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 3k2w_1_H DATA FIRST_RESID 5 DATA SEQUENCE DLHFKNKVNF IGGQYVPSNE SDTIDILSPS TGKVIGEIPA GCKADAENAL DATA SEQUENCE EVAQAAQKAW AKLTARTRQN MLRTFANKIR ENKHILAPML VAEQGKLLSV DATA SEQUENCE AEMEVDVTAT FIDYGCDNAL TIEGDILPSD NQDEKIYIHK VPRGVVVGIT DATA SEQUENCE AWNFPLALAG RKIGPALITG NTMVLKPTQE TPLATTELGR IAKEAGLPDG DATA SEQUENCE VLNVINGTGS VVGQTLCESP ITKMITMTGS TVAGKQIYKT SAEYMTPVML DATA SEQUENCE ELGGKAPMVV MDDADLDKAA EDALWGRFAN CGQVCTCVER LYVHASVYDE DATA SEQUENCE FMAKFLPLVK GLKVGDPMDA DSQMGPKCNQ REIDNIDHIV HEAIKQGATV DATA SEQUENCE ATGGKTATVE GFEGGCWYEP TVLVDVKQDN IVVHEETFGP ILPIVKVSSM DATA SEQUENCE EQAIEFCNDS IYGLSAYVHT QSFANINQAI SDLEVGEVYI NRGMGEQHQG DATA SEQUENCE FHNGWKQSGF GGEDGKFGLE QYLEKKTVYI NEAEGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.095 176.300 -0.341 0.000 2.045 5 D CA 0.000 53.880 54.000 -0.200 0.000 0.868 5 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 6 L N 2.093 123.129 121.223 -0.313 0.000 2.305 6 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 6 L C -0.196 176.339 176.870 -0.558 0.000 1.085 6 L CA -0.392 54.180 54.840 -0.446 0.000 0.813 6 L CB 1.194 42.931 42.059 -0.537 0.000 1.157 6 L HN 0.384 nan 8.230 nan 0.000 0.436 7 H N 4.363 123.235 119.070 -0.330 0.000 2.702 7 H HA 0.219 4.775 4.556 -0.000 0.000 0.252 7 H C -0.543 174.646 175.328 -0.231 0.000 1.493 7 H CA -0.413 55.517 56.048 -0.196 0.000 1.273 7 H CB 0.018 29.703 29.762 -0.128 0.000 1.537 7 H HN 0.316 nan 8.280 nan 0.000 0.547 8 F N 2.193 122.144 119.950 0.001 0.000 2.495 8 F HA 0.045 4.572 4.527 -0.000 0.000 0.365 8 F C 1.235 177.006 175.800 -0.048 0.000 1.090 8 F CA -0.154 57.833 58.000 -0.022 0.000 1.235 8 F CB 0.691 39.675 39.000 -0.026 0.000 1.119 8 F HN 0.050 nan 8.300 nan 0.000 0.562 9 K N 4.079 124.529 120.400 0.084 0.000 2.292 9 K HA 0.160 4.480 4.320 -0.000 0.000 0.290 9 K C -0.511 176.101 176.600 0.020 0.000 1.083 9 K CA -0.120 56.121 56.287 -0.077 0.000 0.918 9 K CB -0.036 32.303 32.500 -0.268 0.000 1.089 9 K HN 0.543 nan 8.250 nan 0.000 0.473 10 N N 2.005 120.715 118.700 0.017 0.000 2.405 10 N HA 0.147 4.887 4.740 -0.000 0.000 0.299 10 N C -0.049 175.480 175.510 0.032 0.000 1.075 10 N CA -0.448 52.623 53.050 0.036 0.000 0.884 10 N CB 1.418 39.928 38.487 0.038 0.000 1.194 10 N HN 0.318 nan 8.380 nan 0.000 0.491 11 K N -1.447 118.976 120.400 0.039 0.000 3.130 11 K HA -0.187 4.133 4.320 -0.000 0.000 0.282 11 K C -0.265 176.373 176.600 0.064 0.000 1.145 11 K CA 0.566 56.878 56.287 0.043 0.000 0.831 11 K CB -1.718 30.800 32.500 0.031 0.000 1.226 11 K HN 0.458 nan 8.250 nan 0.000 0.478 12 V N -2.321 117.648 119.914 0.091 0.000 2.823 12 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 12 V C -0.121 176.092 176.094 0.198 0.000 1.072 12 V CA -1.199 61.192 62.300 0.151 0.000 0.937 12 V CB 2.166 34.111 31.823 0.203 0.000 1.013 12 V HN 0.074 nan 8.190 nan 0.000 0.430 13 N N 1.744 120.560 118.700 0.192 0.000 2.472 13 N HA 0.536 5.276 4.740 -0.000 0.000 0.289 13 N C -1.345 174.318 175.510 0.255 0.000 1.156 13 N CA -0.339 52.830 53.050 0.198 0.000 0.940 13 N CB 2.180 40.730 38.487 0.105 0.000 1.200 13 N HN 0.896 nan 8.380 nan 0.000 0.511 14 F N 1.932 121.908 119.950 0.043 0.000 2.308 14 F HA 0.549 5.076 4.527 -0.000 0.000 0.370 14 F C -0.830 174.886 175.800 -0.141 0.000 1.100 14 F CA -0.604 57.296 58.000 -0.166 0.000 1.108 14 F CB 0.205 39.009 39.000 -0.327 0.000 1.293 14 F HN 0.279 nan 8.300 nan 0.000 0.478 15 I N 4.993 125.259 120.570 -0.507 0.000 2.534 15 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 15 I C 0.522 176.367 176.117 -0.453 0.000 1.077 15 I CA -0.941 60.154 61.300 -0.342 0.000 1.051 15 I CB 2.049 39.953 38.000 -0.160 0.000 1.234 15 I HN 0.740 nan 8.210 nan 0.000 0.425 16 G N 3.981 112.558 108.800 -0.372 0.000 2.273 16 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.280 16 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.280 16 G C 0.931 175.579 174.900 -0.420 0.000 1.047 16 G CA 0.550 45.462 45.100 -0.313 0.000 0.869 16 G HN 1.716 nan 8.290 nan 0.000 0.502 17 G N -2.267 106.126 108.800 -0.679 0.000 2.153 17 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.252 17 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.252 17 G C 0.044 174.487 174.900 -0.761 0.000 0.994 17 G CA 1.178 45.900 45.100 -0.629 0.000 0.698 17 G HN 1.298 nan 8.290 nan 0.000 0.521 18 Q N -1.279 117.863 119.800 -1.096 0.000 2.379 18 Q HA 0.473 4.813 4.340 -0.000 0.000 0.278 18 Q C -0.957 174.652 176.000 -0.651 0.000 1.068 18 Q CA -0.841 54.600 55.803 -0.604 0.000 0.816 18 Q CB 1.385 29.950 28.738 -0.288 0.000 1.387 18 Q HN 0.247 nan 8.270 nan 0.000 0.413 19 Y N 0.671 120.948 120.300 -0.038 0.000 2.436 19 Y HA 0.326 4.876 4.550 -0.000 0.000 0.336 19 Y C 0.649 176.550 175.900 0.001 0.000 1.049 19 Y CA -0.332 57.812 58.100 0.073 0.000 1.294 19 Y CB 0.673 39.231 38.460 0.164 0.000 1.179 19 Y HN 0.222 nan 8.280 nan 0.000 0.520 20 V N 2.988 122.986 119.914 0.141 0.000 2.823 20 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 20 V C -2.681 173.463 176.094 0.082 0.000 1.072 20 V CA -2.939 59.400 62.300 0.066 0.000 0.937 20 V CB 2.002 33.820 31.823 -0.008 0.000 1.013 20 V HN 0.466 nan 8.190 nan 0.000 0.430 21 P HA 0.204 nan 4.420 nan 0.000 0.274 21 P C -0.068 177.255 177.300 0.039 0.000 1.260 21 P CA 0.093 63.223 63.100 0.050 0.000 0.793 21 P CB 0.987 32.708 31.700 0.036 0.000 1.048 22 S N 0.010 115.732 115.700 0.036 0.000 2.632 22 S HA 0.145 4.615 4.470 -0.000 0.000 0.271 22 S C 1.111 175.723 174.600 0.020 0.000 1.260 22 S CA -0.649 57.569 58.200 0.029 0.000 1.010 22 S CB -0.337 62.882 63.200 0.031 0.000 0.965 22 S HN 0.252 nan 8.310 nan 0.000 0.534 23 N N 1.997 120.706 118.700 0.015 0.000 2.515 23 N HA 0.122 4.862 4.740 -0.000 0.000 0.191 23 N C -0.390 175.127 175.510 0.011 0.000 1.182 23 N CA 0.498 53.555 53.050 0.011 0.000 0.879 23 N CB 0.072 38.563 38.487 0.007 0.000 0.984 23 N HN 0.646 nan 8.380 nan 0.000 0.453 24 E N -1.190 119.019 120.200 0.014 0.000 2.383 24 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 24 E C -0.290 176.319 176.600 0.015 0.000 0.918 24 E CA -0.376 56.031 56.400 0.013 0.000 0.764 24 E CB 1.632 31.340 29.700 0.013 0.000 1.252 24 E HN -0.101 nan 8.360 nan 0.000 0.449 25 S N 0.401 116.108 115.700 0.013 0.000 2.548 25 S HA 0.021 4.491 4.470 -0.000 0.000 0.215 25 S C -0.240 174.367 174.600 0.012 0.000 0.976 25 S CA -0.112 58.095 58.200 0.013 0.000 0.908 25 S CB -0.096 63.110 63.200 0.010 0.000 0.781 25 S HN 0.464 nan 8.310 nan 0.000 0.519 26 D N 3.312 123.719 120.400 0.011 0.000 2.531 26 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 26 D C 0.559 176.865 176.300 0.011 0.000 1.144 26 D CA 0.699 54.705 54.000 0.010 0.000 0.869 26 D CB 0.410 41.216 40.800 0.010 0.000 1.160 26 D HN 0.295 nan 8.370 nan 0.000 0.484 27 T N -0.652 113.906 114.554 0.007 0.000 2.907 27 T HA 0.746 5.096 4.350 -0.000 0.000 0.290 27 T C -0.181 174.519 174.700 0.001 0.000 1.066 27 T CA -1.016 61.088 62.100 0.006 0.000 1.012 27 T CB 1.207 70.078 68.868 0.005 0.000 1.184 27 T HN 0.239 nan 8.240 nan 0.000 0.522 28 I N 1.431 122.001 120.570 -0.001 0.000 2.478 28 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 28 I C -0.834 175.271 176.117 -0.021 0.000 1.042 28 I CA -0.981 60.314 61.300 -0.009 0.000 1.067 28 I CB 1.912 39.911 38.000 -0.003 0.000 1.233 28 I HN 0.617 nan 8.210 nan 0.000 0.431 29 D N 6.193 126.574 120.400 -0.031 0.000 2.372 29 D HA 0.335 4.975 4.640 -0.000 0.000 0.243 29 D C -0.345 175.917 176.300 -0.063 0.000 1.121 29 D CA 0.205 54.176 54.000 -0.048 0.000 0.898 29 D CB 1.775 42.546 40.800 -0.048 0.000 1.202 29 D HN 0.155 nan 8.370 nan 0.000 0.428 30 I N 2.276 122.792 120.570 -0.091 0.000 2.330 30 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 30 I C -0.414 175.625 176.117 -0.129 0.000 1.001 30 I CA -0.513 60.721 61.300 -0.110 0.000 1.193 30 I CB 1.162 39.082 38.000 -0.132 0.000 1.345 30 I HN 0.059 nan 8.210 nan 0.000 0.461 31 L N 5.153 126.309 121.223 -0.112 0.000 2.312 31 L HA 0.366 4.706 4.340 -0.000 0.000 0.281 31 L C 0.660 177.460 176.870 -0.117 0.000 1.070 31 L CA 0.143 54.919 54.840 -0.107 0.000 0.805 31 L CB 1.393 43.396 42.059 -0.094 0.000 1.174 31 L HN 0.570 nan 8.230 nan 0.000 0.434 32 S N 4.680 120.318 115.700 -0.102 0.000 2.498 32 S HA 0.201 4.671 4.470 -0.000 0.000 0.281 32 S C -1.609 172.930 174.600 -0.102 0.000 1.265 32 S CA -0.893 57.255 58.200 -0.087 0.000 1.071 32 S CB 0.573 63.748 63.200 -0.042 0.000 0.894 32 S HN 0.461 nan 8.310 nan 0.000 0.491 33 P HA -0.035 nan 4.420 nan 0.000 0.223 33 P C 1.335 178.456 177.300 -0.299 0.000 1.151 33 P CA 0.709 63.673 63.100 -0.227 0.000 0.787 33 P CB 0.045 31.587 31.700 -0.264 0.000 0.788 34 S N -1.422 114.156 115.700 -0.203 0.000 2.371 34 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 34 S C 1.940 176.669 174.600 0.215 0.000 1.036 34 S CA 1.611 59.719 58.200 -0.153 0.000 0.965 34 S CB -1.772 61.378 63.200 -0.084 0.000 0.845 34 S HN 0.235 nan 8.310 nan 0.000 0.475 35 T N -2.959 111.725 114.554 0.216 0.000 3.039 35 T HA 0.521 4.871 4.350 -0.000 0.000 0.250 35 T C 1.752 176.537 174.700 0.140 0.000 1.052 35 T CA 0.986 63.251 62.100 0.275 0.000 1.125 35 T CB -0.184 68.808 68.868 0.207 0.000 0.908 35 T HN 1.245 nan 8.240 nan 0.000 0.473 36 G N 1.429 110.262 108.800 0.055 0.000 2.218 36 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 36 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 36 G C 0.039 174.934 174.900 -0.008 0.000 0.994 36 G CA -0.077 45.031 45.100 0.014 0.000 0.637 36 G HN 0.701 nan 8.290 nan 0.000 0.505 37 K N 0.286 120.683 120.400 -0.005 0.000 2.138 37 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 37 K C 0.455 177.023 176.600 -0.052 0.000 1.015 37 K CA -0.502 55.772 56.287 -0.022 0.000 0.917 37 K CB 1.521 34.013 32.500 -0.013 0.000 1.021 37 K HN 0.019 nan 8.250 nan 0.000 0.485 38 V N 3.159 123.038 119.914 -0.058 0.000 2.455 38 V HA 0.024 4.144 4.120 -0.000 0.000 0.273 38 V C 0.932 176.958 176.094 -0.113 0.000 1.045 38 V CA 0.119 62.368 62.300 -0.084 0.000 0.976 38 V CB 0.183 31.967 31.823 -0.066 0.000 0.993 38 V HN 0.688 nan 8.190 nan 0.000 0.475 39 I N 1.938 122.396 120.570 -0.186 0.000 4.181 39 I HA 0.744 4.914 4.170 -0.000 0.000 0.331 39 I C 0.812 176.662 176.117 -0.445 0.000 1.312 39 I CA 0.307 61.429 61.300 -0.296 0.000 1.146 39 I CB 0.429 38.202 38.000 -0.379 0.000 1.074 39 I HN 0.618 nan 8.210 nan 0.000 0.402 40 G N 0.365 108.969 108.800 -0.326 0.000 2.488 40 G HA2 0.564 4.524 3.960 -0.000 0.000 0.301 40 G HA3 0.564 4.524 3.960 -0.000 0.000 0.301 40 G C -2.082 172.734 174.900 -0.140 0.000 1.339 40 G CA -0.490 44.449 45.100 -0.268 0.000 0.803 40 G HN 0.135 nan 8.290 nan 0.000 0.482 41 E N -1.016 119.138 120.200 -0.077 0.000 2.352 41 E HA 0.580 4.930 4.350 -0.000 0.000 0.280 41 E C -1.142 175.455 176.600 -0.005 0.000 0.930 41 E CA -0.822 55.556 56.400 -0.037 0.000 0.765 41 E CB 2.417 32.102 29.700 -0.025 0.000 1.219 41 E HN 0.780 nan 8.360 nan 0.000 0.434 42 I N -0.650 119.923 120.570 0.004 0.000 2.934 42 I HA 0.709 4.878 4.170 -0.000 0.000 0.306 42 I C -2.749 173.384 176.117 0.027 0.000 1.110 42 I CA -2.948 58.369 61.300 0.028 0.000 1.019 42 I CB 2.118 40.141 38.000 0.037 0.000 1.227 42 I HN 0.240 nan 8.210 nan 0.000 0.434 43 P HA 0.165 nan 4.420 nan 0.000 0.272 43 P C 0.168 177.485 177.300 0.029 0.000 1.223 43 P CA -0.197 62.922 63.100 0.032 0.000 0.784 43 P CB 1.025 32.749 31.700 0.039 0.000 0.923 44 A N 2.216 125.049 122.820 0.023 0.000 2.014 44 A HA 0.363 4.683 4.320 -0.000 0.000 0.218 44 A C 1.115 178.714 177.584 0.026 0.000 1.163 44 A CA 1.312 53.362 52.037 0.022 0.000 0.652 44 A CB -1.467 17.543 19.000 0.016 0.000 0.808 44 A HN 0.816 nan 8.150 nan 0.000 0.449 45 G N -2.183 106.632 108.800 0.026 0.000 2.795 45 G HA2 0.085 4.045 3.960 -0.000 0.000 0.664 45 G HA3 0.085 4.045 3.960 -0.000 0.000 0.664 45 G C -0.093 174.820 174.900 0.023 0.000 1.381 45 G CA -0.227 44.890 45.100 0.028 0.000 0.853 45 G HN 2.143 nan 8.290 nan 0.000 0.545 46 C N -1.534 117.779 119.300 0.021 0.000 3.336 46 C HA 0.852 5.312 4.460 -0.000 0.000 0.339 46 C C 1.550 176.550 174.990 0.017 0.000 1.468 46 C CA 0.096 59.124 59.018 0.018 0.000 1.287 46 C CB 1.283 29.032 27.740 0.015 0.000 1.682 46 C HN 1.289 nan 8.230 nan 0.000 0.451 47 K N 0.446 120.855 120.400 0.016 0.000 2.103 47 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 47 K C 2.043 178.650 176.600 0.011 0.000 1.048 47 K CA 2.080 58.376 56.287 0.015 0.000 0.930 47 K CB -0.467 32.042 32.500 0.015 0.000 0.716 47 K HN 0.822 nan 8.250 nan 0.000 0.444 48 A N 1.413 124.238 122.820 0.009 0.000 1.969 48 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 48 A C 1.516 179.103 177.584 0.004 0.000 1.169 48 A CA 1.821 53.861 52.037 0.005 0.000 0.635 48 A CB -0.314 18.689 19.000 0.005 0.000 0.810 48 A HN 0.365 nan 8.150 nan 0.000 0.445 49 D N 0.225 120.630 120.400 0.009 0.000 2.149 49 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 49 D C 2.145 178.450 176.300 0.009 0.000 0.972 49 D CA 1.417 55.423 54.000 0.010 0.000 0.835 49 D CB -0.391 40.420 40.800 0.019 0.000 0.966 49 D HN 0.440 nan 8.370 nan 0.000 0.476 50 A N 0.777 123.604 122.820 0.011 0.000 1.968 50 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 50 A C 2.113 179.697 177.584 0.001 0.000 1.169 50 A CA 1.196 53.239 52.037 0.010 0.000 0.638 50 A CB -0.349 18.660 19.000 0.016 0.000 0.812 50 A HN 0.057 nan 8.150 nan 0.000 0.446 51 E N 0.217 120.416 120.200 -0.001 0.000 2.077 51 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 51 E C 2.023 178.615 176.600 -0.014 0.000 0.989 51 E CA 1.412 57.808 56.400 -0.007 0.000 0.800 51 E CB -0.197 29.500 29.700 -0.005 0.000 0.746 51 E HN 0.727 nan 8.360 nan 0.000 0.452 52 N N -0.498 118.194 118.700 -0.014 0.000 2.171 52 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 52 N C 1.752 177.244 175.510 -0.030 0.000 1.021 52 N CA 1.181 54.218 53.050 -0.023 0.000 0.854 52 N CB -0.048 38.426 38.487 -0.022 0.000 0.994 52 N HN 0.176 nan 8.380 nan 0.000 0.426 53 A N 1.315 124.121 122.820 -0.023 0.000 1.969 53 A HA -0.031 4.288 4.320 -0.000 0.000 0.218 53 A C 2.320 179.888 177.584 -0.027 0.000 1.169 53 A CA 0.732 52.752 52.037 -0.027 0.000 0.635 53 A CB -0.493 18.501 19.000 -0.009 0.000 0.810 53 A HN 0.317 nan 8.150 nan 0.000 0.445 54 L N -1.131 120.079 121.223 -0.021 0.000 2.095 54 L HA -0.122 4.218 4.340 -0.000 0.000 0.204 54 L C 2.544 179.397 176.870 -0.029 0.000 1.080 54 L CA 1.326 56.153 54.840 -0.022 0.000 0.759 54 L CB -0.409 41.637 42.059 -0.021 0.000 0.914 54 L HN 0.418 nan 8.230 nan 0.000 0.439 55 E N -0.564 119.618 120.200 -0.030 0.000 2.106 55 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 55 E C 2.251 178.830 176.600 -0.035 0.000 0.984 55 E CA 1.080 57.462 56.400 -0.031 0.000 0.806 55 E CB 0.061 29.744 29.700 -0.029 0.000 0.750 55 E HN 0.226 nan 8.360 nan 0.000 0.458 56 V N 1.051 120.938 119.914 -0.044 0.000 2.358 56 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 56 V C 2.275 178.335 176.094 -0.057 0.000 1.047 56 V CA 1.728 63.994 62.300 -0.057 0.000 1.035 56 V CB -0.588 31.188 31.823 -0.078 0.000 0.658 56 V HN 0.323 nan 8.190 nan 0.000 0.452 57 A N -0.784 122.004 122.820 -0.053 0.000 1.908 57 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 57 A C 2.239 179.806 177.584 -0.029 0.000 1.181 57 A CA 2.360 54.367 52.037 -0.049 0.000 0.627 57 A CB -0.582 18.395 19.000 -0.038 0.000 0.818 57 A HN 0.611 nan 8.150 nan 0.000 0.445 58 Q N -0.761 119.026 119.800 -0.022 0.000 2.084 58 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 58 Q C 2.181 178.178 176.000 -0.005 0.000 0.978 58 Q CA 1.504 57.300 55.803 -0.010 0.000 0.844 58 Q CB -0.337 28.390 28.738 -0.018 0.000 0.898 58 Q HN 0.619 nan 8.270 nan 0.000 0.426 59 A N 0.288 123.099 122.820 -0.015 0.000 2.019 59 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 59 A C 2.094 179.676 177.584 -0.003 0.000 1.164 59 A CA 1.523 53.553 52.037 -0.012 0.000 0.644 59 A CB -0.584 18.402 19.000 -0.023 0.000 0.805 59 A HN 0.520 nan 8.150 nan 0.000 0.449 60 A N -1.550 121.265 122.820 -0.008 0.000 2.081 60 A HA -0.011 4.308 4.320 -0.000 0.000 0.214 60 A C 2.073 179.700 177.584 0.071 0.000 1.158 60 A CA 1.153 53.194 52.037 0.007 0.000 0.724 60 A CB -0.297 18.674 19.000 -0.048 0.000 0.826 60 A HN 0.487 nan 8.150 nan 0.000 0.463 61 Q N 0.786 120.628 119.800 0.071 0.000 2.079 61 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 61 Q C 1.639 177.730 176.000 0.152 0.000 0.974 61 Q CA 1.975 57.860 55.803 0.136 0.000 0.840 61 Q CB -0.099 28.696 28.738 0.095 0.000 0.898 61 Q HN 0.672 nan 8.270 nan 0.000 0.430 62 K N 0.488 120.940 120.400 0.087 0.000 2.032 62 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 62 K C 2.080 178.719 176.600 0.065 0.000 1.048 62 K CA 1.574 57.897 56.287 0.059 0.000 0.927 62 K CB -0.529 31.990 32.500 0.032 0.000 0.712 62 K HN 0.227 nan 8.250 nan 0.000 0.441 63 A N 0.852 123.722 122.820 0.084 0.000 1.969 63 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 63 A C 1.980 179.651 177.584 0.145 0.000 1.169 63 A CA 0.978 53.067 52.037 0.087 0.000 0.635 63 A CB -0.924 18.123 19.000 0.078 0.000 0.810 63 A HN 0.614 nan 8.150 nan 0.000 0.445 64 W N 0.726 122.016 121.300 -0.017 0.000 2.355 64 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 64 W C 2.229 178.740 176.519 -0.012 0.000 1.206 64 W CA 1.701 59.037 57.345 -0.016 0.000 1.284 64 W CB -0.154 29.296 29.460 -0.016 0.000 1.145 64 W HN 0.410 nan 8.180 nan 0.000 0.502 65 A N 0.535 123.343 122.820 -0.020 0.000 1.972 65 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 65 A C 1.988 179.485 177.584 -0.145 0.000 1.169 65 A CA 1.794 53.752 52.037 -0.133 0.000 0.635 65 A CB -0.850 18.139 19.000 -0.019 0.000 0.810 65 A HN 0.365 nan 8.150 nan 0.000 0.446 66 K N -0.451 119.897 120.400 -0.087 0.000 2.288 66 K HA 0.057 4.376 4.320 -0.000 0.000 0.201 66 K C 0.126 176.660 176.600 -0.110 0.000 1.048 66 K CA -0.032 56.209 56.287 -0.078 0.000 0.956 66 K CB -0.312 32.166 32.500 -0.037 0.000 0.746 66 K HN 0.504 nan 8.250 nan 0.000 0.461 67 L N 2.440 123.565 121.223 -0.163 0.000 2.483 67 L HA -0.023 4.317 4.340 -0.000 0.000 0.276 67 L C 0.870 177.615 176.870 -0.208 0.000 1.213 67 L CA -0.156 54.570 54.840 -0.190 0.000 0.843 67 L CB 0.227 42.115 42.059 -0.284 0.000 1.107 67 L HN 0.270 nan 8.230 nan 0.000 0.487 68 T N -0.607 113.855 114.554 -0.153 0.000 2.855 68 T HA 0.173 4.523 4.350 -0.000 0.000 0.314 68 T C 1.258 175.853 174.700 -0.175 0.000 1.077 68 T CA -0.184 61.834 62.100 -0.135 0.000 1.095 68 T CB 1.213 70.027 68.868 -0.090 0.000 0.987 68 T HN 0.681 nan 8.240 nan 0.000 0.546 69 A N 1.742 124.477 122.820 -0.143 0.000 1.917 69 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 69 A C 2.498 180.013 177.584 -0.114 0.000 1.182 69 A CA 2.120 54.075 52.037 -0.137 0.000 0.633 69 A CB -0.963 17.980 19.000 -0.095 0.000 0.819 69 A HN 0.994 nan 8.150 nan 0.000 0.448 70 R N -1.020 119.429 120.500 -0.086 0.000 2.091 70 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 70 R C 2.169 178.433 176.300 -0.060 0.000 1.136 70 R CA 2.098 58.161 56.100 -0.061 0.000 0.959 70 R CB -0.616 29.657 30.300 -0.046 0.000 0.856 70 R HN 0.510 nan 8.270 nan 0.000 0.437 71 T N 0.485 114.988 114.554 -0.084 0.000 2.708 71 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 71 T C 1.776 176.425 174.700 -0.086 0.000 1.037 71 T CA 1.433 63.488 62.100 -0.076 0.000 1.146 71 T CB -0.171 68.640 68.868 -0.095 0.000 0.865 71 T HN 0.353 nan 8.240 nan 0.000 0.435 72 R N 0.786 121.163 120.500 -0.205 0.000 2.091 72 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 72 R C 2.697 178.999 176.300 0.004 0.000 1.136 72 R CA 1.430 57.403 56.100 -0.211 0.000 0.959 72 R CB -0.307 29.725 30.300 -0.447 0.000 0.856 72 R HN 0.503 nan 8.270 nan 0.000 0.437 73 Q N 0.596 120.381 119.800 -0.025 0.000 2.050 73 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 73 Q C 1.588 177.614 176.000 0.043 0.000 0.980 73 Q CA 1.532 57.342 55.803 0.011 0.000 0.840 73 Q CB 0.060 28.787 28.738 -0.018 0.000 0.898 73 Q HN 0.320 nan 8.270 nan 0.000 0.424 74 N N 0.218 118.938 118.700 0.034 0.000 2.084 74 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 74 N C 1.847 177.409 175.510 0.087 0.000 1.030 74 N CA 1.565 54.644 53.050 0.049 0.000 0.849 74 N CB -0.363 38.143 38.487 0.033 0.000 1.012 74 N HN 0.333 nan 8.380 nan 0.000 0.423 75 M N 0.394 120.062 119.600 0.113 0.000 2.106 75 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 75 M C 1.967 178.388 176.300 0.201 0.000 1.068 75 M CA 1.437 56.834 55.300 0.162 0.000 1.100 75 M CB -0.296 32.447 32.600 0.239 0.000 1.351 75 M HN 0.065 nan 8.290 nan 0.000 0.404 76 L N -1.107 120.250 121.223 0.223 0.000 2.209 76 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 76 L C 2.578 179.570 176.870 0.203 0.000 1.094 76 L CA 0.619 55.617 54.840 0.262 0.000 0.790 76 L CB -0.410 41.803 42.059 0.256 0.000 0.932 76 L HN 0.211 nan 8.230 nan 0.000 0.447 77 R N -0.616 119.963 120.500 0.133 0.000 2.120 77 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 77 R C 2.164 178.522 176.300 0.097 0.000 1.123 77 R CA 1.707 57.862 56.100 0.091 0.000 0.975 77 R CB -0.571 29.766 30.300 0.061 0.000 0.866 77 R HN 0.328 nan 8.270 nan 0.000 0.446 78 T N 1.115 115.744 114.554 0.125 0.000 2.737 78 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 78 T C 1.374 176.183 174.700 0.181 0.000 1.038 78 T CA 1.098 63.274 62.100 0.126 0.000 1.144 78 T CB -0.330 68.608 68.868 0.117 0.000 0.866 78 T HN 0.125 nan 8.240 nan 0.000 0.434 79 F N 2.576 122.547 119.950 0.036 0.000 2.126 79 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 79 F C 2.444 178.261 175.800 0.027 0.000 1.096 79 F CA 0.710 58.725 58.000 0.025 0.000 1.255 79 F CB -1.070 37.942 39.000 0.022 0.000 0.997 79 F HN 0.151 nan 8.300 nan 0.000 0.479 80 A N 0.381 123.174 122.820 -0.044 0.000 1.883 80 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 80 A C 2.137 179.675 177.584 -0.076 0.000 1.186 80 A CA 2.016 53.977 52.037 -0.128 0.000 0.624 80 A CB -0.991 17.990 19.000 -0.031 0.000 0.822 80 A HN 0.476 nan 8.150 nan 0.000 0.444 81 N N -0.300 118.397 118.700 -0.005 0.000 2.244 81 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 81 N C 1.514 177.028 175.510 0.007 0.000 1.016 81 N CA 1.173 54.227 53.050 0.006 0.000 0.866 81 N CB -0.204 38.298 38.487 0.026 0.000 0.980 81 N HN 0.565 nan 8.380 nan 0.000 0.430 82 K N 0.065 120.481 120.400 0.027 0.000 2.305 82 K HA 0.161 4.481 4.320 -0.000 0.000 0.199 82 K C 1.803 178.413 176.600 0.016 0.000 1.047 82 K CA 0.157 56.474 56.287 0.048 0.000 0.976 82 K CB 0.250 32.819 32.500 0.115 0.000 0.765 82 K HN 0.139 nan 8.250 nan 0.000 0.474 83 I N 1.070 121.596 120.570 -0.075 0.000 2.226 83 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 83 I C 2.272 178.366 176.117 -0.038 0.000 1.100 83 I CA 1.312 62.546 61.300 -0.110 0.000 1.374 83 I CB -0.070 37.769 38.000 -0.268 0.000 1.057 83 I HN 0.104 nan 8.210 nan 0.000 0.413 84 R N 0.446 120.926 120.500 -0.033 0.000 2.096 84 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 84 R C 2.069 178.368 176.300 -0.000 0.000 1.127 84 R CA 1.357 57.451 56.100 -0.011 0.000 0.968 84 R CB -0.277 30.015 30.300 -0.012 0.000 0.861 84 R HN 0.420 nan 8.270 nan 0.000 0.440 85 E N 0.208 120.408 120.200 -0.000 0.000 2.208 85 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 85 E C 0.930 177.537 176.600 0.012 0.000 0.988 85 E CA 0.565 56.955 56.400 -0.016 0.000 0.828 85 E CB 0.086 29.781 29.700 -0.008 0.000 0.763 85 E HN 0.308 nan 8.360 nan 0.000 0.478 86 N N 0.954 119.707 118.700 0.089 0.000 2.313 86 N HA -0.021 4.719 4.740 -0.000 0.000 0.207 86 N C 1.144 176.784 175.510 0.216 0.000 1.141 86 N CA 0.010 53.188 53.050 0.214 0.000 0.830 86 N CB 0.335 38.898 38.487 0.126 0.000 1.008 86 N HN 0.078 nan 8.380 nan 0.000 0.481 87 K N 1.548 122.037 120.400 0.149 0.000 2.074 87 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 87 K C 1.954 178.647 176.600 0.155 0.000 1.048 87 K CA 1.632 57.984 56.287 0.109 0.000 0.926 87 K CB -0.188 32.349 32.500 0.060 0.000 0.713 87 K HN 0.502 nan 8.250 nan 0.000 0.444 88 H N -1.265 117.802 119.070 -0.004 0.000 2.460 88 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 88 H C 1.732 177.050 175.328 -0.017 0.000 1.103 88 H CA 1.539 57.583 56.048 -0.006 0.000 1.292 88 H CB -0.123 29.638 29.762 -0.003 0.000 1.376 88 H HN 0.242 nan 8.280 nan 0.000 0.531 89 I N -0.012 120.432 120.570 -0.210 0.000 2.729 89 I HA -0.104 4.066 4.170 -0.000 0.000 0.256 89 I C 1.746 177.784 176.117 -0.132 0.000 1.115 89 I CA 0.039 61.176 61.300 -0.271 0.000 1.446 89 I CB 0.066 37.879 38.000 -0.311 0.000 1.176 89 I HN 0.192 nan 8.210 nan 0.000 0.446 90 L N 1.129 122.323 121.223 -0.049 0.000 2.056 90 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 90 L C 2.786 179.661 176.870 0.008 0.000 1.078 90 L CA 2.056 56.887 54.840 -0.015 0.000 0.749 90 L CB -1.704 40.365 42.059 0.016 0.000 0.901 90 L HN 0.191 nan 8.230 nan 0.000 0.433 91 A N 0.477 123.309 122.820 0.020 0.000 1.858 91 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 91 A C 0.046 177.645 177.584 0.025 0.000 1.190 91 A CA 1.579 53.634 52.037 0.031 0.000 0.617 91 A CB -1.895 17.128 19.000 0.038 0.000 0.827 91 A HN 0.318 nan 8.150 nan 0.000 0.443 92 P HA -0.123 nan 4.420 nan 0.000 0.218 92 P C 1.627 178.953 177.300 0.043 0.000 1.149 92 P CA 1.167 64.277 63.100 0.017 0.000 0.817 92 P CB -0.176 31.520 31.700 -0.007 0.000 0.785 93 M N -1.549 118.060 119.600 0.014 0.000 2.117 93 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 93 M C 1.957 178.347 176.300 0.150 0.000 1.065 93 M CA 1.782 57.139 55.300 0.094 0.000 1.114 93 M CB -0.814 31.779 32.600 -0.011 0.000 1.361 93 M HN -0.051 nan 8.290 nan 0.000 0.408 94 L N -0.906 120.368 121.223 0.084 0.000 2.093 94 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 94 L C 2.352 179.247 176.870 0.042 0.000 1.085 94 L CA 0.703 55.583 54.840 0.068 0.000 0.755 94 L CB -0.625 41.466 42.059 0.054 0.000 0.904 94 L HN 0.113 nan 8.230 nan 0.000 0.435 95 V N 0.206 120.142 119.914 0.037 0.000 2.255 95 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 95 V C 2.794 178.902 176.094 0.024 0.000 1.051 95 V CA 1.986 64.297 62.300 0.018 0.000 1.018 95 V CB -1.068 30.769 31.823 0.023 0.000 0.641 95 V HN 0.500 nan 8.190 nan 0.000 0.445 96 A N 0.728 123.594 122.820 0.075 0.000 1.883 96 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 96 A C 2.249 179.840 177.584 0.011 0.000 1.186 96 A CA 2.178 54.262 52.037 0.077 0.000 0.624 96 A CB -0.481 18.643 19.000 0.208 0.000 0.822 96 A HN 0.816 nan 8.150 nan 0.000 0.444 97 E N -1.017 119.203 120.200 0.032 0.000 2.276 97 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 97 E C 1.854 178.436 176.600 -0.031 0.000 0.983 97 E CA 1.068 57.459 56.400 -0.016 0.000 0.861 97 E CB -0.198 29.516 29.700 0.023 0.000 0.817 97 E HN 0.702 nan 8.360 nan 0.000 0.485 98 Q N 0.291 120.082 119.800 -0.015 0.000 2.422 98 Q HA 0.239 4.579 4.340 -0.000 0.000 0.255 98 Q C 1.449 177.408 176.000 -0.070 0.000 0.864 98 Q CA 1.286 57.078 55.803 -0.018 0.000 0.968 98 Q CB 0.853 29.612 28.738 0.034 0.000 1.130 98 Q HN 0.266 nan 8.270 nan 0.000 0.556 99 G N 1.069 109.822 108.800 -0.079 0.000 2.179 99 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 99 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 99 G C -0.220 174.616 174.900 -0.106 0.000 0.990 99 G CA 0.043 45.069 45.100 -0.124 0.000 0.646 99 G HN 0.617 nan 8.290 nan 0.000 0.517 100 K N 0.940 121.286 120.400 -0.091 0.000 2.336 100 K HA 0.564 4.884 4.320 -0.000 0.000 0.262 100 K C 0.838 177.410 176.600 -0.046 0.000 0.992 100 K CA -0.551 55.683 56.287 -0.088 0.000 0.927 100 K CB 0.833 33.246 32.500 -0.144 0.000 0.956 100 K HN 0.245 nan 8.250 nan 0.000 0.495 101 L N 1.988 123.196 121.223 -0.026 0.000 2.473 101 L HA -0.056 4.284 4.340 -0.000 0.000 0.268 101 L C 1.760 178.629 176.870 -0.002 0.000 1.215 101 L CA -0.448 54.388 54.840 -0.007 0.000 0.823 101 L CB 0.077 42.138 42.059 0.003 0.000 1.099 101 L HN 0.683 nan 8.230 nan 0.000 0.483 102 L N 1.358 122.584 121.223 0.004 0.000 2.141 102 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 102 L C 2.555 179.433 176.870 0.014 0.000 1.094 102 L CA 2.185 57.032 54.840 0.012 0.000 0.763 102 L CB -0.336 41.732 42.059 0.014 0.000 0.908 102 L HN 0.991 nan 8.230 nan 0.000 0.437 103 S N -0.865 114.838 115.700 0.005 0.000 2.368 103 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 103 S C 1.940 176.547 174.600 0.012 0.000 1.029 103 S CA 1.281 59.481 58.200 0.000 0.000 0.988 103 S CB -1.017 62.171 63.200 -0.020 0.000 0.838 103 S HN 0.273 nan 8.310 nan 0.000 0.462 104 V N 2.678 122.603 119.914 0.019 0.000 2.407 104 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 104 V C 3.081 179.227 176.094 0.086 0.000 1.055 104 V CA 1.539 63.874 62.300 0.058 0.000 1.049 104 V CB -1.573 30.280 31.823 0.050 0.000 0.662 104 V HN 0.657 nan 8.190 nan 0.000 0.455 105 A N -0.253 122.596 122.820 0.049 0.000 1.930 105 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 105 A C 2.204 179.826 177.584 0.064 0.000 1.175 105 A CA 1.716 53.786 52.037 0.055 0.000 0.627 105 A CB -0.373 18.646 19.000 0.032 0.000 0.815 105 A HN 0.606 nan 8.150 nan 0.000 0.443 106 E N -1.076 119.153 120.200 0.049 0.000 2.072 106 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 106 E C 2.065 178.693 176.600 0.046 0.000 0.982 106 E CA 1.014 57.440 56.400 0.043 0.000 0.803 106 E CB -0.199 29.518 29.700 0.029 0.000 0.755 106 E HN 0.408 nan 8.360 nan 0.000 0.453 107 M N 0.817 120.446 119.600 0.049 0.000 2.159 107 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 107 M C 2.155 178.503 176.300 0.080 0.000 1.063 107 M CA 1.493 56.822 55.300 0.048 0.000 1.110 107 M CB -0.555 32.067 32.600 0.037 0.000 1.374 107 M HN 0.110 nan 8.290 nan 0.000 0.411 108 E N -0.485 119.797 120.200 0.136 0.000 2.085 108 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 108 E C 1.860 178.537 176.600 0.129 0.000 0.994 108 E CA 1.573 58.085 56.400 0.188 0.000 0.801 108 E CB 0.118 29.982 29.700 0.274 0.000 0.743 108 E HN 0.289 nan 8.360 nan 0.000 0.453 109 V N 1.510 121.477 119.914 0.088 0.000 2.343 109 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 109 V C 1.766 177.883 176.094 0.037 0.000 1.051 109 V CA 2.168 64.501 62.300 0.054 0.000 1.036 109 V CB -0.499 31.349 31.823 0.042 0.000 0.654 109 V HN 0.292 nan 8.190 nan 0.000 0.451 110 D N -0.281 120.141 120.400 0.037 0.000 2.144 110 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 110 D C 2.086 178.405 176.300 0.031 0.000 0.978 110 D CA 0.989 55.002 54.000 0.023 0.000 0.833 110 D CB -0.158 40.650 40.800 0.012 0.000 0.961 110 D HN 0.309 nan 8.370 nan 0.000 0.470 111 V N 0.523 120.467 119.914 0.049 0.000 2.488 111 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 111 V C 2.370 178.546 176.094 0.138 0.000 1.046 111 V CA 1.570 63.899 62.300 0.049 0.000 1.053 111 V CB -0.616 31.228 31.823 0.036 0.000 0.679 111 V HN 0.202 nan 8.190 nan 0.000 0.458 112 T N 0.709 115.362 114.554 0.166 0.000 2.699 112 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 112 T C 2.034 176.779 174.700 0.076 0.000 1.036 112 T CA 1.862 64.056 62.100 0.157 0.000 1.147 112 T CB -0.373 68.532 68.868 0.063 0.000 0.862 112 T HN 0.576 nan 8.240 nan 0.000 0.446 113 A N 1.663 124.495 122.820 0.019 0.000 1.872 113 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 113 A C 2.644 180.238 177.584 0.017 0.000 1.187 113 A CA 2.052 54.076 52.037 -0.021 0.000 0.614 113 A CB -1.176 17.807 19.000 -0.029 0.000 0.826 113 A HN 0.618 nan 8.150 nan 0.000 0.442 114 T N -3.249 111.328 114.554 0.038 0.000 2.915 114 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 114 T C 1.713 176.363 174.700 -0.084 0.000 1.071 114 T CA 1.183 63.322 62.100 0.066 0.000 1.132 114 T CB -0.650 68.321 68.868 0.172 0.000 0.878 114 T HN 0.310 nan 8.240 nan 0.000 0.479 115 F N 1.268 121.039 119.950 -0.299 0.000 2.091 115 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 115 F C 2.325 178.026 175.800 -0.165 0.000 1.103 115 F CA 1.095 58.813 58.000 -0.469 0.000 1.228 115 F CB -0.277 38.538 39.000 -0.308 0.000 0.984 115 F HN 0.103 nan 8.300 nan 0.000 0.477 116 I N -0.322 120.312 120.570 0.106 0.000 2.252 116 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 116 I C 1.830 177.992 176.117 0.075 0.000 1.102 116 I CA 1.208 62.550 61.300 0.072 0.000 1.385 116 I CB -0.435 37.575 38.000 0.017 0.000 1.064 116 I HN 0.069 nan 8.210 nan 0.000 0.414 117 D N -0.086 120.357 120.400 0.071 0.000 2.144 117 D HA -0.222 4.418 4.640 -0.000 0.000 0.200 117 D C 1.892 178.248 176.300 0.094 0.000 0.978 117 D CA 1.184 55.228 54.000 0.074 0.000 0.833 117 D CB -0.265 40.581 40.800 0.076 0.000 0.961 117 D HN 0.351 nan 8.370 nan 0.000 0.470 118 Y N 1.415 121.729 120.300 0.024 0.000 2.145 118 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 118 Y C 2.323 178.246 175.900 0.038 0.000 1.145 118 Y CA 2.084 60.211 58.100 0.045 0.000 1.148 118 Y CB -0.556 37.943 38.460 0.066 0.000 0.981 118 Y HN -0.039 nan 8.280 nan 0.000 0.507 119 G N -0.511 108.312 108.800 0.037 0.000 2.491 119 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 119 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 119 G C 1.745 176.592 174.900 -0.088 0.000 1.180 119 G CA 1.362 46.436 45.100 -0.044 0.000 0.774 119 G HN 0.552 nan 8.290 nan 0.000 0.562 120 C N 0.789 120.070 119.300 -0.033 0.000 2.413 120 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 120 C C 2.496 177.440 174.990 -0.077 0.000 1.265 120 C CA 0.771 59.772 59.018 -0.030 0.000 1.752 120 C CB -0.720 27.029 27.740 0.015 0.000 1.998 120 C HN 0.457 nan 8.230 nan 0.000 0.489 121 D N 0.714 121.040 120.400 -0.123 0.000 2.265 121 D HA -0.091 4.548 4.640 -0.000 0.000 0.208 121 D C 1.701 177.898 176.300 -0.172 0.000 0.977 121 D CA 0.998 54.913 54.000 -0.142 0.000 0.871 121 D CB -0.564 40.133 40.800 -0.172 0.000 0.925 121 D HN 0.593 nan 8.370 nan 0.000 0.485 122 N N 0.038 118.607 118.700 -0.219 0.000 2.353 122 N HA 0.075 4.815 4.740 -0.000 0.000 0.185 122 N C 1.614 177.056 175.510 -0.113 0.000 1.098 122 N CA 0.240 53.178 53.050 -0.188 0.000 0.872 122 N CB 0.521 38.867 38.487 -0.236 0.000 0.970 122 N HN 0.054 nan 8.380 nan 0.000 0.467 123 A N 1.329 124.094 122.820 -0.093 0.000 1.892 123 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 123 A C 2.004 179.548 177.584 -0.066 0.000 1.188 123 A CA 1.128 53.121 52.037 -0.073 0.000 0.631 123 A CB -0.517 18.445 19.000 -0.065 0.000 0.822 123 A HN 0.229 nan 8.150 nan 0.000 0.447 124 L N -0.439 120.748 121.223 -0.061 0.000 2.592 124 L HA 0.044 4.384 4.340 -0.000 0.000 0.227 124 L C 2.047 178.888 176.870 -0.049 0.000 1.127 124 L CA 1.057 55.866 54.840 -0.051 0.000 0.884 124 L CB -0.100 41.933 42.059 -0.043 0.000 1.065 124 L HN 0.619 nan 8.230 nan 0.000 0.457 125 T N -3.940 110.579 114.554 -0.058 0.000 2.971 125 T HA 0.275 4.625 4.350 -0.000 0.000 0.252 125 T C 0.755 175.421 174.700 -0.056 0.000 1.022 125 T CA -0.247 61.819 62.100 -0.057 0.000 0.980 125 T CB 0.015 68.844 68.868 -0.065 0.000 1.044 125 T HN -0.027 nan 8.240 nan 0.000 0.501 126 I N 2.316 122.852 120.570 -0.057 0.000 2.683 126 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 126 I C 0.340 176.436 176.117 -0.034 0.000 1.175 126 I CA 0.574 61.847 61.300 -0.046 0.000 1.429 126 I CB 0.335 38.314 38.000 -0.036 0.000 1.371 126 I HN 0.287 nan 8.210 nan 0.000 0.569 127 E N 3.543 123.723 120.200 -0.033 0.000 2.293 127 E HA 0.542 4.892 4.350 -0.000 0.000 0.270 127 E C -0.201 176.381 176.600 -0.030 0.000 0.879 127 E CA -0.679 55.702 56.400 -0.031 0.000 0.756 127 E CB 2.135 31.812 29.700 -0.039 0.000 1.208 127 E HN 0.702 nan 8.360 nan 0.000 0.428 128 G N 1.344 110.123 108.800 -0.035 0.000 2.557 128 G HA2 0.369 4.329 3.960 -0.000 0.000 0.302 128 G HA3 0.369 4.329 3.960 -0.000 0.000 0.302 128 G C -0.823 174.031 174.900 -0.076 0.000 1.311 128 G CA -0.356 44.708 45.100 -0.059 0.000 1.030 128 G HN 0.425 nan 8.290 nan 0.000 0.509 129 D N -0.406 119.933 120.400 -0.102 0.000 2.498 129 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 129 D C -0.421 175.789 176.300 -0.149 0.000 1.070 129 D CA -0.057 53.880 54.000 -0.105 0.000 0.842 129 D CB 2.366 43.110 40.800 -0.093 0.000 1.361 129 D HN 0.179 nan 8.370 nan 0.000 0.484 130 I N 2.063 122.537 120.570 -0.160 0.000 2.339 130 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 130 I C -0.221 175.742 176.117 -0.256 0.000 0.994 130 I CA -0.561 60.572 61.300 -0.278 0.000 1.191 130 I CB 1.109 38.976 38.000 -0.222 0.000 1.343 130 I HN 0.061 nan 8.210 nan 0.000 0.458 131 L N 7.672 128.701 121.223 -0.323 0.000 2.319 131 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 131 L C -2.243 174.497 176.870 -0.216 0.000 1.011 131 L CA -1.720 52.983 54.840 -0.228 0.000 0.818 131 L CB 2.155 44.091 42.059 -0.206 0.000 1.316 131 L HN 0.368 nan 8.230 nan 0.000 0.432 132 P HA 0.166 nan 4.420 nan 0.000 0.276 132 P C -1.106 176.143 177.300 -0.086 0.000 1.252 132 P CA -0.421 62.616 63.100 -0.106 0.000 0.802 132 P CB 1.656 33.315 31.700 -0.068 0.000 1.035 133 S N -0.283 115.385 115.700 -0.054 0.000 2.578 133 S HA 0.295 4.765 4.470 -0.000 0.000 0.301 133 S C 0.412 175.020 174.600 0.013 0.000 1.091 133 S CA -0.561 57.636 58.200 -0.005 0.000 1.032 133 S CB 0.518 63.730 63.200 0.020 0.000 1.064 133 S HN 0.213 nan 8.310 nan 0.000 0.508 134 D N 1.622 122.044 120.400 0.037 0.000 2.349 134 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 134 D C -0.262 176.054 176.300 0.027 0.000 1.029 134 D CA 0.627 54.644 54.000 0.028 0.000 0.879 134 D CB -0.026 40.793 40.800 0.032 0.000 0.906 134 D HN 0.365 nan 8.370 nan 0.000 0.528 135 N N 0.971 119.692 118.700 0.036 0.000 2.405 135 N HA 0.178 4.918 4.740 -0.000 0.000 0.299 135 N C 0.034 175.558 175.510 0.023 0.000 1.075 135 N CA -0.372 52.696 53.050 0.030 0.000 0.884 135 N CB 1.475 39.986 38.487 0.040 0.000 1.194 135 N HN 0.030 nan 8.380 nan 0.000 0.491 136 Q N 0.205 120.015 119.800 0.016 0.000 2.432 136 Q HA 0.009 4.349 4.340 -0.000 0.000 0.264 136 Q C -0.345 175.665 176.000 0.017 0.000 1.035 136 Q CA 0.470 56.281 55.803 0.012 0.000 0.908 136 Q CB 0.480 29.224 28.738 0.009 0.000 1.280 136 Q HN 0.496 nan 8.270 nan 0.000 0.455 137 D N 1.314 121.722 120.400 0.014 0.000 2.708 137 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 137 D C -0.609 175.710 176.300 0.031 0.000 1.146 137 D CA 1.241 55.252 54.000 0.019 0.000 0.662 137 D CB -0.367 40.442 40.800 0.015 0.000 1.059 137 D HN 0.558 nan 8.370 nan 0.000 0.428 138 E N 0.194 120.412 120.200 0.030 0.000 2.331 138 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 138 E C -1.126 175.480 176.600 0.009 0.000 0.895 138 E CA -0.748 55.681 56.400 0.048 0.000 0.753 138 E CB 1.763 31.506 29.700 0.071 0.000 1.216 138 E HN -0.070 nan 8.360 nan 0.000 0.434 139 K N 2.929 123.331 120.400 0.003 0.000 2.328 139 K HA 0.552 4.872 4.320 -0.000 0.000 0.246 139 K C -0.768 175.670 176.600 -0.269 0.000 0.955 139 K CA -0.756 55.425 56.287 -0.178 0.000 0.817 139 K CB 1.835 34.155 32.500 -0.299 0.000 1.208 139 K HN 0.413 nan 8.250 nan 0.000 0.432 140 I N 2.314 122.605 120.570 -0.464 0.000 2.377 140 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 140 I C -1.128 174.609 176.117 -0.632 0.000 0.987 140 I CA -0.814 60.178 61.300 -0.513 0.000 1.185 140 I CB 0.824 38.512 38.000 -0.520 0.000 1.341 140 I HN 0.436 nan 8.210 nan 0.000 0.455 141 Y N 6.029 126.196 120.300 -0.222 0.000 2.350 141 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 141 Y C -0.163 175.616 175.900 -0.202 0.000 0.961 141 Y CA -0.706 57.262 58.100 -0.220 0.000 1.100 141 Y CB 1.660 40.006 38.460 -0.189 0.000 1.179 141 Y HN 0.317 nan 8.280 nan 0.000 0.454 142 I N 4.694 125.203 120.570 -0.103 0.000 2.371 142 I HA 0.246 4.416 4.170 -0.000 0.000 0.282 142 I C -0.362 175.700 176.117 -0.092 0.000 1.031 142 I CA -0.542 60.729 61.300 -0.050 0.000 1.180 142 I CB 0.405 38.378 38.000 -0.044 0.000 1.336 142 I HN 0.603 nan 8.210 nan 0.000 0.467 143 H N 5.766 124.862 119.070 0.043 0.000 2.511 143 H HA 0.376 4.932 4.556 -0.000 0.000 0.346 143 H C -0.444 174.896 175.328 0.020 0.000 1.128 143 H CA -0.430 55.635 56.048 0.027 0.000 1.342 143 H CB 1.568 31.338 29.762 0.014 0.000 1.470 143 H HN 0.388 nan 8.280 nan 0.000 0.546 144 K N 2.249 122.726 120.400 0.128 0.000 2.213 144 K HA 0.400 4.720 4.320 -0.000 0.000 0.270 144 K C -0.393 176.254 176.600 0.078 0.000 1.002 144 K CA -0.605 55.733 56.287 0.085 0.000 0.868 144 K CB 1.774 34.305 32.500 0.052 0.000 1.093 144 K HN 0.364 nan 8.250 nan 0.000 0.454 145 V N 0.090 120.045 119.914 0.068 0.000 3.102 145 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 145 V C -2.835 173.293 176.094 0.057 0.000 1.135 145 V CA -3.059 59.270 62.300 0.048 0.000 1.022 145 V CB 1.664 33.507 31.823 0.033 0.000 1.056 145 V HN 0.501 nan 8.190 nan 0.000 0.436 146 P HA 0.352 nan 4.420 nan 0.000 0.270 146 P C 0.357 177.704 177.300 0.079 0.000 1.223 146 P CA -0.191 62.957 63.100 0.080 0.000 0.785 146 P CB 0.556 32.305 31.700 0.082 0.000 0.923 147 R N 1.181 121.740 120.500 0.097 0.000 2.062 147 R HA 0.165 4.505 4.340 -0.000 0.000 0.229 147 R C 1.340 177.679 176.300 0.065 0.000 1.128 147 R CA 1.408 57.554 56.100 0.077 0.000 0.960 147 R CB -0.683 29.667 30.300 0.084 0.000 0.855 147 R HN 0.774 nan 8.270 nan 0.000 0.432 148 G N 0.098 108.947 108.800 0.081 0.000 2.113 148 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.082 148 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.082 148 G C -1.077 173.867 174.900 0.073 0.000 1.155 148 G CA -0.206 44.934 45.100 0.067 0.000 1.241 148 G HN 0.213 nan 8.290 nan 0.000 0.453 149 V N 1.638 121.579 119.914 0.045 0.000 2.432 149 V HA 0.718 4.838 4.120 -0.000 0.000 0.275 149 V C -0.065 176.060 176.094 0.051 0.000 1.043 149 V CA -0.502 61.822 62.300 0.040 0.000 0.925 149 V CB 1.042 32.873 31.823 0.013 0.000 0.985 149 V HN 0.959 nan 8.190 nan 0.000 0.466 150 V N 7.052 127.010 119.914 0.074 0.000 2.398 150 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 150 V C 0.115 176.254 176.094 0.075 0.000 1.026 150 V CA -0.535 61.824 62.300 0.097 0.000 0.868 150 V CB 1.695 33.626 31.823 0.180 0.000 0.982 150 V HN 0.761 nan 8.190 nan 0.000 0.443 151 V N 4.394 124.345 119.914 0.062 0.000 2.432 151 V HA 0.536 4.656 4.120 -0.000 0.000 0.271 151 V C 0.886 177.023 176.094 0.072 0.000 1.046 151 V CA -0.052 62.281 62.300 0.055 0.000 0.945 151 V CB 1.359 33.205 31.823 0.038 0.000 0.992 151 V HN 0.975 nan 8.190 nan 0.000 0.471 152 G N 5.484 114.328 108.800 0.073 0.000 2.335 152 G HA2 0.682 4.642 3.960 -0.000 0.000 0.316 152 G HA3 0.682 4.642 3.960 -0.000 0.000 0.316 152 G C -0.830 174.107 174.900 0.063 0.000 1.129 152 G CA -0.421 44.725 45.100 0.077 0.000 0.899 152 G HN 0.631 nan 8.290 nan 0.000 0.448 153 I N 2.484 123.089 120.570 0.059 0.000 2.382 153 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 153 I C 0.720 176.868 176.117 0.051 0.000 1.002 153 I CA -0.599 60.735 61.300 0.056 0.000 1.135 153 I CB 2.195 40.227 38.000 0.052 0.000 1.288 153 I HN 0.587 nan 8.210 nan 0.000 0.448 154 T N 2.678 117.267 114.554 0.057 0.000 2.897 154 T HA 0.863 5.213 4.350 -0.000 0.000 0.278 154 T C -0.040 174.690 174.700 0.049 0.000 0.981 154 T CA -0.769 61.361 62.100 0.051 0.000 0.973 154 T CB 1.909 70.815 68.868 0.063 0.000 1.092 154 T HN 0.563 nan 8.240 nan 0.000 0.543 155 A N 0.244 123.080 122.820 0.026 0.000 2.322 155 A HA 0.585 4.905 4.320 -0.000 0.000 0.327 155 A C 0.938 178.535 177.584 0.022 0.000 1.134 155 A CA -1.135 50.873 52.037 -0.048 0.000 0.831 155 A CB 0.583 19.481 19.000 -0.170 0.000 1.288 155 A HN 1.094 nan 8.150 nan 0.000 0.472 156 W N 1.378 122.737 121.300 0.099 0.000 2.699 156 W HA -0.087 4.573 4.660 -0.000 0.000 0.249 156 W C 0.899 177.460 176.519 0.070 0.000 1.280 156 W CA 0.914 58.306 57.345 0.078 0.000 1.345 156 W CB -0.543 28.951 29.460 0.056 0.000 1.128 156 W HN 0.863 nan 8.180 nan 0.000 0.642 157 N N 1.494 120.210 118.700 0.026 0.000 2.300 157 N HA -0.138 4.602 4.740 -0.000 0.000 0.179 157 N C -0.208 175.178 175.510 -0.207 0.000 1.016 157 N CA 0.664 53.716 53.050 0.004 0.000 0.876 157 N CB -1.043 37.377 38.487 -0.113 0.000 0.979 157 N HN 0.103 nan 8.380 nan 0.000 0.432 158 F N -0.066 119.927 119.950 0.071 0.000 2.794 158 F HA 0.425 4.952 4.527 -0.000 0.000 0.353 158 F C -1.920 173.923 175.800 0.072 0.000 1.371 158 F CA -1.877 56.168 58.000 0.075 0.000 1.173 158 F CB 2.234 41.272 39.000 0.063 0.000 1.693 158 F HN -0.142 nan 8.300 nan 0.000 0.606 159 P HA -0.121 nan 4.420 nan 0.000 0.218 159 P C 1.866 179.249 177.300 0.138 0.000 1.149 159 P CA 1.206 64.401 63.100 0.158 0.000 0.817 159 P CB 0.645 32.432 31.700 0.144 0.000 0.785 160 L N -1.132 120.180 121.223 0.150 0.000 2.102 160 L HA -0.005 4.335 4.340 -0.000 0.000 0.202 160 L C 2.356 179.299 176.870 0.122 0.000 1.076 160 L CA 1.554 56.465 54.840 0.119 0.000 0.761 160 L CB -1.065 41.060 42.059 0.110 0.000 0.921 160 L HN -0.042 nan 8.230 nan 0.000 0.444 161 A N 0.110 123.044 122.820 0.191 0.000 1.933 161 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 161 A C 2.163 179.769 177.584 0.037 0.000 1.175 161 A CA 1.197 53.356 52.037 0.203 0.000 0.628 161 A CB -0.579 18.565 19.000 0.239 0.000 0.814 161 A HN 0.385 nan 8.150 nan 0.000 0.444 162 L N -0.857 120.383 121.223 0.028 0.000 2.141 162 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 162 L C 3.062 179.880 176.870 -0.086 0.000 1.094 162 L CA 0.872 55.668 54.840 -0.073 0.000 0.763 162 L CB -0.597 41.470 42.059 0.013 0.000 0.908 162 L HN 0.440 nan 8.230 nan 0.000 0.437 163 A N 0.635 123.447 122.820 -0.013 0.000 1.858 163 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 163 A C 2.446 180.004 177.584 -0.043 0.000 1.190 163 A CA 1.774 53.810 52.037 -0.001 0.000 0.617 163 A CB -1.394 17.634 19.000 0.045 0.000 0.827 163 A HN 0.408 nan 8.150 nan 0.000 0.443 164 G N -0.673 108.100 108.800 -0.045 0.000 2.469 164 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 164 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 164 G C 1.727 176.515 174.900 -0.188 0.000 1.150 164 G CA 1.173 46.247 45.100 -0.044 0.000 0.763 164 G HN 0.572 nan 8.290 nan 0.000 0.561 165 R N 0.378 120.526 120.500 -0.587 0.000 2.159 165 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 165 R C 2.218 178.276 176.300 -0.403 0.000 1.131 165 R CA 1.564 57.022 56.100 -1.071 0.000 0.982 165 R CB -0.102 29.354 30.300 -1.406 0.000 0.868 165 R HN 0.328 nan 8.270 nan 0.000 0.453 166 K N -0.765 119.508 120.400 -0.212 0.000 2.313 166 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 166 K C 1.811 178.357 176.600 -0.089 0.000 1.061 166 K CA -0.029 56.218 56.287 -0.067 0.000 0.980 166 K CB 0.302 32.815 32.500 0.020 0.000 0.888 166 K HN 0.021 nan 8.250 nan 0.000 0.502 167 I N 1.336 121.874 120.570 -0.053 0.000 2.113 167 I HA -0.138 4.032 4.170 -0.000 0.000 0.238 167 I C 2.403 178.507 176.117 -0.021 0.000 1.070 167 I CA 1.639 62.942 61.300 0.005 0.000 1.332 167 I CB -1.767 36.297 38.000 0.107 0.000 1.044 167 I HN 0.209 nan 8.210 nan 0.000 0.402 168 G N 2.931 111.718 108.800 -0.021 0.000 2.628 168 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 168 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 168 G C -0.407 174.449 174.900 -0.074 0.000 1.240 168 G CA 1.357 46.458 45.100 0.002 0.000 0.792 168 G HN 0.338 nan 8.290 nan 0.000 0.593 169 P HA -0.022 nan 4.420 nan 0.000 0.217 169 P C 1.998 178.936 177.300 -0.604 0.000 1.150 169 P CA 2.057 64.933 63.100 -0.374 0.000 0.832 169 P CB -0.177 31.230 31.700 -0.487 0.000 0.787 170 A N 0.311 122.694 122.820 -0.728 0.000 1.873 170 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 170 A C 2.456 180.032 177.584 -0.014 0.000 1.186 170 A CA 1.342 53.156 52.037 -0.372 0.000 0.616 170 A CB -1.465 17.459 19.000 -0.127 0.000 0.823 170 A HN 0.108 nan 8.150 nan 0.000 0.442 171 L N -1.289 119.963 121.223 0.049 0.000 2.095 171 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 171 L C 2.462 179.564 176.870 0.388 0.000 1.080 171 L CA 0.820 55.833 54.840 0.288 0.000 0.759 171 L CB -0.530 41.646 42.059 0.195 0.000 0.914 171 L HN 0.350 nan 8.230 nan 0.000 0.439 172 I N 0.786 121.460 120.570 0.173 0.000 2.315 172 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 172 I C 2.320 178.447 176.117 0.016 0.000 1.125 172 I CA 1.903 63.249 61.300 0.076 0.000 1.392 172 I CB -0.240 37.769 38.000 0.015 0.000 1.065 172 I HN 0.331 nan 8.210 nan 0.000 0.424 173 T N -2.438 112.143 114.554 0.043 0.000 3.169 173 T HA 0.375 4.725 4.350 -0.000 0.000 0.250 173 T C 1.418 176.148 174.700 0.051 0.000 1.111 173 T CA 0.236 62.359 62.100 0.039 0.000 1.010 173 T CB -0.361 68.556 68.868 0.082 0.000 0.984 173 T HN 0.594 nan 8.240 nan 0.000 0.537 174 G N 1.481 110.321 108.800 0.067 0.000 2.141 174 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 174 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 174 G C -0.070 174.996 174.900 0.277 0.000 0.982 174 G CA -0.305 44.808 45.100 0.022 0.000 0.662 174 G HN 0.592 nan 8.290 nan 0.000 0.527 175 N N 0.692 119.578 118.700 0.311 0.000 2.463 175 N HA 0.556 5.296 4.740 -0.000 0.000 0.270 175 N C 0.702 176.370 175.510 0.264 0.000 1.205 175 N CA 0.695 53.901 53.050 0.260 0.000 0.974 175 N CB 1.113 39.720 38.487 0.201 0.000 1.197 175 N HN 0.532 nan 8.380 nan 0.000 0.504 176 T N -2.478 112.146 114.554 0.116 0.000 2.948 176 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 176 T C -0.063 174.629 174.700 -0.014 0.000 1.019 176 T CA -0.857 61.217 62.100 -0.045 0.000 1.013 176 T CB 1.535 70.350 68.868 -0.088 0.000 1.117 176 T HN 0.442 nan 8.240 nan 0.000 0.533 177 M N 1.907 121.472 119.600 -0.059 0.000 2.259 177 M HA 0.561 5.041 4.480 -0.000 0.000 0.304 177 M C -1.871 174.422 176.300 -0.011 0.000 1.019 177 M CA -0.845 54.448 55.300 -0.012 0.000 0.922 177 M CB 1.795 34.392 32.600 -0.004 0.000 1.600 177 M HN 0.528 nan 8.290 nan 0.000 0.433 178 V N 5.877 125.798 119.914 0.012 0.000 2.334 178 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 178 V C -0.578 175.539 176.094 0.039 0.000 1.040 178 V CA -0.701 61.612 62.300 0.021 0.000 0.866 178 V CB 0.903 32.736 31.823 0.017 0.000 1.019 178 V HN 0.720 nan 8.190 nan 0.000 0.468 179 L N 5.711 126.963 121.223 0.048 0.000 2.289 179 L HA 0.563 4.903 4.340 -0.000 0.000 0.285 179 L C -0.156 176.754 176.870 0.067 0.000 1.049 179 L CA -0.015 54.860 54.840 0.059 0.000 0.804 179 L CB 1.162 43.258 42.059 0.062 0.000 1.195 179 L HN 0.648 nan 8.230 nan 0.000 0.428 180 K N 7.170 127.610 120.400 0.067 0.000 2.535 180 K HA 0.586 4.905 4.320 -0.000 0.000 0.253 180 K C -2.746 173.901 176.600 0.078 0.000 0.953 180 K CA -1.740 54.590 56.287 0.071 0.000 0.863 180 K CB 1.603 34.140 32.500 0.063 0.000 1.111 180 K HN 0.380 nan 8.250 nan 0.000 0.431 181 P HA 0.106 nan 4.420 nan 0.000 0.279 181 P C -0.585 176.777 177.300 0.104 0.000 1.276 181 P CA -0.392 62.767 63.100 0.099 0.000 0.801 181 P CB 0.524 32.287 31.700 0.106 0.000 1.127 182 T N -2.449 112.183 114.554 0.130 0.000 2.926 182 T HA 0.043 4.393 4.350 -0.000 0.000 0.307 182 T C 1.405 176.171 174.700 0.109 0.000 1.059 182 T CA -0.313 61.873 62.100 0.145 0.000 1.122 182 T CB 0.058 69.071 68.868 0.242 0.000 0.972 182 T HN 0.562 nan 8.240 nan 0.000 0.545 183 Q N 0.595 120.446 119.800 0.085 0.000 2.364 183 Q HA -0.172 4.168 4.340 -0.000 0.000 0.209 183 Q C 1.662 177.678 176.000 0.027 0.000 0.977 183 Q CA 1.483 57.317 55.803 0.050 0.000 0.885 183 Q CB -0.180 28.580 28.738 0.037 0.000 0.941 183 Q HN 0.829 nan 8.270 nan 0.000 0.464 184 E N 1.495 121.716 120.200 0.035 0.000 2.076 184 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 184 E C 0.125 176.729 176.600 0.006 0.000 0.979 184 E CA 1.587 57.973 56.400 -0.024 0.000 0.807 184 E CB 0.483 30.128 29.700 -0.091 0.000 0.761 184 E HN 0.503 nan 8.360 nan 0.000 0.454 185 T N -2.089 112.514 114.554 0.083 0.000 3.305 185 T HA 0.353 4.703 4.350 -0.000 0.000 0.348 185 T C -2.561 172.205 174.700 0.109 0.000 1.394 185 T CA -1.464 60.695 62.100 0.098 0.000 1.549 185 T CB 1.525 70.488 68.868 0.158 0.000 0.962 185 T HN -0.072 nan 8.240 nan 0.000 0.609 186 P HA 0.379 nan 4.420 nan 0.000 0.282 186 P C 1.030 178.401 177.300 0.119 0.000 1.327 186 P CA -0.318 62.842 63.100 0.100 0.000 0.949 186 P CB 0.488 32.238 31.700 0.083 0.000 1.445 187 L N -0.537 120.768 121.223 0.137 0.000 2.200 187 L HA 0.219 4.559 4.340 -0.000 0.000 0.200 187 L C 2.540 179.531 176.870 0.202 0.000 1.072 187 L CA 1.143 56.106 54.840 0.204 0.000 0.787 187 L CB -1.206 41.028 42.059 0.292 0.000 0.957 187 L HN -0.155 nan 8.230 nan 0.000 0.459 188 A N -0.153 122.772 122.820 0.176 0.000 2.070 188 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 188 A C 2.268 179.907 177.584 0.093 0.000 1.159 188 A CA 2.144 54.247 52.037 0.109 0.000 0.656 188 A CB -0.751 18.306 19.000 0.096 0.000 0.800 188 A HN 0.401 nan 8.150 nan 0.000 0.453 189 T N -0.810 113.809 114.554 0.107 0.000 2.937 189 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 189 T C 1.932 176.692 174.700 0.100 0.000 1.051 189 T CA 1.616 63.774 62.100 0.097 0.000 1.141 189 T CB -0.334 68.595 68.868 0.102 0.000 0.879 189 T HN 0.502 nan 8.240 nan 0.000 0.459 190 T N 1.796 116.428 114.554 0.129 0.000 2.881 190 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 190 T C 1.857 176.666 174.700 0.183 0.000 1.068 190 T CA 1.124 63.331 62.100 0.178 0.000 1.131 190 T CB -0.185 68.806 68.868 0.205 0.000 0.871 190 T HN 0.365 nan 8.240 nan 0.000 0.479 191 E N 0.786 121.053 120.200 0.112 0.000 2.347 191 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 191 E C 1.863 178.486 176.600 0.038 0.000 1.008 191 E CA 0.404 56.849 56.400 0.075 0.000 0.852 191 E CB -0.476 29.238 29.700 0.024 0.000 0.783 191 E HN 0.452 nan 8.360 nan 0.000 0.505 192 L N -0.613 120.623 121.223 0.022 0.000 2.131 192 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 192 L C 2.355 179.144 176.870 -0.136 0.000 1.092 192 L CA 1.081 55.948 54.840 0.045 0.000 0.759 192 L CB -0.753 41.380 42.059 0.124 0.000 0.903 192 L HN 0.352 nan 8.230 nan 0.000 0.435 193 G N 0.181 108.672 108.800 -0.515 0.000 2.476 193 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 193 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 193 G C 1.683 175.900 174.900 -1.139 0.000 1.164 193 G CA 1.089 45.210 45.100 -1.632 0.000 0.768 193 G HN 0.353 nan 8.290 nan 0.000 0.560 194 R N 0.384 120.642 120.500 -0.403 0.000 2.083 194 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 194 R C 2.544 178.829 176.300 -0.025 0.000 1.137 194 R CA 1.691 57.772 56.100 -0.032 0.000 0.951 194 R CB -0.411 29.980 30.300 0.151 0.000 0.851 194 R HN 0.454 nan 8.270 nan 0.000 0.434 195 I N 1.028 121.603 120.570 0.009 0.000 2.315 195 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 195 I C 2.689 178.887 176.117 0.135 0.000 1.117 195 I CA 1.033 62.411 61.300 0.129 0.000 1.404 195 I CB -0.440 37.686 38.000 0.210 0.000 1.071 195 I HN 0.282 nan 8.210 nan 0.000 0.419 196 A N 0.878 123.645 122.820 -0.088 0.000 1.908 196 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 196 A C 2.439 179.875 177.584 -0.247 0.000 1.181 196 A CA 1.693 53.401 52.037 -0.548 0.000 0.627 196 A CB -0.493 18.059 19.000 -0.748 0.000 0.818 196 A HN 0.281 nan 8.150 nan 0.000 0.445 197 K N -0.343 119.993 120.400 -0.106 0.000 2.057 197 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 197 K C 1.872 178.476 176.600 0.007 0.000 1.050 197 K CA 1.614 57.898 56.287 -0.005 0.000 0.935 197 K CB -0.158 32.395 32.500 0.088 0.000 0.715 197 K HN 0.684 nan 8.250 nan 0.000 0.439 198 E N -0.164 120.051 120.200 0.026 0.000 2.150 198 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 198 E C 1.780 178.410 176.600 0.050 0.000 0.985 198 E CA 0.818 57.245 56.400 0.045 0.000 0.814 198 E CB -0.003 29.735 29.700 0.063 0.000 0.752 198 E HN 0.291 nan 8.360 nan 0.000 0.466 199 A N 0.457 123.310 122.820 0.054 0.000 2.014 199 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 199 A C 1.898 179.508 177.584 0.042 0.000 1.163 199 A CA 1.201 53.284 52.037 0.077 0.000 0.652 199 A CB -0.198 18.892 19.000 0.149 0.000 0.808 199 A HN 0.367 nan 8.150 nan 0.000 0.449 200 G N -2.363 106.439 108.800 0.003 0.000 2.159 200 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.170 200 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.170 200 G C -0.135 174.762 174.900 -0.004 0.000 1.007 200 G CA -0.092 45.015 45.100 0.012 0.000 0.672 200 G HN 0.327 nan 8.290 nan 0.000 0.507 201 L N 2.271 123.445 121.223 -0.081 0.000 2.513 201 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 201 L C -1.376 175.420 176.870 -0.123 0.000 1.187 201 L CA -0.821 53.927 54.840 -0.153 0.000 0.895 201 L CB 0.193 42.042 42.059 -0.350 0.000 1.147 201 L HN -0.024 nan 8.230 nan 0.000 0.483 202 P HA 0.011 nan 4.420 nan 0.000 0.266 202 P C -0.923 176.301 177.300 -0.126 0.000 1.195 202 P CA -0.323 62.744 63.100 -0.054 0.000 0.768 202 P CB 0.321 32.043 31.700 0.037 0.000 0.838 203 D N 1.534 121.876 120.400 -0.098 0.000 2.506 203 D HA 0.203 4.843 4.640 -0.000 0.000 0.234 203 D C 1.681 177.892 176.300 -0.148 0.000 1.143 203 D CA 1.849 55.770 54.000 -0.133 0.000 0.871 203 D CB -0.066 40.658 40.800 -0.127 0.000 1.190 203 D HN 0.678 nan 8.370 nan 0.000 0.459 204 G N 0.568 109.262 108.800 -0.177 0.000 2.205 204 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 204 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 204 G C 1.204 175.997 174.900 -0.179 0.000 0.980 204 G CA 0.321 45.325 45.100 -0.159 0.000 0.632 204 G HN 0.442 nan 8.290 nan 0.000 0.533 205 V N -0.288 119.465 119.914 -0.269 0.000 2.379 205 V HA 0.253 4.373 4.120 -0.000 0.000 0.245 205 V C 1.165 177.042 176.094 -0.360 0.000 1.044 205 V CA 1.973 64.000 62.300 -0.455 0.000 1.036 205 V CB 0.038 31.337 31.823 -0.873 0.000 0.664 205 V HN 0.510 nan 8.190 nan 0.000 0.453 206 L N 1.739 122.805 121.223 -0.263 0.000 2.372 206 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 206 L C -0.711 176.165 176.870 0.010 0.000 0.989 206 L CA -0.108 54.646 54.840 -0.144 0.000 0.841 206 L CB 1.174 43.114 42.059 -0.198 0.000 1.225 206 L HN 0.163 nan 8.230 nan 0.000 0.414 207 N N 4.253 122.967 118.700 0.023 0.000 2.361 207 N HA 0.587 5.327 4.740 -0.000 0.000 0.302 207 N C -1.330 174.251 175.510 0.118 0.000 1.074 207 N CA -0.573 52.531 53.050 0.091 0.000 0.850 207 N CB 2.775 41.262 38.487 0.000 0.000 1.228 207 N HN 0.297 nan 8.380 nan 0.000 0.491 208 V N 2.474 122.502 119.914 0.189 0.000 2.378 208 V HA 0.467 4.587 4.120 -0.000 0.000 0.288 208 V C 0.149 176.328 176.094 0.142 0.000 1.016 208 V CA -0.724 61.668 62.300 0.153 0.000 0.840 208 V CB 1.540 33.461 31.823 0.164 0.000 0.994 208 V HN 0.610 nan 8.190 nan 0.000 0.431 209 I N 4.209 124.840 120.570 0.101 0.000 2.693 209 I HA 0.631 4.801 4.170 -0.000 0.000 0.303 209 I C -0.662 175.506 176.117 0.086 0.000 1.025 209 I CA -0.445 60.907 61.300 0.086 0.000 1.086 209 I CB 2.144 40.178 38.000 0.057 0.000 1.268 209 I HN 0.581 nan 8.210 nan 0.000 0.440 210 N N 2.850 121.598 118.700 0.080 0.000 2.380 210 N HA 0.822 5.562 4.740 -0.000 0.000 0.290 210 N C -0.343 175.201 175.510 0.058 0.000 1.236 210 N CA 0.300 53.394 53.050 0.074 0.000 0.780 210 N CB 2.198 40.735 38.487 0.083 0.000 1.438 210 N HN 1.001 nan 8.380 nan 0.000 0.491 211 G N -0.611 108.221 108.800 0.053 0.000 2.295 211 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.195 211 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.195 211 G C -0.889 174.037 174.900 0.043 0.000 1.269 211 G CA -0.163 44.963 45.100 0.043 0.000 1.170 211 G HN 0.756 nan 8.290 nan 0.000 0.511 212 T N -1.060 113.517 114.554 0.037 0.000 2.882 212 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 212 T C 1.662 176.385 174.700 0.039 0.000 0.992 212 T CA 0.758 62.879 62.100 0.036 0.000 1.076 212 T CB 1.439 70.324 68.868 0.028 0.000 0.961 212 T HN 1.951 nan 8.240 nan 0.000 0.490 213 G N 1.311 110.137 108.800 0.043 0.000 2.422 213 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 213 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 213 G C 1.634 176.556 174.900 0.037 0.000 1.140 213 G CA 0.755 45.881 45.100 0.044 0.000 0.775 213 G HN 0.921 nan 8.290 nan 0.000 0.545 214 S N -0.429 115.290 115.700 0.032 0.000 2.461 214 S HA 0.102 4.572 4.470 -0.000 0.000 0.228 214 S C 1.886 176.501 174.600 0.026 0.000 1.005 214 S CA 1.028 59.245 58.200 0.028 0.000 0.942 214 S CB 0.269 63.483 63.200 0.024 0.000 0.776 214 S HN 0.137 nan 8.310 nan 0.000 0.514 215 V N 0.480 120.410 119.914 0.027 0.000 2.840 215 V HA 0.121 4.241 4.120 -0.000 0.000 0.234 215 V C 2.380 178.491 176.094 0.027 0.000 1.159 215 V CA 0.591 62.906 62.300 0.025 0.000 1.194 215 V CB -0.412 31.424 31.823 0.022 0.000 0.971 215 V HN 0.344 nan 8.190 nan 0.000 0.494 216 V N 1.460 121.392 119.914 0.030 0.000 2.244 216 V HA -0.107 4.013 4.120 -0.000 0.000 0.244 216 V C 2.714 178.828 176.094 0.034 0.000 1.042 216 V CA 2.475 64.794 62.300 0.032 0.000 1.006 216 V CB -1.527 30.318 31.823 0.037 0.000 0.641 216 V HN 0.585 nan 8.190 nan 0.000 0.446 217 G N -0.910 107.913 108.800 0.038 0.000 2.491 217 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.218 217 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.218 217 G C 1.521 176.442 174.900 0.035 0.000 1.180 217 G CA 0.816 45.940 45.100 0.039 0.000 0.774 217 G HN 0.432 nan 8.290 nan 0.000 0.562 218 Q N -0.025 119.795 119.800 0.034 0.000 2.170 218 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 218 Q C 2.836 178.856 176.000 0.034 0.000 0.976 218 Q CA 1.643 57.466 55.803 0.034 0.000 0.858 218 Q CB -0.658 28.099 28.738 0.031 0.000 0.907 218 Q HN 0.474 nan 8.270 nan 0.000 0.433 219 T N 1.511 116.083 114.554 0.031 0.000 2.812 219 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 219 T C 2.082 176.798 174.700 0.026 0.000 1.042 219 T CA 0.620 62.737 62.100 0.029 0.000 1.140 219 T CB -0.166 68.716 68.868 0.023 0.000 0.870 219 T HN 0.177 nan 8.240 nan 0.000 0.445 220 L N 0.589 121.827 121.223 0.025 0.000 2.012 220 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 220 L C 2.813 179.696 176.870 0.021 0.000 1.073 220 L CA 1.170 56.022 54.840 0.020 0.000 0.748 220 L CB -0.782 41.292 42.059 0.025 0.000 0.891 220 L HN 0.387 nan 8.230 nan 0.000 0.431 221 C N -0.647 118.670 119.300 0.030 0.000 2.446 221 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 221 C C 2.560 177.582 174.990 0.054 0.000 1.366 221 C CA 0.202 59.240 59.018 0.033 0.000 1.763 221 C CB -0.722 27.037 27.740 0.031 0.000 1.929 221 C HN 0.490 nan 8.230 nan 0.000 0.509 222 E N 0.597 120.837 120.200 0.065 0.000 2.216 222 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 222 E C 1.098 177.786 176.600 0.146 0.000 0.988 222 E CA 0.254 56.723 56.400 0.115 0.000 0.834 222 E CB 0.025 29.780 29.700 0.093 0.000 0.772 222 E HN 0.427 nan 8.360 nan 0.000 0.479 223 S N 1.231 116.954 115.700 0.038 0.000 2.549 223 S HA 0.033 4.503 4.470 -0.000 0.000 0.283 223 S C -1.645 172.808 174.600 -0.245 0.000 1.320 223 S CA -1.419 56.745 58.200 -0.060 0.000 1.058 223 S CB 0.795 63.965 63.200 -0.050 0.000 0.882 223 S HN -0.042 nan 8.310 nan 0.000 0.498 224 P HA 0.004 nan 4.420 nan 0.000 0.230 224 P C 1.240 178.311 177.300 -0.381 0.000 1.158 224 P CA 0.738 63.306 63.100 -0.886 0.000 0.769 224 P CB -0.010 31.076 31.700 -1.023 0.000 0.807 225 I N -0.513 119.921 120.570 -0.225 0.000 2.353 225 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 225 I C 0.654 176.719 176.117 -0.086 0.000 1.119 225 I CA 0.877 62.103 61.300 -0.123 0.000 1.417 225 I CB -1.011 36.940 38.000 -0.081 0.000 1.078 225 I HN -0.109 nan 8.210 nan 0.000 0.421 226 T N 2.960 117.464 114.554 -0.083 0.000 2.799 226 T HA 0.060 4.410 4.350 -0.000 0.000 0.296 226 T C 1.014 175.694 174.700 -0.032 0.000 0.947 226 T CA -0.107 61.970 62.100 -0.038 0.000 1.141 226 T CB 0.876 69.731 68.868 -0.021 0.000 0.891 226 T HN 0.084 nan 8.240 nan 0.000 0.533 227 K N 2.438 122.835 120.400 -0.005 0.000 2.358 227 K HA 0.348 4.668 4.320 -0.000 0.000 0.197 227 K C 0.142 176.750 176.600 0.013 0.000 1.025 227 K CA 0.112 56.401 56.287 0.005 0.000 1.104 227 K CB 0.403 32.913 32.500 0.017 0.000 0.855 227 K HN 0.651 nan 8.250 nan 0.000 0.531 228 M N 0.897 120.504 119.600 0.013 0.000 2.529 228 M HA 0.231 4.711 4.480 -0.000 0.000 0.291 228 M C -2.058 174.248 176.300 0.010 0.000 1.093 228 M CA -0.398 54.903 55.300 0.002 0.000 0.890 228 M CB 1.324 33.927 32.600 0.004 0.000 1.794 228 M HN -0.225 nan 8.290 nan 0.000 0.524 229 I N 2.508 123.073 120.570 -0.009 0.000 2.389 229 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 229 I C -0.152 175.972 176.117 0.011 0.000 0.999 229 I CA -0.504 60.801 61.300 0.009 0.000 1.129 229 I CB 1.352 39.352 38.000 -0.000 0.000 1.288 229 I HN 0.701 nan 8.210 nan 0.000 0.444 230 T N 7.944 122.526 114.554 0.047 0.000 2.756 230 T HA 0.550 4.900 4.350 -0.000 0.000 0.290 230 T C -0.545 174.195 174.700 0.067 0.000 0.985 230 T CA -0.467 61.670 62.100 0.061 0.000 0.955 230 T CB 0.665 69.609 68.868 0.125 0.000 0.930 230 T HN 0.580 nan 8.240 nan 0.000 0.451 231 M N 4.644 124.281 119.600 0.062 0.000 2.393 231 M HA 0.451 4.931 4.480 -0.000 0.000 0.299 231 M C -1.489 174.843 176.300 0.053 0.000 1.103 231 M CA -0.291 55.042 55.300 0.055 0.000 0.910 231 M CB 2.085 34.715 32.600 0.051 0.000 1.659 231 M HN 0.568 nan 8.290 nan 0.000 0.445 232 T N 3.572 118.146 114.554 0.034 0.000 2.786 232 T HA 0.845 5.195 4.350 -0.000 0.000 0.283 232 T C 0.009 174.702 174.700 -0.011 0.000 0.992 232 T CA -0.337 61.773 62.100 0.017 0.000 0.954 232 T CB 1.535 70.404 68.868 0.003 0.000 0.934 232 T HN 0.940 nan 8.240 nan 0.000 0.440 233 G N 1.650 110.434 108.800 -0.027 0.000 2.500 233 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 233 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 233 G C -0.558 174.287 174.900 -0.091 0.000 1.242 233 G CA -0.390 44.666 45.100 -0.073 0.000 0.859 233 G HN 0.837 nan 8.290 nan 0.000 0.481 234 S N -0.712 114.941 115.700 -0.077 0.000 2.593 234 S HA 0.386 4.856 4.470 -0.000 0.000 0.269 234 S C 1.410 176.018 174.600 0.013 0.000 1.334 234 S CA 1.046 59.210 58.200 -0.060 0.000 1.015 234 S CB 1.175 64.358 63.200 -0.028 0.000 0.912 234 S HN 0.718 nan 8.310 nan 0.000 0.541 235 T N 2.020 116.605 114.554 0.052 0.000 2.737 235 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 235 T C 1.859 176.590 174.700 0.052 0.000 1.040 235 T CA 1.758 63.909 62.100 0.084 0.000 1.142 235 T CB -0.662 68.287 68.868 0.137 0.000 0.861 235 T HN 0.576 nan 8.240 nan 0.000 0.456 236 V N 1.668 121.608 119.914 0.043 0.000 2.295 236 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 236 V C 2.863 178.977 176.094 0.033 0.000 1.049 236 V CA 1.704 64.024 62.300 0.033 0.000 1.024 236 V CB -1.385 30.458 31.823 0.033 0.000 0.648 236 V HN 0.521 nan 8.190 nan 0.000 0.447 237 A N 0.777 123.619 122.820 0.037 0.000 1.970 237 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 237 A C 2.394 180.008 177.584 0.050 0.000 1.170 237 A CA 1.368 53.430 52.037 0.041 0.000 0.645 237 A CB -1.167 17.858 19.000 0.042 0.000 0.816 237 A HN 0.525 nan 8.150 nan 0.000 0.447 238 G N 0.450 109.284 108.800 0.056 0.000 2.513 238 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 238 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 238 G C 1.644 176.603 174.900 0.098 0.000 1.160 238 G CA 1.246 46.395 45.100 0.080 0.000 0.767 238 G HN 0.580 nan 8.290 nan 0.000 0.571 239 K N 0.098 120.536 120.400 0.063 0.000 2.148 239 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 239 K C 2.742 179.382 176.600 0.066 0.000 1.050 239 K CA 1.103 57.415 56.287 0.043 0.000 0.942 239 K CB -0.145 32.345 32.500 -0.017 0.000 0.724 239 K HN 0.450 nan 8.250 nan 0.000 0.446 240 Q N 0.779 120.611 119.800 0.053 0.000 2.016 240 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 240 Q C 2.228 178.264 176.000 0.059 0.000 0.978 240 Q CA 1.250 57.082 55.803 0.047 0.000 0.833 240 Q CB -0.266 28.495 28.738 0.037 0.000 0.895 240 Q HN 0.257 nan 8.270 nan 0.000 0.427 241 I N -0.011 120.595 120.570 0.061 0.000 2.151 241 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 241 I C 2.299 178.442 176.117 0.044 0.000 1.080 241 I CA 1.487 62.815 61.300 0.046 0.000 1.339 241 I CB -0.371 37.654 38.000 0.042 0.000 1.039 241 I HN 0.200 nan 8.210 nan 0.000 0.409 242 Y N 1.563 121.827 120.300 -0.060 0.000 2.081 242 Y HA -0.366 4.184 4.550 -0.000 0.000 0.280 242 Y C 2.611 178.459 175.900 -0.086 0.000 1.163 242 Y CA 2.086 60.120 58.100 -0.110 0.000 1.135 242 Y CB -0.352 38.018 38.460 -0.150 0.000 0.970 242 Y HN -0.030 nan 8.280 nan 0.000 0.498 243 K N -0.755 119.763 120.400 0.196 0.000 2.063 243 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 243 K C 1.990 178.622 176.600 0.052 0.000 1.048 243 K CA 2.088 58.441 56.287 0.111 0.000 0.928 243 K CB -0.512 32.022 32.500 0.057 0.000 0.713 243 K HN 0.328 nan 8.250 nan 0.000 0.442 244 T N -0.227 114.350 114.554 0.039 0.000 2.788 244 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 244 T C 1.798 176.508 174.700 0.015 0.000 1.044 244 T CA 1.554 63.670 62.100 0.026 0.000 1.139 244 T CB -0.388 68.500 68.868 0.033 0.000 0.867 244 T HN 0.461 nan 8.240 nan 0.000 0.454 245 S N 1.523 117.211 115.700 -0.020 0.000 2.481 245 S HA 0.176 4.646 4.470 -0.000 0.000 0.231 245 S C 2.316 176.886 174.600 -0.051 0.000 0.996 245 S CA 0.627 58.797 58.200 -0.049 0.000 0.942 245 S CB -0.406 62.699 63.200 -0.158 0.000 0.768 245 S HN 0.479 nan 8.310 nan 0.000 0.520 246 A N 1.927 124.719 122.820 -0.048 0.000 1.933 246 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 246 A C 2.117 179.656 177.584 -0.075 0.000 1.175 246 A CA 1.749 53.758 52.037 -0.046 0.000 0.628 246 A CB -0.933 18.061 19.000 -0.010 0.000 0.814 246 A HN 0.638 nan 8.150 nan 0.000 0.444 247 E N -0.821 119.313 120.200 -0.110 0.000 2.070 247 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 247 E C 1.052 177.389 176.600 -0.438 0.000 1.004 247 E CA 1.890 58.121 56.400 -0.281 0.000 0.805 247 E CB -0.394 29.122 29.700 -0.307 0.000 0.744 247 E HN 0.704 nan 8.360 nan 0.000 0.451 248 Y N -0.787 119.500 120.300 -0.021 0.000 2.507 248 Y HA 0.374 4.924 4.550 -0.000 0.000 0.254 248 Y C 0.098 175.981 175.900 -0.028 0.000 1.171 248 Y CA 0.104 58.192 58.100 -0.020 0.000 1.238 248 Y CB 0.059 38.509 38.460 -0.016 0.000 1.148 248 Y HN -0.072 nan 8.280 nan 0.000 0.525 249 M N 0.966 120.592 119.600 0.044 0.000 2.303 249 M HA -0.231 4.249 4.480 -0.000 0.000 0.189 249 M C -0.586 175.714 176.300 -0.000 0.000 0.688 249 M CA 0.727 56.025 55.300 -0.005 0.000 0.479 249 M CB -1.548 31.051 32.600 -0.002 0.000 1.094 249 M HN 0.094 nan 8.290 nan 0.000 0.907 250 T N 1.488 116.038 114.554 -0.006 0.000 2.761 250 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 250 T C -2.032 172.619 174.700 -0.082 0.000 0.934 250 T CA -0.968 61.123 62.100 -0.015 0.000 1.091 250 T CB 0.679 69.549 68.868 0.003 0.000 0.896 250 T HN 0.140 nan 8.240 nan 0.000 0.515 251 P HA 0.103 nan 4.420 nan 0.000 0.261 251 P C -0.539 176.709 177.300 -0.086 0.000 1.183 251 P CA -0.194 62.868 63.100 -0.063 0.000 0.761 251 P CB 0.187 31.874 31.700 -0.022 0.000 0.785 252 V N 1.639 121.480 119.914 -0.122 0.000 2.555 252 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 252 V C -0.445 175.683 176.094 0.057 0.000 1.038 252 V CA -0.924 61.320 62.300 -0.093 0.000 0.887 252 V CB 2.108 33.794 31.823 -0.227 0.000 0.991 252 V HN 0.460 nan 8.190 nan 0.000 0.434 253 M N 5.991 125.625 119.600 0.056 0.000 2.125 253 M HA 0.633 5.112 4.480 -0.000 0.000 0.321 253 M C -2.130 174.246 176.300 0.127 0.000 0.983 253 M CA -0.548 54.821 55.300 0.115 0.000 0.934 253 M CB 1.239 33.851 32.600 0.021 0.000 1.542 253 M HN 0.791 nan 8.290 nan 0.000 0.424 254 L N 4.797 126.137 121.223 0.195 0.000 2.349 254 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 254 L C -0.640 176.328 176.870 0.163 0.000 0.996 254 L CA -0.754 54.187 54.840 0.169 0.000 0.825 254 L CB 1.833 44.012 42.059 0.199 0.000 1.243 254 L HN 0.573 nan 8.230 nan 0.000 0.412 255 E N 5.096 125.373 120.200 0.128 0.000 2.114 255 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 255 E C -0.498 176.167 176.600 0.108 0.000 0.896 255 E CA -0.208 56.276 56.400 0.140 0.000 0.750 255 E CB 2.273 32.069 29.700 0.160 0.000 1.121 255 E HN 0.486 nan 8.360 nan 0.000 0.413 256 L N 0.163 121.457 121.223 0.119 0.000 2.777 256 L HA 0.653 4.993 4.340 -0.000 0.000 0.241 256 L C 1.214 178.126 176.870 0.070 0.000 1.854 256 L CA -1.280 53.614 54.840 0.089 0.000 2.070 256 L CB -0.099 42.034 42.059 0.123 0.000 2.441 256 L HN 0.456 nan 8.230 nan 0.000 0.587 257 G N -1.286 107.569 108.800 0.091 0.000 2.651 257 G HA2 0.501 4.460 3.960 -0.000 0.000 0.260 257 G HA3 0.501 4.460 3.960 -0.000 0.000 0.260 257 G C -0.580 174.210 174.900 -0.183 0.000 1.216 257 G CA 0.222 45.281 45.100 -0.068 0.000 0.913 257 G HN 0.768 nan 8.290 nan 0.000 0.535 258 G N -1.088 107.389 108.800 -0.538 0.000 2.755 258 G HA2 0.459 4.419 3.960 -0.000 0.000 0.297 258 G HA3 0.459 4.419 3.960 -0.000 0.000 0.297 258 G C -1.153 173.440 174.900 -0.512 0.000 1.441 258 G CA -0.691 44.123 45.100 -0.477 0.000 0.964 258 G HN 0.538 nan 8.290 nan 0.000 0.540 259 K N 1.368 121.587 120.400 -0.302 0.000 2.655 259 K HA 0.625 4.945 4.320 -0.000 0.000 0.213 259 K C 0.494 177.118 176.600 0.040 0.000 1.126 259 K CA -0.364 55.878 56.287 -0.075 0.000 1.076 259 K CB 0.381 32.939 32.500 0.097 0.000 1.644 259 K HN 0.729 nan 8.250 nan 0.000 0.523 260 A N 3.766 126.611 122.820 0.041 0.000 2.444 260 A HA 0.328 4.648 4.320 -0.000 0.000 0.273 260 A C -2.279 175.391 177.584 0.143 0.000 1.136 260 A CA -1.044 51.062 52.037 0.114 0.000 0.799 260 A CB -0.289 18.824 19.000 0.189 0.000 1.081 260 A HN 0.420 nan 8.150 nan 0.000 0.509 261 P HA 0.342 nan 4.420 nan 0.000 0.286 261 P C -0.624 176.840 177.300 0.273 0.000 1.261 261 P CA -0.468 62.767 63.100 0.224 0.000 0.821 261 P CB 1.254 33.172 31.700 0.363 0.000 1.013 262 M N 3.622 123.335 119.600 0.187 0.000 2.294 262 M HA 0.399 4.879 4.480 -0.000 0.000 0.335 262 M C -1.227 175.165 176.300 0.153 0.000 1.079 262 M CA -1.023 54.384 55.300 0.179 0.000 0.982 262 M CB 1.620 34.233 32.600 0.021 0.000 1.651 262 M HN 0.152 nan 8.290 nan 0.000 0.437 263 V N 6.524 126.534 119.914 0.159 0.000 2.417 263 V HA 0.652 4.772 4.120 -0.000 0.000 0.291 263 V C -1.362 174.761 176.094 0.048 0.000 1.024 263 V CA -0.381 61.991 62.300 0.119 0.000 0.861 263 V CB 1.785 33.675 31.823 0.111 0.000 0.985 263 V HN 0.708 nan 8.190 nan 0.000 0.436 264 V N 8.345 128.230 119.914 -0.048 0.000 2.328 264 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 264 V C 0.470 176.542 176.094 -0.036 0.000 1.021 264 V CA -0.568 61.663 62.300 -0.115 0.000 0.838 264 V CB 1.117 32.675 31.823 -0.442 0.000 0.999 264 V HN 0.862 nan 8.190 nan 0.000 0.447 265 M N 3.155 122.756 119.600 0.001 0.000 2.159 265 M HA 0.257 4.737 4.480 -0.000 0.000 0.293 265 M C 1.402 177.663 176.300 -0.065 0.000 1.186 265 M CA -0.329 54.962 55.300 -0.015 0.000 1.073 265 M CB 0.825 33.402 32.600 -0.037 0.000 1.419 265 M HN 0.833 nan 8.290 nan 0.000 0.490 266 D N 0.163 120.425 120.400 -0.230 0.000 2.310 266 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 266 D C 0.590 176.826 176.300 -0.107 0.000 0.965 266 D CA 1.062 54.925 54.000 -0.228 0.000 0.879 266 D CB -0.514 39.958 40.800 -0.546 0.000 0.921 266 D HN 0.580 nan 8.370 nan 0.000 0.510 267 D N -0.136 120.213 120.400 -0.085 0.000 2.402 267 D HA 0.255 4.895 4.640 -0.000 0.000 0.216 267 D C 0.436 176.742 176.300 0.010 0.000 1.128 267 D CA -0.540 53.442 54.000 -0.030 0.000 0.833 267 D CB -0.356 40.426 40.800 -0.030 0.000 0.971 267 D HN 0.233 nan 8.370 nan 0.000 0.503 268 A N 0.497 123.327 122.820 0.018 0.000 2.425 268 A HA 0.178 4.498 4.320 -0.000 0.000 0.242 268 A C 0.313 177.935 177.584 0.064 0.000 1.077 268 A CA -0.343 51.733 52.037 0.064 0.000 0.781 268 A CB 0.244 19.274 19.000 0.049 0.000 1.020 268 A HN 0.172 nan 8.150 nan 0.000 0.494 269 D N 2.131 122.594 120.400 0.106 0.000 2.359 269 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 269 D C 0.931 177.247 176.300 0.028 0.000 1.264 269 D CA 0.029 54.078 54.000 0.080 0.000 0.911 269 D CB 0.321 41.191 40.800 0.117 0.000 1.056 269 D HN 0.477 nan 8.370 nan 0.000 0.499 270 L N 2.934 124.185 121.223 0.046 0.000 2.201 270 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 270 L C 1.533 178.442 176.870 0.064 0.000 1.105 270 L CA 0.743 55.639 54.840 0.093 0.000 0.775 270 L CB -0.179 41.970 42.059 0.149 0.000 0.913 270 L HN 0.279 nan 8.230 nan 0.000 0.440 271 D N 0.031 120.449 120.400 0.030 0.000 2.097 271 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 271 D C 2.111 178.418 176.300 0.011 0.000 0.984 271 D CA 0.920 54.929 54.000 0.016 0.000 0.826 271 D CB -0.060 40.755 40.800 0.025 0.000 0.973 271 D HN 0.000 nan 8.370 nan 0.000 0.460 272 K N 0.761 121.167 120.400 0.011 0.000 2.057 272 K HA 0.132 4.452 4.320 -0.000 0.000 0.206 272 K C 2.002 178.524 176.600 -0.131 0.000 1.050 272 K CA 1.120 57.425 56.287 0.029 0.000 0.935 272 K CB -0.876 31.712 32.500 0.146 0.000 0.715 272 K HN 0.117 nan 8.250 nan 0.000 0.439 273 A N 0.799 123.356 122.820 -0.437 0.000 1.948 273 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 273 A C 2.310 179.829 177.584 -0.109 0.000 1.177 273 A CA 2.270 53.929 52.037 -0.631 0.000 0.636 273 A CB -0.780 17.882 19.000 -0.564 0.000 0.815 273 A HN 0.297 nan 8.150 nan 0.000 0.449 274 A N -0.868 121.976 122.820 0.040 0.000 1.898 274 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 274 A C 2.024 179.629 177.584 0.034 0.000 1.183 274 A CA 1.484 53.520 52.037 -0.000 0.000 0.622 274 A CB -0.473 18.458 19.000 -0.114 0.000 0.824 274 A HN 0.602 nan 8.150 nan 0.000 0.444 275 E N -0.208 120.001 120.200 0.015 0.000 2.110 275 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 275 E C 1.121 177.750 176.600 0.048 0.000 0.988 275 E CA 1.364 57.773 56.400 0.014 0.000 0.804 275 E CB -0.079 29.689 29.700 0.113 0.000 0.745 275 E HN 0.505 nan 8.360 nan 0.000 0.458 276 D N -0.204 120.233 120.400 0.062 0.000 2.178 276 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 276 D C 1.680 177.958 176.300 -0.036 0.000 0.974 276 D CA 1.098 55.140 54.000 0.071 0.000 0.841 276 D CB -0.159 40.720 40.800 0.131 0.000 0.953 276 D HN 0.234 nan 8.370 nan 0.000 0.478 277 A N 0.499 123.264 122.820 -0.092 0.000 1.968 277 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 277 A C 2.075 179.651 177.584 -0.014 0.000 1.169 277 A CA 0.694 52.636 52.037 -0.158 0.000 0.638 277 A CB -0.476 18.302 19.000 -0.370 0.000 0.812 277 A HN 0.229 nan 8.150 nan 0.000 0.446 278 L N -1.237 120.029 121.223 0.072 0.000 1.988 278 L HA -0.056 4.283 4.340 -0.000 0.000 0.207 278 L C 2.157 178.984 176.870 -0.072 0.000 1.071 278 L CA 1.943 56.806 54.840 0.038 0.000 0.744 278 L CB -0.867 40.966 42.059 -0.377 0.000 0.893 278 L HN 0.594 nan 8.230 nan 0.000 0.433 279 W N -0.742 120.628 121.300 0.117 0.000 2.518 279 W HA 0.128 4.788 4.660 -0.000 0.000 0.273 279 W C 2.319 178.822 176.519 -0.027 0.000 1.247 279 W CA 0.328 57.712 57.345 0.065 0.000 1.288 279 W CB -0.593 28.890 29.460 0.038 0.000 1.107 279 W HN 0.298 nan 8.180 nan 0.000 0.586 280 G N 0.587 109.433 108.800 0.076 0.000 2.443 280 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 280 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 280 G C 1.444 176.239 174.900 -0.175 0.000 1.131 280 G CA 0.951 45.974 45.100 -0.129 0.000 0.775 280 G HN 0.114 nan 8.290 nan 0.000 0.547 281 R N -0.369 119.993 120.500 -0.230 0.000 2.080 281 R HA 0.218 4.558 4.340 -0.000 0.000 0.222 281 R C 1.721 177.795 176.300 -0.377 0.000 1.107 281 R CA 1.086 56.915 56.100 -0.452 0.000 0.980 281 R CB -0.449 29.335 30.300 -0.860 0.000 0.879 281 R HN 0.386 nan 8.270 nan 0.000 0.439 282 F N 0.099 120.097 119.950 0.080 0.000 2.717 282 F HA 0.473 5.000 4.527 -0.000 0.000 0.297 282 F C 0.924 176.819 175.800 0.158 0.000 1.113 282 F CA -0.264 57.793 58.000 0.095 0.000 1.319 282 F CB 0.112 39.145 39.000 0.055 0.000 1.097 282 F HN 0.018 nan 8.300 nan 0.000 0.595 283 A N 0.885 123.924 122.820 0.364 0.000 2.561 283 A HA -0.029 4.291 4.320 -0.000 0.000 0.234 283 A C 0.976 178.653 177.584 0.156 0.000 1.055 283 A CA 0.326 52.525 52.037 0.269 0.000 0.756 283 A CB -0.449 18.681 19.000 0.218 0.000 0.986 283 A HN 0.574 nan 8.150 nan 0.000 0.505 284 N N -1.038 117.728 118.700 0.111 0.000 2.696 284 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 284 N C 0.418 175.934 175.510 0.010 0.000 1.090 284 N CA 1.384 54.445 53.050 0.018 0.000 0.716 284 N CB -1.863 36.604 38.487 -0.032 0.000 1.020 284 N HN 1.630 nan 8.380 nan 0.000 0.548 285 C N -2.043 117.312 119.300 0.091 0.000 4.358 285 C HA -0.124 4.336 4.460 -0.000 0.000 0.287 285 C C 1.608 176.635 174.990 0.062 0.000 1.414 285 C CA 1.506 60.592 59.018 0.112 0.000 1.949 285 C CB -1.977 25.797 27.740 0.057 0.000 1.274 285 C HN 1.678 nan 8.230 nan 0.000 0.793 286 G N -0.237 108.570 108.800 0.012 0.000 2.148 286 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 286 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 286 G C -0.010 174.674 174.900 -0.361 0.000 0.981 286 G CA 0.694 45.724 45.100 -0.117 0.000 0.670 286 G HN 0.971 nan 8.290 nan 0.000 0.528 287 Q N 0.065 119.589 119.800 -0.460 0.000 3.041 287 Q HA 0.497 4.837 4.340 -0.000 0.000 0.372 287 Q C -0.185 175.294 176.000 -0.869 0.000 1.241 287 Q CA -0.169 54.950 55.803 -1.140 0.000 1.010 287 Q CB 1.154 29.599 28.738 -0.487 0.000 1.467 287 Q HN 0.350 nan 8.270 nan 0.000 0.462 288 V N -0.907 118.674 119.914 -0.555 0.000 2.789 288 V HA 0.118 4.238 4.120 -0.000 0.000 0.311 288 V C 0.689 176.863 176.094 0.132 0.000 1.073 288 V CA -0.877 61.410 62.300 -0.020 0.000 0.921 288 V CB 1.813 33.700 31.823 0.106 0.000 1.009 288 V HN 0.550 nan 8.190 nan 0.000 0.426 289 C N 1.380 120.872 119.300 0.319 0.000 2.456 289 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 289 C C 2.216 177.311 174.990 0.176 0.000 1.427 289 C CA 1.156 60.349 59.018 0.291 0.000 1.778 289 C CB -1.260 26.616 27.740 0.228 0.000 1.842 289 C HN 1.030 nan 8.230 nan 0.000 0.531 290 T N -3.691 110.967 114.554 0.174 0.000 3.145 290 T HA 0.189 4.539 4.350 -0.000 0.000 0.255 290 T C 0.280 175.070 174.700 0.150 0.000 1.039 290 T CA -0.194 62.014 62.100 0.180 0.000 0.928 290 T CB -0.679 68.319 68.868 0.217 0.000 1.029 290 T HN 0.405 nan 8.240 nan 0.000 0.554 291 C N 2.223 121.562 119.300 0.065 0.000 2.652 291 C HA 0.339 4.799 4.460 -0.000 0.000 0.412 291 C C 1.111 176.082 174.990 -0.031 0.000 1.294 291 C CA -0.818 58.183 59.018 -0.028 0.000 2.127 291 C CB 0.004 27.696 27.740 -0.080 0.000 2.691 291 C HN 0.485 nan 8.230 nan 0.000 0.615 292 V N 6.013 125.842 119.914 -0.141 0.000 2.450 292 V HA -0.025 4.095 4.120 -0.000 0.000 0.264 292 V C 1.302 177.322 176.094 -0.123 0.000 0.996 292 V CA 1.027 63.245 62.300 -0.137 0.000 1.138 292 V CB -0.408 31.271 31.823 -0.241 0.000 1.051 292 V HN 0.870 nan 8.190 nan 0.000 0.470 293 E N 4.634 124.795 120.200 -0.065 0.000 2.400 293 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 293 E C 0.721 177.265 176.600 -0.093 0.000 1.012 293 E CA 0.243 56.600 56.400 -0.072 0.000 0.875 293 E CB 0.466 30.144 29.700 -0.038 0.000 0.859 293 E HN 0.816 nan 8.360 nan 0.000 0.498 294 R N -0.078 120.353 120.500 -0.116 0.000 2.604 294 R HA 0.517 4.857 4.340 -0.000 0.000 0.270 294 R C -1.396 174.738 176.300 -0.276 0.000 1.052 294 R CA -0.858 55.110 56.100 -0.221 0.000 0.902 294 R CB 1.001 31.137 30.300 -0.273 0.000 1.233 294 R HN -0.140 nan 8.270 nan 0.000 0.455 295 L N 2.614 123.622 121.223 -0.358 0.000 2.333 295 L HA 0.502 4.842 4.340 -0.000 0.000 0.280 295 L C -1.660 174.988 176.870 -0.370 0.000 1.004 295 L CA -0.760 53.908 54.840 -0.286 0.000 0.820 295 L CB 1.346 43.287 42.059 -0.197 0.000 1.247 295 L HN 0.629 nan 8.230 nan 0.000 0.416 296 Y N 4.274 124.561 120.300 -0.022 0.000 2.335 296 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 296 Y C -0.274 175.599 175.900 -0.044 0.000 0.977 296 Y CA -0.835 57.280 58.100 0.025 0.000 1.114 296 Y CB 1.890 40.394 38.460 0.073 0.000 1.182 296 Y HN 0.271 nan 8.280 nan 0.000 0.463 297 V N 3.229 123.235 119.914 0.154 0.000 2.531 297 V HA 0.169 4.289 4.120 -0.000 0.000 0.301 297 V C -0.179 176.020 176.094 0.175 0.000 1.034 297 V CA -1.084 61.253 62.300 0.061 0.000 0.865 297 V CB 1.333 33.127 31.823 -0.048 0.000 0.995 297 V HN 0.732 nan 8.190 nan 0.000 0.424 298 H N 3.194 122.292 119.070 0.045 0.000 2.928 298 H HA 0.143 4.699 4.556 -0.000 0.000 0.338 298 H C 1.329 176.713 175.328 0.092 0.000 1.047 298 H CA 0.638 56.714 56.048 0.047 0.000 1.435 298 H CB 1.827 31.596 29.762 0.012 0.000 1.428 298 H HN 0.867 nan 8.280 nan 0.000 0.590 299 A N 3.926 126.650 122.820 -0.161 0.000 1.958 299 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 299 A C 2.476 180.157 177.584 0.162 0.000 1.178 299 A CA 2.047 54.075 52.037 -0.015 0.000 0.642 299 A CB -0.564 18.355 19.000 -0.136 0.000 0.816 299 A HN 0.734 nan 8.150 nan 0.000 0.453 300 S N -1.153 114.742 115.700 0.324 0.000 2.442 300 S HA -0.057 4.413 4.470 -0.000 0.000 0.236 300 S C 1.536 176.249 174.600 0.190 0.000 1.007 300 S CA 1.514 59.864 58.200 0.250 0.000 0.965 300 S CB -0.215 63.130 63.200 0.242 0.000 0.773 300 S HN 1.002 nan 8.310 nan 0.000 0.504 301 V N -2.911 117.132 119.914 0.216 0.000 3.502 301 V HA 0.331 4.451 4.120 -0.000 0.000 0.288 301 V C 1.405 177.627 176.094 0.213 0.000 1.461 301 V CA -0.374 62.029 62.300 0.172 0.000 1.029 301 V CB -1.136 30.758 31.823 0.118 0.000 0.843 301 V HN 0.327 nan 8.190 nan 0.000 0.438 302 Y N 2.750 123.124 120.300 0.124 0.000 2.102 302 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 302 Y C 2.203 178.204 175.900 0.167 0.000 1.178 302 Y CA 2.681 60.864 58.100 0.139 0.000 1.146 302 Y CB -0.146 38.370 38.460 0.092 0.000 0.968 302 Y HN 0.312 nan 8.280 nan 0.000 0.504 303 D N -0.292 120.265 120.400 0.261 0.000 2.084 303 D HA -0.209 4.430 4.640 -0.000 0.000 0.194 303 D C 2.001 178.340 176.300 0.065 0.000 0.990 303 D CA 1.995 56.087 54.000 0.153 0.000 0.826 303 D CB -0.523 40.369 40.800 0.154 0.000 0.971 303 D HN 0.789 nan 8.370 nan 0.000 0.453 304 E N -0.360 119.893 120.200 0.088 0.000 2.371 304 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 304 E C 1.962 178.597 176.600 0.058 0.000 1.012 304 E CA 0.105 56.539 56.400 0.057 0.000 0.860 304 E CB -0.508 29.229 29.700 0.062 0.000 0.811 304 E HN 0.291 nan 8.360 nan 0.000 0.502 305 F N 1.318 121.236 119.950 -0.054 0.000 2.128 305 F HA -0.018 4.509 4.527 -0.000 0.000 0.295 305 F C 2.182 177.941 175.800 -0.068 0.000 1.100 305 F CA 1.267 59.218 58.000 -0.082 0.000 1.260 305 F CB 0.047 38.968 39.000 -0.131 0.000 1.009 305 F HN -0.056 nan 8.300 nan 0.000 0.476 306 M N 0.179 119.695 119.600 -0.140 0.000 2.374 306 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 306 M C 2.316 178.518 176.300 -0.164 0.000 1.067 306 M CA 1.305 56.490 55.300 -0.191 0.000 1.103 306 M CB -1.115 31.357 32.600 -0.213 0.000 1.402 306 M HN 0.395 nan 8.290 nan 0.000 0.444 307 A N -0.160 122.585 122.820 -0.125 0.000 2.014 307 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 307 A C 2.179 179.684 177.584 -0.132 0.000 1.163 307 A CA 1.177 53.154 52.037 -0.099 0.000 0.652 307 A CB -0.244 18.725 19.000 -0.051 0.000 0.808 307 A HN 0.409 nan 8.150 nan 0.000 0.449 308 K N -2.107 118.184 120.400 -0.182 0.000 2.211 308 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 308 K C 1.553 178.030 176.600 -0.205 0.000 1.052 308 K CA 0.916 57.097 56.287 -0.177 0.000 0.973 308 K CB -0.073 32.325 32.500 -0.171 0.000 0.766 308 K HN 0.502 nan 8.250 nan 0.000 0.466 309 F N 0.973 120.614 119.950 -0.516 0.000 2.317 309 F HA 0.038 4.565 4.527 -0.000 0.000 0.290 309 F C 1.735 177.340 175.800 -0.325 0.000 1.075 309 F CA 0.220 57.900 58.000 -0.534 0.000 1.380 309 F CB -0.167 38.260 39.000 -0.955 0.000 1.093 309 F HN -0.187 nan 8.300 nan 0.000 0.524 310 L N 1.792 122.755 121.223 -0.434 0.000 2.083 310 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 310 L C -0.991 175.667 176.870 -0.354 0.000 1.083 310 L CA 1.929 56.514 54.840 -0.426 0.000 0.752 310 L CB -1.876 40.050 42.059 -0.222 0.000 0.899 310 L HN -0.023 nan 8.230 nan 0.000 0.433 311 P HA -0.112 nan 4.420 nan 0.000 0.228 311 P C 1.394 178.544 177.300 -0.251 0.000 1.151 311 P CA 0.888 63.856 63.100 -0.219 0.000 0.770 311 P CB 0.168 31.771 31.700 -0.161 0.000 0.786 312 L N -1.779 119.235 121.223 -0.348 0.000 2.200 312 L HA -0.022 4.318 4.340 -0.000 0.000 0.200 312 L C 2.373 178.990 176.870 -0.422 0.000 1.072 312 L CA 1.195 55.825 54.840 -0.350 0.000 0.787 312 L CB -1.544 40.310 42.059 -0.343 0.000 0.957 312 L HN -0.189 nan 8.230 nan 0.000 0.459 313 V N -0.173 119.399 119.914 -0.570 0.000 2.287 313 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 313 V C 2.470 178.319 176.094 -0.407 0.000 1.053 313 V CA 1.766 63.742 62.300 -0.539 0.000 1.027 313 V CB -0.792 30.695 31.823 -0.560 0.000 0.646 313 V HN 0.400 nan 8.190 nan 0.000 0.447 314 K N 0.571 120.775 120.400 -0.326 0.000 2.097 314 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 314 K C 1.971 178.450 176.600 -0.201 0.000 1.049 314 K CA 1.397 57.543 56.287 -0.234 0.000 0.933 314 K CB -0.571 31.814 32.500 -0.191 0.000 0.717 314 K HN 0.566 nan 8.250 nan 0.000 0.442 315 G N 0.874 109.553 108.800 -0.202 0.000 3.061 315 G HA2 0.031 3.991 3.960 -0.000 0.000 0.208 315 G HA3 0.031 3.991 3.960 -0.000 0.000 0.208 315 G C 0.113 174.930 174.900 -0.138 0.000 1.175 315 G CA -0.173 44.836 45.100 -0.151 0.000 0.812 315 G HN 0.050 nan 8.290 nan 0.000 0.523 316 L N 0.925 122.040 121.223 -0.179 0.000 2.315 316 L HA 0.258 4.598 4.340 -0.000 0.000 0.283 316 L C 0.448 177.260 176.870 -0.098 0.000 1.089 316 L CA -0.787 53.966 54.840 -0.144 0.000 0.833 316 L CB 1.190 43.108 42.059 -0.234 0.000 1.170 316 L HN -0.075 nan 8.230 nan 0.000 0.442 317 K N 3.711 124.084 120.400 -0.045 0.000 2.278 317 K HA 0.150 4.470 4.320 -0.000 0.000 0.289 317 K C -0.657 175.928 176.600 -0.024 0.000 1.080 317 K CA -0.068 56.195 56.287 -0.040 0.000 0.934 317 K CB 0.659 33.147 32.500 -0.020 0.000 1.093 317 K HN 0.301 nan 8.250 nan 0.000 0.459 318 V N 5.475 125.362 119.914 -0.046 0.000 2.288 318 V HA 0.735 4.855 4.120 -0.000 0.000 0.266 318 V C 0.017 176.065 176.094 -0.076 0.000 1.048 318 V CA 0.404 62.706 62.300 0.002 0.000 0.842 318 V CB 0.022 31.864 31.823 0.033 0.000 1.064 318 V HN 0.878 nan 8.190 nan 0.000 0.472 319 G N 4.168 112.946 108.800 -0.037 0.000 2.976 319 G HA2 0.296 4.256 3.960 -0.000 0.000 0.276 319 G HA3 0.296 4.256 3.960 -0.000 0.000 0.276 319 G C -0.937 173.939 174.900 -0.039 0.000 1.207 319 G CA -0.572 44.398 45.100 -0.216 0.000 0.803 319 G HN 0.589 nan 8.290 nan 0.000 0.572 320 D N 1.198 121.436 120.400 -0.270 0.000 2.570 320 D HA 0.115 4.755 4.640 -0.000 0.000 0.243 320 D C -0.657 175.580 176.300 -0.106 0.000 1.171 320 D CA -0.942 52.839 54.000 -0.365 0.000 0.879 320 D CB 1.335 41.813 40.800 -0.538 0.000 1.143 320 D HN 0.003 nan 8.370 nan 0.000 0.511 321 P HA -0.168 nan 4.420 nan 0.000 0.220 321 P C 1.402 178.693 177.300 -0.015 0.000 1.148 321 P CA 0.726 63.813 63.100 -0.021 0.000 0.803 321 P CB 0.128 31.805 31.700 -0.039 0.000 0.782 322 M N -0.224 119.367 119.600 -0.015 0.000 2.319 322 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 322 M C 0.504 176.814 176.300 0.017 0.000 1.068 322 M CA 0.656 55.965 55.300 0.015 0.000 1.118 322 M CB -1.618 31.009 32.600 0.045 0.000 1.395 322 M HN -0.060 nan 8.290 nan 0.000 0.435 323 D N 0.324 120.726 120.400 0.004 0.000 2.348 323 D HA 0.307 4.947 4.640 -0.000 0.000 0.253 323 D C 0.877 177.182 176.300 0.007 0.000 1.161 323 D CA 0.158 54.165 54.000 0.012 0.000 0.876 323 D CB 1.130 41.935 40.800 0.008 0.000 1.160 323 D HN 0.153 nan 8.370 nan 0.000 0.459 324 A N 3.840 126.667 122.820 0.011 0.000 2.216 324 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 324 A C 1.321 178.909 177.584 0.008 0.000 1.160 324 A CA 0.846 52.889 52.037 0.009 0.000 0.725 324 A CB -0.089 18.916 19.000 0.009 0.000 0.784 324 A HN 0.642 nan 8.150 nan 0.000 0.472 325 D N -0.282 120.122 120.400 0.007 0.000 2.327 325 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 325 D C 0.153 176.460 176.300 0.012 0.000 0.989 325 D CA 0.325 54.329 54.000 0.008 0.000 0.873 325 D CB 0.030 40.832 40.800 0.002 0.000 0.955 325 D HN 0.244 nan 8.370 nan 0.000 0.515 326 S N 1.322 117.028 115.700 0.010 0.000 2.488 326 S HA 0.086 4.556 4.470 -0.000 0.000 0.278 326 S C 1.143 175.772 174.600 0.049 0.000 1.259 326 S CA -0.104 58.108 58.200 0.021 0.000 1.061 326 S CB 1.394 64.606 63.200 0.020 0.000 0.910 326 S HN 0.148 nan 8.310 nan 0.000 0.491 327 Q N 1.898 121.742 119.800 0.074 0.000 2.392 327 Q HA 0.323 4.663 4.340 -0.000 0.000 0.203 327 Q C 0.125 176.228 176.000 0.172 0.000 0.917 327 Q CA 0.489 56.377 55.803 0.142 0.000 0.939 327 Q CB 0.338 29.194 28.738 0.197 0.000 1.063 327 Q HN 0.647 nan 8.270 nan 0.000 0.516 328 M N -0.914 118.760 119.600 0.122 0.000 2.471 328 M HA 0.502 4.982 4.480 -0.000 0.000 0.284 328 M C -1.433 174.956 176.300 0.150 0.000 1.203 328 M CA -0.512 54.868 55.300 0.134 0.000 0.915 328 M CB 1.849 34.518 32.600 0.115 0.000 1.734 328 M HN 0.092 nan 8.290 nan 0.000 0.485 329 G N 1.922 110.797 108.800 0.125 0.000 3.209 329 G HA2 0.825 4.785 3.960 -0.000 0.000 0.236 329 G HA3 0.825 4.785 3.960 -0.000 0.000 0.236 329 G C -3.129 171.747 174.900 -0.041 0.000 1.329 329 G CA -1.005 44.165 45.100 0.118 0.000 1.015 329 G HN 0.425 nan 8.290 nan 0.000 0.571 330 P HA 0.196 nan 4.420 nan 0.000 0.272 330 P C -0.520 176.586 177.300 -0.323 0.000 1.223 330 P CA -0.231 62.420 63.100 -0.748 0.000 0.784 330 P CB 0.920 31.987 31.700 -1.055 0.000 0.923 331 K N 0.831 121.081 120.400 -0.251 0.000 2.180 331 K HA 0.073 4.393 4.320 -0.000 0.000 0.251 331 K C 1.406 177.861 176.600 -0.241 0.000 1.014 331 K CA -0.236 55.964 56.287 -0.145 0.000 0.913 331 K CB 0.173 32.635 32.500 -0.064 0.000 1.008 331 K HN 0.523 nan 8.250 nan 0.000 0.490 332 C N 1.438 120.568 119.300 -0.284 0.000 2.473 332 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 332 C C 0.922 175.668 174.990 -0.407 0.000 1.250 332 C CA 1.117 59.853 59.018 -0.470 0.000 1.713 332 C CB -0.753 26.339 27.740 -1.080 0.000 2.066 332 C HN 0.971 nan 8.230 nan 0.000 0.474 333 N N -1.509 116.968 118.700 -0.371 0.000 2.577 333 N HA 0.374 5.114 4.740 -0.000 0.000 0.285 333 N C -0.055 175.368 175.510 -0.145 0.000 1.309 333 N CA -0.527 52.375 53.050 -0.247 0.000 0.798 333 N CB 0.282 38.617 38.487 -0.253 0.000 1.463 333 N HN 0.036 nan 8.380 nan 0.000 0.518 334 Q N -0.249 119.494 119.800 -0.096 0.000 2.224 334 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 334 Q C 1.679 177.665 176.000 -0.022 0.000 0.970 334 Q CA 1.499 57.279 55.803 -0.039 0.000 0.865 334 Q CB -0.085 28.641 28.738 -0.021 0.000 0.922 334 Q HN 0.687 nan 8.270 nan 0.000 0.445 335 R N -0.415 120.060 120.500 -0.041 0.000 2.189 335 R HA -0.078 4.262 4.340 -0.000 0.000 0.218 335 R C 1.595 177.892 176.300 -0.005 0.000 1.074 335 R CA 0.903 56.991 56.100 -0.020 0.000 0.991 335 R CB 0.184 30.468 30.300 -0.027 0.000 0.883 335 R HN 0.211 nan 8.270 nan 0.000 0.457 336 E N 0.682 120.868 120.200 -0.023 0.000 2.031 336 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 336 E C 1.989 178.587 176.600 -0.003 0.000 0.994 336 E CA 0.991 57.396 56.400 0.009 0.000 0.800 336 E CB -0.120 29.571 29.700 -0.014 0.000 0.752 336 E HN 0.289 nan 8.360 nan 0.000 0.447 337 I N 2.139 122.706 120.570 -0.005 0.000 2.151 337 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 337 I C 1.852 177.996 176.117 0.045 0.000 1.080 337 I CA 1.449 62.763 61.300 0.022 0.000 1.339 337 I CB -1.343 36.732 38.000 0.126 0.000 1.039 337 I HN 0.051 nan 8.210 nan 0.000 0.409 338 D N 0.686 121.120 120.400 0.055 0.000 2.116 338 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 338 D C 1.969 178.318 176.300 0.081 0.000 0.998 338 D CA 1.524 55.564 54.000 0.067 0.000 0.836 338 D CB -0.519 40.302 40.800 0.034 0.000 0.951 338 D HN 0.329 nan 8.370 nan 0.000 0.449 339 N N 0.382 119.116 118.700 0.057 0.000 2.171 339 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 339 N C 1.921 177.484 175.510 0.088 0.000 1.021 339 N CA 0.818 53.918 53.050 0.083 0.000 0.854 339 N CB -0.084 38.447 38.487 0.073 0.000 0.994 339 N HN 0.377 nan 8.380 nan 0.000 0.426 340 I N -2.761 117.804 120.570 -0.008 0.000 2.617 340 I HA 0.056 4.226 4.170 -0.000 0.000 0.256 340 I C 1.522 177.583 176.117 -0.093 0.000 1.167 340 I CA 1.266 62.502 61.300 -0.106 0.000 1.469 340 I CB -0.308 37.522 38.000 -0.284 0.000 1.098 340 I HN -0.103 nan 8.210 nan 0.000 0.436 341 D N 0.837 121.239 120.400 0.004 0.000 2.149 341 D HA -0.252 4.388 4.640 -0.000 0.000 0.201 341 D C 2.287 178.775 176.300 0.314 0.000 0.972 341 D CA 1.144 55.302 54.000 0.264 0.000 0.835 341 D CB -0.213 40.794 40.800 0.343 0.000 0.966 341 D HN 0.456 nan 8.370 nan 0.000 0.476 342 H N 0.093 119.245 119.070 0.137 0.000 2.389 342 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 342 H C 2.132 177.534 175.328 0.124 0.000 1.081 342 H CA 1.094 57.215 56.048 0.121 0.000 1.345 342 H CB -0.025 29.780 29.762 0.072 0.000 1.393 342 H HN 0.226 nan 8.280 nan 0.000 0.520 343 I N 0.127 120.732 120.570 0.057 0.000 2.202 343 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 343 I C 2.737 178.846 176.117 -0.014 0.000 1.091 343 I CA 0.707 62.008 61.300 0.000 0.000 1.368 343 I CB -0.195 37.843 38.000 0.063 0.000 1.058 343 I HN 0.059 nan 8.210 nan 0.000 0.410 344 V N 0.531 120.460 119.914 0.025 0.000 2.282 344 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 344 V C 2.322 178.362 176.094 -0.089 0.000 1.057 344 V CA 2.266 64.558 62.300 -0.013 0.000 1.032 344 V CB -0.951 30.890 31.823 0.029 0.000 0.645 344 V HN 0.442 nan 8.190 nan 0.000 0.447 345 H N -1.015 118.052 119.070 -0.004 0.000 2.462 345 H HA -0.064 4.492 4.556 -0.000 0.000 0.292 345 H C 2.261 177.545 175.328 -0.074 0.000 1.049 345 H CA 1.246 57.283 56.048 -0.019 0.000 1.334 345 H CB 0.089 29.855 29.762 0.006 0.000 1.404 345 H HN 0.357 nan 8.280 nan 0.000 0.544 346 E N 0.479 120.638 120.200 -0.068 0.000 2.150 346 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 346 E C 2.218 178.791 176.600 -0.045 0.000 0.985 346 E CA 0.885 57.218 56.400 -0.112 0.000 0.814 346 E CB -0.125 29.431 29.700 -0.239 0.000 0.752 346 E HN 0.474 nan 8.360 nan 0.000 0.466 347 A N 0.239 123.037 122.820 -0.037 0.000 1.898 347 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 347 A C 2.201 179.776 177.584 -0.015 0.000 1.181 347 A CA 1.402 53.428 52.037 -0.018 0.000 0.620 347 A CB -0.632 18.359 19.000 -0.015 0.000 0.819 347 A HN 0.286 nan 8.150 nan 0.000 0.442 348 I N -0.478 120.076 120.570 -0.026 0.000 2.226 348 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 348 I C 2.275 178.394 176.117 0.004 0.000 1.100 348 I CA 1.610 62.900 61.300 -0.017 0.000 1.374 348 I CB -0.269 37.710 38.000 -0.035 0.000 1.057 348 I HN 0.197 nan 8.210 nan 0.000 0.413 349 K N 0.382 120.789 120.400 0.011 0.000 2.360 349 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 349 K C 1.744 178.350 176.600 0.010 0.000 1.046 349 K CA 1.068 57.365 56.287 0.016 0.000 0.940 349 K CB -0.073 32.439 32.500 0.019 0.000 0.748 349 K HN 0.454 nan 8.250 nan 0.000 0.465 350 Q N -1.294 118.509 119.800 0.005 0.000 2.282 350 Q HA 0.125 4.465 4.340 -0.000 0.000 0.206 350 Q C 0.428 176.432 176.000 0.006 0.000 0.878 350 Q CA 0.318 56.124 55.803 0.006 0.000 0.944 350 Q CB 1.423 30.164 28.738 0.006 0.000 1.100 350 Q HN 0.432 nan 8.270 nan 0.000 0.509 351 G N 0.325 109.128 108.800 0.006 0.000 2.151 351 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.140 351 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.140 351 G C 0.024 174.928 174.900 0.007 0.000 1.020 351 G CA -0.219 44.885 45.100 0.006 0.000 0.688 351 G HN 0.392 nan 8.290 nan 0.000 0.500 352 A N -0.052 122.770 122.820 0.004 0.000 2.322 352 A HA 0.813 5.133 4.320 -0.000 0.000 0.269 352 A C 0.449 178.036 177.584 0.005 0.000 1.094 352 A CA 0.628 52.668 52.037 0.006 0.000 0.807 352 A CB 0.768 19.769 19.000 0.001 0.000 1.047 352 A HN 0.660 nan 8.150 nan 0.000 0.487 353 T N 1.369 115.932 114.554 0.016 0.000 2.779 353 T HA 0.431 4.781 4.350 -0.000 0.000 0.280 353 T C -0.272 174.437 174.700 0.015 0.000 0.987 353 T CA -0.304 61.805 62.100 0.016 0.000 0.966 353 T CB 1.101 69.986 68.868 0.028 0.000 0.933 353 T HN 0.427 nan 8.240 nan 0.000 0.442 354 V N 3.543 123.457 119.914 -0.001 0.000 2.479 354 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 354 V C 1.218 177.314 176.094 0.004 0.000 1.031 354 V CA 0.080 62.379 62.300 -0.002 0.000 1.038 354 V CB 0.454 32.263 31.823 -0.024 0.000 0.981 354 V HN 1.137 nan 8.190 nan 0.000 0.478 355 A N 4.440 127.267 122.820 0.012 0.000 1.956 355 A HA 0.328 4.648 4.320 -0.000 0.000 0.212 355 A C 0.984 178.553 177.584 -0.025 0.000 1.188 355 A CA 0.763 52.801 52.037 0.002 0.000 0.675 355 A CB 0.264 19.275 19.000 0.018 0.000 0.845 355 A HN 0.713 nan 8.150 nan 0.000 0.455 356 T N -2.324 112.214 114.554 -0.026 0.000 2.853 356 T HA 0.580 4.930 4.350 -0.000 0.000 0.311 356 T C 0.258 174.938 174.700 -0.033 0.000 1.307 356 T CA 0.091 62.160 62.100 -0.052 0.000 1.019 356 T CB 1.385 70.196 68.868 -0.096 0.000 1.264 356 T HN 1.709 nan 8.240 nan 0.000 0.497 357 G N 0.749 109.517 108.800 -0.054 0.000 2.498 357 G HA2 0.266 4.226 3.960 -0.000 0.000 0.245 357 G HA3 0.266 4.226 3.960 -0.000 0.000 0.245 357 G C 0.785 175.655 174.900 -0.049 0.000 1.204 357 G CA 0.852 45.921 45.100 -0.051 0.000 0.933 357 G HN 2.326 nan 8.290 nan 0.000 0.574 358 G N -1.138 107.658 108.800 -0.005 0.000 2.143 358 G HA2 0.137 4.097 3.960 -0.000 0.000 0.249 358 G HA3 0.137 4.097 3.960 -0.000 0.000 0.249 358 G C 0.185 175.051 174.900 -0.057 0.000 0.981 358 G CA 1.981 47.092 45.100 0.019 0.000 0.665 358 G HN 2.111 nan 8.290 nan 0.000 0.528 359 K N -1.233 118.984 120.400 -0.305 0.000 2.555 359 K HA 0.660 4.980 4.320 -0.000 0.000 0.279 359 K C -0.661 175.522 176.600 -0.696 0.000 0.986 359 K CA -0.334 55.753 56.287 -0.332 0.000 0.880 359 K CB 1.165 33.590 32.500 -0.125 0.000 1.474 359 K HN 0.426 nan 8.250 nan 0.000 0.433 360 T N 0.477 114.764 114.554 -0.446 0.000 2.779 360 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 360 T C 0.296 174.914 174.700 -0.137 0.000 0.938 360 T CA -0.149 61.772 62.100 -0.298 0.000 1.119 360 T CB -0.055 68.823 68.868 0.017 0.000 0.891 360 T HN 0.656 nan 8.240 nan 0.000 0.526 361 A N 4.643 127.413 122.820 -0.082 0.000 2.386 361 A HA 0.548 4.868 4.320 -0.000 0.000 0.246 361 A C 0.869 178.412 177.584 -0.068 0.000 1.089 361 A CA -0.218 51.781 52.037 -0.064 0.000 0.790 361 A CB -0.006 18.975 19.000 -0.033 0.000 1.042 361 A HN 1.083 nan 8.150 nan 0.000 0.497 362 T N -0.939 113.527 114.554 -0.147 0.000 2.786 362 T HA 0.584 4.934 4.350 -0.000 0.000 0.283 362 T C -0.720 173.790 174.700 -0.316 0.000 0.992 362 T CA -0.620 61.368 62.100 -0.186 0.000 0.954 362 T CB 0.816 69.617 68.868 -0.112 0.000 0.934 362 T HN 0.577 nan 8.240 nan 0.000 0.440 363 V N 3.135 122.752 119.914 -0.495 0.000 2.409 363 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 363 V C 0.294 176.280 176.094 -0.180 0.000 1.020 363 V CA -0.940 61.059 62.300 -0.502 0.000 0.848 363 V CB 1.459 32.598 31.823 -1.140 0.000 0.990 363 V HN 1.014 nan 8.190 nan 0.000 0.430 364 E N 2.879 123.035 120.200 -0.075 0.000 2.316 364 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 364 E C 1.179 177.748 176.600 -0.051 0.000 1.029 364 E CA 0.937 57.310 56.400 -0.045 0.000 0.871 364 E CB 0.823 30.490 29.700 -0.054 0.000 1.022 364 E HN 1.022 nan 8.360 nan 0.000 0.418 365 G N 3.856 112.541 108.800 -0.192 0.000 2.213 365 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 365 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 365 G C 0.215 174.668 174.900 -0.745 0.000 0.991 365 G CA 0.184 44.974 45.100 -0.517 0.000 0.629 365 G HN 0.547 nan 8.290 nan 0.000 0.517 366 F N 0.893 120.859 119.950 0.027 0.000 2.810 366 F HA 0.461 4.988 4.527 -0.000 0.000 0.353 366 F C 1.304 177.240 175.800 0.228 0.000 1.227 366 F CA -0.200 57.898 58.000 0.163 0.000 1.210 366 F CB 0.781 39.951 39.000 0.283 0.000 1.039 366 F HN 0.069 nan 8.300 nan 0.000 0.509 367 E N 0.513 120.826 120.200 0.188 0.000 2.204 367 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 367 E C 2.468 179.186 176.600 0.198 0.000 0.989 367 E CA 1.137 57.633 56.400 0.159 0.000 0.824 367 E CB -0.212 29.523 29.700 0.057 0.000 0.756 367 E HN 0.474 nan 8.360 nan 0.000 0.477 368 G N 0.451 109.357 108.800 0.176 0.000 2.598 368 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.215 368 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.215 368 G C 0.861 175.850 174.900 0.149 0.000 1.131 368 G CA 0.413 45.593 45.100 0.133 0.000 0.785 368 G HN 0.339 nan 8.290 nan 0.000 0.539 369 G N -1.083 107.879 108.800 0.269 0.000 2.588 369 G HA2 0.336 4.296 3.960 -0.000 0.000 0.278 369 G HA3 0.336 4.296 3.960 -0.000 0.000 0.278 369 G C -0.543 174.320 174.900 -0.063 0.000 1.307 369 G CA -0.284 44.866 45.100 0.084 0.000 1.016 369 G HN 0.186 nan 8.290 nan 0.000 0.503 370 C N 0.301 119.352 119.300 -0.415 0.000 2.239 370 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 370 C C -0.862 173.868 174.990 -0.433 0.000 1.205 370 C CA -0.686 58.162 59.018 -0.283 0.000 1.584 370 C CB -1.567 26.039 27.740 -0.223 0.000 2.201 370 C HN 0.553 nan 8.230 nan 0.000 0.475 371 W N 1.831 123.179 121.300 0.079 0.000 2.844 371 W HA 0.644 5.304 4.660 -0.000 0.000 0.340 371 W C -0.487 176.134 176.519 0.169 0.000 1.093 371 W CA -0.698 56.700 57.345 0.089 0.000 1.212 371 W CB 0.975 30.461 29.460 0.043 0.000 1.422 371 W HN 0.508 nan 8.180 nan 0.000 0.515 372 Y N 0.715 121.165 120.300 0.250 0.000 2.588 372 Y HA 0.342 4.892 4.550 -0.000 0.000 0.343 372 Y C -0.063 175.913 175.900 0.126 0.000 1.065 372 Y CA -1.234 56.963 58.100 0.161 0.000 1.038 372 Y CB 1.874 40.410 38.460 0.125 0.000 1.297 372 Y HN 0.397 nan 8.280 nan 0.000 0.467 373 E N 4.256 124.430 120.200 -0.044 0.000 2.343 373 E HA 0.230 4.580 4.350 -0.000 0.000 0.269 373 E C -2.534 174.114 176.600 0.079 0.000 1.047 373 E CA -1.997 54.387 56.400 -0.026 0.000 0.874 373 E CB 0.593 30.204 29.700 -0.149 0.000 1.033 373 E HN 0.266 nan 8.360 nan 0.000 0.409 374 P HA -0.057 nan 4.420 nan 0.000 0.256 374 P C -1.169 176.104 177.300 -0.045 0.000 1.189 374 P CA 0.608 63.549 63.100 -0.266 0.000 0.808 374 P CB 0.061 31.422 31.700 -0.565 0.000 0.793 375 T N 3.452 118.126 114.554 0.200 0.000 2.756 375 T HA 0.368 4.718 4.350 -0.000 0.000 0.290 375 T C 0.177 175.012 174.700 0.224 0.000 0.985 375 T CA -0.472 61.746 62.100 0.197 0.000 0.955 375 T CB 0.736 69.760 68.868 0.260 0.000 0.930 375 T HN -0.062 nan 8.240 nan 0.000 0.451 376 V N 4.876 124.870 119.914 0.134 0.000 2.532 376 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 376 V C -0.233 175.914 176.094 0.088 0.000 1.041 376 V CA -0.903 61.476 62.300 0.132 0.000 0.926 376 V CB 1.613 33.495 31.823 0.099 0.000 0.992 376 V HN 0.735 nan 8.190 nan 0.000 0.457 377 L N 4.942 126.218 121.223 0.087 0.000 2.376 377 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 377 L C -0.173 176.747 176.870 0.082 0.000 0.987 377 L CA -0.610 54.268 54.840 0.063 0.000 0.828 377 L CB 1.903 43.986 42.059 0.040 0.000 1.249 377 L HN 0.640 nan 8.230 nan 0.000 0.409 378 V N -1.488 118.479 119.914 0.088 0.000 3.345 378 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 378 V C 0.137 176.281 176.094 0.084 0.000 1.168 378 V CA -0.711 61.666 62.300 0.128 0.000 1.024 378 V CB 1.477 33.405 31.823 0.174 0.000 1.211 378 V HN 0.850 nan 8.190 nan 0.000 0.461 379 D N -0.712 119.739 120.400 0.084 0.000 2.751 379 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 379 D C -0.123 176.190 176.300 0.022 0.000 1.149 379 D CA 0.896 54.918 54.000 0.036 0.000 0.682 379 D CB -1.046 39.772 40.800 0.029 0.000 1.068 379 D HN 0.532 nan 8.370 nan 0.000 0.429 380 V N 0.873 120.803 119.914 0.027 0.000 2.407 380 V HA 0.192 4.312 4.120 -0.000 0.000 0.278 380 V C 1.003 177.094 176.094 -0.004 0.000 1.037 380 V CA -0.446 61.859 62.300 0.008 0.000 0.900 380 V CB 1.751 33.574 31.823 0.001 0.000 0.983 380 V HN 0.096 nan 8.190 nan 0.000 0.459 381 K N 3.340 123.732 120.400 -0.013 0.000 2.177 381 K HA 0.478 4.798 4.320 -0.000 0.000 0.238 381 K C 0.732 177.284 176.600 -0.079 0.000 1.015 381 K CA -0.726 55.541 56.287 -0.032 0.000 0.922 381 K CB 1.143 33.631 32.500 -0.019 0.000 1.127 381 K HN 0.316 nan 8.250 nan 0.000 0.469 382 Q N 0.746 120.434 119.800 -0.186 0.000 2.224 382 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 382 Q C 0.868 176.833 176.000 -0.059 0.000 0.970 382 Q CA 2.182 57.785 55.803 -0.334 0.000 0.865 382 Q CB -0.214 27.923 28.738 -1.001 0.000 0.922 382 Q HN 0.807 nan 8.270 nan 0.000 0.445 383 D N -1.031 119.373 120.400 0.006 0.000 2.340 383 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 383 D C 0.014 176.375 176.300 0.101 0.000 1.039 383 D CA -0.153 53.902 54.000 0.092 0.000 0.866 383 D CB -0.683 40.120 40.800 0.004 0.000 0.913 383 D HN 0.137 nan 8.370 nan 0.000 0.523 384 N N 1.247 119.997 118.700 0.084 0.000 2.407 384 N HA -0.105 4.635 4.740 -0.000 0.000 0.250 384 N C 1.251 176.854 175.510 0.155 0.000 1.236 384 N CA -0.271 52.824 53.050 0.075 0.000 0.879 384 N CB 0.695 39.199 38.487 0.029 0.000 1.088 384 N HN -0.048 nan 8.380 nan 0.000 0.450 385 I N 3.566 124.195 120.570 0.098 0.000 2.264 385 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 385 I C 1.897 178.089 176.117 0.126 0.000 1.111 385 I CA 1.149 62.516 61.300 0.113 0.000 1.382 385 I CB -0.257 37.778 38.000 0.057 0.000 1.060 385 I HN 0.391 nan 8.210 nan 0.000 0.418 386 V N 0.413 120.369 119.914 0.070 0.000 3.510 386 V HA -0.091 4.029 4.120 -0.000 0.000 0.270 386 V C 2.028 178.125 176.094 0.004 0.000 1.201 386 V CA 0.695 63.018 62.300 0.039 0.000 1.166 386 V CB 0.097 31.928 31.823 0.015 0.000 0.825 386 V HN 0.234 nan 8.190 nan 0.000 0.484 387 V N -0.555 119.352 119.914 -0.012 0.000 3.052 387 V HA -0.000 4.120 4.120 -0.000 0.000 0.254 387 V C 1.976 177.908 176.094 -0.270 0.000 1.100 387 V CA 1.387 63.585 62.300 -0.169 0.000 1.112 387 V CB -0.630 31.044 31.823 -0.247 0.000 0.738 387 V HN 0.678 nan 8.190 nan 0.000 0.469 388 H N -0.735 118.374 119.070 0.064 0.000 2.695 388 H HA 0.315 4.871 4.556 -0.000 0.000 0.267 388 H C 0.747 176.169 175.328 0.156 0.000 0.973 388 H CA -0.027 56.084 56.048 0.105 0.000 1.223 388 H CB 1.355 31.159 29.762 0.070 0.000 1.442 388 H HN 0.400 nan 8.280 nan 0.000 0.478 389 E N 2.165 122.500 120.200 0.226 0.000 2.197 389 E HA 0.099 4.449 4.350 -0.000 0.000 0.281 389 E C -0.499 176.188 176.600 0.146 0.000 0.995 389 E CA -0.301 56.221 56.400 0.204 0.000 0.808 389 E CB 1.655 31.453 29.700 0.164 0.000 1.093 389 E HN 0.224 nan 8.360 nan 0.000 0.394 390 E N 2.128 122.411 120.200 0.138 0.000 2.415 390 E HA -0.040 4.310 4.350 -0.000 0.000 0.263 390 E C 0.537 177.192 176.600 0.091 0.000 0.995 390 E CA 0.326 56.752 56.400 0.043 0.000 0.915 390 E CB 0.762 30.411 29.700 -0.085 0.000 0.951 390 E HN 0.655 nan 8.360 nan 0.000 0.449 391 T N 2.160 116.770 114.554 0.093 0.000 2.983 391 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 391 T C 1.058 175.883 174.700 0.207 0.000 1.037 391 T CA 0.165 62.328 62.100 0.106 0.000 1.142 391 T CB -0.255 68.642 68.868 0.049 0.000 0.876 391 T HN 0.700 nan 8.240 nan 0.000 0.455 392 F N 1.866 121.816 119.950 0.001 0.000 3.093 392 F HA -0.151 4.376 4.527 -0.000 0.000 0.287 392 F C 0.520 176.363 175.800 0.072 0.000 0.882 392 F CA 0.349 58.366 58.000 0.029 0.000 1.063 392 F CB -1.042 37.992 39.000 0.056 0.000 1.097 392 F HN 0.696 nan 8.300 nan 0.000 0.604 393 G N -0.472 108.347 108.800 0.032 0.000 2.721 393 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 393 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 393 G C -3.111 171.815 174.900 0.043 0.000 1.383 393 G CA -0.585 44.529 45.100 0.024 0.000 0.788 393 G HN -0.191 nan 8.290 nan 0.000 0.500 394 P HA 0.361 nan 4.420 nan 0.000 0.220 394 P C -0.867 176.669 177.300 0.393 0.000 1.806 394 P CA -0.063 63.273 63.100 0.393 0.000 0.976 394 P CB -0.321 31.690 31.700 0.517 0.000 1.952 395 I N 2.031 122.680 120.570 0.131 0.000 2.447 395 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 395 I C -0.407 175.713 176.117 0.005 0.000 1.023 395 I CA -0.690 60.674 61.300 0.106 0.000 1.083 395 I CB 2.369 40.405 38.000 0.060 0.000 1.245 395 I HN -0.098 nan 8.210 nan 0.000 0.434 396 L N 10.099 131.350 121.223 0.048 0.000 2.417 396 L HA 0.636 4.976 4.340 -0.000 0.000 0.259 396 L C -2.479 174.413 176.870 0.036 0.000 1.023 396 L CA -2.099 52.742 54.840 0.002 0.000 0.901 396 L CB 0.881 42.956 42.059 0.027 0.000 1.227 396 L HN 0.240 nan 8.230 nan 0.000 0.454 397 P HA 0.248 nan 4.420 nan 0.000 0.276 397 P C -0.707 176.562 177.300 -0.052 0.000 1.230 397 P CA 0.098 63.184 63.100 -0.023 0.000 0.776 397 P CB 1.065 32.728 31.700 -0.061 0.000 0.888 398 I N 2.958 123.539 120.570 0.018 0.000 2.389 398 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 398 I C -0.233 175.941 176.117 0.095 0.000 0.999 398 I CA -1.103 60.227 61.300 0.050 0.000 1.129 398 I CB 2.081 40.179 38.000 0.164 0.000 1.288 398 I HN -0.023 nan 8.210 nan 0.000 0.444 399 V N 5.819 125.744 119.914 0.017 0.000 2.384 399 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 399 V C 0.110 176.345 176.094 0.234 0.000 1.020 399 V CA -0.924 61.436 62.300 0.099 0.000 0.850 399 V CB 1.718 33.578 31.823 0.061 0.000 0.987 399 V HN 0.634 nan 8.190 nan 0.000 0.436 400 K N 4.707 125.175 120.400 0.113 0.000 2.383 400 K HA 0.416 4.736 4.320 -0.000 0.000 0.286 400 K C -0.468 176.195 176.600 0.104 0.000 1.051 400 K CA -0.128 56.160 56.287 0.002 0.000 0.974 400 K CB 0.724 33.022 32.500 -0.336 0.000 0.968 400 K HN 0.655 nan 8.250 nan 0.000 0.475 401 V N 1.379 121.335 119.914 0.069 0.000 2.919 401 V HA 0.496 4.616 4.120 -0.000 0.000 0.316 401 V C 0.577 176.509 176.094 -0.270 0.000 1.077 401 V CA 0.003 62.275 62.300 -0.046 0.000 0.977 401 V CB 1.697 33.491 31.823 -0.049 0.000 1.039 401 V HN 0.838 nan 8.190 nan 0.000 0.441 402 S N 0.625 116.143 115.700 -0.303 0.000 2.503 402 S HA 0.357 4.827 4.470 -0.000 0.000 0.215 402 S C 0.661 175.063 174.600 -0.329 0.000 1.003 402 S CA 0.425 58.404 58.200 -0.368 0.000 0.910 402 S CB -0.384 62.693 63.200 -0.205 0.000 0.790 402 S HN 2.029 nan 8.310 nan 0.000 0.514 403 S N -0.703 114.894 115.700 -0.173 0.000 2.595 403 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 403 S C 0.251 174.842 174.600 -0.015 0.000 1.145 403 S CA -0.481 57.737 58.200 0.030 0.000 0.825 403 S CB 0.778 63.962 63.200 -0.026 0.000 1.107 403 S HN -0.007 nan 8.310 nan 0.000 0.461 404 M N 1.486 121.093 119.600 0.012 0.000 2.080 404 M HA 0.003 4.483 4.480 -0.000 0.000 0.260 404 M C 1.652 177.889 176.300 -0.104 0.000 1.068 404 M CA 2.170 57.444 55.300 -0.043 0.000 1.109 404 M CB -1.491 31.086 32.600 -0.039 0.000 1.342 404 M HN 0.880 nan 8.290 nan 0.000 0.405 405 E N -0.103 120.037 120.200 -0.102 0.000 2.065 405 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 405 E C 2.056 178.533 176.600 -0.205 0.000 1.016 405 E CA 2.161 58.486 56.400 -0.126 0.000 0.818 405 E CB -0.541 29.099 29.700 -0.100 0.000 0.749 405 E HN 0.749 nan 8.360 nan 0.000 0.453 406 Q N -0.219 119.409 119.800 -0.288 0.000 2.016 406 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 406 Q C 2.180 177.737 176.000 -0.739 0.000 0.978 406 Q CA 1.387 56.866 55.803 -0.540 0.000 0.833 406 Q CB -0.223 28.155 28.738 -0.601 0.000 0.895 406 Q HN 0.283 nan 8.270 nan 0.000 0.427 407 A N 1.228 123.731 122.820 -0.527 0.000 1.884 407 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 407 A C 2.036 179.397 177.584 -0.373 0.000 1.197 407 A CA 1.902 53.663 52.037 -0.459 0.000 0.637 407 A CB -1.026 17.842 19.000 -0.220 0.000 0.827 407 A HN 0.531 nan 8.150 nan 0.000 0.450 408 I N -0.681 119.745 120.570 -0.240 0.000 2.163 408 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 408 I C 2.561 178.604 176.117 -0.123 0.000 1.085 408 I CA 1.944 63.151 61.300 -0.155 0.000 1.347 408 I CB -0.497 37.434 38.000 -0.116 0.000 1.044 408 I HN 0.458 nan 8.210 nan 0.000 0.408 409 E N 0.161 120.274 120.200 -0.145 0.000 2.085 409 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 409 E C 2.163 178.824 176.600 0.102 0.000 0.994 409 E CA 1.399 57.772 56.400 -0.045 0.000 0.801 409 E CB -0.096 29.556 29.700 -0.081 0.000 0.743 409 E HN 0.344 nan 8.360 nan 0.000 0.453 410 F N 0.357 120.176 119.950 -0.218 0.000 2.163 410 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 410 F C 2.455 178.116 175.800 -0.231 0.000 1.094 410 F CA 0.159 57.996 58.000 -0.273 0.000 1.290 410 F CB -1.151 37.485 39.000 -0.606 0.000 1.017 410 F HN 0.142 nan 8.300 nan 0.000 0.483 411 C N 0.604 119.842 119.300 -0.103 0.000 2.413 411 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 411 C C 2.527 177.545 174.990 0.047 0.000 1.236 411 C CA 1.261 60.274 59.018 -0.007 0.000 1.735 411 C CB -1.208 26.504 27.740 -0.046 0.000 2.031 411 C HN 0.441 nan 8.230 nan 0.000 0.474 412 N N 0.683 119.404 118.700 0.035 0.000 2.396 412 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 412 N C 0.480 176.045 175.510 0.091 0.000 1.028 412 N CA 0.899 53.983 53.050 0.057 0.000 0.893 412 N CB -0.582 37.930 38.487 0.042 0.000 0.967 412 N HN 0.561 nan 8.380 nan 0.000 0.440 413 D N 0.646 121.113 120.400 0.112 0.000 2.541 413 D HA 0.136 4.776 4.640 -0.000 0.000 0.231 413 D C -0.783 175.621 176.300 0.172 0.000 1.163 413 D CA 0.125 54.215 54.000 0.150 0.000 1.077 413 D CB -0.227 40.681 40.800 0.180 0.000 1.110 413 D HN -0.070 nan 8.370 nan 0.000 0.499 414 S N 1.679 117.473 115.700 0.157 0.000 2.567 414 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 414 S C 0.597 175.251 174.600 0.090 0.000 1.152 414 S CA -0.846 57.456 58.200 0.170 0.000 0.835 414 S CB 0.489 63.796 63.200 0.179 0.000 1.115 414 S HN 0.290 nan 8.310 nan 0.000 0.459 415 I N 0.229 120.794 120.570 -0.009 0.000 3.728 415 I HA 0.402 4.572 4.170 -0.000 0.000 0.307 415 I C -0.127 175.801 176.117 -0.314 0.000 1.276 415 I CA -0.160 61.019 61.300 -0.201 0.000 1.285 415 I CB -0.304 37.495 38.000 -0.334 0.000 1.038 415 I HN 0.399 nan 8.210 nan 0.000 0.445 416 Y N 1.288 121.638 120.300 0.082 0.000 2.545 416 Y HA 0.736 5.286 4.550 -0.000 0.000 0.324 416 Y C 1.043 176.986 175.900 0.072 0.000 1.220 416 Y CA -0.647 57.498 58.100 0.074 0.000 1.290 416 Y CB 1.662 40.161 38.460 0.065 0.000 1.355 416 Y HN -0.076 nan 8.280 nan 0.000 0.516 417 G N 0.412 109.360 108.800 0.247 0.000 5.153 417 G HA2 0.129 4.089 3.960 -0.000 0.000 0.213 417 G HA3 0.129 4.089 3.960 -0.000 0.000 0.213 417 G C -0.483 174.411 174.900 -0.008 0.000 1.576 417 G CA -0.244 44.918 45.100 0.103 0.000 0.640 417 G HN 0.497 nan 8.290 nan 0.000 0.237 418 L N 0.261 121.480 121.223 -0.007 0.000 2.121 418 L HA 0.597 4.937 4.340 -0.000 0.000 0.200 418 L C 0.793 177.554 176.870 -0.180 0.000 1.077 418 L CA 1.484 56.263 54.840 -0.101 0.000 0.766 418 L CB 0.180 42.210 42.059 -0.048 0.000 0.931 418 L HN 0.133 nan 8.230 nan 0.000 0.452 419 S N -1.042 114.591 115.700 -0.113 0.000 2.569 419 S HA 0.877 5.347 4.470 -0.000 0.000 0.280 419 S C -0.954 173.548 174.600 -0.164 0.000 1.111 419 S CA -0.266 57.841 58.200 -0.155 0.000 0.887 419 S CB 1.879 65.003 63.200 -0.126 0.000 1.095 419 S HN 0.465 nan 8.310 nan 0.000 0.476 420 A N 1.306 123.973 122.820 -0.256 0.000 2.515 420 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 420 A C -2.083 175.345 177.584 -0.260 0.000 1.059 420 A CA -0.672 51.274 52.037 -0.152 0.000 0.698 420 A CB 0.964 19.913 19.000 -0.085 0.000 1.289 420 A HN 0.727 nan 8.150 nan 0.000 0.404 421 Y N 0.265 120.615 120.300 0.083 0.000 2.409 421 Y HA 0.605 5.155 4.550 -0.000 0.000 0.343 421 Y C -0.216 175.720 175.900 0.060 0.000 0.973 421 Y CA -0.927 57.225 58.100 0.087 0.000 1.064 421 Y CB 2.530 41.009 38.460 0.032 0.000 1.207 421 Y HN 0.381 nan 8.280 nan 0.000 0.452 422 V N 3.585 123.594 119.914 0.158 0.000 2.488 422 V HA 0.224 4.344 4.120 -0.000 0.000 0.293 422 V C -0.842 175.271 176.094 0.031 0.000 1.027 422 V CA -0.784 61.568 62.300 0.086 0.000 0.862 422 V CB 1.190 33.026 31.823 0.022 0.000 1.008 422 V HN 0.758 nan 8.190 nan 0.000 0.428 423 H N 3.108 122.199 119.070 0.036 0.000 2.641 423 H HA 0.634 5.190 4.556 -0.000 0.000 0.295 423 H C -0.134 175.195 175.328 0.002 0.000 1.070 423 H CA 0.276 56.337 56.048 0.021 0.000 1.257 423 H CB 1.768 31.530 29.762 -0.000 0.000 1.393 423 H HN 0.678 nan 8.280 nan 0.000 0.464 424 T N 2.278 116.876 114.554 0.073 0.000 2.830 424 T HA 0.125 4.475 4.350 -0.000 0.000 0.322 424 T C 0.156 174.880 174.700 0.040 0.000 1.501 424 T CA -0.511 61.617 62.100 0.046 0.000 1.036 424 T CB 1.696 70.574 68.868 0.016 0.000 1.379 424 T HN 0.649 nan 8.240 nan 0.000 0.493 425 Q N 0.759 120.582 119.800 0.038 0.000 2.281 425 Q HA 0.240 4.580 4.340 -0.000 0.000 0.215 425 Q C 0.448 176.482 176.000 0.056 0.000 0.867 425 Q CA -0.150 55.679 55.803 0.044 0.000 0.940 425 Q CB 0.856 29.617 28.738 0.037 0.000 1.111 425 Q HN 0.553 nan 8.270 nan 0.000 0.513 426 S N -0.075 115.653 115.700 0.047 0.000 2.474 426 S HA 0.092 4.562 4.470 -0.000 0.000 0.276 426 S C 0.591 175.256 174.600 0.109 0.000 1.227 426 S CA -0.596 57.642 58.200 0.064 0.000 1.050 426 S CB 0.250 63.461 63.200 0.018 0.000 0.939 426 S HN 0.397 nan 8.310 nan 0.000 0.490 427 F N 4.985 124.924 119.950 -0.018 0.000 2.120 427 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 427 F C 2.255 178.043 175.800 -0.020 0.000 1.095 427 F CA 1.706 59.695 58.000 -0.018 0.000 1.249 427 F CB -0.435 38.556 39.000 -0.015 0.000 0.995 427 F HN 0.787 nan 8.300 nan 0.000 0.480 428 A N 0.436 123.201 122.820 -0.092 0.000 1.902 428 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 428 A C 1.926 179.414 177.584 -0.160 0.000 1.181 428 A CA 1.929 53.855 52.037 -0.185 0.000 0.623 428 A CB -0.899 18.057 19.000 -0.073 0.000 0.818 428 A HN 0.494 nan 8.150 nan 0.000 0.443 429 N N 0.190 118.836 118.700 -0.090 0.000 2.120 429 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 429 N C 1.615 177.070 175.510 -0.091 0.000 1.024 429 N CA 1.522 54.527 53.050 -0.075 0.000 0.852 429 N CB -0.483 37.980 38.487 -0.041 0.000 1.003 429 N HN 0.575 nan 8.380 nan 0.000 0.424 430 I N 1.210 121.725 120.570 -0.091 0.000 2.163 430 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 430 I C 1.684 177.711 176.117 -0.150 0.000 1.085 430 I CA 1.011 62.257 61.300 -0.090 0.000 1.347 430 I CB -0.280 37.704 38.000 -0.027 0.000 1.044 430 I HN 0.127 nan 8.210 nan 0.000 0.408 431 N N 0.386 118.929 118.700 -0.261 0.000 2.188 431 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 431 N C 1.821 177.226 175.510 -0.175 0.000 1.018 431 N CA 1.116 54.005 53.050 -0.268 0.000 0.858 431 N CB -0.325 37.902 38.487 -0.433 0.000 0.989 431 N HN 0.477 nan 8.380 nan 0.000 0.426 432 Q N 0.480 120.187 119.800 -0.156 0.000 2.050 432 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 432 Q C 1.931 177.871 176.000 -0.099 0.000 0.980 432 Q CA 1.457 57.192 55.803 -0.113 0.000 0.840 432 Q CB -0.037 28.641 28.738 -0.099 0.000 0.898 432 Q HN 0.352 nan 8.270 nan 0.000 0.424 433 A N 0.854 123.614 122.820 -0.099 0.000 1.865 433 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 433 A C 1.972 179.490 177.584 -0.109 0.000 1.191 433 A CA 1.556 53.536 52.037 -0.095 0.000 0.623 433 A CB -0.801 18.150 19.000 -0.082 0.000 0.826 433 A HN 0.460 nan 8.150 nan 0.000 0.444 434 I N 0.607 121.111 120.570 -0.111 0.000 2.286 434 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 434 I C 2.841 178.902 176.117 -0.093 0.000 1.115 434 I CA 1.714 62.947 61.300 -0.111 0.000 1.392 434 I CB -0.224 37.716 38.000 -0.099 0.000 1.065 434 I HN 0.539 nan 8.210 nan 0.000 0.418 435 S N -0.382 115.270 115.700 -0.080 0.000 2.425 435 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 435 S C 1.433 176.011 174.600 -0.037 0.000 1.024 435 S CA 0.830 59.000 58.200 -0.050 0.000 0.951 435 S CB -0.085 63.086 63.200 -0.049 0.000 0.796 435 S HN 0.325 nan 8.310 nan 0.000 0.498 436 D N 0.935 121.301 120.400 -0.057 0.000 2.388 436 D HA 0.305 4.945 4.640 -0.000 0.000 0.208 436 D C 0.136 176.403 176.300 -0.055 0.000 1.035 436 D CA -0.003 53.971 54.000 -0.043 0.000 0.875 436 D CB -0.077 40.694 40.800 -0.050 0.000 0.984 436 D HN 0.361 nan 8.370 nan 0.000 0.508 437 L N 1.951 123.115 121.223 -0.098 0.000 2.477 437 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 437 L C 0.523 177.268 176.870 -0.208 0.000 1.157 437 L CA 0.252 55.011 54.840 -0.136 0.000 0.889 437 L CB 0.430 42.391 42.059 -0.164 0.000 1.158 437 L HN -0.190 nan 8.230 nan 0.000 0.473 438 E N 3.909 124.028 120.200 -0.136 0.000 2.261 438 E HA 0.164 4.514 4.350 -0.000 0.000 0.308 438 E C -0.519 175.864 176.600 -0.361 0.000 1.400 438 E CA -0.252 56.087 56.400 -0.102 0.000 1.542 438 E CB 0.134 29.931 29.700 0.161 0.000 1.369 438 E HN 0.444 nan 8.360 nan 0.000 0.493 439 V N -3.427 115.962 119.914 -0.874 0.000 3.102 439 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 439 V C 1.066 176.223 176.094 -1.561 0.000 1.135 439 V CA -0.800 60.944 62.300 -0.927 0.000 1.022 439 V CB 1.531 33.074 31.823 -0.466 0.000 1.056 439 V HN 0.197 nan 8.190 nan 0.000 0.436 440 G N 0.038 108.162 108.800 -1.126 0.000 2.572 440 G HA2 0.203 4.163 3.960 -0.000 0.000 0.216 440 G HA3 0.203 4.163 3.960 -0.000 0.000 0.216 440 G C 0.353 174.979 174.900 -0.457 0.000 1.133 440 G CA 0.340 44.991 45.100 -0.748 0.000 0.791 440 G HN 0.797 nan 8.290 nan 0.000 0.538 441 E N -0.401 119.526 120.200 -0.455 0.000 2.274 441 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 441 E C -1.545 174.786 176.600 -0.449 0.000 0.891 441 E CA -0.523 55.621 56.400 -0.426 0.000 0.784 441 E CB 2.958 32.458 29.700 -0.334 0.000 1.225 441 E HN -0.065 nan 8.360 nan 0.000 0.412 442 V N 3.406 123.029 119.914 -0.484 0.000 2.459 442 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 442 V C -1.096 174.723 176.094 -0.460 0.000 1.029 442 V CA -0.725 61.353 62.300 -0.370 0.000 0.874 442 V CB 0.740 32.407 31.823 -0.261 0.000 0.985 442 V HN 0.582 nan 8.190 nan 0.000 0.438 443 Y N 4.372 124.522 120.300 -0.250 0.000 2.341 443 Y HA 0.604 5.154 4.550 -0.000 0.000 0.338 443 Y C -0.084 175.765 175.900 -0.085 0.000 0.965 443 Y CA -0.956 57.055 58.100 -0.147 0.000 1.108 443 Y CB 1.755 40.134 38.460 -0.135 0.000 1.180 443 Y HN 0.353 nan 8.280 nan 0.000 0.458 444 I N 4.329 124.923 120.570 0.040 0.000 2.355 444 I HA 0.201 4.371 4.170 -0.000 0.000 0.288 444 I C -0.268 175.803 176.117 -0.077 0.000 0.999 444 I CA -0.978 60.306 61.300 -0.025 0.000 1.163 444 I CB 0.846 38.828 38.000 -0.030 0.000 1.316 444 I HN 0.752 nan 8.210 nan 0.000 0.454 445 N N 4.983 123.533 118.700 -0.250 0.000 2.758 445 N HA -0.248 4.492 4.740 -0.000 0.000 0.248 445 N C -0.180 175.118 175.510 -0.353 0.000 1.076 445 N CA 0.783 53.527 53.050 -0.510 0.000 0.696 445 N CB -0.709 37.656 38.487 -0.204 0.000 0.979 445 N HN 0.862 nan 8.380 nan 0.000 0.550 446 R N -3.187 117.173 120.500 -0.234 0.000 2.764 446 R HA 0.804 5.144 4.340 -0.000 0.000 0.276 446 R C 0.333 176.735 176.300 0.169 0.000 1.021 446 R CA -0.503 55.634 56.100 0.061 0.000 0.870 446 R CB 0.029 30.391 30.300 0.104 0.000 1.293 446 R HN -0.020 nan 8.270 nan 0.000 0.469 447 G N -0.099 108.773 108.800 0.121 0.000 3.039 447 G HA2 0.459 4.419 3.960 -0.000 0.000 0.159 447 G HA3 0.459 4.419 3.960 -0.000 0.000 0.159 447 G C -0.566 174.278 174.900 -0.093 0.000 1.284 447 G CA -1.186 43.881 45.100 -0.055 0.000 0.996 447 G HN 0.454 nan 8.290 nan 0.000 0.592 448 M N 0.643 120.118 119.600 -0.207 0.000 2.252 448 M HA 0.405 4.885 4.480 -0.000 0.000 0.333 448 M C 0.522 176.793 176.300 -0.049 0.000 1.111 448 M CA 1.522 56.747 55.300 -0.125 0.000 1.140 448 M CB 0.621 33.162 32.600 -0.100 0.000 1.538 448 M HN 0.964 nan 8.290 nan 0.000 0.448 449 G N 2.823 111.612 108.800 -0.019 0.000 2.951 449 G HA2 0.042 4.002 3.960 -0.000 0.000 0.508 449 G HA3 0.042 4.002 3.960 -0.000 0.000 0.508 449 G C -1.235 173.747 174.900 0.136 0.000 1.203 449 G CA -1.025 44.093 45.100 0.031 0.000 1.209 449 G HN 0.660 nan 8.290 nan 0.000 0.552 450 E N 1.360 121.655 120.200 0.157 0.000 2.345 450 E HA 0.647 4.997 4.350 -0.000 0.000 0.259 450 E C 0.555 177.163 176.600 0.013 0.000 1.117 450 E CA -0.428 56.084 56.400 0.187 0.000 0.913 450 E CB 1.023 30.892 29.700 0.282 0.000 1.057 450 E HN 0.627 nan 8.360 nan 0.000 0.432 451 Q N 0.051 119.839 119.800 -0.019 0.000 2.387 451 Q HA 0.276 4.616 4.340 -0.000 0.000 0.273 451 Q C 0.173 176.081 176.000 -0.153 0.000 1.089 451 Q CA -0.942 54.741 55.803 -0.199 0.000 0.824 451 Q CB 1.295 29.934 28.738 -0.165 0.000 1.367 451 Q HN 0.565 nan 8.270 nan 0.000 0.443 452 H N 1.095 119.992 119.070 -0.289 0.000 2.457 452 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 452 H C 1.686 176.618 175.328 -0.659 0.000 1.092 452 H CA 1.418 57.202 56.048 -0.439 0.000 1.309 452 H CB 0.256 29.670 29.762 -0.580 0.000 1.382 452 H HN 0.592 nan 8.280 nan 0.000 0.535 453 Q N 0.893 120.465 119.800 -0.380 0.000 2.360 453 Q HA 0.125 4.465 4.340 -0.000 0.000 0.202 453 Q C 1.153 177.148 176.000 -0.008 0.000 0.915 453 Q CA 0.441 56.093 55.803 -0.250 0.000 0.943 453 Q CB 0.076 28.781 28.738 -0.055 0.000 1.064 453 Q HN 0.257 nan 8.270 nan 0.000 0.511 454 G N 1.087 109.909 108.800 0.036 0.000 2.504 454 G HA2 0.341 4.301 3.960 -0.000 0.000 0.257 454 G HA3 0.341 4.301 3.960 -0.000 0.000 0.257 454 G C -1.264 173.836 174.900 0.333 0.000 1.451 454 G CA -0.452 44.739 45.100 0.151 0.000 1.059 454 G HN 0.233 nan 8.290 nan 0.000 0.550 455 F N -0.331 119.701 119.950 0.137 0.000 2.745 455 F HA 0.368 4.895 4.527 -0.000 0.000 0.343 455 F C -0.791 175.106 175.800 0.161 0.000 1.196 455 F CA -1.395 56.718 58.000 0.188 0.000 1.021 455 F CB 1.385 40.513 39.000 0.214 0.000 1.297 455 F HN 0.508 nan 8.300 nan 0.000 0.486 456 H N 4.665 123.685 119.070 -0.084 0.000 2.908 456 H HA 0.341 4.896 4.556 -0.000 0.000 0.269 456 H C -0.763 174.340 175.328 -0.375 0.000 1.303 456 H CA 0.189 56.147 56.048 -0.149 0.000 1.341 456 H CB 0.119 29.892 29.762 0.018 0.000 1.519 456 H HN 0.472 nan 8.280 nan 0.000 0.505 457 N N 3.378 121.737 118.700 -0.569 0.000 2.664 457 N HA 0.230 4.970 4.740 -0.000 0.000 0.257 457 N C -0.522 174.872 175.510 -0.193 0.000 1.108 457 N CA -0.467 52.259 53.050 -0.540 0.000 0.822 457 N CB 0.952 38.907 38.487 -0.886 0.000 1.199 457 N HN 0.642 nan 8.380 nan 0.000 0.529 458 G N 1.760 110.498 108.800 -0.105 0.000 2.378 458 G HA2 0.212 4.172 3.960 -0.000 0.000 0.255 458 G HA3 0.212 4.172 3.960 -0.000 0.000 0.255 458 G C -0.407 174.627 174.900 0.222 0.000 1.270 458 G CA -0.277 44.841 45.100 0.031 0.000 0.876 458 G HN 0.393 nan 8.290 nan 0.000 0.521 459 W N 1.506 122.762 121.300 -0.073 0.000 2.253 459 W HA 0.513 5.173 4.660 -0.000 0.000 0.348 459 W C 1.139 177.654 176.519 -0.007 0.000 1.229 459 W CA -1.065 56.250 57.345 -0.049 0.000 1.335 459 W CB 0.587 30.017 29.460 -0.050 0.000 1.165 459 W HN 0.834 nan 8.180 nan 0.000 0.631 460 K N -0.292 120.220 120.400 0.188 0.000 1.751 460 K HA -0.330 3.990 4.320 -0.000 0.000 0.134 460 K C 1.089 177.729 176.600 0.067 0.000 1.167 460 K CA 1.814 58.156 56.287 0.092 0.000 0.330 460 K CB -1.130 31.424 32.500 0.090 0.000 0.663 460 K HN 0.425 nan 8.250 nan 0.000 0.817 461 Q N 0.551 120.362 119.800 0.017 0.000 2.403 461 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 461 Q C 1.312 177.392 176.000 0.132 0.000 0.932 461 Q CA 0.668 56.467 55.803 -0.007 0.000 0.945 461 Q CB 0.594 29.214 28.738 -0.197 0.000 1.045 461 Q HN 0.355 nan 8.270 nan 0.000 0.511 462 S N 0.087 115.917 115.700 0.216 0.000 2.607 462 S HA 0.199 4.669 4.470 -0.000 0.000 0.224 462 S C 0.701 175.409 174.600 0.180 0.000 0.969 462 S CA 0.498 58.858 58.200 0.266 0.000 0.927 462 S CB 0.290 63.636 63.200 0.244 0.000 0.772 462 S HN 0.546 nan 8.310 nan 0.000 0.533 463 G N 0.260 109.163 108.800 0.173 0.000 2.337 463 G HA2 0.399 4.359 3.960 -0.000 0.000 0.298 463 G HA3 0.399 4.359 3.960 -0.000 0.000 0.298 463 G C -2.161 172.889 174.900 0.249 0.000 1.335 463 G CA -0.932 44.278 45.100 0.184 0.000 0.875 463 G HN 0.113 nan 8.290 nan 0.000 0.579 464 F N 0.109 120.115 119.950 0.093 0.000 2.588 464 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 464 F C 0.936 176.785 175.800 0.081 0.000 1.134 464 F CA 1.075 59.137 58.000 0.102 0.000 0.961 464 F CB 1.892 41.002 39.000 0.184 0.000 1.239 464 F HN 2.030 nan 8.300 nan 0.000 0.448 465 G N 2.747 111.352 108.800 -0.326 0.000 2.812 465 G HA2 0.226 4.186 3.960 -0.000 0.000 0.219 465 G HA3 0.226 4.186 3.960 -0.000 0.000 0.219 465 G C 0.865 175.813 174.900 0.080 0.000 1.275 465 G CA 0.352 45.411 45.100 -0.068 0.000 0.769 465 G HN 2.383 nan 8.290 nan 0.000 0.527 466 G N -0.400 108.416 108.800 0.026 0.000 2.692 466 G HA2 0.397 4.357 3.960 -0.000 0.000 0.686 466 G HA3 0.397 4.357 3.960 -0.000 0.000 0.686 466 G C -0.704 174.312 174.900 0.194 0.000 1.243 466 G CA 0.913 45.934 45.100 -0.131 0.000 0.782 466 G HN 1.521 nan 8.290 nan 0.000 0.625 467 E N 0.520 120.819 120.200 0.164 0.000 2.343 467 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 467 E C -0.523 176.344 176.600 0.444 0.000 0.895 467 E CA -0.212 56.386 56.400 0.329 0.000 0.767 467 E CB 1.561 31.379 29.700 0.197 0.000 1.248 467 E HN 0.826 nan 8.360 nan 0.000 0.440 468 D N 0.347 121.008 120.400 0.435 0.000 10.639 468 D HA -0.024 4.616 4.640 -0.000 0.000 0.349 468 D C 0.247 176.803 176.300 0.427 0.000 3.131 468 D CA 1.440 55.683 54.000 0.405 0.000 2.623 468 D CB -1.017 40.002 40.800 0.365 0.000 1.239 468 D HN 0.968 nan 8.370 nan 0.000 0.947 469 G N 0.090 109.050 108.800 0.268 0.000 2.692 469 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.248 469 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.248 469 G C 0.891 175.964 174.900 0.288 0.000 1.340 469 G CA 1.106 46.360 45.100 0.256 0.000 0.896 469 G HN 0.841 nan 8.290 nan 0.000 0.570 470 K N -0.807 119.641 120.400 0.080 0.000 2.074 470 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 470 K C 2.356 178.794 176.600 -0.269 0.000 1.048 470 K CA 2.509 58.689 56.287 -0.178 0.000 0.926 470 K CB -0.255 31.970 32.500 -0.459 0.000 0.713 470 K HN 0.466 nan 8.250 nan 0.000 0.444 471 F N -0.374 119.454 119.950 -0.204 0.000 2.456 471 F HA 0.071 4.597 4.527 -0.000 0.000 0.298 471 F C 2.343 178.082 175.800 -0.102 0.000 1.104 471 F CA 0.619 58.382 58.000 -0.394 0.000 1.435 471 F CB -0.177 38.096 39.000 -1.211 0.000 1.078 471 F HN 0.174 nan 8.300 nan 0.000 0.546 472 G N 0.131 109.113 108.800 0.303 0.000 2.395 472 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 472 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 472 G C 1.681 176.824 174.900 0.405 0.000 1.177 472 G CA 0.160 45.522 45.100 0.438 0.000 0.794 472 G HN 0.253 nan 8.290 nan 0.000 0.532 473 L N 0.283 121.727 121.223 0.367 0.000 2.079 473 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 473 L C 2.831 179.875 176.870 0.290 0.000 1.081 473 L CA 1.851 56.904 54.840 0.355 0.000 0.752 473 L CB -0.179 41.996 42.059 0.193 0.000 0.896 473 L HN 0.265 nan 8.230 nan 0.000 0.433 474 E N 0.116 120.418 120.200 0.169 0.000 2.153 474 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 474 E C 2.085 178.757 176.600 0.120 0.000 0.988 474 E CA 1.310 57.778 56.400 0.113 0.000 0.811 474 E CB -0.028 29.714 29.700 0.069 0.000 0.746 474 E HN 0.505 nan 8.360 nan 0.000 0.466 475 Q N -1.381 118.483 119.800 0.107 0.000 2.369 475 Q HA -0.103 4.236 4.340 -0.000 0.000 0.206 475 Q C 0.862 176.805 176.000 -0.095 0.000 0.963 475 Q CA 0.732 56.529 55.803 -0.010 0.000 0.894 475 Q CB 0.002 28.696 28.738 -0.074 0.000 0.965 475 Q HN 0.436 nan 8.270 nan 0.000 0.475 476 Y N -0.313 120.042 120.300 0.093 0.000 2.490 476 Y HA 0.156 4.706 4.550 -0.000 0.000 0.281 476 Y C 0.206 176.148 175.900 0.069 0.000 1.174 476 Y CA 0.248 58.397 58.100 0.082 0.000 1.295 476 Y CB 0.530 39.041 38.460 0.086 0.000 1.062 476 Y HN -0.023 nan 8.280 nan 0.000 0.522 477 L N 0.511 121.835 121.223 0.169 0.000 2.356 477 L HA 0.372 4.712 4.340 -0.000 0.000 0.277 477 L C -0.367 176.554 176.870 0.086 0.000 0.996 477 L CA -0.967 53.946 54.840 0.122 0.000 0.822 477 L CB 1.884 44.005 42.059 0.105 0.000 1.256 477 L HN -0.146 nan 8.230 nan 0.000 0.413 478 E N 2.794 123.041 120.200 0.077 0.000 2.319 478 E HA 0.366 4.716 4.350 -0.000 0.000 0.268 478 E C -1.099 175.541 176.600 0.066 0.000 1.050 478 E CA -0.382 56.057 56.400 0.065 0.000 0.878 478 E CB 1.046 30.781 29.700 0.058 0.000 1.066 478 E HN 0.197 nan 8.360 nan 0.000 0.406 479 K N 1.969 122.408 120.400 0.064 0.000 2.123 479 K HA 0.442 4.762 4.320 -0.000 0.000 0.259 479 K C -0.753 175.894 176.600 0.079 0.000 0.960 479 K CA -0.583 55.747 56.287 0.072 0.000 0.872 479 K CB 1.403 33.939 32.500 0.060 0.000 1.079 479 K HN 0.269 nan 8.250 nan 0.000 0.440 480 K N 1.327 121.791 120.400 0.106 0.000 2.545 480 K HA 0.337 4.657 4.320 -0.000 0.000 0.252 480 K C -1.171 175.522 176.600 0.156 0.000 0.948 480 K CA -0.362 55.993 56.287 0.113 0.000 0.827 480 K CB 1.336 33.885 32.500 0.082 0.000 1.128 480 K HN 0.596 nan 8.250 nan 0.000 0.429 481 T N 2.644 117.275 114.554 0.129 0.000 2.806 481 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 481 T C -0.639 174.157 174.700 0.161 0.000 0.966 481 T CA -0.496 61.672 62.100 0.114 0.000 1.060 481 T CB 1.221 70.145 68.868 0.093 0.000 0.927 481 T HN 0.253 nan 8.240 nan 0.000 0.485 482 V N 4.149 124.153 119.914 0.151 0.000 2.443 482 V HA 0.335 4.455 4.120 -0.000 0.000 0.293 482 V C -1.243 174.947 176.094 0.160 0.000 1.021 482 V CA -1.073 61.354 62.300 0.211 0.000 0.848 482 V CB 0.727 32.701 31.823 0.252 0.000 0.998 482 V HN 0.795 nan 8.190 nan 0.000 0.424 483 Y N 4.869 125.253 120.300 0.139 0.000 2.341 483 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 483 Y C 0.344 176.317 175.900 0.121 0.000 0.997 483 Y CA -0.722 57.447 58.100 0.115 0.000 1.149 483 Y CB 1.167 39.664 38.460 0.063 0.000 1.171 483 Y HN 0.470 nan 8.280 nan 0.000 0.494 484 I N 4.074 124.807 120.570 0.273 0.000 2.390 484 I HA 0.165 4.335 4.170 -0.000 0.000 0.283 484 I C -0.186 176.023 176.117 0.154 0.000 1.016 484 I CA -0.525 60.898 61.300 0.205 0.000 1.151 484 I CB 0.974 39.114 38.000 0.234 0.000 1.293 484 I HN 0.651 nan 8.210 nan 0.000 0.458 485 N N 6.202 124.971 118.700 0.115 0.000 2.420 485 N HA 0.073 4.813 4.740 -0.000 0.000 0.262 485 N C 0.458 176.001 175.510 0.055 0.000 1.144 485 N CA -0.061 53.034 53.050 0.076 0.000 0.952 485 N CB 0.910 39.430 38.487 0.055 0.000 1.081 485 N HN 0.623 nan 8.380 nan 0.000 0.480 486 E N 2.082 122.311 120.200 0.049 0.000 2.474 486 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 486 E C 0.229 176.835 176.600 0.011 0.000 1.041 486 E CA -0.271 56.149 56.400 0.034 0.000 0.874 486 E CB 0.461 30.186 29.700 0.041 0.000 0.914 486 E HN 0.605 nan 8.360 nan 0.000 0.498 487 A N 2.262 125.087 122.820 0.007 0.000 2.524 487 A HA -0.028 4.292 4.320 -0.000 0.000 0.250 487 A C 0.133 177.697 177.584 -0.035 0.000 1.078 487 A CA 0.222 52.252 52.037 -0.011 0.000 0.761 487 A CB 0.124 19.120 19.000 -0.007 0.000 1.012 487 A HN 0.088 nan 8.150 nan 0.000 0.500 488 E N 2.040 122.204 120.200 -0.060 0.000 2.249 488 E HA 0.452 4.802 4.350 -0.000 0.000 0.280 488 E C 0.779 177.260 176.600 -0.199 0.000 1.016 488 E CA 0.036 56.377 56.400 -0.098 0.000 0.830 488 E CB 1.186 30.835 29.700 -0.084 0.000 1.081 488 E HN 0.771 nan 8.360 nan 0.000 0.395 489 G N 2.621 111.292 108.800 -0.216 0.000 2.773 489 G HA2 0.272 4.232 3.960 -0.000 0.000 0.186 489 G HA3 0.272 4.232 3.960 -0.000 0.000 0.186 489 G C -0.684 173.876 174.900 -0.566 0.000 1.411 489 G CA -0.109 44.774 45.100 -0.360 0.000 1.054 489 G HN 0.649 nan 8.290 nan 0.000 0.579 490 H N 0.000 119.074 119.070 0.006 0.000 2.539 490 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 490 H CA 0.000 56.051 56.048 0.005 0.000 1.023 490 H CB 0.000 29.765 29.762 0.004 0.000 1.292 490 H HN 0.000 nan 8.280 nan 0.000 0.496