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 1cw3_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSTYG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYKMSGSGRE LGEYGLQAYT EVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.593 177.584 0.016 0.000 1.274 7 A CA 0.000 52.060 52.037 0.039 0.000 0.836 7 A CB 0.000 19.025 19.000 0.041 0.000 0.831 8 V N 3.030 122.927 119.914 -0.029 0.000 2.394 8 V HA 0.487 4.605 4.120 -0.003 0.000 0.282 8 V C -1.776 174.230 176.094 -0.147 0.000 1.031 8 V CA -1.324 60.868 62.300 -0.180 0.000 0.881 8 V CB 1.048 32.805 31.823 -0.111 0.000 0.982 8 V HN 0.801 nan 8.190 nan 0.000 0.451 9 P HA 0.297 nan 4.420 nan 0.000 0.269 9 P C -0.315 176.972 177.300 -0.021 0.000 1.215 9 P CA -0.184 62.864 63.100 -0.087 0.000 0.780 9 P CB 0.460 32.118 31.700 -0.069 0.000 0.898 10 A N 3.933 126.735 122.820 -0.030 0.000 2.491 10 A HA 0.331 4.649 4.320 -0.003 0.000 0.261 10 A C -1.684 175.816 177.584 -0.140 0.000 1.101 10 A CA -0.807 51.187 52.037 -0.073 0.000 0.772 10 A CB -0.997 17.966 19.000 -0.062 0.000 1.043 10 A HN 0.428 nan 8.150 nan 0.000 0.501 11 P HA 0.116 nan 4.420 nan 0.000 0.276 11 P C -0.794 176.309 177.300 -0.329 0.000 1.244 11 P CA -0.623 62.177 63.100 -0.500 0.000 0.801 11 P CB 0.703 31.706 31.700 -1.162 0.000 1.006 12 N N 1.585 120.137 118.700 -0.247 0.000 2.462 12 N HA 0.034 4.772 4.740 -0.003 0.000 0.242 12 N C 0.770 176.008 175.510 -0.453 0.000 1.010 12 N CA 0.004 52.915 53.050 -0.232 0.000 0.939 12 N CB 0.489 38.932 38.487 -0.074 0.000 1.127 12 N HN 0.248 nan 8.380 nan 0.000 0.509 13 Q N 1.581 120.988 119.800 -0.655 0.000 2.488 13 Q HA -0.062 4.276 4.340 -0.003 0.000 0.211 13 Q C -0.223 175.365 176.000 -0.687 0.000 0.967 13 Q CA 0.815 55.911 55.803 -1.178 0.000 0.926 13 Q CB 0.251 28.428 28.738 -0.935 0.000 0.992 13 Q HN 0.520 nan 8.270 nan 0.000 0.506 14 Q N 0.509 120.092 119.800 -0.362 0.000 3.048 14 Q HA 0.182 4.520 4.340 -0.003 0.000 0.337 14 Q C -2.497 173.430 176.000 -0.121 0.000 0.845 14 Q CA -1.559 54.126 55.803 -0.197 0.000 0.942 14 Q CB 1.205 29.848 28.738 -0.159 0.000 1.454 14 Q HN 0.077 nan 8.270 nan 0.000 0.392 15 P HA -0.012 nan 4.420 nan 0.000 0.268 15 P C -0.255 177.036 177.300 -0.015 0.000 1.204 15 P CA -0.081 63.023 63.100 0.008 0.000 0.768 15 P CB 1.098 32.779 31.700 -0.032 0.000 0.842 16 E N 1.374 121.568 120.200 -0.009 0.000 2.383 16 E HA 0.213 4.561 4.350 -0.003 0.000 0.264 16 E C -0.703 175.666 176.600 -0.384 0.000 1.050 16 E CA -0.528 55.704 56.400 -0.280 0.000 0.896 16 E CB 0.634 30.042 29.700 -0.488 0.000 0.982 16 E HN 0.152 nan 8.360 nan 0.000 0.424 17 V N 5.534 125.176 119.914 -0.454 0.000 2.370 17 V HA 0.158 4.276 4.120 -0.003 0.000 0.283 17 V C -0.142 175.671 176.094 -0.468 0.000 1.023 17 V CA -0.167 61.949 62.300 -0.306 0.000 0.857 17 V CB 0.956 32.675 31.823 -0.173 0.000 0.985 17 V HN 0.706 nan 8.190 nan 0.000 0.443 18 F N 1.659 121.612 119.950 0.004 0.000 2.694 18 F HA 0.271 4.797 4.527 -0.003 0.000 0.292 18 F C 0.912 176.594 175.800 -0.197 0.000 1.121 18 F CA -0.129 57.842 58.000 -0.049 0.000 1.352 18 F CB 0.352 39.373 39.000 0.035 0.000 1.107 18 F HN 0.373 nan 8.300 nan 0.000 0.597 19 C N 1.970 121.240 119.300 -0.050 0.000 2.396 19 C HA 0.449 4.907 4.460 -0.003 0.000 0.321 19 C C 0.423 175.226 174.990 -0.313 0.000 1.233 19 C CA -0.852 57.890 59.018 -0.460 0.000 1.440 19 C CB 0.755 28.218 27.740 -0.462 0.000 2.110 19 C HN 0.556 nan 8.230 nan 0.000 0.473 20 N N 0.873 119.353 118.700 -0.367 0.000 2.073 20 N HA 0.022 4.760 4.740 -0.003 0.000 0.227 20 N C -0.279 175.187 175.510 -0.073 0.000 1.367 20 N CA -0.258 52.688 53.050 -0.174 0.000 0.775 20 N CB 0.107 38.494 38.487 -0.167 0.000 1.234 20 N HN 0.786 nan 8.380 nan 0.000 0.512 21 Q N 0.169 119.957 119.800 -0.020 0.000 2.738 21 Q HA 0.579 4.917 4.340 -0.003 0.000 0.197 21 Q C -0.467 175.838 176.000 0.508 0.000 1.012 21 Q CA -0.812 55.146 55.803 0.258 0.000 0.968 21 Q CB 1.592 30.527 28.738 0.329 0.000 1.590 21 Q HN 0.108 nan 8.270 nan 0.000 0.490 22 I N 1.121 121.982 120.570 0.484 0.000 2.336 22 I HA 0.211 4.379 4.170 -0.003 0.000 0.292 22 I C -1.060 175.184 176.117 0.212 0.000 0.991 22 I CA -0.407 61.104 61.300 0.352 0.000 1.227 22 I CB 0.823 38.974 38.000 0.253 0.000 1.366 22 I HN 0.364 nan 8.210 nan 0.000 0.466 23 F N 8.443 128.298 119.950 -0.158 0.000 2.371 23 F HA 0.595 5.120 4.527 -0.003 0.000 0.363 23 F C -0.476 175.107 175.800 -0.362 0.000 1.122 23 F CA -0.393 57.249 58.000 -0.596 0.000 1.129 23 F CB 0.359 38.896 39.000 -0.772 0.000 1.173 23 F HN 0.179 nan 8.300 nan 0.000 0.489 24 I N 5.728 125.806 120.570 -0.821 0.000 2.571 24 I HA 0.187 4.355 4.170 -0.003 0.000 0.289 24 I C -0.382 175.362 176.117 -0.622 0.000 1.115 24 I CA -0.977 60.016 61.300 -0.512 0.000 1.045 24 I CB 1.782 39.731 38.000 -0.086 0.000 1.238 24 I HN 0.482 nan 8.210 nan 0.000 0.424 25 N N 4.798 123.194 118.700 -0.508 0.000 2.740 25 N HA -0.242 4.496 4.740 -0.003 0.000 0.248 25 N C 0.102 175.303 175.510 -0.515 0.000 1.062 25 N CA 1.338 54.159 53.050 -0.381 0.000 0.704 25 N CB -0.981 37.398 38.487 -0.181 0.000 0.968 25 N HN 0.961 nan 8.380 nan 0.000 0.547 26 N N -1.645 116.498 118.700 -0.929 0.000 2.753 26 N HA -0.240 4.499 4.740 -0.003 0.000 0.251 26 N C -0.916 174.155 175.510 -0.733 0.000 1.097 26 N CA 1.289 53.856 53.050 -0.804 0.000 0.786 26 N CB -0.390 37.968 38.487 -0.215 0.000 1.137 26 N HN 0.612 nan 8.380 nan 0.000 0.566 27 E N -0.819 118.790 120.200 -0.985 0.000 2.312 27 E HA 0.369 4.718 4.350 -0.003 0.000 0.267 27 E C -0.999 175.012 176.600 -0.983 0.000 0.894 27 E CA -0.697 55.285 56.400 -0.696 0.000 0.773 27 E CB 1.142 30.618 29.700 -0.374 0.000 1.241 27 E HN 0.128 nan 8.360 nan 0.000 0.432 28 W N 1.974 123.086 121.300 -0.314 0.000 2.338 28 W HA 0.273 4.931 4.660 -0.003 0.000 0.307 28 W C 0.093 176.499 176.519 -0.188 0.000 1.167 28 W CA -0.283 56.952 57.345 -0.184 0.000 1.208 28 W CB 0.799 30.278 29.460 0.031 0.000 1.228 28 W HN 0.376 nan 8.180 nan 0.000 0.499 29 H N 1.420 120.666 119.070 0.294 0.000 2.821 29 H HA 0.294 4.848 4.556 -0.003 0.000 0.373 29 H C -0.539 174.901 175.328 0.186 0.000 1.165 29 H CA -1.038 55.116 56.048 0.176 0.000 1.154 29 H CB 1.409 31.224 29.762 0.088 0.000 1.765 29 H HN 0.299 nan 8.280 nan 0.000 0.549 30 D N 0.343 120.906 120.400 0.271 0.000 2.312 30 D HA 0.374 5.012 4.640 -0.003 0.000 0.248 30 D C 0.387 176.790 176.300 0.172 0.000 1.086 30 D CA -0.491 53.621 54.000 0.187 0.000 0.948 30 D CB 1.711 42.590 40.800 0.131 0.000 1.162 30 D HN 0.619 nan 8.370 nan 0.000 0.446 31 A N 1.008 123.920 122.820 0.155 0.000 2.507 31 A HA 0.056 4.374 4.320 -0.003 0.000 0.235 31 A C 1.577 179.222 177.584 0.101 0.000 1.070 31 A CA -0.372 51.748 52.037 0.138 0.000 0.768 31 A CB 0.309 19.396 19.000 0.145 0.000 1.011 31 A HN 0.439 nan 8.150 nan 0.000 0.502 32 V N 2.161 122.123 119.914 0.081 0.000 2.380 32 V HA -0.259 3.859 4.120 -0.003 0.000 0.251 32 V C 2.657 178.784 176.094 0.055 0.000 1.063 32 V CA 2.799 65.131 62.300 0.054 0.000 1.055 32 V CB -0.824 31.024 31.823 0.042 0.000 0.657 32 V HN 1.119 nan 8.190 nan 0.000 0.455 33 S N -1.029 114.712 115.700 0.067 0.000 2.561 33 S HA -0.050 4.418 4.470 -0.003 0.000 0.225 33 S C 1.248 175.890 174.600 0.069 0.000 0.977 33 S CA 0.419 58.657 58.200 0.065 0.000 0.926 33 S CB -0.222 63.021 63.200 0.072 0.000 0.769 33 S HN 0.594 nan 8.310 nan 0.000 0.533 34 R N -0.160 120.388 120.500 0.079 0.000 3.977 34 R HA -0.132 4.206 4.340 -0.003 0.000 0.428 34 R C -0.616 175.737 176.300 0.089 0.000 1.079 34 R CA 1.226 57.374 56.100 0.079 0.000 1.269 34 R CB -1.900 28.436 30.300 0.061 0.000 1.856 34 R HN 0.521 nan 8.270 nan 0.000 0.551 35 K N 1.208 121.672 120.400 0.106 0.000 2.202 35 K HA 0.232 4.550 4.320 -0.003 0.000 0.264 35 K C 0.748 177.448 176.600 0.167 0.000 1.010 35 K CA 0.653 57.017 56.287 0.128 0.000 0.940 35 K CB 0.875 33.459 32.500 0.140 0.000 0.983 35 K HN 0.192 nan 8.250 nan 0.000 0.475 36 T N -1.279 113.380 114.554 0.175 0.000 2.865 36 T HA 0.704 5.052 4.350 -0.003 0.000 0.294 36 T C -0.858 174.014 174.700 0.286 0.000 1.119 36 T CA -1.039 61.169 62.100 0.180 0.000 1.007 36 T CB 0.783 69.675 68.868 0.041 0.000 1.225 36 T HN 0.495 nan 8.240 nan 0.000 0.515 37 F N -1.188 118.806 119.950 0.074 0.000 2.588 37 F HA 0.859 5.384 4.527 -0.003 0.000 0.310 37 F C -3.151 172.675 175.800 0.044 0.000 1.082 37 F CA -2.734 55.326 58.000 0.100 0.000 0.929 37 F CB 1.636 40.717 39.000 0.134 0.000 1.254 37 F HN 0.439 nan 8.300 nan 0.000 0.455 38 P HA 0.206 nan 4.420 nan 0.000 0.286 38 P C -1.035 176.261 177.300 -0.007 0.000 1.261 38 P CA -0.213 62.863 63.100 -0.040 0.000 0.821 38 P CB 2.050 33.772 31.700 0.037 0.000 1.013 39 T N 1.636 116.136 114.554 -0.089 0.000 2.792 39 T HA 0.398 4.746 4.350 -0.003 0.000 0.280 39 T C -0.515 174.174 174.700 -0.018 0.000 0.990 39 T CA -0.503 61.578 62.100 -0.032 0.000 0.960 39 T CB 0.271 69.092 68.868 -0.078 0.000 0.939 39 T HN 0.075 nan 8.240 nan 0.000 0.439 40 V N 5.577 125.496 119.914 0.008 0.000 2.716 40 V HA 0.421 4.539 4.120 -0.003 0.000 0.304 40 V C 0.609 176.711 176.094 0.012 0.000 1.053 40 V CA -1.031 61.280 62.300 0.018 0.000 0.984 40 V CB 1.602 33.458 31.823 0.056 0.000 1.021 40 V HN 0.949 nan 8.190 nan 0.000 0.467 41 N N 4.813 123.522 118.700 0.015 0.000 2.420 41 N HA 0.251 4.989 4.740 -0.003 0.000 0.249 41 N C -1.541 173.979 175.510 0.017 0.000 1.033 41 N CA -1.499 51.557 53.050 0.010 0.000 0.944 41 N CB 1.422 39.917 38.487 0.015 0.000 1.113 41 N HN 0.413 nan 8.380 nan 0.000 0.502 42 P HA -0.078 nan 4.420 nan 0.000 0.228 42 P C 0.333 177.525 177.300 -0.179 0.000 1.151 42 P CA 0.907 64.040 63.100 0.055 0.000 0.770 42 P CB 0.363 32.059 31.700 -0.008 0.000 0.786 43 S N -0.492 115.151 115.700 -0.095 0.000 2.425 43 S HA -0.031 4.437 4.470 -0.003 0.000 0.225 43 S C 1.851 176.494 174.600 0.072 0.000 1.024 43 S CA 1.639 59.871 58.200 0.053 0.000 0.951 43 S CB -0.684 62.617 63.200 0.167 0.000 0.796 43 S HN 0.418 nan 8.310 nan 0.000 0.498 44 T N -2.707 111.825 114.554 -0.036 0.000 2.971 44 T HA 0.475 4.823 4.350 -0.003 0.000 0.252 44 T C 1.578 176.193 174.700 -0.141 0.000 1.022 44 T CA 0.764 62.826 62.100 -0.063 0.000 0.980 44 T CB 0.314 69.166 68.868 -0.026 0.000 1.044 44 T HN 0.519 nan 8.240 nan 0.000 0.501 45 G N 1.545 110.238 108.800 -0.178 0.000 2.184 45 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.264 45 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.264 45 G C -0.095 174.793 174.900 -0.020 0.000 0.975 45 G CA 0.219 45.234 45.100 -0.142 0.000 0.642 45 G HN 0.605 nan 8.290 nan 0.000 0.536 46 E N -0.020 120.165 120.200 -0.025 0.000 2.319 46 E HA 0.498 4.846 4.350 -0.003 0.000 0.268 46 E C 0.615 177.213 176.600 -0.002 0.000 1.050 46 E CA -0.630 55.763 56.400 -0.012 0.000 0.878 46 E CB 1.818 31.505 29.700 -0.022 0.000 1.066 46 E HN 0.140 nan 8.360 nan 0.000 0.406 47 V N 3.434 123.345 119.914 -0.005 0.000 2.614 47 V HA 0.036 4.154 4.120 -0.003 0.000 0.291 47 V C 1.665 177.742 176.094 -0.029 0.000 1.049 47 V CA 0.190 62.483 62.300 -0.011 0.000 1.038 47 V CB 0.534 32.351 31.823 -0.011 0.000 0.980 47 V HN 0.597 nan 8.190 nan 0.000 0.481 48 I N 3.365 123.912 120.570 -0.039 0.000 2.296 48 I HA 0.065 4.233 4.170 -0.003 0.000 0.242 48 I C 0.988 177.061 176.117 -0.074 0.000 1.087 48 I CA 1.240 62.508 61.300 -0.053 0.000 1.393 48 I CB 0.195 38.163 38.000 -0.053 0.000 1.093 48 I HN 0.868 nan 8.210 nan 0.000 0.421 49 C N -1.596 117.650 119.300 -0.090 0.000 3.249 49 C HA 0.539 4.997 4.460 -0.003 0.000 0.350 49 C C -1.031 173.873 174.990 -0.144 0.000 1.431 49 C CA -1.019 57.934 59.018 -0.109 0.000 1.209 49 C CB 1.223 28.889 27.740 -0.123 0.000 1.546 49 C HN 0.244 nan 8.230 nan 0.000 0.450 50 Q N 0.431 120.141 119.800 -0.149 0.000 2.230 50 Q HA 0.806 5.144 4.340 -0.003 0.000 0.253 50 Q C -0.797 175.040 176.000 -0.271 0.000 0.919 50 Q CA -0.265 55.425 55.803 -0.188 0.000 0.908 50 Q CB 1.689 30.364 28.738 -0.104 0.000 1.245 50 Q HN 0.778 nan 8.270 nan 0.000 0.437 51 V N 2.018 121.643 119.914 -0.482 0.000 2.656 51 V HA 0.708 4.826 4.120 -0.003 0.000 0.307 51 V C -0.590 175.313 176.094 -0.318 0.000 1.051 51 V CA -1.272 60.718 62.300 -0.516 0.000 0.893 51 V CB 1.830 33.129 31.823 -0.874 0.000 0.999 51 V HN 0.940 nan 8.190 nan 0.000 0.426 52 A N 2.787 125.589 122.820 -0.031 0.000 2.561 52 A HA 0.131 4.449 4.320 -0.003 0.000 0.251 52 A C 0.445 178.229 177.584 0.334 0.000 1.062 52 A CA 0.328 52.453 52.037 0.146 0.000 0.761 52 A CB -0.208 18.898 19.000 0.177 0.000 0.986 52 A HN 0.890 nan 8.150 nan 0.000 0.510 53 E N 3.226 123.651 120.200 0.375 0.000 1.936 53 E HA 0.342 4.690 4.350 -0.003 0.000 0.267 53 E C 0.659 177.394 176.600 0.225 0.000 1.076 53 E CA -0.243 56.395 56.400 0.395 0.000 0.870 53 E CB 0.216 30.169 29.700 0.422 0.000 1.093 53 E HN 0.784 nan 8.360 nan 0.000 0.411 54 G N 3.490 112.399 108.800 0.182 0.000 2.483 54 G HA2 0.080 4.038 3.960 -0.003 0.000 0.248 54 G HA3 0.080 4.038 3.960 -0.003 0.000 0.248 54 G C -0.334 174.634 174.900 0.114 0.000 1.248 54 G CA -0.256 44.928 45.100 0.141 0.000 0.838 54 G HN 0.568 nan 8.290 nan 0.000 0.566 55 D N -0.363 120.100 120.400 0.105 0.000 2.837 55 D HA 0.194 4.832 4.640 -0.003 0.000 0.294 55 D C 1.321 177.670 176.300 0.082 0.000 1.158 55 D CA -0.778 53.277 54.000 0.092 0.000 1.073 55 D CB 1.755 42.606 40.800 0.086 0.000 1.419 55 D HN 0.285 nan 8.370 nan 0.000 0.584 56 K N 0.417 120.859 120.400 0.070 0.000 2.089 56 K HA -0.185 4.133 4.320 -0.003 0.000 0.210 56 K C 1.500 178.143 176.600 0.072 0.000 1.048 56 K CA 1.814 58.142 56.287 0.068 0.000 0.926 56 K CB 0.060 32.586 32.500 0.043 0.000 0.714 56 K HN 0.308 nan 8.250 nan 0.000 0.448 57 E N 0.139 120.375 120.200 0.060 0.000 2.153 57 E HA -0.174 4.175 4.350 -0.003 0.000 0.194 57 E C 1.550 178.189 176.600 0.065 0.000 0.988 57 E CA 1.171 57.605 56.400 0.056 0.000 0.811 57 E CB -0.004 29.723 29.700 0.044 0.000 0.746 57 E HN 0.493 nan 8.360 nan 0.000 0.466 58 D N 0.409 120.855 120.400 0.076 0.000 2.162 58 D HA -0.080 4.559 4.640 -0.003 0.000 0.203 58 D C 2.163 178.512 176.300 0.081 0.000 0.967 58 D CA 0.659 54.709 54.000 0.083 0.000 0.840 58 D CB 0.140 41.001 40.800 0.102 0.000 0.972 58 D HN 0.029 nan 8.370 nan 0.000 0.482 59 V N 2.044 122.011 119.914 0.088 0.000 2.343 59 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 59 V C 1.919 178.068 176.094 0.092 0.000 1.051 59 V CA 1.697 64.047 62.300 0.084 0.000 1.036 59 V CB -0.440 31.449 31.823 0.109 0.000 0.654 59 V HN 0.012 nan 8.190 nan 0.000 0.451 60 D N -0.050 120.438 120.400 0.147 0.000 2.149 60 D HA -0.159 4.480 4.640 -0.003 0.000 0.198 60 D C 2.268 178.631 176.300 0.105 0.000 0.990 60 D CA 1.199 55.320 54.000 0.202 0.000 0.839 60 D CB -0.193 40.696 40.800 0.149 0.000 0.948 60 D HN 0.416 nan 8.370 nan 0.000 0.460 61 K N 0.273 120.712 120.400 0.064 0.000 2.057 61 K HA -0.007 4.311 4.320 -0.003 0.000 0.206 61 K C 2.119 178.728 176.600 0.014 0.000 1.050 61 K CA 0.999 57.306 56.287 0.034 0.000 0.935 61 K CB -0.069 32.447 32.500 0.027 0.000 0.715 61 K HN 0.039 nan 8.250 nan 0.000 0.439 62 A N 1.153 123.980 122.820 0.010 0.000 1.877 62 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 62 A C 2.369 179.917 177.584 -0.060 0.000 1.186 62 A CA 1.393 53.416 52.037 -0.023 0.000 0.620 62 A CB -0.685 18.308 19.000 -0.012 0.000 0.822 62 A HN 0.067 nan 8.150 nan 0.000 0.443 63 V N -0.029 119.826 119.914 -0.099 0.000 2.407 63 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 63 V C 2.449 178.488 176.094 -0.091 0.000 1.055 63 V CA 2.431 64.617 62.300 -0.190 0.000 1.049 63 V CB -0.666 30.839 31.823 -0.529 0.000 0.662 63 V HN 0.546 nan 8.190 nan 0.000 0.455 64 K N 0.083 120.468 120.400 -0.026 0.000 2.097 64 K HA -0.042 4.276 4.320 -0.003 0.000 0.205 64 K C 2.253 178.854 176.600 0.002 0.000 1.050 64 K CA 1.342 57.635 56.287 0.010 0.000 0.938 64 K CB -0.377 32.140 32.500 0.029 0.000 0.718 64 K HN 0.484 nan 8.250 nan 0.000 0.442 65 A N 1.092 123.902 122.820 -0.017 0.000 1.897 65 A HA -0.034 4.284 4.320 -0.003 0.000 0.215 65 A C 2.314 179.886 177.584 -0.022 0.000 1.181 65 A CA 1.617 53.638 52.037 -0.026 0.000 0.620 65 A CB -0.657 18.309 19.000 -0.056 0.000 0.821 65 A HN 0.304 nan 8.150 nan 0.000 0.443 66 A N 0.066 122.865 122.820 -0.035 0.000 1.877 66 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 66 A C 2.180 179.792 177.584 0.047 0.000 1.186 66 A CA 2.161 54.184 52.037 -0.023 0.000 0.620 66 A CB -0.495 18.466 19.000 -0.064 0.000 0.822 66 A HN 0.449 nan 8.150 nan 0.000 0.443 67 R N 0.384 120.905 120.500 0.035 0.000 2.096 67 R HA -0.112 4.226 4.340 -0.003 0.000 0.240 67 R C 2.139 178.528 176.300 0.149 0.000 1.139 67 R CA 2.246 58.404 56.100 0.096 0.000 0.952 67 R CB -1.094 29.242 30.300 0.060 0.000 0.854 67 R HN 0.408 nan 8.270 nan 0.000 0.436 68 A N 0.300 123.176 122.820 0.093 0.000 1.865 68 A HA -0.085 4.234 4.320 -0.003 0.000 0.217 68 A C 2.396 180.048 177.584 0.114 0.000 1.191 68 A CA 2.116 54.204 52.037 0.085 0.000 0.623 68 A CB -1.267 17.761 19.000 0.048 0.000 0.826 68 A HN 0.522 nan 8.150 nan 0.000 0.444 69 A N -2.323 120.566 122.820 0.115 0.000 2.125 69 A HA 0.003 4.321 4.320 -0.003 0.000 0.219 69 A C 1.724 179.477 177.584 0.283 0.000 1.156 69 A CA 1.364 53.489 52.037 0.147 0.000 0.671 69 A CB -0.572 18.466 19.000 0.064 0.000 0.794 69 A HN 0.626 nan 8.150 nan 0.000 0.459 70 F N 0.209 120.236 119.950 0.128 0.000 2.693 70 F HA 0.206 4.731 4.527 -0.002 0.000 0.303 70 F C 0.606 176.476 175.800 0.117 0.000 1.097 70 F CA -0.288 57.812 58.000 0.167 0.000 1.330 70 F CB 0.191 39.274 39.000 0.138 0.000 1.067 70 F HN 0.097 nan 8.300 nan 0.000 0.565 71 Q N 1.686 121.543 119.800 0.096 0.000 2.337 71 Q HA 0.075 4.413 4.340 -0.003 0.000 0.270 71 Q C -0.246 175.715 176.000 -0.066 0.000 1.002 71 Q CA -0.294 55.522 55.803 0.021 0.000 0.888 71 Q CB 1.149 29.918 28.738 0.051 0.000 1.222 71 Q HN 0.253 nan 8.270 nan 0.000 0.400 72 L N 1.784 122.952 121.223 -0.092 0.000 2.601 72 L HA 0.095 4.433 4.340 -0.003 0.000 0.277 72 L C 1.212 178.052 176.870 -0.051 0.000 1.219 72 L CA 2.122 56.901 54.840 -0.101 0.000 0.915 72 L CB 0.052 42.069 42.059 -0.070 0.000 1.160 72 L HN 0.941 nan 8.230 nan 0.000 0.494 73 G N 1.866 110.634 108.800 -0.053 0.000 2.175 73 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.244 73 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.244 73 G C 0.252 175.148 174.900 -0.006 0.000 0.982 73 G CA 0.238 45.323 45.100 -0.026 0.000 0.641 73 G HN 1.070 nan 8.290 nan 0.000 0.527 74 S N 0.145 115.846 115.700 0.002 0.000 2.617 74 S HA 0.644 5.112 4.470 -0.003 0.000 0.269 74 S C -0.730 173.912 174.600 0.070 0.000 1.292 74 S CA -0.556 57.672 58.200 0.047 0.000 1.010 74 S CB 2.236 65.485 63.200 0.082 0.000 0.944 74 S HN -0.034 nan 8.310 nan 0.000 0.536 75 P HA -0.155 nan 4.420 nan 0.000 0.216 75 P C 1.169 178.585 177.300 0.194 0.000 1.154 75 P CA 1.399 64.570 63.100 0.119 0.000 0.865 75 P CB -0.073 31.706 31.700 0.131 0.000 0.789 76 W N -0.259 121.060 121.300 0.032 0.000 2.436 76 W HA -0.113 4.545 4.660 -0.003 0.000 0.284 76 W C 1.663 178.198 176.519 0.026 0.000 1.225 76 W CA 0.666 58.048 57.345 0.062 0.000 1.271 76 W CB -0.062 29.463 29.460 0.109 0.000 1.114 76 W HN -0.143 nan 8.180 nan 0.000 0.559 77 R N 0.254 120.748 120.500 -0.009 0.000 2.119 77 R HA -0.002 4.337 4.340 -0.003 0.000 0.222 77 R C 2.038 178.245 176.300 -0.154 0.000 1.088 77 R CA 0.768 56.760 56.100 -0.180 0.000 0.984 77 R CB -0.543 29.636 30.300 -0.202 0.000 0.884 77 R HN 0.288 nan 8.270 nan 0.000 0.447 78 R N -0.359 120.089 120.500 -0.086 0.000 2.210 78 R HA 0.180 4.518 4.340 -0.003 0.000 0.203 78 R C 0.999 177.249 176.300 -0.083 0.000 1.010 78 R CA -0.169 55.888 56.100 -0.072 0.000 1.008 78 R CB 0.049 30.325 30.300 -0.040 0.000 0.923 78 R HN 0.078 nan 8.270 nan 0.000 0.469 79 M N 2.026 121.568 119.600 -0.096 0.000 2.250 79 M HA -0.053 4.425 4.480 -0.003 0.000 0.337 79 M C -0.629 175.606 176.300 -0.109 0.000 1.161 79 M CA 0.379 55.621 55.300 -0.097 0.000 1.088 79 M CB 0.554 33.113 32.600 -0.069 0.000 1.639 79 M HN -0.068 nan 8.290 nan 0.000 0.447 80 D N 3.569 123.933 120.400 -0.059 0.000 2.443 80 D HA 0.073 4.711 4.640 -0.003 0.000 0.239 80 D C 0.728 177.013 176.300 -0.025 0.000 1.136 80 D CA 0.430 54.413 54.000 -0.029 0.000 0.879 80 D CB 1.017 41.821 40.800 0.007 0.000 1.195 80 D HN 0.760 nan 8.370 nan 0.000 0.443 81 A N 2.275 125.075 122.820 -0.033 0.000 1.933 81 A HA -0.204 4.115 4.320 -0.003 0.000 0.218 81 A C 2.111 179.698 177.584 0.005 0.000 1.175 81 A CA 2.033 54.051 52.037 -0.032 0.000 0.628 81 A CB -0.531 18.467 19.000 -0.003 0.000 0.814 81 A HN 0.587 nan 8.150 nan 0.000 0.444 82 S N -1.169 114.547 115.700 0.026 0.000 2.402 82 S HA -0.237 4.232 4.470 -0.003 0.000 0.229 82 S C 1.828 176.450 174.600 0.036 0.000 1.021 82 S CA 1.557 59.776 58.200 0.032 0.000 0.974 82 S CB -0.705 62.517 63.200 0.036 0.000 0.800 82 S HN 0.735 nan 8.310 nan 0.000 0.484 83 H N 1.409 120.458 119.070 -0.035 0.000 2.462 83 H HA 0.242 4.796 4.556 -0.003 0.000 0.292 83 H C 2.297 177.603 175.328 -0.037 0.000 1.049 83 H CA 1.270 57.295 56.048 -0.037 0.000 1.334 83 H CB -0.030 29.706 29.762 -0.043 0.000 1.404 83 H HN 0.347 nan 8.280 nan 0.000 0.544 84 R N -0.798 119.698 120.500 -0.007 0.000 2.120 84 R HA -0.058 4.281 4.340 -0.003 0.000 0.234 84 R C 2.463 178.781 176.300 0.030 0.000 1.123 84 R CA 0.989 57.098 56.100 0.015 0.000 0.975 84 R CB -0.296 29.988 30.300 -0.026 0.000 0.866 84 R HN 0.402 nan 8.270 nan 0.000 0.446 85 G N 0.968 109.769 108.800 0.002 0.000 2.408 85 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.217 85 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.217 85 G C 1.416 176.289 174.900 -0.044 0.000 1.150 85 G CA 0.147 45.255 45.100 0.013 0.000 0.776 85 G HN 0.115 nan 8.290 nan 0.000 0.542 86 R N 0.206 120.615 120.500 -0.152 0.000 2.081 86 R HA 0.092 4.430 4.340 -0.003 0.000 0.235 86 R C 2.614 178.778 176.300 -0.227 0.000 1.131 86 R CA 0.553 56.523 56.100 -0.217 0.000 0.960 86 R CB -1.050 29.010 30.300 -0.400 0.000 0.856 86 R HN 0.384 nan 8.270 nan 0.000 0.436 87 L N 0.510 121.537 121.223 -0.327 0.000 2.083 87 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 87 L C 2.522 179.351 176.870 -0.067 0.000 1.083 87 L CA 1.014 55.618 54.840 -0.393 0.000 0.752 87 L CB -0.443 41.120 42.059 -0.826 0.000 0.899 87 L HN 0.126 nan 8.230 nan 0.000 0.433 88 L N -0.415 120.889 121.223 0.134 0.000 2.093 88 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 88 L C 2.379 179.348 176.870 0.166 0.000 1.085 88 L CA 0.955 55.967 54.840 0.288 0.000 0.755 88 L CB -0.470 41.749 42.059 0.267 0.000 0.904 88 L HN 0.362 nan 8.230 nan 0.000 0.435 89 N N -0.099 118.649 118.700 0.080 0.000 2.244 89 N HA -0.188 4.550 4.740 -0.003 0.000 0.183 89 N C 1.943 177.483 175.510 0.050 0.000 1.016 89 N CA 0.889 53.972 53.050 0.055 0.000 0.866 89 N CB -0.092 38.404 38.487 0.016 0.000 0.980 89 N HN 0.165 nan 8.380 nan 0.000 0.430 90 R N 1.323 121.841 120.500 0.029 0.000 2.075 90 R HA -0.017 4.321 4.340 -0.003 0.000 0.232 90 R C 2.080 178.426 176.300 0.078 0.000 1.126 90 R CA 0.776 56.893 56.100 0.028 0.000 0.963 90 R CB -0.932 29.357 30.300 -0.019 0.000 0.858 90 R HN 0.137 nan 8.270 nan 0.000 0.435 91 L N 0.330 121.639 121.223 0.142 0.000 2.042 91 L HA -0.018 4.321 4.340 -0.003 0.000 0.210 91 L C 2.071 179.009 176.870 0.113 0.000 1.076 91 L CA 2.311 57.251 54.840 0.167 0.000 0.749 91 L CB -1.058 41.158 42.059 0.261 0.000 0.893 91 L HN 0.275 nan 8.230 nan 0.000 0.432 92 A N -1.069 121.817 122.820 0.110 0.000 1.972 92 A HA -0.200 4.119 4.320 -0.003 0.000 0.219 92 A C 1.980 179.609 177.584 0.075 0.000 1.169 92 A CA 1.787 53.879 52.037 0.092 0.000 0.635 92 A CB -0.722 18.333 19.000 0.091 0.000 0.810 92 A HN 0.540 nan 8.150 nan 0.000 0.446 93 D N 0.064 120.504 120.400 0.068 0.000 2.117 93 D HA -0.072 4.566 4.640 -0.003 0.000 0.198 93 D C 1.941 178.280 176.300 0.066 0.000 0.982 93 D CA 0.947 54.983 54.000 0.059 0.000 0.828 93 D CB -0.278 40.550 40.800 0.046 0.000 0.967 93 D HN 0.463 nan 8.370 nan 0.000 0.464 94 L N 0.411 121.676 121.223 0.069 0.000 2.141 94 L HA -0.063 4.275 4.340 -0.003 0.000 0.209 94 L C 2.489 179.420 176.870 0.102 0.000 1.094 94 L CA 0.550 55.433 54.840 0.072 0.000 0.763 94 L CB -0.190 41.901 42.059 0.053 0.000 0.908 94 L HN 0.011 nan 8.230 nan 0.000 0.437 95 I N -0.110 120.522 120.570 0.102 0.000 2.252 95 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 95 I C 2.595 178.782 176.117 0.118 0.000 1.102 95 I CA 1.306 62.682 61.300 0.126 0.000 1.385 95 I CB -0.152 37.909 38.000 0.102 0.000 1.064 95 I HN 0.332 nan 8.210 nan 0.000 0.414 96 E N 1.271 121.523 120.200 0.087 0.000 2.106 96 E HA -0.265 4.083 4.350 -0.003 0.000 0.192 96 E C 2.386 179.046 176.600 0.100 0.000 0.984 96 E CA 0.955 57.398 56.400 0.071 0.000 0.806 96 E CB -0.016 29.717 29.700 0.055 0.000 0.750 96 E HN 0.230 nan 8.360 nan 0.000 0.458 97 R N 0.300 120.861 120.500 0.103 0.000 2.091 97 R HA -0.137 4.201 4.340 -0.003 0.000 0.238 97 R C 0.387 176.771 176.300 0.140 0.000 1.136 97 R CA 1.813 57.977 56.100 0.106 0.000 0.959 97 R CB 0.011 30.363 30.300 0.086 0.000 0.856 97 R HN 0.158 nan 8.270 nan 0.000 0.437 98 D N -0.274 120.233 120.400 0.179 0.000 2.491 98 D HA 0.025 4.663 4.640 -0.003 0.000 0.228 98 D C 1.043 177.508 176.300 0.275 0.000 1.183 98 D CA -0.044 54.103 54.000 0.246 0.000 0.827 98 D CB 0.272 41.279 40.800 0.345 0.000 0.989 98 D HN 0.241 nan 8.370 nan 0.000 0.494 99 R N 0.425 121.053 120.500 0.213 0.000 2.083 99 R HA -0.126 4.212 4.340 -0.003 0.000 0.237 99 R C 1.465 177.940 176.300 0.292 0.000 1.137 99 R CA 1.572 57.776 56.100 0.173 0.000 0.951 99 R CB -0.019 30.324 30.300 0.072 0.000 0.851 99 R HN -0.018 nan 8.270 nan 0.000 0.434 100 T N 0.030 114.829 114.554 0.408 0.000 2.746 100 T HA -0.203 4.146 4.350 -0.003 0.000 0.267 100 T C 1.363 176.309 174.700 0.410 0.000 1.039 100 T CA 1.572 63.959 62.100 0.479 0.000 1.142 100 T CB -0.485 68.595 68.868 0.353 0.000 0.866 100 T HN 0.407 nan 8.240 nan 0.000 0.444 101 Y N 1.760 122.177 120.300 0.195 0.000 2.133 101 Y HA -0.019 4.529 4.550 -0.003 0.000 0.287 101 Y C 2.005 177.967 175.900 0.104 0.000 1.134 101 Y CA 1.061 59.228 58.100 0.111 0.000 1.133 101 Y CB -0.603 37.862 38.460 0.009 0.000 0.987 101 Y HN 0.091 nan 8.280 nan 0.000 0.502 102 L N -0.035 121.180 121.223 -0.014 0.000 2.083 102 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 102 L C 2.783 179.639 176.870 -0.023 0.000 1.083 102 L CA 1.130 55.912 54.840 -0.097 0.000 0.752 102 L CB -0.922 41.201 42.059 0.107 0.000 0.899 102 L HN 0.384 nan 8.230 nan 0.000 0.433 103 A N -0.086 122.798 122.820 0.106 0.000 1.933 103 A HA -0.171 4.148 4.320 -0.003 0.000 0.218 103 A C 2.504 180.243 177.584 0.258 0.000 1.175 103 A CA 1.772 53.882 52.037 0.122 0.000 0.628 103 A CB -0.613 18.459 19.000 0.119 0.000 0.814 103 A HN 0.410 nan 8.150 nan 0.000 0.444 104 A N -0.688 122.365 122.820 0.388 0.000 1.872 104 A HA 0.052 4.370 4.320 -0.003 0.000 0.214 104 A C 2.071 179.770 177.584 0.191 0.000 1.187 104 A CA 1.563 53.863 52.037 0.440 0.000 0.614 104 A CB -0.617 18.558 19.000 0.293 0.000 0.826 104 A HN 0.621 nan 8.150 nan 0.000 0.442 105 L N 0.020 121.190 121.223 -0.088 0.000 2.131 105 L HA -0.118 4.220 4.340 -0.003 0.000 0.210 105 L C 2.146 178.977 176.870 -0.066 0.000 1.092 105 L CA 2.551 57.291 54.840 -0.166 0.000 0.759 105 L CB -0.582 41.207 42.059 -0.450 0.000 0.903 105 L HN 0.540 nan 8.230 nan 0.000 0.435 106 E N -1.238 118.936 120.200 -0.043 0.000 2.072 106 E HA -0.165 4.184 4.350 -0.003 0.000 0.191 106 E C 2.000 178.570 176.600 -0.051 0.000 0.985 106 E CA 1.851 58.231 56.400 -0.034 0.000 0.801 106 E CB -0.231 29.454 29.700 -0.025 0.000 0.750 106 E HN 0.459 nan 8.360 nan 0.000 0.452 107 T N 0.935 115.454 114.554 -0.058 0.000 2.777 107 T HA -0.132 4.216 4.350 -0.003 0.000 0.266 107 T C 1.730 176.345 174.700 -0.141 0.000 1.040 107 T CA 1.131 63.120 62.100 -0.186 0.000 1.141 107 T CB -0.377 68.222 68.868 -0.448 0.000 0.868 107 T HN 0.117 nan 8.240 nan 0.000 0.444 108 L N 1.414 122.650 121.223 0.021 0.000 1.990 108 L HA -0.140 4.198 4.340 -0.003 0.000 0.213 108 L C 2.063 178.943 176.870 0.018 0.000 1.072 108 L CA 1.983 56.888 54.840 0.110 0.000 0.755 108 L CB -0.491 41.649 42.059 0.134 0.000 0.889 108 L HN 0.095 nan 8.230 nan 0.000 0.432 109 D N -1.664 118.729 120.400 -0.012 0.000 2.213 109 D HA -0.143 4.495 4.640 -0.003 0.000 0.205 109 D C 1.932 178.207 176.300 -0.043 0.000 0.961 109 D CA 0.782 54.767 54.000 -0.024 0.000 0.853 109 D CB -0.003 40.786 40.800 -0.018 0.000 0.967 109 D HN 0.431 nan 8.370 nan 0.000 0.496 110 N N -0.793 117.871 118.700 -0.060 0.000 2.439 110 N HA -0.021 4.717 4.740 -0.003 0.000 0.176 110 N C 1.350 176.783 175.510 -0.127 0.000 1.029 110 N CA 1.518 54.520 53.050 -0.080 0.000 0.886 110 N CB 0.809 39.250 38.487 -0.076 0.000 1.057 110 N HN 0.245 nan 8.380 nan 0.000 0.437 111 G N 1.407 110.122 108.800 -0.142 0.000 2.213 111 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.226 111 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.226 111 G C -0.088 174.701 174.900 -0.185 0.000 0.992 111 G CA 0.394 45.390 45.100 -0.174 0.000 0.632 111 G HN 0.663 nan 8.290 nan 0.000 0.511 112 K N 0.982 121.270 120.400 -0.187 0.000 2.355 112 K HA 0.500 4.818 4.320 -0.003 0.000 0.270 112 K C -2.713 173.793 176.600 -0.157 0.000 1.003 112 K CA -1.428 54.750 56.287 -0.182 0.000 0.957 112 K CB 0.618 32.987 32.500 -0.217 0.000 0.939 112 K HN 0.057 nan 8.250 nan 0.000 0.482 113 P HA -0.122 nan 4.420 nan 0.000 0.262 113 P C -0.325 176.955 177.300 -0.033 0.000 1.182 113 P CA 0.037 63.106 63.100 -0.052 0.000 0.761 113 P CB 0.120 31.829 31.700 0.016 0.000 0.795 114 Y N 4.807 124.997 120.300 -0.184 0.000 2.207 114 Y HA -0.268 4.280 4.550 -0.003 0.000 0.287 114 Y C 1.778 177.712 175.900 0.057 0.000 1.156 114 Y CA 1.737 59.778 58.100 -0.098 0.000 1.182 114 Y CB -0.722 37.696 38.460 -0.071 0.000 0.979 114 Y HN 0.082 nan 8.280 nan 0.000 0.521 115 V N 0.460 120.415 119.914 0.067 0.000 2.332 115 V HA -0.341 3.777 4.120 -0.003 0.000 0.248 115 V C 2.343 178.448 176.094 0.018 0.000 1.055 115 V CA 1.822 64.138 62.300 0.027 0.000 1.038 115 V CB -0.660 31.231 31.823 0.113 0.000 0.651 115 V HN 0.450 nan 8.190 nan 0.000 0.450 116 I N -0.103 120.493 120.570 0.042 0.000 2.286 116 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 116 I C 2.578 178.719 176.117 0.040 0.000 1.104 116 I CA 1.410 62.764 61.300 0.090 0.000 1.397 116 I CB -1.382 36.689 38.000 0.119 0.000 1.072 116 I HN 0.274 nan 8.210 nan 0.000 0.417 117 S N 0.106 115.780 115.700 -0.043 0.000 2.370 117 S HA -0.223 4.245 4.470 -0.003 0.000 0.226 117 S C 1.998 176.540 174.600 -0.097 0.000 1.033 117 S CA 1.356 59.517 58.200 -0.065 0.000 1.011 117 S CB -0.410 62.736 63.200 -0.089 0.000 0.852 117 S HN 0.456 nan 8.310 nan 0.000 0.457 118 Y N 1.640 121.754 120.300 -0.311 0.000 2.153 118 Y HA 0.082 4.630 4.550 -0.003 0.000 0.289 118 Y C 1.919 177.755 175.900 -0.108 0.000 1.119 118 Y CA 1.291 59.222 58.100 -0.282 0.000 1.116 118 Y CB -0.270 37.864 38.460 -0.543 0.000 1.004 118 Y HN 0.100 nan 8.280 nan 0.000 0.501 119 L N -1.288 119.974 121.223 0.065 0.000 2.179 119 L HA -0.111 4.228 4.340 -0.003 0.000 0.208 119 L C 1.886 178.775 176.870 0.031 0.000 1.096 119 L CA 0.679 55.556 54.840 0.062 0.000 0.779 119 L CB -0.417 41.729 42.059 0.145 0.000 0.922 119 L HN 0.163 nan 8.230 nan 0.000 0.443 120 V N -0.753 119.203 119.914 0.070 0.000 2.502 120 V HA -0.096 4.022 4.120 -0.003 0.000 0.234 120 V C 1.740 177.889 176.094 0.091 0.000 1.072 120 V CA 1.158 63.532 62.300 0.123 0.000 1.094 120 V CB -0.318 31.661 31.823 0.260 0.000 0.761 120 V HN 0.209 nan 8.190 nan 0.000 0.489 121 D N 0.591 121.048 120.400 0.095 0.000 2.137 121 D HA -0.224 4.414 4.640 -0.003 0.000 0.189 121 D C 1.972 178.277 176.300 0.009 0.000 0.998 121 D CA 1.761 55.801 54.000 0.068 0.000 0.839 121 D CB -0.262 40.576 40.800 0.064 0.000 0.962 121 D HN 0.203 nan 8.370 nan 0.000 0.446 122 L N 0.023 121.217 121.223 -0.049 0.000 2.201 122 L HA -0.102 4.236 4.340 -0.003 0.000 0.212 122 L C 1.761 178.592 176.870 -0.066 0.000 1.105 122 L CA 1.009 55.807 54.840 -0.070 0.000 0.775 122 L CB -0.176 41.799 42.059 -0.140 0.000 0.913 122 L HN 0.031 nan 8.230 nan 0.000 0.440 123 D N -0.326 120.027 120.400 -0.078 0.000 2.117 123 D HA -0.222 4.416 4.640 -0.003 0.000 0.197 123 D C 2.231 178.542 176.300 0.018 0.000 0.987 123 D CA 1.480 55.455 54.000 -0.042 0.000 0.829 123 D CB 0.061 40.842 40.800 -0.031 0.000 0.961 123 D HN 0.198 nan 8.370 nan 0.000 0.460 124 M N -0.467 119.159 119.600 0.042 0.000 2.296 124 M HA -0.085 4.393 4.480 -0.003 0.000 0.265 124 M C 2.041 178.409 176.300 0.113 0.000 1.064 124 M CA 0.457 55.808 55.300 0.085 0.000 1.109 124 M CB 0.153 32.806 32.600 0.087 0.000 1.396 124 M HN 0.009 nan 8.290 nan 0.000 0.430 125 V N 0.894 120.855 119.914 0.078 0.000 2.270 125 V HA -0.244 3.874 4.120 -0.003 0.000 0.245 125 V C 2.299 178.459 176.094 0.110 0.000 1.043 125 V CA 1.587 63.945 62.300 0.097 0.000 1.014 125 V CB -0.594 31.264 31.823 0.059 0.000 0.645 125 V HN 0.428 nan 8.190 nan 0.000 0.447 126 L N -0.401 120.866 121.223 0.074 0.000 1.989 126 L HA -0.240 4.098 4.340 -0.003 0.000 0.211 126 L C 2.613 179.540 176.870 0.094 0.000 1.071 126 L CA 1.896 56.781 54.840 0.075 0.000 0.749 126 L CB -0.714 41.370 42.059 0.041 0.000 0.890 126 L HN 0.274 nan 8.230 nan 0.000 0.431 127 K N -0.808 119.643 120.400 0.085 0.000 2.103 127 K HA -0.230 4.089 4.320 -0.003 0.000 0.207 127 K C 2.305 178.981 176.600 0.127 0.000 1.048 127 K CA 1.682 58.021 56.287 0.088 0.000 0.930 127 K CB -0.489 32.047 32.500 0.061 0.000 0.716 127 K HN 0.440 nan 8.250 nan 0.000 0.444 128 C N 1.121 120.519 119.300 0.164 0.000 2.453 128 C HA -0.034 4.424 4.460 -0.003 0.000 0.277 128 C C 2.433 177.626 174.990 0.338 0.000 1.262 128 C CA 0.481 59.644 59.018 0.242 0.000 1.718 128 C CB -0.901 27.028 27.740 0.316 0.000 2.031 128 C HN 0.395 nan 8.230 nan 0.000 0.480 129 L N 0.320 121.703 121.223 0.266 0.000 2.083 129 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 129 L C 3.024 180.028 176.870 0.223 0.000 1.083 129 L CA 1.612 56.605 54.840 0.255 0.000 0.752 129 L CB -0.708 41.459 42.059 0.181 0.000 0.899 129 L HN 0.363 nan 8.230 nan 0.000 0.433 130 R N -1.340 119.261 120.500 0.169 0.000 2.148 130 R HA -0.175 4.163 4.340 -0.003 0.000 0.223 130 R C 2.223 178.580 176.300 0.095 0.000 1.088 130 R CA 1.183 57.352 56.100 0.114 0.000 0.985 130 R CB -0.322 30.029 30.300 0.085 0.000 0.880 130 R HN 0.287 nan 8.270 nan 0.000 0.451 131 Y N 0.230 120.519 120.300 -0.020 0.000 2.133 131 Y HA -0.241 4.308 4.550 -0.003 0.000 0.287 131 Y C 1.662 177.473 175.900 -0.150 0.000 1.134 131 Y CA 1.403 59.414 58.100 -0.149 0.000 1.133 131 Y CB -0.509 37.806 38.460 -0.241 0.000 0.987 131 Y HN -0.034 nan 8.280 nan 0.000 0.502 132 Y N -0.127 120.259 120.300 0.144 0.000 2.333 132 Y HA -0.159 4.389 4.550 -0.003 0.000 0.290 132 Y C 2.582 178.520 175.900 0.063 0.000 1.144 132 Y CA 0.775 58.945 58.100 0.116 0.000 1.228 132 Y CB -0.474 38.099 38.460 0.188 0.000 0.985 132 Y HN 0.292 nan 8.280 nan 0.000 0.542 133 A N -0.057 122.858 122.820 0.158 0.000 2.019 133 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 133 A C 2.476 180.071 177.584 0.017 0.000 1.164 133 A CA 1.618 53.717 52.037 0.103 0.000 0.644 133 A CB -1.250 17.796 19.000 0.077 0.000 0.805 133 A HN 0.470 nan 8.150 nan 0.000 0.449 134 G N -2.046 106.691 108.800 -0.105 0.000 2.421 134 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.217 134 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.217 134 G C 1.346 176.128 174.900 -0.197 0.000 1.143 134 G CA 0.575 45.542 45.100 -0.222 0.000 0.784 134 G HN 0.686 nan 8.290 nan 0.000 0.541 135 W N 0.892 122.074 121.300 -0.197 0.000 2.595 135 W HA 0.234 4.891 4.660 -0.003 0.000 0.257 135 W C 2.760 179.256 176.519 -0.038 0.000 1.267 135 W CA 0.124 57.389 57.345 -0.132 0.000 1.300 135 W CB 0.318 29.706 29.460 -0.120 0.000 1.120 135 W HN 0.277 nan 8.180 nan 0.000 0.618 136 A N 1.284 124.236 122.820 0.219 0.000 1.915 136 A HA -0.301 4.017 4.320 -0.003 0.000 0.220 136 A C 1.258 178.908 177.584 0.110 0.000 1.198 136 A CA 2.461 54.583 52.037 0.141 0.000 0.647 136 A CB -0.849 18.206 19.000 0.091 0.000 0.825 136 A HN 0.367 nan 8.150 nan 0.000 0.456 137 D N -2.532 117.922 120.400 0.090 0.000 2.670 137 D HA 0.267 4.905 4.640 -0.003 0.000 0.255 137 D C 0.374 176.695 176.300 0.035 0.000 1.286 137 D CA -0.113 53.923 54.000 0.061 0.000 0.830 137 D CB 0.075 40.900 40.800 0.042 0.000 1.065 137 D HN 0.478 nan 8.370 nan 0.000 0.486 138 K N -0.716 119.720 120.400 0.061 0.000 2.517 138 K HA 0.063 4.381 4.320 -0.003 0.000 0.210 138 K C -0.475 176.008 176.600 -0.194 0.000 1.166 138 K CA -0.485 55.736 56.287 -0.109 0.000 1.030 138 K CB 0.795 33.340 32.500 0.074 0.000 0.974 138 K HN -0.020 nan 8.250 nan 0.000 0.585 139 Y N 3.075 123.303 120.300 -0.119 0.000 2.636 139 Y HA 0.136 4.684 4.550 -0.003 0.000 0.334 139 Y C -0.429 175.425 175.900 -0.077 0.000 1.286 139 Y CA -1.181 56.863 58.100 -0.093 0.000 1.688 139 Y CB -0.949 37.481 38.460 -0.050 0.000 1.662 139 Y HN 0.077 nan 8.280 nan 0.000 0.465 140 H N 1.086 120.106 119.070 -0.084 0.000 2.790 140 H HA 0.347 4.901 4.556 -0.003 0.000 0.358 140 H C 0.965 175.900 175.328 -0.655 0.000 1.103 140 H CA 0.398 56.305 56.048 -0.235 0.000 1.426 140 H CB 0.810 30.497 29.762 -0.126 0.000 1.424 140 H HN 0.727 nan 8.280 nan 0.000 0.599 141 G N 1.135 109.624 108.800 -0.518 0.000 2.531 141 G HA2 0.457 4.415 3.960 -0.003 0.000 0.253 141 G HA3 0.457 4.415 3.960 -0.003 0.000 0.253 141 G C -0.680 174.034 174.900 -0.310 0.000 1.439 141 G CA -0.761 43.856 45.100 -0.805 0.000 1.056 141 G HN 0.542 nan 8.290 nan 0.000 0.555 142 K N -1.162 119.151 120.400 -0.145 0.000 2.480 142 K HA 0.554 4.872 4.320 -0.003 0.000 0.258 142 K C -1.102 175.532 176.600 0.057 0.000 0.990 142 K CA -0.703 55.561 56.287 -0.038 0.000 0.857 142 K CB 2.257 34.745 32.500 -0.020 0.000 1.384 142 K HN 0.604 nan 8.250 nan 0.000 0.446 143 T N -0.852 113.752 114.554 0.084 0.000 2.791 143 T HA 0.590 4.938 4.350 -0.003 0.000 0.288 143 T C -0.138 174.649 174.700 0.145 0.000 0.999 143 T CA -0.716 61.498 62.100 0.190 0.000 0.952 143 T CB -0.019 68.987 68.868 0.230 0.000 0.938 143 T HN 0.347 nan 8.240 nan 0.000 0.444 144 I N 5.273 125.932 120.570 0.149 0.000 2.359 144 I HA 0.349 4.517 4.170 -0.003 0.000 0.294 144 I C -1.774 174.419 176.117 0.127 0.000 0.987 144 I CA -2.725 58.636 61.300 0.101 0.000 1.225 144 I CB 2.198 40.228 38.000 0.051 0.000 1.366 144 I HN 0.475 nan 8.210 nan 0.000 0.466 145 P HA 0.172 nan 4.420 nan 0.000 0.218 145 P C 0.019 177.372 177.300 0.089 0.000 1.793 145 P CA 0.053 63.209 63.100 0.094 0.000 0.941 145 P CB 0.111 31.849 31.700 0.064 0.000 1.919 146 I N 0.940 121.576 120.570 0.109 0.000 2.836 146 I HA 0.030 4.198 4.170 -0.003 0.000 0.285 146 I C 0.358 176.560 176.117 0.143 0.000 1.174 146 I CA -0.046 61.316 61.300 0.103 0.000 1.405 146 I CB 0.640 38.694 38.000 0.090 0.000 1.385 146 I HN 0.018 nan 8.210 nan 0.000 0.594 147 D N 4.377 124.855 120.400 0.130 0.000 2.361 147 D HA 0.420 5.058 4.640 -0.003 0.000 0.239 147 D C 0.372 176.831 176.300 0.265 0.000 1.200 147 D CA 1.071 55.159 54.000 0.146 0.000 0.915 147 D CB 0.552 41.417 40.800 0.107 0.000 1.170 147 D HN 0.943 nan 8.370 nan 0.000 0.444 148 G N 0.713 109.618 108.800 0.175 0.000 2.855 148 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.352 148 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.352 148 G C -0.673 174.163 174.900 -0.108 0.000 1.415 148 G CA -0.599 44.561 45.100 0.101 0.000 0.871 148 G HN 0.534 nan 8.290 nan 0.000 0.543 149 D N 0.946 121.045 120.400 -0.501 0.000 2.688 149 D HA 0.430 5.068 4.640 -0.003 0.000 0.228 149 D C -0.001 175.845 176.300 -0.757 0.000 1.116 149 D CA 0.983 54.683 54.000 -0.500 0.000 1.023 149 D CB -0.545 40.016 40.800 -0.398 0.000 1.100 149 D HN 0.277 nan 8.370 nan 0.000 0.487 150 F N 0.375 120.370 119.950 0.074 0.000 2.599 150 F HA 0.366 4.891 4.527 -0.003 0.000 0.311 150 F C -0.282 175.633 175.800 0.192 0.000 1.076 150 F CA -1.512 56.549 58.000 0.103 0.000 0.937 150 F CB 1.583 40.615 39.000 0.054 0.000 1.282 150 F HN -0.149 nan 8.300 nan 0.000 0.460 151 F N 2.315 122.406 119.950 0.234 0.000 2.361 151 F HA 0.635 5.161 4.527 -0.003 0.000 0.364 151 F C -0.448 175.474 175.800 0.202 0.000 1.117 151 F CA -1.111 57.000 58.000 0.185 0.000 1.071 151 F CB 0.834 39.934 39.000 0.165 0.000 1.188 151 F HN 0.296 nan 8.300 nan 0.000 0.464 152 S N 6.437 122.201 115.700 0.106 0.000 2.501 152 S HA 0.825 5.293 4.470 -0.003 0.000 0.301 152 S C -1.381 173.137 174.600 -0.138 0.000 1.096 152 S CA -0.240 57.873 58.200 -0.146 0.000 1.063 152 S CB 0.780 63.955 63.200 -0.041 0.000 1.042 152 S HN 0.688 nan 8.310 nan 0.000 0.494 153 Y N -0.328 119.767 120.300 -0.342 0.000 2.677 153 Y HA 0.697 5.245 4.550 -0.002 0.000 0.334 153 Y C -0.705 175.097 175.900 -0.164 0.000 1.196 153 Y CA -1.127 56.828 58.100 -0.242 0.000 1.059 153 Y CB 0.651 38.914 38.460 -0.328 0.000 1.315 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 T N -0.216 114.397 114.554 0.098 0.000 2.885 154 T HA 0.717 5.065 4.350 -0.003 0.000 0.285 154 T C -0.895 173.882 174.700 0.129 0.000 1.019 154 T CA -1.069 61.054 62.100 0.038 0.000 1.010 154 T CB 2.036 70.934 68.868 0.050 0.000 1.022 154 T HN 0.819 nan 8.240 nan 0.000 0.466 155 R N 0.842 121.416 120.500 0.122 0.000 2.387 155 R HA 0.318 4.656 4.340 -0.003 0.000 0.314 155 R C -0.520 175.917 176.300 0.228 0.000 0.958 155 R CA -0.676 55.512 56.100 0.147 0.000 0.846 155 R CB 1.078 31.456 30.300 0.130 0.000 1.147 155 R HN 0.745 nan 8.270 nan 0.000 0.447 156 H N 2.581 121.679 119.070 0.047 0.000 2.787 156 H HA 0.132 4.686 4.556 -0.003 0.000 0.275 156 H C -0.263 175.122 175.328 0.095 0.000 1.183 156 H CA -0.331 55.752 56.048 0.058 0.000 1.290 156 H CB 0.955 30.731 29.762 0.024 0.000 1.438 156 H HN 0.396 nan 8.280 nan 0.000 0.487 157 E N 4.055 124.370 120.200 0.192 0.000 2.254 157 E HA 0.258 4.607 4.350 -0.003 0.000 0.261 157 E C -2.479 174.235 176.600 0.190 0.000 1.051 157 E CA -2.264 54.236 56.400 0.167 0.000 0.902 157 E CB 1.040 30.825 29.700 0.143 0.000 1.168 157 E HN 0.378 nan 8.360 nan 0.000 0.423 158 P HA -0.022 nan 4.420 nan 0.000 0.278 158 P C 0.530 177.975 177.300 0.242 0.000 1.238 158 P CA -0.108 63.170 63.100 0.297 0.000 0.794 158 P CB 0.806 32.815 31.700 0.515 0.000 0.955 159 V N 1.935 121.922 119.914 0.121 0.000 2.759 159 V HA 0.042 4.160 4.120 -0.003 0.000 0.256 159 V C 1.086 177.114 176.094 -0.110 0.000 1.080 159 V CA 2.652 64.964 62.300 0.021 0.000 1.101 159 V CB -1.192 30.618 31.823 -0.022 0.000 0.698 159 V HN 0.986 nan 8.190 nan 0.000 0.477 160 G N -0.950 107.643 108.800 -0.346 0.000 2.456 160 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.204 160 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.204 160 G C -0.440 174.026 174.900 -0.724 0.000 1.193 160 G CA -0.274 44.196 45.100 -1.050 0.000 1.220 160 G HN 0.520 nan 8.290 nan 0.000 0.565 161 V N 1.046 120.666 119.914 -0.490 0.000 2.427 161 V HA 0.422 4.540 4.120 -0.003 0.000 0.268 161 V C 0.517 176.524 176.094 -0.145 0.000 1.046 161 V CA -0.114 62.030 62.300 -0.260 0.000 0.970 161 V CB 0.279 31.987 31.823 -0.192 0.000 1.001 161 V HN 0.845 nan 8.190 nan 0.000 0.476 162 C N 4.577 123.832 119.300 -0.073 0.000 2.351 162 C HA 0.754 5.212 4.460 -0.003 0.000 0.326 162 C C 0.948 175.945 174.990 0.012 0.000 1.272 162 C CA -0.871 58.151 59.018 0.006 0.000 1.650 162 C CB 0.626 28.450 27.740 0.139 0.000 2.257 162 C HN 1.010 nan 8.230 nan 0.000 0.505 163 G N 2.522 111.333 108.800 0.018 0.000 2.332 163 G HA2 0.569 4.527 3.960 -0.003 0.000 0.310 163 G HA3 0.569 4.527 3.960 -0.003 0.000 0.310 163 G C -0.966 173.978 174.900 0.072 0.000 1.123 163 G CA -0.177 44.940 45.100 0.029 0.000 0.873 163 G HN 0.801 nan 8.290 nan 0.000 0.460 164 Q N 1.776 121.620 119.800 0.074 0.000 2.320 164 Q HA 0.396 4.735 4.340 -0.003 0.000 0.268 164 Q C -0.815 175.238 176.000 0.088 0.000 1.023 164 Q CA -0.405 55.454 55.803 0.094 0.000 0.744 164 Q CB 2.639 31.426 28.738 0.081 0.000 1.246 164 Q HN 0.510 nan 8.270 nan 0.000 0.462 165 I N 4.884 125.527 120.570 0.123 0.000 2.339 165 I HA 0.470 4.638 4.170 -0.003 0.000 0.290 165 I C -0.094 176.022 176.117 -0.003 0.000 0.994 165 I CA -0.789 60.588 61.300 0.128 0.000 1.191 165 I CB 0.903 39.093 38.000 0.317 0.000 1.343 165 I HN 0.531 nan 8.210 nan 0.000 0.458 166 I N 5.406 125.956 120.570 -0.033 0.000 2.740 166 I HA 0.732 4.901 4.170 -0.003 0.000 0.303 166 I C -2.664 173.379 176.117 -0.123 0.000 1.044 166 I CA -2.232 58.999 61.300 -0.116 0.000 1.064 166 I CB 2.171 40.130 38.000 -0.068 0.000 1.249 166 I HN 0.228 nan 8.210 nan 0.000 0.433 167 P HA 0.131 nan 4.420 nan 0.000 0.307 167 P C -0.178 177.022 177.300 -0.166 0.000 1.306 167 P CA -0.038 62.896 63.100 -0.276 0.000 0.742 167 P CB 0.571 31.984 31.700 -0.479 0.000 1.349 168 W N -0.086 121.197 121.300 -0.027 0.000 3.058 168 W HA 0.077 4.735 4.660 -0.003 0.000 0.306 168 W C 0.904 177.356 176.519 -0.112 0.000 1.188 168 W CA 0.187 57.502 57.345 -0.049 0.000 1.651 168 W CB -1.478 27.962 29.460 -0.033 0.000 1.051 168 W HN 0.192 nan 8.180 nan 0.000 0.592 169 N N 2.040 120.522 118.700 -0.363 0.000 2.309 169 N HA -0.172 4.567 4.740 -0.003 0.000 0.182 169 N C -0.099 174.957 175.510 -0.757 0.000 1.018 169 N CA 0.866 53.643 53.050 -0.455 0.000 0.876 169 N CB -1.117 36.956 38.487 -0.690 0.000 0.972 169 N HN 0.122 nan 8.380 nan 0.000 0.434 170 F N -0.700 119.122 119.950 -0.214 0.000 2.708 170 F HA 0.417 4.942 4.527 -0.003 0.000 0.344 170 F C -1.837 173.841 175.800 -0.203 0.000 1.447 170 F CA -2.007 55.849 58.000 -0.240 0.000 1.140 170 F CB 2.072 40.840 39.000 -0.386 0.000 1.657 170 F HN -0.192 nan 8.300 nan 0.000 0.598 171 P HA -0.242 nan 4.420 nan 0.000 0.214 171 P C 1.892 179.186 177.300 -0.008 0.000 1.172 171 P CA 1.862 64.963 63.100 0.002 0.000 0.925 171 P CB 0.363 32.076 31.700 0.022 0.000 0.793 172 L N -2.183 119.041 121.223 0.001 0.000 2.056 172 L HA -0.148 4.191 4.340 -0.003 0.000 0.207 172 L C 2.469 179.319 176.870 -0.033 0.000 1.078 172 L CA 0.920 55.763 54.840 0.004 0.000 0.749 172 L CB -0.965 41.108 42.059 0.024 0.000 0.901 172 L HN -0.015 nan 8.230 nan 0.000 0.433 173 L N -0.740 120.433 121.223 -0.083 0.000 2.046 173 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 173 L C 2.469 179.082 176.870 -0.427 0.000 1.077 173 L CA 1.762 56.462 54.840 -0.234 0.000 0.747 173 L CB -0.374 41.460 42.059 -0.375 0.000 0.896 173 L HN 0.172 nan 8.230 nan 0.000 0.432 174 M N -0.934 118.436 119.600 -0.383 0.000 2.213 174 M HA -0.209 4.269 4.480 -0.003 0.000 0.263 174 M C 2.220 178.464 176.300 -0.093 0.000 1.062 174 M CA 1.494 56.596 55.300 -0.330 0.000 1.105 174 M CB -1.204 31.257 32.600 -0.232 0.000 1.385 174 M HN 0.523 nan 8.290 nan 0.000 0.417 175 Q N -0.187 119.579 119.800 -0.056 0.000 2.083 175 Q HA -0.090 4.248 4.340 -0.003 0.000 0.198 175 Q C 1.986 178.005 176.000 0.031 0.000 0.969 175 Q CA 1.658 57.457 55.803 -0.007 0.000 0.838 175 Q CB 0.044 28.778 28.738 -0.008 0.000 0.900 175 Q HN 0.451 nan 8.270 nan 0.000 0.436 176 A N 0.140 122.997 122.820 0.062 0.000 1.898 176 A HA -0.170 4.149 4.320 -0.003 0.000 0.216 176 A C 1.488 179.229 177.584 0.261 0.000 1.181 176 A CA 1.140 53.265 52.037 0.147 0.000 0.620 176 A CB -1.109 18.001 19.000 0.184 0.000 0.819 176 A HN 0.617 nan 8.150 nan 0.000 0.442 177 W N 0.430 121.725 121.300 -0.008 0.000 2.387 177 W HA -0.045 4.613 4.660 -0.003 0.000 0.272 177 W C 1.998 178.480 176.519 -0.062 0.000 1.224 177 W CA 1.248 58.593 57.345 0.001 0.000 1.210 177 W CB -0.112 29.345 29.460 -0.005 0.000 1.125 177 W HN 0.272 nan 8.180 nan 0.000 0.572 178 K N -0.660 119.825 120.400 0.142 0.000 2.190 178 K HA 0.145 4.463 4.320 -0.003 0.000 0.202 178 K C 2.028 178.532 176.600 -0.159 0.000 1.045 178 K CA 0.498 56.789 56.287 0.007 0.000 0.976 178 K CB -0.868 31.662 32.500 0.050 0.000 0.849 178 K HN 0.177 nan 8.250 nan 0.000 0.468 179 L N 0.679 121.841 121.223 -0.103 0.000 2.093 179 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 179 L C 2.462 179.228 176.870 -0.172 0.000 1.085 179 L CA 1.356 56.106 54.840 -0.149 0.000 0.755 179 L CB -1.020 40.968 42.059 -0.119 0.000 0.904 179 L HN 0.273 nan 8.230 nan 0.000 0.435 180 G N 1.329 110.049 108.800 -0.133 0.000 2.545 180 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 180 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 180 G C -0.467 174.157 174.900 -0.460 0.000 1.218 180 G CA 1.056 46.083 45.100 -0.122 0.000 0.787 180 G HN 0.320 nan 8.290 nan 0.000 0.571 181 P HA 0.024 nan 4.420 nan 0.000 0.217 181 P C 2.025 178.905 177.300 -0.700 0.000 1.151 181 P CA 1.900 64.406 63.100 -0.990 0.000 0.828 181 P CB -0.080 31.017 31.700 -1.004 0.000 0.788 182 A N 0.701 122.994 122.820 -0.877 0.000 1.858 182 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 182 A C 2.465 179.967 177.584 -0.136 0.000 1.190 182 A CA 1.435 53.064 52.037 -0.681 0.000 0.617 182 A CB -1.630 17.015 19.000 -0.592 0.000 0.827 182 A HN 0.111 nan 8.150 nan 0.000 0.443 183 L N -0.810 120.392 121.223 -0.037 0.000 2.141 183 L HA -0.142 4.196 4.340 -0.003 0.000 0.209 183 L C 2.991 180.040 176.870 0.299 0.000 1.094 183 L CA 0.848 55.854 54.840 0.276 0.000 0.763 183 L CB -0.512 41.685 42.059 0.230 0.000 0.908 183 L HN 0.450 nan 8.230 nan 0.000 0.437 184 A N 0.020 122.915 122.820 0.125 0.000 2.015 184 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 184 A C 2.147 179.782 177.584 0.085 0.000 1.163 184 A CA 1.907 54.023 52.037 0.133 0.000 0.646 184 A CB -0.675 18.422 19.000 0.162 0.000 0.806 184 A HN 0.487 nan 8.150 nan 0.000 0.448 185 T N -4.438 110.146 114.554 0.051 0.000 3.163 185 T HA 0.435 4.783 4.350 -0.003 0.000 0.252 185 T C 1.171 175.935 174.700 0.106 0.000 1.056 185 T CA 0.863 63.005 62.100 0.070 0.000 0.947 185 T CB 0.056 68.957 68.868 0.054 0.000 1.016 185 T HN 1.607 nan 8.240 nan 0.000 0.554 186 G N 1.641 110.501 108.800 0.101 0.000 2.143 186 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.248 186 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.248 186 G C 0.030 175.217 174.900 0.479 0.000 0.991 186 G CA -0.222 44.900 45.100 0.035 0.000 0.689 186 G HN 0.581 nan 8.290 nan 0.000 0.522 187 N N -0.682 118.324 118.700 0.509 0.000 2.364 187 N HA 0.598 5.336 4.740 -0.003 0.000 0.264 187 N C 0.437 176.246 175.510 0.499 0.000 1.263 187 N CA 0.588 53.903 53.050 0.442 0.000 0.959 187 N CB 1.637 40.254 38.487 0.217 0.000 1.204 187 N HN 0.744 nan 8.380 nan 0.000 0.550 188 V N -1.984 118.040 119.914 0.182 0.000 2.823 188 V HA 0.753 4.871 4.120 -0.003 0.000 0.312 188 V C -0.074 175.996 176.094 -0.039 0.000 1.072 188 V CA -0.932 61.389 62.300 0.034 0.000 0.937 188 V CB 1.370 33.222 31.823 0.049 0.000 1.013 188 V HN 0.422 nan 8.190 nan 0.000 0.430 189 V N 2.864 122.731 119.914 -0.077 0.000 3.001 189 V HA 0.914 5.032 4.120 -0.003 0.000 0.314 189 V C -1.042 175.017 176.094 -0.059 0.000 1.099 189 V CA -0.587 61.678 62.300 -0.058 0.000 0.989 189 V CB 2.331 34.121 31.823 -0.054 0.000 1.040 189 V HN 0.957 nan 8.190 nan 0.000 0.434 190 V N 6.325 126.217 119.914 -0.037 0.000 2.398 190 V HA 0.455 4.573 4.120 -0.003 0.000 0.282 190 V C -0.132 175.965 176.094 0.004 0.000 1.014 190 V CA -0.213 62.072 62.300 -0.025 0.000 0.838 190 V CB 1.273 33.068 31.823 -0.046 0.000 1.018 190 V HN 1.017 nan 8.190 nan 0.000 0.432 191 M N 4.930 124.539 119.600 0.015 0.000 2.238 191 M HA 0.559 5.037 4.480 -0.003 0.000 0.350 191 M C -0.474 175.856 176.300 0.050 0.000 1.138 191 M CA -0.467 54.851 55.300 0.030 0.000 1.040 191 M CB 1.124 33.733 32.600 0.014 0.000 1.639 191 M HN 0.356 nan 8.290 nan 0.000 0.451 192 K N 5.633 126.068 120.400 0.059 0.000 2.404 192 K HA 0.332 4.650 4.320 -0.003 0.000 0.257 192 K C -1.162 175.475 176.600 0.062 0.000 1.026 192 K CA -0.367 55.960 56.287 0.067 0.000 0.951 192 K CB 0.525 33.071 32.500 0.077 0.000 1.203 192 K HN 0.687 nan 8.250 nan 0.000 0.446 193 V N 0.958 120.911 119.914 0.065 0.000 3.003 193 V HA 0.558 4.676 4.120 -0.003 0.000 0.305 193 V C 0.593 176.727 176.094 0.067 0.000 1.078 193 V CA -1.056 61.282 62.300 0.064 0.000 1.083 193 V CB 0.845 32.717 31.823 0.082 0.000 1.039 193 V HN 0.674 nan 8.190 nan 0.000 0.481 194 A N 2.851 125.720 122.820 0.081 0.000 2.511 194 A HA 0.270 4.588 4.320 -0.003 0.000 0.242 194 A C 1.341 178.981 177.584 0.093 0.000 1.069 194 A CA 0.298 52.403 52.037 0.114 0.000 0.763 194 A CB 0.046 19.174 19.000 0.214 0.000 1.001 194 A HN 1.135 nan 8.150 nan 0.000 0.498 195 E N 2.078 122.275 120.200 -0.004 0.000 2.204 195 E HA -0.266 4.082 4.350 -0.003 0.000 0.195 195 E C 1.097 177.774 176.600 0.128 0.000 0.990 195 E CA 1.714 58.050 56.400 -0.106 0.000 0.821 195 E CB -0.262 29.057 29.700 -0.636 0.000 0.750 195 E HN 0.846 nan 8.360 nan 0.000 0.477 196 Q N 0.714 120.568 119.800 0.090 0.000 2.311 196 Q HA 0.003 4.341 4.340 -0.003 0.000 0.203 196 Q C 0.470 176.501 176.000 0.052 0.000 0.954 196 Q CA 1.614 57.433 55.803 0.027 0.000 0.885 196 Q CB 0.467 29.111 28.738 -0.157 0.000 0.963 196 Q HN 0.446 nan 8.270 nan 0.000 0.471 197 T N -3.542 111.081 114.554 0.115 0.000 3.446 197 T HA 0.269 4.617 4.350 -0.003 0.000 0.289 197 T C -2.541 172.217 174.700 0.097 0.000 1.203 197 T CA -1.246 60.909 62.100 0.092 0.000 1.645 197 T CB 1.271 70.206 68.868 0.112 0.000 0.841 197 T HN -0.074 nan 8.240 nan 0.000 0.617 198 P HA 0.233 nan 4.420 nan 0.000 0.238 198 P C 1.664 179.013 177.300 0.082 0.000 1.183 198 P CA -0.144 63.020 63.100 0.107 0.000 0.813 198 P CB 0.414 32.208 31.700 0.156 0.000 0.944 199 L N 0.714 121.965 121.223 0.046 0.000 1.971 199 L HA -0.199 4.139 4.340 -0.003 0.000 0.215 199 L C 2.829 179.757 176.870 0.097 0.000 1.072 199 L CA 2.937 57.804 54.840 0.045 0.000 0.758 199 L CB -2.198 39.861 42.059 0.000 0.000 0.889 199 L HN 0.111 nan 8.230 nan 0.000 0.433 200 T N -2.169 112.431 114.554 0.077 0.000 2.746 200 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 200 T C 1.936 176.727 174.700 0.152 0.000 1.039 200 T CA 1.070 63.237 62.100 0.111 0.000 1.142 200 T CB -0.532 68.370 68.868 0.056 0.000 0.866 200 T HN 0.353 nan 8.240 nan 0.000 0.444 201 A N 1.489 124.372 122.820 0.105 0.000 1.969 201 A HA 0.204 4.522 4.320 -0.003 0.000 0.218 201 A C 2.448 180.086 177.584 0.090 0.000 1.169 201 A CA 1.140 53.224 52.037 0.078 0.000 0.635 201 A CB -0.849 18.186 19.000 0.058 0.000 0.810 201 A HN 0.550 nan 8.150 nan 0.000 0.445 202 L N -2.270 119.046 121.223 0.155 0.000 2.093 202 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 202 L C 2.560 179.591 176.870 0.268 0.000 1.085 202 L CA 1.537 56.530 54.840 0.255 0.000 0.755 202 L CB -0.572 41.637 42.059 0.250 0.000 0.904 202 L HN 0.575 nan 8.230 nan 0.000 0.435 203 Y N 0.211 120.589 120.300 0.130 0.000 2.200 203 Y HA -0.190 4.358 4.550 -0.003 0.000 0.290 203 Y C 2.383 178.337 175.900 0.091 0.000 1.137 203 Y CA 1.270 59.460 58.100 0.150 0.000 1.163 203 Y CB -0.246 38.351 38.460 0.228 0.000 0.988 203 Y HN -0.175 nan 8.280 nan 0.000 0.518 204 V N 0.465 120.394 119.914 0.026 0.000 2.392 204 V HA -0.360 3.758 4.120 -0.003 0.000 0.249 204 V C 2.650 178.598 176.094 -0.244 0.000 1.059 204 V CA 1.788 64.034 62.300 -0.089 0.000 1.051 204 V CB -1.543 30.273 31.823 -0.011 0.000 0.658 204 V HN 0.572 nan 8.190 nan 0.000 0.455 205 A N 0.033 122.661 122.820 -0.319 0.000 1.972 205 A HA -0.272 4.047 4.320 -0.003 0.000 0.219 205 A C 2.047 179.184 177.584 -0.745 0.000 1.169 205 A CA 2.227 53.827 52.037 -0.729 0.000 0.635 205 A CB -0.745 17.549 19.000 -1.178 0.000 0.810 205 A HN 0.585 nan 8.150 nan 0.000 0.446 206 N N -0.159 118.312 118.700 -0.381 0.000 2.188 206 N HA -0.026 4.712 4.740 -0.003 0.000 0.184 206 N C 1.497 176.874 175.510 -0.220 0.000 1.018 206 N CA 1.135 54.076 53.050 -0.182 0.000 0.858 206 N CB -0.313 38.089 38.487 -0.142 0.000 0.989 206 N HN 0.501 nan 8.380 nan 0.000 0.426 207 L N -0.157 120.882 121.223 -0.308 0.000 2.217 207 L HA -0.002 4.336 4.340 -0.003 0.000 0.211 207 L C 1.870 178.709 176.870 -0.051 0.000 1.107 207 L CA 0.544 55.279 54.840 -0.176 0.000 0.783 207 L CB -0.244 41.717 42.059 -0.164 0.000 0.919 207 L HN 0.200 nan 8.230 nan 0.000 0.442 208 I N 0.074 120.582 120.570 -0.104 0.000 2.315 208 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 208 I C 2.676 178.889 176.117 0.160 0.000 1.117 208 I CA 1.279 62.572 61.300 -0.011 0.000 1.404 208 I CB -0.220 37.625 38.000 -0.258 0.000 1.071 208 I HN 0.255 nan 8.210 nan 0.000 0.419 209 K N 1.124 121.572 120.400 0.080 0.000 2.103 209 K HA -0.202 4.117 4.320 -0.003 0.000 0.204 209 K C 2.051 178.715 176.600 0.106 0.000 1.052 209 K CA 1.254 57.629 56.287 0.147 0.000 0.945 209 K CB 0.042 32.650 32.500 0.181 0.000 0.722 209 K HN 0.249 nan 8.250 nan 0.000 0.443 210 E N 0.020 120.258 120.200 0.063 0.000 2.106 210 E HA -0.139 4.210 4.350 -0.003 0.000 0.192 210 E C 1.687 178.323 176.600 0.060 0.000 0.984 210 E CA 0.858 57.284 56.400 0.044 0.000 0.806 210 E CB -0.065 29.638 29.700 0.005 0.000 0.750 210 E HN 0.421 nan 8.360 nan 0.000 0.458 211 A N 0.094 122.974 122.820 0.100 0.000 2.070 211 A HA -0.007 4.311 4.320 -0.003 0.000 0.220 211 A C 1.860 179.452 177.584 0.013 0.000 1.159 211 A CA 1.552 53.644 52.037 0.091 0.000 0.656 211 A CB -0.538 18.599 19.000 0.228 0.000 0.800 211 A HN 0.526 nan 8.150 nan 0.000 0.453 212 G N -3.047 105.792 108.800 0.065 0.000 2.154 212 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.186 212 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.186 212 G C -0.027 174.884 174.900 0.019 0.000 1.000 212 G CA -0.200 44.915 45.100 0.025 0.000 0.664 212 G HN 0.291 nan 8.290 nan 0.000 0.513 213 F N 1.758 121.728 119.950 0.033 0.000 2.538 213 F HA 0.404 4.929 4.527 -0.003 0.000 0.371 213 F C -1.099 174.673 175.800 -0.046 0.000 1.087 213 F CA -1.353 56.635 58.000 -0.020 0.000 1.250 213 F CB 0.462 39.385 39.000 -0.129 0.000 1.110 213 F HN -0.087 nan 8.300 nan 0.000 0.570 214 P HA 0.032 nan 4.420 nan 0.000 0.268 214 P C -2.531 174.758 177.300 -0.019 0.000 1.208 214 P CA -0.804 62.335 63.100 0.065 0.000 0.777 214 P CB 0.034 31.809 31.700 0.125 0.000 0.875 215 P HA 0.023 nan 4.420 nan 0.000 0.265 215 P C 0.989 178.220 177.300 -0.114 0.000 1.193 215 P CA 1.457 64.501 63.100 -0.094 0.000 0.765 215 P CB 0.049 31.705 31.700 -0.074 0.000 0.823 216 G N 1.434 110.131 108.800 -0.172 0.000 2.205 216 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.261 216 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.261 216 G C 1.027 175.825 174.900 -0.170 0.000 0.980 216 G CA 0.284 45.294 45.100 -0.151 0.000 0.632 216 G HN 0.402 nan 8.290 nan 0.000 0.533 217 V N -0.268 119.492 119.914 -0.257 0.000 2.358 217 V HA 0.062 4.180 4.120 -0.003 0.000 0.246 217 V C 1.466 177.365 176.094 -0.326 0.000 1.047 217 V CA 2.002 64.029 62.300 -0.454 0.000 1.035 217 V CB 0.071 31.381 31.823 -0.854 0.000 0.658 217 V HN 0.396 nan 8.190 nan 0.000 0.452 218 V N 1.765 121.537 119.914 -0.236 0.000 2.483 218 V HA 0.460 4.578 4.120 -0.003 0.000 0.297 218 V C -0.836 175.259 176.094 0.002 0.000 1.027 218 V CA -0.755 61.456 62.300 -0.150 0.000 0.855 218 V CB 1.653 33.340 31.823 -0.227 0.000 0.995 218 V HN 0.446 nan 8.190 nan 0.000 0.424 219 N N 5.666 124.361 118.700 -0.009 0.000 2.354 219 N HA 0.602 5.340 4.740 -0.003 0.000 0.287 219 N C -1.151 174.398 175.510 0.066 0.000 1.016 219 N CA -0.411 52.656 53.050 0.028 0.000 0.871 219 N CB 2.968 41.419 38.487 -0.059 0.000 1.299 219 N HN 0.495 nan 8.380 nan 0.000 0.482 220 I N 1.672 122.328 120.570 0.142 0.000 2.378 220 I HA 0.313 4.481 4.170 -0.003 0.000 0.291 220 I C -0.261 175.938 176.117 0.137 0.000 0.992 220 I CA -0.962 60.405 61.300 0.113 0.000 1.154 220 I CB 1.898 39.956 38.000 0.098 0.000 1.315 220 I HN 0.052 nan 8.210 nan 0.000 0.448 221 V N 8.388 128.370 119.914 0.113 0.000 2.284 221 V HA 0.296 4.414 4.120 -0.003 0.000 0.274 221 V C -2.111 174.060 176.094 0.129 0.000 1.023 221 V CA -1.525 60.850 62.300 0.126 0.000 0.808 221 V CB 1.304 33.184 31.823 0.095 0.000 1.035 221 V HN 0.579 nan 8.190 nan 0.000 0.445 222 P HA 0.601 nan 4.420 nan 0.000 0.279 222 P C 0.103 177.485 177.300 0.136 0.000 1.239 222 P CA 0.400 63.614 63.100 0.190 0.000 0.789 222 P CB 2.333 34.202 31.700 0.281 0.000 0.933 223 G N 1.200 109.937 108.800 -0.106 0.000 2.336 223 G HA2 0.335 4.293 3.960 -0.003 0.000 0.286 223 G HA3 0.335 4.293 3.960 -0.003 0.000 0.286 223 G C -1.676 172.813 174.900 -0.685 0.000 1.269 223 G CA -0.751 44.080 45.100 -0.449 0.000 0.873 223 G HN 0.281 nan 8.290 nan 0.000 0.494 224 F N 0.354 120.147 119.950 -0.262 0.000 2.411 224 F HA 0.565 5.090 4.527 -0.003 0.000 0.324 224 F C 1.789 177.552 175.800 -0.061 0.000 1.086 224 F CA 0.611 58.502 58.000 -0.181 0.000 1.028 224 F CB 1.599 40.496 39.000 -0.173 0.000 1.284 224 F HN 0.631 nan 8.300 nan 0.000 0.501 225 G N 0.299 109.217 108.800 0.197 0.000 2.424 225 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.214 225 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.214 225 G C -1.051 173.908 174.900 0.098 0.000 1.202 225 G CA 0.496 45.678 45.100 0.136 0.000 0.793 225 G HN 0.463 nan 8.290 nan 0.000 0.534 226 P HA -0.020 nan 4.420 nan 0.000 0.225 226 P C 1.764 179.089 177.300 0.042 0.000 1.148 226 P CA 1.917 65.040 63.100 0.038 0.000 0.779 226 P CB 0.036 31.742 31.700 0.011 0.000 0.780 227 T N -3.478 111.121 114.554 0.074 0.000 3.401 227 T HA 0.244 4.592 4.350 -0.003 0.000 0.225 227 T C 1.955 176.700 174.700 0.075 0.000 0.961 227 T CA 0.594 62.739 62.100 0.074 0.000 1.429 227 T CB -1.171 67.762 68.868 0.108 0.000 1.213 227 T HN -0.109 nan 8.240 nan 0.000 0.440 228 A N 1.791 124.663 122.820 0.086 0.000 1.877 228 A HA 0.236 4.555 4.320 -0.003 0.000 0.216 228 A C 2.610 180.238 177.584 0.074 0.000 1.186 228 A CA 1.984 54.066 52.037 0.076 0.000 0.620 228 A CB -1.776 17.262 19.000 0.064 0.000 0.822 228 A HN 0.688 nan 8.150 nan 0.000 0.443 229 G N -0.376 108.470 108.800 0.077 0.000 2.480 229 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.216 229 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.216 229 G C 1.803 176.737 174.900 0.057 0.000 1.200 229 G CA 1.747 46.895 45.100 0.081 0.000 0.782 229 G HN 0.894 nan 8.290 nan 0.000 0.554 230 A N 0.985 123.829 122.820 0.039 0.000 1.978 230 A HA 0.221 4.540 4.320 -0.003 0.000 0.220 230 A C 2.781 180.385 177.584 0.032 0.000 1.170 230 A CA 2.301 54.348 52.037 0.017 0.000 0.636 230 A CB -0.697 18.307 19.000 0.006 0.000 0.810 230 A HN 0.883 nan 8.150 nan 0.000 0.448 231 A N -0.059 122.792 122.820 0.052 0.000 1.933 231 A HA -0.071 4.247 4.320 -0.003 0.000 0.218 231 A C 2.116 179.768 177.584 0.114 0.000 1.175 231 A CA 1.510 53.591 52.037 0.073 0.000 0.628 231 A CB -0.510 18.541 19.000 0.085 0.000 0.814 231 A HN 0.516 nan 8.150 nan 0.000 0.444 232 I N -0.442 120.185 120.570 0.094 0.000 2.162 232 I HA -0.223 3.945 4.170 -0.003 0.000 0.238 232 I C 2.974 179.138 176.117 0.080 0.000 1.076 232 I CA 1.030 62.382 61.300 0.087 0.000 1.353 232 I CB -0.468 37.567 38.000 0.059 0.000 1.063 232 I HN 0.332 nan 8.210 nan 0.000 0.408 233 A N -0.032 122.817 122.820 0.048 0.000 2.032 233 A HA -0.183 4.135 4.320 -0.003 0.000 0.221 233 A C 2.296 179.894 177.584 0.023 0.000 1.165 233 A CA 2.230 54.279 52.037 0.020 0.000 0.645 233 A CB -0.503 18.484 19.000 -0.022 0.000 0.807 233 A HN 0.445 nan 8.150 nan 0.000 0.453 234 S N -1.408 114.315 115.700 0.037 0.000 2.524 234 S HA 0.090 4.558 4.470 -0.003 0.000 0.215 234 S C 0.594 175.219 174.600 0.041 0.000 0.986 234 S CA -0.571 57.643 58.200 0.022 0.000 0.911 234 S CB -0.180 63.020 63.200 -0.001 0.000 0.805 234 S HN 0.690 nan 8.310 nan 0.000 0.501 235 H N 2.938 122.004 119.070 -0.007 0.000 2.964 235 H HA 0.069 4.624 4.556 -0.003 0.000 0.328 235 H C 0.783 176.107 175.328 -0.007 0.000 1.030 235 H CA 0.620 56.666 56.048 -0.004 0.000 1.445 235 H CB 0.615 30.377 29.762 -0.000 0.000 1.449 235 H HN 0.132 nan 8.280 nan 0.000 0.581 236 E N 3.017 123.235 120.200 0.030 0.000 2.478 236 E HA -0.110 4.239 4.350 -0.003 0.000 0.198 236 E C 0.429 177.132 176.600 0.171 0.000 1.046 236 E CA 0.664 57.105 56.400 0.067 0.000 0.870 236 E CB 0.265 29.949 29.700 -0.026 0.000 0.818 236 E HN 0.557 nan 8.360 nan 0.000 0.527 237 D N -0.412 120.232 120.400 0.407 0.000 2.535 237 D HA 0.062 4.700 4.640 -0.003 0.000 0.229 237 D C -0.880 175.436 176.300 0.027 0.000 1.238 237 D CA -0.056 54.058 54.000 0.189 0.000 0.824 237 D CB 0.664 41.584 40.800 0.199 0.000 1.045 237 D HN -0.222 nan 8.370 nan 0.000 0.500 238 V N 1.806 121.741 119.914 0.035 0.000 2.350 238 V HA 0.159 4.277 4.120 -0.003 0.000 0.276 238 V C 0.899 176.976 176.094 -0.028 0.000 1.028 238 V CA -0.436 61.836 62.300 -0.047 0.000 0.860 238 V CB 1.672 33.477 31.823 -0.031 0.000 0.990 238 V HN 0.090 nan 8.190 nan 0.000 0.453 239 D N 3.060 123.422 120.400 -0.064 0.000 2.149 239 D HA -0.008 4.630 4.640 -0.003 0.000 0.201 239 D C 0.868 177.131 176.300 -0.060 0.000 0.972 239 D CA 1.116 55.079 54.000 -0.062 0.000 0.835 239 D CB 0.611 41.352 40.800 -0.098 0.000 0.966 239 D HN 0.351 nan 8.370 nan 0.000 0.476 240 K N 0.588 120.949 120.400 -0.066 0.000 2.502 240 K HA 0.400 4.719 4.320 -0.003 0.000 0.257 240 K C -1.873 174.703 176.600 -0.041 0.000 0.938 240 K CA -0.623 55.620 56.287 -0.073 0.000 0.819 240 K CB 3.170 35.598 32.500 -0.121 0.000 1.333 240 K HN -0.164 nan 8.250 nan 0.000 0.434 241 V N 2.017 121.910 119.914 -0.035 0.000 2.577 241 V HA 0.756 4.875 4.120 -0.003 0.000 0.303 241 V C -1.410 174.701 176.094 0.029 0.000 1.042 241 V CA -0.450 61.858 62.300 0.014 0.000 0.872 241 V CB 1.556 33.392 31.823 0.022 0.000 0.998 241 V HN 0.860 nan 8.190 nan 0.000 0.423 242 A N 6.719 129.590 122.820 0.086 0.000 2.311 242 A HA 0.812 5.130 4.320 -0.003 0.000 0.306 242 A C -1.263 176.438 177.584 0.194 0.000 1.189 242 A CA -0.405 51.703 52.037 0.118 0.000 0.791 242 A CB 0.760 19.852 19.000 0.153 0.000 1.172 242 A HN 1.051 nan 8.150 nan 0.000 0.481 243 F N 2.176 122.149 119.950 0.039 0.000 2.508 243 F HA 0.737 5.262 4.527 -0.003 0.000 0.325 243 F C -0.244 175.587 175.800 0.051 0.000 1.090 243 F CA -0.055 57.968 58.000 0.038 0.000 0.945 243 F CB 2.309 41.322 39.000 0.021 0.000 1.156 243 F HN 0.378 nan 8.300 nan 0.000 0.463 244 T N 4.403 118.436 114.554 -0.868 0.000 2.881 244 T HA 0.752 5.100 4.350 -0.003 0.000 0.291 244 T C -0.242 173.794 174.700 -1.107 0.000 0.990 244 T CA -0.268 61.428 62.100 -0.673 0.000 0.976 244 T CB 1.102 69.810 68.868 -0.267 0.000 0.970 244 T HN 1.113 nan 8.240 nan 0.000 0.438 245 G N 1.869 110.182 108.800 -0.813 0.000 2.392 245 G HA2 0.462 4.420 3.960 -0.003 0.000 0.260 245 G HA3 0.462 4.420 3.960 -0.003 0.000 0.260 245 G C -0.681 174.173 174.900 -0.078 0.000 1.226 245 G CA -0.337 44.470 45.100 -0.488 0.000 0.913 245 G HN 0.892 nan 8.290 nan 0.000 0.483 246 S N -0.317 115.436 115.700 0.088 0.000 2.576 246 S HA 0.404 4.872 4.470 -0.003 0.000 0.276 246 S C 1.316 176.046 174.600 0.217 0.000 1.339 246 S CA 0.939 59.200 58.200 0.101 0.000 1.039 246 S CB 1.343 64.591 63.200 0.080 0.000 0.902 246 S HN 0.762 nan 8.310 nan 0.000 0.516 247 T N 1.359 116.019 114.554 0.178 0.000 2.759 247 T HA -0.166 4.182 4.350 -0.003 0.000 0.269 247 T C 1.632 176.390 174.700 0.096 0.000 1.042 247 T CA 1.818 64.017 62.100 0.164 0.000 1.140 247 T CB -0.495 68.475 68.868 0.170 0.000 0.864 247 T HN 0.870 nan 8.240 nan 0.000 0.455 248 E N 0.406 120.655 120.200 0.083 0.000 2.038 248 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 248 E C 1.880 178.480 176.600 -0.000 0.000 1.000 248 E CA 1.150 57.572 56.400 0.038 0.000 0.803 248 E CB -0.049 29.679 29.700 0.047 0.000 0.750 248 E HN 0.304 nan 8.360 nan 0.000 0.448 249 I N 0.821 121.402 120.570 0.019 0.000 2.761 249 I HA -0.054 4.114 4.170 -0.003 0.000 0.261 249 I C 2.412 178.288 176.117 -0.401 0.000 1.198 249 I CA 1.082 62.306 61.300 -0.126 0.000 1.482 249 I CB -1.517 36.480 38.000 -0.005 0.000 1.100 249 I HN 0.222 nan 8.210 nan 0.000 0.445 250 G N 1.138 109.829 108.800 -0.183 0.000 2.422 250 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.218 250 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.218 250 G C 1.899 176.693 174.900 -0.175 0.000 1.146 250 G CA 0.314 45.299 45.100 -0.191 0.000 0.769 250 G HN 0.306 nan 8.290 nan 0.000 0.547 251 R N -0.252 120.186 120.500 -0.104 0.000 2.081 251 R HA -0.004 4.334 4.340 -0.003 0.000 0.235 251 R C 2.643 178.876 176.300 -0.113 0.000 1.131 251 R CA 1.103 57.152 56.100 -0.085 0.000 0.960 251 R CB -0.558 29.709 30.300 -0.054 0.000 0.856 251 R HN 0.282 nan 8.270 nan 0.000 0.436 252 V N 1.400 121.228 119.914 -0.143 0.000 2.343 252 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 252 V C 2.284 178.276 176.094 -0.169 0.000 1.051 252 V CA 1.451 63.667 62.300 -0.139 0.000 1.036 252 V CB -0.417 31.324 31.823 -0.136 0.000 0.654 252 V HN 0.271 nan 8.190 nan 0.000 0.451 253 I N -0.172 120.235 120.570 -0.272 0.000 2.179 253 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 253 I C 2.538 178.568 176.117 -0.145 0.000 1.088 253 I CA 1.847 62.990 61.300 -0.261 0.000 1.357 253 I CB -1.046 36.682 38.000 -0.453 0.000 1.051 253 I HN 0.440 nan 8.210 nan 0.000 0.409 254 Q N 0.526 120.251 119.800 -0.124 0.000 2.079 254 Q HA -0.147 4.191 4.340 -0.003 0.000 0.200 254 Q C 2.381 178.342 176.000 -0.064 0.000 0.974 254 Q CA 1.533 57.290 55.803 -0.076 0.000 0.840 254 Q CB 0.166 28.868 28.738 -0.061 0.000 0.898 254 Q HN 0.288 nan 8.270 nan 0.000 0.430 255 V N 0.837 120.709 119.914 -0.069 0.000 2.287 255 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 255 V C 2.320 178.383 176.094 -0.050 0.000 1.053 255 V CA 1.882 64.149 62.300 -0.055 0.000 1.027 255 V CB -1.068 30.722 31.823 -0.056 0.000 0.646 255 V HN 0.530 nan 8.190 nan 0.000 0.447 256 A N -0.133 122.652 122.820 -0.058 0.000 1.908 256 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 256 A C 2.422 179.985 177.584 -0.035 0.000 1.181 256 A CA 2.192 54.202 52.037 -0.046 0.000 0.627 256 A CB -0.785 18.184 19.000 -0.051 0.000 0.818 256 A HN 0.588 nan 8.150 nan 0.000 0.445 257 A N -0.564 122.232 122.820 -0.039 0.000 1.902 257 A HA 0.128 4.446 4.320 -0.003 0.000 0.217 257 A C 2.408 179.976 177.584 -0.027 0.000 1.181 257 A CA 1.911 53.931 52.037 -0.029 0.000 0.623 257 A CB -1.346 17.633 19.000 -0.033 0.000 0.818 257 A HN 0.742 nan 8.150 nan 0.000 0.443 258 G N -1.009 107.772 108.800 -0.032 0.000 2.422 258 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.218 258 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.218 258 G C 1.697 176.582 174.900 -0.025 0.000 1.140 258 G CA 1.237 46.320 45.100 -0.029 0.000 0.775 258 G HN 0.500 nan 8.290 nan 0.000 0.545 259 S N 0.384 116.068 115.700 -0.027 0.000 2.461 259 S HA 0.005 4.473 4.470 -0.003 0.000 0.228 259 S C 2.356 176.943 174.600 -0.021 0.000 1.005 259 S CA 1.001 59.186 58.200 -0.024 0.000 0.942 259 S CB 0.009 63.193 63.200 -0.027 0.000 0.776 259 S HN 0.629 nan 8.310 nan 0.000 0.514 260 S N 3.512 119.201 115.700 -0.019 0.000 2.907 260 S HA 0.085 4.554 4.470 -0.003 0.000 0.166 260 S C 0.963 175.557 174.600 -0.010 0.000 0.956 260 S CA 0.170 58.361 58.200 -0.014 0.000 1.531 260 S CB -0.590 62.605 63.200 -0.007 0.000 0.573 260 S HN 0.488 nan 8.310 nan 0.000 0.488 261 N N 1.349 120.048 118.700 -0.002 0.000 2.251 261 N HA 0.229 4.967 4.740 -0.003 0.000 0.217 261 N C 0.199 175.706 175.510 -0.006 0.000 1.124 261 N CA -0.092 52.958 53.050 0.000 0.000 0.843 261 N CB -0.622 37.873 38.487 0.013 0.000 1.024 261 N HN 0.664 nan 8.380 nan 0.000 0.501 262 L N -0.641 120.574 121.223 -0.012 0.000 3.865 262 L HA -0.291 4.047 4.340 -0.003 0.000 0.408 262 L C -0.136 176.722 176.870 -0.021 0.000 1.209 262 L CA 0.604 55.433 54.840 -0.018 0.000 0.940 262 L CB -1.730 40.318 42.059 -0.018 0.000 1.971 262 L HN 0.446 nan 8.230 nan 0.000 0.899 263 K N 0.011 120.400 120.400 -0.019 0.000 2.485 263 K HA 0.337 4.655 4.320 -0.003 0.000 0.277 263 K C 0.397 176.973 176.600 -0.039 0.000 0.990 263 K CA -0.538 55.733 56.287 -0.026 0.000 0.994 263 K CB 0.381 32.870 32.500 -0.018 0.000 0.906 263 K HN -0.004 nan 8.250 nan 0.000 0.488 264 R N 1.248 121.716 120.500 -0.053 0.000 2.623 264 R HA 0.157 4.495 4.340 -0.003 0.000 0.271 264 R C -0.536 175.721 176.300 -0.072 0.000 1.043 264 R CA -0.198 55.861 56.100 -0.069 0.000 1.083 264 R CB 0.625 30.869 30.300 -0.093 0.000 0.974 264 R HN 0.473 nan 8.270 nan 0.000 0.436 265 V N 1.803 121.678 119.914 -0.065 0.000 2.709 265 V HA 0.576 4.694 4.120 -0.003 0.000 0.308 265 V C -0.380 175.687 176.094 -0.044 0.000 1.062 265 V CA -0.829 61.443 62.300 -0.047 0.000 0.901 265 V CB 2.170 33.974 31.823 -0.031 0.000 1.003 265 V HN 0.982 nan 8.190 nan 0.000 0.425 266 T N 2.612 117.152 114.554 -0.024 0.000 2.893 266 T HA 0.874 5.222 4.350 -0.003 0.000 0.291 266 T C -1.015 173.729 174.700 0.074 0.000 1.028 266 T CA -0.734 61.364 62.100 -0.003 0.000 0.995 266 T CB 1.801 70.645 68.868 -0.041 0.000 1.051 266 T HN 0.401 nan 8.240 nan 0.000 0.470 267 L N 1.700 122.976 121.223 0.088 0.000 2.438 267 L HA 0.551 4.889 4.340 -0.003 0.000 0.270 267 L C -0.525 176.420 176.870 0.125 0.000 0.972 267 L CA -0.907 54.030 54.840 0.163 0.000 0.831 267 L CB 2.328 44.490 42.059 0.172 0.000 1.273 267 L HN 0.606 nan 8.230 nan 0.000 0.405 268 E N 4.901 125.173 120.200 0.121 0.000 2.173 268 E HA 0.466 4.814 4.350 -0.003 0.000 0.249 268 E C -0.555 176.086 176.600 0.069 0.000 0.923 268 E CA -0.177 56.283 56.400 0.100 0.000 0.754 268 E CB 1.525 31.309 29.700 0.140 0.000 1.177 268 E HN 0.483 nan 8.360 nan 0.000 0.430 269 L N -0.087 121.199 121.223 0.106 0.000 2.874 269 L HA 0.632 4.970 4.340 -0.003 0.000 0.229 269 L C 1.310 178.233 176.870 0.089 0.000 1.200 269 L CA -1.036 53.874 54.840 0.117 0.000 0.976 269 L CB 0.121 42.289 42.059 0.183 0.000 1.887 269 L HN 0.334 nan 8.230 nan 0.000 0.543 270 G N -1.785 107.069 108.800 0.090 0.000 2.532 270 G HA2 0.615 4.573 3.960 -0.003 0.000 0.291 270 G HA3 0.615 4.573 3.960 -0.003 0.000 0.291 270 G C -0.659 174.110 174.900 -0.218 0.000 1.349 270 G CA 0.024 45.095 45.100 -0.048 0.000 1.038 270 G HN 0.830 nan 8.290 nan 0.000 0.518 271 G N -1.834 106.613 108.800 -0.589 0.000 2.600 271 G HA2 0.488 4.446 3.960 -0.003 0.000 0.293 271 G HA3 0.488 4.446 3.960 -0.003 0.000 0.293 271 G C -1.459 173.009 174.900 -0.720 0.000 1.408 271 G CA -0.550 44.059 45.100 -0.818 0.000 0.782 271 G HN 0.604 nan 8.290 nan 0.000 0.482 272 K N 0.564 120.759 120.400 -0.342 0.000 3.350 272 K HA 0.438 4.756 4.320 -0.003 0.000 0.167 272 K C -0.152 176.492 176.600 0.074 0.000 1.058 272 K CA -0.344 55.896 56.287 -0.079 0.000 0.783 272 K CB 0.188 32.721 32.500 0.056 0.000 0.872 272 K HN 0.427 nan 8.250 nan 0.000 0.561 273 S N 3.649 119.411 115.700 0.104 0.000 2.525 273 S HA 0.171 4.639 4.470 -0.003 0.000 0.285 273 S C -2.320 172.427 174.600 0.245 0.000 1.283 273 S CA -0.625 57.690 58.200 0.192 0.000 1.072 273 S CB 0.319 63.688 63.200 0.281 0.000 0.867 273 S HN 0.383 nan 8.310 nan 0.000 0.492 274 P HA 0.228 nan 4.420 nan 0.000 0.292 274 P C -0.966 176.558 177.300 0.373 0.000 1.287 274 P CA -0.688 62.630 63.100 0.363 0.000 0.800 274 P CB 0.639 32.553 31.700 0.357 0.000 0.945 275 N N 3.952 122.884 118.700 0.387 0.000 2.511 275 N HA 0.273 5.011 4.740 -0.003 0.000 0.249 275 N C -0.718 175.015 175.510 0.372 0.000 0.971 275 N CA -0.620 52.671 53.050 0.401 0.000 0.938 275 N CB -0.049 38.584 38.487 0.243 0.000 1.131 275 N HN 0.307 nan 8.380 nan 0.000 0.505 276 I N 4.254 125.039 120.570 0.358 0.000 2.325 276 I HA 0.277 4.445 4.170 -0.003 0.000 0.291 276 I C 0.049 176.392 176.117 0.377 0.000 1.019 276 I CA -0.577 60.909 61.300 0.309 0.000 1.302 276 I CB 0.933 38.993 38.000 0.100 0.000 1.401 276 I HN 0.245 nan 8.210 nan 0.000 0.485 277 I N 7.057 127.829 120.570 0.337 0.000 2.359 277 I HA 0.324 4.492 4.170 -0.003 0.000 0.284 277 I C 0.090 176.354 176.117 0.246 0.000 1.018 277 I CA -0.550 60.880 61.300 0.216 0.000 1.173 277 I CB 0.923 38.824 38.000 -0.165 0.000 1.326 277 I HN 0.472 nan 8.210 nan 0.000 0.462 278 M N 3.744 123.508 119.600 0.274 0.000 2.255 278 M HA 0.187 4.665 4.480 -0.003 0.000 0.336 278 M C 1.657 178.029 176.300 0.120 0.000 1.135 278 M CA -0.107 55.319 55.300 0.211 0.000 1.145 278 M CB 0.875 33.602 32.600 0.211 0.000 1.473 278 M HN 0.639 nan 8.290 nan 0.000 0.462 279 S N 0.603 116.337 115.700 0.056 0.000 2.419 279 S HA -0.168 4.300 4.470 -0.003 0.000 0.235 279 S C 0.726 175.372 174.600 0.077 0.000 1.019 279 S CA 1.412 59.638 58.200 0.043 0.000 0.982 279 S CB -0.637 62.568 63.200 0.008 0.000 0.789 279 S HN 0.758 nan 8.310 nan 0.000 0.490 280 D N 1.750 122.205 120.400 0.093 0.000 2.370 280 D HA 0.459 5.097 4.640 -0.003 0.000 0.230 280 D C 0.341 176.722 176.300 0.136 0.000 1.143 280 D CA -0.083 53.975 54.000 0.097 0.000 0.834 280 D CB -0.338 40.510 40.800 0.079 0.000 0.944 280 D HN 0.497 nan 8.370 nan 0.000 0.504 281 A N 0.309 123.233 122.820 0.173 0.000 2.322 281 A HA 0.297 4.616 4.320 -0.003 0.000 0.269 281 A C 0.068 177.792 177.584 0.233 0.000 1.094 281 A CA -0.604 51.581 52.037 0.246 0.000 0.807 281 A CB 0.461 19.646 19.000 0.308 0.000 1.047 281 A HN 0.109 nan 8.150 nan 0.000 0.487 282 D N 2.257 122.830 120.400 0.288 0.000 2.348 282 D HA 0.108 4.746 4.640 -0.003 0.000 0.259 282 D C 1.075 177.539 176.300 0.273 0.000 1.296 282 D CA -0.195 53.958 54.000 0.256 0.000 0.931 282 D CB 0.229 41.201 40.800 0.286 0.000 1.067 282 D HN 0.428 nan 8.370 nan 0.000 0.503 283 M N 3.698 123.414 119.600 0.193 0.000 2.151 283 M HA -0.249 4.229 4.480 -0.003 0.000 0.256 283 M C 1.105 177.474 176.300 0.115 0.000 1.072 283 M CA 1.868 57.264 55.300 0.160 0.000 1.090 283 M CB -0.329 32.337 32.600 0.110 0.000 1.294 283 M HN 0.355 nan 8.290 nan 0.000 0.415 284 D N -1.150 119.320 120.400 0.117 0.000 2.104 284 D HA -0.264 4.374 4.640 -0.003 0.000 0.194 284 D C 1.905 178.298 176.300 0.154 0.000 0.994 284 D CA 1.691 55.747 54.000 0.094 0.000 0.830 284 D CB -0.790 40.077 40.800 0.112 0.000 0.959 284 D HN 0.685 nan 8.370 nan 0.000 0.452 285 W N 1.675 122.999 121.300 0.039 0.000 2.355 285 W HA -0.179 4.479 4.660 -0.003 0.000 0.309 285 W C 2.270 178.825 176.519 0.060 0.000 1.206 285 W CA 1.523 58.917 57.345 0.082 0.000 1.284 285 W CB 0.004 29.555 29.460 0.151 0.000 1.145 285 W HN -0.046 nan 8.180 nan 0.000 0.502 286 A N 0.116 122.956 122.820 0.033 0.000 1.902 286 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 286 A C 1.999 179.423 177.584 -0.267 0.000 1.181 286 A CA 2.048 53.870 52.037 -0.359 0.000 0.623 286 A CB -1.114 17.860 19.000 -0.042 0.000 0.818 286 A HN 0.152 nan 8.150 nan 0.000 0.443 287 V N -0.131 119.669 119.914 -0.189 0.000 2.358 287 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 287 V C 2.607 178.544 176.094 -0.263 0.000 1.047 287 V CA 2.365 64.411 62.300 -0.423 0.000 1.035 287 V CB -0.614 30.905 31.823 -0.506 0.000 0.658 287 V HN 0.686 nan 8.190 nan 0.000 0.452 288 E N -0.165 119.904 120.200 -0.220 0.000 2.072 288 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 288 E C 2.282 178.781 176.600 -0.169 0.000 0.985 288 E CA 1.236 57.531 56.400 -0.174 0.000 0.801 288 E CB -0.201 29.407 29.700 -0.154 0.000 0.750 288 E HN 0.471 nan 8.360 nan 0.000 0.452 289 Q N -0.389 119.188 119.800 -0.371 0.000 2.123 289 Q HA 0.006 4.344 4.340 -0.003 0.000 0.199 289 Q C 2.123 178.046 176.000 -0.128 0.000 0.966 289 Q CA 1.359 56.977 55.803 -0.309 0.000 0.845 289 Q CB -0.377 28.102 28.738 -0.433 0.000 0.907 289 Q HN 0.377 nan 8.270 nan 0.000 0.439 290 A N -0.004 122.699 122.820 -0.196 0.000 1.972 290 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 290 A C 1.876 179.460 177.584 0.000 0.000 1.169 290 A CA 1.869 53.848 52.037 -0.096 0.000 0.635 290 A CB -0.701 18.376 19.000 0.128 0.000 0.810 290 A HN 0.473 nan 8.150 nan 0.000 0.446 291 H N -1.836 117.235 119.070 0.002 0.000 2.357 291 H HA -0.101 4.453 4.556 -0.003 0.000 0.301 291 H C 1.677 177.149 175.328 0.240 0.000 1.082 291 H CA 2.059 58.207 56.048 0.167 0.000 1.342 291 H CB -0.328 29.474 29.762 0.066 0.000 1.389 291 H HN 0.473 nan 8.280 nan 0.000 0.511 292 F N 0.660 120.648 119.950 0.064 0.000 2.146 292 F HA -0.073 4.453 4.527 -0.003 0.000 0.298 292 F C 2.493 178.255 175.800 -0.063 0.000 1.096 292 F CA 1.208 59.224 58.000 0.026 0.000 1.275 292 F CB -0.561 38.413 39.000 -0.044 0.000 1.008 292 F HN 0.278 nan 8.300 nan 0.000 0.480 293 A N 0.156 122.862 122.820 -0.189 0.000 1.986 293 A HA -0.194 4.124 4.320 -0.003 0.000 0.220 293 A C 2.106 179.405 177.584 -0.475 0.000 1.171 293 A CA 2.112 53.776 52.037 -0.620 0.000 0.640 293 A CB -0.892 17.394 19.000 -1.190 0.000 0.811 293 A HN 0.611 nan 8.150 nan 0.000 0.451 294 L N -3.414 117.578 121.223 -0.386 0.000 2.445 294 L HA 0.325 4.663 4.340 -0.003 0.000 0.207 294 L C 1.834 178.396 176.870 -0.512 0.000 1.053 294 L CA 0.554 55.118 54.840 -0.460 0.000 0.841 294 L CB 0.119 41.815 42.059 -0.606 0.000 1.074 294 L HN 0.271 nan 8.230 nan 0.000 0.479 295 F N -0.562 119.210 119.950 -0.296 0.000 2.710 295 F HA 0.023 4.548 4.527 -0.003 0.000 0.298 295 F C 0.946 176.622 175.800 -0.206 0.000 1.137 295 F CA -0.070 57.765 58.000 -0.275 0.000 1.444 295 F CB -0.274 38.477 39.000 -0.416 0.000 1.111 295 F HN -0.049 nan 8.300 nan 0.000 0.580 296 F N 2.228 121.998 119.950 -0.299 0.000 2.623 296 F HA -0.032 4.493 4.527 -0.003 0.000 0.383 296 F C 1.161 176.835 175.800 -0.211 0.000 1.077 296 F CA -0.162 57.616 58.000 -0.371 0.000 1.268 296 F CB 0.105 38.606 39.000 -0.832 0.000 1.053 296 F HN 0.116 nan 8.300 nan 0.000 0.571 297 N N 3.621 121.817 118.700 -0.841 0.000 2.738 297 N HA -0.298 4.440 4.740 -0.003 0.000 0.249 297 N C -0.081 175.151 175.510 -0.463 0.000 1.047 297 N CA 1.376 53.949 53.050 -0.795 0.000 0.707 297 N CB -1.028 36.768 38.487 -1.152 0.000 0.937 297 N HN 0.802 nan 8.380 nan 0.000 0.545 298 Q N -2.105 117.539 119.800 -0.260 0.000 2.480 298 Q HA -0.171 4.167 4.340 -0.003 0.000 0.265 298 Q C 1.210 177.100 176.000 -0.184 0.000 1.072 298 Q CA 2.194 57.908 55.803 -0.147 0.000 1.018 298 Q CB -1.836 26.815 28.738 -0.144 0.000 1.433 298 Q HN 1.194 nan 8.270 nan 0.000 0.513 299 G N -0.994 107.659 108.800 -0.246 0.000 2.189 299 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.267 299 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.267 299 G C 0.167 174.757 174.900 -0.517 0.000 0.975 299 G CA 0.490 45.403 45.100 -0.312 0.000 0.644 299 G HN 0.484 nan 8.290 nan 0.000 0.537 300 Q N -0.164 119.235 119.800 -0.668 0.000 3.170 300 Q HA 0.450 4.789 4.340 -0.003 0.000 0.346 300 Q C 0.088 175.396 176.000 -1.154 0.000 1.333 300 Q CA 0.060 55.076 55.803 -1.312 0.000 0.958 300 Q CB 0.546 28.894 28.738 -0.650 0.000 1.600 300 Q HN 0.402 nan 8.270 nan 0.000 0.482 301 C N -0.120 118.737 119.300 -0.739 0.000 2.482 301 C HA 0.306 4.765 4.460 -0.003 0.000 0.317 301 C C 2.068 177.210 174.990 0.253 0.000 1.197 301 C CA -0.750 58.263 59.018 -0.008 0.000 1.432 301 C CB 0.279 28.174 27.740 0.257 0.000 2.062 301 C HN 0.946 nan 8.230 nan 0.000 0.471 302 C N 1.961 121.539 119.300 0.463 0.000 2.413 302 C HA -0.087 4.371 4.460 -0.003 0.000 0.277 302 C C 2.183 177.398 174.990 0.374 0.000 1.265 302 C CA 1.643 60.925 59.018 0.440 0.000 1.752 302 C CB -2.398 25.559 27.740 0.362 0.000 1.998 302 C HN 1.001 nan 8.230 nan 0.000 0.489 303 C N 1.605 121.203 119.300 0.496 0.000 2.559 303 C HA 0.696 5.154 4.460 -0.003 0.000 0.300 303 C C 1.420 176.729 174.990 0.533 0.000 1.288 303 C CA -0.906 58.447 59.018 0.558 0.000 1.699 303 C CB -2.640 25.603 27.740 0.838 0.000 1.819 303 C HN 0.766 nan 8.230 nan 0.000 0.600 304 A N 1.239 124.265 122.820 0.342 0.000 2.566 304 A HA 0.435 4.753 4.320 -0.003 0.000 0.245 304 A C 1.183 178.864 177.584 0.161 0.000 1.056 304 A CA 0.825 52.975 52.037 0.188 0.000 0.757 304 A CB -0.150 18.861 19.000 0.019 0.000 0.979 304 A HN 1.077 nan 8.150 nan 0.000 0.508 305 G N 2.149 110.949 108.800 0.000 0.000 3.008 305 G HA2 0.311 4.269 3.960 -0.003 0.000 0.272 305 G HA3 0.311 4.269 3.960 -0.003 0.000 0.272 305 G C 0.884 175.738 174.900 -0.078 0.000 0.764 305 G CA 0.345 45.423 45.100 -0.036 0.000 2.029 305 G HN 1.105 nan 8.290 nan 0.000 0.587 306 S N 0.508 116.194 115.700 -0.023 0.000 2.650 306 S HA 0.156 4.624 4.470 -0.003 0.000 0.219 306 S C 0.985 175.551 174.600 -0.056 0.000 0.960 306 S CA -0.151 58.007 58.200 -0.071 0.000 0.925 306 S CB 0.405 63.561 63.200 -0.072 0.000 0.775 306 S HN 0.436 nan 8.310 nan 0.000 0.525 307 R N 1.696 122.188 120.500 -0.013 0.000 2.607 307 R HA 0.235 4.574 4.340 -0.003 0.000 0.278 307 R C -1.232 175.025 176.300 -0.071 0.000 1.637 307 R CA -0.075 55.969 56.100 -0.092 0.000 1.325 307 R CB 1.164 31.470 30.300 0.011 0.000 1.211 307 R HN 0.137 nan 8.270 nan 0.000 0.565 308 T N 3.738 118.227 114.554 -0.109 0.000 2.855 308 T HA 0.232 4.581 4.350 -0.003 0.000 0.290 308 T C -0.112 174.558 174.700 -0.051 0.000 0.941 308 T CA 0.097 62.186 62.100 -0.019 0.000 1.030 308 T CB -0.235 68.639 68.868 0.009 0.000 0.935 308 T HN 0.144 nan 8.240 nan 0.000 0.564 309 F N 2.638 122.648 119.950 0.101 0.000 2.424 309 F HA 0.427 4.952 4.527 -0.003 0.000 0.356 309 F C 0.381 176.366 175.800 0.307 0.000 1.110 309 F CA -0.762 57.384 58.000 0.243 0.000 1.161 309 F CB 0.796 39.881 39.000 0.142 0.000 1.115 309 F HN 0.180 nan 8.300 nan 0.000 0.507 310 V N 3.766 123.892 119.914 0.354 0.000 2.540 310 V HA 0.259 4.377 4.120 -0.003 0.000 0.302 310 V C -0.086 175.849 176.094 -0.264 0.000 1.035 310 V CA -1.131 61.168 62.300 -0.002 0.000 0.873 310 V CB 1.565 33.291 31.823 -0.162 0.000 0.992 310 V HN 0.556 nan 8.190 nan 0.000 0.428 311 Q N 3.040 122.492 119.800 -0.581 0.000 2.300 311 Q HA 0.007 4.345 4.340 -0.003 0.000 0.280 311 Q C 1.453 177.261 176.000 -0.319 0.000 1.033 311 Q CA 0.352 55.658 55.803 -0.827 0.000 0.903 311 Q CB 1.090 29.516 28.738 -0.521 0.000 1.195 311 Q HN 1.028 nan 8.270 nan 0.000 0.386 312 E N 2.875 122.900 120.200 -0.291 0.000 2.187 312 E HA -0.280 4.068 4.350 -0.003 0.000 0.199 312 E C 0.285 176.876 176.600 -0.016 0.000 1.004 312 E CA 1.736 58.066 56.400 -0.118 0.000 0.813 312 E CB 0.076 29.696 29.700 -0.134 0.000 0.736 312 E HN 0.548 nan 8.360 nan 0.000 0.468 313 D N 1.146 121.521 120.400 -0.042 0.000 2.178 313 D HA -0.107 4.531 4.640 -0.003 0.000 0.201 313 D C 2.051 178.375 176.300 0.040 0.000 0.980 313 D CA 1.540 55.540 54.000 0.001 0.000 0.842 313 D CB -0.054 40.739 40.800 -0.011 0.000 0.948 313 D HN 0.626 nan 8.370 nan 0.000 0.472 314 I N -3.195 117.402 120.570 0.046 0.000 4.025 314 I HA 0.165 4.333 4.170 -0.003 0.000 0.336 314 I C 1.837 178.036 176.117 0.137 0.000 1.390 314 I CA -0.533 60.818 61.300 0.085 0.000 1.099 314 I CB -0.141 37.908 38.000 0.081 0.000 1.049 314 I HN -0.219 nan 8.210 nan 0.000 0.394 315 Y N 2.808 123.111 120.300 0.006 0.000 2.030 315 Y HA -0.322 4.226 4.550 -0.003 0.000 0.274 315 Y C 2.137 178.099 175.900 0.103 0.000 1.153 315 Y CA 2.410 60.531 58.100 0.035 0.000 1.115 315 Y CB -0.097 38.358 38.460 -0.009 0.000 0.969 315 Y HN 0.204 nan 8.280 nan 0.000 0.488 316 D N 0.146 120.623 120.400 0.129 0.000 2.106 316 D HA -0.250 4.388 4.640 -0.003 0.000 0.191 316 D C 2.094 178.378 176.300 -0.028 0.000 0.997 316 D CA 1.884 55.899 54.000 0.026 0.000 0.834 316 D CB -0.577 40.283 40.800 0.101 0.000 0.956 316 D HN 0.601 nan 8.370 nan 0.000 0.448 317 E N -0.625 119.589 120.200 0.024 0.000 2.077 317 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 317 E C 2.123 178.718 176.600 -0.009 0.000 0.989 317 E CA 0.565 56.972 56.400 0.011 0.000 0.800 317 E CB -0.220 29.503 29.700 0.038 0.000 0.746 317 E HN 0.238 nan 8.360 nan 0.000 0.452 318 F N 0.684 120.569 119.950 -0.109 0.000 2.102 318 F HA -0.223 4.302 4.527 -0.003 0.000 0.298 318 F C 2.131 177.830 175.800 -0.169 0.000 1.105 318 F CA 1.362 59.288 58.000 -0.123 0.000 1.239 318 F CB -0.244 38.687 39.000 -0.116 0.000 0.991 318 F HN -0.126 nan 8.300 nan 0.000 0.474 319 V N 0.270 120.153 119.914 -0.051 0.000 2.332 319 V HA -0.332 3.786 4.120 -0.003 0.000 0.248 319 V C 2.308 178.314 176.094 -0.146 0.000 1.055 319 V CA 2.341 64.551 62.300 -0.151 0.000 1.038 319 V CB -0.746 30.867 31.823 -0.351 0.000 0.651 319 V HN 0.373 nan 8.190 nan 0.000 0.450 320 E N -0.171 119.951 120.200 -0.130 0.000 2.038 320 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 320 E C 2.493 179.011 176.600 -0.136 0.000 1.000 320 E CA 1.554 57.892 56.400 -0.105 0.000 0.803 320 E CB -0.077 29.578 29.700 -0.076 0.000 0.750 320 E HN 0.515 nan 8.360 nan 0.000 0.448 321 R N -0.244 120.144 120.500 -0.188 0.000 2.092 321 R HA -0.032 4.306 4.340 -0.003 0.000 0.231 321 R C 2.552 178.692 176.300 -0.266 0.000 1.119 321 R CA 1.272 57.237 56.100 -0.225 0.000 0.970 321 R CB -0.085 30.055 30.300 -0.267 0.000 0.864 321 R HN 0.026 nan 8.270 nan 0.000 0.440 322 S N 0.347 115.849 115.700 -0.329 0.000 2.356 322 S HA -0.101 4.368 4.470 -0.003 0.000 0.223 322 S C 2.116 176.652 174.600 -0.106 0.000 1.032 322 S CA 1.192 59.245 58.200 -0.244 0.000 1.005 322 S CB -0.160 62.904 63.200 -0.228 0.000 0.867 322 S HN 0.056 nan 8.310 nan 0.000 0.449 323 V N 2.188 122.044 119.914 -0.098 0.000 2.287 323 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 323 V C 2.687 178.726 176.094 -0.092 0.000 1.053 323 V CA 1.768 64.027 62.300 -0.068 0.000 1.027 323 V CB -1.269 30.516 31.823 -0.063 0.000 0.646 323 V HN 0.543 nan 8.190 nan 0.000 0.447 324 A N 0.242 122.994 122.820 -0.114 0.000 1.883 324 A HA -0.301 4.017 4.320 -0.003 0.000 0.217 324 A C 2.304 179.795 177.584 -0.156 0.000 1.186 324 A CA 2.413 54.378 52.037 -0.120 0.000 0.624 324 A CB -0.574 18.355 19.000 -0.120 0.000 0.822 324 A HN 0.463 nan 8.150 nan 0.000 0.444 325 R N 0.043 120.418 120.500 -0.208 0.000 2.092 325 R HA 0.022 4.360 4.340 -0.003 0.000 0.231 325 R C 2.134 178.230 176.300 -0.340 0.000 1.119 325 R CA 1.864 57.761 56.100 -0.338 0.000 0.970 325 R CB -0.893 29.125 30.300 -0.470 0.000 0.864 325 R HN 0.405 nan 8.270 nan 0.000 0.440 326 A N 0.623 123.340 122.820 -0.172 0.000 1.898 326 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 326 A C 1.994 179.483 177.584 -0.158 0.000 1.181 326 A CA 1.598 53.545 52.037 -0.149 0.000 0.620 326 A CB -0.397 18.542 19.000 -0.102 0.000 0.819 326 A HN 0.362 nan 8.150 nan 0.000 0.442 327 K N 0.407 120.734 120.400 -0.121 0.000 2.147 327 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 327 K C 2.146 178.688 176.600 -0.096 0.000 1.049 327 K CA 1.622 57.852 56.287 -0.096 0.000 0.936 327 K CB -0.169 32.283 32.500 -0.080 0.000 0.722 327 K HN 0.668 nan 8.250 nan 0.000 0.446 328 S N 0.565 116.194 115.700 -0.118 0.000 2.527 328 S HA -0.034 4.434 4.470 -0.003 0.000 0.222 328 S C 0.886 175.427 174.600 -0.100 0.000 0.985 328 S CA -0.218 57.919 58.200 -0.106 0.000 0.921 328 S CB -0.094 63.035 63.200 -0.118 0.000 0.772 328 S HN 0.156 nan 8.310 nan 0.000 0.529 329 R N 2.266 122.697 120.500 -0.115 0.000 2.446 329 R HA 0.195 4.533 4.340 -0.003 0.000 0.325 329 R C -0.931 175.341 176.300 -0.046 0.000 0.997 329 R CA -0.156 55.898 56.100 -0.078 0.000 1.010 329 R CB -0.005 30.238 30.300 -0.095 0.000 0.946 329 R HN 0.158 nan 8.270 nan 0.000 0.422 330 V N 6.307 126.208 119.914 -0.021 0.000 2.450 330 V HA 0.039 4.157 4.120 -0.003 0.000 0.281 330 V C 0.256 176.359 176.094 0.016 0.000 1.019 330 V CA -0.038 62.257 62.300 -0.009 0.000 1.062 330 V CB 1.008 32.829 31.823 -0.004 0.000 0.979 330 V HN 0.452 nan 8.190 nan 0.000 0.477 331 V N 4.956 124.880 119.914 0.017 0.000 2.435 331 V HA 0.995 5.113 4.120 -0.003 0.000 0.290 331 V C 0.624 176.722 176.094 0.006 0.000 1.030 331 V CA 0.493 62.834 62.300 0.068 0.000 0.881 331 V CB 1.123 33.009 31.823 0.105 0.000 0.983 331 V HN 1.146 nan 8.190 nan 0.000 0.445 332 G N 3.389 112.216 108.800 0.045 0.000 2.325 332 G HA2 0.206 4.164 3.960 -0.003 0.000 0.295 332 G HA3 0.206 4.164 3.960 -0.003 0.000 0.295 332 G C -0.995 173.925 174.900 0.034 0.000 1.274 332 G CA -0.905 44.122 45.100 -0.121 0.000 0.857 332 G HN 0.700 nan 8.290 nan 0.000 0.499 333 N N 1.823 120.505 118.700 -0.031 0.000 2.374 333 N HA 0.137 4.875 4.740 -0.003 0.000 0.269 333 N C -0.306 175.271 175.510 0.112 0.000 1.310 333 N CA -0.614 52.492 53.050 0.093 0.000 0.877 333 N CB 1.171 39.698 38.487 0.066 0.000 1.096 333 N HN 0.169 nan 8.380 nan 0.000 0.484 334 P HA -0.193 nan 4.420 nan 0.000 0.220 334 P C 0.731 177.955 177.300 -0.127 0.000 1.144 334 P CA 1.430 64.492 63.100 -0.063 0.000 0.800 334 P CB -0.080 31.501 31.700 -0.199 0.000 0.772 335 F N -0.343 119.641 119.950 0.058 0.000 2.710 335 F HA 0.073 4.598 4.527 -0.003 0.000 0.298 335 F C 1.352 177.153 175.800 0.000 0.000 1.137 335 F CA 0.128 58.133 58.000 0.008 0.000 1.444 335 F CB -0.113 38.850 39.000 -0.061 0.000 1.111 335 F HN -0.129 nan 8.300 nan 0.000 0.580 336 D N 0.237 120.733 120.400 0.160 0.000 2.295 336 D HA 0.012 4.650 4.640 -0.003 0.000 0.248 336 D C 1.202 177.556 176.300 0.091 0.000 1.154 336 D CA 0.193 54.251 54.000 0.097 0.000 0.857 336 D CB 1.415 42.250 40.800 0.058 0.000 1.117 336 D HN 0.135 nan 8.370 nan 0.000 0.468 337 S N 4.041 119.794 115.700 0.089 0.000 2.440 337 S HA -0.185 4.283 4.470 -0.003 0.000 0.240 337 S C 1.486 176.127 174.600 0.068 0.000 1.014 337 S CA 0.699 58.953 58.200 0.091 0.000 0.980 337 S CB 0.056 63.303 63.200 0.079 0.000 0.775 337 S HN 0.423 nan 8.310 nan 0.000 0.499 338 K N 1.367 121.796 120.400 0.049 0.000 2.217 338 K HA 0.088 4.407 4.320 -0.003 0.000 0.202 338 K C 0.445 177.068 176.600 0.039 0.000 1.051 338 K CA 0.529 56.837 56.287 0.035 0.000 0.952 338 K CB -0.909 31.602 32.500 0.017 0.000 0.736 338 K HN 0.405 nan 8.250 nan 0.000 0.453 339 T N 2.399 116.982 114.554 0.048 0.000 2.829 339 T HA 0.016 4.365 4.350 -0.003 0.000 0.293 339 T C 1.106 175.844 174.700 0.064 0.000 0.970 339 T CA 0.356 62.488 62.100 0.054 0.000 1.168 339 T CB 0.699 69.605 68.868 0.063 0.000 0.911 339 T HN 0.175 nan 8.240 nan 0.000 0.535 340 E N 1.828 122.066 120.200 0.063 0.000 2.307 340 E HA 0.050 4.398 4.350 -0.003 0.000 0.195 340 E C 0.814 177.461 176.600 0.078 0.000 0.975 340 E CA 0.213 56.662 56.400 0.082 0.000 0.878 340 E CB 0.564 30.313 29.700 0.081 0.000 0.845 340 E HN 0.567 nan 8.360 nan 0.000 0.488 341 Q N 0.143 119.984 119.800 0.070 0.000 2.285 341 Q HA 0.420 4.758 4.340 -0.003 0.000 0.269 341 Q C -0.595 175.469 176.000 0.106 0.000 1.030 341 Q CA -0.593 55.249 55.803 0.065 0.000 0.788 341 Q CB 1.828 30.607 28.738 0.069 0.000 1.266 341 Q HN 0.131 nan 8.270 nan 0.000 0.438 342 G N 3.078 111.903 108.800 0.042 0.000 2.574 342 G HA2 0.605 4.564 3.960 -0.003 0.000 0.248 342 G HA3 0.605 4.564 3.960 -0.003 0.000 0.248 342 G C -2.534 172.263 174.900 -0.171 0.000 1.422 342 G CA -0.895 44.234 45.100 0.048 0.000 1.051 342 G HN 0.559 nan 8.290 nan 0.000 0.560 343 P HA 0.251 nan 4.420 nan 0.000 0.281 343 P C -0.928 176.152 177.300 -0.366 0.000 1.281 343 P CA -0.453 62.097 63.100 -0.916 0.000 0.811 343 P CB 1.160 32.023 31.700 -1.395 0.000 1.154 344 Q N -0.100 119.574 119.800 -0.210 0.000 2.368 344 Q HA 0.082 4.420 4.340 -0.003 0.000 0.237 344 Q C 1.378 177.245 176.000 -0.222 0.000 0.987 344 Q CA -0.469 55.259 55.803 -0.125 0.000 0.896 344 Q CB 0.444 29.195 28.738 0.021 0.000 1.241 344 Q HN 0.191 nan 8.270 nan 0.000 0.485 345 V N 0.744 120.440 119.914 -0.363 0.000 2.324 345 V HA -0.254 3.864 4.120 -0.003 0.000 0.250 345 V C 0.388 176.185 176.094 -0.496 0.000 1.060 345 V CA 2.835 64.826 62.300 -0.515 0.000 1.042 345 V CB -0.114 31.065 31.823 -1.073 0.000 0.650 345 V HN 1.004 nan 8.190 nan 0.000 0.450 346 D N -3.686 116.344 120.400 -0.618 0.000 2.768 346 D HA 0.115 4.753 4.640 -0.003 0.000 0.327 346 D C 0.657 176.314 176.300 -1.071 0.000 1.302 346 D CA -0.038 53.467 54.000 -0.824 0.000 0.897 346 D CB 0.605 41.081 40.800 -0.541 0.000 1.420 346 D HN -0.007 nan 8.370 nan 0.000 0.494 347 E N -0.720 118.807 120.200 -1.122 0.000 2.110 347 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 347 E C 1.178 177.675 176.600 -0.171 0.000 0.988 347 E CA 1.736 57.765 56.400 -0.619 0.000 0.804 347 E CB -0.055 29.481 29.700 -0.273 0.000 0.745 347 E HN 0.517 nan 8.360 nan 0.000 0.458 348 T N 0.594 115.041 114.554 -0.178 0.000 2.708 348 T HA -0.191 4.157 4.350 -0.003 0.000 0.266 348 T C 1.803 176.483 174.700 -0.033 0.000 1.037 348 T CA 1.448 63.504 62.100 -0.073 0.000 1.146 348 T CB -0.226 68.603 68.868 -0.065 0.000 0.865 348 T HN 0.091 nan 8.240 nan 0.000 0.435 349 Q N 0.157 119.909 119.800 -0.080 0.000 2.079 349 Q HA 0.022 4.360 4.340 -0.003 0.000 0.200 349 Q C 1.860 177.906 176.000 0.077 0.000 0.974 349 Q CA 1.204 57.012 55.803 0.009 0.000 0.840 349 Q CB -0.739 27.944 28.738 -0.092 0.000 0.898 349 Q HN 0.528 nan 8.270 nan 0.000 0.430 350 F N 0.901 120.776 119.950 -0.126 0.000 2.065 350 F HA -0.256 4.269 4.527 -0.003 0.000 0.298 350 F C 1.857 177.669 175.800 0.020 0.000 1.112 350 F CA 1.909 59.889 58.000 -0.033 0.000 1.212 350 F CB -0.167 38.820 39.000 -0.023 0.000 0.975 350 F HN 0.001 nan 8.300 nan 0.000 0.476 351 K N 0.151 120.550 120.400 -0.002 0.000 2.057 351 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 351 K C 2.280 178.829 176.600 -0.084 0.000 1.049 351 K CA 1.281 57.512 56.287 -0.093 0.000 0.931 351 K CB -0.226 32.275 32.500 0.002 0.000 0.714 351 K HN 0.127 nan 8.250 nan 0.000 0.440 352 K N 0.671 121.062 120.400 -0.016 0.000 2.057 352 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 352 K C 1.986 178.638 176.600 0.087 0.000 1.049 352 K CA 1.353 57.644 56.287 0.006 0.000 0.931 352 K CB -0.111 32.451 32.500 0.103 0.000 0.714 352 K HN 0.117 nan 8.250 nan 0.000 0.440 353 I N 1.140 121.787 120.570 0.129 0.000 2.179 353 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 353 I C 2.241 178.413 176.117 0.092 0.000 1.088 353 I CA 1.086 62.495 61.300 0.183 0.000 1.357 353 I CB -0.254 37.812 38.000 0.109 0.000 1.051 353 I HN 0.116 nan 8.210 nan 0.000 0.409 354 L N 0.511 121.690 121.223 -0.073 0.000 2.079 354 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 354 L C 2.659 179.503 176.870 -0.043 0.000 1.081 354 L CA 1.521 56.297 54.840 -0.106 0.000 0.752 354 L CB -1.110 40.793 42.059 -0.260 0.000 0.896 354 L HN 0.355 nan 8.230 nan 0.000 0.433 355 G N -1.104 107.649 108.800 -0.077 0.000 2.421 355 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.216 355 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.216 355 G C 1.358 176.192 174.900 -0.110 0.000 1.171 355 G CA 0.554 45.576 45.100 -0.129 0.000 0.775 355 G HN 0.287 nan 8.290 nan 0.000 0.543 356 Y N 0.530 120.835 120.300 0.007 0.000 2.181 356 Y HA -0.032 4.516 4.550 -0.003 0.000 0.288 356 Y C 2.803 178.720 175.900 0.028 0.000 1.146 356 Y CA 0.769 58.875 58.100 0.010 0.000 1.164 356 Y CB -0.116 38.358 38.460 0.023 0.000 0.982 356 Y HN 0.103 nan 8.280 nan 0.000 0.515 357 I N 0.040 120.758 120.570 0.247 0.000 2.208 357 I HA -0.375 3.793 4.170 -0.003 0.000 0.245 357 I C 2.177 178.444 176.117 0.249 0.000 1.097 357 I CA 1.865 63.353 61.300 0.313 0.000 1.363 357 I CB -0.423 37.717 38.000 0.233 0.000 1.051 357 I HN 0.287 nan 8.210 nan 0.000 0.413 358 N N 0.244 119.019 118.700 0.124 0.000 2.166 358 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 358 N C 1.673 177.212 175.510 0.049 0.000 1.019 358 N CA 1.852 54.949 53.050 0.078 0.000 0.856 358 N CB 0.000 38.502 38.487 0.024 0.000 0.993 358 N HN 0.194 nan 8.380 nan 0.000 0.426 359 T N -1.338 113.229 114.554 0.022 0.000 2.821 359 T HA -0.021 4.327 4.350 -0.003 0.000 0.267 359 T C 1.794 176.459 174.700 -0.058 0.000 1.046 359 T CA 1.206 63.301 62.100 -0.008 0.000 1.139 359 T CB -0.878 67.995 68.868 0.008 0.000 0.871 359 T HN 0.433 nan 8.240 nan 0.000 0.454 360 G N 1.796 110.511 108.800 -0.142 0.000 2.440 360 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.218 360 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.218 360 G C 1.621 176.356 174.900 -0.275 0.000 1.154 360 G CA 0.868 45.662 45.100 -0.511 0.000 0.767 360 G HN 0.428 nan 8.290 nan 0.000 0.552 361 K N -0.061 120.370 120.400 0.052 0.000 2.025 361 K HA -0.028 4.290 4.320 -0.003 0.000 0.207 361 K C 2.760 179.400 176.600 0.067 0.000 1.049 361 K CA 1.164 57.553 56.287 0.170 0.000 0.933 361 K CB -0.151 32.468 32.500 0.198 0.000 0.714 361 K HN 0.122 nan 8.250 nan 0.000 0.438 362 Q N 1.013 120.832 119.800 0.033 0.000 2.135 362 Q HA -0.202 4.137 4.340 -0.003 0.000 0.204 362 Q C 1.620 177.622 176.000 0.003 0.000 0.981 362 Q CA 1.558 57.371 55.803 0.016 0.000 0.856 362 Q CB -0.087 28.654 28.738 0.006 0.000 0.902 362 Q HN 0.494 nan 8.270 nan 0.000 0.425 363 E N -0.902 119.285 120.200 -0.022 0.000 2.482 363 E HA 0.056 4.404 4.350 -0.003 0.000 0.196 363 E C 0.757 177.348 176.600 -0.016 0.000 1.047 363 E CA 0.397 56.780 56.400 -0.027 0.000 0.869 363 E CB 0.168 29.836 29.700 -0.054 0.000 0.836 363 E HN 0.511 nan 8.360 nan 0.000 0.520 364 G N 0.986 109.787 108.800 0.003 0.000 2.134 364 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.209 364 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.209 364 G C 0.197 175.123 174.900 0.043 0.000 0.993 364 G CA -0.101 45.017 45.100 0.028 0.000 0.669 364 G HN 0.425 nan 8.290 nan 0.000 0.519 365 A N 0.204 123.037 122.820 0.021 0.000 2.366 365 A HA 0.641 4.960 4.320 -0.003 0.000 0.272 365 A C 0.669 178.427 177.584 0.290 0.000 1.135 365 A CA 0.260 52.338 52.037 0.068 0.000 0.804 365 A CB 0.449 19.318 19.000 -0.219 0.000 1.064 365 A HN 0.531 nan 8.150 nan 0.000 0.499 366 K N 2.976 123.541 120.400 0.275 0.000 2.294 366 K HA 0.162 4.481 4.320 -0.003 0.000 0.288 366 K C -0.505 176.241 176.600 0.243 0.000 1.072 366 K CA -0.357 56.072 56.287 0.235 0.000 0.960 366 K CB -0.146 32.450 32.500 0.161 0.000 1.043 366 K HN 0.605 nan 8.250 nan 0.000 0.455 367 L N 6.303 127.620 121.223 0.157 0.000 2.530 367 L HA 0.028 4.366 4.340 -0.003 0.000 0.273 367 L C 0.380 177.179 176.870 -0.118 0.000 1.141 367 L CA 0.604 55.334 54.840 -0.183 0.000 0.905 367 L CB 0.375 42.323 42.059 -0.184 0.000 1.202 367 L HN 0.763 nan 8.230 nan 0.000 0.473 368 L N 4.852 125.987 121.223 -0.147 0.000 2.354 368 L HA 0.186 4.524 4.340 -0.003 0.000 0.212 368 L C 0.607 177.425 176.870 -0.086 0.000 1.091 368 L CA 0.342 55.138 54.840 -0.074 0.000 0.828 368 L CB -0.108 41.930 42.059 -0.035 0.000 0.973 368 L HN 0.850 nan 8.230 nan 0.000 0.461 369 C N -3.267 115.956 119.300 -0.129 0.000 3.275 369 C HA 0.708 5.166 4.460 -0.003 0.000 0.340 369 C C 0.741 175.663 174.990 -0.112 0.000 1.366 369 C CA -0.585 58.375 59.018 -0.096 0.000 1.227 369 C CB 0.818 28.519 27.740 -0.066 0.000 1.512 369 C HN 0.625 nan 8.230 nan 0.000 0.461 370 G N 0.777 109.535 108.800 -0.070 0.000 2.582 370 G HA2 0.338 4.296 3.960 -0.003 0.000 0.288 370 G HA3 0.338 4.296 3.960 -0.003 0.000 0.288 370 G C 1.366 176.226 174.900 -0.068 0.000 1.247 370 G CA 2.358 47.430 45.100 -0.047 0.000 0.972 370 G HN 3.370 nan 8.290 nan 0.000 0.557 371 G N -2.201 106.569 108.800 -0.051 0.000 2.179 371 G HA2 0.457 4.416 3.960 -0.003 0.000 0.220 371 G HA3 0.457 4.416 3.960 -0.003 0.000 0.220 371 G C 1.358 176.260 174.900 0.004 0.000 0.990 371 G CA 0.917 45.990 45.100 -0.045 0.000 0.646 371 G HN 2.590 nan 8.290 nan 0.000 0.517 372 G N -1.032 107.779 108.800 0.018 0.000 2.827 372 G HA2 0.679 4.637 3.960 -0.003 0.000 0.296 372 G HA3 0.679 4.637 3.960 -0.003 0.000 0.296 372 G C -0.333 174.607 174.900 0.067 0.000 1.362 372 G CA -0.746 44.371 45.100 0.029 0.000 0.809 372 G HN 0.626 nan 8.290 nan 0.000 0.522 373 I N 1.044 121.673 120.570 0.098 0.000 2.634 373 I HA 0.296 4.464 4.170 -0.003 0.000 0.284 373 I C 1.387 177.604 176.117 0.166 0.000 1.124 373 I CA -0.025 61.399 61.300 0.206 0.000 1.417 373 I CB 1.693 39.854 38.000 0.269 0.000 1.396 373 I HN 0.555 nan 8.210 nan 0.000 0.571 374 A N 4.808 127.755 122.820 0.211 0.000 2.303 374 A HA 0.685 5.003 4.320 -0.003 0.000 0.217 374 A C 0.683 178.300 177.584 0.055 0.000 1.205 374 A CA 0.475 52.589 52.037 0.128 0.000 0.875 374 A CB 0.166 19.259 19.000 0.155 0.000 0.910 374 A HN 0.810 nan 8.150 nan 0.000 0.501 375 A N 0.012 122.884 122.820 0.086 0.000 2.594 375 A HA 0.513 4.831 4.320 -0.003 0.000 0.296 375 A C -0.612 176.986 177.584 0.022 0.000 1.061 375 A CA 0.011 52.032 52.037 -0.027 0.000 0.689 375 A CB 0.453 19.314 19.000 -0.232 0.000 1.280 375 A HN 0.200 nan 8.150 nan 0.000 0.406 376 D N 0.029 120.417 120.400 -0.020 0.000 2.324 376 D HA 0.243 4.881 4.640 -0.003 0.000 0.235 376 D C 0.425 176.698 176.300 -0.045 0.000 1.095 376 D CA 0.342 54.337 54.000 -0.008 0.000 0.871 376 D CB 0.101 40.895 40.800 -0.010 0.000 0.906 376 D HN 0.505 nan 8.370 nan 0.000 0.522 377 R N -0.229 120.229 120.500 -0.070 0.000 2.584 377 R HA 0.513 4.851 4.340 -0.003 0.000 0.276 377 R C -0.097 176.156 176.300 -0.078 0.000 1.046 377 R CA 0.039 56.073 56.100 -0.109 0.000 0.906 377 R CB 1.344 31.587 30.300 -0.096 0.000 1.215 377 R HN 0.131 nan 8.270 nan 0.000 0.449 378 G N 2.034 110.649 108.800 -0.308 0.000 2.728 378 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.294 378 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.294 378 G C -1.073 173.296 174.900 -0.884 0.000 1.342 378 G CA -0.160 44.648 45.100 -0.488 0.000 0.866 378 G HN 0.563 nan 8.290 nan 0.000 0.534 379 Y N -0.151 119.796 120.300 -0.588 0.000 2.783 379 Y HA 0.535 5.083 4.550 -0.003 0.000 0.382 379 Y C 0.564 176.142 175.900 -0.537 0.000 1.076 379 Y CA -0.691 56.864 58.100 -0.909 0.000 1.530 379 Y CB 0.036 38.083 38.460 -0.688 0.000 1.546 379 Y HN 0.336 nan 8.280 nan 0.000 0.537 380 F N 1.654 121.557 119.950 -0.078 0.000 2.420 380 F HA 0.455 4.980 4.527 -0.003 0.000 0.352 380 F C 0.246 176.220 175.800 0.290 0.000 1.108 380 F CA -0.822 57.239 58.000 0.102 0.000 1.162 380 F CB 0.586 39.593 39.000 0.013 0.000 1.118 380 F HN 0.038 nan 8.300 nan 0.000 0.510 381 I N 2.732 123.531 120.570 0.381 0.000 2.569 381 I HA 0.256 4.424 4.170 -0.003 0.000 0.296 381 I C -0.438 175.797 176.117 0.198 0.000 1.028 381 I CA -1.070 60.404 61.300 0.290 0.000 1.082 381 I CB 2.017 40.149 38.000 0.219 0.000 1.264 381 I HN 0.511 nan 8.210 nan 0.000 0.429 382 Q N 5.490 125.376 119.800 0.142 0.000 2.364 382 Q HA 0.192 4.530 4.340 -0.003 0.000 0.267 382 Q C -2.315 173.742 176.000 0.094 0.000 0.999 382 Q CA -1.556 54.302 55.803 0.091 0.000 0.886 382 Q CB 0.168 28.936 28.738 0.050 0.000 1.243 382 Q HN 0.240 nan 8.270 nan 0.000 0.415 383 P HA -0.023 nan 4.420 nan 0.000 0.264 383 P C -1.105 176.264 177.300 0.116 0.000 1.229 383 P CA 0.482 63.623 63.100 0.068 0.000 0.780 383 P CB 0.512 32.047 31.700 -0.275 0.000 0.808 384 T N 2.906 117.604 114.554 0.240 0.000 2.859 384 T HA 0.500 4.848 4.350 -0.003 0.000 0.281 384 T C -0.194 174.572 174.700 0.110 0.000 1.005 384 T CA -0.441 61.705 62.100 0.075 0.000 1.025 384 T CB 1.028 69.898 68.868 0.004 0.000 0.977 384 T HN -0.050 nan 8.240 nan 0.000 0.458 385 V N 3.248 123.124 119.914 -0.062 0.000 2.577 385 V HA 0.524 4.642 4.120 -0.003 0.000 0.303 385 V C -1.138 174.859 176.094 -0.162 0.000 1.042 385 V CA -0.912 61.386 62.300 -0.002 0.000 0.872 385 V CB 1.479 33.339 31.823 0.062 0.000 0.998 385 V HN 0.833 nan 8.190 nan 0.000 0.423 386 F N 2.104 122.088 119.950 0.056 0.000 2.469 386 F HA 0.810 5.335 4.527 -0.003 0.000 0.332 386 F C 0.853 176.689 175.800 0.060 0.000 1.103 386 F CA -0.281 57.749 58.000 0.049 0.000 0.979 386 F CB 2.274 41.295 39.000 0.034 0.000 1.137 386 F HN 0.610 nan 8.300 nan 0.000 0.463 387 G N 0.559 109.522 108.800 0.272 0.000 2.568 387 G HA2 0.382 4.340 3.960 -0.003 0.000 0.313 387 G HA3 0.382 4.340 3.960 -0.003 0.000 0.313 387 G C -0.642 174.404 174.900 0.243 0.000 1.227 387 G CA -0.650 44.593 45.100 0.239 0.000 0.979 387 G HN 0.704 nan 8.290 nan 0.000 0.486 388 D N -1.134 119.433 120.400 0.278 0.000 2.837 388 D HA -0.167 4.471 4.640 -0.003 0.000 0.230 388 D C 0.719 177.067 176.300 0.080 0.000 1.152 388 D CA 0.716 54.805 54.000 0.148 0.000 0.736 388 D CB -1.136 39.737 40.800 0.121 0.000 1.084 388 D HN 0.218 nan 8.370 nan 0.000 0.429 389 V N 0.758 120.714 119.914 0.070 0.000 2.715 389 V HA 0.020 4.138 4.120 -0.003 0.000 0.299 389 V C 0.926 177.008 176.094 -0.020 0.000 1.054 389 V CA 0.247 62.550 62.300 0.004 0.000 1.077 389 V CB 1.601 33.407 31.823 -0.029 0.000 0.972 389 V HN 0.043 nan 8.190 nan 0.000 0.484 390 Q N 1.852 121.639 119.800 -0.021 0.000 2.248 390 Q HA 0.330 4.669 4.340 -0.003 0.000 0.263 390 Q C 0.491 176.491 176.000 -0.001 0.000 1.007 390 Q CA -0.767 55.035 55.803 -0.003 0.000 0.877 390 Q CB 1.434 30.176 28.738 0.006 0.000 1.315 390 Q HN 0.664 nan 8.270 nan 0.000 0.454 391 D N 1.225 121.645 120.400 0.034 0.000 2.123 391 D HA -0.134 4.504 4.640 -0.003 0.000 0.196 391 D C 1.568 177.890 176.300 0.036 0.000 0.992 391 D CA 1.783 55.816 54.000 0.055 0.000 0.833 391 D CB -0.155 40.702 40.800 0.094 0.000 0.954 391 D HN 0.840 nan 8.370 nan 0.000 0.455 392 G N 0.129 108.944 108.800 0.026 0.000 2.509 392 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.218 392 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.218 392 G C 0.823 175.728 174.900 0.009 0.000 1.124 392 G CA -0.008 45.103 45.100 0.019 0.000 0.776 392 G HN 0.189 nan 8.290 nan 0.000 0.547 393 M N 0.708 120.305 119.600 -0.005 0.000 2.252 393 M HA 0.096 4.574 4.480 -0.003 0.000 0.333 393 M C 1.839 178.132 176.300 -0.012 0.000 1.111 393 M CA -0.012 55.274 55.300 -0.023 0.000 1.140 393 M CB 0.779 33.343 32.600 -0.059 0.000 1.538 393 M HN -0.066 nan 8.290 nan 0.000 0.448 394 T N 2.510 117.063 114.554 -0.001 0.000 2.746 394 T HA -0.114 4.235 4.350 -0.003 0.000 0.267 394 T C 1.521 176.237 174.700 0.026 0.000 1.039 394 T CA 1.676 63.803 62.100 0.045 0.000 1.142 394 T CB -0.429 68.492 68.868 0.087 0.000 0.866 394 T HN 0.765 nan 8.240 nan 0.000 0.444 395 I N -0.442 120.104 120.570 -0.040 0.000 3.176 395 I HA 0.216 4.384 4.170 -0.003 0.000 0.275 395 I C 2.110 178.164 176.117 -0.104 0.000 1.298 395 I CA 0.751 61.986 61.300 -0.108 0.000 1.445 395 I CB -0.348 37.520 38.000 -0.218 0.000 1.075 395 I HN 0.077 nan 8.210 nan 0.000 0.482 396 A N 0.942 123.723 122.820 -0.065 0.000 2.348 396 A HA 0.258 4.576 4.320 -0.003 0.000 0.224 396 A C 1.996 179.588 177.584 0.012 0.000 1.227 396 A CA -0.078 51.932 52.037 -0.044 0.000 0.885 396 A CB -0.000 18.971 19.000 -0.048 0.000 0.933 396 A HN 0.431 nan 8.150 nan 0.000 0.506 397 K N -0.374 120.043 120.400 0.027 0.000 2.462 397 K HA 0.179 4.497 4.320 -0.003 0.000 0.201 397 K C -0.217 176.460 176.600 0.127 0.000 1.268 397 K CA 0.147 56.484 56.287 0.084 0.000 0.933 397 K CB 0.811 33.354 32.500 0.072 0.000 1.162 397 K HN 0.374 nan 8.250 nan 0.000 0.527 398 E N 2.125 122.361 120.200 0.060 0.000 2.231 398 E HA 0.091 4.440 4.350 -0.003 0.000 0.277 398 E C -0.996 175.526 176.600 -0.131 0.000 0.999 398 E CA -0.350 56.080 56.400 0.050 0.000 0.827 398 E CB 1.714 31.478 29.700 0.106 0.000 1.101 398 E HN 0.067 nan 8.360 nan 0.000 0.393 399 E N 3.447 123.601 120.200 -0.076 0.000 2.159 399 E HA -0.012 4.337 4.350 -0.003 0.000 0.272 399 E C 0.330 176.778 176.600 -0.252 0.000 1.138 399 E CA 0.008 56.317 56.400 -0.151 0.000 0.915 399 E CB 0.282 29.898 29.700 -0.140 0.000 1.028 399 E HN 0.543 nan 8.360 nan 0.000 0.423 400 I N 4.421 124.800 120.570 -0.319 0.000 2.406 400 I HA -0.100 4.068 4.170 -0.003 0.000 0.249 400 I C 0.542 176.713 176.117 0.090 0.000 1.122 400 I CA 0.087 61.172 61.300 -0.358 0.000 1.431 400 I CB -0.022 37.791 38.000 -0.311 0.000 1.087 400 I HN 0.677 nan 8.210 nan 0.000 0.424 401 F N 1.726 121.620 119.950 -0.094 0.000 3.074 401 F HA -0.191 4.334 4.527 -0.003 0.000 0.287 401 F C 0.497 176.315 175.800 0.031 0.000 0.932 401 F CA 0.661 58.656 58.000 -0.008 0.000 0.995 401 F CB -1.352 37.689 39.000 0.069 0.000 0.966 401 F HN 0.165 nan 8.300 nan 0.000 0.721 402 G N -0.615 108.185 108.800 -0.001 0.000 2.721 402 G HA2 0.626 4.584 3.960 -0.003 0.000 0.296 402 G HA3 0.626 4.584 3.960 -0.003 0.000 0.296 402 G C -2.994 171.862 174.900 -0.073 0.000 1.383 402 G CA -0.658 44.437 45.100 -0.008 0.000 0.788 402 G HN -0.142 nan 8.290 nan 0.000 0.500 403 P HA 0.265 nan 4.420 nan 0.000 0.226 403 P C -0.613 176.711 177.300 0.039 0.000 1.783 403 P CA -0.024 63.109 63.100 0.055 0.000 0.980 403 P CB 0.191 32.083 31.700 0.320 0.000 1.967 404 V N 3.107 122.942 119.914 -0.131 0.000 2.409 404 V HA 0.342 4.460 4.120 -0.003 0.000 0.290 404 V C 0.289 176.305 176.094 -0.130 0.000 1.017 404 V CA -0.646 61.646 62.300 -0.014 0.000 0.841 404 V CB 2.015 33.907 31.823 0.116 0.000 1.003 404 V HN 0.305 nan 8.190 nan 0.000 0.426 405 M N 4.179 123.722 119.600 -0.095 0.000 2.209 405 M HA 0.557 5.035 4.480 -0.003 0.000 0.355 405 M C -0.792 175.550 176.300 0.070 0.000 1.171 405 M CA -0.402 54.836 55.300 -0.103 0.000 1.069 405 M CB 1.348 33.897 32.600 -0.085 0.000 1.622 405 M HN 0.618 nan 8.290 nan 0.000 0.459 406 Q N 5.147 124.954 119.800 0.012 0.000 2.325 406 Q HA 0.563 4.901 4.340 -0.003 0.000 0.262 406 Q C -1.219 174.783 176.000 0.004 0.000 0.968 406 Q CA 0.117 55.938 55.803 0.030 0.000 0.877 406 Q CB 1.644 30.352 28.738 -0.051 0.000 1.253 406 Q HN 0.712 nan 8.270 nan 0.000 0.448 407 I N 4.297 124.907 120.570 0.066 0.000 2.382 407 I HA 0.313 4.481 4.170 -0.003 0.000 0.285 407 I C -1.007 175.179 176.117 0.115 0.000 1.007 407 I CA -0.762 60.591 61.300 0.088 0.000 1.142 407 I CB 0.802 38.894 38.000 0.153 0.000 1.289 407 I HN 0.323 nan 8.210 nan 0.000 0.453 408 L N 6.603 127.811 121.223 -0.026 0.000 2.334 408 L HA 0.527 4.865 4.340 -0.003 0.000 0.270 408 L C -0.023 176.929 176.870 0.137 0.000 1.018 408 L CA -0.424 54.388 54.840 -0.047 0.000 0.811 408 L CB 1.240 43.058 42.059 -0.400 0.000 1.271 408 L HN 0.441 nan 8.230 nan 0.000 0.443 409 K N 1.771 122.202 120.400 0.052 0.000 2.221 409 K HA 0.680 4.998 4.320 -0.003 0.000 0.258 409 K C -1.484 175.220 176.600 0.174 0.000 0.944 409 K CA -0.463 55.800 56.287 -0.040 0.000 0.823 409 K CB 1.369 33.522 32.500 -0.578 0.000 1.113 409 K HN 0.501 nan 8.250 nan 0.000 0.431 410 F N 1.234 121.224 119.950 0.066 0.000 2.664 410 F HA 0.486 5.011 4.527 -0.003 0.000 0.317 410 F C 0.173 175.996 175.800 0.039 0.000 1.108 410 F CA -0.926 57.123 58.000 0.082 0.000 0.957 410 F CB 1.601 40.692 39.000 0.153 0.000 1.365 410 F HN 0.567 nan 8.300 nan 0.000 0.475 411 K N -0.028 120.488 120.400 0.194 0.000 2.313 411 K HA 0.225 4.543 4.320 -0.003 0.000 0.215 411 K C 0.322 177.021 176.600 0.164 0.000 1.109 411 K CA 0.907 57.222 56.287 0.048 0.000 0.895 411 K CB 0.192 32.718 32.500 0.044 0.000 1.234 411 K HN 0.907 nan 8.250 nan 0.000 0.463 412 T N -1.606 113.097 114.554 0.248 0.000 2.912 412 T HA 0.241 4.589 4.350 -0.003 0.000 0.280 412 T C 1.252 176.105 174.700 0.254 0.000 0.989 412 T CA -0.775 61.443 62.100 0.197 0.000 0.995 412 T CB 1.325 70.249 68.868 0.094 0.000 1.077 412 T HN 0.238 nan 8.240 nan 0.000 0.531 413 I N 0.228 120.877 120.570 0.132 0.000 2.406 413 I HA -0.046 4.122 4.170 -0.003 0.000 0.249 413 I C 2.158 178.302 176.117 0.046 0.000 1.122 413 I CA 1.228 62.567 61.300 0.064 0.000 1.431 413 I CB -0.070 37.896 38.000 -0.055 0.000 1.087 413 I HN 0.731 nan 8.210 nan 0.000 0.424 414 E N 0.824 121.055 120.200 0.052 0.000 2.051 414 E HA -0.303 4.045 4.350 -0.003 0.000 0.192 414 E C 1.929 178.541 176.600 0.019 0.000 0.991 414 E CA 1.602 58.052 56.400 0.083 0.000 0.799 414 E CB -0.324 29.414 29.700 0.063 0.000 0.748 414 E HN 0.521 nan 8.360 nan 0.000 0.449 415 E N 0.511 120.718 120.200 0.013 0.000 2.038 415 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 415 E C 2.102 178.620 176.600 -0.137 0.000 1.000 415 E CA 1.432 57.825 56.400 -0.011 0.000 0.803 415 E CB -0.134 29.607 29.700 0.068 0.000 0.750 415 E HN 0.172 nan 8.360 nan 0.000 0.448 416 V N 0.374 120.108 119.914 -0.300 0.000 2.594 416 V HA -0.179 3.939 4.120 -0.003 0.000 0.253 416 V C 2.280 178.057 176.094 -0.528 0.000 1.069 416 V CA 1.311 63.198 62.300 -0.689 0.000 1.082 416 V CB 0.076 31.066 31.823 -1.388 0.000 0.680 416 V HN 0.237 nan 8.190 nan 0.000 0.469 417 V N 0.560 120.307 119.914 -0.278 0.000 2.295 417 V HA -0.139 3.979 4.120 -0.003 0.000 0.246 417 V C 2.658 178.644 176.094 -0.180 0.000 1.049 417 V CA 2.190 64.373 62.300 -0.195 0.000 1.024 417 V CB -1.322 30.455 31.823 -0.077 0.000 0.648 417 V HN 0.621 nan 8.190 nan 0.000 0.447 418 G N -0.238 108.482 108.800 -0.133 0.000 2.402 418 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.216 418 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.216 418 G C 1.719 176.559 174.900 -0.100 0.000 1.162 418 G CA 0.471 45.516 45.100 -0.091 0.000 0.777 418 G HN 0.419 nan 8.290 nan 0.000 0.539 419 R N 0.555 120.965 120.500 -0.150 0.000 2.075 419 R HA 0.071 4.409 4.340 -0.003 0.000 0.232 419 R C 2.961 179.181 176.300 -0.132 0.000 1.126 419 R CA 1.086 57.126 56.100 -0.100 0.000 0.963 419 R CB -0.476 29.783 30.300 -0.068 0.000 0.858 419 R HN 0.343 nan 8.270 nan 0.000 0.435 420 A N 1.771 124.368 122.820 -0.371 0.000 1.969 420 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 420 A C 1.656 179.186 177.584 -0.090 0.000 1.169 420 A CA 1.266 53.133 52.037 -0.283 0.000 0.635 420 A CB -0.252 18.495 19.000 -0.421 0.000 0.810 420 A HN 0.229 nan 8.150 nan 0.000 0.445 421 N N 0.128 118.767 118.700 -0.102 0.000 2.463 421 N HA -0.048 4.690 4.740 -0.003 0.000 0.181 421 N C 0.308 175.809 175.510 -0.015 0.000 1.078 421 N CA 0.303 53.320 53.050 -0.055 0.000 0.902 421 N CB -0.367 38.076 38.487 -0.072 0.000 0.970 421 N HN 0.373 nan 8.380 nan 0.000 0.451 422 N N 1.087 119.785 118.700 -0.004 0.000 3.050 422 N HA 0.031 4.769 4.740 -0.003 0.000 0.289 422 N C -1.270 174.266 175.510 0.044 0.000 1.209 422 N CA 0.106 53.166 53.050 0.017 0.000 1.154 422 N CB -0.242 38.258 38.487 0.021 0.000 1.444 422 N HN -0.076 nan 8.380 nan 0.000 0.529 423 S N -0.321 115.404 115.700 0.042 0.000 2.550 423 S HA 0.309 4.777 4.470 -0.003 0.000 0.270 423 S C 0.868 175.479 174.600 0.018 0.000 1.145 423 S CA -0.468 57.770 58.200 0.063 0.000 0.852 423 S CB 0.495 63.776 63.200 0.136 0.000 1.119 423 S HN 0.384 nan 8.310 nan 0.000 0.465 424 T N 0.525 115.043 114.554 -0.060 0.000 3.100 424 T HA 0.280 4.629 4.350 -0.003 0.000 0.253 424 T C 0.505 175.110 174.700 -0.159 0.000 1.118 424 T CA 0.432 62.442 62.100 -0.150 0.000 1.058 424 T CB -0.485 68.229 68.868 -0.257 0.000 0.953 424 T HN 0.547 nan 8.240 nan 0.000 0.515 425 Y N 0.519 120.837 120.300 0.030 0.000 2.480 425 Y HA 0.589 5.137 4.550 -0.003 0.000 0.323 425 Y C 1.366 177.281 175.900 0.026 0.000 1.267 425 Y CA -0.681 57.439 58.100 0.033 0.000 1.336 425 Y CB 1.526 40.011 38.460 0.042 0.000 1.361 425 Y HN 0.115 nan 8.280 nan 0.000 0.518 426 G N 0.439 109.369 108.800 0.217 0.000 4.890 426 G HA2 0.024 3.982 3.960 -0.003 0.000 0.225 426 G HA3 0.024 3.982 3.960 -0.003 0.000 0.225 426 G C -0.242 174.651 174.900 -0.011 0.000 2.100 426 G CA -0.351 44.789 45.100 0.066 0.000 0.773 426 G HN 0.504 nan 8.290 nan 0.000 0.279 427 L N 0.561 121.785 121.223 0.001 0.000 2.095 427 L HA 0.756 5.094 4.340 -0.003 0.000 0.204 427 L C 1.160 177.913 176.870 -0.195 0.000 1.080 427 L CA 2.359 57.141 54.840 -0.097 0.000 0.759 427 L CB -0.035 42.018 42.059 -0.010 0.000 0.914 427 L HN 0.590 nan 8.230 nan 0.000 0.439 428 A N -1.994 120.772 122.820 -0.091 0.000 2.583 428 A HA 0.913 5.232 4.320 -0.003 0.000 0.289 428 A C -1.380 176.162 177.584 -0.071 0.000 1.151 428 A CA -0.111 51.830 52.037 -0.161 0.000 0.695 428 A CB 0.962 19.959 19.000 -0.005 0.000 1.290 428 A HN 0.514 nan 8.150 nan 0.000 0.419 429 A N -1.327 121.431 122.820 -0.104 0.000 2.586 429 A HA 0.974 5.292 4.320 -0.003 0.000 0.291 429 A C -0.760 176.892 177.584 0.112 0.000 1.062 429 A CA 0.111 52.175 52.037 0.045 0.000 0.666 429 A CB 0.532 19.492 19.000 -0.066 0.000 1.281 429 A HN 2.676 nan 8.150 nan 0.000 0.421 430 A N -0.234 122.749 122.820 0.272 0.000 2.549 430 A HA 0.778 5.096 4.320 -0.003 0.000 0.297 430 A C -1.554 176.197 177.584 0.279 0.000 1.061 430 A CA -0.459 51.779 52.037 0.334 0.000 0.690 430 A CB 1.585 21.002 19.000 0.694 0.000 1.287 430 A HN 1.796 nan 8.150 nan 0.000 0.402 431 V N 1.287 121.293 119.914 0.155 0.000 2.577 431 V HA 0.542 4.660 4.120 -0.003 0.000 0.303 431 V C -1.540 174.573 176.094 0.032 0.000 1.042 431 V CA -0.217 62.172 62.300 0.148 0.000 0.872 431 V CB 1.390 33.259 31.823 0.077 0.000 0.998 431 V HN 0.718 nan 8.190 nan 0.000 0.423 432 F N 3.017 123.080 119.950 0.187 0.000 2.382 432 F HA 0.742 5.268 4.527 -0.003 0.000 0.361 432 F C 0.350 176.256 175.800 0.176 0.000 1.109 432 F CA -0.135 57.984 58.000 0.200 0.000 1.031 432 F CB 1.993 41.117 39.000 0.206 0.000 1.234 432 F HN 0.520 nan 8.300 nan 0.000 0.445 433 T N 1.805 116.505 114.554 0.243 0.000 2.786 433 T HA 0.315 4.663 4.350 -0.003 0.000 0.316 433 T C 0.107 174.892 174.700 0.141 0.000 1.503 433 T CA -0.639 61.575 62.100 0.189 0.000 1.019 433 T CB 1.643 70.599 68.868 0.148 0.000 1.415 433 T HN 0.614 nan 8.240 nan 0.000 0.496 434 K N 0.425 120.895 120.400 0.116 0.000 2.360 434 K HA 0.202 4.520 4.320 -0.003 0.000 0.196 434 K C -0.352 176.284 176.600 0.061 0.000 1.049 434 K CA -0.148 56.189 56.287 0.084 0.000 1.049 434 K CB 0.339 32.886 32.500 0.079 0.000 0.881 434 K HN 0.468 nan 8.250 nan 0.000 0.542 435 D N 1.101 121.540 120.400 0.064 0.000 2.312 435 D HA 0.017 4.655 4.640 -0.003 0.000 0.252 435 D C 0.824 177.152 176.300 0.047 0.000 1.150 435 D CA -0.208 53.821 54.000 0.048 0.000 0.870 435 D CB 1.150 41.977 40.800 0.044 0.000 1.153 435 D HN -0.147 nan 8.370 nan 0.000 0.457 436 L N 4.073 125.318 121.223 0.037 0.000 1.989 436 L HA -0.133 4.205 4.340 -0.003 0.000 0.211 436 L C 1.345 178.242 176.870 0.045 0.000 1.071 436 L CA 1.909 56.770 54.840 0.036 0.000 0.749 436 L CB -0.390 41.686 42.059 0.028 0.000 0.890 436 L HN 0.476 nan 8.230 nan 0.000 0.431 437 D N -0.313 120.111 120.400 0.041 0.000 2.149 437 D HA -0.186 4.452 4.640 -0.003 0.000 0.198 437 D C 2.212 178.558 176.300 0.077 0.000 0.990 437 D CA 1.370 55.401 54.000 0.051 0.000 0.839 437 D CB -0.025 40.791 40.800 0.027 0.000 0.948 437 D HN 0.405 nan 8.370 nan 0.000 0.460 438 K N 0.336 120.770 120.400 0.057 0.000 2.103 438 K HA 0.027 4.345 4.320 -0.003 0.000 0.204 438 K C 2.115 178.790 176.600 0.124 0.000 1.052 438 K CA 0.952 57.285 56.287 0.077 0.000 0.945 438 K CB -0.025 32.508 32.500 0.056 0.000 0.722 438 K HN 0.014 nan 8.250 nan 0.000 0.443 439 A N 2.200 125.073 122.820 0.088 0.000 1.865 439 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 439 A C 1.834 179.457 177.584 0.066 0.000 1.191 439 A CA 1.831 53.909 52.037 0.069 0.000 0.623 439 A CB -0.565 18.462 19.000 0.046 0.000 0.826 439 A HN 0.221 nan 8.150 nan 0.000 0.444 440 N N -1.554 117.189 118.700 0.070 0.000 2.188 440 N HA -0.154 4.584 4.740 -0.003 0.000 0.184 440 N C 1.581 177.136 175.510 0.074 0.000 1.018 440 N CA 1.651 54.735 53.050 0.056 0.000 0.858 440 N CB -0.654 37.864 38.487 0.053 0.000 0.989 440 N HN 0.707 nan 8.380 nan 0.000 0.426 441 Y N 1.480 121.774 120.300 -0.009 0.000 2.145 441 Y HA -0.097 4.452 4.550 -0.003 0.000 0.286 441 Y C 2.122 178.005 175.900 -0.029 0.000 1.145 441 Y CA 1.471 59.562 58.100 -0.014 0.000 1.148 441 Y CB -0.310 38.147 38.460 -0.006 0.000 0.981 441 Y HN -0.043 nan 8.280 nan 0.000 0.507 442 L N -0.266 121.054 121.223 0.163 0.000 2.072 442 L HA -0.157 4.181 4.340 -0.003 0.000 0.205 442 L C 2.734 179.561 176.870 -0.073 0.000 1.079 442 L CA 1.318 56.176 54.840 0.031 0.000 0.752 442 L CB -0.831 41.292 42.059 0.107 0.000 0.906 442 L HN 0.352 nan 8.230 nan 0.000 0.436 443 S N -0.830 114.844 115.700 -0.045 0.000 2.442 443 S HA -0.281 4.187 4.470 -0.003 0.000 0.236 443 S C 1.864 176.395 174.600 -0.116 0.000 1.007 443 S CA 1.380 59.531 58.200 -0.081 0.000 0.965 443 S CB -0.290 62.876 63.200 -0.056 0.000 0.773 443 S HN 0.534 nan 8.310 nan 0.000 0.504 444 Q N 0.753 120.480 119.800 -0.122 0.000 2.204 444 Q HA 0.233 4.571 4.340 -0.003 0.000 0.198 444 Q C 2.223 178.118 176.000 -0.176 0.000 0.946 444 Q CA 0.753 56.476 55.803 -0.133 0.000 0.859 444 Q CB -0.381 28.285 28.738 -0.119 0.000 0.946 444 Q HN 0.656 nan 8.270 nan 0.000 0.474 445 A N 1.018 123.683 122.820 -0.259 0.000 1.929 445 A HA 0.050 4.368 4.320 -0.003 0.000 0.216 445 A C 1.005 178.467 177.584 -0.203 0.000 1.176 445 A CA 0.294 52.163 52.037 -0.280 0.000 0.628 445 A CB -0.475 18.254 19.000 -0.453 0.000 0.816 445 A HN 0.375 nan 8.150 nan 0.000 0.444 446 L N 0.971 122.075 121.223 -0.198 0.000 2.477 446 L HA 0.023 4.361 4.340 -0.003 0.000 0.272 446 L C 0.219 176.931 176.870 -0.263 0.000 1.157 446 L CA -0.118 54.601 54.840 -0.202 0.000 0.889 446 L CB 0.375 42.321 42.059 -0.190 0.000 1.158 446 L HN 0.410 nan 8.230 nan 0.000 0.473 447 Q N 3.683 123.339 119.800 -0.240 0.000 3.254 447 Q HA 0.401 4.739 4.340 -0.003 0.000 0.315 447 Q C -0.198 175.414 176.000 -0.646 0.000 1.405 447 Q CA -0.296 55.320 55.803 -0.311 0.000 0.966 447 Q CB 0.441 29.159 28.738 -0.034 0.000 1.706 447 Q HN 0.697 nan 8.270 nan 0.000 0.525 448 A N -0.700 121.544 122.820 -0.959 0.000 2.454 448 A HA 0.686 5.005 4.320 -0.003 0.000 0.302 448 A C 1.004 177.975 177.584 -1.022 0.000 1.079 448 A CA -0.424 51.110 52.037 -0.839 0.000 0.731 448 A CB 1.237 19.982 19.000 -0.426 0.000 1.299 448 A HN 0.483 nan 8.150 nan 0.000 0.413 449 G N -0.026 108.438 108.800 -0.559 0.000 2.422 449 G HA2 0.240 4.198 3.960 -0.003 0.000 0.218 449 G HA3 0.240 4.198 3.960 -0.003 0.000 0.218 449 G C 0.503 175.177 174.900 -0.377 0.000 1.146 449 G CA 1.693 46.619 45.100 -0.289 0.000 0.769 449 G HN 0.824 nan 8.290 nan 0.000 0.547 450 T N -0.434 113.822 114.554 -0.497 0.000 2.928 450 T HA 0.496 4.844 4.350 -0.003 0.000 0.296 450 T C -1.216 173.039 174.700 -0.741 0.000 1.000 450 T CA -0.404 61.314 62.100 -0.637 0.000 0.989 450 T CB 2.729 71.121 68.868 -0.793 0.000 1.005 450 T HN -0.102 nan 8.240 nan 0.000 0.442 451 V N 4.055 123.599 119.914 -0.618 0.000 2.376 451 V HA 0.423 4.541 4.120 -0.003 0.000 0.287 451 V C -0.714 175.168 176.094 -0.353 0.000 1.015 451 V CA -0.959 61.088 62.300 -0.422 0.000 0.834 451 V CB 1.154 32.823 31.823 -0.257 0.000 1.001 451 V HN 0.768 nan 8.190 nan 0.000 0.428 452 W N 3.795 124.977 121.300 -0.198 0.000 2.365 452 W HA 0.615 5.273 4.660 -0.003 0.000 0.316 452 W C -0.519 175.885 176.519 -0.192 0.000 1.164 452 W CA -0.657 56.562 57.345 -0.210 0.000 1.204 452 W CB 1.837 31.117 29.460 -0.301 0.000 1.213 452 W HN 0.251 nan 8.180 nan 0.000 0.539 453 V N 4.714 124.653 119.914 0.041 0.000 2.378 453 V HA 0.132 4.250 4.120 -0.003 0.000 0.288 453 V C 0.170 176.159 176.094 -0.175 0.000 1.016 453 V CA -0.892 61.356 62.300 -0.086 0.000 0.840 453 V CB 1.058 32.864 31.823 -0.030 0.000 0.994 453 V HN 0.681 nan 8.190 nan 0.000 0.431 454 N N 1.979 120.368 118.700 -0.519 0.000 2.741 454 N HA -0.170 4.568 4.740 -0.003 0.000 0.250 454 N C -0.302 175.132 175.510 -0.126 0.000 1.115 454 N CA 1.265 54.034 53.050 -0.469 0.000 0.724 454 N CB -1.148 37.359 38.487 0.034 0.000 1.090 454 N HN 1.074 nan 8.380 nan 0.000 0.558 455 C N -4.037 115.057 119.300 -0.342 0.000 3.295 455 C HA 0.808 5.266 4.460 -0.003 0.000 0.341 455 C C -1.122 173.832 174.990 -0.061 0.000 1.418 455 C CA -1.304 57.698 59.018 -0.028 0.000 1.240 455 C CB 1.767 29.509 27.740 0.003 0.000 1.562 455 C HN 0.256 nan 8.230 nan 0.000 0.457 456 Y N -0.090 119.973 120.300 -0.396 0.000 2.581 456 Y HA 0.474 5.022 4.550 -0.003 0.000 0.337 456 Y C -0.377 174.851 175.900 -1.120 0.000 1.108 456 Y CA 0.443 58.085 58.100 -0.763 0.000 1.033 456 Y CB 1.427 39.780 38.460 -0.177 0.000 1.318 456 Y HN 1.029 nan 8.280 nan 0.000 0.459 457 D N 1.569 120.752 120.400 -2.030 0.000 2.751 457 D HA -0.136 4.502 4.640 -0.003 0.000 0.233 457 D C -0.939 174.682 176.300 -1.133 0.000 1.149 457 D CA 0.951 54.132 54.000 -1.365 0.000 0.682 457 D CB -1.151 39.448 40.800 -0.335 0.000 1.068 457 D HN 0.160 nan 8.370 nan 0.000 0.429 458 V N 1.257 120.416 119.914 -1.258 0.000 2.338 458 V HA 0.261 4.379 4.120 -0.003 0.000 0.255 458 V C 0.591 176.569 176.094 -0.192 0.000 1.082 458 V CA -0.251 61.784 62.300 -0.442 0.000 0.951 458 V CB -0.310 31.389 31.823 -0.208 0.000 1.102 458 V HN 0.012 nan 8.190 nan 0.000 0.489 459 F N 2.389 122.383 119.950 0.074 0.000 2.421 459 F HA 0.757 5.283 4.527 -0.003 0.000 0.337 459 F C 0.890 176.698 175.800 0.013 0.000 1.105 459 F CA -0.438 57.603 58.000 0.068 0.000 1.049 459 F CB 1.895 40.922 39.000 0.045 0.000 1.139 459 F HN 0.478 nan 8.300 nan 0.000 0.479 460 G N 0.591 109.477 108.800 0.143 0.000 2.707 460 G HA2 0.497 4.455 3.960 -0.003 0.000 0.299 460 G HA3 0.497 4.455 3.960 -0.003 0.000 0.299 460 G C 0.221 175.032 174.900 -0.148 0.000 1.442 460 G CA -0.405 44.694 45.100 -0.002 0.000 1.009 460 G HN 0.899 nan 8.290 nan 0.000 0.515 461 A N 1.898 124.564 122.820 -0.257 0.000 2.084 461 A HA -0.121 4.197 4.320 -0.003 0.000 0.221 461 A C 2.165 179.163 177.584 -0.976 0.000 1.161 461 A CA 2.026 53.750 52.037 -0.521 0.000 0.653 461 A CB -0.087 18.620 19.000 -0.489 0.000 0.802 461 A HN 0.682 nan 8.150 nan 0.000 0.457 462 Q N -0.776 118.573 119.800 -0.752 0.000 2.402 462 Q HA 0.142 4.480 4.340 -0.003 0.000 0.206 462 Q C -0.033 175.900 176.000 -0.112 0.000 0.919 462 Q CA 0.568 56.038 55.803 -0.555 0.000 0.923 462 Q CB -0.194 28.399 28.738 -0.240 0.000 1.048 462 Q HN 0.396 nan 8.270 nan 0.000 0.515 463 S N 4.152 119.797 115.700 -0.092 0.000 2.437 463 S HA 0.436 4.904 4.470 -0.003 0.000 0.305 463 S C -2.432 172.174 174.600 0.010 0.000 1.109 463 S CA -1.194 57.012 58.200 0.010 0.000 1.099 463 S CB 1.616 64.823 63.200 0.012 0.000 1.004 463 S HN 0.176 nan 8.310 nan 0.000 0.475 464 P HA 0.194 nan 4.420 nan 0.000 0.268 464 P C -0.957 176.363 177.300 0.034 0.000 1.208 464 P CA -0.156 62.933 63.100 -0.018 0.000 0.777 464 P CB 0.352 31.907 31.700 -0.241 0.000 0.875 465 F N 1.087 120.960 119.950 -0.128 0.000 2.573 465 F HA 0.647 5.172 4.527 -0.003 0.000 0.316 465 F C -0.364 175.429 175.800 -0.010 0.000 1.148 465 F CA 0.219 58.182 58.000 -0.061 0.000 0.940 465 F CB 1.954 40.960 39.000 0.010 0.000 1.214 465 F HN 0.647 nan 8.300 nan 0.000 0.448 466 G N 2.230 110.645 108.800 -0.641 0.000 2.441 466 G HA2 0.517 4.475 3.960 -0.003 0.000 0.294 466 G HA3 0.517 4.475 3.960 -0.003 0.000 0.294 466 G C -1.632 173.036 174.900 -0.386 0.000 1.393 466 G CA -0.210 44.649 45.100 -0.401 0.000 0.796 466 G HN 1.008 nan 8.290 nan 0.000 0.494 467 G N -1.628 107.073 108.800 -0.165 0.000 2.511 467 G HA2 0.617 4.575 3.960 -0.003 0.000 0.318 467 G HA3 0.617 4.575 3.960 -0.003 0.000 0.318 467 G C -1.566 173.400 174.900 0.110 0.000 1.210 467 G CA -0.592 44.483 45.100 -0.041 0.000 0.969 467 G HN 0.420 nan 8.290 nan 0.000 0.484 468 Y N 0.554 120.796 120.300 -0.098 0.000 2.432 468 Y HA 0.434 4.982 4.550 -0.003 0.000 0.322 468 Y C 1.419 177.298 175.900 -0.035 0.000 1.246 468 Y CA -0.546 57.511 58.100 -0.072 0.000 1.268 468 Y CB 1.453 39.868 38.460 -0.076 0.000 1.276 468 Y HN 0.872 nan 8.280 nan 0.000 0.499 469 K N -0.287 120.166 120.400 0.087 0.000 1.867 469 K HA -0.333 3.985 4.320 -0.003 0.000 0.140 469 K C 0.662 177.277 176.600 0.026 0.000 1.408 469 K CA 1.939 58.250 56.287 0.039 0.000 0.461 469 K CB -1.057 31.475 32.500 0.054 0.000 0.594 469 K HN 0.676 nan 8.250 nan 0.000 0.888 470 M N 1.078 120.686 119.600 0.013 0.000 2.568 470 M HA 0.030 4.508 4.480 -0.003 0.000 0.226 470 M C 0.810 177.179 176.300 0.114 0.000 1.148 470 M CA 0.486 55.791 55.300 0.008 0.000 1.007 470 M CB 0.204 32.745 32.600 -0.098 0.000 1.651 470 M HN 0.314 nan 8.290 nan 0.000 0.488 471 S N 0.353 116.154 115.700 0.168 0.000 2.593 471 S HA 0.321 4.789 4.470 -0.003 0.000 0.217 471 S C 0.854 175.521 174.600 0.112 0.000 0.966 471 S CA 0.400 58.724 58.200 0.206 0.000 0.914 471 S CB 0.228 63.531 63.200 0.172 0.000 0.776 471 S HN 0.744 nan 8.310 nan 0.000 0.523 472 G N 0.715 109.563 108.800 0.081 0.000 2.340 472 G HA2 0.342 4.300 3.960 -0.003 0.000 0.282 472 G HA3 0.342 4.300 3.960 -0.003 0.000 0.282 472 G C -1.402 173.507 174.900 0.016 0.000 1.312 472 G CA -0.331 44.803 45.100 0.057 0.000 0.942 472 G HN 0.744 nan 8.290 nan 0.000 0.495 473 S N -1.286 114.418 115.700 0.006 0.000 2.543 473 S HA 0.926 5.394 4.470 -0.003 0.000 0.273 473 S C 0.235 174.820 174.600 -0.024 0.000 1.152 473 S CA 0.619 58.803 58.200 -0.026 0.000 0.910 473 S CB 1.391 64.576 63.200 -0.025 0.000 1.105 473 S HN 3.072 nan 8.310 nan 0.000 0.465 474 G N 2.091 110.864 108.800 -0.044 0.000 2.712 474 G HA2 0.164 4.122 3.960 -0.003 0.000 0.683 474 G HA3 0.164 4.122 3.960 -0.003 0.000 0.683 474 G C -1.430 173.453 174.900 -0.028 0.000 1.320 474 G CA -1.004 44.077 45.100 -0.032 0.000 0.847 474 G HN 0.847 nan 8.290 nan 0.000 0.553 475 R N 0.137 120.635 120.500 -0.003 0.000 2.795 475 R HA 0.641 4.979 4.340 -0.003 0.000 0.275 475 R C -0.286 176.050 176.300 0.060 0.000 0.981 475 R CA -0.727 55.372 56.100 -0.002 0.000 0.917 475 R CB 1.907 32.171 30.300 -0.059 0.000 1.202 475 R HN 0.761 nan 8.270 nan 0.000 0.469 476 E N 1.457 121.694 120.200 0.062 0.000 2.263 476 E HA 0.611 4.959 4.350 -0.003 0.000 0.264 476 E C -0.376 176.214 176.600 -0.017 0.000 0.923 476 E CA -0.900 55.530 56.400 0.050 0.000 0.802 476 E CB 1.923 31.659 29.700 0.060 0.000 1.228 476 E HN 0.341 nan 8.360 nan 0.000 0.417 477 L N -0.152 121.078 121.223 0.012 0.000 0.586 477 L HA -0.261 4.077 4.340 -0.003 0.000 0.356 477 L C 0.645 177.640 176.870 0.209 0.000 0.969 477 L CA 0.729 55.591 54.840 0.038 0.000 1.223 477 L CB -1.329 40.567 42.059 -0.271 0.000 0.020 477 L HN 1.000 nan 8.230 nan 0.000 0.091 478 G N 0.126 109.012 108.800 0.143 0.000 2.692 478 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.248 478 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.248 478 G C 0.397 175.594 174.900 0.495 0.000 1.340 478 G CA 0.974 46.284 45.100 0.349 0.000 0.896 478 G HN 1.162 nan 8.290 nan 0.000 0.570 479 E N -1.036 119.392 120.200 0.381 0.000 2.107 479 E HA -0.066 4.282 4.350 -0.003 0.000 0.191 479 E C 2.233 178.708 176.600 -0.208 0.000 0.982 479 E CA 1.523 57.845 56.400 -0.131 0.000 0.809 479 E CB -0.145 29.506 29.700 -0.080 0.000 0.756 479 E HN 0.630 nan 8.360 nan 0.000 0.459 480 Y N 0.108 120.416 120.300 0.013 0.000 2.193 480 Y HA -0.133 4.416 4.550 -0.003 0.000 0.285 480 Y C 2.417 178.303 175.900 -0.023 0.000 1.166 480 Y CA 1.178 59.277 58.100 -0.000 0.000 1.181 480 Y CB -0.750 37.727 38.460 0.028 0.000 0.976 480 Y HN 0.169 nan 8.280 nan 0.000 0.520 481 G N -0.432 108.486 108.800 0.195 0.000 2.653 481 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.212 481 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.212 481 G C 1.365 176.291 174.900 0.043 0.000 1.138 481 G CA 0.655 45.842 45.100 0.146 0.000 0.782 481 G HN 0.408 nan 8.290 nan 0.000 0.535 482 L N -1.059 120.064 121.223 -0.166 0.000 2.408 482 L HA 0.092 4.430 4.340 -0.003 0.000 0.215 482 L C 2.874 179.584 176.870 -0.267 0.000 1.081 482 L CA 0.147 54.749 54.840 -0.397 0.000 0.840 482 L CB -0.285 41.076 42.059 -1.163 0.000 1.002 482 L HN 0.183 nan 8.230 nan 0.000 0.468 483 Q N 0.686 120.397 119.800 -0.149 0.000 2.096 483 Q HA -0.262 4.076 4.340 -0.003 0.000 0.208 483 Q C 2.353 178.312 176.000 -0.068 0.000 0.993 483 Q CA 2.053 57.839 55.803 -0.028 0.000 0.862 483 Q CB -0.342 28.410 28.738 0.022 0.000 0.915 483 Q HN 0.567 nan 8.270 nan 0.000 0.416 484 A N -0.274 122.472 122.820 -0.123 0.000 2.121 484 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 484 A C 0.931 178.238 177.584 -0.462 0.000 1.154 484 A CA 0.843 52.704 52.037 -0.293 0.000 0.679 484 A CB -0.316 18.451 19.000 -0.389 0.000 0.795 484 A HN 0.417 nan 8.150 nan 0.000 0.458 485 Y N -0.174 120.076 120.300 -0.083 0.000 2.571 485 Y HA 0.237 4.785 4.550 -0.003 0.000 0.275 485 Y C 0.280 176.158 175.900 -0.037 0.000 1.179 485 Y CA 0.072 58.132 58.100 -0.067 0.000 1.242 485 Y CB 0.334 38.739 38.460 -0.092 0.000 1.126 485 Y HN 0.039 nan 8.280 nan 0.000 0.524 486 T N 0.278 114.853 114.554 0.034 0.000 2.848 486 T HA 0.325 4.673 4.350 -0.003 0.000 0.285 486 T C -1.018 173.679 174.700 -0.005 0.000 0.995 486 T CA -0.679 61.447 62.100 0.044 0.000 0.970 486 T CB 1.808 70.710 68.868 0.055 0.000 0.976 486 T HN -0.065 nan 8.240 nan 0.000 0.441 487 E N 2.565 122.782 120.200 0.029 0.000 2.114 487 E HA 0.476 4.824 4.350 -0.003 0.000 0.266 487 E C -0.864 175.751 176.600 0.026 0.000 0.896 487 E CA -0.563 55.848 56.400 0.019 0.000 0.750 487 E CB 0.773 30.503 29.700 0.049 0.000 1.121 487 E HN 0.340 nan 8.360 nan 0.000 0.413 488 V N 5.288 125.200 119.914 -0.004 0.000 2.530 488 V HA 0.248 4.366 4.120 -0.003 0.000 0.282 488 V C 0.268 176.377 176.094 0.024 0.000 1.048 488 V CA -0.240 62.076 62.300 0.027 0.000 0.997 488 V CB 0.937 32.762 31.823 0.003 0.000 0.987 488 V HN 0.560 nan 8.190 nan 0.000 0.477 489 K N 3.220 123.642 120.400 0.036 0.000 2.413 489 K HA 0.480 4.798 4.320 -0.003 0.000 0.257 489 K C -0.651 175.905 176.600 -0.073 0.000 0.946 489 K CA -0.387 55.891 56.287 -0.016 0.000 0.823 489 K CB 1.544 34.040 32.500 -0.006 0.000 1.109 489 K HN 0.707 nan 8.250 nan 0.000 0.427 490 T N 2.981 117.464 114.554 -0.119 0.000 2.771 490 T HA 0.269 4.617 4.350 -0.003 0.000 0.291 490 T C -0.631 173.878 174.700 -0.317 0.000 0.954 490 T CA -0.492 61.486 62.100 -0.204 0.000 1.045 490 T CB 1.131 69.905 68.868 -0.158 0.000 0.917 490 T HN 0.299 nan 8.240 nan 0.000 0.484 491 V N 4.390 123.954 119.914 -0.583 0.000 2.326 491 V HA 0.350 4.468 4.120 -0.003 0.000 0.281 491 V C 0.186 175.881 176.094 -0.665 0.000 1.015 491 V CA -0.768 61.124 62.300 -0.680 0.000 0.823 491 V CB 1.427 32.620 31.823 -1.049 0.000 1.009 491 V HN 0.955 nan 8.190 nan 0.000 0.436 492 T N 4.840 119.175 114.554 -0.365 0.000 2.801 492 T HA 0.494 4.842 4.350 -0.003 0.000 0.306 492 T C -0.138 174.505 174.700 -0.093 0.000 1.020 492 T CA -0.292 61.663 62.100 -0.243 0.000 0.948 492 T CB 1.192 69.909 68.868 -0.251 0.000 0.962 492 T HN 0.319 nan 8.240 nan 0.000 0.465 493 V N 4.159 124.084 119.914 0.018 0.000 2.427 493 V HA 0.400 4.518 4.120 -0.003 0.000 0.286 493 V C 0.522 176.809 176.094 0.321 0.000 1.034 493 V CA -1.117 61.280 62.300 0.161 0.000 0.893 493 V CB 1.572 33.517 31.823 0.202 0.000 0.982 493 V HN 0.733 nan 8.190 nan 0.000 0.452 494 K N 4.201 124.780 120.400 0.297 0.000 2.368 494 K HA 0.473 4.791 4.320 -0.003 0.000 0.282 494 K C -0.570 176.087 176.600 0.096 0.000 1.035 494 K CA -0.259 56.164 56.287 0.228 0.000 0.973 494 K CB 1.042 33.646 32.500 0.174 0.000 0.957 494 K HN 0.661 nan 8.250 nan 0.000 0.474 495 V N 1.861 121.768 119.914 -0.012 0.000 2.864 495 V HA 0.401 4.519 4.120 -0.003 0.000 0.314 495 V C -2.186 173.868 176.094 -0.067 0.000 1.073 495 V CA -2.049 60.249 62.300 -0.003 0.000 0.956 495 V CB 1.403 33.246 31.823 0.033 0.000 1.023 495 V HN 0.673 nan 8.190 nan 0.000 0.435 496 P HA -0.091 nan 4.420 nan 0.000 0.216 496 P C 0.105 177.364 177.300 -0.067 0.000 1.153 496 P CA 1.413 64.484 63.100 -0.049 0.000 0.858 496 P CB 0.125 31.806 31.700 -0.031 0.000 0.789 497 Q N -1.438 118.322 119.800 -0.067 0.000 2.443 497 Q HA 0.134 4.472 4.340 -0.003 0.000 0.241 497 Q C -1.198 174.767 176.000 -0.059 0.000 0.880 497 Q CA -0.671 55.091 55.803 -0.069 0.000 0.974 497 Q CB 1.043 29.750 28.738 -0.051 0.000 1.482 497 Q HN -0.165 nan 8.270 nan 0.000 0.448 498 K N 3.661 124.022 120.400 -0.065 0.000 2.218 498 K HA 0.351 4.669 4.320 -0.003 0.000 0.276 498 K C -1.024 175.559 176.600 -0.027 0.000 1.022 498 K CA 0.019 56.285 56.287 -0.035 0.000 0.946 498 K CB 0.741 33.232 32.500 -0.016 0.000 1.000 498 K HN 0.661 nan 8.250 nan 0.000 0.468 499 N N 1.082 119.768 118.700 -0.023 0.000 2.284 499 N HA 0.102 4.840 4.740 -0.003 0.000 0.289 499 N C -0.830 174.671 175.510 -0.016 0.000 1.179 499 N CA -0.518 52.519 53.050 -0.021 0.000 0.774 499 N CB 2.036 40.505 38.487 -0.030 0.000 1.548 499 N HN 0.764 nan 8.380 nan 0.000 0.473 500 S N 0.000 115.694 115.700 -0.010 0.000 2.498 500 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 500 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 500 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517