 -0.060 0.000 0.763 153 E HN 0.618 nan 8.360 nan 0.000 0.449 154 Y N -0.765 119.683 120.300 0.246 0.000 2.446 154 Y HA 0.504 5.053 4.550 -0.003 0.000 0.345 154 Y C -0.288 175.714 175.900 0.170 0.000 0.984 154 Y CA -0.944 57.277 58.100 0.201 0.000 1.058 154 Y CB 1.605 40.208 38.460 0.239 0.000 1.220 154 Y HN -0.150 nan 8.280 nan 0.000 0.455 155 I N 3.996 124.740 120.570 0.290 0.000 2.433 155 I HA 0.343 4.511 4.170 -0.002 0.000 0.292 155 I C -1.304 174.873 176.117 0.099 0.000 1.001 155 I CA -0.986 60.402 61.300 0.145 0.000 1.119 155 I CB 1.870 39.902 38.000 0.054 0.000 1.289 155 I HN 0.303 nan 8.210 nan 0.000 0.438 156 L N 7.794 129.014 121.223 -0.006 0.000 2.319 156 L HA 0.501 4.840 4.340 -0.002 0.000 0.281 156 L C -1.030 175.785 176.870 -0.092 0.000 1.005 156 L CA -0.233 54.509 54.840 -0.163 0.000 0.828 156 L CB 1.150 42.986 42.059 -0.372 0.000 1.227 156 L HN 0.437 nan 8.230 nan 0.000 0.415 157 L N 6.125 127.306 121.223 -0.070 0.000 2.268 157 L HA 0.645 4.984 4.340 -0.002 0.000 0.289 157 L C 0.420 177.263 176.870 -0.045 0.000 1.064 157 L CA -0.191 54.623 54.840 -0.044 0.000 0.824 157 L CB 1.040 43.082 42.059 -0.028 0.000 1.202 157 L HN 0.835 nan 8.230 nan 0.000 0.433 158 A N 1.299 124.098 122.820 -0.035 0.000 3.297 158 A HA 0.327 4.646 4.320 -0.002 0.000 0.304 158 A C 0.888 178.473 177.584 0.001 0.000 0.963 158 A CA -0.315 51.712 52.037 -0.017 0.000 0.935 158 A CB -0.064 18.923 19.000 -0.022 0.000 1.093 158 A HN 0.712 nan 8.150 nan 0.000 0.480 159 T N -2.614 111.942 114.554 0.003 0.000 3.129 159 T HA 0.451 4.800 4.350 -0.002 0.000 0.251 159 T C 1.249 175.974 174.700 0.041 0.000 1.117 159 T CA 0.878 62.981 62.100 0.005 0.000 1.034 159 T CB -0.222 68.636 68.868 -0.015 0.000 0.968 159 T HN 2.084 nan 8.240 nan 0.000 0.526 160 G N 1.673 110.509 108.800 0.059 0.000 2.645 160 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.239 160 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.239 160 G C -0.140 174.836 174.900 0.127 0.000 1.331 160 G CA -0.314 44.845 45.100 0.099 0.000 0.890 160 G HN 1.315 nan 8.290 nan 0.000 0.572 161 S N -1.184 114.623 115.700 0.179 0.000 2.759 161 S HA 0.861 5.330 4.470 -0.002 0.000 0.310 161 S C -0.615 174.214 174.600 0.381 0.000 1.123 161 S CA -0.012 58.320 58.200 0.219 0.000 0.959 161 S CB 2.640 65.940 63.200 0.167 0.000 1.172 161 S HN 1.651 nan 8.310 nan 0.000 0.539 162 W N 0.549 121.891 121.300 0.070 0.000 3.296 162 W HA 0.385 5.043 4.660 -0.002 0.000 0.314 162 W C -3.425 173.137 176.519 0.072 0.000 1.238 162 W CA -2.174 55.220 57.345 0.081 0.000 1.193 162 W CB 1.597 31.115 29.460 0.097 0.000 1.383 162 W HN 0.458 nan 8.180 nan 0.000 0.545 163 P HA -0.048 nan 4.420 nan 0.000 0.267 163 P C -0.870 176.393 177.300 -0.062 0.000 1.200 163 P CA 0.629 63.557 63.100 -0.285 0.000 0.772 163 P CB 0.609 32.005 31.700 -0.508 0.000 0.855 164 Q N 2.456 122.228 119.800 -0.046 0.000 2.235 164 Q HA 0.189 4.527 4.340 -0.002 0.000 0.250 164 Q C -0.507 175.475 176.000 -0.030 0.000 0.909 164 Q CA -0.397 55.439 55.803 0.054 0.000 0.910 164 Q CB 0.538 29.300 28.738 0.040 0.000 1.223 164 Q HN 0.534 nan 8.270 nan 0.000 0.432 165 H N 2.228 121.315 119.070 0.029 0.000 2.615 165 H HA 0.387 4.941 4.556 -0.002 0.000 0.346 165 H C -0.740 174.600 175.328 0.019 0.000 1.200 165 H CA -0.661 55.397 56.048 0.016 0.000 1.264 165 H CB 1.272 31.054 29.762 0.034 0.000 1.699 165 H HN 0.467 nan 8.280 nan 0.000 0.567 166 L N -0.541 120.760 121.223 0.129 0.000 2.352 166 L HA 0.297 4.636 4.340 -0.002 0.000 0.269 166 L C 1.483 178.408 176.870 0.091 0.000 1.034 166 L CA 0.060 54.946 54.840 0.077 0.000 0.806 166 L CB 1.145 43.227 42.059 0.039 0.000 1.244 166 L HN 0.843 nan 8.230 nan 0.000 0.447 167 G N 1.198 110.035 108.800 0.061 0.000 3.434 167 G HA2 0.241 4.200 3.960 -0.002 0.000 0.258 167 G HA3 0.241 4.200 3.960 -0.002 0.000 0.258 167 G C 0.392 175.314 174.900 0.035 0.000 1.128 167 G CA -0.146 44.983 45.100 0.050 0.000 0.792 167 G HN 0.522 nan 8.290 nan 0.000 0.539 168 I N -2.581 118.008 120.570 0.032 0.000 2.779 168 I HA 0.352 4.521 4.170 -0.002 0.000 0.285 168 I C 0.378 176.505 176.117 0.017 0.000 1.134 168 I CA -0.825 60.486 61.300 0.018 0.000 1.398 168 I CB 0.868 38.872 38.000 0.007 0.000 1.404 168 I HN -0.090 nan 8.210 nan 0.000 0.587 169 E N 3.531 123.737 120.200 0.010 0.000 2.480 169 E HA 0.169 4.518 4.350 -0.002 0.000 0.258 169 E C 0.958 177.562 176.600 0.007 0.000 0.984 169 E CA 1.016 57.422 56.400 0.010 0.000 0.930 169 E CB 0.215 29.920 29.700 0.008 0.000 0.936 169 E HN 1.051 nan 8.360 nan 0.000 0.466 170 G N 4.535 113.343 108.800 0.013 0.000 2.159 170 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.227 170 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.227 170 G C 0.727 175.637 174.900 0.017 0.000 0.986 170 G CA 0.253 45.360 45.100 0.011 0.000 0.651 170 G HN 0.759 nan 8.290 nan 0.000 0.523 171 D N 1.436 121.856 120.400 0.034 0.000 2.182 171 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 171 D C 1.859 178.211 176.300 0.085 0.000 0.986 171 D CA 1.481 55.523 54.000 0.069 0.000 0.847 171 D CB -0.145 40.719 40.800 0.107 0.000 0.942 171 D HN 0.579 nan 8.370 nan 0.000 0.467 172 D N 0.228 120.664 120.400 0.060 0.000 2.378 172 D HA -0.130 4.509 4.640 -0.002 0.000 0.227 172 D C 1.874 178.201 176.300 0.046 0.000 1.012 172 D CA 0.152 54.187 54.000 0.058 0.000 0.905 172 D CB -0.348 40.476 40.800 0.039 0.000 0.895 172 D HN 0.368 nan 8.370 nan 0.000 0.532 173 L N -0.040 121.201 121.223 0.030 0.000 2.640 173 L HA 0.224 4.563 4.340 -0.002 0.000 0.230 173 L C 0.561 177.431 176.870 -0.000 0.000 1.123 173 L CA -0.321 54.529 54.840 0.015 0.000 0.900 173 L CB 0.547 42.611 42.059 0.009 0.000 1.146 173 L HN 0.013 nan 8.230 nan 0.000 0.484 174 C N 0.179 119.481 119.300 0.003 0.000 2.407 174 C HA 0.646 5.104 4.460 -0.002 0.000 0.366 174 C C 0.477 175.446 174.990 -0.035 0.000 1.213 174 C CA -0.914 58.083 59.018 -0.035 0.000 2.011 174 C CB 1.576 29.287 27.740 -0.047 0.000 2.306 174 C HN 0.278 nan 8.230 nan 0.000 0.527 175 I N -0.281 120.235 120.570 -0.089 0.000 3.294 175 I HA 0.886 5.055 4.170 -0.002 0.000 0.311 175 I C -0.003 175.989 176.117 -0.209 0.000 1.111 175 I CA -0.247 60.987 61.300 -0.109 0.000 0.976 175 I CB 1.969 39.915 38.000 -0.091 0.000 1.260 175 I HN 0.703 nan 8.210 nan 0.000 0.474 176 T N -2.187 112.206 114.554 -0.267 0.000 2.724 176 T HA 0.329 4.678 4.350 -0.002 0.000 0.274 176 T C 0.894 175.349 174.700 -0.408 0.000 0.984 176 T CA 0.046 61.928 62.100 -0.362 0.000 1.024 176 T CB 1.055 69.663 68.868 -0.433 0.000 1.320 176 T HN 0.825 nan 8.240 nan 0.000 0.555 177 S N 0.610 116.041 115.700 -0.448 0.000 2.419 177 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 177 S C 1.626 176.069 174.600 -0.261 0.000 1.016 177 S CA 0.864 58.736 58.200 -0.547 0.000 0.974 177 S CB -0.930 62.044 63.200 -0.376 0.000 0.786 177 S HN 0.652 nan 8.310 nan 0.000 0.492 178 N N 2.242 120.783 118.700 -0.266 0.000 2.069 178 N HA -0.100 4.639 4.740 -0.002 0.000 0.191 178 N C 1.673 177.087 175.510 -0.161 0.000 1.031 178 N CA 1.880 54.749 53.050 -0.301 0.000 0.852 178 N CB -0.528 37.366 38.487 -0.988 0.000 1.018 178 N HN 0.561 nan 8.380 nan 0.000 0.423 179 E N 0.843 120.898 120.200 -0.241 0.000 2.107 179 E HA 0.080 4.429 4.350 -0.002 0.000 0.191 179 E C 1.928 178.639 176.600 0.185 0.000 0.982 179 E CA 0.888 57.335 56.400 0.078 0.000 0.809 179 E CB -0.377 29.336 29.700 0.022 0.000 0.756 179 E HN 0.348 nan 8.360 nan 0.000 0.459 180 A N 0.200 122.996 122.820 -0.040 0.000 2.032 180 A HA -0.183 4.135 4.320 -0.002 0.000 0.221 180 A C 1.555 179.205 177.584 0.109 0.000 1.165 180 A CA 1.114 53.122 52.037 -0.049 0.000 0.645 180 A CB -0.758 17.923 19.000 -0.532 0.000 0.807 180 A HN 0.244 nan 8.150 nan 0.000 0.453 181 F N -2.505 117.505 119.950 0.099 0.000 2.802 181 F HA 0.083 4.609 4.527 -0.002 0.000 0.300 181 F C 0.901 176.456 175.800 -0.409 0.000 1.168 181 F CA 0.730 58.650 58.000 -0.133 0.000 1.433 181 F CB -0.091 38.722 39.000 -0.311 0.000 1.115 181 F HN 0.335 nan 8.300 nan 0.000 0.582 182 Y N -1.387 119.150 120.300 0.394 0.000 2.626 182 Y HA 0.306 4.855 4.550 -0.002 0.000 0.248 182 Y C 0.588 176.677 175.900 0.316 0.000 1.147 182 Y CA -0.908 57.387 58.100 0.326 0.000 1.219 182 Y CB -0.164 38.494 38.460 0.330 0.000 1.279 182 Y HN -0.274 nan 8.280 nan 0.000 0.541 183 L N 1.186 122.690 121.223 0.469 0.000 2.543 183 L HA -0.131 4.207 4.340 -0.002 0.000 0.285 183 L C 1.143 178.289 176.870 0.461 0.000 1.236 183 L CA 0.636 55.709 54.840 0.387 0.000 0.871 183 L CB 0.580 42.818 42.059 0.299 0.000 1.121 183 L HN 0.188 nan 8.230 nan 0.000 0.501 184 D N 0.257 120.830 120.400 0.288 0.000 2.333 184 D HA -0.012 4.626 4.640 -0.002 0.000 0.208 184 D C 0.057 176.539 176.300 0.303 0.000 0.984 184 D CA 0.705 54.876 54.000 0.286 0.000 0.873 184 D CB 0.461 41.368 40.800 0.180 0.000 0.935 184 D HN 0.417 nan 8.370 nan 0.000 0.521 185 E N -0.813 119.458 120.200 0.118 0.000 2.343 185 E HA 0.604 4.953 4.350 -0.002 0.000 0.278 185 E C -1.380 174.873 176.600 -0.578 0.000 0.910 185 E CA -0.893 55.466 56.400 -0.067 0.000 0.757 185 E CB 1.639 31.330 29.700 -0.015 0.000 1.218 185 E HN -0.014 nan 8.360 nan 0.000 0.435 186 A N 4.842 127.122 122.820 -0.898 0.000 2.520 186 A HA 0.409 4.728 4.320 -0.002 0.000 0.245 186 A C -2.031 175.228 177.584 -0.541 0.000 1.072 186 A CA -0.749 50.659 52.037 -1.048 0.000 0.761 186 A CB -0.438 18.226 19.000 -0.560 0.000 1.004 186 A HN 0.429 nan 8.150 nan 0.000 0.499 187 P HA 0.181 nan 4.420 nan 0.000 0.275 187 P C 0.169 177.315 177.300 -0.256 0.000 1.227 187 P CA -0.291 62.564 63.100 -0.408 0.000 0.781 187 P CB 1.242 32.610 31.700 -0.553 0.000 0.906 188 K N 1.879 122.188 120.400 -0.152 0.000 2.076 188 K HA -0.007 4.312 4.320 -0.002 0.000 0.204 188 K C 0.708 177.273 176.600 -0.057 0.000 1.051 188 K CA 0.989 57.227 56.287 -0.082 0.000 0.949 188 K CB 0.211 32.679 32.500 -0.054 0.000 0.726 188 K HN 0.404 nan 8.250 nan 0.000 0.443 189 R N -0.281 120.189 120.500 -0.050 0.000 2.480 189 R HA 0.478 4.817 4.340 -0.002 0.000 0.306 189 R C -1.521 174.825 176.300 0.077 0.000 0.958 189 R CA -0.508 55.613 56.100 0.035 0.000 0.861 189 R CB 2.153 32.465 30.300 0.020 0.000 1.171 189 R HN 0.063 nan 8.270 nan 0.000 0.445 190 A N 2.972 125.849 122.820 0.094 0.000 2.449 190 A HA 0.572 4.890 4.320 -0.002 0.000 0.302 190 A C -1.743 175.747 177.584 -0.157 0.000 1.048 190 A CA -0.652 51.333 52.037 -0.087 0.000 0.708 190 A CB 1.580 20.363 19.000 -0.361 0.000 1.274 190 A HN 0.528 nan 8.150 nan 0.000 0.410 191 L N 2.177 123.110 121.223 -0.484 0.000 2.298 191 L HA 0.625 4.964 4.340 -0.002 0.000 0.284 191 L C -0.962 175.770 176.870 -0.229 0.000 1.013 191 L CA -0.241 54.254 54.840 -0.574 0.000 0.824 191 L CB 0.799 42.192 42.059 -1.109 0.000 1.221 191 L HN 0.639 nan 8.230 nan 0.000 0.418 192 C N 5.012 124.268 119.300 -0.073 0.000 2.265 192 C HA 0.587 5.045 4.460 -0.002 0.000 0.332 192 C C 0.157 175.130 174.990 -0.029 0.000 1.248 192 C CA -0.879 58.132 59.018 -0.012 0.000 1.727 192 C CB 0.443 28.216 27.740 0.055 0.000 2.348 192 C HN 0.572 nan 8.230 nan 0.000 0.519 193 V N 4.207 124.096 119.914 -0.042 0.000 2.370 193 V HA 0.905 5.024 4.120 -0.002 0.000 0.279 193 V C 0.553 176.655 176.094 0.012 0.000 1.029 193 V CA 0.421 62.723 62.300 0.005 0.000 0.870 193 V CB 0.773 32.589 31.823 -0.012 0.000 0.984 193 V HN 1.258 nan 8.190 nan 0.000 0.451 194 G N 3.312 112.157 108.800 0.076 0.000 2.316 194 G HA2 0.385 4.344 3.960 -0.002 0.000 0.468 194 G HA3 0.385 4.344 3.960 -0.002 0.000 0.468 194 G C 0.134 174.960 174.900 -0.125 0.000 1.523 194 G CA -0.217 44.908 45.100 0.041 0.000 0.972 194 G HN 0.972 nan 8.290 nan 0.000 0.667 195 G N -0.581 107.951 108.800 -0.446 0.000 3.062 195 G HA2 0.589 4.548 3.960 -0.002 0.000 0.228 195 G HA3 0.589 4.548 3.960 -0.002 0.000 0.228 195 G C 0.975 175.595 174.900 -0.467 0.000 1.094 195 G CA 1.218 45.764 45.100 -0.924 0.000 0.782 195 G HN 1.359 nan 8.290 nan 0.000 0.541 196 G N -0.171 108.477 108.800 -0.253 0.000 2.588 196 G HA2 0.303 4.262 3.960 -0.002 0.000 0.278 196 G HA3 0.303 4.262 3.960 -0.002 0.000 0.278 196 G C 0.866 175.710 174.900 -0.094 0.000 1.307 196 G CA 0.037 45.077 45.100 -0.100 0.000 1.016 196 G HN 0.332 nan 8.290 nan 0.000 0.503 197 Y N -1.314 118.941 120.300 -0.074 0.000 2.352 197 Y HA 0.021 4.570 4.550 -0.002 0.000 0.292 197 Y C 2.221 178.103 175.900 -0.030 0.000 1.136 197 Y CA 1.131 59.179 58.100 -0.087 0.000 1.227 197 Y CB -0.364 38.060 38.460 -0.059 0.000 0.991 197 Y HN 0.215 nan 8.280 nan 0.000 0.545 198 I N -0.054 120.142 120.570 -0.623 0.000 2.286 198 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 198 I C 2.804 178.868 176.117 -0.087 0.000 1.104 198 I CA 1.470 62.550 61.300 -0.368 0.000 1.397 198 I CB -0.542 37.208 38.000 -0.417 0.000 1.072 198 I HN 0.363 nan 8.210 nan 0.000 0.417 199 S N 1.077 116.701 115.700 -0.128 0.000 2.370 199 S HA -0.148 4.321 4.470 -0.002 0.000 0.226 199 S C 2.085 176.662 174.600 -0.040 0.000 1.033 199 S CA 1.203 59.361 58.200 -0.070 0.000 1.011 199 S CB -0.113 63.029 63.200 -0.098 0.000 0.852 199 S HN 0.224 nan 8.310 nan 0.000 0.457 200 I N 1.759 122.287 120.570 -0.069 0.000 2.202 200 I HA -0.112 4.057 4.170 -0.002 0.000 0.242 200 I C 2.398 178.481 176.117 -0.057 0.000 1.091 200 I CA 1.478 62.740 61.300 -0.064 0.000 1.368 200 I CB -1.654 36.294 38.000 -0.087 0.000 1.058 200 I HN 0.462 nan 8.210 nan 0.000 0.410 201 E N 0.165 120.331 120.200 -0.057 0.000 2.110 201 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 201 E C 2.204 178.644 176.600 -0.267 0.000 0.988 201 E CA 1.121 57.451 56.400 -0.118 0.000 0.804 201 E CB -0.196 29.455 29.700 -0.082 0.000 0.745 201 E HN 0.335 nan 8.360 nan 0.000 0.458 202 F N 0.866 120.664 119.950 -0.253 0.000 2.259 202 F HA -0.034 4.491 4.527 -0.002 0.000 0.298 202 F C 2.391 177.923 175.800 -0.447 0.000 1.088 202 F CA 0.885 58.596 58.000 -0.481 0.000 1.358 202 F CB -0.264 38.382 39.000 -0.589 0.000 1.040 202 F HN -0.016 nan 8.300 nan 0.000 0.505 203 A N -0.018 122.785 122.820 -0.029 0.000 1.933 203 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 203 A C 2.506 180.115 177.584 0.042 0.000 1.175 203 A CA 1.821 53.894 52.037 0.059 0.000 0.628 203 A CB -1.531 17.496 19.000 0.044 0.000 0.814 203 A HN 0.394 nan 8.150 nan 0.000 0.444 204 G N -0.641 108.145 108.800 -0.023 0.000 2.511 204 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.217 204 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.217 204 G C 1.454 176.366 174.900 0.020 0.000 1.133 204 G CA 0.842 45.942 45.100 0.000 0.000 0.792 204 G HN 0.467 nan 8.290 nan 0.000 0.539 205 I N -0.084 120.445 120.570 -0.069 0.000 2.233 205 I HA -0.031 4.137 4.170 -0.002 0.000 0.243 205 I C 2.257 178.536 176.117 0.270 0.000 1.093 205 I CA 0.646 61.963 61.300 0.027 0.000 1.380 205 I CB -0.152 37.702 38.000 -0.243 0.000 1.067 205 I HN 0.025 nan 8.210 nan 0.000 0.413 206 F N 0.744 120.799 119.950 0.174 0.000 2.171 206 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 206 F C 2.351 178.209 175.800 0.097 0.000 1.090 206 F CA 1.156 59.219 58.000 0.105 0.000 1.293 206 F CB -1.506 37.514 39.000 0.033 0.000 1.013 206 F HN 0.217 nan 8.300 nan 0.000 0.486 207 N N 0.356 119.211 118.700 0.259 0.000 2.205 207 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 207 N C 1.823 177.404 175.510 0.120 0.000 1.015 207 N CA 1.115 54.255 53.050 0.150 0.000 0.862 207 N CB 0.014 38.557 38.487 0.093 0.000 0.986 207 N HN 0.284 nan 8.380 nan 0.000 0.429 208 A N -0.527 122.380 122.820 0.145 0.000 1.943 208 A HA 0.002 4.321 4.320 -0.002 0.000 0.213 208 A C 1.066 178.640 177.584 -0.016 0.000 1.181 208 A CA 0.578 52.642 52.037 0.044 0.000 0.653 208 A CB -0.397 18.610 19.000 0.013 0.000 0.833 208 A HN 0.404 nan 8.150 nan 0.000 0.451 209 Y N 1.026 121.440 120.300 0.190 0.000 2.468 209 Y HA 0.147 4.696 4.550 -0.002 0.000 0.268 209 Y C 0.956 176.921 175.900 0.108 0.000 1.177 209 Y CA -0.082 58.145 58.100 0.210 0.000 1.265 209 Y CB 0.042 38.757 38.460 0.424 0.000 1.103 209 Y HN 0.335 nan 8.280 nan 0.000 0.522 210 K N 0.800 121.300 120.400 0.167 0.000 2.319 210 K HA 0.507 4.826 4.320 -0.002 0.000 0.265 210 K C 0.177 176.809 176.600 0.052 0.000 1.000 210 K CA -0.271 56.056 56.287 0.068 0.000 0.943 210 K CB 0.864 33.393 32.500 0.048 0.000 0.950 210 K HN 0.027 nan 8.250 nan 0.000 0.485 211 A N 2.993 125.827 122.820 0.024 0.000 2.462 211 A HA 0.110 4.429 4.320 -0.002 0.000 0.243 211 A C 0.057 177.652 177.584 0.019 0.000 1.076 211 A CA -0.505 51.547 52.037 0.024 0.000 0.773 211 A CB 0.179 19.184 19.000 0.009 0.000 1.010 211 A HN 0.707 nan 8.150 nan 0.000 0.493 212 R N 0.517 121.030 120.500 0.020 0.000 2.679 212 R HA 0.283 4.622 4.340 -0.002 0.000 0.268 212 R C 1.437 177.743 176.300 0.009 0.000 1.044 212 R CA 1.294 57.403 56.100 0.015 0.000 1.105 212 R CB 0.040 30.350 30.300 0.016 0.000 0.989 212 R HN 1.737 nan 8.270 nan 0.000 0.447 213 G N 0.899 109.703 108.800 0.007 0.000 2.225 213 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.254 213 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.254 213 G C 0.641 175.541 174.900 -0.000 0.000 0.988 213 G CA 0.234 45.335 45.100 0.002 0.000 0.625 213 G HN 0.897 nan 8.290 nan 0.000 0.527 214 G N -0.749 108.053 108.800 0.003 0.000 2.631 214 G HA2 0.559 4.518 3.960 -0.002 0.000 0.271 214 G HA3 0.559 4.518 3.960 -0.002 0.000 0.271 214 G C -0.079 174.829 174.900 0.013 0.000 1.302 214 G CA 0.978 46.079 45.100 0.002 0.000 1.002 214 G HN 1.273 nan 8.290 nan 0.000 0.519 215 Q N -1.952 117.862 119.800 0.024 0.000 2.378 215 Q HA 0.416 4.755 4.340 -0.002 0.000 0.262 215 Q C -1.543 174.506 176.000 0.083 0.000 0.978 215 Q CA -0.764 55.066 55.803 0.046 0.000 0.918 215 Q CB 1.929 30.691 28.738 0.041 0.000 1.415 215 Q HN 1.051 nan 8.270 nan 0.000 0.409 216 V N 2.469 122.437 119.914 0.090 0.000 2.448 216 V HA 0.763 4.882 4.120 -0.002 0.000 0.295 216 V C -1.453 174.705 176.094 0.106 0.000 1.025 216 V CA -0.228 62.141 62.300 0.114 0.000 0.859 216 V CB 1.771 33.684 31.823 0.150 0.000 0.988 216 V HN 0.866 nan 8.190 nan 0.000 0.431 217 D N 5.153 125.625 120.400 0.119 0.000 2.185 217 D HA 0.534 5.173 4.640 -0.002 0.000 0.247 217 D C -0.697 175.628 176.300 0.040 0.000 1.027 217 D CA 0.100 54.156 54.000 0.094 0.000 0.861 217 D CB 2.311 43.218 40.800 0.178 0.000 1.202 217 D HN 0.715 nan 8.370 nan 0.000 0.453 218 L N 1.528 122.769 121.223 0.031 0.000 2.319 218 L HA 0.669 5.008 4.340 -0.002 0.000 0.281 218 L C -0.967 175.923 176.870 0.033 0.000 1.005 218 L CA -0.527 54.327 54.840 0.023 0.000 0.828 218 L CB 1.037 43.103 42.059 0.012 0.000 1.227 218 L HN 0.443 nan 8.230 nan 0.000 0.415 219 A N 4.381 127.233 122.820 0.054 0.000 2.304 219 A HA 0.632 4.951 4.320 -0.002 0.000 0.323 219 A C -1.809 175.881 177.584 0.176 0.000 1.195 219 A CA -0.326 51.758 52.037 0.079 0.000 0.826 219 A CB 0.924 19.996 19.000 0.120 0.000 1.184 219 A HN 0.639 nan 8.150 nan 0.000 0.496 220 Y N 2.055 122.351 120.300 -0.007 0.000 2.396 220 Y HA 0.486 5.035 4.550 -0.002 0.000 0.332 220 Y C 0.789 176.712 175.900 0.039 0.000 1.034 220 Y CA -1.253 56.855 58.100 0.013 0.000 1.057 220 Y CB 1.631 40.093 38.460 0.004 0.000 1.220 220 Y HN 0.760 nan 8.280 nan 0.000 0.440 221 R N 3.105 123.357 120.500 -0.414 0.000 2.105 221 R HA 0.028 4.367 4.340 -0.002 0.000 0.239 221 R C 0.986 176.953 176.300 -0.556 0.000 1.135 221 R CA 1.522 57.386 56.100 -0.394 0.000 0.967 221 R CB -0.724 29.428 30.300 -0.248 0.000 0.861 221 R HN 0.906 nan 8.270 nan 0.000 0.442 222 G N -0.940 107.039 108.800 -1.369 0.000 2.583 222 G HA2 -0.038 3.920 3.960 -0.002 0.000 0.275 222 G HA3 -0.038 3.920 3.960 -0.002 0.000 0.275 222 G C -0.022 174.803 174.900 -0.126 0.000 1.342 222 G CA 0.034 44.694 45.100 -0.733 0.000 1.030 222 G HN 0.209 nan 8.290 nan 0.000 0.520 223 D N -1.185 119.271 120.400 0.092 0.000 2.162 223 D HA 0.097 4.735 4.640 -0.002 0.000 0.205 223 D C 0.877 177.218 176.300 0.069 0.000 0.964 223 D CA 0.918 54.964 54.000 0.077 0.000 0.847 223 D CB 0.206 41.075 40.800 0.115 0.000 0.988 223 D HN 0.221 nan 8.370 nan 0.000 0.480 224 M N 0.527 120.254 119.600 0.211 0.000 2.470 224 M HA 0.286 4.765 4.480 -0.002 0.000 0.285 224 M C -1.156 175.262 176.300 0.197 0.000 1.213 224 M CA -0.819 54.577 55.300 0.159 0.000 0.901 224 M CB 2.586 35.236 32.600 0.083 0.000 1.718 224 M HN -0.099 nan 8.290 nan 0.000 0.469 225 I N 1.398 121.995 120.570 0.045 0.000 3.060 225 I HA 0.223 4.392 4.170 -0.002 0.000 0.285 225 I C -0.089 175.955 176.117 -0.121 0.000 1.190 225 I CA -0.611 60.586 61.300 -0.170 0.000 1.363 225 I CB 0.383 38.274 38.000 -0.181 0.000 1.396 225 I HN 0.935 nan 8.210 nan 0.000 0.607 226 L N 1.312 122.424 121.223 -0.186 0.000 3.601 226 L HA -0.162 4.176 4.340 -0.002 0.000 0.469 226 L C 0.498 177.464 176.870 0.160 0.000 1.294 226 L CA 0.216 55.030 54.840 -0.043 0.000 0.829 226 L CB -1.242 40.698 42.059 -0.198 0.000 1.628 226 L HN 0.798 nan 8.230 nan 0.000 0.868 227 R N 1.446 122.014 120.500 0.113 0.000 2.486 227 R HA 0.188 4.527 4.340 -0.002 0.000 0.303 227 R C 1.288 177.698 176.300 0.183 0.000 0.958 227 R CA 1.549 57.742 56.100 0.154 0.000 1.077 227 R CB 0.254 30.652 30.300 0.164 0.000 0.921 227 R HN 0.635 nan 8.270 nan 0.000 0.406 228 G N 3.395 112.276 108.800 0.134 0.000 2.179 228 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.220 228 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.220 228 G C -0.230 174.625 174.900 -0.074 0.000 0.990 228 G CA -0.247 44.875 45.100 0.035 0.000 0.646 228 G HN 0.508 nan 8.290 nan 0.000 0.517 229 F N 1.327 121.277 119.950 -0.001 0.000 2.497 229 F HA 0.547 5.072 4.527 -0.002 0.000 0.331 229 F C 0.734 176.493 175.800 -0.068 0.000 1.060 229 F CA -0.758 57.231 58.000 -0.019 0.000 0.989 229 F CB 0.890 39.880 39.000 -0.017 0.000 1.245 229 F HN 0.005 nan 8.300 nan 0.000 0.486 230 D N 0.754 121.168 120.400 0.024 0.000 2.583 230 D HA -0.088 4.551 4.640 -0.002 0.000 0.232 230 D C 0.856 177.158 176.300 0.002 0.000 1.128 230 D CA 0.448 54.377 54.000 -0.119 0.000 0.859 230 D CB 1.132 41.782 40.800 -0.250 0.000 1.169 230 D HN 0.520 nan 8.370 nan 0.000 0.481 231 S N 3.397 119.101 115.700 0.005 0.000 2.383 231 S HA -0.155 4.313 4.470 -0.002 0.000 0.229 231 S C 1.541 176.158 174.600 0.028 0.000 1.030 231 S CA 0.685 58.904 58.200 0.032 0.000 1.002 231 S CB 0.077 63.302 63.200 0.043 0.000 0.829 231 S HN 0.553 nan 8.310 nan 0.000 0.467 232 E N 0.854 121.072 120.200 0.030 0.000 2.072 232 E HA 0.022 4.371 4.350 -0.002 0.000 0.190 232 E C 2.062 178.669 176.600 0.011 0.000 0.982 232 E CA 0.551 56.968 56.400 0.029 0.000 0.803 232 E CB -0.383 29.347 29.700 0.050 0.000 0.755 232 E HN 0.293 nan 8.360 nan 0.000 0.453 233 L N 0.931 122.159 121.223 0.008 0.000 2.046 233 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 233 L C 2.371 179.227 176.870 -0.023 0.000 1.077 233 L CA 1.517 56.351 54.840 -0.010 0.000 0.747 233 L CB -0.467 41.598 42.059 0.011 0.000 0.896 233 L HN 0.014 nan 8.230 nan 0.000 0.432 234 R N -0.766 119.733 120.500 -0.003 0.000 2.096 234 R HA -0.205 4.134 4.340 -0.002 0.000 0.235 234 R C 2.259 178.546 176.300 -0.021 0.000 1.127 234 R CA 1.503 57.593 56.100 -0.015 0.000 0.968 234 R CB -0.280 30.032 30.300 0.020 0.000 0.861 234 R HN 0.277 nan 8.270 nan 0.000 0.440 235 K N 0.383 120.777 120.400 -0.009 0.000 2.062 235 K HA -0.196 4.123 4.320 -0.002 0.000 0.205 235 K C 2.219 178.808 176.600 -0.020 0.000 1.051 235 K CA 1.299 57.579 56.287 -0.012 0.000 0.941 235 K CB 0.122 32.620 32.500 -0.003 0.000 0.719 235 K HN -0.089 nan 8.250 nan 0.000 0.440 236 Q N 0.842 120.629 119.800 -0.021 0.000 2.079 236 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 236 Q C 1.909 177.887 176.000 -0.035 0.000 0.974 236 Q CA 1.339 57.127 55.803 -0.025 0.000 0.840 236 Q CB -0.363 28.357 28.738 -0.030 0.000 0.898 236 Q HN 0.349 nan 8.270 nan 0.000 0.430 237 L N 0.003 121.195 121.223 -0.053 0.000 2.046 237 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 237 L C 1.959 178.797 176.870 -0.054 0.000 1.077 237 L CA 2.374 57.175 54.840 -0.065 0.000 0.747 237 L CB -1.078 40.921 42.059 -0.100 0.000 0.896 237 L HN 0.239 nan 8.230 nan 0.000 0.432 238 T N -0.505 114.019 114.554 -0.050 0.000 2.720 238 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 238 T C 1.733 176.407 174.700 -0.044 0.000 1.037 238 T CA 1.590 63.662 62.100 -0.045 0.000 1.144 238 T CB -0.223 68.623 68.868 -0.037 0.000 0.864 238 T HN 0.348 nan 8.240 nan 0.000 0.444 239 E N 1.307 121.485 120.200 -0.037 0.000 2.107 239 E HA -0.047 4.301 4.350 -0.002 0.000 0.191 239 E C 2.421 178.992 176.600 -0.049 0.000 0.982 239 E CA 0.872 57.248 56.400 -0.039 0.000 0.809 239 E CB -0.280 29.406 29.700 -0.023 0.000 0.756 239 E HN 0.609 nan 8.360 nan 0.000 0.459 240 Q N 0.025 119.818 119.800 -0.012 0.000 2.167 240 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 240 Q C 2.356 178.336 176.000 -0.032 0.000 0.970 240 Q CA 0.668 56.494 55.803 0.037 0.000 0.855 240 Q CB 0.029 28.824 28.738 0.096 0.000 0.911 240 Q HN 0.279 nan 8.270 nan 0.000 0.438 241 L N -0.146 121.049 121.223 -0.046 0.000 2.109 241 L HA -0.108 4.230 4.340 -0.002 0.000 0.207 241 L C 2.453 179.272 176.870 -0.084 0.000 1.086 241 L CA 0.838 55.646 54.840 -0.052 0.000 0.760 241 L CB -0.281 41.752 42.059 -0.044 0.000 0.910 241 L HN 0.126 nan 8.230 nan 0.000 0.437 242 R N 0.109 120.553 120.500 -0.093 0.000 2.096 242 R HA -0.122 4.216 4.340 -0.002 0.000 0.235 242 R C 2.423 178.619 176.300 -0.174 0.000 1.127 242 R CA 1.292 57.329 56.100 -0.105 0.000 0.968 242 R CB -0.395 29.854 30.300 -0.087 0.000 0.861 242 R HN 0.337 nan 8.270 nan 0.000 0.440 243 A N 1.050 123.699 122.820 -0.284 0.000 1.933 243 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 243 A C 1.705 178.966 177.584 -0.538 0.000 1.175 243 A CA 1.530 53.241 52.037 -0.543 0.000 0.628 243 A CB -0.370 17.992 19.000 -1.064 0.000 0.814 243 A HN 0.241 nan 8.150 nan 0.000 0.444 244 N N -1.353 117.132 118.700 -0.358 0.000 2.362 244 N HA 0.260 4.998 4.740 -0.002 0.000 0.204 244 N C 0.884 176.341 175.510 -0.089 0.000 1.166 244 N CA 1.112 54.057 53.050 -0.175 0.000 0.831 244 N CB 0.172 38.630 38.487 -0.048 0.000 1.008 244 N HN 0.542 nan 8.380 nan 0.000 0.472 245 G N -0.312 108.428 108.800 -0.099 0.000 2.213 245 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.226 245 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.226 245 G C 0.097 174.982 174.900 -0.025 0.000 0.992 245 G CA -0.071 45.000 45.100 -0.049 0.000 0.632 245 G HN 0.279 nan 8.290 nan 0.000 0.511 246 I N 1.625 122.179 120.570 -0.026 0.000 2.496 246 I HA 0.191 4.360 4.170 -0.002 0.000 0.285 246 I C 0.356 176.466 176.117 -0.013 0.000 1.080 246 I CA -0.556 60.741 61.300 -0.005 0.000 1.404 246 I CB 0.910 38.909 38.000 -0.002 0.000 1.403 246 I HN 0.095 nan 8.210 nan 0.000 0.539 247 N N 6.873 125.577 118.700 0.006 0.000 2.521 247 N HA 0.152 4.890 4.740 -0.002 0.000 0.236 247 N C -0.874 174.633 175.510 -0.005 0.000 1.067 247 N CA -0.315 52.734 53.050 -0.001 0.000 0.939 247 N CB 0.739 39.238 38.487 0.019 0.000 1.201 247 N HN 0.294 nan 8.380 nan 0.000 0.511 248 V N 5.320 125.222 119.914 -0.020 0.000 2.405 248 V HA 0.225 4.344 4.120 -0.002 0.000 0.264 248 V C 0.616 176.693 176.094 -0.029 0.000 1.048 248 V CA -0.227 62.062 62.300 -0.018 0.000 0.966 248 V CB -0.222 31.586 31.823 -0.024 0.000 1.015 248 V HN 0.437 nan 8.190 nan 0.000 0.477 249 R N 3.149 123.631 120.500 -0.029 0.000 2.272 249 R HA 0.439 4.778 4.340 -0.002 0.000 0.323 249 R C -0.051 176.223 176.300 -0.043 0.000 1.002 249 R CA -0.354 55.702 56.100 -0.073 0.000 0.900 249 R CB 1.335 31.548 30.300 -0.145 0.000 1.151 249 R HN 0.577 nan 8.270 nan 0.000 0.507 250 T N 1.105 115.626 114.554 -0.054 0.000 2.913 250 T HA 0.123 4.472 4.350 -0.002 0.000 0.287 250 T C 0.343 175.016 174.700 -0.045 0.000 1.008 250 T CA -0.127 61.942 62.100 -0.052 0.000 1.067 250 T CB 0.276 69.068 68.868 -0.126 0.000 0.996 250 T HN 0.789 nan 8.240 nan 0.000 0.513 251 H N -0.359 118.634 119.070 -0.128 0.000 2.770 251 H HA -0.146 4.409 4.556 -0.002 0.000 0.309 251 H C -0.166 175.087 175.328 -0.126 0.000 1.206 251 H CA 0.213 56.179 56.048 -0.137 0.000 1.147 251 H CB -0.435 29.270 29.762 -0.095 0.000 1.422 251 H HN 0.342 nan 8.280 nan 0.000 0.420 252 E N 0.767 120.954 120.200 -0.022 0.000 2.272 252 E HA 0.528 4.876 4.350 -0.002 0.000 0.269 252 E C -1.136 175.485 176.600 0.036 0.000 0.877 252 E CA -0.924 55.435 56.400 -0.068 0.000 0.755 252 E CB 1.474 31.026 29.700 -0.245 0.000 1.192 252 E HN 0.323 nan 8.360 nan 0.000 0.422 253 N N 3.201 121.996 118.700 0.159 0.000 2.406 253 N HA 0.456 5.195 4.740 -0.002 0.000 0.283 253 N C -2.975 172.705 175.510 0.285 0.000 1.074 253 N CA -1.897 51.266 53.050 0.188 0.000 0.916 253 N CB 2.237 40.768 38.487 0.074 0.000 1.639 253 N HN 0.190 nan 8.380 nan 0.000 0.485 254 P HA 0.174 nan 4.420 nan 0.000 0.267 254 P C -0.509 176.785 177.300 -0.010 0.000 1.205 254 P CA -0.011 63.074 63.100 -0.026 0.000 0.765 254 P CB 0.972 32.614 31.700 -0.096 0.000 0.828 255 A N 3.778 126.573 122.820 -0.043 0.000 2.085 255 A HA 0.150 4.468 4.320 -0.002 0.000 0.208 255 A C 0.625 178.190 177.584 -0.032 0.000 1.191 255 A CA 0.958 52.988 52.037 -0.013 0.000 0.799 255 A CB -0.113 18.892 19.000 0.009 0.000 0.877 255 A HN 0.536 nan 8.150 nan 0.000 0.473 256 K N -0.820 119.536 120.400 -0.073 0.000 2.589 256 K HA 0.468 4.787 4.320 -0.002 0.000 0.265 256 K C -2.406 174.142 176.600 -0.086 0.000 0.935 256 K CA -0.493 55.762 56.287 -0.053 0.000 0.850 256 K CB 1.587 34.074 32.500 -0.021 0.000 1.372 256 K HN -0.045 nan 8.250 nan 0.000 0.420 257 V N 3.033 122.916 119.914 -0.052 0.000 2.443 257 V HA 0.422 4.540 4.120 -0.002 0.000 0.293 257 V C -0.001 176.094 176.094 0.001 0.000 1.021 257 V CA -0.426 61.845 62.300 -0.048 0.000 0.848 257 V CB 1.297 33.088 31.823 -0.055 0.000 0.998 257 V HN 0.987 nan 8.190 nan 0.000 0.424 258 T N 1.518 116.095 114.554 0.037 0.000 2.919 258 T HA 0.675 5.024 4.350 -0.002 0.000 0.282 258 T C -0.467 174.263 174.700 0.050 0.000 1.020 258 T CA -0.901 61.227 62.100 0.046 0.000 0.994 258 T CB 2.110 71.016 68.868 0.063 0.000 1.180 258 T HN 0.495 nan 8.240 nan 0.000 0.566 259 K N 0.511 120.931 120.400 0.033 0.000 2.138 259 K HA 0.429 4.747 4.320 -0.002 0.000 0.263 259 K C -0.584 176.027 176.600 0.020 0.000 0.965 259 K CA -0.722 55.581 56.287 0.027 0.000 0.868 259 K CB 0.700 33.209 32.500 0.015 0.000 1.083 259 K HN 0.511 nan 8.250 nan 0.000 0.443 260 N N 1.524 120.236 118.700 0.019 0.000 2.492 260 N HA 0.186 4.924 4.740 -0.002 0.000 0.289 260 N C 0.570 176.076 175.510 -0.007 0.000 1.133 260 N CA 0.050 53.101 53.050 0.001 0.000 0.961 260 N CB 1.653 40.144 38.487 0.007 0.000 1.186 260 N HN 0.743 nan 8.380 nan 0.000 0.493 261 A N 1.289 124.099 122.820 -0.017 0.000 1.903 261 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 261 A C 1.053 178.631 177.584 -0.011 0.000 1.191 261 A CA 2.225 54.253 52.037 -0.015 0.000 0.638 261 A CB -0.604 18.384 19.000 -0.020 0.000 0.823 261 A HN 0.800 nan 8.150 nan 0.000 0.451 262 D N -1.896 118.497 120.400 -0.012 0.000 2.338 262 D HA 0.305 4.944 4.640 -0.002 0.000 0.239 262 D C 1.127 177.423 176.300 -0.008 0.000 1.095 262 D CA 0.868 54.862 54.000 -0.010 0.000 0.888 262 D CB -0.839 39.953 40.800 -0.014 0.000 0.899 262 D HN 0.904 nan 8.370 nan 0.000 0.525 263 G N 0.039 108.837 108.800 -0.004 0.000 2.162 263 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 263 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 263 G C 0.559 175.458 174.900 -0.001 0.000 0.976 263 G CA 0.750 45.849 45.100 -0.001 0.000 0.655 263 G HN 0.778 nan 8.290 nan 0.000 0.533 264 T N -2.080 112.473 114.554 -0.001 0.000 2.824 264 T HA 0.740 5.089 4.350 -0.002 0.000 0.277 264 T C 0.225 174.940 174.700 0.024 0.000 0.975 264 T CA -0.428 61.674 62.100 0.004 0.000 0.966 264 T CB 1.697 70.562 68.868 -0.005 0.000 1.054 264 T HN 0.318 nan 8.240 nan 0.000 0.533 265 R N 0.224 120.749 120.500 0.042 0.000 2.460 265 R HA 0.490 4.829 4.340 -0.002 0.000 0.303 265 R C -0.909 175.440 176.300 0.082 0.000 0.968 265 R CA -0.679 55.456 56.100 0.058 0.000 0.889 265 R CB 0.725 31.051 30.300 0.043 0.000 1.123 265 R HN 0.844 nan 8.270 nan 0.000 0.455 266 H N 1.836 120.895 119.070 -0.017 0.000 2.488 266 H HA 0.506 5.060 4.556 -0.002 0.000 0.322 266 H C -1.007 174.290 175.328 -0.052 0.000 1.078 266 H CA -0.726 55.298 56.048 -0.040 0.000 1.260 266 H CB 1.030 30.765 29.762 -0.045 0.000 1.425 266 H HN 0.338 nan 8.280 nan 0.000 0.471 267 V N 5.277 124.841 119.914 -0.584 0.000 2.448 267 V HA 0.592 4.711 4.120 -0.002 0.000 0.295 267 V C -1.285 174.395 176.094 -0.690 0.000 1.025 267 V CA -0.683 61.299 62.300 -0.529 0.000 0.859 267 V CB 1.454 33.007 31.823 -0.449 0.000 0.988 267 V HN 0.582 nan 8.190 nan 0.000 0.431 268 V N 7.225 126.864 119.914 -0.459 0.000 2.370 268 V HA 0.489 4.608 4.120 -0.002 0.000 0.279 268 V C -0.110 175.828 176.094 -0.261 0.000 1.029 268 V CA -0.252 61.881 62.300 -0.279 0.000 0.870 268 V CB 0.897 32.673 31.823 -0.078 0.000 0.984 268 V HN 0.802 nan 8.190 nan 0.000 0.451 269 F N 2.101 122.038 119.950 -0.021 0.000 2.382 269 F HA 0.301 4.827 4.527 -0.002 0.000 0.331 269 F C 1.708 177.506 175.800 -0.004 0.000 1.121 269 F CA -0.401 57.594 58.000 -0.007 0.000 1.183 269 F CB 0.677 39.679 39.000 0.003 0.000 1.207 269 F HN 0.569 nan 8.300 nan 0.000 0.555 270 E N 0.306 120.631 120.200 0.208 0.000 2.219 270 E HA -0.222 4.127 4.350 -0.002 0.000 0.198 270 E C 2.045 178.701 176.600 0.094 0.000 0.998 270 E CA 1.596 58.060 56.400 0.107 0.000 0.818 270 E CB -0.121 29.623 29.700 0.073 0.000 0.741 270 E HN 0.667 nan 8.360 nan 0.000 0.477 271 S N -1.104 114.671 115.700 0.126 0.000 2.436 271 S HA 0.054 4.522 4.470 -0.002 0.000 0.228 271 S C 1.718 176.368 174.600 0.082 0.000 1.014 271 S CA 0.877 59.122 58.200 0.074 0.000 0.950 271 S CB 0.505 63.724 63.200 0.033 0.000 0.784 271 S HN 0.391 nan 8.310 nan 0.000 0.504 272 G N 0.644 109.521 108.800 0.128 0.000 2.284 272 G HA2 0.030 3.989 3.960 -0.002 0.000 0.201 272 G HA3 0.030 3.989 3.960 -0.002 0.000 0.201 272 G C 0.292 175.272 174.900 0.135 0.000 0.998 272 G CA -0.091 45.071 45.100 0.103 0.000 0.651 272 G HN 1.193 nan 8.290 nan 0.000 0.489 273 A N 0.243 123.174 122.820 0.185 0.000 2.466 273 A HA 0.622 4.941 4.320 -0.002 0.000 0.238 273 A C 0.280 178.053 177.584 0.315 0.000 1.074 273 A CA 0.878 53.048 52.037 0.220 0.000 0.774 273 A CB 0.236 19.341 19.000 0.175 0.000 1.015 273 A HN 0.531 nan 8.150 nan 0.000 0.498 274 E N -0.682 119.639 120.200 0.203 0.000 2.340 274 E HA 0.649 4.997 4.350 -0.002 0.000 0.273 274 E C -0.733 175.882 176.600 0.025 0.000 0.891 274 E CA -0.592 55.829 56.400 0.036 0.000 0.757 274 E CB 2.349 32.078 29.700 0.050 0.000 1.231 274 E HN 0.988 nan 8.360 nan 0.000 0.439 275 A N 2.112 124.840 122.820 -0.154 0.000 2.602 275 A HA 0.573 4.892 4.320 -0.002 0.000 0.290 275 A C -1.734 175.628 177.584 -0.370 0.000 1.114 275 A CA -0.871 51.052 52.037 -0.190 0.000 0.683 275 A CB 1.569 20.508 19.000 -0.103 0.000 1.281 275 A HN 0.549 nan 8.150 nan 0.000 0.416 276 D N -0.149 119.973 120.400 -0.464 0.000 2.350 276 D HA 0.673 5.311 4.640 -0.002 0.000 0.245 276 D C -1.537 174.368 176.300 -0.658 0.000 1.036 276 D CA 0.477 54.276 54.000 -0.335 0.000 0.848 276 D CB 1.622 42.353 40.800 -0.114 0.000 1.307 276 D HN 0.406 nan 8.370 nan 0.000 0.469 277 Y N -0.238 120.032 120.300 -0.050 0.000 2.625 277 Y HA 0.151 4.700 4.550 -0.002 0.000 0.338 277 Y C 0.888 176.737 175.900 -0.085 0.000 1.123 277 Y CA -0.889 57.169 58.100 -0.071 0.000 1.046 277 Y CB 1.509 39.918 38.460 -0.086 0.000 1.299 277 Y HN 0.119 nan 8.280 nan 0.000 0.464 278 D N 0.139 120.571 120.400 0.054 0.000 2.183 278 D HA 0.076 4.714 4.640 -0.002 0.000 0.205 278 D C -0.333 175.926 176.300 -0.068 0.000 0.962 278 D CA 1.328 55.306 54.000 -0.037 0.000 0.849 278 D CB 0.679 41.418 40.800 -0.101 0.000 0.978 278 D HN 0.101 nan 8.370 nan 0.000 0.488 279 V N 1.017 120.866 119.914 -0.108 0.000 2.686 279 V HA 0.282 4.401 4.120 -0.002 0.000 0.306 279 V C -0.561 175.426 176.094 -0.179 0.000 1.065 279 V CA -0.756 61.440 62.300 -0.174 0.000 0.894 279 V CB 3.045 34.660 31.823 -0.346 0.000 1.004 279 V HN -0.270 nan 8.190 nan 0.000 0.424 280 V N 5.704 125.525 119.914 -0.155 0.000 2.350 280 V HA 0.465 4.584 4.120 -0.002 0.000 0.285 280 V C -0.076 175.923 176.094 -0.158 0.000 1.014 280 V CA -0.304 61.879 62.300 -0.196 0.000 0.831 280 V CB 1.523 33.243 31.823 -0.170 0.000 1.000 280 V HN 0.871 nan 8.190 nan 0.000 0.433 281 M N 6.183 125.694 119.600 -0.149 0.000 2.180 281 M HA 0.567 5.045 4.480 -0.002 0.000 0.350 281 M C -1.324 174.879 176.300 -0.162 0.000 1.125 281 M CA -0.573 54.639 55.300 -0.147 0.000 1.031 281 M CB 1.132 33.671 32.600 -0.102 0.000 1.623 281 M HN 0.506 nan 8.290 nan 0.000 0.451 282 L N 5.215 126.315 121.223 -0.204 0.000 2.265 282 L HA 0.552 4.891 4.340 -0.002 0.000 0.289 282 L C 0.099 176.836 176.870 -0.222 0.000 1.033 282 L CA -0.480 54.241 54.840 -0.197 0.000 0.814 282 L CB 1.185 43.099 42.059 -0.242 0.000 1.203 282 L HN 0.854 nan 8.230 nan 0.000 0.423 283 A N 4.579 127.300 122.820 -0.165 0.000 3.253 283 A HA 0.367 4.685 4.320 -0.002 0.000 0.290 283 A C 0.908 178.427 177.584 -0.109 0.000 0.950 283 A CA -0.419 51.516 52.037 -0.170 0.000 0.986 283 A CB -0.141 18.750 19.000 -0.181 0.000 1.104 283 A HN 0.870 nan 8.150 nan 0.000 0.481 284 I N -3.344 117.178 120.570 -0.080 0.000 3.428 284 I HA 0.513 4.682 4.170 -0.002 0.000 0.286 284 I C 0.723 176.839 176.117 -0.002 0.000 1.287 284 I CA 0.536 61.828 61.300 -0.013 0.000 1.396 284 I CB 0.178 38.183 38.000 0.008 0.000 1.062 284 I HN 0.395 nan 8.210 nan 0.000 0.471 285 G N 1.162 109.943 108.800 -0.032 0.000 2.336 285 G HA2 0.364 4.323 3.960 -0.002 0.000 0.300 285 G HA3 0.364 4.323 3.960 -0.002 0.000 0.300 285 G C -1.562 173.335 174.900 -0.004 0.000 1.375 285 G CA -1.100 44.000 45.100 0.001 0.000 0.885 285 G HN 0.167 nan 8.290 nan 0.000 0.599 286 R N -0.392 120.130 120.500 0.036 0.000 2.538 286 R HA 0.608 4.947 4.340 -0.002 0.000 0.292 286 R C -0.270 176.089 176.300 0.099 0.000 1.008 286 R CA -0.819 55.318 56.100 0.062 0.000 0.896 286 R CB 2.369 32.706 30.300 0.063 0.000 1.187 286 R HN 0.800 nan 8.270 nan 0.000 0.440 287 V N 0.736 120.732 119.914 0.137 0.000 2.612 287 V HA 0.569 4.688 4.120 -0.002 0.000 0.301 287 V C -2.436 173.746 176.094 0.146 0.000 1.046 287 V CA -3.012 59.368 62.300 0.134 0.000 0.946 287 V CB 1.448 33.354 31.823 0.138 0.000 1.003 287 V HN 0.548 nan 8.190 nan 0.000 0.459 288 P HA 0.255 nan 4.420 nan 0.000 0.268 288 P C -0.584 176.770 177.300 0.091 0.000 1.204 288 P CA -0.082 63.073 63.100 0.092 0.000 0.768 288 P CB 0.350 32.087 31.700 0.061 0.000 0.842 289 R N 2.341 122.893 120.500 0.086 0.000 2.870 289 R HA 0.192 4.530 4.340 -0.002 0.000 0.254 289 R C 0.340 176.648 176.300 0.013 0.000 1.392 289 R CA 0.140 56.269 56.100 0.048 0.000 1.322 289 R CB -0.311 30.010 30.300 0.036 0.000 1.205 289 R HN 0.529 nan 8.270 nan 0.000 0.597 290 S N 0.595 116.302 115.700 0.013 0.000 2.666 290 S HA 0.010 4.479 4.470 -0.002 0.000 0.239 290 S C 0.922 175.520 174.600 -0.003 0.000 1.031 290 S CA -0.531 57.670 58.200 0.003 0.000 1.015 290 S CB 0.614 63.818 63.200 0.007 0.000 0.981 290 S HN 0.388 nan 8.310 nan 0.000 0.547 291 Q N 2.530 122.327 119.800 -0.004 0.000 2.291 291 Q HA 0.018 4.356 4.340 -0.002 0.000 0.206 291 Q C 1.629 177.620 176.000 -0.015 0.000 0.976 291 Q CA 1.777 57.576 55.803 -0.007 0.000 0.875 291 Q CB -0.555 28.181 28.738 -0.004 0.000 0.927 291 Q HN 0.829 nan 8.270 nan 0.000 0.450 292 T N -3.909 110.635 114.554 -0.016 0.000 3.182 292 T HA 0.324 4.672 4.350 -0.002 0.000 0.277 292 T C 0.944 175.642 174.700 -0.004 0.000 1.013 292 T CA -0.260 61.831 62.100 -0.015 0.000 0.900 292 T CB -0.088 68.771 68.868 -0.014 0.000 1.098 292 T HN 0.091 nan 8.240 nan 0.000 0.543 293 L N 0.352 121.572 121.223 -0.006 0.000 2.558 293 L HA 0.264 4.603 4.340 -0.002 0.000 0.225 293 L C 0.908 177.772 176.870 -0.010 0.000 1.128 293 L CA 0.091 54.928 54.840 -0.006 0.000 0.868 293 L CB -0.616 41.437 42.059 -0.010 0.000 1.006 293 L HN 0.400 nan 8.230 nan 0.000 0.454 294 Q N -0.167 119.626 119.800 -0.012 0.000 2.463 294 Q HA -0.216 4.123 4.340 -0.002 0.000 0.299 294 Q C 1.076 177.068 176.000 -0.013 0.000 1.353 294 Q CA 0.044 55.839 55.803 -0.013 0.000 0.828 294 Q CB -1.649 27.081 28.738 -0.014 0.000 1.157 294 Q HN 0.532 nan 8.270 nan 0.000 0.436 295 L N 0.428 121.643 121.223 -0.013 0.000 2.131 295 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 295 L C 2.629 179.491 176.870 -0.014 0.000 1.092 295 L CA 1.709 56.540 54.840 -0.015 0.000 0.759 295 L CB -0.599 41.451 42.059 -0.014 0.000 0.903 295 L HN 0.491 nan 8.230 nan 0.000 0.435 296 E N 1.117 121.310 120.200 -0.012 0.000 2.209 296 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 296 E C 1.576 178.170 176.600 -0.010 0.000 0.993 296 E CA 1.236 57.630 56.400 -0.010 0.000 0.819 296 E CB -0.312 29.382 29.700 -0.009 0.000 0.745 296 E HN 0.536 nan 8.360 nan 0.000 0.477 297 K N 0.507 120.901 120.400 -0.010 0.000 2.155 297 K HA 0.083 4.402 4.320 -0.002 0.000 0.203 297 K C 1.954 178.549 176.600 -0.009 0.000 1.052 297 K CA 1.091 57.373 56.287 -0.008 0.000 0.948 297 K CB 0.051 32.547 32.500 -0.007 0.000 0.728 297 K HN 0.209 nan 8.250 nan 0.000 0.448 298 A N 0.537 123.348 122.820 -0.015 0.000 2.308 298 A HA 0.287 4.606 4.320 -0.002 0.000 0.217 298 A C 1.232 178.802 177.584 -0.023 0.000 1.216 298 A CA 0.619 52.643 52.037 -0.022 0.000 0.864 298 A CB -0.052 18.929 19.000 -0.032 0.000 0.902 298 A HN 0.362 nan 8.150 nan 0.000 0.499 299 G N -0.673 108.117 108.800 -0.017 0.000 2.176 299 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.252 299 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.252 299 G C 0.123 175.010 174.900 -0.021 0.000 1.024 299 G CA 0.229 45.319 45.100 -0.017 0.000 0.755 299 G HN 0.776 nan 8.290 nan 0.000 0.507 300 V N 0.585 120.485 119.914 -0.024 0.000 2.508 300 V HA 0.305 4.424 4.120 -0.002 0.000 0.281 300 V C 0.966 177.047 176.094 -0.022 0.000 1.041 300 V CA -0.250 62.033 62.300 -0.028 0.000 1.016 300 V CB 1.646 33.451 31.823 -0.031 0.000 0.984 300 V HN 0.482 nan 8.190 nan 0.000 0.478 301 E N 3.766 123.952 120.200 -0.023 0.000 2.316 301 E HA 0.409 4.758 4.350 -0.002 0.000 0.275 301 E C -1.173 175.418 176.600 -0.015 0.000 1.029 301 E CA -0.232 56.157 56.400 -0.017 0.000 0.871 301 E CB 1.298 30.987 29.700 -0.018 0.000 1.022 301 E HN 0.490 nan 8.360 nan 0.000 0.418 302 V N 2.969 122.878 119.914 -0.009 0.000 2.914 302 V HA 0.533 4.652 4.120 -0.002 0.000 0.314 302 V C 0.167 176.260 176.094 -0.002 0.000 1.084 302 V CA -0.563 61.733 62.300 -0.006 0.000 0.963 302 V CB 1.715 33.536 31.823 -0.003 0.000 1.025 302 V HN 0.940 nan 8.190 nan 0.000 0.432 303 A N 2.528 125.348 122.820 0.001 0.000 2.292 303 A HA 0.328 4.647 4.320 -0.002 0.000 0.265 303 A C 1.307 178.896 177.584 0.009 0.000 1.133 303 A CA 0.331 52.371 52.037 0.004 0.000 0.807 303 A CB 0.073 19.077 19.000 0.006 0.000 1.102 303 A HN 0.928 nan 8.150 nan 0.000 0.502 304 K N -0.218 120.189 120.400 0.011 0.000 2.103 304 K HA -0.139 4.179 4.320 -0.002 0.000 0.204 304 K C 1.176 177.788 176.600 0.020 0.000 1.052 304 K CA 1.583 57.878 56.287 0.014 0.000 0.945 304 K CB -0.176 32.333 32.500 0.014 0.000 0.722 304 K HN 0.819 nan 8.250 nan 0.000 0.443 305 N N -0.473 118.241 118.700 0.024 0.000 2.461 305 N HA -0.001 4.738 4.740 -0.002 0.000 0.188 305 N C 0.828 176.360 175.510 0.037 0.000 1.134 305 N CA 1.057 54.127 53.050 0.034 0.000 0.878 305 N CB 0.492 39.001 38.487 0.038 0.000 0.972 305 N HN 0.317 nan 8.380 nan 0.000 0.456 306 G N -1.448 107.369 108.800 0.027 0.000 2.159 306 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.227 306 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.227 306 G C 0.190 175.104 174.900 0.023 0.000 0.986 306 G CA 0.054 45.169 45.100 0.026 0.000 0.651 306 G HN 0.784 nan 8.290 nan 0.000 0.523 307 A N 0.062 122.894 122.820 0.021 0.000 2.407 307 A HA 0.664 4.983 4.320 -0.002 0.000 0.248 307 A C 0.553 178.140 177.584 0.005 0.000 1.082 307 A CA 0.087 52.133 52.037 0.016 0.000 0.785 307 A CB 0.270 19.277 19.000 0.012 0.000 1.020 307 A HN 0.778 nan 8.150 nan 0.000 0.489 308 I N 2.826 123.396 120.570 0.001 0.000 2.291 308 I HA 0.099 4.268 4.170 -0.002 0.000 0.290 308 I C 0.069 176.176 176.117 -0.016 0.000 1.050 308 I CA -0.266 61.028 61.300 -0.009 0.000 1.245 308 I CB 0.750 38.743 38.000 -0.011 0.000 1.405 308 I HN 0.640 nan 8.210 nan 0.000 0.478 309 K N 6.146 126.535 120.400 -0.018 0.000 2.472 309 K HA 0.216 4.535 4.320 -0.002 0.000 0.280 309 K C -0.204 176.377 176.600 -0.031 0.000 1.028 309 K CA -0.012 56.262 56.287 -0.022 0.000 1.045 309 K CB 0.560 33.049 32.500 -0.019 0.000 0.902 309 K HN 0.508 nan 8.250 nan 0.000 0.478 310 V N -1.166 118.731 119.914 -0.029 0.000 3.167 310 V HA 0.464 4.583 4.120 -0.002 0.000 0.310 310 V C -0.807 175.280 176.094 -0.013 0.000 1.207 310 V CA -1.201 61.082 62.300 -0.029 0.000 1.059 310 V CB 2.016 33.830 31.823 -0.015 0.000 1.079 310 V HN 0.816 nan 8.190 nan 0.000 0.446 311 D N 0.668 121.075 120.400 0.011 0.000 2.549 311 D HA 0.661 5.299 4.640 -0.002 0.000 0.270 311 D C 1.222 177.552 176.300 0.049 0.000 1.181 311 D CA -0.088 53.938 54.000 0.044 0.000 1.070 311 D CB 1.216 42.069 40.800 0.088 0.000 1.154 311 D HN 0.874 nan 8.370 nan 0.000 0.602 312 A N -0.893 121.942 122.820 0.025 0.000 1.997 312 A HA -0.231 4.088 4.320 -0.002 0.000 0.221 312 A C 1.513 178.945 177.584 -0.254 0.000 1.172 312 A CA 1.362 53.326 52.037 -0.123 0.000 0.645 312 A CB -1.233 17.635 19.000 -0.221 0.000 0.813 312 A HN 0.610 nan 8.150 nan 0.000 0.454 313 Y N -0.545 119.821 120.300 0.111 0.000 2.461 313 Y HA 0.234 4.782 4.550 -0.002 0.000 0.277 313 Y C 1.289 177.349 175.900 0.266 0.000 1.182 313 Y CA 0.343 58.543 58.100 0.168 0.000 1.276 313 Y CB -0.024 38.534 38.460 0.163 0.000 1.087 313 Y HN 0.303 nan 8.280 nan 0.000 0.519 314 S N -0.555 115.294 115.700 0.248 0.000 3.361 314 S HA -0.251 4.218 4.470 -0.002 0.000 0.288 314 S C 0.373 175.043 174.600 0.116 0.000 1.269 314 S CA 0.798 59.130 58.200 0.222 0.000 0.976 314 S CB -1.323 62.055 63.200 0.296 0.000 1.162 314 S HN 0.562 nan 8.310 nan 0.000 0.643 315 K N 2.402 122.760 120.400 -0.071 0.000 2.174 315 K HA 0.406 4.725 4.320 -0.002 0.000 0.275 315 K C 1.064 177.476 176.600 -0.313 0.000 1.015 315 K CA 0.251 56.156 56.287 -0.636 0.000 0.933 315 K CB 0.679 32.829 32.500 -0.584 0.000 1.025 315 K HN 0.375 nan 8.250 nan 0.000 0.463 316 T N 0.193 114.549 114.554 -0.330 0.000 2.833 316 T HA 0.012 4.360 4.350 -0.002 0.000 0.312 316 T C 1.272 175.895 174.700 -0.128 0.000 1.085 316 T CA -0.081 61.921 62.100 -0.163 0.000 0.955 316 T CB 0.178 68.974 68.868 -0.121 0.000 1.353 316 T HN 0.740 nan 8.240 nan 0.000 0.544 317 N N -0.049 118.603 118.700 -0.080 0.000 2.409 317 N HA -0.067 4.671 4.740 -0.002 0.000 0.179 317 N C 0.697 176.174 175.510 -0.055 0.000 1.032 317 N CA 0.654 53.671 53.050 -0.056 0.000 0.898 317 N CB -0.912 37.553 38.487 -0.036 0.000 0.971 317 N HN 0.591 nan 8.380 nan 0.000 0.441 318 V N 0.876 120.751 119.914 -0.066 0.000 2.333 318 V HA 0.253 4.372 4.120 -0.002 0.000 0.274 318 V C -0.001 176.054 176.094 -0.065 0.000 1.028 318 V CA -0.504 61.765 62.300 -0.052 0.000 0.851 318 V CB 0.840 32.634 31.823 -0.048 0.000 1.000 318 V HN -0.167 nan 8.190 nan 0.000 0.456 319 D N 4.565 124.944 120.400 -0.035 0.000 2.332 319 D HA -0.202 4.437 4.640 -0.002 0.000 0.209 319 D C 1.474 177.832 176.300 0.097 0.000 0.988 319 D CA 2.130 56.128 54.000 -0.003 0.000 0.912 319 D CB -0.115 40.706 40.800 0.036 0.000 0.899 319 D HN 0.924 nan 8.370 nan 0.000 0.477 320 N N 0.078 118.841 118.700 0.104 0.000 2.203 320 N HA -0.010 4.728 4.740 -0.002 0.000 0.207 320 N C -0.056 175.662 175.510 0.347 0.000 1.130 320 N CA -0.085 53.139 53.050 0.291 0.000 0.861 320 N CB 0.569 39.060 38.487 0.008 0.000 1.005 320 N HN 0.137 nan 8.380 nan 0.000 0.507 321 I N 1.540 122.183 120.570 0.123 0.000 2.362 321 I HA 0.310 4.479 4.170 -0.002 0.000 0.289 321 I C -0.973 175.095 176.117 -0.081 0.000 0.994 321 I CA -0.806 60.540 61.300 0.078 0.000 1.158 321 I CB 0.825 38.812 38.000 -0.020 0.000 1.315 321 I HN -0.152 nan 8.210 nan 0.000 0.451 322 Y N 4.240 124.540 120.300 -0.001 0.000 2.528 322 Y HA 0.778 5.327 4.550 -0.001 0.000 0.335 322 Y C 0.219 176.041 175.900 -0.129 0.000 1.093 322 Y CA -0.900 57.164 58.100 -0.060 0.000 1.134 322 Y CB 2.102 40.483 38.460 -0.132 0.000 1.253 322 Y HN 0.541 nan 8.280 nan 0.000 0.478 323 A N 3.069 125.906 122.820 0.029 0.000 2.398 323 A HA 0.850 5.169 4.320 -0.002 0.000 0.301 323 A C -1.160 176.428 177.584 0.007 0.000 1.041 323 A CA -0.576 51.453 52.037 -0.012 0.000 0.711 323 A CB 0.775 19.765 19.000 -0.015 0.000 1.240 323 A HN 0.741 nan 8.150 nan 0.000 0.420 324 I N -0.858 119.704 120.570 -0.013 0.000 3.174 324 I HA 0.956 5.125 4.170 -0.002 0.000 0.313 324 I C 0.456 176.590 176.117 0.029 0.000 1.155 324 I CA -0.359 60.953 61.300 0.019 0.000 0.977 324 I CB 2.006 40.016 38.000 0.016 0.000 1.248 324 I HN 1.900 nan 8.210 nan 0.000 0.453 325 G N 2.624 111.457 108.800 0.054 0.000 2.642 325 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.231 325 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.231 325 G C -0.057 174.878 174.900 0.057 0.000 1.338 325 G CA 0.507 45.642 45.100 0.059 0.000 0.883 325 G HN 0.852 nan 8.290 nan 0.000 0.570 326 D N -0.743 119.698 120.400 0.068 0.000 2.190 326 D HA -0.075 4.564 4.640 -0.002 0.000 0.200 326 D C 2.452 178.789 176.300 0.061 0.000 0.992 326 D CA 1.404 55.448 54.000 0.074 0.000 0.854 326 D CB -0.246 40.612 40.800 0.097 0.000 0.936 326 D HN 0.538 nan 8.370 nan 0.000 0.462 327 V N 0.947 120.891 119.914 0.050 0.000 2.720 327 V HA -0.180 3.939 4.120 -0.002 0.000 0.256 327 V C 2.157 178.266 176.094 0.024 0.000 1.082 327 V CA 2.254 64.577 62.300 0.039 0.000 1.101 327 V CB -0.580 31.259 31.823 0.027 0.000 0.693 327 V HN 0.407 nan 8.190 nan 0.000 0.479 328 T N -3.395 111.169 114.554 0.017 0.000 3.100 328 T HA -0.005 4.344 4.350 -0.002 0.000 0.253 328 T C 1.007 175.701 174.700 -0.010 0.000 1.118 328 T CA 0.644 62.742 62.100 -0.002 0.000 1.058 328 T CB -0.382 68.479 68.868 -0.012 0.000 0.953 328 T HN 0.516 nan 8.240 nan 0.000 0.515 329 D N 0.902 121.309 120.400 0.011 0.000 2.697 329 D HA -0.181 4.457 4.640 -0.002 0.000 0.235 329 D C 0.745 177.035 176.300 -0.017 0.000 1.167 329 D CA 0.585 54.594 54.000 0.014 0.000 0.656 329 D CB -0.941 39.871 40.800 0.020 0.000 1.025 329 D HN 0.609 nan 8.370 nan 0.000 0.419 330 R N -0.983 119.493 120.500 -0.039 0.000 1.864 330 R HA 0.423 4.762 4.340 -0.002 0.000 0.174 330 R C 0.226 176.507 176.300 -0.031 0.000 1.773 330 R CA 0.269 56.305 56.100 -0.107 0.000 1.381 330 R CB 0.389 30.512 30.300 -0.295 0.000 1.066 330 R HN 0.033 nan 8.270 nan 0.000 0.482 331 V N 2.664 122.597 119.914 0.031 0.000 2.350 331 V HA 0.279 4.398 4.120 -0.002 0.000 0.285 331 V C -0.129 176.017 176.094 0.085 0.000 1.014 331 V CA -0.249 62.096 62.300 0.075 0.000 0.831 331 V CB 1.559 33.457 31.823 0.125 0.000 1.000 331 V HN 0.371 nan 8.190 nan 0.000 0.433 332 M N 6.391 126.043 119.600 0.087 0.000 3.422 332 M HA 0.356 4.835 4.480 -0.002 0.000 0.248 332 M C -1.245 175.124 176.300 0.116 0.000 1.433 332 M CA 0.101 55.465 55.300 0.107 0.000 1.592 332 M CB -0.195 32.481 32.600 0.126 0.000 1.078 332 M HN 0.315 nan 8.290 nan 0.000 0.578 333 L N 0.017 121.294 121.223 0.091 0.000 2.409 333 L HA 0.407 4.745 4.340 -0.002 0.000 0.262 333 L C 1.195 178.107 176.870 0.070 0.000 0.992 333 L CA -0.029 54.855 54.840 0.073 0.000 0.817 333 L CB 1.890 43.971 42.059 0.037 0.000 1.350 333 L HN 0.272 nan 8.230 nan 0.000 0.411 334 T N 2.098 116.693 114.554 0.067 0.000 2.684 334 T HA -0.085 4.263 4.350 -0.002 0.000 0.267 334 T C -1.137 173.589 174.700 0.044 0.000 1.036 334 T CA 2.023 64.157 62.100 0.057 0.000 1.148 334 T CB -0.416 68.484 68.868 0.053 0.000 0.863 334 T HN 0.497 nan 8.240 nan 0.000 0.436 335 P HA 0.008 nan 4.420 nan 0.000 0.218 335 P C 1.528 178.839 177.300 0.018 0.000 1.149 335 P CA 0.522 63.635 63.100 0.020 0.000 0.817 335 P CB -0.129 31.577 31.700 0.009 0.000 0.785 336 V N 0.059 119.988 119.914 0.026 0.000 2.427 336 V HA -0.232 3.886 4.120 -0.002 0.000 0.248 336 V C 2.424 178.554 176.094 0.060 0.000 1.051 336 V CA 2.175 64.494 62.300 0.031 0.000 1.048 336 V CB -1.668 30.197 31.823 0.070 0.000 0.666 336 V HN 0.104 nan 8.190 nan 0.000 0.456 337 A N 0.096 122.956 122.820 0.068 0.000 1.877 337 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 337 A C 2.194 179.816 177.584 0.063 0.000 1.186 337 A CA 1.845 53.925 52.037 0.071 0.000 0.620 337 A CB -0.523 18.516 19.000 0.065 0.000 0.822 337 A HN 0.472 nan 8.150 nan 0.000 0.443 338 I N 0.041 120.643 120.570 0.053 0.000 2.163 338 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 338 I C 2.557 178.709 176.117 0.057 0.000 1.085 338 I CA 1.652 62.984 61.300 0.054 0.000 1.347 338 I CB -0.523 37.501 38.000 0.040 0.000 1.044 338 I HN 0.513 nan 8.210 nan 0.000 0.408 339 N N 1.060 119.782 118.700 0.037 0.000 2.166 339 N HA -0.223 4.516 4.740 -0.002 0.000 0.186 339 N C 1.701 177.237 175.510 0.043 0.000 1.019 339 N CA 1.520 54.584 53.050 0.023 0.000 0.856 339 N CB 0.061 38.535 38.487 -0.023 0.000 0.993 339 N HN 0.453 nan 8.380 nan 0.000 0.426 340 E N -0.515 119.722 120.200 0.062 0.000 2.152 340 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 340 E C 1.942 178.624 176.600 0.136 0.000 0.983 340 E CA 0.773 57.233 56.400 0.101 0.000 0.818 340 E CB -0.212 29.565 29.700 0.130 0.000 0.758 340 E HN 0.439 nan 8.360 nan 0.000 0.467 341 G N 1.206 110.080 108.800 0.123 0.000 2.421 341 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 341 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 341 G C 1.671 176.700 174.900 0.215 0.000 1.171 341 G CA 0.793 45.992 45.100 0.165 0.000 0.775 341 G HN 0.342 nan 8.290 nan 0.000 0.543 342 A N 1.098 124.009 122.820 0.151 0.000 1.930 342 A HA 0.344 4.662 4.320 -0.002 0.000 0.217 342 A C 2.808 180.454 177.584 0.104 0.000 1.175 342 A CA 2.031 54.149 52.037 0.135 0.000 0.627 342 A CB -0.749 18.314 19.000 0.105 0.000 0.815 342 A HN 0.750 nan 8.150 nan 0.000 0.443 343 A N -0.496 122.384 122.820 0.099 0.000 1.873 343 A HA -0.144 4.174 4.320 -0.002 0.000 0.218 343 A C 2.064 179.685 177.584 0.063 0.000 1.193 343 A CA 1.819 53.903 52.037 0.079 0.000 0.629 343 A CB -0.926 18.122 19.000 0.080 0.000 0.826 343 A HN 0.870 nan 8.150 nan 0.000 0.447 344 F N 0.917 120.846 119.950 -0.035 0.000 2.091 344 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 344 F C 2.145 177.798 175.800 -0.244 0.000 1.103 344 F CA 2.205 60.104 58.000 -0.169 0.000 1.228 344 F CB -0.512 38.390 39.000 -0.163 0.000 0.984 344 F HN 0.024 nan 8.300 nan 0.000 0.477 345 V N 0.724 120.438 119.914 -0.333 0.000 2.407 345 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 345 V C 2.154 178.036 176.094 -0.354 0.000 1.055 345 V CA 2.201 64.287 62.300 -0.357 0.000 1.049 345 V CB -0.765 31.083 31.823 0.042 0.000 0.662 345 V HN 0.333 nan 8.190 nan 0.000 0.455 346 D N -0.118 120.172 120.400 -0.185 0.000 2.084 346 D HA -0.132 4.507 4.640 -0.002 0.000 0.194 346 D C 2.323 178.499 176.300 -0.207 0.000 0.990 346 D CA 1.944 55.873 54.000 -0.120 0.000 0.826 346 D CB -0.542 40.246 40.800 -0.021 0.000 0.971 346 D HN 0.359 nan 8.370 nan 0.000 0.453 347 T N 0.478 114.894 114.554 -0.232 0.000 2.635 347 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 347 T C 2.151 176.598 174.700 -0.423 0.000 1.040 347 T CA 1.114 63.070 62.100 -0.241 0.000 1.156 347 T CB -0.348 68.447 68.868 -0.123 0.000 0.863 347 T HN -0.045 nan 8.240 nan 0.000 0.430 348 V N -0.215 119.220 119.914 -0.798 0.000 2.426 348 V HA 0.069 4.188 4.120 -0.002 0.000 0.242 348 V C 1.828 177.388 176.094 -0.889 0.000 1.036 348 V CA 1.269 62.929 62.300 -1.067 0.000 1.044 348 V CB -0.384 30.264 31.823 -1.959 0.000 0.688 348 V HN 0.375 nan 8.190 nan 0.000 0.462 349 F N -0.099 119.465 119.950 -0.643 0.000 2.754 349 F HA 0.414 4.940 4.527 -0.001 0.000 0.297 349 F C 1.747 177.258 175.800 -0.482 0.000 1.122 349 F CA 0.518 58.179 58.000 -0.565 0.000 1.400 349 F CB -0.201 38.356 39.000 -0.738 0.000 1.117 349 F HN 0.135 nan 8.300 nan 0.000 0.587 350 A N -0.762 121.934 122.820 -0.208 0.000 2.551 350 A HA 0.262 4.581 4.320 -0.002 0.000 0.252 350 A C 0.701 178.262 177.584 -0.038 0.000 1.199 350 A CA -0.055 51.955 52.037 -0.045 0.000 0.972 350 A CB -0.691 18.348 19.000 0.064 0.000 1.153 350 A HN 0.319 nan 8.150 nan 0.000 0.559 351 N N -0.354 118.287 118.700 -0.098 0.000 2.693 351 N HA -0.167 4.572 4.740 -0.002 0.000 0.249 351 N C -0.004 175.473 175.510 -0.055 0.000 1.119 351 N CA 1.167 54.169 53.050 -0.081 0.000 0.717 351 N CB -0.630 37.832 38.487 -0.041 0.000 1.071 351 N HN 0.334 nan 8.380 nan 0.000 0.555 352 K N 0.755 121.124 120.400 -0.051 0.000 2.484 352 K HA 0.315 4.634 4.320 -0.002 0.000 0.226 352 K C -2.930 173.665 176.600 -0.009 0.000 1.031 352 K CA -2.021 54.257 56.287 -0.016 0.000 1.026 352 K CB 0.884 33.388 32.500 0.008 0.000 1.412 352 K HN -0.074 nan 8.250 nan 0.000 0.492 353 P HA 0.148 nan 4.420 nan 0.000 0.267 353 P C -0.703 176.724 177.300 0.213 0.000 1.205 353 P CA 0.087 63.221 63.100 0.056 0.000 0.765 353 P CB 0.573 32.235 31.700 -0.062 0.000 0.828 354 R N 2.313 122.992 120.500 0.298 0.000 2.621 354 R HA 0.752 5.091 4.340 -0.002 0.000 0.284 354 R C -1.381 174.964 176.300 0.074 0.000 0.998 354 R CA -0.928 55.281 56.100 0.182 0.000 0.895 354 R CB 2.561 32.910 30.300 0.081 0.000 1.195 354 R HN 0.424 nan 8.270 nan 0.000 0.450 355 A N 2.150 124.890 122.820 -0.133 0.000 2.319 355 A HA 0.413 4.732 4.320 -0.002 0.000 0.310 355 A C -0.358 177.131 177.584 -0.158 0.000 1.152 355 A CA -0.503 51.333 52.037 -0.335 0.000 0.783 355 A CB 1.347 19.983 19.000 -0.606 0.000 1.184 355 A HN 0.574 nan 8.150 nan 0.000 0.474 356 T N 2.125 116.607 114.554 -0.121 0.000 2.888 356 T HA 0.103 4.452 4.350 -0.002 0.000 0.301 356 T C -0.023 174.462 174.700 -0.359 0.000 1.001 356 T CA 0.661 62.626 62.100 -0.226 0.000 1.147 356 T CB 0.170 68.874 68.868 -0.273 0.000 0.931 356 T HN 0.638 nan 8.240 nan 0.000 0.541 357 D N 1.799 122.019 120.400 -0.299 0.000 2.325 357 D HA 0.077 4.715 4.640 -0.002 0.000 0.251 357 D C 0.266 176.345 176.300 -0.369 0.000 1.196 357 D CA -0.207 53.659 54.000 -0.225 0.000 0.866 357 D CB 0.489 41.211 40.800 -0.129 0.000 1.101 357 D HN 0.556 nan 8.370 nan 0.000 0.476 358 H N 1.077 120.117 119.070 -0.049 0.000 2.507 358 H HA 0.197 4.752 4.556 -0.002 0.000 0.294 358 H C 0.211 175.499 175.328 -0.066 0.000 1.064 358 H CA -0.158 55.862 56.048 -0.048 0.000 1.138 358 H CB 0.282 30.021 29.762 -0.039 0.000 1.515 358 H HN 0.253 nan 8.280 nan 0.000 0.547 359 T N -1.732 112.802 114.554 -0.034 0.000 2.925 359 T HA 0.261 4.610 4.350 -0.002 0.000 0.285 359 T C 0.312 174.942 174.700 -0.116 0.000 1.021 359 T CA -1.122 60.929 62.100 -0.081 0.000 1.042 359 T CB 1.642 70.466 68.868 -0.073 0.000 1.037 359 T HN 0.061 nan 8.240 nan 0.000 0.481 360 K N 0.040 120.338 120.400 -0.171 0.000 3.016 360 K HA -0.113 4.206 4.320 -0.002 0.000 0.262 360 K C -0.178 176.356 176.600 -0.110 0.000 1.043 360 K CA 0.289 56.485 56.287 -0.153 0.000 0.761 360 K CB -2.692 29.736 32.500 -0.121 0.000 1.230 360 K HN 0.642 nan 8.250 nan 0.000 0.485 361 V N 1.094 120.948 119.914 -0.100 0.000 2.470 361 V HA 0.276 4.394 4.120 -0.002 0.000 0.276 361 V C 1.213 177.261 176.094 -0.076 0.000 1.040 361 V CA -0.026 62.228 62.300 -0.076 0.000 1.008 361 V CB 1.150 32.939 31.823 -0.056 0.000 0.990 361 V HN 0.413 nan 8.190 nan 0.000 0.477 362 A N 5.489 128.270 122.820 -0.064 0.000 2.407 362 A HA 0.580 4.899 4.320 -0.002 0.000 0.248 362 A C 0.257 177.811 177.584 -0.051 0.000 1.082 362 A CA 0.007 52.007 52.037 -0.062 0.000 0.785 362 A CB 0.236 19.206 19.000 -0.050 0.000 1.020 362 A HN 1.350 nan 8.150 nan 0.000 0.489 363 C N -0.096 119.175 119.300 -0.048 0.000 3.171 363 C HA 0.977 5.436 4.460 -0.002 0.000 0.308 363 C C -0.038 174.920 174.990 -0.053 0.000 1.334 363 C CA -0.074 58.917 59.018 -0.045 0.000 1.473 363 C CB 0.959 28.668 27.740 -0.053 0.000 1.866 363 C HN 1.764 nan 8.230 nan 0.000 0.465 364 A N 0.906 123.654 122.820 -0.119 0.000 2.423 364 A HA 0.878 5.197 4.320 -0.002 0.000 0.304 364 A C -1.292 176.081 177.584 -0.352 0.000 1.104 364 A CA -0.550 51.324 52.037 -0.272 0.000 0.757 364 A CB 1.567 20.301 19.000 -0.443 0.000 1.313 364 A HN 1.558 nan 8.150 nan 0.000 0.423 365 V N 1.447 121.101 119.914 -0.434 0.000 2.407 365 V HA 0.307 4.425 4.120 -0.002 0.000 0.291 365 V C -0.989 174.835 176.094 -0.450 0.000 1.018 365 V CA -0.071 62.027 62.300 -0.337 0.000 0.842 365 V CB 0.918 32.541 31.823 -0.332 0.000 0.996 365 V HN 0.758 nan 8.190 nan 0.000 0.426 366 F N 3.261 123.182 119.950 -0.048 0.000 2.833 366 F HA 0.194 4.720 4.527 -0.002 0.000 0.327 366 F C 1.530 177.284 175.800 -0.076 0.000 1.184 366 F CA -0.224 57.740 58.000 -0.060 0.000 1.328 366 F CB -0.236 38.730 39.000 -0.057 0.000 1.440 366 F HN 0.542 nan 8.300 nan 0.000 0.569 367 S N 0.031 115.706 115.700 -0.042 0.000 2.641 367 S HA 0.530 4.999 4.470 -0.002 0.000 0.261 367 S C -0.087 174.494 174.600 -0.031 0.000 1.257 367 S CA -0.799 57.373 58.200 -0.047 0.000 0.983 367 S CB 1.479 64.622 63.200 -0.096 0.000 0.990 367 S HN 0.132 nan 8.310 nan 0.000 0.572 368 I N 2.720 123.274 120.570 -0.027 0.000 2.382 368 I HA 0.358 4.527 4.170 -0.002 0.000 0.285 368 I C -2.141 173.970 176.117 -0.010 0.000 1.007 368 I CA -2.076 59.217 61.300 -0.013 0.000 1.142 368 I CB 1.199 39.201 38.000 0.002 0.000 1.289 368 I HN 0.536 nan 8.210 nan 0.000 0.453 369 P HA 0.394 nan 4.420 nan 0.000 0.275 369 P C -2.842 174.408 177.300 -0.083 0.000 1.266 369 P CA -1.344 61.728 63.100 -0.047 0.000 0.793 369 P CB 0.522 32.187 31.700 -0.059 0.000 1.074 370 P HA 0.470 nan 4.420 nan 0.000 0.285 370 P C -0.791 176.381 177.300 -0.213 0.000 1.285 370 P CA -0.566 62.425 63.100 -0.181 0.000 0.854 370 P CB 1.537 33.115 31.700 -0.203 0.000 1.180 371 M N -0.088 119.354 119.600 -0.262 0.000 2.602 371 M HA 0.670 5.148 4.480 -0.002 0.000 0.312 371 M C -0.043 176.135 176.300 -0.203 0.000 1.181 371 M CA -0.403 54.769 55.300 -0.212 0.000 0.910 371 M CB 2.832 35.315 32.600 -0.195 0.000 1.723 371 M HN 0.464 nan 8.290 nan 0.000 0.459 372 G N 1.361 110.094 108.800 -0.112 0.000 2.719 372 G HA2 0.642 4.600 3.960 -0.002 0.000 0.284 372 G HA3 0.642 4.600 3.960 -0.002 0.000 0.284 372 G C -1.584 173.308 174.900 -0.013 0.000 1.488 372 G CA -0.549 44.502 45.100 -0.081 0.000 1.139 372 G HN 0.745 nan 8.290 nan 0.000 0.552 373 V N -1.205 118.723 119.914 0.022 0.000 3.040 373 V HA 0.924 5.043 4.120 -0.002 0.000 0.312 373 V C -0.639 175.402 176.094 -0.089 0.000 1.115 373 V CA -1.317 60.982 62.300 -0.001 0.000 0.998 373 V CB 1.514 33.449 31.823 0.188 0.000 1.042 373 V HN 1.213 nan 8.190 nan 0.000 0.433 374 C N 2.337 121.514 119.300 -0.204 0.000 2.931 374 C HA 0.927 5.386 4.460 -0.002 0.000 0.370 374 C C 0.413 175.267 174.990 -0.226 0.000 1.071 374 C CA 1.028 59.942 59.018 -0.173 0.000 1.266 374 C CB 0.434 28.099 27.740 -0.124 0.000 1.691 374 C HN 2.839 nan 8.230 nan 0.000 0.511 375 G N 3.901 112.590 108.800 -0.184 0.000 2.582 375 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.222 375 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.222 375 G C -1.299 173.558 174.900 -0.073 0.000 1.311 375 G CA -0.315 44.668 45.100 -0.195 0.000 0.915 375 G HN 1.030 nan 8.290 nan 0.000 0.528 376 Y N -0.079 120.268 120.300 0.078 0.000 2.304 376 Y HA 0.445 4.994 4.550 -0.002 0.000 0.327 376 Y C 1.412 177.439 175.900 0.212 0.000 1.209 376 Y CA 0.079 58.247 58.100 0.113 0.000 1.299 376 Y CB 1.195 39.709 38.460 0.090 0.000 1.249 376 Y HN 0.828 nan 8.280 nan 0.000 0.519 377 V N 0.590 120.660 119.914 0.259 0.000 2.732 377 V HA 0.127 4.246 4.120 -0.002 0.000 0.297 377 V C 1.097 177.214 176.094 0.039 0.000 1.060 377 V CA -0.594 61.719 62.300 0.022 0.000 1.038 377 V CB 1.390 33.164 31.823 -0.082 0.000 1.003 377 V HN 0.999 nan 8.190 nan 0.000 0.481 378 E N 1.349 121.549 120.200 0.001 0.000 2.233 378 E HA -0.318 4.031 4.350 -0.002 0.000 0.199 378 E C 1.361 177.803 176.600 -0.265 0.000 1.004 378 E CA 2.165 58.528 56.400 -0.063 0.000 0.819 378 E CB -0.093 29.640 29.700 0.055 0.000 0.738 378 E HN 0.887 nan 8.360 nan 0.000 0.478 379 E N 0.937 121.021 120.200 -0.194 0.000 2.150 379 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 379 E C 1.497 177.977 176.600 -0.201 0.000 0.985 379 E CA 1.414 57.676 56.400 -0.230 0.000 0.814 379 E CB 0.020 29.656 29.700 -0.106 0.000 0.752 379 E HN 0.370 nan 8.360 nan 0.000 0.466 380 D N -0.282 120.029 120.400 -0.147 0.000 2.183 380 D HA 0.029 4.667 4.640 -0.002 0.000 0.205 380 D C 1.790 177.895 176.300 -0.326 0.000 0.962 380 D CA 1.188 55.086 54.000 -0.169 0.000 0.849 380 D CB -0.264 40.511 40.800 -0.042 0.000 0.978 380 D HN 0.174 nan 8.370 nan 0.000 0.488 381 A N 1.054 123.681 122.820 -0.323 0.000 1.933 381 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 381 A C 2.240 179.701 177.584 -0.203 0.000 1.175 381 A CA 1.861 53.715 52.037 -0.306 0.000 0.628 381 A CB -0.604 18.354 19.000 -0.070 0.000 0.814 381 A HN 0.211 nan 8.150 nan 0.000 0.444 382 A N -0.193 122.481 122.820 -0.243 0.000 2.067 382 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 382 A C 1.995 179.481 177.584 -0.164 0.000 1.158 382 A CA 1.613 53.528 52.037 -0.204 0.000 0.661 382 A CB -0.330 18.398 19.000 -0.454 0.000 0.801 382 A HN 0.581 nan 8.150 nan 0.000 0.452 383 K N -0.256 120.013 120.400 -0.218 0.000 2.243 383 K HA -0.006 4.313 4.320 -0.002 0.000 0.201 383 K C 1.440 177.886 176.600 -0.257 0.000 1.051 383 K CA 1.149 57.324 56.287 -0.188 0.000 0.970 383 K CB 0.026 32.421 32.500 -0.175 0.000 0.755 383 K HN 0.443 nan 8.250 nan 0.000 0.465 384 K N -0.429 119.706 120.400 -0.442 0.000 2.352 384 K HA 0.092 4.410 4.320 -0.002 0.000 0.194 384 K C -0.264 175.823 176.600 -0.855 0.000 1.038 384 K CA 0.402 56.256 56.287 -0.721 0.000 1.023 384 K CB 0.452 32.293 32.500 -1.099 0.000 0.840 384 K HN -0.018 nan 8.250 nan 0.000 0.519 385 Y N 0.314 120.578 120.300 -0.059 0.000 2.545 385 Y HA 0.190 4.739 4.550 -0.002 0.000 0.348 385 Y C 0.698 176.611 175.900 0.021 0.000 1.002 385 Y CA -1.536 56.556 58.100 -0.013 0.000 1.039 385 Y CB 1.329 39.786 38.460 -0.004 0.000 1.271 385 Y HN -0.184 nan 8.280 nan 0.000 0.467 386 D N 0.502 121.022 120.400 0.201 0.000 2.149 386 D HA -0.090 4.548 4.640 -0.002 0.000 0.201 386 D C -0.034 176.368 176.300 0.170 0.000 0.972 386 D CA 1.337 55.421 54.000 0.140 0.000 0.835 386 D CB 0.407 41.268 40.800 0.102 0.000 0.966 386 D HN 0.695 nan 8.370 nan 0.000 0.476 387 Q N 0.601 120.525 119.800 0.206 0.000 2.290 387 Q HA 0.486 4.824 4.340 -0.002 0.000 0.269 387 Q C -1.006 175.172 176.000 0.297 0.000 1.016 387 Q CA -0.751 55.200 55.803 0.246 0.000 0.754 387 Q CB 2.252 31.123 28.738 0.222 0.000 1.247 387 Q HN -0.139 nan 8.270 nan 0.000 0.451 388 V N -0.424 119.681 119.914 0.319 0.000 2.540 388 V HA 0.956 5.075 4.120 -0.002 0.000 0.302 388 V C -0.242 175.977 176.094 0.208 0.000 1.035 388 V CA -0.802 61.659 62.300 0.269 0.000 0.873 388 V CB 1.167 33.138 31.823 0.246 0.000 0.992 388 V HN 0.887 nan 8.190 nan 0.000 0.428 389 A N 3.933 126.789 122.820 0.060 0.000 2.301 389 A HA 0.849 5.167 4.320 -0.002 0.000 0.312 389 A C -0.448 176.979 177.584 -0.262 0.000 1.182 389 A CA -0.643 51.195 52.037 -0.331 0.000 0.826 389 A CB 1.440 20.235 19.000 -0.341 0.000 1.134 389 A HN 1.144 nan 8.150 nan 0.000 0.501 390 V N 3.476 123.018 119.914 -0.620 0.000 2.378 390 V HA 0.345 4.464 4.120 -0.002 0.000 0.288 390 V C -1.272 174.536 176.094 -0.476 0.000 1.016 390 V CA -0.331 61.694 62.300 -0.459 0.000 0.840 390 V CB 0.658 31.972 31.823 -0.849 0.000 0.994 390 V HN 0.761 nan 8.190 nan 0.000 0.431 391 Y N 2.757 122.922 120.300 -0.224 0.000 2.361 391 Y HA 0.703 5.252 4.550 -0.002 0.000 0.332 391 Y C 0.322 176.204 175.900 -0.030 0.000 1.101 391 Y CA -0.948 57.080 58.100 -0.122 0.000 1.137 391 Y CB 1.560 39.993 38.460 -0.045 0.000 1.207 391 Y HN 0.660 nan 8.280 nan 0.000 0.463 392 E N 0.952 121.241 120.200 0.148 0.000 2.366 392 E HA 0.650 4.999 4.350 -0.002 0.000 0.278 392 E C -1.696 175.005 176.600 0.169 0.000 0.923 392 E CA -0.582 55.910 56.400 0.154 0.000 0.761 392 E CB 1.869 31.648 29.700 0.132 0.000 1.231 392 E HN 0.509 nan 8.360 nan 0.000 0.443 393 S N 1.801 117.620 115.700 0.199 0.000 2.543 393 S HA 0.602 5.071 4.470 -0.002 0.000 0.271 393 S C -1.880 172.895 174.600 0.292 0.000 1.148 393 S CA -0.334 58.010 58.200 0.241 0.000 0.914 393 S CB 1.323 64.683 63.200 0.266 0.000 1.096 393 S HN 0.600 nan 8.310 nan 0.000 0.471 394 S N 3.131 119.009 115.700 0.296 0.000 2.546 394 S HA 0.894 5.363 4.470 -0.002 0.000 0.272 394 S C -1.095 173.682 174.600 0.294 0.000 1.140 394 S CA -0.816 57.516 58.200 0.220 0.000 0.920 394 S CB 1.038 64.290 63.200 0.086 0.000 1.083 394 S HN 1.200 nan 8.310 nan 0.000 0.476 395 F N -1.644 118.392 119.950 0.143 0.000 2.641 395 F HA 0.741 5.267 4.527 -0.002 0.000 0.308 395 F C -0.705 175.168 175.800 0.123 0.000 1.105 395 F CA -1.005 57.062 58.000 0.111 0.000 0.964 395 F CB 0.898 39.955 39.000 0.094 0.000 1.294 395 F HN 0.417 nan 8.300 nan 0.000 0.442 396 T N 3.725 118.339 114.554 0.100 0.000 2.729 396 T HA 0.417 4.765 4.350 -0.002 0.000 0.296 396 T C -2.491 172.316 174.700 0.178 0.000 0.928 396 T CA -0.872 61.260 62.100 0.052 0.000 1.045 396 T CB 0.623 69.538 68.868 0.078 0.000 0.902 396 T HN 0.337 nan 8.240 nan 0.000 0.500 397 P HA 0.101 nan 4.420 nan 0.000 0.269 397 P C 0.976 178.363 177.300 0.146 0.000 1.215 397 P CA -0.581 62.671 63.100 0.254 0.000 0.780 397 P CB 0.548 32.350 31.700 0.171 0.000 0.898 398 L N 3.315 124.605 121.223 0.112 0.000 2.012 398 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 398 L C 2.248 179.144 176.870 0.043 0.000 1.073 398 L CA 1.990 56.870 54.840 0.067 0.000 0.748 398 L CB -1.251 40.837 42.059 0.048 0.000 0.891 398 L HN 0.485 nan 8.230 nan 0.000 0.431 399 M N -2.026 117.586 119.600 0.021 0.000 2.192 399 M HA -0.264 4.215 4.480 -0.002 0.000 0.259 399 M C 1.652 177.937 176.300 -0.024 0.000 1.071 399 M CA 2.027 57.375 55.300 0.080 0.000 1.082 399 M CB -0.970 31.585 32.600 -0.074 0.000 1.373 399 M HN 0.236 nan 8.290 nan 0.000 0.408 400 H N 0.625 119.760 119.070 0.107 0.000 2.556 400 H HA 0.146 4.700 4.556 -0.002 0.000 0.268 400 H C 1.103 176.441 175.328 0.016 0.000 0.996 400 H CA 0.599 56.673 56.048 0.043 0.000 1.157 400 H CB -0.405 29.337 29.762 -0.033 0.000 1.355 400 H HN 0.594 nan 8.280 nan 0.000 0.597 401 N N 0.102 118.854 118.700 0.087 0.000 2.368 401 N HA 0.017 4.756 4.740 -0.002 0.000 0.176 401 N C 1.907 177.405 175.510 -0.019 0.000 1.021 401 N CA 0.270 53.344 53.050 0.040 0.000 0.888 401 N CB 0.515 39.019 38.487 0.028 0.000 0.995 401 N HN 0.348 nan 8.380 nan 0.000 0.437 402 I N 0.338 120.859 120.570 -0.083 0.000 2.364 402 I HA -0.142 4.027 4.170 -0.002 0.000 0.241 402 I C 2.311 178.314 176.117 -0.191 0.000 1.082 402 I CA 0.647 61.784 61.300 -0.271 0.000 1.401 402 I CB -0.419 37.204 38.000 -0.627 0.000 1.126 402 I HN 0.048 nan 8.210 nan 0.000 0.429 403 S N 1.019 116.741 115.700 0.036 0.000 2.441 403 S HA -0.171 4.298 4.470 -0.002 0.000 0.242 403 S C 1.876 176.576 174.600 0.167 0.000 1.018 403 S CA 1.450 59.817 58.200 0.279 0.000 0.988 403 S CB -0.630 62.856 63.200 0.477 0.000 0.778 403 S HN 0.744 nan 8.310 nan 0.000 0.498 404 G N -0.155 108.711 108.800 0.109 0.000 2.225 404 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.254 404 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.254 404 G C 0.429 175.376 174.900 0.079 0.000 0.988 404 G CA 0.307 45.458 45.100 0.084 0.000 0.625 404 G HN 0.821 nan 8.290 nan 0.000 0.527 405 S N 1.270 116.993 115.700 0.038 0.000 4.120 405 S HA 0.403 4.871 4.470 -0.002 0.000 0.196 405 S C 1.403 175.757 174.600 -0.410 0.000 1.447 405 S CA 0.690 58.741 58.200 -0.248 0.000 0.939 405 S CB 0.684 63.590 63.200 -0.490 0.000 1.496 405 S HN 0.438 nan 8.310 nan 0.000 0.460 406 T N 1.265 115.754 114.554 -0.108 0.000 2.929 406 T HA -0.145 4.204 4.350 -0.002 0.000 0.271 406 T C 1.442 176.106 174.700 -0.061 0.000 1.085 406 T CA 1.317 63.399 62.100 -0.031 0.000 1.125 406 T CB -0.303 68.602 68.868 0.062 0.000 0.874 406 T HN 0.856 nan 8.240 nan 0.000 0.494 407 Y N 0.448 120.722 120.300 -0.044 0.000 2.544 407 Y HA 0.374 4.923 4.550 -0.002 0.000 0.286 407 Y C 0.697 176.544 175.900 -0.087 0.000 1.141 407 Y CA -0.338 57.730 58.100 -0.054 0.000 1.299 407 Y CB -0.431 37.998 38.460 -0.052 0.000 1.030 407 Y HN -0.048 nan 8.280 nan 0.000 0.543 408 K N 2.996 123.036 120.400 -0.600 0.000 2.111 408 K HA 0.138 4.456 4.320 -0.002 0.000 0.249 408 K C -0.409 176.069 176.600 -0.203 0.000 1.157 408 K CA 0.120 56.143 56.287 -0.441 0.000 1.048 408 K CB 0.222 32.274 32.500 -0.748 0.000 1.498 408 K HN 0.291 nan 8.250 nan 0.000 0.344 409 K N 1.697 122.023 120.400 -0.125 0.000 2.185 409 K HA 0.198 4.516 4.320 -0.002 0.000 0.271 409 K C -0.515 175.981 176.600 -0.172 0.000 1.013 409 K CA -0.537 55.669 56.287 -0.135 0.000 0.943 409 K CB 0.682 33.130 32.500 -0.088 0.000 0.998 409 K HN 0.227 nan 8.250 nan 0.000 0.468 410 F N 3.326 122.966 119.950 -0.517 0.000 2.410 410 F HA 0.333 4.858 4.527 -0.002 0.000 0.349 410 F C -0.261 175.308 175.800 -0.385 0.000 1.117 410 F CA -0.525 57.171 58.000 -0.507 0.000 1.104 410 F CB 0.920 39.432 39.000 -0.815 0.000 1.122 410 F HN 0.356 nan 8.300 nan 0.000 0.483 411 M N 7.102 126.501 119.600 -0.335 0.000 2.259 411 M HA 0.607 5.086 4.480 -0.002 0.000 0.304 411 M C -2.013 174.243 176.300 -0.074 0.000 1.019 411 M CA -0.614 54.627 55.300 -0.098 0.000 0.922 411 M CB 1.403 33.950 32.600 -0.088 0.000 1.600 411 M HN 0.321 nan 8.290 nan 0.000 0.433 412 V N 5.445 125.449 119.914 0.151 0.000 2.444 412 V HA 0.621 4.740 4.120 -0.002 0.000 0.294 412 V C -0.654 175.550 176.094 0.184 0.000 1.022 412 V CA -0.691 61.722 62.300 0.188 0.000 0.850 412 V CB 1.686 33.698 31.823 0.316 0.000 0.992 412 V HN 0.844 nan 8.190 nan 0.000 0.426 413 R N 5.336 125.944 120.500 0.181 0.000 2.513 413 R HA 0.744 5.082 4.340 -0.002 0.000 0.301 413 R C -1.402 175.037 176.300 0.232 0.000 0.968 413 R CA -0.642 55.578 56.100 0.201 0.000 0.872 413 R CB 2.542 32.955 30.300 0.188 0.000 1.177 413 R HN 0.582 nan 8.270 nan 0.000 0.444 414 I N 2.978 123.668 120.570 0.200 0.000 2.465 414 I HA 0.336 4.505 4.170 -0.002 0.000 0.291 414 I C -0.227 175.984 176.117 0.156 0.000 1.014 414 I CA -1.278 60.102 61.300 0.134 0.000 1.093 414 I CB 2.321 40.320 38.000 -0.002 0.000 1.267 414 I HN 0.332 nan 8.210 nan 0.000 0.431 415 V N 4.221 124.219 119.914 0.141 0.000 2.495 415 V HA 0.814 4.933 4.120 -0.002 0.000 0.298 415 V C -0.151 175.993 176.094 0.085 0.000 1.031 415 V CA 0.069 62.453 62.300 0.140 0.000 0.871 415 V CB 1.718 33.642 31.823 0.167 0.000 0.988 415 V HN 0.886 nan 8.190 nan 0.000 0.432 416 T N 1.936 116.548 114.554 0.096 0.000 2.926 416 T HA 0.464 4.813 4.350 -0.002 0.000 0.289 416 T C -0.301 174.431 174.700 0.055 0.000 1.054 416 T CA -0.677 61.448 62.100 0.043 0.000 1.015 416 T CB 1.548 70.454 68.868 0.063 0.000 1.167 416 T HN 0.954 nan 8.240 nan 0.000 0.526 417 N N -0.129 118.545 118.700 -0.044 0.000 2.420 417 N HA 0.087 4.826 4.740 -0.002 0.000 0.249 417 N C 0.453 175.993 175.510 0.049 0.000 1.033 417 N CA -0.429 52.540 53.050 -0.135 0.000 0.944 417 N CB 0.474 38.709 38.487 -0.420 0.000 1.113 417 N HN 0.717 nan 8.380 nan 0.000 0.502 418 H N 3.869 122.961 119.070 0.038 0.000 2.521 418 H HA 0.023 4.578 4.556 -0.002 0.000 0.286 418 H C 1.771 177.130 175.328 0.051 0.000 1.034 418 H CA 1.507 57.615 56.048 0.100 0.000 1.278 418 H CB 0.171 30.052 29.762 0.200 0.000 1.386 418 H HN 0.760 nan 8.280 nan 0.000 0.567 419 A N 0.454 123.268 122.820 -0.011 0.000 1.877 419 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 419 A C 1.830 179.357 177.584 -0.096 0.000 1.186 419 A CA 2.025 54.017 52.037 -0.076 0.000 0.620 419 A CB -0.107 18.866 19.000 -0.045 0.000 0.822 419 A HN 0.666 nan 8.150 nan 0.000 0.443 420 D N -4.302 116.051 120.400 -0.077 0.000 2.514 420 D HA 0.276 4.915 4.640 -0.002 0.000 0.225 420 D C 0.978 177.245 176.300 -0.054 0.000 1.159 420 D CA 0.963 54.922 54.000 -0.068 0.000 0.823 420 D CB -0.371 40.389 40.800 -0.067 0.000 1.097 420 D HN 1.012 nan 8.370 nan 0.000 0.519 421 G N 1.199 109.982 108.800 -0.028 0.000 2.132 421 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.228 421 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.228 421 G C -0.155 174.679 174.900 -0.109 0.000 1.000 421 G CA 0.130 45.220 45.100 -0.017 0.000 0.693 421 G HN 0.491 nan 8.290 nan 0.000 0.515 422 E N 0.308 120.438 120.200 -0.116 0.000 2.344 422 E HA 0.354 4.702 4.350 -0.002 0.000 0.270 422 E C 0.633 177.140 176.600 -0.155 0.000 1.021 422 E CA -0.445 55.871 56.400 -0.141 0.000 0.887 422 E CB 0.734 30.359 29.700 -0.125 0.000 0.997 422 E HN 0.137 nan 8.360 nan 0.000 0.429 423 V N 7.116 126.901 119.914 -0.215 0.000 2.470 423 V HA -0.026 4.093 4.120 -0.002 0.000 0.276 423 V C 1.252 177.300 176.094 -0.077 0.000 1.040 423 V CA 0.292 62.457 62.300 -0.225 0.000 1.008 423 V CB 0.744 32.338 31.823 -0.382 0.000 0.990 423 V HN 0.751 nan 8.190 nan 0.000 0.477 424 L N 3.985 125.215 121.223 0.010 0.000 2.354 424 L HA 0.448 4.787 4.340 -0.002 0.000 0.212 424 L C 1.070 178.039 176.870 0.166 0.000 1.091 424 L CA 0.770 55.709 54.840 0.166 0.000 0.828 424 L CB 0.179 42.407 42.059 0.282 0.000 0.973 424 L HN 0.797 nan 8.230 nan 0.000 0.461 425 G N -0.564 108.287 108.800 0.086 0.000 2.755 425 G HA2 0.516 4.475 3.960 -0.002 0.000 0.297 425 G HA3 0.516 4.475 3.960 -0.002 0.000 0.297 425 G C -1.920 172.879 174.900 -0.168 0.000 1.441 425 G CA -0.295 44.789 45.100 -0.026 0.000 0.964 425 G HN -0.286 nan 8.290 nan 0.000 0.540 426 V N 3.109 122.776 119.914 -0.411 0.000 2.531 426 V HA 0.605 4.723 4.120 -0.002 0.000 0.301 426 V C -0.918 174.876 176.094 -0.500 0.000 1.034 426 V CA -0.838 61.315 62.300 -0.245 0.000 0.865 426 V CB 1.751 33.563 31.823 -0.019 0.000 0.995 426 V HN 0.801 nan 8.190 nan 0.000 0.424 427 H N 5.635 124.743 119.070 0.065 0.000 2.744 427 H HA 0.635 5.190 4.556 -0.002 0.000 0.339 427 H C -0.958 174.374 175.328 0.007 0.000 1.004 427 H CA -0.555 55.519 56.048 0.043 0.000 1.257 427 H CB 1.989 31.787 29.762 0.059 0.000 1.552 427 H HN 0.502 nan 8.280 nan 0.000 0.522 428 M N 3.153 122.772 119.600 0.032 0.000 2.530 428 M HA 0.321 4.799 4.480 -0.002 0.000 0.307 428 M C -1.115 175.037 176.300 -0.246 0.000 1.161 428 M CA -1.157 54.059 55.300 -0.140 0.000 0.903 428 M CB 3.180 35.688 32.600 -0.155 0.000 1.711 428 M HN 0.239 nan 8.290 nan 0.000 0.451 429 L N 2.038 123.000 121.223 -0.434 0.000 2.343 429 L HA 0.983 5.321 4.340 -0.002 0.000 0.278 429 L C -0.475 176.015 176.870 -0.633 0.000 0.996 429 L CA 0.421 55.029 54.840 -0.387 0.000 0.831 429 L CB 1.520 43.428 42.059 -0.251 0.000 1.232 429 L HN 0.873 nan 8.230 nan 0.000 0.413 430 G N 2.993 111.542 108.800 -0.417 0.000 2.350 430 G HA2 0.076 4.035 3.960 -0.002 0.000 0.304 430 G HA3 0.076 4.035 3.960 -0.002 0.000 0.304 430 G C -1.744 173.196 174.900 0.068 0.000 1.421 430 G CA -1.012 43.961 45.100 -0.211 0.000 0.934 430 G HN 0.531 nan 8.290 nan 0.000 0.632 431 D N 0.220 120.740 120.400 0.201 0.000 2.493 431 D HA 0.370 5.009 4.640 -0.002 0.000 0.240 431 D C 1.126 177.560 176.300 0.223 0.000 1.142 431 D CA 1.799 55.896 54.000 0.162 0.000 0.872 431 D CB 1.068 41.945 40.800 0.129 0.000 1.173 431 D HN 0.741 nan 8.370 nan 0.000 0.467 432 S N 0.004 115.781 115.700 0.127 0.000 2.596 432 S HA -0.274 4.195 4.470 -0.002 0.000 0.260 432 S C 1.745 176.421 174.600 0.126 0.000 1.282 432 S CA 1.281 59.550 58.200 0.115 0.000 1.357 432 S CB -1.216 62.044 63.200 0.100 0.000 1.674 432 S HN 0.670 nan 8.310 nan 0.000 0.641 433 S N 1.549 117.329 115.700 0.134 0.000 2.400 433 S HA -0.048 4.421 4.470 -0.002 0.000 0.232 433 S C -0.615 173.975 174.600 -0.017 0.000 1.025 433 S CA 1.505 59.745 58.200 0.066 0.000 0.993 433 S CB -1.418 61.744 63.200 -0.064 0.000 0.808 433 S HN 0.485 nan 8.310 nan 0.000 0.478 434 P HA -0.037 nan 4.420 nan 0.000 0.216 434 P C 1.581 178.882 177.300 0.001 0.000 1.150 434 P CA 1.178 64.225 63.100 -0.087 0.000 0.837 434 P CB -0.038 31.580 31.700 -0.135 0.000 0.786 435 E N -0.678 119.540 120.200 0.030 0.000 2.076 435 E HA -0.055 4.294 4.350 -0.002 0.000 0.190 435 E C 2.152 178.761 176.600 0.015 0.000 0.979 435 E CA 0.892 57.310 56.400 0.031 0.000 0.807 435 E CB -0.735 28.987 29.700 0.036 0.000 0.761 435 E HN 0.311 nan 8.360 nan 0.000 0.454 436 I N 0.835 121.422 120.570 0.027 0.000 2.179 436 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 436 I C 2.459 178.574 176.117 -0.003 0.000 1.088 436 I CA 0.605 61.917 61.300 0.021 0.000 1.357 436 I CB -0.211 37.835 38.000 0.076 0.000 1.051 436 I HN 0.034 nan 8.210 nan 0.000 0.409 437 I N 0.942 121.510 120.570 -0.002 0.000 2.423 437 I HA -0.310 3.859 4.170 -0.002 0.000 0.254 437 I C 2.450 178.550 176.117 -0.029 0.000 1.151 437 I CA 1.537 62.824 61.300 -0.022 0.000 1.421 437 I CB -0.429 37.552 38.000 -0.032 0.000 1.079 437 I HN 0.240 nan 8.210 nan 0.000 0.431 438 Q N 0.114 119.901 119.800 -0.021 0.000 2.020 438 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 438 Q C 2.284 178.266 176.000 -0.030 0.000 0.982 438 Q CA 2.572 58.362 55.803 -0.021 0.000 0.838 438 Q CB -0.432 28.300 28.738 -0.011 0.000 0.899 438 Q HN 0.496 nan 8.270 nan 0.000 0.423 439 S N -0.874 114.803 115.700 -0.038 0.000 2.406 439 S HA -0.060 4.409 4.470 -0.002 0.000 0.228 439 S C 1.901 176.464 174.600 -0.063 0.000 1.020 439 S CA 0.905 59.075 58.200 -0.050 0.000 0.965 439 S CB -0.196 62.968 63.200 -0.061 0.000 0.798 439 S HN 0.240 nan 8.310 nan 0.000 0.488 440 V N 2.103 121.976 119.914 -0.069 0.000 2.407 440 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 440 V C 2.650 178.734 176.094 -0.018 0.000 1.055 440 V CA 1.637 63.899 62.300 -0.065 0.000 1.049 440 V CB -1.134 30.661 31.823 -0.048 0.000 0.662 440 V HN 0.542 nan 8.190 nan 0.000 0.455 441 A N 0.082 122.885 122.820 -0.029 0.000 1.908 441 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 441 A C 2.136 179.707 177.584 -0.022 0.000 1.181 441 A CA 2.018 54.037 52.037 -0.030 0.000 0.627 441 A CB -0.561 18.416 19.000 -0.039 0.000 0.818 441 A HN 0.542 nan 8.150 nan 0.000 0.445 442 I N -0.524 120.032 120.570 -0.023 0.000 2.286 442 I HA -0.335 3.833 4.170 -0.002 0.000 0.248 442 I C 2.475 178.589 176.117 -0.005 0.000 1.115 442 I CA 1.154 62.443 61.300 -0.019 0.000 1.392 442 I CB -0.680 37.305 38.000 -0.024 0.000 1.065 442 I HN 0.387 nan 8.210 nan 0.000 0.418 443 C N 0.760 120.066 119.300 0.009 0.000 2.432 443 C HA -0.118 4.340 4.460 -0.002 0.000 0.277 443 C C 2.757 177.782 174.990 0.059 0.000 1.249 443 C CA 0.415 59.465 59.018 0.054 0.000 1.725 443 C CB -0.976 26.848 27.740 0.140 0.000 2.028 443 C HN 0.453 nan 8.230 nan 0.000 0.477 444 L N 0.963 122.218 121.223 0.053 0.000 2.042 444 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 444 L C 2.628 179.495 176.870 -0.006 0.000 1.076 444 L CA 1.674 56.525 54.840 0.020 0.000 0.749 444 L CB -0.969 41.088 42.059 -0.003 0.000 0.893 444 L HN 0.335 nan 8.230 nan 0.000 0.432 445 K N 1.031 121.423 120.400 -0.012 0.000 2.001 445 K HA -0.188 4.131 4.320 -0.002 0.000 0.214 445 K C 1.986 178.580 176.600 -0.012 0.000 1.050 445 K CA 1.813 58.088 56.287 -0.020 0.000 0.934 445 K CB -0.302 32.186 32.500 -0.021 0.000 0.718 445 K HN 0.146 nan 8.250 nan 0.000 0.443 446 M N -0.908 118.689 119.600 -0.004 0.000 2.700 446 M HA 0.047 4.526 4.480 -0.002 0.000 0.249 446 M C 0.916 177.213 176.300 -0.004 0.000 1.082 446 M CA 1.124 56.423 55.300 -0.003 0.000 1.077 446 M CB -0.021 32.580 32.600 0.002 0.000 1.477 446 M HN 0.536 nan 8.290 nan 0.000 0.529 447 G N 0.667 109.462 108.800 -0.007 0.000 2.132 447 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.234 447 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.234 447 G C 0.235 175.115 174.900 -0.033 0.000 0.989 447 G CA -0.067 45.022 45.100 -0.019 0.000 0.676 447 G HN 0.775 nan 8.290 nan 0.000 0.522 448 A N -0.322 122.491 122.820 -0.012 0.000 2.624 448 A HA 0.400 4.719 4.320 -0.002 0.000 0.231 448 A C 0.780 178.268 177.584 -0.160 0.000 1.034 448 A CA 1.335 53.357 52.037 -0.024 0.000 0.754 448 A CB 0.217 19.302 19.000 0.142 0.000 0.953 448 A HN 0.598 nan 8.150 nan 0.000 0.509 449 K N 1.141 121.420 120.400 -0.201 0.000 2.185 449 K HA 0.408 4.726 4.320 -0.002 0.000 0.240 449 K C 0.936 177.248 176.600 -0.481 0.000 0.983 449 K CA -0.834 55.283 56.287 -0.283 0.000 0.873 449 K CB 1.449 33.837 32.500 -0.187 0.000 1.118 449 K HN 0.550 nan 8.250 nan 0.000 0.441 450 I N 1.658 121.914 120.570 -0.524 0.000 2.335 450 I HA -0.294 3.875 4.170 -0.002 0.000 0.251 450 I C 2.038 177.692 176.117 -0.772 0.000 1.129 450 I CA 1.768 62.670 61.300 -0.664 0.000 1.402 450 I CB -0.162 37.519 38.000 -0.532 0.000 1.069 450 I HN 0.746 nan 8.210 nan 0.000 0.424 451 S N -0.474 114.804 115.700 -0.704 0.000 2.382 451 S HA -0.203 4.266 4.470 -0.002 0.000 0.228 451 S C 1.835 176.025 174.600 -0.683 0.000 1.027 451 S CA 1.327 58.908 58.200 -1.031 0.000 0.991 451 S CB -0.757 62.226 63.200 -0.362 0.000 0.823 451 S HN 0.486 nan 8.310 nan 0.000 0.469 452 D N 0.816 121.021 120.400 -0.325 0.000 2.144 452 D HA -0.025 4.613 4.640 -0.002 0.000 0.199 452 D C 1.512 177.844 176.300 0.052 0.000 0.984 452 D CA 0.927 54.872 54.000 -0.091 0.000 0.834 452 D CB -0.307 40.497 40.800 0.006 0.000 0.955 452 D HN 0.366 nan 8.370 nan 0.000 0.465 453 F N 0.985 120.765 119.950 -0.282 0.000 2.039 453 F HA -0.160 4.366 4.527 -0.002 0.000 0.294 453 F C 2.359 178.091 175.800 -0.114 0.000 1.130 453 F CA 0.625 58.517 58.000 -0.179 0.000 1.189 453 F CB -1.581 37.318 39.000 -0.168 0.000 0.983 453 F HN 0.068 nan 8.300 nan 0.000 0.471 454 Y N -0.854 119.547 120.300 0.169 0.000 2.616 454 Y HA 0.080 4.629 4.550 -0.002 0.000 0.296 454 Y C 1.300 177.229 175.900 0.048 0.000 1.154 454 Y CA 0.230 58.378 58.100 0.080 0.000 1.325 454 Y CB -1.809 36.685 38.460 0.058 0.000 1.007 454 Y HN 0.004 nan 8.280 nan 0.000 0.542 455 N N -0.003 118.791 118.700 0.157 0.000 2.336 455 N HA 0.026 4.764 4.740 -0.002 0.000 0.189 455 N C -0.318 175.238 175.510 0.077 0.000 1.113 455 N CA 0.449 53.591 53.050 0.153 0.000 0.858 455 N CB 0.084 38.614 38.487 0.071 0.000 0.970 455 N HN 0.255 nan 8.380 nan 0.000 0.471 456 T N 1.200 115.789 114.554 0.058 0.000 2.856 456 T HA 0.348 4.697 4.350 -0.002 0.000 0.292 456 T C 0.832 175.543 174.700 0.019 0.000 0.980 456 T CA -0.381 61.730 62.100 0.019 0.000 1.091 456 T CB 1.422 70.278 68.868 -0.019 0.000 0.936 456 T HN -0.038 nan 8.240 nan 0.000 0.503 457 I N 2.848 123.421 120.570 0.005 0.000 2.533 457 I HA 0.219 4.388 4.170 -0.002 0.000 0.284 457 I C 1.436 177.545 176.117 -0.014 0.000 1.109 457 I CA -0.086 61.213 61.300 -0.002 0.000 1.412 457 I CB 0.432 38.429 38.000 -0.004 0.000 1.396 457 I HN 0.682 nan 8.210 nan 0.000 0.543 458 G N 5.638 114.427 108.800 -0.018 0.000 2.606 458 G HA2 0.395 4.354 3.960 -0.002 0.000 0.252 458 G HA3 0.395 4.354 3.960 -0.002 0.000 0.252 458 G C -0.496 174.401 174.900 -0.005 0.000 1.206 458 G CA -0.385 44.702 45.100 -0.021 0.000 0.861 458 G HN 0.398 nan 8.290 nan 0.000 0.561 459 V N 1.148 121.064 119.914 0.003 0.000 2.417 459 V HA 0.420 4.539 4.120 -0.002 0.000 0.291 459 V C -0.463 175.673 176.094 0.070 0.000 1.024 459 V CA -0.603 61.709 62.300 0.020 0.000 0.861 459 V CB 1.232 33.048 31.823 -0.012 0.000 0.985 459 V HN 0.893 nan 8.190 nan 0.000 0.436 460 H N 5.431 124.469 119.070 -0.054 0.000 2.717 460 H HA 0.763 5.318 4.556 -0.002 0.000 0.366 460 H C -2.506 172.792 175.328 -0.049 0.000 1.132 460 H CA -1.580 54.432 56.048 -0.060 0.000 1.180 460 H CB 2.300 32.030 29.762 -0.053 0.000 1.678 460 H HN 0.569 nan 8.280 nan 0.000 0.537 461 P HA 0.353 nan 4.420 nan 0.000 0.294 461 P C -1.196 175.990 177.300 -0.190 0.000 1.294 461 P CA -0.579 62.236 63.100 -0.475 0.000 0.827 461 P CB 1.650 32.964 31.700 -0.644 0.000 0.992 462 T N -2.603 111.879 114.554 -0.120 0.000 2.843 462 T HA 0.314 4.663 4.350 -0.002 0.000 0.302 462 T C 0.827 175.430 174.700 -0.162 0.000 1.232 462 T CA -0.539 61.489 62.100 -0.118 0.000 1.009 462 T CB 1.032 69.847 68.868 -0.089 0.000 1.254 462 T HN 0.081 nan 8.240 nan 0.000 0.504 463 S N 0.356 115.920 115.700 -0.227 0.000 2.387 463 S HA 0.065 4.534 4.470 -0.002 0.000 0.226 463 S C 2.488 176.898 174.600 -0.316 0.000 1.026 463 S CA 0.964 58.916 58.200 -0.413 0.000 0.972 463 S CB -0.819 61.807 63.200 -0.956 0.000 0.814 463 S HN 0.940 nan 8.310 nan 0.000 0.477 464 A N 2.371 125.082 122.820 -0.181 0.000 1.948 464 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 464 A C 1.967 179.517 177.584 -0.055 0.000 1.177 464 A CA 1.801 53.800 52.037 -0.064 0.000 0.636 464 A CB -0.752 18.219 19.000 -0.048 0.000 0.815 464 A HN 0.767 nan 8.150 nan 0.000 0.449 465 E N -0.299 119.856 120.200 -0.074 0.000 2.463 465 E HA -0.229 4.120 4.350 -0.002 0.000 0.201 465 E C 1.477 178.046 176.600 -0.051 0.000 1.045 465 E CA 1.275 57.642 56.400 -0.055 0.000 0.872 465 E CB -0.195 29.485 29.700 -0.034 0.000 0.797 465 E HN 0.599 nan 8.360 nan 0.000 0.538 466 E N 1.130 121.294 120.200 -0.059 0.000 2.204 466 E HA -0.067 4.281 4.350 -0.002 0.000 0.194 466 E C 1.818 178.461 176.600 0.072 0.000 0.989 466 E CA 0.618 57.005 56.400 -0.022 0.000 0.824 466 E CB -0.172 29.543 29.700 0.025 0.000 0.756 466 E HN 0.416 nan 8.360 nan 0.000 0.477 467 L N -0.684 120.581 121.223 0.069 0.000 2.275 467 L HA -0.136 4.203 4.340 -0.002 0.000 0.215 467 L C 1.356 178.288 176.870 0.104 0.000 1.119 467 L CA 0.530 55.421 54.840 0.086 0.000 0.790 467 L CB 0.009 42.035 42.059 -0.055 0.000 0.919 467 L HN 0.277 nan 8.230 nan 0.000 0.443 468 C N -1.466 117.869 119.300 0.059 0.000 2.780 468 C HA 0.177 4.636 4.460 -0.002 0.000 0.287 468 C C 1.750 176.814 174.990 0.123 0.000 1.288 468 C CA -0.168 58.907 59.018 0.095 0.000 1.713 468 C CB -0.724 27.032 27.740 0.027 0.000 1.955 468 C HN 0.334 nan 8.230 nan 0.000 0.613 469 S N 0.198 115.962 115.700 0.107 0.000 2.730 469 S HA 0.316 4.784 4.470 -0.002 0.000 0.244 469 S C 0.176 174.840 174.600 0.106 0.000 1.022 469 S CA -0.095 58.150 58.200 0.075 0.000 1.014 469 S CB -0.055 63.152 63.200 0.012 0.000 0.963 469 S HN 0.534 nan 8.310 nan 0.000 0.540 470 M N 1.986 121.692 119.600 0.176 0.000 2.208 470 M HA 0.395 4.874 4.480 -0.002 0.000 0.352 470 M C 0.591 177.064 176.300 0.289 0.000 1.137 470 M CA -0.138 55.294 55.300 0.220 0.000 1.091 470 M CB 0.837 33.579 32.600 0.236 0.000 1.309 470 M HN 0.027 nan 8.290 nan 0.000 0.408 471 R N -0.398 120.209 120.500 0.178 0.000 2.335 471 R HA 0.212 4.550 4.340 -0.002 0.000 0.210 471 R C -0.038 176.385 176.300 0.205 0.000 0.892 471 R CA 0.313 56.459 56.100 0.077 0.000 1.048 471 R CB 0.651 30.737 30.300 -0.357 0.000 1.067 471 R HN 0.368 nan 8.270 nan 0.000 0.524 472 T N 2.437 117.090 114.554 0.164 0.000 2.812 472 T HA 0.364 4.713 4.350 -0.002 0.000 0.282 472 T C -2.556 171.979 174.700 -0.275 0.000 0.990 472 T CA -1.580 60.520 62.100 -0.000 0.000 0.960 472 T CB 2.417 71.278 68.868 -0.012 0.000 0.948 472 T HN -0.174 nan 8.240 nan 0.000 0.438 473 P HA 0.327 nan 4.420 nan 0.000 0.270 473 P C 0.117 177.042 177.300 -0.625 0.000 1.223 473 P CA -0.282 62.149 63.100 -1.114 0.000 0.785 473 P CB 0.623 31.493 31.700 -1.383 0.000 0.923 474 A N 1.181 123.639 122.820 -0.604 0.000 1.901 474 A HA 0.218 4.537 4.320 -0.002 0.000 0.210 474 A C 0.135 177.634 177.584 -0.141 0.000 1.208 474 A CA 1.336 53.228 52.037 -0.243 0.000 0.644 474 A CB -0.561 18.390 19.000 -0.082 0.000 0.863 474 A HN 0.678 nan 8.150 nan 0.000 0.454 475 Y N -4.895 115.106 120.300 -0.497 0.000 2.750 475 Y HA 0.726 5.275 4.550 -0.002 0.000 0.335 475 Y C -1.166 174.325 175.900 -0.681 0.000 1.252 475 Y CA -2.610 55.247 58.100 -0.404 0.000 1.064 475 Y CB 0.332 38.650 38.460 -0.236 0.000 1.321 475 Y HN -0.026 nan 8.280 nan 0.000 0.451 476 F N -0.677 119.191 119.950 -0.137 0.000 2.706 476 F HA 0.700 5.226 4.527 -0.002 0.000 0.328 476 F C -1.462 174.221 175.800 -0.194 0.000 1.123 476 F CA -1.624 56.273 58.000 -0.172 0.000 0.978 476 F CB 1.526 40.455 39.000 -0.119 0.000 1.404 476 F HN 0.426 nan 8.300 nan 0.000 0.497 477 Y N 0.366 120.825 120.300 0.265 0.000 2.338 477 Y HA 0.402 4.951 4.550 -0.002 0.000 0.333 477 Y C -0.581 175.413 175.900 0.158 0.000 0.968 477 Y CA -0.809 57.404 58.100 0.188 0.000 1.123 477 Y CB 1.863 40.408 38.460 0.141 0.000 1.165 477 Y HN 0.406 nan 8.280 nan 0.000 0.452 478 E N 3.200 123.541 120.200 0.235 0.000 2.129 478 E HA 0.261 4.610 4.350 -0.002 0.000 0.268 478 E C -0.663 176.018 176.600 0.135 0.000 0.900 478 E CA -0.835 55.654 56.400 0.150 0.000 0.755 478 E CB 1.163 30.908 29.700 0.075 0.000 1.117 478 E HN 0.521 nan 8.360 nan 0.000 0.410 479 K N 1.791 122.262 120.400 0.118 0.000 3.311 479 K HA -0.307 4.011 4.320 -0.002 0.000 0.270 479 K C 0.705 177.359 176.600 0.091 0.000 0.927 479 K CA 0.785 57.122 56.287 0.084 0.000 0.706 479 K CB -1.383 31.151 32.500 0.058 0.000 1.418 479 K HN 1.050 nan 8.250 nan 0.000 0.459 480 G N -0.323 108.550 108.800 0.121 0.000 2.212 480 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.266 480 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.266 480 G C 0.022 175.056 174.900 0.224 0.000 0.978 480 G CA 0.859 46.031 45.100 0.120 0.000 0.632 480 G HN 0.480 nan 8.290 nan 0.000 0.537 481 K N 0.685 121.220 120.400 0.226 0.000 2.185 481 K HA 0.545 4.863 4.320 -0.002 0.000 0.269 481 K C 0.529 177.238 176.600 0.182 0.000 0.987 481 K CA -1.009 55.397 56.287 0.198 0.000 0.865 481 K CB 0.751 33.312 32.500 0.103 0.000 1.090 481 K HN 0.197 nan 8.250 nan 0.000 0.450 482 R N 3.336 123.886 120.500 0.083 0.000 2.442 482 R HA 0.197 4.536 4.340 -0.002 0.000 0.291 482 R C -1.307 174.939 176.300 -0.090 0.000 1.069 482 R CA -0.166 55.808 56.100 -0.210 0.000 1.022 482 R CB 0.784 30.902 30.300 -0.303 0.000 0.976 482 R HN 0.425 nan 8.270 nan 0.000 0.443 483 V N 3.707 123.586 119.914 -0.058 0.000 2.888 483 V HA 0.080 4.199 4.120 -0.002 0.000 0.309 483 V C 0.174 176.331 176.094 0.106 0.000 1.114 483 V CA -0.552 61.761 62.300 0.022 0.000 0.940 483 V CB 2.076 33.920 31.823 0.035 0.000 1.021 483 V HN 0.880 nan 8.190 nan 0.000 0.426 484 E N 2.762 123.008 120.200 0.078 0.000 2.274 484 E HA 0.017 4.365 4.350 -0.002 0.000 0.194 484 E C 0.220 176.946 176.600 0.210 0.000 0.996 484 E CA 0.949 57.421 56.400 0.120 0.000 0.840 484 E CB 0.182 29.912 29.700 0.049 0.000 0.772 484 E HN 0.655 nan 8.360 nan 0.000 0.491 485 K N -1.310 119.158 120.400 0.113 0.000 2.610 485 K HA 0.236 4.555 4.320 -0.002 0.000 0.278 485 K C -1.085 175.342 176.600 -0.290 0.000 0.964 485 K CA -0.797 55.450 56.287 -0.067 0.000 0.859 485 K CB 0.604 33.092 32.500 -0.021 0.000 1.434 485 K HN -0.263 nan 8.250 nan 0.000 0.410 486 I N 2.534 122.735 120.570 -0.616 0.000 2.471 486 I HA 0.152 4.321 4.170 -0.002 0.000 0.286 486 I C 0.074 176.067 176.117 -0.206 0.000 1.079 486 I CA 0.315 61.362 61.300 -0.422 0.000 1.398 486 I CB 0.308 38.016 38.000 -0.486 0.000 1.403 486 I HN 0.677 nan 8.210 nan 0.000 0.530 487 D N 0.000 120.327 120.400 -0.122 0.000 6.856 487 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 487 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 487 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 487 D HN 0.000 nan 8.370 nan 0.000 0.683