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 1obj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLADLQRR IETGELSPNA AIAQSHAAIE AREKEVHAFV RHDKSARAQA DATA SEQUENCE SGPLRGIAVG IKDIIDTANM PTEMGSEIYR GWQPRSDAPV VMMLKRAGAT DATA SEQUENCE IIGKTTTTAF ASRDPTATLN PHNTGHSPGG SSSGSAAAVG AGMIPLALGA DATA SEQUENCE QTGGSVIRPA AYCGTAAIKP SFRMLPTVGV KCYSWALDTV GLFGARAEDL DATA SEQUENCE ARGLLAMTGR SEFSGIVPAK APRIGVVRQE FAGAVEPAAE QGLQAAIKAA DATA SEQUENCE ERAGASVQAI DLPEAVHEAW RIHPIIQDFE AHRALAWEFS EHHDEIAPML DATA SEQUENCE RASLDATVGL TPKEYDEARR IGRRGRRELG EVFEGVDVLL TYSAPGTAPA DATA SEQUENCE KALASTGDPR YNRLWTLMGN PCVNVPVLKV GGLPIGVQVI ARFGNDAHAL DATA SEQUENCE ATAWFLEDAL AKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 1.067 121.627 120.570 -0.015 0.000 2.353 2 I HA 0.319 4.495 4.170 0.010 0.000 0.293 2 I C 0.252 176.354 176.117 -0.024 0.000 0.992 2 I CA -0.394 60.894 61.300 -0.019 0.000 1.268 2 I CB 1.765 39.754 38.000 -0.020 0.000 1.387 2 I HN 0.569 nan 8.210 nan 0.000 0.478 3 S N 6.129 121.812 115.700 -0.029 0.000 2.430 3 S HA 0.247 4.724 4.470 0.010 0.000 0.289 3 S C 0.907 175.483 174.600 -0.040 0.000 1.143 3 S CA -0.650 57.525 58.200 -0.043 0.000 1.067 3 S CB 0.694 63.865 63.200 -0.049 0.000 0.964 3 S HN 0.670 nan 8.310 nan 0.000 0.485 4 L N 5.986 127.181 121.223 -0.047 0.000 2.012 4 L HA -0.051 4.295 4.340 0.010 0.000 0.210 4 L C 2.512 179.359 176.870 -0.038 0.000 1.073 4 L CA 2.170 56.986 54.840 -0.040 0.000 0.748 4 L CB -0.808 41.223 42.059 -0.045 0.000 0.891 4 L HN 0.848 nan 8.230 nan 0.000 0.431 5 A N -0.269 122.518 122.820 -0.056 0.000 1.883 5 A HA -0.350 3.976 4.320 0.010 0.000 0.217 5 A C 1.914 179.486 177.584 -0.021 0.000 1.186 5 A CA 2.253 54.265 52.037 -0.043 0.000 0.624 5 A CB -1.023 17.932 19.000 -0.074 0.000 0.822 5 A HN 0.661 nan 8.150 nan 0.000 0.444 6 D N -0.282 120.102 120.400 -0.026 0.000 2.104 6 D HA -0.150 4.496 4.640 0.010 0.000 0.194 6 D C 1.844 178.140 176.300 -0.006 0.000 0.994 6 D CA 1.551 55.544 54.000 -0.011 0.000 0.830 6 D CB -0.240 40.551 40.800 -0.015 0.000 0.959 6 D HN 0.422 nan 8.370 nan 0.000 0.452 7 L N -0.091 121.125 121.223 -0.011 0.000 2.042 7 L HA -0.208 4.138 4.340 0.010 0.000 0.210 7 L C 2.761 179.630 176.870 -0.003 0.000 1.076 7 L CA 1.244 56.080 54.840 -0.007 0.000 0.749 7 L CB -0.576 41.476 42.059 -0.012 0.000 0.893 7 L HN 0.222 nan 8.230 nan 0.000 0.432 8 Q N -0.259 119.539 119.800 -0.003 0.000 2.002 8 Q HA -0.238 4.108 4.340 0.010 0.000 0.204 8 Q C 2.419 178.424 176.000 0.009 0.000 0.988 8 Q CA 1.682 57.486 55.803 0.003 0.000 0.843 8 Q CB -0.154 28.587 28.738 0.004 0.000 0.908 8 Q HN 0.446 nan 8.270 nan 0.000 0.420 9 R N 0.286 120.793 120.500 0.011 0.000 2.096 9 R HA -0.136 4.210 4.340 0.010 0.000 0.240 9 R C 2.319 178.627 176.300 0.013 0.000 1.139 9 R CA 1.437 57.547 56.100 0.017 0.000 0.952 9 R CB -0.248 30.064 30.300 0.021 0.000 0.854 9 R HN 0.209 nan 8.270 nan 0.000 0.436 10 R N 0.159 120.665 120.500 0.010 0.000 2.115 10 R HA -0.055 4.291 4.340 0.010 0.000 0.230 10 R C 2.250 178.555 176.300 0.008 0.000 1.111 10 R CA 1.094 57.199 56.100 0.008 0.000 0.976 10 R CB -0.189 30.115 30.300 0.006 0.000 0.870 10 R HN 0.289 nan 8.270 nan 0.000 0.445 11 I N 0.078 120.652 120.570 0.007 0.000 2.333 11 I HA -0.175 4.001 4.170 0.010 0.000 0.246 11 I C 2.383 178.505 176.117 0.009 0.000 1.106 11 I CA 0.892 62.197 61.300 0.007 0.000 1.411 11 I CB -0.101 37.903 38.000 0.006 0.000 1.082 11 I HN 0.069 nan 8.210 nan 0.000 0.420 12 E N 1.115 121.321 120.200 0.011 0.000 2.085 12 E HA -0.234 4.123 4.350 0.010 0.000 0.194 12 E C 2.014 178.621 176.600 0.012 0.000 0.994 12 E CA 2.205 58.612 56.400 0.013 0.000 0.801 12 E CB -0.169 29.540 29.700 0.016 0.000 0.743 12 E HN 0.489 nan 8.360 nan 0.000 0.453 13 T N -3.579 110.982 114.554 0.013 0.000 3.148 13 T HA 0.213 4.569 4.350 0.010 0.000 0.253 13 T C 1.500 176.206 174.700 0.010 0.000 1.134 13 T CA 0.630 62.738 62.100 0.012 0.000 1.051 13 T CB 0.024 68.900 68.868 0.013 0.000 0.959 13 T HN 0.377 nan 8.240 nan 0.000 0.525 14 G N 1.180 109.986 108.800 0.009 0.000 2.176 14 G HA2 -0.280 3.686 3.960 0.010 0.000 0.253 14 G HA3 -0.280 3.686 3.960 0.010 0.000 0.253 14 G C 0.613 175.518 174.900 0.008 0.000 0.979 14 G CA 0.379 45.483 45.100 0.008 0.000 0.641 14 G HN 0.556 nan 8.290 nan 0.000 0.530 15 E N -1.211 118.994 120.200 0.008 0.000 2.150 15 E HA 0.162 4.518 4.350 0.010 0.000 0.193 15 E C 0.931 177.535 176.600 0.006 0.000 0.985 15 E CA 0.991 57.396 56.400 0.007 0.000 0.814 15 E CB 0.189 29.894 29.700 0.008 0.000 0.752 15 E HN 0.485 nan 8.360 nan 0.000 0.466 16 L N -0.115 121.112 121.223 0.006 0.000 2.401 16 L HA 0.262 4.609 4.340 0.010 0.000 0.266 16 L C -0.663 176.211 176.870 0.007 0.000 0.991 16 L CA -0.670 54.173 54.840 0.006 0.000 0.818 16 L CB 2.102 44.163 42.059 0.005 0.000 1.321 16 L HN -0.147 nan 8.230 nan 0.000 0.413 17 S N 3.179 118.884 115.700 0.007 0.000 2.617 17 S HA 0.612 5.088 4.470 0.010 0.000 0.283 17 S C -2.148 172.458 174.600 0.010 0.000 1.189 17 S CA -1.071 57.134 58.200 0.009 0.000 1.036 17 S CB 1.451 64.657 63.200 0.009 0.000 1.014 17 S HN 0.605 nan 8.310 nan 0.000 0.522 18 P HA -0.108 nan 4.420 nan 0.000 0.216 18 P C 1.109 178.419 177.300 0.017 0.000 1.153 18 P CA 1.194 64.300 63.100 0.011 0.000 0.858 18 P CB -0.015 31.692 31.700 0.011 0.000 0.789 19 N N -0.536 118.176 118.700 0.020 0.000 2.120 19 N HA -0.121 4.625 4.740 0.010 0.000 0.188 19 N C 1.726 177.256 175.510 0.034 0.000 1.024 19 N CA 1.588 54.655 53.050 0.030 0.000 0.852 19 N CB -0.916 37.585 38.487 0.024 0.000 1.003 19 N HN 0.077 nan 8.380 nan 0.000 0.424 20 A N 1.161 123.995 122.820 0.023 0.000 1.933 20 A HA 0.044 4.370 4.320 0.010 0.000 0.218 20 A C 2.408 180.004 177.584 0.020 0.000 1.175 20 A CA 1.816 53.866 52.037 0.021 0.000 0.628 20 A CB -0.719 18.289 19.000 0.014 0.000 0.814 20 A HN 0.320 nan 8.150 nan 0.000 0.444 21 A N 0.013 122.841 122.820 0.013 0.000 1.877 21 A HA -0.061 4.265 4.320 0.010 0.000 0.216 21 A C 2.000 179.582 177.584 -0.004 0.000 1.186 21 A CA 1.640 53.678 52.037 0.002 0.000 0.620 21 A CB -0.467 18.532 19.000 -0.002 0.000 0.822 21 A HN 0.400 nan 8.150 nan 0.000 0.443 22 I N -0.014 120.561 120.570 0.007 0.000 2.252 22 I HA -0.200 3.977 4.170 0.010 0.000 0.245 22 I C 2.902 179.052 176.117 0.055 0.000 1.102 22 I CA 1.373 62.669 61.300 -0.008 0.000 1.385 22 I CB -1.608 36.414 38.000 0.037 0.000 1.064 22 I HN 0.360 nan 8.210 nan 0.000 0.414 23 A N 0.153 123.046 122.820 0.120 0.000 1.972 23 A HA -0.227 4.099 4.320 0.010 0.000 0.219 23 A C 2.244 179.890 177.584 0.103 0.000 1.169 23 A CA 1.332 53.467 52.037 0.162 0.000 0.635 23 A CB -0.561 18.491 19.000 0.087 0.000 0.810 23 A HN 0.503 nan 8.150 nan 0.000 0.446 24 Q N -0.602 119.223 119.800 0.042 0.000 2.119 24 Q HA -0.085 4.261 4.340 0.010 0.000 0.201 24 Q C 2.362 178.357 176.000 -0.008 0.000 0.972 24 Q CA 1.586 57.398 55.803 0.015 0.000 0.847 24 Q CB -0.109 28.630 28.738 0.001 0.000 0.903 24 Q HN 0.644 nan 8.270 nan 0.000 0.433 25 S N -0.403 115.266 115.700 -0.052 0.000 2.371 25 S HA -0.108 4.368 4.470 0.010 0.000 0.224 25 S C 1.618 176.140 174.600 -0.130 0.000 1.029 25 S CA 0.581 58.711 58.200 -0.116 0.000 0.978 25 S CB -0.177 62.913 63.200 -0.183 0.000 0.833 25 S HN 0.426 nan 8.310 nan 0.000 0.466 26 H N 1.463 120.519 119.070 -0.024 0.000 2.352 26 H HA -0.001 4.562 4.556 0.011 0.000 0.299 26 H C 2.436 177.771 175.328 0.012 0.000 1.097 26 H CA 1.445 57.511 56.048 0.030 0.000 1.311 26 H CB -0.583 29.219 29.762 0.067 0.000 1.377 26 H HN 0.428 nan 8.280 nan 0.000 0.504 27 A N 0.972 123.863 122.820 0.119 0.000 1.873 27 A HA -0.033 4.293 4.320 0.010 0.000 0.215 27 A C 2.717 180.309 177.584 0.013 0.000 1.186 27 A CA 1.618 53.688 52.037 0.056 0.000 0.616 27 A CB -0.806 18.216 19.000 0.038 0.000 0.823 27 A HN 0.425 nan 8.150 nan 0.000 0.442 28 A N -0.002 122.811 122.820 -0.012 0.000 1.940 28 A HA -0.101 4.225 4.320 0.010 0.000 0.219 28 A C 2.121 179.674 177.584 -0.053 0.000 1.176 28 A CA 1.571 53.588 52.037 -0.033 0.000 0.631 28 A CB -0.617 18.359 19.000 -0.040 0.000 0.814 28 A HN 0.510 nan 8.150 nan 0.000 0.446 29 I N -0.487 120.022 120.570 -0.102 0.000 2.179 29 I HA -0.205 3.972 4.170 0.010 0.000 0.242 29 I C 2.424 178.491 176.117 -0.082 0.000 1.088 29 I CA 1.262 62.457 61.300 -0.175 0.000 1.357 29 I CB -0.416 37.263 38.000 -0.535 0.000 1.051 29 I HN 0.283 nan 8.210 nan 0.000 0.409 30 E N 1.015 121.207 120.200 -0.013 0.000 2.160 30 E HA -0.209 4.147 4.350 0.010 0.000 0.195 30 E C 2.283 178.883 176.600 -0.000 0.000 0.991 30 E CA 1.427 57.841 56.400 0.024 0.000 0.810 30 E CB -0.274 29.454 29.700 0.047 0.000 0.742 30 E HN 0.517 nan 8.360 nan 0.000 0.466 31 A N 1.021 123.835 122.820 -0.011 0.000 1.930 31 A HA -0.119 4.207 4.320 0.010 0.000 0.217 31 A C 1.981 179.548 177.584 -0.030 0.000 1.175 31 A CA 1.250 53.277 52.037 -0.017 0.000 0.627 31 A CB -0.087 18.902 19.000 -0.018 0.000 0.815 31 A HN 0.096 nan 8.150 nan 0.000 0.443 32 R N -1.723 118.752 120.500 -0.040 0.000 2.509 32 R HA 0.145 4.491 4.340 0.010 0.000 0.297 32 R C 1.181 177.429 176.300 -0.087 0.000 0.951 32 R CA -0.167 55.897 56.100 -0.060 0.000 1.103 32 R CB 0.167 30.430 30.300 -0.062 0.000 1.283 32 R HN 0.287 nan 8.270 nan 0.000 0.534 33 E N 2.098 122.262 120.200 -0.059 0.000 2.085 33 E HA -0.161 4.195 4.350 0.010 0.000 0.194 33 E C 1.150 177.646 176.600 -0.174 0.000 0.994 33 E CA 1.368 57.733 56.400 -0.059 0.000 0.801 33 E CB 0.152 29.865 29.700 0.021 0.000 0.743 33 E HN 0.223 nan 8.360 nan 0.000 0.453 34 K N 0.358 120.697 120.400 -0.102 0.000 2.585 34 K HA -0.132 4.194 4.320 0.010 0.000 0.194 34 K C 1.855 178.308 176.600 -0.244 0.000 1.037 34 K CA 0.763 57.006 56.287 -0.074 0.000 0.964 34 K CB 0.114 32.623 32.500 0.014 0.000 0.787 34 K HN 0.196 nan 8.250 nan 0.000 0.488 35 E N -0.087 119.905 120.200 -0.347 0.000 2.399 35 E HA -0.019 4.337 4.350 0.010 0.000 0.205 35 E C 1.297 177.660 176.600 -0.395 0.000 0.906 35 E CA 0.200 56.426 56.400 -0.290 0.000 0.998 35 E CB 0.699 30.319 29.700 -0.134 0.000 1.002 35 E HN 0.001 nan 8.360 nan 0.000 0.501 36 V N 0.107 119.762 119.914 -0.432 0.000 3.212 36 V HA 0.058 4.184 4.120 0.010 0.000 0.244 36 V C -0.127 175.856 176.094 -0.184 0.000 1.151 36 V CA 0.819 62.972 62.300 -0.245 0.000 1.119 36 V CB -0.431 31.320 31.823 -0.121 0.000 0.838 36 V HN 0.394 nan 8.190 nan 0.000 0.470 37 H N -0.248 118.845 119.070 0.038 0.000 2.677 37 H HA -0.190 4.372 4.556 0.010 0.000 0.321 37 H C 1.295 176.638 175.328 0.026 0.000 1.171 37 H CA 0.364 56.440 56.048 0.046 0.000 1.139 37 H CB -1.393 28.386 29.762 0.027 0.000 1.515 37 H HN 0.482 nan 8.280 nan 0.000 0.423 38 A N -0.410 122.462 122.820 0.087 0.000 2.132 38 A HA 0.235 4.561 4.320 0.010 0.000 0.213 38 A C 0.393 177.853 177.584 -0.208 0.000 1.154 38 A CA 0.403 52.394 52.037 -0.076 0.000 0.753 38 A CB 0.376 19.280 19.000 -0.159 0.000 0.826 38 A HN 0.249 nan 8.150 nan 0.000 0.469 39 F N -1.506 118.441 119.950 -0.005 0.000 2.436 39 F HA 0.397 4.931 4.527 0.011 0.000 0.340 39 F C 1.189 177.007 175.800 0.031 0.000 1.113 39 F CA -0.461 57.540 58.000 0.002 0.000 1.022 39 F CB 1.894 40.892 39.000 -0.004 0.000 1.128 39 F HN -0.160 nan 8.300 nan 0.000 0.466 40 V N 2.492 122.506 119.914 0.167 0.000 2.453 40 V HA -0.052 4.074 4.120 0.010 0.000 0.247 40 V C 0.495 176.683 176.094 0.157 0.000 1.048 40 V CA 1.295 63.666 62.300 0.118 0.000 1.049 40 V CB -0.535 31.326 31.823 0.064 0.000 0.672 40 V HN 0.743 nan 8.190 nan 0.000 0.457 41 R N -0.244 120.388 120.500 0.221 0.000 2.535 41 R HA 0.426 4.772 4.340 0.010 0.000 0.274 41 R C -1.051 175.406 176.300 0.262 0.000 1.090 41 R CA -0.629 55.588 56.100 0.194 0.000 0.930 41 R CB 0.933 31.307 30.300 0.123 0.000 1.223 41 R HN 0.386 nan 8.270 nan 0.000 0.441 42 H N 2.090 121.177 119.070 0.029 0.000 2.551 42 H HA 0.157 4.719 4.556 0.011 0.000 0.321 42 H C -1.114 174.190 175.328 -0.039 0.000 1.028 42 H CA -0.723 55.261 56.048 -0.108 0.000 1.215 42 H CB 1.742 31.351 29.762 -0.255 0.000 1.414 42 H HN 0.675 nan 8.280 nan 0.000 0.480 43 D N 5.241 125.741 120.400 0.167 0.000 2.453 43 D HA 0.022 4.669 4.640 0.010 0.000 0.223 43 D C 0.704 176.972 176.300 -0.054 0.000 1.183 43 D CA -0.227 53.787 54.000 0.024 0.000 0.933 43 D CB 0.676 41.526 40.800 0.083 0.000 1.038 43 D HN 0.559 nan 8.370 nan 0.000 0.513 44 K N 1.031 121.187 120.400 -0.407 0.000 2.360 44 K HA -0.086 4.240 4.320 0.010 0.000 0.201 44 K C 1.495 177.859 176.600 -0.394 0.000 1.046 44 K CA 0.727 56.689 56.287 -0.541 0.000 0.945 44 K CB 0.078 32.256 32.500 -0.537 0.000 0.750 44 K HN 0.403 nan 8.250 nan 0.000 0.464 45 S N 0.020 115.609 115.700 -0.183 0.000 2.575 45 S HA 0.169 4.645 4.470 0.010 0.000 0.215 45 S C 0.836 175.423 174.600 -0.023 0.000 0.966 45 S CA -0.290 57.837 58.200 -0.121 0.000 0.911 45 S CB 0.065 63.217 63.200 -0.080 0.000 0.780 45 S HN 0.184 nan 8.310 nan 0.000 0.514 46 A N 2.004 124.874 122.820 0.085 0.000 2.546 46 A HA 0.480 4.807 4.320 0.010 0.000 0.243 46 A C 0.482 178.189 177.584 0.206 0.000 1.063 46 A CA -0.124 52.009 52.037 0.159 0.000 0.757 46 A CB 0.105 19.227 19.000 0.203 0.000 0.991 46 A HN 0.637 nan 8.150 nan 0.000 0.503 47 R N 1.031 121.597 120.500 0.110 0.000 2.888 47 R HA 0.659 5.005 4.340 0.010 0.000 0.266 47 R C -0.012 176.324 176.300 0.061 0.000 1.020 47 R CA -0.497 55.657 56.100 0.089 0.000 0.963 47 R CB 1.943 32.270 30.300 0.046 0.000 1.197 47 R HN 0.859 nan 8.270 nan 0.000 0.481 48 A N 1.251 124.100 122.820 0.048 0.000 2.425 48 A HA 0.145 4.471 4.320 0.010 0.000 0.242 48 A C -0.180 177.418 177.584 0.023 0.000 1.077 48 A CA -0.058 51.997 52.037 0.030 0.000 0.781 48 A CB 0.375 19.390 19.000 0.024 0.000 1.020 48 A HN 0.589 nan 8.150 nan 0.000 0.494 49 Q N -0.261 119.549 119.800 0.017 0.000 2.199 49 Q HA 0.477 4.824 4.340 0.010 0.000 0.232 49 Q C 1.232 177.240 176.000 0.012 0.000 0.969 49 Q CA -0.080 55.732 55.803 0.014 0.000 0.925 49 Q CB 1.404 30.150 28.738 0.013 0.000 1.198 49 Q HN 0.835 nan 8.270 nan 0.000 0.494 50 A N 0.736 123.562 122.820 0.010 0.000 1.897 50 A HA -0.041 4.285 4.320 0.010 0.000 0.215 50 A C 0.860 178.450 177.584 0.009 0.000 1.181 50 A CA 1.504 53.547 52.037 0.009 0.000 0.620 50 A CB -0.007 18.998 19.000 0.008 0.000 0.821 50 A HN 0.668 nan 8.150 nan 0.000 0.443 51 S N -3.330 112.375 115.700 0.009 0.000 2.697 51 S HA 0.708 5.184 4.470 0.010 0.000 0.289 51 S C -0.141 174.464 174.600 0.010 0.000 1.149 51 S CA -0.060 58.145 58.200 0.009 0.000 0.850 51 S CB 1.267 64.472 63.200 0.009 0.000 1.151 51 S HN 2.106 nan 8.310 nan 0.000 0.491 52 G N 0.915 109.721 108.800 0.010 0.000 2.576 52 G HA2 0.105 4.071 3.960 0.010 0.000 0.686 52 G HA3 0.105 4.071 3.960 0.010 0.000 0.686 52 G C -2.358 172.548 174.900 0.011 0.000 1.242 52 G CA -0.284 44.823 45.100 0.011 0.000 0.819 52 G HN 0.608 nan 8.290 nan 0.000 0.655 53 P HA -0.020 nan 4.420 nan 0.000 0.225 53 P C 1.428 178.732 177.300 0.006 0.000 1.148 53 P CA 0.921 64.028 63.100 0.011 0.000 0.779 53 P CB 0.198 31.907 31.700 0.015 0.000 0.780 54 L N -0.429 120.797 121.223 0.005 0.000 2.769 54 L HA 0.192 4.539 4.340 0.010 0.000 0.240 54 L C 1.252 178.124 176.870 0.002 0.000 1.163 54 L CA -0.561 54.280 54.840 0.001 0.000 0.962 54 L CB -0.259 41.799 42.059 -0.001 0.000 1.258 54 L HN -0.026 nan 8.230 nan 0.000 0.513 55 R N 0.228 120.731 120.500 0.005 0.000 2.522 55 R HA 0.307 4.653 4.340 0.010 0.000 0.284 55 R C 0.861 177.163 176.300 0.004 0.000 1.032 55 R CA 0.675 56.779 56.100 0.006 0.000 1.049 55 R CB 0.128 30.433 30.300 0.008 0.000 0.956 55 R HN 0.158 nan 8.270 nan 0.000 0.422 56 G N 2.539 111.341 108.800 0.004 0.000 2.176 56 G HA2 -0.205 3.761 3.960 0.010 0.000 0.253 56 G HA3 -0.205 3.761 3.960 0.010 0.000 0.253 56 G C -0.023 174.872 174.900 -0.008 0.000 0.979 56 G CA 0.006 45.107 45.100 0.001 0.000 0.641 56 G HN 0.556 nan 8.290 nan 0.000 0.530 57 I N 1.714 122.279 120.570 -0.008 0.000 2.307 57 I HA 0.625 4.801 4.170 0.010 0.000 0.289 57 I C 0.844 176.950 176.117 -0.018 0.000 1.021 57 I CA -0.965 60.327 61.300 -0.014 0.000 1.224 57 I CB 0.702 38.696 38.000 -0.010 0.000 1.376 57 I HN 0.327 nan 8.210 nan 0.000 0.470 58 A N 7.311 130.110 122.820 -0.033 0.000 2.366 58 A HA 0.631 4.957 4.320 0.010 0.000 0.272 58 A C -0.197 177.382 177.584 -0.009 0.000 1.135 58 A CA -0.315 51.696 52.037 -0.044 0.000 0.804 58 A CB 0.544 19.480 19.000 -0.107 0.000 1.064 58 A HN 0.477 nan 8.150 nan 0.000 0.499 59 V N 2.108 122.031 119.914 0.015 0.000 2.588 59 V HA 0.673 4.800 4.120 0.010 0.000 0.304 59 V C 0.732 176.871 176.094 0.075 0.000 1.042 59 V CA -0.296 62.026 62.300 0.037 0.000 0.877 59 V CB 1.836 33.675 31.823 0.028 0.000 0.996 59 V HN 1.134 nan 8.190 nan 0.000 0.425 60 G N 4.466 113.307 108.800 0.067 0.000 2.348 60 G HA2 0.665 4.631 3.960 0.010 0.000 0.312 60 G HA3 0.665 4.631 3.960 0.010 0.000 0.312 60 G C -0.766 174.129 174.900 -0.008 0.000 1.126 60 G CA -0.421 44.710 45.100 0.051 0.000 0.865 60 G HN 0.449 nan 8.290 nan 0.000 0.474 61 I N 1.732 122.303 120.570 0.002 0.000 2.362 61 I HA 0.271 4.448 4.170 0.010 0.000 0.289 61 I C 0.506 176.605 176.117 -0.031 0.000 0.994 61 I CA -1.125 60.177 61.300 0.003 0.000 1.158 61 I CB 1.544 39.564 38.000 0.033 0.000 1.315 61 I HN 0.526 nan 8.210 nan 0.000 0.451 62 K N 4.091 124.475 120.400 -0.028 0.000 2.511 62 K HA -0.123 4.204 4.320 0.010 0.000 0.280 62 K C 0.446 177.034 176.600 -0.020 0.000 1.008 62 K CA 0.219 56.482 56.287 -0.040 0.000 1.050 62 K CB 0.494 32.997 32.500 0.006 0.000 0.889 62 K HN 0.434 nan 8.250 nan 0.000 0.484 63 D N 4.214 124.592 120.400 -0.037 0.000 2.396 63 D HA -0.027 4.619 4.640 0.010 0.000 0.255 63 D C 0.829 177.109 176.300 -0.032 0.000 1.224 63 D CA 0.380 54.367 54.000 -0.023 0.000 0.894 63 D CB -0.238 40.547 40.800 -0.026 0.000 0.939 63 D HN 0.590 nan 8.370 nan 0.000 0.506 64 I N -3.584 116.973 120.570 -0.021 0.000 4.154 64 I HA 0.294 4.470 4.170 0.010 0.000 0.334 64 I C 0.177 176.305 176.117 0.019 0.000 1.371 64 I CA -0.270 61.014 61.300 -0.027 0.000 1.110 64 I CB 0.335 38.326 38.000 -0.015 0.000 1.085 64 I HN -0.232 nan 8.210 nan 0.000 0.398 65 I N 3.038 123.626 120.570 0.030 0.000 2.315 65 I HA 0.244 4.420 4.170 0.010 0.000 0.291 65 I C -0.474 175.673 176.117 0.050 0.000 1.006 65 I CA -0.487 60.841 61.300 0.045 0.000 1.265 65 I CB 0.684 38.711 38.000 0.044 0.000 1.387 65 I HN 0.003 nan 8.210 nan 0.000 0.475 66 D N 4.973 125.410 120.400 0.061 0.000 2.493 66 D HA 0.135 4.781 4.640 0.010 0.000 0.240 66 D C 0.137 176.457 176.300 0.033 0.000 1.142 66 D CA 0.616 54.652 54.000 0.060 0.000 0.872 66 D CB 0.809 41.653 40.800 0.073 0.000 1.173 66 D HN 0.568 nan 8.370 nan 0.000 0.467 67 T N -1.801 112.762 114.554 0.015 0.000 2.886 67 T HA 0.629 4.985 4.350 0.010 0.000 0.292 67 T C 0.671 175.354 174.700 -0.029 0.000 1.012 67 T CA -0.909 61.193 62.100 0.003 0.000 0.982 67 T CB 1.939 70.816 68.868 0.015 0.000 1.018 67 T HN 0.163 nan 8.240 nan 0.000 0.451 68 A N 2.465 125.268 122.820 -0.028 0.000 2.021 68 A HA 0.044 4.370 4.320 0.010 0.000 0.216 68 A C 2.021 179.573 177.584 -0.053 0.000 1.163 68 A CA 0.904 52.911 52.037 -0.051 0.000 0.676 68 A CB -0.485 18.493 19.000 -0.035 0.000 0.818 68 A HN 0.895 nan 8.150 nan 0.000 0.453 69 N N -1.094 117.587 118.700 -0.030 0.000 2.299 69 N HA 0.152 4.898 4.740 0.010 0.000 0.187 69 N C 0.104 175.601 175.510 -0.021 0.000 1.099 69 N CA 0.185 53.220 53.050 -0.024 0.000 0.867 69 N CB 0.089 38.571 38.487 -0.007 0.000 0.974 69 N HN 0.427 nan 8.380 nan 0.000 0.477 70 M N -0.004 119.585 119.600 -0.020 0.000 2.501 70 M HA 0.460 4.946 4.480 0.010 0.000 0.293 70 M C -2.823 173.463 176.300 -0.023 0.000 1.192 70 M CA -1.977 53.319 55.300 -0.006 0.000 0.886 70 M CB 2.998 35.615 32.600 0.028 0.000 1.710 70 M HN -0.312 nan 8.290 nan 0.000 0.457 71 P HA 0.116 nan 4.420 nan 0.000 0.270 71 P C -0.914 176.404 177.300 0.031 0.000 1.223 71 P CA -0.028 63.063 63.100 -0.014 0.000 0.785 71 P CB 0.494 32.209 31.700 0.024 0.000 0.923 72 T N 1.413 116.014 114.554 0.077 0.000 3.009 72 T HA 0.172 4.528 4.350 0.010 0.000 0.346 72 T C 0.361 175.189 174.700 0.212 0.000 1.092 72 T CA -0.306 61.868 62.100 0.123 0.000 1.080 72 T CB 0.188 69.141 68.868 0.142 0.000 1.037 72 T HN 0.339 nan 8.240 nan 0.000 0.487 73 E N 3.066 123.339 120.200 0.122 0.000 2.479 73 E HA 0.068 4.424 4.350 0.010 0.000 0.193 73 E C 0.749 177.322 176.600 -0.045 0.000 1.049 73 E CA -0.148 56.327 56.400 0.125 0.000 0.870 73 E CB 0.008 29.767 29.700 0.098 0.000 0.944 73 E HN 0.491 nan 8.360 nan 0.000 0.492 74 M N -0.959 118.542 119.600 -0.164 0.000 2.763 74 M HA -0.244 4.243 4.480 0.010 0.000 0.178 74 M C 1.086 177.126 176.300 -0.434 0.000 0.620 74 M CA 1.342 56.414 55.300 -0.379 0.000 0.594 74 M CB -2.877 29.280 32.600 -0.738 0.000 2.167 74 M HN 0.462 nan 8.290 nan 0.000 0.512 75 G N 0.233 108.887 108.800 -0.243 0.000 2.179 75 G HA2 -0.247 3.719 3.960 0.010 0.000 0.257 75 G HA3 -0.247 3.719 3.960 0.010 0.000 0.257 75 G C 0.087 174.836 174.900 -0.252 0.000 1.010 75 G CA 1.042 46.017 45.100 -0.208 0.000 0.736 75 G HN 1.102 nan 8.290 nan 0.000 0.513 76 S N -1.439 114.097 115.700 -0.273 0.000 2.536 76 S HA 0.585 5.061 4.470 0.010 0.000 0.287 76 S C 1.076 175.673 174.600 -0.006 0.000 1.101 76 S CA 0.208 58.294 58.200 -0.190 0.000 0.950 76 S CB 1.467 64.417 63.200 -0.417 0.000 1.056 76 S HN 0.265 nan 8.310 nan 0.000 0.481 77 E N 2.658 122.873 120.200 0.025 0.000 2.153 77 E HA -0.100 4.256 4.350 0.010 0.000 0.194 77 E C 1.434 178.069 176.600 0.059 0.000 0.988 77 E CA 1.263 57.689 56.400 0.044 0.000 0.811 77 E CB -0.206 29.514 29.700 0.034 0.000 0.746 77 E HN 0.708 nan 8.360 nan 0.000 0.466 78 I N -0.007 120.617 120.570 0.089 0.000 2.315 78 I HA -0.267 3.909 4.170 0.010 0.000 0.251 78 I C 1.049 177.105 176.117 -0.101 0.000 1.125 78 I CA 1.243 62.547 61.300 0.007 0.000 1.392 78 I CB -0.078 38.018 38.000 0.161 0.000 1.065 78 I HN 0.143 nan 8.210 nan 0.000 0.424 79 Y N 0.228 120.542 120.300 0.023 0.000 2.720 79 Y HA 0.282 4.838 4.550 0.011 0.000 0.277 79 Y C 0.937 176.910 175.900 0.122 0.000 1.144 79 Y CA -0.663 57.474 58.100 0.063 0.000 1.221 79 Y CB -0.163 38.316 38.460 0.031 0.000 1.163 79 Y HN -0.014 nan 8.280 nan 0.000 0.537 80 R N 0.668 121.270 120.500 0.170 0.000 2.502 80 R HA 0.204 4.550 4.340 0.010 0.000 0.292 80 R C 1.273 177.669 176.300 0.159 0.000 0.998 80 R CA 1.378 57.559 56.100 0.135 0.000 1.056 80 R CB -0.125 30.223 30.300 0.080 0.000 0.939 80 R HN 0.672 nan 8.270 nan 0.000 0.411 81 G N 4.212 113.102 108.800 0.149 0.000 2.189 81 G HA2 -0.294 3.672 3.960 0.010 0.000 0.267 81 G HA3 -0.294 3.672 3.960 0.010 0.000 0.267 81 G C 0.074 175.077 174.900 0.173 0.000 0.975 81 G CA 0.229 45.404 45.100 0.126 0.000 0.644 81 G HN 0.812 nan 8.290 nan 0.000 0.537 82 W N 1.394 122.739 121.300 0.075 0.000 2.347 82 W HA 0.507 5.172 4.660 0.010 0.000 0.333 82 W C 0.041 176.604 176.519 0.073 0.000 1.383 82 W CA 0.186 57.587 57.345 0.093 0.000 1.283 82 W CB 0.657 30.250 29.460 0.222 0.000 1.253 82 W HN 0.203 nan 8.180 nan 0.000 0.563 83 Q N 8.425 127.703 119.800 -0.871 0.000 2.413 83 Q HA 0.382 4.728 4.340 0.010 0.000 0.258 83 Q C -2.438 172.960 176.000 -1.002 0.000 1.037 83 Q CA -2.220 53.149 55.803 -0.725 0.000 0.764 83 Q CB 1.251 29.759 28.738 -0.384 0.000 1.217 83 Q HN 0.149 nan 8.270 nan 0.000 0.490 84 P HA 0.093 nan 4.420 nan 0.000 0.269 84 P C -0.123 177.019 177.300 -0.263 0.000 1.215 84 P CA -0.179 62.678 63.100 -0.407 0.000 0.780 84 P CB 0.928 32.563 31.700 -0.108 0.000 0.898 85 R N 1.833 122.238 120.500 -0.158 0.000 2.119 85 R HA 0.013 4.359 4.340 0.010 0.000 0.222 85 R C 0.415 176.681 176.300 -0.058 0.000 1.088 85 R CA 1.383 57.422 56.100 -0.101 0.000 0.984 85 R CB -0.438 29.830 30.300 -0.054 0.000 0.884 85 R HN 0.595 nan 8.270 nan 0.000 0.447 86 S N -0.878 114.804 115.700 -0.031 0.000 2.677 86 S HA 0.478 4.955 4.470 0.010 0.000 0.304 86 S C -1.039 173.559 174.600 -0.004 0.000 1.108 86 S CA -1.146 57.047 58.200 -0.012 0.000 0.944 86 S CB 1.877 65.080 63.200 0.004 0.000 1.127 86 S HN 0.063 nan 8.310 nan 0.000 0.511 87 D N 1.190 121.591 120.400 0.002 0.000 2.255 87 D HA 0.524 5.170 4.640 0.010 0.000 0.249 87 D C 0.327 176.639 176.300 0.020 0.000 1.078 87 D CA 0.002 54.009 54.000 0.010 0.000 0.896 87 D CB 1.627 42.433 40.800 0.010 0.000 1.194 87 D HN 0.824 nan 8.370 nan 0.000 0.429 88 A N 3.492 126.329 122.820 0.028 0.000 2.445 88 A HA 0.215 4.541 4.320 0.010 0.000 0.242 88 A C -1.383 176.216 177.584 0.026 0.000 1.075 88 A CA -0.789 51.267 52.037 0.033 0.000 0.777 88 A CB 0.139 19.163 19.000 0.040 0.000 1.013 88 A HN 0.331 nan 8.150 nan 0.000 0.493 89 P HA -0.194 nan 4.420 nan 0.000 0.217 89 P C 1.541 178.852 177.300 0.018 0.000 1.151 89 P CA 2.159 65.270 63.100 0.020 0.000 0.849 89 P CB -0.225 31.486 31.700 0.019 0.000 0.787 90 V N -3.774 116.152 119.914 0.021 0.000 2.515 90 V HA -0.153 3.973 4.120 0.010 0.000 0.250 90 V C 2.087 178.192 176.094 0.018 0.000 1.058 90 V CA 1.637 63.948 62.300 0.018 0.000 1.064 90 V CB -1.715 30.121 31.823 0.021 0.000 0.675 90 V HN -0.049 nan 8.190 nan 0.000 0.461 91 V N -0.190 119.737 119.914 0.022 0.000 2.427 91 V HA -0.166 3.960 4.120 0.010 0.000 0.248 91 V C 2.726 178.830 176.094 0.017 0.000 1.051 91 V CA 2.174 64.487 62.300 0.021 0.000 1.048 91 V CB -0.549 31.288 31.823 0.024 0.000 0.666 91 V HN 0.398 nan 8.190 nan 0.000 0.456 92 M N -1.104 118.505 119.600 0.016 0.000 2.229 92 M HA -0.097 4.389 4.480 0.010 0.000 0.264 92 M C 2.165 178.472 176.300 0.012 0.000 1.063 92 M CA 1.719 57.027 55.300 0.013 0.000 1.114 92 M CB -0.947 31.661 32.600 0.013 0.000 1.387 92 M HN 0.329 nan 8.290 nan 0.000 0.420 93 M N -0.386 119.221 119.600 0.012 0.000 2.117 93 M HA -0.217 4.269 4.480 0.010 0.000 0.262 93 M C 2.141 178.445 176.300 0.007 0.000 1.065 93 M CA 1.483 56.789 55.300 0.010 0.000 1.114 93 M CB -0.556 32.048 32.600 0.007 0.000 1.361 93 M HN 0.203 nan 8.290 nan 0.000 0.408 94 L N -0.150 121.078 121.223 0.007 0.000 2.005 94 L HA -0.204 4.142 4.340 0.010 0.000 0.207 94 L C 2.561 179.436 176.870 0.009 0.000 1.072 94 L CA 1.341 56.184 54.840 0.006 0.000 0.744 94 L CB -0.658 41.407 42.059 0.009 0.000 0.895 94 L HN 0.251 nan 8.230 nan 0.000 0.433 95 K N 0.120 120.527 120.400 0.011 0.000 2.032 95 K HA -0.177 4.149 4.320 0.010 0.000 0.209 95 K C 2.195 178.801 176.600 0.011 0.000 1.048 95 K CA 1.374 57.668 56.287 0.012 0.000 0.927 95 K CB -0.247 32.261 32.500 0.013 0.000 0.712 95 K HN 0.270 nan 8.250 nan 0.000 0.441 96 R N 0.366 120.872 120.500 0.011 0.000 2.200 96 R HA -0.086 4.261 4.340 0.010 0.000 0.234 96 R C 2.016 178.322 176.300 0.011 0.000 1.127 96 R CA 1.071 57.178 56.100 0.011 0.000 0.989 96 R CB -0.204 30.103 30.300 0.011 0.000 0.869 96 R HN 0.185 nan 8.270 nan 0.000 0.459 97 A N -0.219 122.607 122.820 0.010 0.000 2.251 97 A HA 0.236 4.562 4.320 0.010 0.000 0.209 97 A C 1.405 178.994 177.584 0.009 0.000 1.187 97 A CA 0.753 52.796 52.037 0.009 0.000 0.823 97 A CB 0.122 19.126 19.000 0.007 0.000 0.846 97 A HN 0.427 nan 8.150 nan 0.000 0.486 98 G N -2.049 106.756 108.800 0.009 0.000 2.159 98 G HA2 0.112 4.078 3.960 0.010 0.000 0.227 98 G HA3 0.112 4.078 3.960 0.010 0.000 0.227 98 G C 0.484 175.389 174.900 0.009 0.000 0.986 98 G CA 0.247 45.353 45.100 0.009 0.000 0.651 98 G HN 1.500 nan 8.290 nan 0.000 0.523 99 A N -0.233 122.592 122.820 0.008 0.000 2.386 99 A HA 0.688 5.014 4.320 0.010 0.000 0.246 99 A C 0.636 178.227 177.584 0.011 0.000 1.089 99 A CA 1.178 53.219 52.037 0.007 0.000 0.790 99 A CB 0.428 19.432 19.000 0.006 0.000 1.042 99 A HN 0.785 nan 8.150 nan 0.000 0.497 100 T N 2.497 117.057 114.554 0.009 0.000 2.772 100 T HA 0.383 4.739 4.350 0.010 0.000 0.288 100 T C -0.051 174.661 174.700 0.021 0.000 0.994 100 T CA -0.210 61.900 62.100 0.015 0.000 0.951 100 T CB 0.374 69.247 68.868 0.009 0.000 0.933 100 T HN 0.366 nan 8.240 nan 0.000 0.447 101 I N 4.755 125.346 120.570 0.034 0.000 2.311 101 I HA 0.174 4.351 4.170 0.010 0.000 0.297 101 I C 1.305 177.463 176.117 0.068 0.000 1.131 101 I CA -0.111 61.219 61.300 0.050 0.000 1.289 101 I CB -0.321 37.708 38.000 0.048 0.000 1.446 101 I HN 0.745 nan 8.210 nan 0.000 0.524 102 I N 4.343 124.953 120.570 0.067 0.000 3.059 102 I HA 0.143 4.319 4.170 0.010 0.000 0.270 102 I C 0.935 177.140 176.117 0.147 0.000 1.238 102 I CA 0.442 61.781 61.300 0.065 0.000 1.478 102 I CB 0.395 38.348 38.000 -0.079 0.000 1.097 102 I HN 0.696 nan 8.210 nan 0.000 0.455 103 G N 0.205 109.142 108.800 0.228 0.000 2.316 103 G HA2 0.174 4.141 3.960 0.010 0.000 0.296 103 G HA3 0.174 4.141 3.960 0.010 0.000 0.296 103 G C -1.807 173.291 174.900 0.330 0.000 1.399 103 G CA -0.850 44.449 45.100 0.332 0.000 0.833 103 G HN -0.189 nan 8.290 nan 0.000 0.565 104 K N 1.480 122.050 120.400 0.283 0.000 2.213 104 K HA 0.591 4.917 4.320 0.010 0.000 0.270 104 K C 0.445 177.050 176.600 0.009 0.000 1.002 104 K CA -0.471 55.886 56.287 0.115 0.000 0.868 104 K CB 1.330 33.881 32.500 0.085 0.000 1.093 104 K HN 0.855 nan 8.250 nan 0.000 0.454 105 T N -1.408 113.026 114.554 -0.200 0.000 2.922 105 T HA 0.233 4.589 4.350 0.010 0.000 0.285 105 T C 0.573 175.148 174.700 -0.208 0.000 1.005 105 T CA -0.787 61.066 62.100 -0.411 0.000 1.061 105 T CB 0.624 69.171 68.868 -0.535 0.000 1.007 105 T HN 0.562 nan 8.240 nan 0.000 0.502 106 T N 0.026 114.467 114.554 -0.189 0.000 2.937 106 T HA 0.371 4.727 4.350 0.010 0.000 0.316 106 T C 0.194 174.834 174.700 -0.100 0.000 1.079 106 T CA -0.490 61.547 62.100 -0.104 0.000 1.131 106 T CB 0.529 69.355 68.868 -0.070 0.000 1.000 106 T HN 0.948 nan 8.240 nan 0.000 0.549 107 T N 1.521 116.029 114.554 -0.076 0.000 2.909 107 T HA 0.576 4.932 4.350 0.010 0.000 0.299 107 T C 0.204 174.862 174.700 -0.069 0.000 1.073 107 T CA -0.400 61.660 62.100 -0.066 0.000 0.999 107 T CB 1.326 70.152 68.868 -0.070 0.000 1.098 107 T HN 1.121 nan 8.240 nan 0.000 0.477 108 T N 1.891 116.418 114.554 -0.045 0.000 2.802 108 T HA 0.537 4.894 4.350 0.010 0.000 0.305 108 T C 0.809 175.448 174.700 -0.101 0.000 1.053 108 T CA -0.354 61.720 62.100 -0.043 0.000 1.058 108 T CB 0.138 69.006 68.868 -0.001 0.000 0.988 108 T HN 1.002 nan 8.240 nan 0.000 0.539 109 A N 1.547 124.301 122.820 -0.111 0.000 2.553 109 A HA 0.388 4.714 4.320 0.010 0.000 0.258 109 A C 0.533 178.017 177.584 -0.166 0.000 1.069 109 A CA -0.422 51.480 52.037 -0.224 0.000 0.767 109 A CB -1.525 17.422 19.000 -0.087 0.000 0.997 109 A HN 1.059 nan 8.150 nan 0.000 0.512 110 F N 0.379 120.250 119.950 -0.132 0.000 3.100 110 F HA -0.270 4.263 4.527 0.010 0.000 0.283 110 F C 1.365 177.000 175.800 -0.274 0.000 0.900 110 F CA 1.369 59.242 58.000 -0.210 0.000 1.010 110 F CB -1.983 36.868 39.000 -0.248 0.000 1.029 110 F HN 1.838 nan 8.300 nan 0.000 0.637 111 A N -1.060 121.717 122.820 -0.070 0.000 2.822 111 A HA -0.113 4.213 4.320 0.010 0.000 0.287 111 A C 0.940 178.529 177.584 0.008 0.000 1.479 111 A CA 1.228 53.264 52.037 -0.002 0.000 0.779 111 A CB -1.650 17.399 19.000 0.081 0.000 1.022 111 A HN 0.835 nan 8.150 nan 0.000 0.532 112 S N -1.452 114.226 115.700 -0.037 0.000 3.124 112 S HA 0.619 5.095 4.470 0.010 0.000 0.234 112 S C 1.541 176.198 174.600 0.096 0.000 1.045 112 S CA -0.010 58.216 58.200 0.044 0.000 1.200 112 S CB 0.468 63.626 63.200 -0.071 0.000 1.186 112 S HN 0.562 nan 8.310 nan 0.000 0.617 113 R N 0.773 121.330 120.500 0.094 0.000 2.246 113 R HA 0.201 4.547 4.340 0.010 0.000 0.199 113 R C -0.458 175.879 176.300 0.062 0.000 0.984 113 R CA 0.272 56.424 56.100 0.086 0.000 1.015 113 R CB -0.375 29.978 30.300 0.089 0.000 0.930 113 R HN 0.518 nan 8.270 nan 0.000 0.475 114 D N 3.822 124.249 120.400 0.045 0.000 2.382 114 D HA 0.104 4.750 4.640 0.010 0.000 0.259 114 D C -2.248 174.067 176.300 0.025 0.000 1.224 114 D CA -1.055 52.965 54.000 0.032 0.000 0.894 114 D CB 1.026 41.840 40.800 0.024 0.000 1.127 114 D HN -0.081 nan 8.370 nan 0.000 0.487 115 P HA -0.064 nan 4.420 nan 0.000 0.266 115 P C 0.371 177.677 177.300 0.011 0.000 1.193 115 P CA 0.156 63.272 63.100 0.027 0.000 0.770 115 P CB 0.602 32.319 31.700 0.028 0.000 0.836 116 T N -0.968 113.592 114.554 0.009 0.000 2.888 116 T HA 0.558 4.915 4.350 0.010 0.000 0.283 116 T C 1.057 175.759 174.700 0.003 0.000 1.013 116 T CA -0.173 61.925 62.100 -0.003 0.000 0.938 116 T CB 0.675 69.537 68.868 -0.009 0.000 1.298 116 T HN 0.219 nan 8.240 nan 0.000 0.580 117 A N -0.068 122.750 122.820 -0.003 0.000 2.251 117 A HA 0.330 4.657 4.320 0.010 0.000 0.209 117 A C 1.207 178.824 177.584 0.056 0.000 1.187 117 A CA -0.200 51.832 52.037 -0.009 0.000 0.823 117 A CB -0.987 17.966 19.000 -0.080 0.000 0.846 117 A HN 0.824 nan 8.150 nan 0.000 0.486 118 T N 1.171 115.763 114.554 0.064 0.000 2.946 118 T HA 0.385 4.741 4.350 0.010 0.000 0.311 118 T C -0.054 174.697 174.700 0.084 0.000 1.063 118 T CA 0.669 62.821 62.100 0.087 0.000 1.139 118 T CB 0.371 69.252 68.868 0.022 0.000 0.994 118 T HN 0.253 nan 8.240 nan 0.000 0.547 119 L N 2.434 123.709 121.223 0.086 0.000 2.319 119 L HA 0.483 4.829 4.340 0.010 0.000 0.267 119 L C 0.610 177.505 176.870 0.042 0.000 1.011 119 L CA -1.245 53.637 54.840 0.070 0.000 0.818 119 L CB 1.256 43.364 42.059 0.082 0.000 1.316 119 L HN 0.513 nan 8.230 nan 0.000 0.432 120 N N 1.748 120.486 118.700 0.065 0.000 2.475 120 N HA 0.107 4.853 4.740 0.010 0.000 0.267 120 N C -1.998 173.520 175.510 0.014 0.000 1.169 120 N CA -1.285 51.806 53.050 0.067 0.000 0.947 120 N CB 1.774 40.329 38.487 0.114 0.000 1.061 120 N HN 0.287 nan 8.380 nan 0.000 0.466 121 P HA -0.081 nan 4.420 nan 0.000 0.220 121 P C 0.601 177.754 177.300 -0.245 0.000 1.148 121 P CA 1.242 64.230 63.100 -0.187 0.000 0.803 121 P CB 0.143 31.670 31.700 -0.288 0.000 0.782 122 H N -2.621 116.442 119.070 -0.012 0.000 2.544 122 H HA 0.179 4.741 4.556 0.010 0.000 0.269 122 H C 0.473 175.782 175.328 -0.031 0.000 0.970 122 H CA 0.778 56.811 56.048 -0.026 0.000 1.219 122 H CB 0.220 29.959 29.762 -0.038 0.000 1.421 122 H HN 0.140 nan 8.280 nan 0.000 0.555 123 N N 0.019 118.766 118.700 0.079 0.000 2.976 123 N HA -0.040 4.706 4.740 0.010 0.000 0.249 123 N C 0.154 175.731 175.510 0.111 0.000 1.258 123 N CA 0.030 53.125 53.050 0.076 0.000 0.864 123 N CB 0.871 39.377 38.487 0.033 0.000 1.551 123 N HN -0.186 nan 8.380 nan 0.000 0.607 124 T N 0.761 115.359 114.554 0.073 0.000 2.918 124 T HA -0.081 4.276 4.350 0.010 0.000 0.271 124 T C 1.462 176.208 174.700 0.078 0.000 1.104 124 T CA 1.736 63.873 62.100 0.063 0.000 1.114 124 T CB -0.026 68.865 68.868 0.038 0.000 0.855 124 T HN 0.594 nan 8.240 nan 0.000 0.518 125 G N -0.242 108.624 108.800 0.109 0.000 3.141 125 G HA2 0.088 4.055 3.960 0.010 0.000 0.218 125 G HA3 0.088 4.055 3.960 0.010 0.000 0.218 125 G C 0.253 175.109 174.900 -0.073 0.000 1.170 125 G CA -0.220 44.901 45.100 0.036 0.000 0.769 125 G HN 0.465 nan 8.290 nan 0.000 0.546 126 H N -0.499 118.567 119.070 -0.006 0.000 2.731 126 H HA 0.402 4.965 4.556 0.011 0.000 0.368 126 H C -0.552 174.766 175.328 -0.016 0.000 1.168 126 H CA -0.592 55.439 56.048 -0.028 0.000 1.181 126 H CB 2.107 31.837 29.762 -0.053 0.000 1.743 126 H HN 0.111 nan 8.280 nan 0.000 0.547 127 S N 1.777 117.521 115.700 0.074 0.000 2.576 127 S HA 0.081 4.557 4.470 0.010 0.000 0.276 127 S C -1.642 173.024 174.600 0.109 0.000 1.339 127 S CA -1.141 57.102 58.200 0.072 0.000 1.039 127 S CB 0.660 63.900 63.200 0.066 0.000 0.902 127 S HN 0.538 nan 8.310 nan 0.000 0.516 128 P HA 0.268 nan 4.420 nan 0.000 0.261 128 P C 0.758 178.228 177.300 0.283 0.000 1.268 128 P CA 0.517 63.718 63.100 0.168 0.000 0.833 128 P CB -0.460 31.285 31.700 0.075 0.000 1.231 129 G N -0.687 108.333 108.800 0.366 0.000 2.698 129 G HA2 0.211 4.177 3.960 0.010 0.000 0.225 129 G HA3 0.211 4.177 3.960 0.010 0.000 0.225 129 G C -0.387 174.617 174.900 0.174 0.000 1.345 129 G CA -0.647 44.695 45.100 0.402 0.000 0.871 129 G HN 0.585 nan 8.290 nan 0.000 0.540 130 G N -2.535 106.337 108.800 0.119 0.000 2.608 130 G HA2 0.754 4.720 3.960 0.010 0.000 0.291 130 G HA3 0.754 4.720 3.960 0.010 0.000 0.291 130 G C 0.704 175.660 174.900 0.094 0.000 1.425 130 G CA 0.851 46.004 45.100 0.089 0.000 0.787 130 G HN 2.083 nan 8.290 nan 0.000 0.484 131 S N -1.309 114.454 115.700 0.106 0.000 2.524 131 S HA 0.101 4.578 4.470 0.010 0.000 0.216 131 S C 1.214 175.844 174.600 0.050 0.000 0.987 131 S CA 0.782 59.030 58.200 0.080 0.000 0.909 131 S CB 0.272 63.528 63.200 0.094 0.000 0.781 131 S HN 0.418 nan 8.310 nan 0.000 0.521 132 S N 2.700 118.443 115.700 0.072 0.000 3.122 132 S HA 0.255 4.731 4.470 0.010 0.000 0.249 132 S C 1.209 175.735 174.600 -0.123 0.000 1.334 132 S CA -0.221 57.984 58.200 0.010 0.000 1.251 132 S CB -0.438 62.857 63.200 0.159 0.000 1.034 132 S HN 0.520 nan 8.310 nan 0.000 0.478 133 S N 2.376 118.030 115.700 -0.076 0.000 2.369 133 S HA -0.179 4.297 4.470 0.010 0.000 0.225 133 S C 2.334 176.827 174.600 -0.179 0.000 1.043 133 S CA 1.672 59.820 58.200 -0.087 0.000 1.074 133 S CB -0.821 62.359 63.200 -0.033 0.000 0.962 133 S HN 0.741 nan 8.310 nan 0.000 0.433 134 G N 0.745 109.418 108.800 -0.212 0.000 2.422 134 G HA2 -0.158 3.808 3.960 0.010 0.000 0.218 134 G HA3 -0.158 3.808 3.960 0.010 0.000 0.218 134 G C 1.587 176.225 174.900 -0.435 0.000 1.146 134 G CA 1.114 46.030 45.100 -0.307 0.000 0.769 134 G HN 0.510 nan 8.290 nan 0.000 0.547 135 S N 0.869 116.276 115.700 -0.488 0.000 2.356 135 S HA -0.013 4.463 4.470 0.010 0.000 0.223 135 S C 2.806 176.910 174.600 -0.827 0.000 1.032 135 S CA 1.259 59.077 58.200 -0.636 0.000 1.005 135 S CB -0.372 62.421 63.200 -0.680 0.000 0.867 135 S HN 0.583 nan 8.310 nan 0.000 0.449 136 A N 1.547 123.796 122.820 -0.952 0.000 1.858 136 A HA 0.122 4.448 4.320 0.010 0.000 0.216 136 A C 2.368 179.795 177.584 -0.261 0.000 1.190 136 A CA 1.750 53.402 52.037 -0.641 0.000 0.617 136 A CB -1.197 17.607 19.000 -0.327 0.000 0.827 136 A HN 0.517 nan 8.150 nan 0.000 0.443 137 A N -0.228 122.464 122.820 -0.213 0.000 1.933 137 A HA 0.162 4.488 4.320 0.010 0.000 0.218 137 A C 2.492 179.994 177.584 -0.137 0.000 1.175 137 A CA 2.133 54.093 52.037 -0.128 0.000 0.628 137 A CB -0.981 17.959 19.000 -0.101 0.000 0.814 137 A HN 1.041 nan 8.150 nan 0.000 0.444 138 A N -0.626 122.078 122.820 -0.193 0.000 1.877 138 A HA 0.009 4.335 4.320 0.010 0.000 0.216 138 A C 2.226 179.765 177.584 -0.077 0.000 1.186 138 A CA 1.781 53.744 52.037 -0.123 0.000 0.620 138 A CB -0.911 17.956 19.000 -0.223 0.000 0.822 138 A HN 0.386 nan 8.150 nan 0.000 0.443 139 V N -0.120 119.733 119.914 -0.103 0.000 2.358 139 V HA -0.145 3.982 4.120 0.010 0.000 0.246 139 V C 2.775 178.855 176.094 -0.023 0.000 1.047 139 V CA 1.880 64.157 62.300 -0.038 0.000 1.035 139 V CB -1.314 30.513 31.823 0.006 0.000 0.658 139 V HN 0.616 nan 8.190 nan 0.000 0.452 140 G N -0.469 108.310 108.800 -0.035 0.000 2.422 140 G HA2 -0.120 3.847 3.960 0.010 0.000 0.218 140 G HA3 -0.120 3.847 3.960 0.010 0.000 0.218 140 G C 1.517 176.344 174.900 -0.120 0.000 1.140 140 G CA 0.816 45.900 45.100 -0.028 0.000 0.775 140 G HN 0.615 nan 8.290 nan 0.000 0.545 141 A N -0.246 122.507 122.820 -0.112 0.000 2.238 141 A HA 0.467 4.793 4.320 0.010 0.000 0.208 141 A C 1.960 179.499 177.584 -0.075 0.000 1.177 141 A CA 1.229 53.195 52.037 -0.118 0.000 0.804 141 A CB -0.460 18.485 19.000 -0.092 0.000 0.823 141 A HN 1.554 nan 8.150 nan 0.000 0.482 142 G N -1.090 107.679 108.800 -0.052 0.000 2.160 142 G HA2 -0.315 3.651 3.960 0.010 0.000 0.244 142 G HA3 -0.315 3.651 3.960 0.010 0.000 0.244 142 G C 0.712 175.596 174.900 -0.028 0.000 1.022 142 G CA 0.673 45.752 45.100 -0.034 0.000 0.741 142 G HN 0.398 nan 8.290 nan 0.000 0.508 143 M N -0.621 118.969 119.600 -0.016 0.000 2.287 143 M HA 0.308 4.794 4.480 0.010 0.000 0.266 143 M C 1.407 177.700 176.300 -0.012 0.000 1.079 143 M CA 1.450 56.746 55.300 -0.008 0.000 1.146 143 M CB 0.086 32.722 32.600 0.059 0.000 1.374 143 M HN 0.574 nan 8.290 nan 0.000 0.435 144 I N -3.681 116.893 120.570 0.007 0.000 2.894 144 I HA 0.380 4.556 4.170 0.010 0.000 0.302 144 I C -2.444 173.672 176.117 -0.002 0.000 1.188 144 I CA -2.113 59.189 61.300 0.003 0.000 1.014 144 I CB 2.021 40.050 38.000 0.048 0.000 1.242 144 I HN -0.231 nan 8.210 nan 0.000 0.430 145 P HA 0.160 nan 4.420 nan 0.000 0.240 145 P C -0.221 177.080 177.300 0.002 0.000 1.190 145 P CA 0.504 63.598 63.100 -0.009 0.000 0.781 145 P CB 0.805 32.494 31.700 -0.018 0.000 0.931 146 L N -0.857 120.374 121.223 0.013 0.000 2.556 146 L HA 0.752 5.099 4.340 0.010 0.000 0.257 146 L C -2.042 174.856 176.870 0.046 0.000 0.955 146 L CA -0.882 53.977 54.840 0.031 0.000 0.850 146 L CB 2.133 44.198 42.059 0.011 0.000 1.398 146 L HN -0.090 nan 8.230 nan 0.000 0.412 147 A N 3.799 126.676 122.820 0.094 0.000 2.574 147 A HA 0.780 5.106 4.320 0.010 0.000 0.297 147 A C -2.037 175.666 177.584 0.199 0.000 1.062 147 A CA -0.535 51.554 52.037 0.088 0.000 0.686 147 A CB 1.367 20.354 19.000 -0.022 0.000 1.285 147 A HN 0.658 nan 8.150 nan 0.000 0.403 148 L N 1.430 122.733 121.223 0.134 0.000 2.334 148 L HA 0.790 5.136 4.340 0.010 0.000 0.275 148 L C 0.824 177.820 176.870 0.211 0.000 1.036 148 L CA -0.312 54.623 54.840 0.158 0.000 0.807 148 L CB 1.940 44.047 42.059 0.079 0.000 1.231 148 L HN 0.989 nan 8.230 nan 0.000 0.438 149 G N 0.954 109.918 108.800 0.273 0.000 3.021 149 G HA2 0.860 4.826 3.960 0.010 0.000 0.290 149 G HA3 0.860 4.826 3.960 0.010 0.000 0.290 149 G C -1.945 173.063 174.900 0.180 0.000 1.291 149 G CA -0.095 45.184 45.100 0.298 0.000 0.834 149 G HN 0.807 nan 8.290 nan 0.000 0.564 150 A N -1.090 121.836 122.820 0.177 0.000 2.612 150 A HA 0.803 5.129 4.320 0.010 0.000 0.293 150 A C -1.285 176.392 177.584 0.155 0.000 1.075 150 A CA -0.380 51.743 52.037 0.143 0.000 0.680 150 A CB 1.912 20.996 19.000 0.140 0.000 1.279 150 A HN 0.847 nan 8.150 nan 0.000 0.411 151 Q N 0.116 120.007 119.800 0.152 0.000 2.305 151 Q HA 0.636 4.982 4.340 0.010 0.000 0.271 151 Q C -0.535 175.564 176.000 0.165 0.000 1.046 151 Q CA -0.281 55.614 55.803 0.153 0.000 0.798 151 Q CB 2.037 30.851 28.738 0.126 0.000 1.286 151 Q HN 0.730 nan 8.270 nan 0.000 0.435 152 T N 1.398 116.046 114.554 0.157 0.000 3.098 152 T HA 0.243 4.599 4.350 0.010 0.000 0.246 152 T C 0.746 175.536 174.700 0.149 0.000 0.983 152 T CA 0.701 62.867 62.100 0.110 0.000 1.094 152 T CB 0.369 69.257 68.868 0.033 0.000 1.035 152 T HN 0.675 nan 8.240 nan 0.000 0.456 153 G N 0.550 109.418 108.800 0.113 0.000 2.613 153 G HA2 0.472 4.438 3.960 0.010 0.000 0.218 153 G HA3 0.472 4.438 3.960 0.010 0.000 0.218 153 G C 0.891 175.805 174.900 0.023 0.000 1.508 153 G CA 0.525 45.634 45.100 0.015 0.000 0.788 153 G HN 0.540 nan 8.290 nan 0.000 0.603 154 G N -0.021 108.816 108.800 0.061 0.000 5.021 154 G HA2 0.340 4.306 3.960 0.010 0.000 0.254 154 G HA3 0.340 4.306 3.960 0.010 0.000 0.254 154 G C 0.685 175.634 174.900 0.083 0.000 0.932 154 G CA 0.640 45.785 45.100 0.076 0.000 0.743 154 G HN 0.241 nan 8.290 nan 0.000 0.441 155 S N -0.063 115.705 115.700 0.113 0.000 2.595 155 S HA 0.010 4.486 4.470 0.010 0.000 0.235 155 S C 1.900 176.615 174.600 0.191 0.000 0.974 155 S CA 0.672 58.956 58.200 0.139 0.000 0.942 155 S CB 0.312 63.606 63.200 0.158 0.000 0.766 155 S HN 0.274 nan 8.310 nan 0.000 0.536 156 V N 0.446 120.445 119.914 0.141 0.000 2.950 156 V HA 0.107 4.233 4.120 0.010 0.000 0.231 156 V C 1.926 178.033 176.094 0.022 0.000 1.205 156 V CA 0.198 62.553 62.300 0.092 0.000 1.239 156 V CB -0.214 31.550 31.823 -0.098 0.000 1.050 156 V HN 0.318 nan 8.190 nan 0.000 0.498 157 I N 0.789 121.359 120.570 0.001 0.000 2.179 157 I HA -0.213 3.963 4.170 0.010 0.000 0.242 157 I C 2.567 178.685 176.117 0.002 0.000 1.088 157 I CA 1.866 63.165 61.300 -0.003 0.000 1.357 157 I CB -1.121 36.898 38.000 0.032 0.000 1.051 157 I HN 0.321 nan 8.210 nan 0.000 0.409 158 R N 1.265 121.748 120.500 -0.029 0.000 2.080 158 R HA -0.132 4.214 4.340 0.010 0.000 0.236 158 R C -0.446 175.677 176.300 -0.294 0.000 1.137 158 R CA 1.961 57.935 56.100 -0.210 0.000 0.943 158 R CB -1.083 29.067 30.300 -0.250 0.000 0.846 158 R HN 0.255 nan 8.270 nan 0.000 0.431 159 P HA -0.070 nan 4.420 nan 0.000 0.221 159 P C 0.720 178.132 177.300 0.186 0.000 1.150 159 P CA 1.672 64.811 63.100 0.066 0.000 0.800 159 P CB 0.034 31.807 31.700 0.121 0.000 0.787 160 A N 0.658 123.645 122.820 0.278 0.000 1.930 160 A HA 0.020 4.346 4.320 0.010 0.000 0.217 160 A C 2.485 180.167 177.584 0.164 0.000 1.175 160 A CA 1.863 54.080 52.037 0.299 0.000 0.627 160 A CB -1.422 17.710 19.000 0.220 0.000 0.815 160 A HN 0.223 nan 8.150 nan 0.000 0.443 161 A N -1.143 121.733 122.820 0.093 0.000 1.855 161 A HA -0.102 4.225 4.320 0.010 0.000 0.215 161 A C 2.133 179.838 177.584 0.201 0.000 1.191 161 A CA 1.374 53.467 52.037 0.093 0.000 0.613 161 A CB -0.953 18.071 19.000 0.040 0.000 0.829 161 A HN 0.652 nan 8.150 nan 0.000 0.442 162 Y N -1.010 119.335 120.300 0.075 0.000 2.207 162 Y HA -0.292 4.265 4.550 0.011 0.000 0.287 162 Y C 2.284 178.231 175.900 0.080 0.000 1.156 162 Y CA 0.802 58.941 58.100 0.064 0.000 1.182 162 Y CB -0.209 38.302 38.460 0.084 0.000 0.979 162 Y HN 0.371 nan 8.280 nan 0.000 0.521 163 C N -0.262 119.210 119.300 0.287 0.000 2.754 163 C HA 0.310 4.777 4.460 0.010 0.000 0.276 163 C C 1.622 176.800 174.990 0.312 0.000 1.264 163 C CA 0.501 59.695 59.018 0.294 0.000 1.700 163 C CB -0.755 27.095 27.740 0.183 0.000 1.885 163 C HN 0.785 nan 8.230 nan 0.000 0.607 164 G N 2.553 111.446 108.800 0.154 0.000 2.249 164 G HA2 -0.213 3.753 3.960 0.010 0.000 0.273 164 G HA3 -0.213 3.753 3.960 0.010 0.000 0.273 164 G C 0.128 175.103 174.900 0.124 0.000 1.036 164 G CA 0.807 45.958 45.100 0.084 0.000 0.824 164 G HN 0.693 nan 8.290 nan 0.000 0.504 165 T N -2.877 111.759 114.554 0.137 0.000 2.950 165 T HA 0.883 5.239 4.350 0.010 0.000 0.288 165 T C 0.450 175.202 174.700 0.085 0.000 1.035 165 T CA 0.327 62.500 62.100 0.122 0.000 1.028 165 T CB 2.275 71.252 68.868 0.182 0.000 1.109 165 T HN 1.697 nan 8.240 nan 0.000 0.514 166 A N 0.867 123.711 122.820 0.041 0.000 2.304 166 A HA 0.875 5.201 4.320 0.010 0.000 0.271 166 A C 0.340 177.903 177.584 -0.035 0.000 1.091 166 A CA -0.256 51.772 52.037 -0.015 0.000 0.812 166 A CB -0.155 18.812 19.000 -0.055 0.000 1.056 166 A HN 1.926 nan 8.150 nan 0.000 0.489 167 A N 0.268 123.018 122.820 -0.117 0.000 2.599 167 A HA 0.628 4.954 4.320 0.010 0.000 0.294 167 A C -1.207 176.237 177.584 -0.233 0.000 1.055 167 A CA -0.172 51.701 52.037 -0.274 0.000 0.683 167 A CB 0.583 19.295 19.000 -0.480 0.000 1.278 167 A HN 1.731 nan 8.150 nan 0.000 0.412 168 I N 0.651 121.059 120.570 -0.271 0.000 2.619 168 I HA 0.554 4.730 4.170 0.010 0.000 0.292 168 I C -0.797 175.222 176.117 -0.164 0.000 1.100 168 I CA -0.548 60.648 61.300 -0.173 0.000 1.043 168 I CB 1.780 39.703 38.000 -0.128 0.000 1.239 168 I HN 0.663 nan 8.210 nan 0.000 0.420 169 K N 8.950 129.299 120.400 -0.086 0.000 2.354 169 K HA 0.518 4.845 4.320 0.010 0.000 0.257 169 K C -2.650 173.959 176.600 0.015 0.000 1.062 169 K CA -1.737 54.535 56.287 -0.025 0.000 0.971 169 K CB 1.081 33.601 32.500 0.033 0.000 1.305 169 K HN 0.289 nan 8.250 nan 0.000 0.449 170 P HA -0.035 nan 4.420 nan 0.000 0.273 170 P C -0.601 176.726 177.300 0.046 0.000 1.258 170 P CA -0.190 62.920 63.100 0.018 0.000 0.802 170 P CB 0.469 32.172 31.700 0.007 0.000 1.040 171 S N -0.201 115.483 115.700 -0.026 0.000 2.560 171 S HA 0.053 4.530 4.470 0.010 0.000 0.284 171 S C 0.143 174.811 174.600 0.113 0.000 1.327 171 S CA -0.179 57.959 58.200 -0.104 0.000 1.055 171 S CB -0.582 62.247 63.200 -0.618 0.000 0.868 171 S HN 0.280 nan 8.310 nan 0.000 0.506 172 F N 3.668 123.740 119.950 0.204 0.000 2.635 172 F HA -0.030 4.502 4.527 0.008 0.000 0.379 172 F C 1.508 177.448 175.800 0.233 0.000 1.094 172 F CA 0.431 58.586 58.000 0.259 0.000 1.300 172 F CB -0.095 39.113 39.000 0.346 0.000 1.035 172 F HN 0.777 nan 8.300 nan 0.000 0.581 173 R N 2.504 122.688 120.500 -0.527 0.000 4.016 173 R HA -0.293 4.054 4.340 0.010 0.000 0.385 173 R C 1.475 177.695 176.300 -0.133 0.000 1.158 173 R CA 1.077 56.912 56.100 -0.442 0.000 1.117 173 R CB -1.690 28.303 30.300 -0.512 0.000 1.635 173 R HN 0.743 nan 8.270 nan 0.000 0.560 174 M N 0.786 120.354 119.600 -0.054 0.000 2.077 174 M HA -0.015 4.471 4.480 0.010 0.000 0.261 174 M C 0.597 176.893 176.300 -0.007 0.000 1.070 174 M CA 1.747 57.039 55.300 -0.013 0.000 1.125 174 M CB 0.033 32.635 32.600 0.003 0.000 1.339 174 M HN 0.213 nan 8.290 nan 0.000 0.409 175 L N 2.338 123.554 121.223 -0.011 0.000 2.307 175 L HA 0.320 4.666 4.340 0.010 0.000 0.282 175 L C -1.948 174.911 176.870 -0.019 0.000 1.051 175 L CA -1.984 52.852 54.840 -0.005 0.000 0.804 175 L CB 0.981 43.039 42.059 -0.001 0.000 1.197 175 L HN 0.137 nan 8.230 nan 0.000 0.431 176 P HA 0.050 nan 4.420 nan 0.000 0.271 176 P C 0.154 177.460 177.300 0.009 0.000 1.216 176 P CA -0.244 62.850 63.100 -0.010 0.000 0.776 176 P CB 0.899 32.600 31.700 0.001 0.000 0.881 177 T N -2.019 112.545 114.554 0.017 0.000 3.145 177 T HA 0.152 4.508 4.350 0.010 0.000 0.255 177 T C 0.656 175.391 174.700 0.059 0.000 1.039 177 T CA -0.334 61.797 62.100 0.052 0.000 0.928 177 T CB -0.487 68.432 68.868 0.084 0.000 1.029 177 T HN 0.087 nan 8.240 nan 0.000 0.554 178 V N 2.115 122.054 119.914 0.041 0.000 2.599 178 V HA 0.447 4.573 4.120 0.010 0.000 0.300 178 V C 1.691 177.815 176.094 0.049 0.000 1.034 178 V CA 1.126 63.451 62.300 0.041 0.000 1.115 178 V CB -0.086 31.754 31.823 0.029 0.000 0.934 178 V HN 0.842 nan 8.190 nan 0.000 0.485 179 G N 3.803 112.638 108.800 0.059 0.000 2.148 179 G HA2 -0.196 3.770 3.960 0.010 0.000 0.254 179 G HA3 -0.196 3.770 3.960 0.010 0.000 0.254 179 G C -0.037 174.905 174.900 0.070 0.000 0.981 179 G CA 0.038 45.178 45.100 0.067 0.000 0.670 179 G HN 0.872 nan 8.290 nan 0.000 0.528 180 V N 0.864 120.822 119.914 0.074 0.000 2.304 180 V HA 0.448 4.574 4.120 0.010 0.000 0.278 180 V C 0.689 176.839 176.094 0.093 0.000 1.018 180 V CA -1.097 61.251 62.300 0.081 0.000 0.814 180 V CB 1.428 33.304 31.823 0.090 0.000 1.021 180 V HN 0.390 nan 8.190 nan 0.000 0.440 181 K N 3.689 124.134 120.400 0.074 0.000 2.401 181 K HA -0.093 4.233 4.320 0.010 0.000 0.267 181 K C -0.105 176.574 176.600 0.131 0.000 1.140 181 K CA 0.449 56.781 56.287 0.075 0.000 1.199 181 K CB -0.474 32.040 32.500 0.025 0.000 0.822 181 K HN 0.777 nan 8.250 nan 0.000 0.488 182 C N 6.313 125.707 119.300 0.156 0.000 2.632 182 C HA 0.187 4.653 4.460 0.010 0.000 0.415 182 C C 1.183 176.334 174.990 0.267 0.000 1.332 182 C CA -0.480 58.675 59.018 0.228 0.000 1.874 182 C CB -0.954 26.945 27.740 0.264 0.000 2.596 182 C HN 0.965 nan 8.230 nan 0.000 0.590 183 Y N 2.943 123.316 120.300 0.122 0.000 2.447 183 Y HA 0.228 4.785 4.550 0.011 0.000 0.286 183 Y C 1.281 177.192 175.900 0.018 0.000 1.153 183 Y CA 0.472 58.610 58.100 0.063 0.000 1.241 183 Y CB 0.185 38.682 38.460 0.062 0.000 1.284 183 Y HN 0.636 nan 8.280 nan 0.000 0.520 184 S N -0.011 115.768 115.700 0.132 0.000 2.736 184 S HA 0.124 4.601 4.470 0.010 0.000 0.285 184 S C -0.329 174.286 174.600 0.026 0.000 1.163 184 S CA -0.799 57.325 58.200 -0.127 0.000 1.025 184 S CB -0.042 62.951 63.200 -0.346 0.000 1.030 184 S HN 0.494 nan 8.310 nan 0.000 0.486 185 W N 4.253 125.628 121.300 0.124 0.000 2.525 185 W HA 0.229 4.895 4.660 0.010 0.000 0.259 185 W C 1.393 178.074 176.519 0.271 0.000 1.253 185 W CA 0.734 58.189 57.345 0.183 0.000 1.262 185 W CB -0.546 29.005 29.460 0.152 0.000 1.122 185 W HN 0.684 nan 8.180 nan 0.000 0.607 186 A N 0.459 123.216 122.820 -0.104 0.000 2.123 186 A HA 0.175 4.502 4.320 0.010 0.000 0.214 186 A C 1.914 179.355 177.584 -0.238 0.000 1.152 186 A CA 1.067 53.060 52.037 -0.074 0.000 0.728 186 A CB -0.351 18.497 19.000 -0.255 0.000 0.814 186 A HN 0.460 nan 8.150 nan 0.000 0.464 187 L N -1.486 119.682 121.223 -0.091 0.000 2.515 187 L HA 0.162 4.508 4.340 0.010 0.000 0.202 187 L C -0.325 176.667 176.870 0.202 0.000 1.056 187 L CA -0.347 54.447 54.840 -0.076 0.000 0.847 187 L CB -0.452 41.522 42.059 -0.143 0.000 1.131 187 L HN 0.014 nan 8.230 nan 0.000 0.484 188 D N 2.118 122.664 120.400 0.243 0.000 2.772 188 D HA 0.043 4.689 4.640 0.010 0.000 0.227 188 D C -0.264 176.245 176.300 0.347 0.000 1.114 188 D CA 1.051 55.216 54.000 0.276 0.000 0.832 188 D CB 0.387 41.344 40.800 0.262 0.000 1.154 188 D HN 0.063 nan 8.370 nan 0.000 0.514 189 T N 1.557 116.272 114.554 0.269 0.000 2.991 189 T HA 0.324 4.680 4.350 0.010 0.000 0.303 189 T C 0.056 174.845 174.700 0.148 0.000 1.015 189 T CA -0.740 61.504 62.100 0.240 0.000 1.007 189 T CB 1.511 70.564 68.868 0.308 0.000 1.034 189 T HN -0.012 nan 8.240 nan 0.000 0.446 190 V N 2.450 122.424 119.914 0.100 0.000 2.963 190 V HA 0.668 4.795 4.120 0.010 0.000 0.306 190 V C 0.984 177.096 176.094 0.030 0.000 1.077 190 V CA 0.140 62.480 62.300 0.067 0.000 1.124 190 V CB 1.208 33.057 31.823 0.044 0.000 0.987 190 V HN 1.093 nan 8.190 nan 0.000 0.487 191 G N 2.834 111.637 108.800 0.004 0.000 2.694 191 G HA2 0.710 4.676 3.960 0.010 0.000 0.290 191 G HA3 0.710 4.676 3.960 0.010 0.000 0.290 191 G C -1.973 172.851 174.900 -0.127 0.000 1.386 191 G CA -0.679 44.363 45.100 -0.097 0.000 0.872 191 G HN 0.443 nan 8.290 nan 0.000 0.475 192 L N -0.522 120.551 121.223 -0.249 0.000 2.370 192 L HA 0.721 5.068 4.340 0.010 0.000 0.266 192 L C -1.154 175.503 176.870 -0.355 0.000 1.002 192 L CA -0.534 54.202 54.840 -0.174 0.000 0.818 192 L CB 2.028 44.010 42.059 -0.127 0.000 1.325 192 L HN 0.434 nan 8.230 nan 0.000 0.418 193 F N 0.450 120.375 119.950 -0.043 0.000 2.495 193 F HA 0.850 5.385 4.527 0.013 0.000 0.327 193 F C 0.694 176.465 175.800 -0.049 0.000 1.103 193 F CA -0.525 57.451 58.000 -0.040 0.000 0.949 193 F CB 2.235 41.215 39.000 -0.035 0.000 1.142 193 F HN 0.474 nan 8.300 nan 0.000 0.457 194 G N 0.167 109.032 108.800 0.108 0.000 2.663 194 G HA2 0.538 4.504 3.960 0.010 0.000 0.299 194 G HA3 0.538 4.504 3.960 0.010 0.000 0.299 194 G C -0.153 174.756 174.900 0.015 0.000 1.372 194 G CA -0.192 44.928 45.100 0.033 0.000 0.781 194 G HN 0.763 nan 8.290 nan 0.000 0.491 195 A N -0.714 122.092 122.820 -0.022 0.000 1.874 195 A HA 0.412 4.738 4.320 0.010 0.000 0.214 195 A C 1.384 178.931 177.584 -0.062 0.000 1.189 195 A CA 1.033 53.052 52.037 -0.029 0.000 0.615 195 A CB -0.089 18.887 19.000 -0.040 0.000 0.830 195 A HN 0.563 nan 8.150 nan 0.000 0.443 196 R N -3.709 116.720 120.500 -0.119 0.000 2.869 196 R HA 0.587 4.933 4.340 0.010 0.000 0.263 196 R C 0.992 177.155 176.300 -0.228 0.000 1.066 196 R CA -0.128 55.864 56.100 -0.181 0.000 0.960 196 R CB 1.193 31.337 30.300 -0.260 0.000 1.221 196 R HN 0.145 nan 8.270 nan 0.000 0.474 197 A N 0.685 123.347 122.820 -0.263 0.000 1.940 197 A HA -0.229 4.097 4.320 0.010 0.000 0.219 197 A C 1.889 179.278 177.584 -0.325 0.000 1.176 197 A CA 2.112 54.015 52.037 -0.223 0.000 0.631 197 A CB -0.554 18.379 19.000 -0.112 0.000 0.814 197 A HN 0.880 nan 8.150 nan 0.000 0.446 198 E N -0.116 119.676 120.200 -0.680 0.000 2.153 198 E HA -0.239 4.117 4.350 0.010 0.000 0.194 198 E C 1.043 177.444 176.600 -0.332 0.000 0.988 198 E CA 1.391 57.351 56.400 -0.734 0.000 0.811 198 E CB -0.182 28.772 29.700 -1.244 0.000 0.746 198 E HN 0.600 nan 8.360 nan 0.000 0.466 199 D N 0.565 120.801 120.400 -0.273 0.000 2.178 199 D HA -0.126 4.521 4.640 0.010 0.000 0.202 199 D C 2.143 178.362 176.300 -0.136 0.000 0.974 199 D CA 0.748 54.650 54.000 -0.163 0.000 0.841 199 D CB -0.044 40.679 40.800 -0.130 0.000 0.953 199 D HN 0.332 nan 8.370 nan 0.000 0.478 200 L N 0.836 121.969 121.223 -0.151 0.000 2.072 200 L HA -0.076 4.270 4.340 0.010 0.000 0.205 200 L C 2.667 179.429 176.870 -0.180 0.000 1.079 200 L CA 0.890 55.639 54.840 -0.152 0.000 0.752 200 L CB -0.479 41.492 42.059 -0.147 0.000 0.906 200 L HN -0.048 nan 8.230 nan 0.000 0.436 201 A N 0.191 122.934 122.820 -0.129 0.000 1.877 201 A HA -0.181 4.146 4.320 0.010 0.000 0.216 201 A C 2.378 179.917 177.584 -0.075 0.000 1.186 201 A CA 1.340 53.334 52.037 -0.071 0.000 0.620 201 A CB -0.392 18.662 19.000 0.090 0.000 0.822 201 A HN 0.243 nan 8.150 nan 0.000 0.443 202 R N -0.451 120.018 120.500 -0.052 0.000 2.120 202 R HA -0.085 4.261 4.340 0.010 0.000 0.234 202 R C 2.290 178.553 176.300 -0.062 0.000 1.123 202 R CA 1.206 57.289 56.100 -0.028 0.000 0.975 202 R CB -1.461 28.825 30.300 -0.024 0.000 0.866 202 R HN 0.547 nan 8.270 nan 0.000 0.446 203 G N 1.012 109.750 108.800 -0.103 0.000 2.404 203 G HA2 -0.183 3.783 3.960 0.010 0.000 0.215 203 G HA3 -0.183 3.783 3.960 0.010 0.000 0.215 203 G C 1.605 176.411 174.900 -0.155 0.000 1.174 203 G CA 0.186 45.221 45.100 -0.108 0.000 0.780 203 G HN 0.188 nan 8.290 nan 0.000 0.537 204 L N -0.186 120.861 121.223 -0.294 0.000 2.141 204 L HA -0.010 4.337 4.340 0.010 0.000 0.209 204 L C 2.680 179.387 176.870 -0.271 0.000 1.094 204 L CA 0.391 54.948 54.840 -0.472 0.000 0.763 204 L CB -0.317 41.042 42.059 -1.166 0.000 0.908 204 L HN 0.247 nan 8.230 nan 0.000 0.437 205 L N 0.237 121.387 121.223 -0.121 0.000 2.017 205 L HA -0.137 4.209 4.340 0.010 0.000 0.208 205 L C 2.591 179.492 176.870 0.052 0.000 1.073 205 L CA 2.107 57.003 54.840 0.092 0.000 0.745 205 L CB -0.715 41.416 42.059 0.119 0.000 0.894 205 L HN 0.119 nan 8.230 nan 0.000 0.432 206 A N -0.820 122.004 122.820 0.007 0.000 1.969 206 A HA -0.175 4.151 4.320 0.010 0.000 0.218 206 A C 2.259 179.846 177.584 0.006 0.000 1.169 206 A CA 1.969 54.011 52.037 0.009 0.000 0.635 206 A CB -0.535 18.463 19.000 -0.003 0.000 0.810 206 A HN 0.561 nan 8.150 nan 0.000 0.445 207 M N -0.626 118.965 119.600 -0.015 0.000 2.200 207 M HA -0.079 4.407 4.480 0.010 0.000 0.265 207 M C 2.134 178.443 176.300 0.016 0.000 1.066 207 M CA 1.852 57.146 55.300 -0.011 0.000 1.127 207 M CB -0.146 32.429 32.600 -0.042 0.000 1.379 207 M HN 0.662 nan 8.290 nan 0.000 0.420 208 T N -4.683 109.898 114.554 0.044 0.000 2.971 208 T HA 0.330 4.686 4.350 0.010 0.000 0.252 208 T C 1.447 176.204 174.700 0.094 0.000 1.022 208 T CA 0.572 62.724 62.100 0.086 0.000 0.980 208 T CB 0.412 69.376 68.868 0.160 0.000 1.044 208 T HN 0.512 nan 8.240 nan 0.000 0.501 209 G N 2.401 111.260 108.800 0.098 0.000 2.168 209 G HA2 -0.300 3.666 3.960 0.010 0.000 0.257 209 G HA3 -0.300 3.666 3.960 0.010 0.000 0.257 209 G C 0.075 175.029 174.900 0.089 0.000 0.997 209 G CA 0.093 45.242 45.100 0.081 0.000 0.708 209 G HN 0.709 nan 8.290 nan 0.000 0.520 210 R N 0.613 121.199 120.500 0.144 0.000 2.267 210 R HA 0.409 4.756 4.340 0.010 0.000 0.319 210 R C 1.957 178.278 176.300 0.035 0.000 1.067 210 R CA 0.340 56.484 56.100 0.073 0.000 0.936 210 R CB 0.811 31.149 30.300 0.063 0.000 1.006 210 R HN 0.420 nan 8.270 nan 0.000 0.452 211 S N 2.419 118.108 115.700 -0.019 0.000 2.419 211 S HA -0.202 4.275 4.470 0.010 0.000 0.235 211 S C 1.532 176.091 174.600 -0.067 0.000 1.019 211 S CA 1.262 59.450 58.200 -0.020 0.000 0.982 211 S CB -0.101 63.085 63.200 -0.025 0.000 0.789 211 S HN 0.761 nan 8.310 nan 0.000 0.490 212 E N 1.114 121.192 120.200 -0.204 0.000 2.333 212 E HA -0.136 4.220 4.350 0.010 0.000 0.198 212 E C 1.080 177.527 176.600 -0.254 0.000 1.007 212 E CA 0.788 57.015 56.400 -0.288 0.000 0.845 212 E CB -0.716 28.709 29.700 -0.457 0.000 0.766 212 E HN 0.766 nan 8.360 nan 0.000 0.507 213 F N 1.142 121.105 119.950 0.022 0.000 2.727 213 F HA 0.162 4.696 4.527 0.011 0.000 0.302 213 F C 1.252 177.081 175.800 0.048 0.000 1.097 213 F CA -0.370 57.652 58.000 0.035 0.000 1.330 213 F CB 0.682 39.694 39.000 0.021 0.000 1.084 213 F HN -0.140 nan 8.300 nan 0.000 0.578 214 S N -0.201 115.600 115.700 0.169 0.000 2.508 214 S HA 0.496 4.972 4.470 0.010 0.000 0.284 214 S C 0.777 175.437 174.600 0.099 0.000 1.192 214 S CA 0.164 58.439 58.200 0.125 0.000 1.070 214 S CB 1.031 64.281 63.200 0.083 0.000 1.004 214 S HN 0.585 nan 8.310 nan 0.000 0.493 215 G N 4.142 113.007 108.800 0.109 0.000 2.198 215 G HA2 -0.218 3.749 3.960 0.010 0.000 0.260 215 G HA3 -0.218 3.749 3.960 0.010 0.000 0.260 215 G C 0.142 175.097 174.900 0.092 0.000 1.025 215 G CA 0.293 45.446 45.100 0.087 0.000 0.769 215 G HN 0.754 nan 8.290 nan 0.000 0.507 216 I N -0.421 120.247 120.570 0.163 0.000 2.692 216 I HA 0.365 4.541 4.170 0.010 0.000 0.284 216 I C 0.721 176.884 176.117 0.077 0.000 1.159 216 I CA 0.062 61.465 61.300 0.171 0.000 1.423 216 I CB 1.287 39.467 38.000 0.300 0.000 1.380 216 I HN 0.008 nan 8.210 nan 0.000 0.580 217 V N 7.623 127.470 119.914 -0.112 0.000 2.962 217 V HA 0.465 4.591 4.120 0.010 0.000 0.313 217 V C -2.342 173.450 176.094 -0.503 0.000 1.099 217 V CA -2.128 59.892 62.300 -0.466 0.000 0.971 217 V CB 2.606 34.264 31.823 -0.275 0.000 1.028 217 V HN 0.525 nan 8.190 nan 0.000 0.430 218 P HA 0.174 nan 4.420 nan 0.000 0.264 218 P C -0.581 176.642 177.300 -0.130 0.000 1.183 218 P CA 0.378 63.193 63.100 -0.476 0.000 0.763 218 P CB 0.352 31.712 31.700 -0.568 0.000 0.807 219 A N 3.877 126.712 122.820 0.025 0.000 2.466 219 A HA 0.207 4.533 4.320 0.010 0.000 0.238 219 A C 0.298 177.825 177.584 -0.096 0.000 1.074 219 A CA 0.243 52.275 52.037 -0.009 0.000 0.774 219 A CB 0.032 19.029 19.000 -0.006 0.000 1.015 219 A HN 0.339 nan 8.150 nan 0.000 0.498 220 K N 0.860 121.185 120.400 -0.124 0.000 2.206 220 K HA 0.519 4.846 4.320 0.010 0.000 0.264 220 K C 0.244 176.711 176.600 -0.222 0.000 0.967 220 K CA 0.343 56.548 56.287 -0.137 0.000 0.844 220 K CB 1.394 33.850 32.500 -0.073 0.000 1.099 220 K HN 1.562 nan 8.250 nan 0.000 0.441 221 A N 3.577 126.233 122.820 -0.272 0.000 2.261 221 A HA -0.154 4.172 4.320 0.010 0.000 0.282 221 A C -2.172 175.246 177.584 -0.276 0.000 1.403 221 A CA -0.232 51.657 52.037 -0.247 0.000 0.753 221 A CB -1.795 17.140 19.000 -0.108 0.000 1.125 221 A HN 0.377 nan 8.150 nan 0.000 0.358 222 P HA 0.296 nan 4.420 nan 0.000 0.272 222 P C 0.114 177.317 177.300 -0.161 0.000 1.223 222 P CA -0.025 62.900 63.100 -0.292 0.000 0.784 222 P CB 0.483 31.917 31.700 -0.443 0.000 0.923 223 R N 2.547 123.009 120.500 -0.064 0.000 2.230 223 R HA 0.425 4.772 4.340 0.010 0.000 0.337 223 R C -0.241 176.045 176.300 -0.024 0.000 1.063 223 R CA -0.331 55.750 56.100 -0.032 0.000 0.935 223 R CB 0.091 30.391 30.300 0.001 0.000 1.121 223 R HN 0.477 nan 8.270 nan 0.000 0.486 224 I N 1.320 121.868 120.570 -0.036 0.000 2.392 224 I HA 0.348 4.524 4.170 0.010 0.000 0.295 224 I C 0.746 176.836 176.117 -0.046 0.000 0.985 224 I CA -0.630 60.648 61.300 -0.037 0.000 1.221 224 I CB 2.034 40.019 38.000 -0.024 0.000 1.366 224 I HN 0.578 nan 8.210 nan 0.000 0.467 225 G N 5.545 114.304 108.800 -0.068 0.000 2.437 225 G HA2 0.538 4.504 3.960 0.010 0.000 0.315 225 G HA3 0.538 4.504 3.960 0.010 0.000 0.315 225 G C -0.787 174.057 174.900 -0.093 0.000 1.210 225 G CA -0.327 44.724 45.100 -0.082 0.000 0.943 225 G HN 0.339 nan 8.290 nan 0.000 0.471 226 V N 3.257 123.122 119.914 -0.081 0.000 2.406 226 V HA 0.421 4.547 4.120 0.010 0.000 0.272 226 V C 0.424 176.465 176.094 -0.088 0.000 1.043 226 V CA -0.514 61.723 62.300 -0.104 0.000 0.915 226 V CB 1.050 32.810 31.823 -0.105 0.000 0.988 226 V HN 0.725 nan 8.190 nan 0.000 0.466 227 V N 3.370 123.226 119.914 -0.096 0.000 2.487 227 V HA 0.597 4.724 4.120 0.010 0.000 0.298 227 V C 0.434 176.470 176.094 -0.097 0.000 1.028 227 V CA -0.754 61.530 62.300 -0.027 0.000 0.860 227 V CB 1.536 33.424 31.823 0.108 0.000 0.991 227 V HN 0.752 nan 8.190 nan 0.000 0.427 228 R N 1.613 122.064 120.500 -0.082 0.000 2.359 228 R HA 0.269 4.616 4.340 0.010 0.000 0.231 228 R C 0.089 176.398 176.300 0.015 0.000 0.913 228 R CA -0.098 55.976 56.100 -0.044 0.000 1.075 228 R CB 0.112 30.437 30.300 0.041 0.000 1.087 228 R HN 0.940 nan 8.270 nan 0.000 0.515 229 Q N 0.635 120.301 119.800 -0.224 0.000 2.431 229 Q HA -0.234 4.112 4.340 0.010 0.000 0.344 229 Q C -0.114 175.268 176.000 -1.029 0.000 1.384 229 Q CA 0.467 55.690 55.803 -0.967 0.000 0.984 229 Q CB -0.781 27.592 28.738 -0.609 0.000 1.204 229 Q HN 0.332 nan 8.270 nan 0.000 0.392 230 E N -0.184 119.613 120.200 -0.673 0.000 2.160 230 E HA -0.198 4.159 4.350 0.010 0.000 0.195 230 E C 1.255 177.535 176.600 -0.533 0.000 0.991 230 E CA 1.883 58.038 56.400 -0.409 0.000 0.810 230 E CB -0.338 29.246 29.700 -0.193 0.000 0.742 230 E HN 0.796 nan 8.360 nan 0.000 0.466 231 F N -0.825 118.812 119.950 -0.523 0.000 2.408 231 F HA 0.061 4.593 4.527 0.007 0.000 0.300 231 F C 1.832 176.996 175.800 -1.060 0.000 1.090 231 F CA 0.616 58.198 58.000 -0.696 0.000 1.427 231 F CB -0.444 38.046 39.000 -0.850 0.000 1.070 231 F HN -0.026 nan 8.300 nan 0.000 0.549 232 A N 0.479 122.563 122.820 -1.227 0.000 2.307 232 A HA 0.574 4.900 4.320 0.010 0.000 0.218 232 A C 1.336 178.615 177.584 -0.508 0.000 1.228 232 A CA 0.434 51.816 52.037 -1.091 0.000 0.857 232 A CB -1.244 17.099 19.000 -1.094 0.000 0.897 232 A HN 0.952 nan 8.150 nan 0.000 0.495 233 G N -1.532 107.064 108.800 -0.340 0.000 2.685 233 G HA2 0.362 4.328 3.960 0.010 0.000 0.387 233 G HA3 0.362 4.328 3.960 0.010 0.000 0.387 233 G C 0.057 174.928 174.900 -0.048 0.000 1.324 233 G CA -0.403 44.615 45.100 -0.136 0.000 0.878 233 G HN 1.614 nan 8.290 nan 0.000 0.527 234 A N -0.881 121.931 122.820 -0.013 0.000 2.401 234 A HA 0.697 5.023 4.320 0.010 0.000 0.259 234 A C 0.749 178.339 177.584 0.010 0.000 1.103 234 A CA 0.580 52.610 52.037 -0.011 0.000 0.789 234 A CB 1.233 20.223 19.000 -0.018 0.000 1.035 234 A HN 2.202 nan 8.150 nan 0.000 0.491 235 V N 2.149 121.993 119.914 -0.115 0.000 2.837 235 V HA 0.276 4.402 4.120 0.010 0.000 0.310 235 V C 0.397 176.373 176.094 -0.198 0.000 1.059 235 V CA -0.577 61.550 62.300 -0.288 0.000 1.004 235 V CB 1.454 32.730 31.823 -0.911 0.000 1.045 235 V HN 1.032 nan 8.190 nan 0.000 0.465 236 E N 5.097 125.191 120.200 -0.177 0.000 2.366 236 E HA 0.207 4.563 4.350 0.010 0.000 0.266 236 E C -1.770 174.764 176.600 -0.110 0.000 1.051 236 E CA -1.272 55.069 56.400 -0.098 0.000 0.884 236 E CB 1.044 30.713 29.700 -0.052 0.000 1.006 236 E HN 0.518 nan 8.360 nan 0.000 0.417 237 P HA -0.339 nan 4.420 nan 0.000 0.216 237 P C 1.036 178.312 177.300 -0.040 0.000 1.167 237 P CA 2.105 65.178 63.100 -0.045 0.000 0.914 237 P CB 0.087 31.770 31.700 -0.028 0.000 0.793 238 A N -0.417 122.382 122.820 -0.036 0.000 1.927 238 A HA -0.251 4.075 4.320 0.010 0.000 0.220 238 A C 2.342 179.914 177.584 -0.020 0.000 1.185 238 A CA 2.626 54.647 52.037 -0.027 0.000 0.639 238 A CB -1.695 17.287 19.000 -0.029 0.000 0.820 238 A HN 0.243 nan 8.150 nan 0.000 0.451 239 A N -0.521 122.269 122.820 -0.049 0.000 1.902 239 A HA -0.151 4.176 4.320 0.010 0.000 0.217 239 A C 1.996 179.632 177.584 0.087 0.000 1.181 239 A CA 2.167 54.182 52.037 -0.036 0.000 0.623 239 A CB -0.473 18.376 19.000 -0.252 0.000 0.818 239 A HN 0.577 nan 8.150 nan 0.000 0.443 240 E N 0.074 120.304 120.200 0.051 0.000 2.106 240 E HA -0.182 4.174 4.350 0.010 0.000 0.192 240 E C 2.082 178.725 176.600 0.072 0.000 0.984 240 E CA 1.645 58.137 56.400 0.153 0.000 0.806 240 E CB -0.366 29.379 29.700 0.076 0.000 0.750 240 E HN 0.710 nan 8.360 nan 0.000 0.458 241 Q N -0.486 119.331 119.800 0.028 0.000 2.061 241 Q HA -0.134 4.212 4.340 0.010 0.000 0.204 241 Q C 2.226 178.232 176.000 0.009 0.000 0.984 241 Q CA 1.542 57.351 55.803 0.010 0.000 0.846 241 Q CB -0.482 28.254 28.738 -0.003 0.000 0.902 241 Q HN 0.465 nan 8.270 nan 0.000 0.421 242 G N 0.860 109.670 108.800 0.017 0.000 2.418 242 G HA2 -0.254 3.713 3.960 0.010 0.000 0.217 242 G HA3 -0.254 3.713 3.960 0.010 0.000 0.217 242 G C 1.371 176.270 174.900 -0.001 0.000 1.158 242 G CA 0.701 45.806 45.100 0.008 0.000 0.771 242 G HN 0.248 nan 8.290 nan 0.000 0.545 243 L N 0.403 121.633 121.223 0.013 0.000 2.017 243 L HA -0.056 4.290 4.340 0.010 0.000 0.208 243 L C 2.857 179.700 176.870 -0.045 0.000 1.073 243 L CA 2.057 56.866 54.840 -0.051 0.000 0.745 243 L CB -0.671 41.315 42.059 -0.121 0.000 0.894 243 L HN 0.304 nan 8.230 nan 0.000 0.432 244 Q N -0.854 118.935 119.800 -0.018 0.000 2.124 244 Q HA -0.182 4.164 4.340 0.010 0.000 0.202 244 Q C 2.240 178.229 176.000 -0.019 0.000 0.977 244 Q CA 1.563 57.355 55.803 -0.018 0.000 0.850 244 Q CB -0.323 28.412 28.738 -0.005 0.000 0.901 244 Q HN 0.716 nan 8.270 nan 0.000 0.429 245 A N 1.054 123.863 122.820 -0.017 0.000 1.902 245 A HA -0.151 4.175 4.320 0.010 0.000 0.217 245 A C 2.282 179.850 177.584 -0.027 0.000 1.181 245 A CA 1.639 53.664 52.037 -0.021 0.000 0.623 245 A CB -0.766 18.221 19.000 -0.022 0.000 0.818 245 A HN 0.412 nan 8.150 nan 0.000 0.443 246 A N 0.078 122.879 122.820 -0.031 0.000 1.877 246 A HA -0.103 4.223 4.320 0.010 0.000 0.216 246 A C 2.127 179.699 177.584 -0.021 0.000 1.186 246 A CA 1.569 53.585 52.037 -0.034 0.000 0.620 246 A CB -0.676 18.300 19.000 -0.040 0.000 0.822 246 A HN 0.500 nan 8.150 nan 0.000 0.443 247 I N -0.475 120.081 120.570 -0.023 0.000 2.163 247 I HA -0.302 3.874 4.170 0.010 0.000 0.243 247 I C 2.580 178.700 176.117 0.004 0.000 1.085 247 I CA 2.011 63.306 61.300 -0.009 0.000 1.347 247 I CB -0.298 37.687 38.000 -0.025 0.000 1.044 247 I HN 0.402 nan 8.210 nan 0.000 0.408 248 K N 1.298 121.694 120.400 -0.006 0.000 2.026 248 K HA -0.200 4.126 4.320 0.010 0.000 0.208 248 K C 2.248 178.847 176.600 -0.002 0.000 1.048 248 K CA 1.603 57.888 56.287 -0.003 0.000 0.929 248 K CB -0.154 32.340 32.500 -0.009 0.000 0.713 248 K HN 0.287 nan 8.250 nan 0.000 0.439 249 A N 1.069 123.878 122.820 -0.019 0.000 1.902 249 A HA -0.128 4.198 4.320 0.010 0.000 0.217 249 A C 2.337 179.902 177.584 -0.032 0.000 1.181 249 A CA 1.974 53.986 52.037 -0.042 0.000 0.623 249 A CB -0.876 18.079 19.000 -0.075 0.000 0.818 249 A HN 0.510 nan 8.150 nan 0.000 0.443 250 A N -0.282 122.546 122.820 0.014 0.000 1.908 250 A HA -0.204 4.122 4.320 0.010 0.000 0.218 250 A C 1.942 179.649 177.584 0.205 0.000 1.181 250 A CA 1.772 53.907 52.037 0.164 0.000 0.627 250 A CB -0.569 18.565 19.000 0.224 0.000 0.818 250 A HN 0.645 nan 8.150 nan 0.000 0.445 251 E N -0.705 119.556 120.200 0.102 0.000 2.077 251 E HA -0.175 4.181 4.350 0.010 0.000 0.193 251 E C 2.315 178.958 176.600 0.071 0.000 0.989 251 E CA 0.925 57.371 56.400 0.076 0.000 0.800 251 E CB -0.136 29.587 29.700 0.039 0.000 0.746 251 E HN 0.370 nan 8.360 nan 0.000 0.452 252 R N 0.337 120.866 120.500 0.048 0.000 2.096 252 R HA -0.069 4.277 4.340 0.010 0.000 0.235 252 R C 1.984 178.317 176.300 0.054 0.000 1.127 252 R CA 1.149 57.270 56.100 0.034 0.000 0.968 252 R CB -0.609 29.696 30.300 0.009 0.000 0.861 252 R HN 0.113 nan 8.270 nan 0.000 0.440 253 A N -0.008 122.863 122.820 0.086 0.000 2.235 253 A HA 0.276 4.602 4.320 0.010 0.000 0.208 253 A C 1.295 179.028 177.584 0.247 0.000 1.172 253 A CA 0.902 53.024 52.037 0.142 0.000 0.786 253 A CB -0.137 18.890 19.000 0.044 0.000 0.804 253 A HN 0.453 nan 8.150 nan 0.000 0.479 254 G N -2.425 106.477 108.800 0.171 0.000 2.144 254 G HA2 0.151 4.118 3.960 0.010 0.000 0.218 254 G HA3 0.151 4.118 3.960 0.010 0.000 0.218 254 G C 0.309 175.245 174.900 0.060 0.000 0.988 254 G CA 0.142 45.305 45.100 0.105 0.000 0.659 254 G HN 1.507 nan 8.290 nan 0.000 0.522 255 A N 0.259 123.145 122.820 0.110 0.000 2.316 255 A HA 0.798 5.124 4.320 0.010 0.000 0.284 255 A C 0.819 178.406 177.584 0.005 0.000 1.115 255 A CA 0.686 52.718 52.037 -0.008 0.000 0.812 255 A CB 0.678 19.706 19.000 0.046 0.000 1.064 255 A HN 1.832 nan 8.150 nan 0.000 0.489 256 S N 0.937 116.620 115.700 -0.030 0.000 2.438 256 S HA 0.582 5.058 4.470 0.010 0.000 0.293 256 S C -0.456 174.135 174.600 -0.014 0.000 1.141 256 S CA -0.576 57.615 58.200 -0.016 0.000 1.080 256 S CB 0.715 63.902 63.200 -0.023 0.000 0.978 256 S HN 0.690 nan 8.310 nan 0.000 0.479 257 V N 4.278 124.189 119.914 -0.005 0.000 2.555 257 V HA 0.672 4.798 4.120 0.010 0.000 0.302 257 V C -0.368 175.717 176.094 -0.015 0.000 1.038 257 V CA -0.713 61.581 62.300 -0.010 0.000 0.887 257 V CB 1.355 33.178 31.823 -0.001 0.000 0.991 257 V HN 1.044 nan 8.190 nan 0.000 0.434 258 Q N 3.162 122.948 119.800 -0.023 0.000 2.340 258 Q HA 0.851 5.197 4.340 0.010 0.000 0.276 258 Q C -1.058 174.924 176.000 -0.030 0.000 1.048 258 Q CA -0.876 54.913 55.803 -0.023 0.000 0.832 258 Q CB 2.406 31.133 28.738 -0.020 0.000 1.373 258 Q HN 0.832 nan 8.270 nan 0.000 0.409 259 A N 3.496 126.302 122.820 -0.025 0.000 2.331 259 A HA 0.746 5.072 4.320 0.010 0.000 0.283 259 A C -0.109 177.465 177.584 -0.016 0.000 1.142 259 A CA -0.658 51.363 52.037 -0.026 0.000 0.812 259 A CB 0.159 19.147 19.000 -0.020 0.000 1.074 259 A HN 0.763 nan 8.150 nan 0.000 0.497 260 I N -0.741 119.821 120.570 -0.012 0.000 2.722 260 I HA 0.499 4.675 4.170 0.010 0.000 0.295 260 I C -1.512 174.628 176.117 0.037 0.000 1.161 260 I CA -0.920 60.382 61.300 0.004 0.000 1.032 260 I CB 2.411 40.402 38.000 -0.015 0.000 1.244 260 I HN 0.362 nan 8.210 nan 0.000 0.421 261 D N 6.010 126.446 120.400 0.060 0.000 2.210 261 D HA 0.492 5.138 4.640 0.010 0.000 0.249 261 D C -0.199 176.195 176.300 0.155 0.000 1.078 261 D CA -0.187 53.886 54.000 0.122 0.000 0.875 261 D CB 2.708 43.578 40.800 0.116 0.000 1.175 261 D HN 0.437 nan 8.370 nan 0.000 0.440 262 L N 2.821 124.215 121.223 0.286 0.000 2.418 262 L HA 0.249 4.595 4.340 0.010 0.000 0.265 262 L C -2.006 174.948 176.870 0.140 0.000 1.143 262 L CA -1.621 53.378 54.840 0.265 0.000 0.809 262 L CB 0.190 42.484 42.059 0.392 0.000 1.124 262 L HN 0.070 nan 8.230 nan 0.000 0.456 263 P HA -0.056 nan 4.420 nan 0.000 0.268 263 P C 0.258 177.340 177.300 -0.364 0.000 1.208 263 P CA -0.078 62.943 63.100 -0.132 0.000 0.777 263 P CB 0.602 32.265 31.700 -0.062 0.000 0.875 264 E N 3.146 123.096 120.200 -0.418 0.000 2.130 264 E HA -0.251 4.105 4.350 0.010 0.000 0.196 264 E C 1.803 178.236 176.600 -0.279 0.000 0.998 264 E CA 2.100 58.204 56.400 -0.493 0.000 0.806 264 E CB -0.943 28.601 29.700 -0.259 0.000 0.738 264 E HN 0.424 nan 8.360 nan 0.000 0.459 265 A N 0.082 122.797 122.820 -0.175 0.000 1.940 265 A HA -0.171 4.155 4.320 0.010 0.000 0.219 265 A C 2.494 180.012 177.584 -0.111 0.000 1.176 265 A CA 1.774 53.744 52.037 -0.112 0.000 0.631 265 A CB -0.743 18.210 19.000 -0.079 0.000 0.814 265 A HN 0.228 nan 8.150 nan 0.000 0.446 266 V N -0.468 119.379 119.914 -0.111 0.000 2.379 266 V HA -0.252 3.874 4.120 0.010 0.000 0.245 266 V C 2.230 178.176 176.094 -0.247 0.000 1.044 266 V CA 2.000 64.227 62.300 -0.121 0.000 1.036 266 V CB -1.172 30.630 31.823 -0.035 0.000 0.664 266 V HN 0.730 nan 8.190 nan 0.000 0.453 267 H N -0.410 118.369 119.070 -0.485 0.000 2.352 267 H HA -0.153 4.408 4.556 0.009 0.000 0.299 267 H C 2.438 177.565 175.328 -0.335 0.000 1.097 267 H CA 1.338 56.947 56.048 -0.732 0.000 1.311 267 H CB 0.163 29.701 29.762 -0.374 0.000 1.377 267 H HN 0.364 nan 8.280 nan 0.000 0.504 268 E N 0.825 120.994 120.200 -0.052 0.000 2.110 268 E HA -0.113 4.243 4.350 0.010 0.000 0.193 268 E C 2.462 179.030 176.600 -0.053 0.000 0.988 268 E CA 0.793 57.176 56.400 -0.029 0.000 0.804 268 E CB -0.168 29.502 29.700 -0.050 0.000 0.745 268 E HN 0.452 nan 8.360 nan 0.000 0.458 269 A N 0.318 123.082 122.820 -0.093 0.000 1.933 269 A HA -0.181 4.146 4.320 0.010 0.000 0.218 269 A C 2.017 179.548 177.584 -0.087 0.000 1.175 269 A CA 1.370 53.344 52.037 -0.104 0.000 0.628 269 A CB -1.042 17.886 19.000 -0.120 0.000 0.814 269 A HN 0.460 nan 8.150 nan 0.000 0.444 270 W N 0.697 121.813 121.300 -0.307 0.000 2.358 270 W HA -0.185 4.480 4.660 0.010 0.000 0.303 270 W C 2.368 178.804 176.519 -0.138 0.000 1.208 270 W CA 1.994 59.176 57.345 -0.271 0.000 1.274 270 W CB -0.176 29.026 29.460 -0.430 0.000 1.138 270 W HN 0.299 nan 8.180 nan 0.000 0.515 271 R N 0.788 121.301 120.500 0.021 0.000 2.096 271 R HA -0.186 4.161 4.340 0.010 0.000 0.235 271 R C 1.913 178.074 176.300 -0.232 0.000 1.127 271 R CA 2.309 58.324 56.100 -0.142 0.000 0.968 271 R CB -0.754 29.601 30.300 0.091 0.000 0.861 271 R HN 0.415 nan 8.270 nan 0.000 0.440 272 I N -1.478 118.996 120.570 -0.160 0.000 3.684 272 I HA -0.014 4.162 4.170 0.010 0.000 0.304 272 I C 2.048 178.060 176.117 -0.175 0.000 1.278 272 I CA 0.647 61.855 61.300 -0.154 0.000 1.272 272 I CB -0.730 37.190 38.000 -0.133 0.000 1.029 272 I HN 0.135 nan 8.210 nan 0.000 0.458 273 H N 3.072 121.959 119.070 -0.306 0.000 2.319 273 H HA -0.096 4.466 4.556 0.010 0.000 0.297 273 H C -0.698 174.472 175.328 -0.264 0.000 1.097 273 H CA 2.639 58.509 56.048 -0.296 0.000 1.285 273 H CB -1.307 28.237 29.762 -0.364 0.000 1.368 273 H HN 0.218 nan 8.280 nan 0.000 0.495 274 P HA -0.148 nan 4.420 nan 0.000 0.216 274 P C 1.907 179.116 177.300 -0.151 0.000 1.150 274 P CA 1.149 64.178 63.100 -0.120 0.000 0.837 274 P CB -0.043 31.585 31.700 -0.120 0.000 0.786 275 I N -1.092 119.397 120.570 -0.134 0.000 2.179 275 I HA -0.190 3.986 4.170 0.010 0.000 0.242 275 I C 2.367 178.466 176.117 -0.030 0.000 1.088 275 I CA 1.514 62.775 61.300 -0.065 0.000 1.357 275 I CB -1.455 36.504 38.000 -0.069 0.000 1.051 275 I HN -0.024 nan 8.210 nan 0.000 0.409 276 I N 0.340 120.836 120.570 -0.123 0.000 2.179 276 I HA -0.330 3.846 4.170 0.010 0.000 0.242 276 I C 2.760 178.754 176.117 -0.204 0.000 1.088 276 I CA 1.340 62.590 61.300 -0.084 0.000 1.357 276 I CB -0.453 37.402 38.000 -0.241 0.000 1.051 276 I HN 0.360 nan 8.210 nan 0.000 0.409 277 Q N 1.044 120.603 119.800 -0.402 0.000 2.002 277 Q HA -0.266 4.080 4.340 0.010 0.000 0.204 277 Q C 1.742 177.546 176.000 -0.327 0.000 0.988 277 Q CA 2.227 57.747 55.803 -0.473 0.000 0.843 277 Q CB -0.001 28.387 28.738 -0.584 0.000 0.908 277 Q HN 0.444 nan 8.270 nan 0.000 0.420 278 D N -0.277 120.004 120.400 -0.198 0.000 2.144 278 D HA -0.125 4.521 4.640 0.010 0.000 0.200 278 D C 1.609 177.888 176.300 -0.035 0.000 0.978 278 D CA 0.700 54.641 54.000 -0.098 0.000 0.833 278 D CB -0.368 40.416 40.800 -0.026 0.000 0.961 278 D HN 0.256 nan 8.370 nan 0.000 0.470 279 F N 1.965 121.827 119.950 -0.146 0.000 2.102 279 F HA -0.133 4.400 4.527 0.010 0.000 0.298 279 F C 2.179 177.813 175.800 -0.277 0.000 1.105 279 F CA 1.467 59.355 58.000 -0.185 0.000 1.239 279 F CB -0.009 38.827 39.000 -0.274 0.000 0.991 279 F HN -0.127 nan 8.300 nan 0.000 0.474 280 E N 0.094 120.095 120.200 -0.332 0.000 2.106 280 E HA -0.182 4.174 4.350 0.010 0.000 0.192 280 E C 2.361 178.783 176.600 -0.295 0.000 0.984 280 E CA 0.873 56.931 56.400 -0.571 0.000 0.806 280 E CB -0.424 28.662 29.700 -1.023 0.000 0.750 280 E HN 0.495 nan 8.360 nan 0.000 0.458 281 A N 1.396 124.088 122.820 -0.213 0.000 1.948 281 A HA -0.242 4.084 4.320 0.010 0.000 0.220 281 A C 1.863 179.330 177.584 -0.195 0.000 1.177 281 A CA 1.502 53.495 52.037 -0.073 0.000 0.636 281 A CB -0.735 18.280 19.000 0.025 0.000 0.815 281 A HN 0.296 nan 8.150 nan 0.000 0.449 282 H N -0.976 117.935 119.070 -0.265 0.000 2.456 282 H HA -0.027 4.535 4.556 0.010 0.000 0.296 282 H C 2.355 177.537 175.328 -0.243 0.000 1.079 282 H CA 1.744 57.580 56.048 -0.354 0.000 1.322 282 H CB 0.113 29.583 29.762 -0.486 0.000 1.388 282 H HN 0.367 nan 8.280 nan 0.000 0.538 283 R N 0.322 120.768 120.500 -0.091 0.000 2.066 283 R HA 0.103 4.449 4.340 0.010 0.000 0.224 283 R C 2.490 178.871 176.300 0.135 0.000 1.122 283 R CA 1.069 57.188 56.100 0.031 0.000 0.974 283 R CB -0.540 29.857 30.300 0.162 0.000 0.871 283 R HN 0.200 nan 8.270 nan 0.000 0.435 284 A N 0.068 123.024 122.820 0.227 0.000 2.015 284 A HA -0.014 4.313 4.320 0.010 0.000 0.219 284 A C 1.403 179.051 177.584 0.107 0.000 1.163 284 A CA 1.072 53.247 52.037 0.230 0.000 0.646 284 A CB -0.207 18.989 19.000 0.326 0.000 0.806 284 A HN 0.225 nan 8.150 nan 0.000 0.448 285 L N -1.198 120.043 121.223 0.030 0.000 3.066 285 L HA 0.263 4.609 4.340 0.010 0.000 0.265 285 L C 2.113 179.022 176.870 0.064 0.000 1.232 285 L CA 0.216 55.040 54.840 -0.027 0.000 1.031 285 L CB 0.165 42.105 42.059 -0.199 0.000 1.379 285 L HN 0.334 nan 8.230 nan 0.000 0.563 286 A N 0.432 123.319 122.820 0.111 0.000 1.917 286 A HA -0.262 4.064 4.320 0.010 0.000 0.219 286 A C 1.921 179.637 177.584 0.220 0.000 1.182 286 A CA 1.873 54.006 52.037 0.161 0.000 0.633 286 A CB -0.682 18.393 19.000 0.125 0.000 0.819 286 A HN 0.714 nan 8.150 nan 0.000 0.448 287 W N 0.884 122.218 121.300 0.058 0.000 2.355 287 W HA -0.159 4.507 4.660 0.010 0.000 0.309 287 W C 1.891 178.472 176.519 0.103 0.000 1.206 287 W CA 2.087 59.471 57.345 0.065 0.000 1.284 287 W CB -0.193 29.293 29.460 0.044 0.000 1.145 287 W HN 0.411 nan 8.180 nan 0.000 0.502 288 E N -0.492 119.794 120.200 0.144 0.000 2.077 288 E HA -0.211 4.146 4.350 0.010 0.000 0.193 288 E C 1.946 178.500 176.600 -0.077 0.000 0.989 288 E CA 1.773 58.128 56.400 -0.076 0.000 0.800 288 E CB -1.041 28.608 29.700 -0.085 0.000 0.746 288 E HN 0.321 nan 8.360 nan 0.000 0.452 289 F N 0.733 120.613 119.950 -0.117 0.000 2.171 289 F HA -0.162 4.371 4.527 0.011 0.000 0.300 289 F C 2.075 177.870 175.800 -0.008 0.000 1.090 289 F CA 1.222 59.203 58.000 -0.032 0.000 1.293 289 F CB 0.006 39.018 39.000 0.020 0.000 1.013 289 F HN -0.102 nan 8.300 nan 0.000 0.486 290 S N -0.411 115.274 115.700 -0.025 0.000 2.388 290 S HA -0.060 4.416 4.470 0.010 0.000 0.223 290 S C 1.653 176.071 174.600 -0.303 0.000 1.034 290 S CA 1.062 59.176 58.200 -0.142 0.000 0.963 290 S CB -0.118 63.057 63.200 -0.043 0.000 0.827 290 S HN 0.409 nan 8.310 nan 0.000 0.481 291 E N 0.319 120.233 120.200 -0.477 0.000 2.415 291 E HA 0.106 4.462 4.350 0.010 0.000 0.197 291 E C 0.004 175.986 176.600 -1.030 0.000 1.007 291 E CA 0.513 56.465 56.400 -0.747 0.000 0.890 291 E CB 0.156 29.253 29.700 -1.006 0.000 0.891 291 E HN 0.566 nan 8.360 nan 0.000 0.496 292 H N -0.373 118.440 119.070 -0.428 0.000 2.907 292 H HA 0.102 4.664 4.556 0.010 0.000 0.233 292 H C 1.145 176.357 175.328 -0.193 0.000 1.285 292 H CA -0.200 55.670 56.048 -0.297 0.000 0.981 292 H CB 0.140 29.692 29.762 -0.349 0.000 2.255 292 H HN 0.194 nan 8.280 nan 0.000 0.601 293 H N 1.831 120.747 119.070 -0.257 0.000 2.289 293 H HA -0.135 4.427 4.556 0.010 0.000 0.294 293 H C 0.441 175.680 175.328 -0.148 0.000 1.095 293 H CA 1.985 57.858 56.048 -0.290 0.000 1.256 293 H CB 0.409 29.887 29.762 -0.473 0.000 1.359 293 H HN 0.310 nan 8.280 nan 0.000 0.487 294 D N 0.300 120.696 120.400 -0.006 0.000 2.350 294 D HA -0.072 4.574 4.640 0.010 0.000 0.216 294 D C 1.696 177.979 176.300 -0.029 0.000 0.968 294 D CA 0.637 54.632 54.000 -0.009 0.000 0.894 294 D CB -0.232 40.586 40.800 0.030 0.000 0.909 294 D HN 0.626 nan 8.370 nan 0.000 0.520 295 E N -0.272 119.922 120.200 -0.010 0.000 2.474 295 E HA 0.122 4.478 4.350 0.010 0.000 0.194 295 E C 0.426 177.061 176.600 0.058 0.000 1.041 295 E CA -0.122 56.299 56.400 0.035 0.000 0.874 295 E CB 0.654 30.401 29.700 0.077 0.000 0.914 295 E HN 0.273 nan 8.360 nan 0.000 0.498 296 I N 1.953 122.528 120.570 0.009 0.000 2.441 296 I HA 0.088 4.264 4.170 0.010 0.000 0.287 296 I C 0.572 176.711 176.117 0.036 0.000 1.049 296 I CA -0.733 60.607 61.300 0.067 0.000 1.381 296 I CB 0.869 38.849 38.000 -0.034 0.000 1.409 296 I HN -0.008 nan 8.210 nan 0.000 0.523 297 A N 8.417 131.290 122.820 0.089 0.000 2.587 297 A HA 0.061 4.388 4.320 0.010 0.000 0.233 297 A C -1.469 176.129 177.584 0.024 0.000 1.049 297 A CA -0.636 51.429 52.037 0.047 0.000 0.754 297 A CB -0.437 18.593 19.000 0.049 0.000 0.977 297 A HN 0.606 nan 8.150 nan 0.000 0.509 298 P HA -0.279 nan 4.420 nan 0.000 0.216 298 P C 1.645 178.959 177.300 0.024 0.000 1.167 298 P CA 2.336 65.445 63.100 0.014 0.000 0.933 298 P CB -0.126 31.585 31.700 0.018 0.000 0.793 299 M N -2.326 117.293 119.600 0.033 0.000 2.086 299 M HA -0.149 4.337 4.480 0.010 0.000 0.261 299 M C 2.155 178.484 176.300 0.048 0.000 1.067 299 M CA 1.570 56.896 55.300 0.042 0.000 1.116 299 M CB -1.022 31.605 32.600 0.046 0.000 1.348 299 M HN -0.040 nan 8.290 nan 0.000 0.407 300 L N 0.465 121.715 121.223 0.044 0.000 2.056 300 L HA -0.138 4.208 4.340 0.010 0.000 0.207 300 L C 2.448 179.336 176.870 0.030 0.000 1.078 300 L CA 1.861 56.723 54.840 0.038 0.000 0.749 300 L CB -0.757 41.321 42.059 0.033 0.000 0.901 300 L HN 0.176 nan 8.230 nan 0.000 0.433 301 R N -0.561 119.950 120.500 0.018 0.000 2.091 301 R HA -0.155 4.192 4.340 0.010 0.000 0.238 301 R C 2.130 178.477 176.300 0.080 0.000 1.136 301 R CA 1.458 57.558 56.100 -0.001 0.000 0.959 301 R CB -0.355 29.876 30.300 -0.114 0.000 0.856 301 R HN 0.543 nan 8.270 nan 0.000 0.437 302 A N -0.402 122.459 122.820 0.069 0.000 1.929 302 A HA -0.128 4.198 4.320 0.010 0.000 0.216 302 A C 2.107 179.750 177.584 0.098 0.000 1.176 302 A CA 1.621 53.713 52.037 0.092 0.000 0.628 302 A CB -0.628 18.413 19.000 0.067 0.000 0.816 302 A HN 0.450 nan 8.150 nan 0.000 0.444 303 S N -0.256 115.489 115.700 0.075 0.000 2.359 303 S HA -0.138 4.338 4.470 0.010 0.000 0.224 303 S C 1.959 176.596 174.600 0.063 0.000 1.035 303 S CA 1.625 59.864 58.200 0.065 0.000 1.018 303 S CB -0.483 62.755 63.200 0.064 0.000 0.876 303 S HN 0.489 nan 8.310 nan 0.000 0.448 304 L N 1.013 122.254 121.223 0.030 0.000 2.056 304 L HA -0.091 4.255 4.340 0.010 0.000 0.207 304 L C 2.400 179.411 176.870 0.234 0.000 1.078 304 L CA 1.437 56.233 54.840 -0.073 0.000 0.749 304 L CB -0.635 41.266 42.059 -0.263 0.000 0.901 304 L HN 0.268 nan 8.230 nan 0.000 0.433 305 D N 0.279 120.876 120.400 0.327 0.000 2.149 305 D HA -0.162 4.484 4.640 0.010 0.000 0.198 305 D C 2.123 178.545 176.300 0.204 0.000 0.990 305 D CA 1.500 55.719 54.000 0.363 0.000 0.839 305 D CB -0.001 40.995 40.800 0.326 0.000 0.948 305 D HN 0.317 nan 8.370 nan 0.000 0.460 306 A N -0.025 122.885 122.820 0.151 0.000 2.167 306 A HA -0.016 4.310 4.320 0.010 0.000 0.214 306 A C 1.771 179.405 177.584 0.083 0.000 1.151 306 A CA 1.566 53.661 52.037 0.097 0.000 0.735 306 A CB -0.250 18.795 19.000 0.076 0.000 0.802 306 A HN 0.306 nan 8.150 nan 0.000 0.467 307 T N -3.223 111.406 114.554 0.125 0.000 3.145 307 T HA 0.218 4.575 4.350 0.010 0.000 0.281 307 T C 1.184 175.826 174.700 -0.097 0.000 1.003 307 T CA 0.548 62.705 62.100 0.096 0.000 0.901 307 T CB -0.376 68.585 68.868 0.155 0.000 1.112 307 T HN 0.551 nan 8.240 nan 0.000 0.535 308 V N -0.796 118.969 119.914 -0.249 0.000 2.867 308 V HA 0.218 4.344 4.120 0.010 0.000 0.260 308 V C 2.248 178.156 176.094 -0.311 0.000 1.099 308 V CA 1.664 63.593 62.300 -0.618 0.000 1.122 308 V CB -1.300 30.354 31.823 -0.282 0.000 0.708 308 V HN 0.498 nan 8.190 nan 0.000 0.490 309 G N -0.033 108.689 108.800 -0.130 0.000 2.985 309 G HA2 0.231 4.197 3.960 0.010 0.000 0.209 309 G HA3 0.231 4.197 3.960 0.010 0.000 0.209 309 G C 0.592 175.494 174.900 0.005 0.000 1.165 309 G CA -0.410 44.660 45.100 -0.050 0.000 0.776 309 G HN 0.513 nan 8.290 nan 0.000 0.541 310 L N 2.490 123.735 121.223 0.036 0.000 2.499 310 L HA 0.189 4.535 4.340 0.010 0.000 0.273 310 L C 1.143 178.164 176.870 0.252 0.000 1.195 310 L CA -0.122 54.808 54.840 0.151 0.000 0.882 310 L CB 0.462 42.680 42.059 0.265 0.000 1.133 310 L HN 0.142 nan 8.230 nan 0.000 0.483 311 T N -0.107 114.512 114.554 0.107 0.000 2.934 311 T HA 0.350 4.706 4.350 0.010 0.000 0.283 311 T C -1.979 172.606 174.700 -0.192 0.000 1.005 311 T CA -2.044 60.095 62.100 0.065 0.000 1.041 311 T CB 1.880 70.755 68.868 0.012 0.000 1.042 311 T HN 0.280 nan 8.240 nan 0.000 0.505 312 P HA -0.021 nan 4.420 nan 0.000 0.218 312 P C 1.464 178.672 177.300 -0.153 0.000 1.149 312 P CA 0.824 63.762 63.100 -0.270 0.000 0.817 312 P CB 0.134 31.855 31.700 0.034 0.000 0.785 313 K N 0.912 121.255 120.400 -0.095 0.000 1.985 313 K HA -0.203 4.123 4.320 0.010 0.000 0.210 313 K C 2.115 178.649 176.600 -0.110 0.000 1.047 313 K CA 1.884 58.124 56.287 -0.077 0.000 0.932 313 K CB -0.307 32.166 32.500 -0.046 0.000 0.716 313 K HN 0.161 nan 8.250 nan 0.000 0.439 314 E N -0.589 119.544 120.200 -0.113 0.000 2.150 314 E HA -0.245 4.111 4.350 0.010 0.000 0.193 314 E C 2.064 178.570 176.600 -0.157 0.000 0.985 314 E CA 0.912 57.244 56.400 -0.113 0.000 0.814 314 E CB -0.606 29.048 29.700 -0.077 0.000 0.752 314 E HN 0.476 nan 8.360 nan 0.000 0.466 315 Y N 2.690 122.740 120.300 -0.417 0.000 2.145 315 Y HA -0.203 4.354 4.550 0.011 0.000 0.286 315 Y C 1.625 177.326 175.900 -0.333 0.000 1.145 315 Y CA 2.110 59.894 58.100 -0.528 0.000 1.148 315 Y CB -0.260 37.491 38.460 -1.183 0.000 0.981 315 Y HN -0.057 nan 8.280 nan 0.000 0.507 316 D N 0.032 120.196 120.400 -0.395 0.000 2.117 316 D HA -0.174 4.472 4.640 0.010 0.000 0.197 316 D C 2.054 178.173 176.300 -0.302 0.000 0.987 316 D CA 1.650 55.417 54.000 -0.388 0.000 0.829 316 D CB -0.355 40.331 40.800 -0.190 0.000 0.961 316 D HN 0.441 nan 8.370 nan 0.000 0.460 317 E N 1.102 121.172 120.200 -0.216 0.000 2.085 317 E HA -0.121 4.235 4.350 0.010 0.000 0.194 317 E C 1.872 178.359 176.600 -0.188 0.000 0.994 317 E CA 1.460 57.760 56.400 -0.166 0.000 0.801 317 E CB -0.371 29.256 29.700 -0.121 0.000 0.743 317 E HN 0.160 nan 8.360 nan 0.000 0.453 318 A N 0.725 123.410 122.820 -0.224 0.000 1.902 318 A HA -0.193 4.134 4.320 0.010 0.000 0.217 318 A C 2.236 179.665 177.584 -0.258 0.000 1.181 318 A CA 1.724 53.630 52.037 -0.218 0.000 0.623 318 A CB -0.478 18.395 19.000 -0.211 0.000 0.818 318 A HN 0.226 nan 8.150 nan 0.000 0.443 319 R N -0.715 119.569 120.500 -0.361 0.000 2.092 319 R HA -0.069 4.277 4.340 0.010 0.000 0.231 319 R C 2.423 178.589 176.300 -0.224 0.000 1.119 319 R CA 1.329 57.228 56.100 -0.335 0.000 0.970 319 R CB -0.272 29.756 30.300 -0.454 0.000 0.864 319 R HN 0.538 nan 8.270 nan 0.000 0.440 320 R N 0.540 120.921 120.500 -0.198 0.000 2.081 320 R HA -0.083 4.263 4.340 0.010 0.000 0.235 320 R C 2.298 178.524 176.300 -0.123 0.000 1.131 320 R CA 1.365 57.381 56.100 -0.140 0.000 0.960 320 R CB -0.459 29.770 30.300 -0.120 0.000 0.856 320 R HN 0.210 nan 8.270 nan 0.000 0.436 321 I N 0.515 121.007 120.570 -0.130 0.000 2.264 321 I HA -0.201 3.975 4.170 0.010 0.000 0.248 321 I C 2.581 178.630 176.117 -0.115 0.000 1.111 321 I CA 1.483 62.716 61.300 -0.112 0.000 1.382 321 I CB -0.727 37.206 38.000 -0.111 0.000 1.060 321 I HN 0.340 nan 8.210 nan 0.000 0.418 322 G N 0.613 109.330 108.800 -0.138 0.000 2.421 322 G HA2 -0.235 3.731 3.960 0.010 0.000 0.216 322 G HA3 -0.235 3.731 3.960 0.010 0.000 0.216 322 G C 1.803 176.635 174.900 -0.113 0.000 1.171 322 G CA 0.477 45.495 45.100 -0.136 0.000 0.775 322 G HN 0.268 nan 8.290 nan 0.000 0.543 323 R N -0.071 120.361 120.500 -0.113 0.000 2.083 323 R HA -0.037 4.309 4.340 0.010 0.000 0.237 323 R C 2.873 179.130 176.300 -0.071 0.000 1.137 323 R CA 1.328 57.372 56.100 -0.092 0.000 0.951 323 R CB -0.273 29.974 30.300 -0.088 0.000 0.851 323 R HN 0.279 nan 8.270 nan 0.000 0.434 324 R N -0.522 119.936 120.500 -0.071 0.000 2.080 324 R HA -0.122 4.224 4.340 0.010 0.000 0.236 324 R C 2.437 178.709 176.300 -0.047 0.000 1.137 324 R CA 1.543 57.609 56.100 -0.056 0.000 0.943 324 R CB -0.734 29.529 30.300 -0.062 0.000 0.846 324 R HN 0.366 nan 8.270 nan 0.000 0.431 325 G N 1.180 109.944 108.800 -0.059 0.000 2.469 325 G HA2 -0.294 3.672 3.960 0.010 0.000 0.219 325 G HA3 -0.294 3.672 3.960 0.010 0.000 0.219 325 G C 1.446 176.340 174.900 -0.009 0.000 1.150 325 G CA 0.705 45.776 45.100 -0.047 0.000 0.763 325 G HN 0.301 nan 8.290 nan 0.000 0.561 326 R N -0.224 120.264 120.500 -0.019 0.000 2.075 326 R HA 0.008 4.354 4.340 0.010 0.000 0.232 326 R C 2.645 178.962 176.300 0.028 0.000 1.126 326 R CA 1.162 57.267 56.100 0.008 0.000 0.963 326 R CB -0.329 29.941 30.300 -0.050 0.000 0.858 326 R HN 0.335 nan 8.270 nan 0.000 0.435 327 R N 1.565 122.066 120.500 0.001 0.000 2.070 327 R HA -0.158 4.188 4.340 0.010 0.000 0.233 327 R C 1.690 178.013 176.300 0.037 0.000 1.137 327 R CA 1.798 57.905 56.100 0.012 0.000 0.945 327 R CB -0.008 30.286 30.300 -0.009 0.000 0.845 327 R HN 0.249 nan 8.270 nan 0.000 0.430 328 E N 0.105 120.322 120.200 0.028 0.000 2.285 328 E HA -0.143 4.213 4.350 0.010 0.000 0.194 328 E C 1.802 178.448 176.600 0.076 0.000 0.997 328 E CA 0.514 56.935 56.400 0.035 0.000 0.845 328 E CB 0.044 29.745 29.700 0.002 0.000 0.782 328 E HN 0.232 nan 8.360 nan 0.000 0.491 329 L N 0.485 121.776 121.223 0.114 0.000 2.056 329 L HA 0.008 4.354 4.340 0.010 0.000 0.207 329 L C 2.179 179.232 176.870 0.304 0.000 1.078 329 L CA 2.047 57.009 54.840 0.203 0.000 0.749 329 L CB -0.860 41.363 42.059 0.274 0.000 0.901 329 L HN 0.062 nan 8.230 nan 0.000 0.433 330 G N -0.893 108.074 108.800 0.279 0.000 2.469 330 G HA2 -0.287 3.679 3.960 0.010 0.000 0.220 330 G HA3 -0.287 3.679 3.960 0.010 0.000 0.220 330 G C 1.390 176.453 174.900 0.270 0.000 1.136 330 G CA 0.973 46.261 45.100 0.313 0.000 0.759 330 G HN 0.585 nan 8.290 nan 0.000 0.562 331 E N -0.063 120.235 120.200 0.163 0.000 2.153 331 E HA -0.070 4.286 4.350 0.010 0.000 0.194 331 E C 2.634 179.292 176.600 0.096 0.000 0.988 331 E CA 0.779 57.244 56.400 0.109 0.000 0.811 331 E CB -0.114 29.624 29.700 0.063 0.000 0.746 331 E HN 0.330 nan 8.360 nan 0.000 0.466 332 V N 0.651 120.610 119.914 0.074 0.000 2.490 332 V HA -0.219 3.907 4.120 0.010 0.000 0.250 332 V C 1.594 177.633 176.094 -0.092 0.000 1.061 332 V CA 1.508 63.781 62.300 -0.044 0.000 1.064 332 V CB -0.477 31.266 31.823 -0.134 0.000 0.670 332 V HN 0.231 nan 8.190 nan 0.000 0.461 333 F N 0.295 120.288 119.950 0.071 0.000 2.802 333 F HA 0.028 4.543 4.527 -0.019 0.000 0.300 333 F C 2.083 177.912 175.800 0.048 0.000 1.168 333 F CA 0.525 58.563 58.000 0.063 0.000 1.433 333 F CB -0.369 38.679 39.000 0.079 0.000 1.115 333 F HN 0.271 nan 8.300 nan 0.000 0.582 334 E N -0.410 119.891 120.200 0.168 0.000 2.358 334 E HA -0.030 4.327 4.350 0.010 0.000 0.195 334 E C 2.328 178.972 176.600 0.073 0.000 1.010 334 E CA 0.738 57.204 56.400 0.110 0.000 0.856 334 E CB -0.081 29.665 29.700 0.077 0.000 0.795 334 E HN 0.497 nan 8.360 nan 0.000 0.504 335 G N 1.244 110.077 108.800 0.054 0.000 2.724 335 G HA2 0.092 4.058 3.960 0.010 0.000 0.205 335 G HA3 0.092 4.058 3.960 0.010 0.000 0.205 335 G C 0.699 175.616 174.900 0.029 0.000 1.112 335 G CA 0.346 45.462 45.100 0.027 0.000 0.793 335 G HN 0.146 nan 8.290 nan 0.000 0.526 336 V N -2.613 117.321 119.914 0.034 0.000 3.019 336 V HA 0.578 4.705 4.120 0.010 0.000 0.317 336 V C 0.148 176.336 176.094 0.157 0.000 1.094 336 V CA -0.708 61.619 62.300 0.044 0.000 1.000 336 V CB 2.098 33.902 31.823 -0.031 0.000 1.060 336 V HN -0.028 nan 8.190 nan 0.000 0.443 337 D N 0.769 121.264 120.400 0.159 0.000 2.216 337 D HA 0.133 4.779 4.640 0.010 0.000 0.208 337 D C 0.685 177.161 176.300 0.293 0.000 0.960 337 D CA 1.957 56.117 54.000 0.266 0.000 0.861 337 D CB 1.047 42.039 40.800 0.319 0.000 0.985 337 D HN 0.770 nan 8.370 nan 0.000 0.493 338 V N -2.243 117.771 119.914 0.167 0.000 3.188 338 V HA 0.521 4.647 4.120 0.010 0.000 0.305 338 V C -1.137 174.971 176.094 0.024 0.000 1.232 338 V CA -1.149 61.249 62.300 0.163 0.000 1.043 338 V CB 2.386 34.201 31.823 -0.014 0.000 1.068 338 V HN -0.157 nan 8.190 nan 0.000 0.439 339 L N 2.170 123.377 121.223 -0.027 0.000 2.331 339 L HA 0.719 5.065 4.340 0.010 0.000 0.275 339 L C -0.961 175.802 176.870 -0.179 0.000 1.022 339 L CA -0.760 53.981 54.840 -0.165 0.000 0.812 339 L CB 1.801 43.697 42.059 -0.272 0.000 1.257 339 L HN 0.654 nan 8.230 nan 0.000 0.435 340 L N 1.901 123.019 121.223 -0.174 0.000 2.376 340 L HA 0.713 5.060 4.340 0.010 0.000 0.275 340 L C -0.370 176.360 176.870 -0.233 0.000 0.987 340 L CA 0.438 55.171 54.840 -0.178 0.000 0.828 340 L CB 1.842 43.826 42.059 -0.125 0.000 1.249 340 L HN 0.671 nan 8.230 nan 0.000 0.409 341 T N 2.424 116.820 114.554 -0.264 0.000 2.647 341 T HA 0.529 4.885 4.350 0.010 0.000 0.295 341 T C -1.084 173.428 174.700 -0.313 0.000 1.126 341 T CA -0.391 61.505 62.100 -0.340 0.000 1.040 341 T CB 0.431 69.212 68.868 -0.146 0.000 1.472 341 T HN 0.285 nan 8.240 nan 0.000 0.500 342 Y N 0.866 121.113 120.300 -0.088 0.000 2.326 342 Y HA 0.339 4.898 4.550 0.015 0.000 0.333 342 Y C 1.868 177.745 175.900 -0.039 0.000 1.240 342 Y CA -0.151 57.865 58.100 -0.140 0.000 1.365 342 Y CB 0.752 38.979 38.460 -0.389 0.000 1.289 342 Y HN 0.489 nan 8.280 nan 0.000 0.548 343 S N 0.553 116.329 115.700 0.126 0.000 2.503 343 S HA 0.485 4.961 4.470 0.010 0.000 0.215 343 S C 0.237 174.900 174.600 0.106 0.000 1.003 343 S CA 0.339 58.597 58.200 0.098 0.000 0.910 343 S CB 0.242 63.468 63.200 0.043 0.000 0.790 343 S HN 0.735 nan 8.310 nan 0.000 0.514 344 A N 0.833 123.715 122.820 0.103 0.000 2.601 344 A HA 0.639 4.966 4.320 0.010 0.000 0.291 344 A C -2.688 174.935 177.584 0.064 0.000 1.075 344 A CA -1.069 51.042 52.037 0.124 0.000 0.671 344 A CB 0.050 19.093 19.000 0.071 0.000 1.277 344 A HN -0.079 nan 8.150 nan 0.000 0.417 345 P HA 0.121 nan 4.420 nan 0.000 0.219 345 P C 0.887 178.171 177.300 -0.026 0.000 1.146 345 P CA 2.129 65.298 63.100 0.116 0.000 0.808 345 P CB 0.257 32.127 31.700 0.284 0.000 0.779 346 G N -2.539 106.316 108.800 0.091 0.000 2.441 346 G HA2 0.255 4.221 3.960 0.010 0.000 0.225 346 G HA3 0.255 4.221 3.960 0.010 0.000 0.225 346 G C -0.974 173.991 174.900 0.108 0.000 1.200 346 G CA -0.034 45.094 45.100 0.047 0.000 0.947 346 G HN 0.054 nan 8.290 nan 0.000 0.484 347 T N -0.478 114.080 114.554 0.007 0.000 2.856 347 T HA 0.572 4.928 4.350 0.010 0.000 0.306 347 T C 0.901 175.440 174.700 -0.269 0.000 1.062 347 T CA 0.708 62.761 62.100 -0.079 0.000 1.083 347 T CB 1.036 69.839 68.868 -0.109 0.000 0.984 347 T HN 1.994 nan 8.240 nan 0.000 0.542 348 A N 3.381 125.879 122.820 -0.537 0.000 2.567 348 A HA 0.408 4.735 4.320 0.010 0.000 0.240 348 A C -2.065 175.354 177.584 -0.275 0.000 1.053 348 A CA -1.014 50.458 52.037 -0.942 0.000 0.755 348 A CB -0.998 17.640 19.000 -0.604 0.000 0.978 348 A HN 0.717 nan 8.150 nan 0.000 0.507 349 P HA 0.287 nan 4.420 nan 0.000 0.272 349 P C -0.064 177.209 177.300 -0.045 0.000 1.223 349 P CA 0.167 63.240 63.100 -0.045 0.000 0.784 349 P CB 0.658 32.344 31.700 -0.022 0.000 0.923 350 A N 2.730 125.427 122.820 -0.205 0.000 2.407 350 A HA 0.074 4.400 4.320 0.010 0.000 0.248 350 A C 1.448 178.892 177.584 -0.234 0.000 1.082 350 A CA -0.026 51.693 52.037 -0.530 0.000 0.785 350 A CB 0.055 18.773 19.000 -0.469 0.000 1.020 350 A HN 0.439 nan 8.150 nan 0.000 0.489 351 K N 1.860 122.139 120.400 -0.201 0.000 2.113 351 K HA -0.203 4.123 4.320 0.010 0.000 0.208 351 K C 2.118 178.679 176.600 -0.066 0.000 1.047 351 K CA 1.637 57.874 56.287 -0.083 0.000 0.928 351 K CB -0.703 31.767 32.500 -0.051 0.000 0.716 351 K HN 0.832 nan 8.250 nan 0.000 0.446 352 A N 1.195 123.962 122.820 -0.089 0.000 2.076 352 A HA -0.125 4.202 4.320 0.010 0.000 0.220 352 A C 2.080 179.641 177.584 -0.039 0.000 1.160 352 A CA 1.112 53.114 52.037 -0.058 0.000 0.653 352 A CB -0.544 18.417 19.000 -0.065 0.000 0.801 352 A HN 0.228 nan 8.150 nan 0.000 0.455 353 L N -1.515 119.682 121.223 -0.044 0.000 2.552 353 L HA 0.120 4.467 4.340 0.010 0.000 0.227 353 L C 1.533 178.403 176.870 0.000 0.000 1.146 353 L CA 0.302 55.131 54.840 -0.018 0.000 0.858 353 L CB -0.548 41.502 42.059 -0.016 0.000 0.969 353 L HN 0.529 nan 8.230 nan 0.000 0.451 354 A N 0.586 123.405 122.820 -0.002 0.000 2.560 354 A HA -0.206 4.120 4.320 0.010 0.000 0.299 354 A C 0.515 178.117 177.584 0.030 0.000 1.484 354 A CA 0.990 53.034 52.037 0.013 0.000 0.749 354 A CB -1.659 17.348 19.000 0.012 0.000 1.072 354 A HN 0.392 nan 8.150 nan 0.000 0.426 355 S N -1.106 114.618 115.700 0.040 0.000 2.548 355 S HA 0.646 5.122 4.470 0.010 0.000 0.276 355 S C 0.882 175.544 174.600 0.103 0.000 1.129 355 S CA 0.558 58.799 58.200 0.068 0.000 0.931 355 S CB 1.433 64.674 63.200 0.069 0.000 1.068 355 S HN 1.510 nan 8.310 nan 0.000 0.480 356 T N 0.919 115.550 114.554 0.128 0.000 3.169 356 T HA 0.520 4.876 4.350 0.010 0.000 0.250 356 T C 1.043 175.916 174.700 0.289 0.000 1.111 356 T CA 0.412 62.623 62.100 0.184 0.000 1.010 356 T CB -0.760 68.193 68.868 0.141 0.000 0.984 356 T HN 1.785 nan 8.240 nan 0.000 0.537 357 G N 0.967 109.921 108.800 0.256 0.000 2.712 357 G HA2 -0.011 3.955 3.960 0.010 0.000 0.686 357 G HA3 -0.011 3.955 3.960 0.010 0.000 0.686 357 G C -1.198 173.818 174.900 0.193 0.000 1.181 357 G CA -0.616 44.674 45.100 0.317 0.000 0.762 357 G HN 0.427 nan 8.290 nan 0.000 0.641 358 D N 1.749 122.256 120.400 0.180 0.000 2.317 358 D HA 0.470 5.116 4.640 0.010 0.000 0.252 358 D C -0.967 175.398 176.300 0.107 0.000 1.174 358 D CA -1.979 52.094 54.000 0.121 0.000 0.866 358 D CB 1.465 42.331 40.800 0.109 0.000 1.127 358 D HN 0.071 nan 8.370 nan 0.000 0.467 359 P HA 0.032 nan 4.420 nan 0.000 0.249 359 P C 1.009 178.326 177.300 0.029 0.000 1.241 359 P CA 0.164 63.289 63.100 0.042 0.000 0.781 359 P CB -0.044 31.658 31.700 0.004 0.000 1.088 360 R N -0.734 119.772 120.500 0.010 0.000 2.170 360 R HA -0.174 4.172 4.340 0.010 0.000 0.242 360 R C 0.873 177.196 176.300 0.038 0.000 1.145 360 R CA 1.577 57.700 56.100 0.038 0.000 0.984 360 R CB -1.464 28.816 30.300 -0.032 0.000 0.869 360 R HN 0.232 nan 8.270 nan 0.000 0.455 361 Y N 0.468 120.906 120.300 0.231 0.000 2.466 361 Y HA 0.225 4.781 4.550 0.009 0.000 0.272 361 Y C 1.458 177.565 175.900 0.343 0.000 1.169 361 Y CA -0.081 58.175 58.100 0.260 0.000 1.285 361 Y CB 0.286 38.873 38.460 0.212 0.000 1.078 361 Y HN 0.186 nan 8.280 nan 0.000 0.523 362 N N 0.015 118.919 118.700 0.340 0.000 2.564 362 N HA -0.021 4.725 4.740 0.010 0.000 0.202 362 N C 1.947 177.570 175.510 0.188 0.000 1.052 362 N CA 0.406 53.655 53.050 0.331 0.000 0.872 362 N CB -0.256 38.346 38.487 0.192 0.000 1.303 362 N HN 0.355 nan 8.380 nan 0.000 0.440 363 R N 1.676 122.143 120.500 -0.054 0.000 2.119 363 R HA -0.147 4.199 4.340 0.010 0.000 0.246 363 R C 2.091 178.218 176.300 -0.288 0.000 1.146 363 R CA 1.402 57.257 56.100 -0.409 0.000 0.962 363 R CB -0.975 28.723 30.300 -1.002 0.000 0.863 363 R HN 0.122 nan 8.270 nan 0.000 0.442 364 L N 0.821 121.911 121.223 -0.222 0.000 1.990 364 L HA -0.138 4.208 4.340 0.010 0.000 0.213 364 L C 2.059 178.741 176.870 -0.313 0.000 1.072 364 L CA 1.810 56.456 54.840 -0.324 0.000 0.755 364 L CB -0.724 41.012 42.059 -0.539 0.000 0.889 364 L HN 0.340 nan 8.230 nan 0.000 0.432 365 W N -0.629 120.768 121.300 0.161 0.000 2.392 365 W HA -0.110 4.558 4.660 0.014 0.000 0.279 365 W C 2.360 178.951 176.519 0.120 0.000 1.225 365 W CA 1.037 58.472 57.345 0.150 0.000 1.233 365 W CB -1.223 28.330 29.460 0.155 0.000 1.122 365 W HN 0.084 nan 8.180 nan 0.000 0.561 366 T N 1.148 115.842 114.554 0.233 0.000 2.821 366 T HA -0.173 4.183 4.350 0.010 0.000 0.267 366 T C 1.755 176.493 174.700 0.064 0.000 1.046 366 T CA 1.237 63.440 62.100 0.171 0.000 1.139 366 T CB -0.492 68.468 68.868 0.154 0.000 0.871 366 T HN 0.012 nan 8.240 nan 0.000 0.454 367 L N 0.778 122.029 121.223 0.047 0.000 2.109 367 L HA 0.105 4.451 4.340 0.010 0.000 0.207 367 L C 2.101 178.920 176.870 -0.086 0.000 1.086 367 L CA 1.600 56.399 54.840 -0.067 0.000 0.760 367 L CB -0.663 41.377 42.059 -0.031 0.000 0.910 367 L HN 0.119 nan 8.230 nan 0.000 0.437 368 M N -0.751 118.862 119.600 0.022 0.000 2.175 368 M HA 0.096 4.582 4.480 0.010 0.000 0.264 368 M C 1.910 178.294 176.300 0.140 0.000 1.063 368 M CA 1.326 56.675 55.300 0.083 0.000 1.119 368 M CB -1.494 31.236 32.600 0.218 0.000 1.377 368 M HN 0.514 nan 8.290 nan 0.000 0.415 369 G N 0.248 109.180 108.800 0.221 0.000 2.213 369 G HA2 -0.233 3.733 3.960 0.010 0.000 0.236 369 G HA3 -0.233 3.733 3.960 0.010 0.000 0.236 369 G C 0.094 175.301 174.900 0.512 0.000 0.991 369 G CA 0.236 45.570 45.100 0.390 0.000 0.629 369 G HN 0.475 nan 8.290 nan 0.000 0.517 370 N N 2.689 121.658 118.700 0.449 0.000 2.374 370 N HA 0.403 5.149 4.740 0.010 0.000 0.241 370 N C -2.067 173.554 175.510 0.185 0.000 1.262 370 N CA -0.092 53.147 53.050 0.314 0.000 0.880 370 N CB 0.594 39.274 38.487 0.323 0.000 1.105 370 N HN 0.267 nan 8.380 nan 0.000 0.438 371 P HA 0.128 nan 4.420 nan 0.000 0.276 371 P C -0.746 176.569 177.300 0.024 0.000 1.235 371 P CA -0.160 62.958 63.100 0.031 0.000 0.772 371 P CB 0.474 32.168 31.700 -0.009 0.000 0.871 372 C N 3.257 122.567 119.300 0.018 0.000 2.563 372 C HA 0.630 5.096 4.460 0.010 0.000 0.314 372 C C 0.005 174.967 174.990 -0.045 0.000 1.199 372 C CA -0.428 58.575 59.018 -0.025 0.000 1.564 372 C CB 1.731 29.476 27.740 0.009 0.000 2.173 372 C HN 0.356 nan 8.230 nan 0.000 0.485 373 V N 3.363 123.239 119.914 -0.062 0.000 2.638 373 V HA 0.459 4.585 4.120 0.010 0.000 0.306 373 V C -0.343 175.715 176.094 -0.061 0.000 1.052 373 V CA -0.538 61.724 62.300 -0.064 0.000 0.885 373 V CB 1.821 33.617 31.823 -0.045 0.000 0.999 373 V HN 0.897 nan 8.190 nan 0.000 0.424 374 N N 2.886 121.550 118.700 -0.061 0.000 2.479 374 N HA 0.497 5.243 4.740 0.010 0.000 0.285 374 N C -1.411 174.081 175.510 -0.030 0.000 1.075 374 N CA -0.213 52.814 53.050 -0.038 0.000 0.967 374 N CB 1.908 40.382 38.487 -0.023 0.000 1.137 374 N HN 0.428 nan 8.380 nan 0.000 0.472 375 V N 5.061 124.961 119.914 -0.023 0.000 2.376 375 V HA 0.340 4.466 4.120 0.010 0.000 0.287 375 V C -2.230 173.854 176.094 -0.016 0.000 1.015 375 V CA -1.737 60.551 62.300 -0.021 0.000 0.834 375 V CB 1.481 33.292 31.823 -0.019 0.000 1.001 375 V HN 0.682 nan 8.190 nan 0.000 0.428 376 P HA 0.128 nan 4.420 nan 0.000 0.264 376 P C 0.419 177.704 177.300 -0.025 0.000 1.193 376 P CA 0.419 63.511 63.100 -0.014 0.000 0.763 376 P CB 1.224 32.917 31.700 -0.011 0.000 0.810 377 V N 3.275 123.173 119.914 -0.026 0.000 2.840 377 V HA 0.188 4.315 4.120 0.010 0.000 0.234 377 V C 0.634 176.707 176.094 -0.035 0.000 1.159 377 V CA 1.099 63.381 62.300 -0.031 0.000 1.194 377 V CB -0.459 31.349 31.823 -0.025 0.000 0.971 377 V HN 0.438 nan 8.190 nan 0.000 0.494 378 L N -2.320 118.879 121.223 -0.039 0.000 2.828 378 L HA 0.692 5.038 4.340 0.010 0.000 0.264 378 L C -1.229 175.601 176.870 -0.066 0.000 1.106 378 L CA -1.102 53.709 54.840 -0.047 0.000 0.955 378 L CB 1.546 43.583 42.059 -0.036 0.000 1.558 378 L HN -0.122 nan 8.230 nan 0.000 0.386 379 K N 0.127 120.485 120.400 -0.071 0.000 2.397 379 K HA 0.813 5.140 4.320 0.010 0.000 0.253 379 K C -1.650 174.908 176.600 -0.071 0.000 0.932 379 K CA -0.796 55.435 56.287 -0.093 0.000 0.795 379 K CB 2.717 35.145 32.500 -0.120 0.000 1.159 379 K HN 0.444 nan 8.250 nan 0.000 0.424 380 V N 1.761 121.630 119.914 -0.075 0.000 2.384 380 V HA 0.414 4.541 4.120 0.010 0.000 0.287 380 V C 0.962 177.012 176.094 -0.073 0.000 1.020 380 V CA -0.241 62.023 62.300 -0.060 0.000 0.850 380 V CB 1.077 32.871 31.823 -0.049 0.000 0.987 380 V HN 1.068 nan 8.190 nan 0.000 0.436 381 G N 3.672 112.437 108.800 -0.057 0.000 2.203 381 G HA2 -0.002 3.964 3.960 0.010 0.000 0.263 381 G HA3 -0.002 3.964 3.960 0.010 0.000 0.263 381 G C 1.169 176.022 174.900 -0.079 0.000 1.012 381 G CA 0.755 45.820 45.100 -0.058 0.000 0.749 381 G HN 2.289 nan 8.290 nan 0.000 0.512 382 G N -2.324 106.430 108.800 -0.077 0.000 2.176 382 G HA2 -0.173 3.794 3.960 0.010 0.000 0.253 382 G HA3 -0.173 3.794 3.960 0.010 0.000 0.253 382 G C 0.258 175.083 174.900 -0.125 0.000 0.979 382 G CA 0.496 45.550 45.100 -0.077 0.000 0.641 382 G HN 1.221 nan 8.290 nan 0.000 0.530 383 L N 1.195 122.317 121.223 -0.167 0.000 2.282 383 L HA 0.431 4.777 4.340 0.010 0.000 0.288 383 L C -1.979 174.778 176.870 -0.189 0.000 1.033 383 L CA -1.732 52.982 54.840 -0.212 0.000 0.807 383 L CB 1.128 43.022 42.059 -0.276 0.000 1.209 383 L HN -0.133 nan 8.230 nan 0.000 0.423 384 P HA 0.139 nan 4.420 nan 0.000 0.267 384 P C -0.653 176.613 177.300 -0.057 0.000 1.200 384 P CA 0.173 63.156 63.100 -0.195 0.000 0.772 384 P CB 0.736 32.268 31.700 -0.281 0.000 0.855 385 I N 1.831 122.380 120.570 -0.035 0.000 2.534 385 I HA 0.483 4.659 4.170 0.010 0.000 0.288 385 I C 0.547 176.671 176.117 0.012 0.000 1.077 385 I CA -0.136 61.172 61.300 0.013 0.000 1.051 385 I CB 1.680 39.680 38.000 0.001 0.000 1.234 385 I HN 0.426 nan 8.210 nan 0.000 0.425 386 G N 4.802 113.623 108.800 0.036 0.000 2.685 386 G HA2 0.801 4.767 3.960 0.010 0.000 0.298 386 G HA3 0.801 4.767 3.960 0.010 0.000 0.298 386 G C -0.927 173.984 174.900 0.017 0.000 1.277 386 G CA -0.540 44.571 45.100 0.018 0.000 0.986 386 G HN 0.470 nan 8.290 nan 0.000 0.487 387 V N -2.440 117.469 119.914 -0.009 0.000 3.001 387 V HA 0.782 4.908 4.120 0.010 0.000 0.314 387 V C -0.590 175.476 176.094 -0.047 0.000 1.099 387 V CA -1.091 61.188 62.300 -0.034 0.000 0.989 387 V CB 1.663 33.448 31.823 -0.063 0.000 1.040 387 V HN 0.833 nan 8.190 nan 0.000 0.434 388 Q N 1.520 121.273 119.800 -0.078 0.000 2.348 388 Q HA 0.658 5.004 4.340 0.010 0.000 0.265 388 Q C -1.630 174.275 176.000 -0.158 0.000 0.998 388 Q CA -0.583 55.157 55.803 -0.104 0.000 0.831 388 Q CB 2.012 30.691 28.738 -0.100 0.000 1.251 388 Q HN 0.800 nan 8.270 nan 0.000 0.456 389 V N 6.472 126.311 119.914 -0.123 0.000 2.407 389 V HA 0.420 4.546 4.120 0.010 0.000 0.278 389 V C -0.137 175.874 176.094 -0.138 0.000 1.037 389 V CA -0.321 61.909 62.300 -0.117 0.000 0.900 389 V CB 1.081 32.867 31.823 -0.062 0.000 0.983 389 V HN 0.716 nan 8.190 nan 0.000 0.459 390 I N 4.253 124.730 120.570 -0.156 0.000 2.498 390 I HA 0.785 4.961 4.170 0.010 0.000 0.290 390 I C 0.219 176.386 176.117 0.083 0.000 1.032 390 I CA -0.381 60.851 61.300 -0.114 0.000 1.073 390 I CB 1.940 39.730 38.000 -0.350 0.000 1.251 390 I HN 0.670 nan 8.210 nan 0.000 0.426 391 A N 5.783 128.627 122.820 0.039 0.000 2.347 391 A HA 0.702 5.028 4.320 0.010 0.000 0.301 391 A C -0.219 177.106 177.584 -0.433 0.000 1.163 391 A CA -0.769 51.247 52.037 -0.036 0.000 0.860 391 A CB 1.175 20.150 19.000 -0.042 0.000 1.367 391 A HN 0.765 nan 8.150 nan 0.000 0.461 392 R N -0.245 119.752 120.500 -0.837 0.000 2.679 392 R HA 0.111 4.457 4.340 0.010 0.000 0.268 392 R C -0.609 175.521 176.300 -0.284 0.000 1.044 392 R CA -0.179 55.369 56.100 -0.920 0.000 1.105 392 R CB 0.049 29.976 30.300 -0.622 0.000 0.989 392 R HN 0.612 nan 8.270 nan 0.000 0.447 393 F N 3.380 123.193 119.950 -0.229 0.000 2.612 393 F HA 0.082 4.612 4.527 0.006 0.000 0.389 393 F C 1.283 177.055 175.800 -0.047 0.000 1.055 393 F CA 2.103 60.068 58.000 -0.057 0.000 1.232 393 F CB 0.423 39.427 39.000 0.007 0.000 1.044 393 F HN 0.849 nan 8.300 nan 0.000 0.560 394 G N 4.072 112.483 108.800 -0.649 0.000 2.217 394 G HA2 -0.343 3.623 3.960 0.010 0.000 0.246 394 G HA3 -0.343 3.623 3.960 0.010 0.000 0.246 394 G C 0.513 175.287 174.900 -0.210 0.000 0.990 394 G CA 0.223 45.075 45.100 -0.414 0.000 0.627 394 G HN 0.719 nan 8.290 nan 0.000 0.522 395 N N 1.047 119.652 118.700 -0.158 0.000 2.758 395 N HA 0.301 5.047 4.740 0.010 0.000 0.293 395 N C 0.460 175.956 175.510 -0.023 0.000 1.273 395 N CA 0.027 53.029 53.050 -0.079 0.000 1.022 395 N CB 0.153 38.613 38.487 -0.045 0.000 1.334 395 N HN 0.314 nan 8.380 nan 0.000 0.519 396 D N 1.412 121.800 120.400 -0.020 0.000 2.123 396 D HA -0.185 4.462 4.640 0.010 0.000 0.196 396 D C 2.077 178.488 176.300 0.184 0.000 0.992 396 D CA 1.012 55.075 54.000 0.105 0.000 0.833 396 D CB 0.047 41.001 40.800 0.257 0.000 0.954 396 D HN 0.360 nan 8.370 nan 0.000 0.455 397 A N 0.027 122.913 122.820 0.111 0.000 1.908 397 A HA -0.279 4.047 4.320 0.010 0.000 0.218 397 A C 2.050 179.744 177.584 0.183 0.000 1.181 397 A CA 1.806 53.925 52.037 0.137 0.000 0.627 397 A CB -0.961 18.006 19.000 -0.055 0.000 0.818 397 A HN 0.465 nan 8.150 nan 0.000 0.445 398 H N -0.843 118.238 119.070 0.019 0.000 2.428 398 H HA 0.036 4.591 4.556 -0.002 0.000 0.296 398 H C 2.309 177.668 175.328 0.051 0.000 1.062 398 H CA 0.827 56.889 56.048 0.022 0.000 1.350 398 H CB 0.060 29.815 29.762 -0.011 0.000 1.403 398 H HN 0.485 nan 8.280 nan 0.000 0.533 399 A N 0.951 123.784 122.820 0.023 0.000 1.933 399 A HA -0.124 4.202 4.320 0.010 0.000 0.218 399 A C 2.488 180.083 177.584 0.018 0.000 1.175 399 A CA 1.064 53.080 52.037 -0.036 0.000 0.628 399 A CB -0.644 18.353 19.000 -0.005 0.000 0.814 399 A HN 0.396 nan 8.150 nan 0.000 0.444 400 L N -1.045 120.236 121.223 0.097 0.000 2.072 400 L HA -0.105 4.241 4.340 0.010 0.000 0.205 400 L C 3.084 180.094 176.870 0.233 0.000 1.079 400 L CA 0.895 55.822 54.840 0.145 0.000 0.752 400 L CB -0.548 41.620 42.059 0.182 0.000 0.906 400 L HN 0.407 nan 8.230 nan 0.000 0.436 401 A N -0.304 122.653 122.820 0.228 0.000 1.902 401 A HA -0.199 4.128 4.320 0.010 0.000 0.217 401 A C 2.357 180.062 177.584 0.201 0.000 1.181 401 A CA 2.396 54.580 52.037 0.246 0.000 0.623 401 A CB -0.875 18.254 19.000 0.215 0.000 0.818 401 A HN 0.382 nan 8.150 nan 0.000 0.443 402 T N -0.040 114.548 114.554 0.056 0.000 2.857 402 T HA 0.110 4.466 4.350 0.010 0.000 0.266 402 T C 2.208 177.025 174.700 0.195 0.000 1.048 402 T CA 1.212 63.342 62.100 0.051 0.000 1.139 402 T CB -0.329 68.428 68.868 -0.186 0.000 0.874 402 T HN 0.578 nan 8.240 nan 0.000 0.455 403 A N 1.172 124.077 122.820 0.141 0.000 1.902 403 A HA -0.109 4.218 4.320 0.010 0.000 0.217 403 A C 2.099 179.807 177.584 0.207 0.000 1.181 403 A CA 1.175 53.287 52.037 0.125 0.000 0.623 403 A CB -0.967 18.070 19.000 0.062 0.000 0.818 403 A HN 0.623 nan 8.150 nan 0.000 0.443 404 W N 0.281 121.611 121.300 0.050 0.000 2.335 404 W HA -0.234 4.433 4.660 0.012 0.000 0.311 404 W C 1.987 178.536 176.519 0.050 0.000 1.213 404 W CA 1.531 58.904 57.345 0.045 0.000 1.274 404 W CB -1.169 28.329 29.460 0.063 0.000 1.148 404 W HN 0.465 nan 8.180 nan 0.000 0.498 405 F N 0.695 120.771 119.950 0.209 0.000 2.126 405 F HA -0.234 4.317 4.527 0.039 0.000 0.299 405 F C 2.295 178.143 175.800 0.079 0.000 1.096 405 F CA 2.146 60.190 58.000 0.074 0.000 1.255 405 F CB -0.943 38.065 39.000 0.013 0.000 0.997 405 F HN -0.163 nan 8.300 nan 0.000 0.479 406 L N 0.216 121.371 121.223 -0.113 0.000 2.056 406 L HA -0.183 4.163 4.340 0.010 0.000 0.207 406 L C 2.377 179.138 176.870 -0.181 0.000 1.078 406 L CA 1.787 56.486 54.840 -0.235 0.000 0.749 406 L CB -0.519 41.543 42.059 0.006 0.000 0.901 406 L HN 0.263 nan 8.230 nan 0.000 0.433 407 E N -0.189 119.984 120.200 -0.045 0.000 2.058 407 E HA -0.255 4.101 4.350 0.010 0.000 0.194 407 E C 1.703 178.277 176.600 -0.043 0.000 0.997 407 E CA 1.558 57.943 56.400 -0.024 0.000 0.801 407 E CB -0.080 29.631 29.700 0.018 0.000 0.746 407 E HN 0.507 nan 8.360 nan 0.000 0.450 408 D N 0.469 120.857 120.400 -0.019 0.000 2.144 408 D HA -0.118 4.528 4.640 0.010 0.000 0.199 408 D C 1.896 178.105 176.300 -0.152 0.000 0.984 408 D CA 1.222 55.199 54.000 -0.040 0.000 0.834 408 D CB -0.295 40.508 40.800 0.006 0.000 0.955 408 D HN 0.166 nan 8.370 nan 0.000 0.465 409 A N 0.839 123.460 122.820 -0.331 0.000 1.883 409 A HA -0.146 4.180 4.320 0.010 0.000 0.217 409 A C 2.394 179.868 177.584 -0.184 0.000 1.186 409 A CA 1.042 52.868 52.037 -0.351 0.000 0.624 409 A CB -0.899 17.728 19.000 -0.621 0.000 0.822 409 A HN 0.211 nan 8.150 nan 0.000 0.444 410 L N -0.730 120.399 121.223 -0.156 0.000 2.131 410 L HA -0.183 4.163 4.340 0.010 0.000 0.210 410 L C 2.918 179.749 176.870 -0.065 0.000 1.092 410 L CA 0.941 55.726 54.840 -0.092 0.000 0.759 410 L CB -0.420 41.593 42.059 -0.075 0.000 0.903 410 L HN 0.435 nan 8.230 nan 0.000 0.435 411 A N -1.164 121.620 122.820 -0.060 0.000 2.172 411 A HA -0.115 4.211 4.320 0.010 0.000 0.216 411 A C 0.637 178.201 177.584 -0.034 0.000 1.154 411 A CA 0.522 52.537 52.037 -0.036 0.000 0.701 411 A CB -0.055 18.933 19.000 -0.020 0.000 0.789 411 A HN 0.348 nan 8.150 nan 0.000 0.465 412 K N -1.934 118.437 120.400 -0.049 0.000 3.647 412 K HA -0.076 4.250 4.320 0.010 0.000 0.301 412 K C -0.117 176.464 176.600 -0.032 0.000 1.150 412 K CA 1.029 57.292 56.287 -0.040 0.000 0.892 412 K CB -2.352 30.133 32.500 -0.026 0.000 1.381 412 K HN 1.452 nan 8.250 nan 0.000 0.450 413 S N 0.000 115.675 115.700 -0.042 0.000 2.498 413 S HA 0.000 4.476 4.470 0.010 0.000 0.327 413 S CA 0.000 nan 58.200 nan 0.000 1.107 413 S CB 0.000 nan 63.200 nan 0.000 0.593 413 S HN 0.000 nan 8.310 nan 0.000 0.517