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 2wkn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AETLIKVDLN QSPYDNPQVH NRWHPDIPMA VWVEPGAEFK LETYDWTGGA DATA SEQUENCE IKNDDSAEDV RDVDLSTVHF LSGPVGVKGA EPGDLLVVDL LDIGARDDSL DATA SEQUENCE WGFNGFFSKQ NGGGFLDEHF PLAQKSIWDF HGMFTKSRHI PGVNFAGLIH DATA SEQUENCE PGLIGCLPDP KMLASWNERE TGLIATDPDR IPGLANPPNA TTAHMGQMQG DATA SEQUENCE EARDKAAAEG ARTVPPREHG GNCDIKDLSR GSRVFFPVYV DGAGLSVGDL DATA SEQUENCE HFSQGDGEIT FCGAIEMAGW VHMKVSLIKG GMAKYGIKNP IFKPSPMTPN DATA SEQUENCE YKDYLIFEGI SVDEKGKQHY LDVTVAYRQA CLNAIEYLKK FGYSGAQAYS DATA SEQUENCE LLGTAPVQGH ISGVVDVPNA CATLWLPTEI FDFDINPTAE GPQKIITGGV DATA SEQUENCE DLPIAQDK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.507 177.584 -0.128 0.000 1.274 2 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 2 A CB 0.000 18.832 19.000 -0.280 0.000 0.831 3 E N 0.991 121.165 120.200 -0.043 0.000 2.313 3 E HA 0.478 4.826 4.350 -0.002 0.000 0.276 3 E C -0.577 176.021 176.600 -0.004 0.000 1.031 3 E CA -0.346 56.036 56.400 -0.030 0.000 0.857 3 E CB 0.656 30.352 29.700 -0.007 0.000 1.040 3 E HN 0.354 nan 8.360 nan 0.000 0.408 4 T N 4.355 118.891 114.554 -0.030 0.000 2.738 4 T HA 0.100 4.449 4.350 -0.002 0.000 0.293 4 T C 0.975 175.686 174.700 0.017 0.000 0.913 4 T CA -0.214 61.886 62.100 0.001 0.000 1.103 4 T CB 0.128 68.973 68.868 -0.038 0.000 0.880 4 T HN 0.456 nan 8.240 nan 0.000 0.526 5 L N 3.333 124.583 121.223 0.045 0.000 2.446 5 L HA 0.368 4.706 4.340 -0.002 0.000 0.219 5 L C 0.522 177.384 176.870 -0.014 0.000 1.116 5 L CA 0.675 55.503 54.840 -0.021 0.000 0.844 5 L CB 0.065 42.039 42.059 -0.141 0.000 0.970 5 L HN 0.543 nan 8.230 nan 0.000 0.457 6 I N 0.346 120.930 120.570 0.023 0.000 2.468 6 I HA 0.243 4.412 4.170 -0.002 0.000 0.285 6 I C -0.587 175.541 176.117 0.018 0.000 1.039 6 I CA -0.442 60.871 61.300 0.022 0.000 1.074 6 I CB 1.942 39.962 38.000 0.035 0.000 1.228 6 I HN -0.043 nan 8.210 nan 0.000 0.436 7 K N 5.068 125.470 120.400 0.002 0.000 2.156 7 K HA 0.795 5.114 4.320 -0.002 0.000 0.254 7 K C -1.163 175.410 176.600 -0.045 0.000 0.950 7 K CA -0.868 55.407 56.287 -0.019 0.000 0.849 7 K CB 3.032 35.520 32.500 -0.020 0.000 1.100 7 K HN 0.210 nan 8.250 nan 0.000 0.434 8 V N 1.750 121.604 119.914 -0.100 0.000 2.577 8 V HA 0.130 4.249 4.120 -0.002 0.000 0.303 8 V C -1.250 174.719 176.094 -0.208 0.000 1.042 8 V CA -0.775 61.386 62.300 -0.230 0.000 0.872 8 V CB 1.917 33.491 31.823 -0.414 0.000 0.998 8 V HN 0.747 nan 8.190 nan 0.000 0.423 9 D N 4.143 124.438 120.400 -0.176 0.000 2.392 9 D HA 0.337 4.976 4.640 -0.002 0.000 0.228 9 D C 0.975 177.215 176.300 -0.099 0.000 1.074 9 D CA -0.303 53.642 54.000 -0.091 0.000 0.838 9 D CB 1.587 42.379 40.800 -0.014 0.000 1.067 9 D HN 0.411 nan 8.370 nan 0.000 0.511 10 L N 3.122 124.289 121.223 -0.093 0.000 2.187 10 L HA -0.139 4.200 4.340 -0.002 0.000 0.213 10 L C 1.443 178.385 176.870 0.119 0.000 1.100 10 L CA 0.713 55.549 54.840 -0.006 0.000 0.765 10 L CB -0.154 41.922 42.059 0.027 0.000 0.904 10 L HN 0.405 nan 8.230 nan 0.000 0.437 11 N N -0.585 118.164 118.700 0.081 0.000 2.353 11 N HA -0.035 4.704 4.740 -0.002 0.000 0.185 11 N C 0.634 176.194 175.510 0.083 0.000 1.098 11 N CA 0.222 53.321 53.050 0.081 0.000 0.872 11 N CB 0.299 38.819 38.487 0.055 0.000 0.970 11 N HN 0.433 nan 8.380 nan 0.000 0.467 12 Q N 0.922 120.785 119.800 0.106 0.000 2.261 12 Q HA 0.160 4.499 4.340 -0.002 0.000 0.252 12 Q C -0.297 175.780 176.000 0.129 0.000 0.915 12 Q CA -0.203 55.663 55.803 0.106 0.000 0.915 12 Q CB 1.001 29.802 28.738 0.105 0.000 1.204 12 Q HN -0.029 nan 8.270 nan 0.000 0.421 13 S N 4.362 120.085 115.700 0.039 0.000 2.537 13 S HA 0.109 4.578 4.470 -0.002 0.000 0.286 13 S C -1.577 172.914 174.600 -0.181 0.000 1.299 13 S CA -1.229 56.933 58.200 -0.064 0.000 1.067 13 S CB 0.621 63.822 63.200 0.002 0.000 0.864 13 S HN 0.599 nan 8.310 nan 0.000 0.494 14 P HA -0.142 nan 4.420 nan 0.000 0.217 14 P C 0.647 177.701 177.300 -0.409 0.000 1.148 14 P CA 1.501 64.039 63.100 -0.936 0.000 0.828 14 P CB -0.147 30.279 31.700 -2.122 0.000 0.783 15 Y N 0.512 120.624 120.300 -0.313 0.000 2.333 15 Y HA -0.131 4.418 4.550 -0.002 0.000 0.290 15 Y C 2.102 177.821 175.900 -0.302 0.000 1.144 15 Y CA 1.065 58.923 58.100 -0.404 0.000 1.228 15 Y CB -0.828 37.452 38.460 -0.300 0.000 0.985 15 Y HN -0.024 nan 8.280 nan 0.000 0.542 16 D N -0.532 119.867 120.400 -0.001 0.000 2.347 16 D HA -0.082 4.557 4.640 -0.002 0.000 0.215 16 D C 0.210 176.552 176.300 0.070 0.000 0.976 16 D CA 0.526 54.540 54.000 0.024 0.000 0.884 16 D CB -0.236 40.582 40.800 0.030 0.000 0.915 16 D HN 0.145 nan 8.370 nan 0.000 0.526 17 N N 1.376 120.154 118.700 0.131 0.000 2.426 17 N HA 0.072 4.811 4.740 -0.002 0.000 0.257 17 N C -1.960 173.697 175.510 0.245 0.000 1.002 17 N CA -1.647 51.508 53.050 0.175 0.000 0.942 17 N CB 2.002 40.615 38.487 0.210 0.000 1.112 17 N HN -0.116 nan 8.380 nan 0.000 0.499 18 P HA 0.003 nan 4.420 nan 0.000 0.241 18 P C 0.035 177.415 177.300 0.134 0.000 1.191 18 P CA 0.848 64.057 63.100 0.181 0.000 0.771 18 P CB 0.484 32.250 31.700 0.110 0.000 0.929 19 Q N -0.457 119.402 119.800 0.099 0.000 2.188 19 Q HA 0.234 4.573 4.340 -0.002 0.000 0.212 19 Q C -0.185 175.843 176.000 0.047 0.000 0.846 19 Q CA -0.128 55.711 55.803 0.060 0.000 0.989 19 Q CB 0.984 29.750 28.738 0.046 0.000 1.114 19 Q HN 0.063 nan 8.270 nan 0.000 0.488 20 V N 0.669 120.577 119.914 -0.010 0.000 2.864 20 V HA 0.473 4.591 4.120 -0.002 0.000 0.314 20 V C -0.684 175.132 176.094 -0.463 0.000 1.073 20 V CA -0.898 61.312 62.300 -0.150 0.000 0.956 20 V CB 1.731 33.497 31.823 -0.095 0.000 1.023 20 V HN 0.434 nan 8.190 nan 0.000 0.435 21 H N 0.972 119.773 119.070 -0.448 0.000 3.037 21 H HA 0.596 5.151 4.556 -0.002 0.000 0.355 21 H C -0.522 174.640 175.328 -0.276 0.000 1.263 21 H CA -0.842 54.931 56.048 -0.459 0.000 1.129 21 H CB 1.355 30.945 29.762 -0.287 0.000 1.861 21 H HN 0.435 nan 8.280 nan 0.000 0.546 22 N N 1.146 119.748 118.700 -0.164 0.000 2.305 22 N HA 0.198 4.937 4.740 -0.002 0.000 0.248 22 N C -0.706 174.704 175.510 -0.167 0.000 1.290 22 N CA -0.576 52.311 53.050 -0.271 0.000 0.873 22 N CB 0.610 38.843 38.487 -0.423 0.000 1.261 22 N HN 0.474 nan 8.380 nan 0.000 0.504 23 R N -0.460 120.001 120.500 -0.064 0.000 2.799 23 R HA 0.367 4.706 4.340 -0.002 0.000 0.270 23 R C -1.333 174.966 176.300 -0.003 0.000 1.010 23 R CA -0.382 55.718 56.100 0.001 0.000 0.916 23 R CB 0.607 30.977 30.300 0.117 0.000 1.228 23 R HN 0.117 nan 8.270 nan 0.000 0.469 24 W N 1.519 122.982 121.300 0.272 0.000 2.390 24 W HA 0.420 5.079 4.660 -0.002 0.000 0.312 24 W C 0.598 177.235 176.519 0.197 0.000 1.123 24 W CA -0.007 57.496 57.345 0.263 0.000 1.202 24 W CB 0.863 30.527 29.460 0.340 0.000 1.251 24 W HN 0.262 nan 8.180 nan 0.000 0.511 25 H N 4.221 123.453 119.070 0.270 0.000 3.129 25 H HA 0.086 4.641 4.556 -0.002 0.000 0.342 25 H C -2.011 173.352 175.328 0.058 0.000 1.092 25 H CA -1.464 54.648 56.048 0.106 0.000 1.310 25 H CB 2.781 32.583 29.762 0.067 0.000 1.932 25 H HN 0.143 nan 8.280 nan 0.000 0.507 26 P HA -0.066 nan 4.420 nan 0.000 0.225 26 P C 0.346 177.745 177.300 0.166 0.000 1.148 26 P CA 0.999 64.125 63.100 0.043 0.000 0.779 26 P CB 0.586 32.234 31.700 -0.087 0.000 0.780 27 D N -0.675 119.950 120.400 0.375 0.000 2.379 27 D HA 0.132 4.771 4.640 -0.002 0.000 0.208 27 D C 0.931 177.273 176.300 0.069 0.000 1.065 27 D CA -0.137 53.979 54.000 0.193 0.000 0.848 27 D CB -0.008 40.896 40.800 0.174 0.000 0.949 27 D HN 0.239 nan 8.370 nan 0.000 0.509 28 I N 3.221 123.816 120.570 0.042 0.000 2.742 28 I HA -0.021 4.147 4.170 -0.002 0.000 0.287 28 I C -2.011 174.080 176.117 -0.042 0.000 1.186 28 I CA -1.028 60.239 61.300 -0.055 0.000 1.417 28 I CB 0.030 37.916 38.000 -0.190 0.000 1.377 28 I HN -0.273 nan 8.210 nan 0.000 0.556 29 P HA 0.154 nan 4.420 nan 0.000 0.275 29 P C -0.422 176.854 177.300 -0.041 0.000 1.228 29 P CA -0.562 62.545 63.100 0.011 0.000 0.786 29 P CB 0.466 32.194 31.700 0.047 0.000 0.927 30 M N 1.736 121.294 119.600 -0.071 0.000 2.284 30 M HA 0.023 4.502 4.480 -0.002 0.000 0.351 30 M C 1.378 177.604 176.300 -0.123 0.000 1.443 30 M CA 0.146 55.308 55.300 -0.229 0.000 1.031 30 M CB -0.683 31.522 32.600 -0.657 0.000 1.893 30 M HN 0.507 nan 8.290 nan 0.000 0.456 31 A N 3.758 126.507 122.820 -0.118 0.000 2.067 31 A HA 0.227 4.546 4.320 -0.002 0.000 0.219 31 A C 0.883 178.432 177.584 -0.057 0.000 1.158 31 A CA 0.844 52.850 52.037 -0.052 0.000 0.661 31 A CB 0.300 19.283 19.000 -0.028 0.000 0.801 31 A HN 0.674 nan 8.150 nan 0.000 0.452 32 V N -3.089 116.740 119.914 -0.142 0.000 3.174 32 V HA 0.476 4.594 4.120 -0.002 0.000 0.280 32 V C -2.389 173.569 176.094 -0.226 0.000 1.554 32 V CA -1.071 61.169 62.300 -0.100 0.000 1.016 32 V CB 1.517 33.263 31.823 -0.128 0.000 1.197 32 V HN 0.406 nan 8.190 nan 0.000 0.453 33 W N 4.127 125.374 121.300 -0.087 0.000 2.573 33 W HA 0.786 5.445 4.660 -0.002 0.000 0.326 33 W C -0.191 176.262 176.519 -0.109 0.000 1.049 33 W CA -0.376 56.923 57.345 -0.077 0.000 1.220 33 W CB 2.069 31.505 29.460 -0.041 0.000 1.373 33 W HN 0.653 nan 8.180 nan 0.000 0.507 34 V N -0.582 119.412 119.914 0.134 0.000 3.040 34 V HA 0.574 4.692 4.120 -0.002 0.000 0.312 34 V C -0.348 175.835 176.094 0.149 0.000 1.115 34 V CA -1.336 60.999 62.300 0.060 0.000 0.998 34 V CB 1.903 33.669 31.823 -0.095 0.000 1.042 34 V HN 0.486 nan 8.190 nan 0.000 0.433 35 E N 2.017 122.289 120.200 0.121 0.000 2.319 35 E HA 0.416 4.765 4.350 -0.002 0.000 0.268 35 E C -2.621 174.054 176.600 0.125 0.000 1.050 35 E CA -1.854 54.618 56.400 0.119 0.000 0.878 35 E CB 1.300 31.052 29.700 0.087 0.000 1.066 35 E HN 0.590 nan 8.360 nan 0.000 0.406 36 P HA 0.018 nan 4.420 nan 0.000 0.264 36 P C 0.558 177.915 177.300 0.094 0.000 1.193 36 P CA 0.856 64.020 63.100 0.106 0.000 0.763 36 P CB 0.364 32.117 31.700 0.089 0.000 0.810 37 G N 1.841 110.700 108.800 0.097 0.000 2.195 37 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.224 37 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.224 37 G C 0.406 175.369 174.900 0.106 0.000 0.990 37 G CA -0.088 45.060 45.100 0.081 0.000 0.639 37 G HN 0.826 nan 8.290 nan 0.000 0.514 38 A N 0.239 123.155 122.820 0.160 0.000 2.445 38 A HA 0.609 4.928 4.320 -0.002 0.000 0.242 38 A C 0.399 178.147 177.584 0.274 0.000 1.075 38 A CA 1.043 53.219 52.037 0.232 0.000 0.777 38 A CB 0.467 19.636 19.000 0.283 0.000 1.013 38 A HN 1.115 nan 8.150 nan 0.000 0.493 39 E N 0.868 121.232 120.200 0.274 0.000 2.272 39 E HA 0.687 5.035 4.350 -0.002 0.000 0.269 39 E C -1.226 175.529 176.600 0.258 0.000 0.877 39 E CA -0.615 55.873 56.400 0.147 0.000 0.755 39 E CB 1.183 30.948 29.700 0.110 0.000 1.192 39 E HN 0.824 nan 8.360 nan 0.000 0.422 40 F N 0.234 120.247 119.950 0.105 0.000 2.858 40 F HA 0.562 5.088 4.527 -0.002 0.000 0.319 40 F C -1.659 174.137 175.800 -0.006 0.000 1.166 40 F CA -1.235 56.767 58.000 0.004 0.000 0.899 40 F CB 0.918 39.926 39.000 0.012 0.000 1.332 40 F HN 0.237 nan 8.300 nan 0.000 0.461 41 K N 1.408 121.901 120.400 0.155 0.000 2.203 41 K HA 0.813 5.132 4.320 -0.002 0.000 0.251 41 K C -1.537 175.213 176.600 0.250 0.000 0.944 41 K CA -0.791 55.559 56.287 0.104 0.000 0.829 41 K CB 2.469 34.935 32.500 -0.057 0.000 1.125 41 K HN 0.596 nan 8.250 nan 0.000 0.430 42 L N 1.798 123.157 121.223 0.225 0.000 2.386 42 L HA 0.426 4.765 4.340 -0.002 0.000 0.271 42 L C -0.354 176.613 176.870 0.161 0.000 0.993 42 L CA -0.800 54.154 54.840 0.189 0.000 0.819 42 L CB 2.094 44.271 42.059 0.197 0.000 1.294 42 L HN 0.582 nan 8.230 nan 0.000 0.414 43 E N 1.011 121.276 120.200 0.108 0.000 2.250 43 E HA 0.599 4.948 4.350 -0.002 0.000 0.269 43 E C -0.732 175.890 176.600 0.035 0.000 1.018 43 E CA -0.520 55.936 56.400 0.092 0.000 0.873 43 E CB 2.171 31.892 29.700 0.034 0.000 1.134 43 E HN 0.630 nan 8.360 nan 0.000 0.403 44 T N -1.256 113.305 114.554 0.011 0.000 2.933 44 T HA 0.385 4.733 4.350 -0.002 0.000 0.305 44 T C -0.914 173.784 174.700 -0.003 0.000 1.092 44 T CA -0.790 61.322 62.100 0.021 0.000 1.008 44 T CB 0.342 69.233 68.868 0.038 0.000 1.102 44 T HN 0.247 nan 8.240 nan 0.000 0.469 45 Y N 1.812 122.146 120.300 0.057 0.000 2.326 45 Y HA 0.337 4.886 4.550 -0.002 0.000 0.333 45 Y C 1.293 177.276 175.900 0.138 0.000 1.240 45 Y CA -0.116 58.033 58.100 0.081 0.000 1.365 45 Y CB 0.545 39.046 38.460 0.068 0.000 1.289 45 Y HN 0.926 nan 8.280 nan 0.000 0.548 46 D N 1.500 122.102 120.400 0.336 0.000 2.390 46 D HA -0.175 4.463 4.640 -0.002 0.000 0.236 46 D C 1.071 177.681 176.300 0.516 0.000 1.189 46 D CA -0.366 53.872 54.000 0.396 0.000 0.887 46 D CB 0.396 41.458 40.800 0.438 0.000 1.198 46 D HN 0.646 nan 8.370 nan 0.000 0.444 47 W N 1.740 123.183 121.300 0.237 0.000 2.350 47 W HA -0.211 4.448 4.660 -0.001 0.000 0.289 47 W C 1.456 178.077 176.519 0.170 0.000 1.215 47 W CA 2.065 59.540 57.345 0.216 0.000 1.236 47 W CB -2.249 27.364 29.460 0.255 0.000 1.130 47 W HN 0.515 nan 8.180 nan 0.000 0.541 48 T N -2.280 112.184 114.554 -0.150 0.000 3.067 48 T HA 0.281 4.630 4.350 -0.002 0.000 0.261 48 T C 1.801 176.602 174.700 0.169 0.000 1.110 48 T CA 1.467 63.438 62.100 -0.215 0.000 1.113 48 T CB -0.796 67.886 68.868 -0.311 0.000 0.917 48 T HN 0.797 nan 8.240 nan 0.000 0.499 49 G N 0.366 109.323 108.800 0.262 0.000 2.147 49 G HA2 0.138 4.097 3.960 -0.002 0.000 0.244 49 G HA3 0.138 4.097 3.960 -0.002 0.000 0.244 49 G C 0.950 175.889 174.900 0.065 0.000 1.005 49 G CA 0.373 45.517 45.100 0.074 0.000 0.713 49 G HN 1.803 nan 8.290 nan 0.000 0.515 50 G N -2.032 106.849 108.800 0.135 0.000 2.318 50 G HA2 0.259 4.218 3.960 -0.002 0.000 0.172 50 G HA3 0.259 4.218 3.960 -0.002 0.000 0.172 50 G C 1.427 176.362 174.900 0.058 0.000 1.002 50 G CA 1.167 46.340 45.100 0.121 0.000 0.697 50 G HN 1.866 nan 8.290 nan 0.000 0.483 51 A N -0.098 122.726 122.820 0.007 0.000 1.978 51 A HA 0.351 4.670 4.320 -0.002 0.000 0.220 51 A C 1.157 178.685 177.584 -0.093 0.000 1.170 51 A CA 1.412 53.422 52.037 -0.044 0.000 0.636 51 A CB -0.215 18.740 19.000 -0.075 0.000 0.810 51 A HN 0.565 nan 8.150 nan 0.000 0.448 52 I N 0.138 120.597 120.570 -0.185 0.000 2.412 52 I HA 0.411 4.580 4.170 -0.002 0.000 0.296 52 I C -0.394 175.651 176.117 -0.120 0.000 0.987 52 I CA -0.679 60.419 61.300 -0.336 0.000 1.180 52 I CB 1.383 38.763 38.000 -1.034 0.000 1.340 52 I HN 0.022 nan 8.210 nan 0.000 0.455 53 K N 3.267 123.618 120.400 -0.081 0.000 2.281 53 K HA 0.307 4.626 4.320 -0.002 0.000 0.242 53 K C -0.207 176.254 176.600 -0.231 0.000 0.971 53 K CA -0.937 55.319 56.287 -0.052 0.000 0.834 53 K CB 1.347 33.795 32.500 -0.087 0.000 1.181 53 K HN 0.344 nan 8.250 nan 0.000 0.435 54 N N 2.718 121.024 118.700 -0.656 0.000 2.605 54 N HA 0.021 4.759 4.740 -0.002 0.000 0.258 54 N C -1.269 174.000 175.510 -0.401 0.000 1.156 54 N CA 0.206 52.759 53.050 -0.828 0.000 1.008 54 N CB -0.377 37.144 38.487 -1.609 0.000 1.354 54 N HN 0.568 nan 8.380 nan 0.000 0.509 55 D N -0.744 119.527 120.400 -0.216 0.000 2.825 55 D HA 0.291 4.930 4.640 -0.002 0.000 0.327 55 D C -0.923 175.354 176.300 -0.039 0.000 1.277 55 D CA -0.537 53.387 54.000 -0.126 0.000 0.950 55 D CB 0.197 40.930 40.800 -0.111 0.000 1.438 55 D HN -0.114 nan 8.370 nan 0.000 0.526 56 D N -0.645 119.742 120.400 -0.022 0.000 2.755 56 D HA 0.274 4.913 4.640 -0.002 0.000 0.257 56 D C -0.520 175.756 176.300 -0.040 0.000 1.291 56 D CA -0.016 53.991 54.000 0.011 0.000 0.836 56 D CB 0.095 40.928 40.800 0.055 0.000 1.059 56 D HN 0.389 nan 8.370 nan 0.000 0.486 57 S N -1.148 114.519 115.700 -0.056 0.000 2.548 57 S HA 0.677 5.146 4.470 -0.002 0.000 0.286 57 S C 0.315 174.877 174.600 -0.063 0.000 1.098 57 S CA -0.718 57.450 58.200 -0.055 0.000 0.930 57 S CB 2.312 65.489 63.200 -0.039 0.000 1.070 57 S HN -0.050 nan 8.310 nan 0.000 0.480 58 A N 1.676 124.463 122.820 -0.056 0.000 2.348 58 A HA 0.340 4.659 4.320 -0.002 0.000 0.224 58 A C 1.462 179.038 177.584 -0.013 0.000 1.227 58 A CA -0.069 51.938 52.037 -0.050 0.000 0.885 58 A CB -0.481 18.481 19.000 -0.065 0.000 0.933 58 A HN 0.914 nan 8.150 nan 0.000 0.506 59 E N 1.166 121.359 120.200 -0.012 0.000 2.118 59 E HA -0.254 4.094 4.350 -0.002 0.000 0.195 59 E C 1.302 177.903 176.600 0.001 0.000 0.992 59 E CA 1.455 57.856 56.400 0.001 0.000 0.804 59 E CB -0.174 29.523 29.700 -0.005 0.000 0.741 59 E HN 0.839 nan 8.360 nan 0.000 0.458 60 D N 0.623 121.012 120.400 -0.018 0.000 2.123 60 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 60 D C 1.963 178.264 176.300 0.002 0.000 0.992 60 D CA 0.937 54.920 54.000 -0.029 0.000 0.833 60 D CB -0.666 40.093 40.800 -0.068 0.000 0.954 60 D HN 0.072 nan 8.370 nan 0.000 0.455 61 V N 0.591 120.524 119.914 0.031 0.000 2.261 61 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 61 V C 2.723 178.932 176.094 0.192 0.000 1.047 61 V CA 1.851 64.232 62.300 0.135 0.000 1.015 61 V CB -0.726 31.162 31.823 0.108 0.000 0.642 61 V HN 0.221 nan 8.190 nan 0.000 0.446 62 R N 0.512 121.088 120.500 0.128 0.000 2.091 62 R HA -0.204 4.135 4.340 -0.002 0.000 0.238 62 R C 1.561 177.895 176.300 0.057 0.000 1.136 62 R CA 2.278 58.446 56.100 0.114 0.000 0.959 62 R CB -0.497 29.854 30.300 0.085 0.000 0.856 62 R HN 0.542 nan 8.270 nan 0.000 0.437 63 D N 0.439 120.855 120.400 0.026 0.000 2.350 63 D HA 0.007 4.645 4.640 -0.002 0.000 0.213 63 D C 0.560 176.839 176.300 -0.034 0.000 1.031 63 D CA -0.049 53.948 54.000 -0.005 0.000 0.861 63 D CB 0.103 40.899 40.800 -0.007 0.000 0.926 63 D HN 0.002 nan 8.370 nan 0.000 0.520 64 V N 1.817 121.706 119.914 -0.042 0.000 2.901 64 V HA -0.091 4.028 4.120 -0.002 0.000 0.307 64 V C -0.025 175.986 176.094 -0.138 0.000 1.084 64 V CA 0.150 62.396 62.300 -0.090 0.000 1.184 64 V CB 1.073 32.838 31.823 -0.098 0.000 0.941 64 V HN -0.046 nan 8.190 nan 0.000 0.493 65 D N 5.191 125.511 120.400 -0.133 0.000 2.468 65 D HA 0.180 4.819 4.640 -0.002 0.000 0.218 65 D C 0.966 177.144 176.300 -0.203 0.000 1.155 65 D CA -0.001 53.919 54.000 -0.132 0.000 0.924 65 D CB 0.414 41.172 40.800 -0.070 0.000 1.029 65 D HN 0.575 nan 8.370 nan 0.000 0.515 66 L N 2.229 123.293 121.223 -0.266 0.000 2.549 66 L HA -0.087 4.252 4.340 -0.002 0.000 0.230 66 L C 2.163 178.879 176.870 -0.256 0.000 1.162 66 L CA 0.367 54.997 54.840 -0.350 0.000 0.834 66 L CB -0.253 41.545 42.059 -0.435 0.000 0.947 66 L HN 0.295 nan 8.230 nan 0.000 0.452 67 S N -0.500 115.098 115.700 -0.170 0.000 2.481 67 S HA -0.128 4.341 4.470 -0.002 0.000 0.231 67 S C 2.112 176.622 174.600 -0.150 0.000 0.996 67 S CA 1.445 59.576 58.200 -0.116 0.000 0.942 67 S CB -0.177 62.989 63.200 -0.056 0.000 0.768 67 S HN 0.639 nan 8.310 nan 0.000 0.520 68 T N 0.341 114.776 114.554 -0.199 0.000 2.904 68 T HA 0.065 4.413 4.350 -0.002 0.000 0.267 68 T C 0.963 175.239 174.700 -0.706 0.000 1.059 68 T CA 0.673 62.593 62.100 -0.299 0.000 1.137 68 T CB -1.200 67.601 68.868 -0.111 0.000 0.879 68 T HN 0.367 nan 8.240 nan 0.000 0.467 69 V N 1.048 120.599 119.914 -0.604 0.000 2.843 69 V HA 0.394 4.513 4.120 -0.002 0.000 0.305 69 V C -0.569 175.250 176.094 -0.458 0.000 1.065 69 V CA -0.992 60.905 62.300 -0.671 0.000 1.116 69 V CB -0.096 31.265 31.823 -0.771 0.000 0.968 69 V HN 0.483 nan 8.190 nan 0.000 0.487 70 H N 3.282 122.196 119.070 -0.260 0.000 2.469 70 H HA 0.563 5.117 4.556 -0.002 0.000 0.342 70 H C -0.795 174.296 175.328 -0.396 0.000 1.115 70 H CA -0.616 55.310 56.048 -0.202 0.000 1.204 70 H CB 1.291 31.073 29.762 0.034 0.000 1.492 70 H HN 0.680 nan 8.280 nan 0.000 0.499 71 F N 3.414 123.358 119.950 -0.010 0.000 2.434 71 F HA 0.169 4.695 4.527 -0.002 0.000 0.358 71 F C 0.006 175.724 175.800 -0.136 0.000 1.136 71 F CA -0.359 57.543 58.000 -0.164 0.000 1.157 71 F CB 0.097 38.948 39.000 -0.248 0.000 1.167 71 F HN 0.164 nan 8.300 nan 0.000 0.539 72 L N 2.508 123.621 121.223 -0.183 0.000 2.334 72 L HA 0.455 4.794 4.340 -0.002 0.000 0.275 72 L C 0.083 176.826 176.870 -0.213 0.000 1.036 72 L CA -0.736 53.938 54.840 -0.277 0.000 0.807 72 L CB 1.608 43.289 42.059 -0.630 0.000 1.231 72 L HN 0.377 nan 8.230 nan 0.000 0.438 73 S N 0.960 116.615 115.700 -0.075 0.000 2.438 73 S HA 0.805 5.274 4.470 -0.002 0.000 0.293 73 S C 0.300 174.917 174.600 0.027 0.000 1.141 73 S CA -0.157 58.044 58.200 0.001 0.000 1.080 73 S CB 1.352 64.579 63.200 0.045 0.000 0.978 73 S HN 0.965 nan 8.310 nan 0.000 0.479 74 G N 4.118 112.963 108.800 0.074 0.000 2.340 74 G HA2 0.182 4.140 3.960 -0.002 0.000 0.282 74 G HA3 0.182 4.140 3.960 -0.002 0.000 0.282 74 G C -3.717 171.268 174.900 0.142 0.000 1.312 74 G CA -0.996 44.163 45.100 0.098 0.000 0.942 74 G HN 0.416 nan 8.290 nan 0.000 0.495 75 P HA 0.491 nan 4.420 nan 0.000 0.284 75 P C -0.243 176.984 177.300 -0.122 0.000 1.253 75 P CA -0.419 62.670 63.100 -0.019 0.000 0.800 75 P CB 1.609 33.257 31.700 -0.086 0.000 0.961 76 V N 3.659 123.507 119.914 -0.109 0.000 2.406 76 V HA 0.458 4.577 4.120 -0.002 0.000 0.272 76 V C 1.036 176.933 176.094 -0.328 0.000 1.043 76 V CA -0.125 62.054 62.300 -0.201 0.000 0.915 76 V CB 0.809 32.586 31.823 -0.078 0.000 0.988 76 V HN 0.698 nan 8.190 nan 0.000 0.466 77 G N 3.858 112.274 108.800 -0.640 0.000 2.372 77 G HA2 0.522 4.480 3.960 -0.002 0.000 0.283 77 G HA3 0.522 4.480 3.960 -0.002 0.000 0.283 77 G C -0.787 173.844 174.900 -0.448 0.000 1.177 77 G CA -0.281 44.205 45.100 -1.024 0.000 0.842 77 G HN 0.565 nan 8.290 nan 0.000 0.503 78 V N 3.099 122.920 119.914 -0.154 0.000 2.378 78 V HA 0.257 4.375 4.120 -0.002 0.000 0.288 78 V C 0.269 176.551 176.094 0.313 0.000 1.016 78 V CA -1.063 61.311 62.300 0.122 0.000 0.840 78 V CB 1.449 33.325 31.823 0.090 0.000 0.994 78 V HN 0.716 nan 8.190 nan 0.000 0.431 79 K N 3.317 123.950 120.400 0.387 0.000 2.419 79 K HA 0.387 4.706 4.320 -0.002 0.000 0.282 79 K C 1.213 177.927 176.600 0.190 0.000 1.056 79 K CA 0.964 57.445 56.287 0.322 0.000 1.035 79 K CB 0.433 33.039 32.500 0.177 0.000 0.921 79 K HN 1.132 nan 8.250 nan 0.000 0.472 80 G N 1.722 110.626 108.800 0.174 0.000 2.176 80 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.232 80 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.232 80 G C 0.158 175.125 174.900 0.112 0.000 0.986 80 G CA -0.118 45.049 45.100 0.112 0.000 0.643 80 G HN 0.794 nan 8.290 nan 0.000 0.522 81 A N 0.417 123.320 122.820 0.139 0.000 2.454 81 A HA 0.614 4.933 4.320 -0.002 0.000 0.260 81 A C 0.379 178.021 177.584 0.098 0.000 1.106 81 A CA 0.627 52.729 52.037 0.108 0.000 0.780 81 A CB 0.196 19.257 19.000 0.102 0.000 1.044 81 A HN 0.539 nan 8.150 nan 0.000 0.498 82 E N 2.817 123.058 120.200 0.069 0.000 2.312 82 E HA 0.424 4.773 4.350 -0.002 0.000 0.267 82 E C -2.794 173.826 176.600 0.033 0.000 0.894 82 E CA -2.351 54.083 56.400 0.057 0.000 0.773 82 E CB 1.369 31.098 29.700 0.049 0.000 1.241 82 E HN 0.360 nan 8.360 nan 0.000 0.432 83 P HA -0.023 nan 4.420 nan 0.000 0.264 83 P C 0.572 177.864 177.300 -0.012 0.000 1.183 83 P CA 1.127 64.231 63.100 0.007 0.000 0.763 83 P CB 0.358 32.080 31.700 0.037 0.000 0.807 84 G N 1.575 110.339 108.800 -0.060 0.000 2.176 84 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.253 84 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.253 84 G C 0.086 174.975 174.900 -0.019 0.000 0.979 84 G CA -0.212 44.862 45.100 -0.042 0.000 0.641 84 G HN 0.482 nan 8.290 nan 0.000 0.530 85 D N -0.048 120.346 120.400 -0.010 0.000 2.377 85 D HA 0.591 5.229 4.640 -0.002 0.000 0.245 85 D C 0.919 177.239 176.300 0.032 0.000 1.196 85 D CA -0.071 53.945 54.000 0.027 0.000 0.962 85 D CB 0.772 41.598 40.800 0.043 0.000 1.127 85 D HN 0.258 nan 8.370 nan 0.000 0.471 86 L N 1.079 122.353 121.223 0.085 0.000 2.317 86 L HA 0.333 4.672 4.340 -0.002 0.000 0.281 86 L C -0.451 176.498 176.870 0.131 0.000 1.024 86 L CA -1.030 53.884 54.840 0.122 0.000 0.810 86 L CB 1.344 43.513 42.059 0.184 0.000 1.240 86 L HN 0.104 nan 8.230 nan 0.000 0.427 87 L N 4.636 125.949 121.223 0.149 0.000 2.255 87 L HA 0.378 4.717 4.340 -0.002 0.000 0.289 87 L C -0.458 176.473 176.870 0.101 0.000 1.046 87 L CA -0.124 54.802 54.840 0.143 0.000 0.816 87 L CB 1.279 43.443 42.059 0.175 0.000 1.197 87 L HN 0.245 nan 8.230 nan 0.000 0.427 88 V N 6.290 126.203 119.914 -0.002 0.000 2.408 88 V HA 0.343 4.462 4.120 -0.002 0.000 0.267 88 V C -0.069 175.928 176.094 -0.161 0.000 1.047 88 V CA -0.508 61.657 62.300 -0.225 0.000 0.937 88 V CB 1.174 32.862 31.823 -0.224 0.000 0.999 88 V HN 0.496 nan 8.190 nan 0.000 0.472 89 V N 4.433 124.219 119.914 -0.213 0.000 2.378 89 V HA 0.394 4.513 4.120 -0.002 0.000 0.288 89 V C -0.386 175.589 176.094 -0.197 0.000 1.016 89 V CA -0.760 61.474 62.300 -0.110 0.000 0.840 89 V CB 1.686 33.549 31.823 0.066 0.000 0.994 89 V HN 0.775 nan 8.190 nan 0.000 0.431 90 D N 4.922 125.215 120.400 -0.178 0.000 2.249 90 D HA 0.376 5.014 4.640 -0.002 0.000 0.246 90 D C -0.197 175.999 176.300 -0.172 0.000 1.114 90 D CA -0.090 53.801 54.000 -0.182 0.000 0.854 90 D CB 2.271 42.972 40.800 -0.164 0.000 1.132 90 D HN 0.376 nan 8.370 nan 0.000 0.461 91 L N 3.735 124.859 121.223 -0.165 0.000 2.302 91 L HA 0.199 4.538 4.340 -0.002 0.000 0.285 91 L C 1.618 178.386 176.870 -0.170 0.000 1.090 91 L CA -0.345 54.400 54.840 -0.159 0.000 0.866 91 L CB 0.664 42.629 42.059 -0.157 0.000 1.244 91 L HN 0.267 nan 8.230 nan 0.000 0.435 92 L N 1.309 122.409 121.223 -0.206 0.000 2.209 92 L HA 0.172 4.511 4.340 -0.002 0.000 0.207 92 L C 0.374 177.130 176.870 -0.191 0.000 1.094 92 L CA 0.859 55.539 54.840 -0.267 0.000 0.790 92 L CB -0.016 41.731 42.059 -0.521 0.000 0.932 92 L HN 0.620 nan 8.230 nan 0.000 0.447 93 D N -1.704 118.642 120.400 -0.090 0.000 2.694 93 D HA 0.532 5.171 4.640 -0.002 0.000 0.260 93 D C -1.433 174.807 176.300 -0.101 0.000 1.250 93 D CA -0.384 53.610 54.000 -0.010 0.000 0.763 93 D CB 1.984 42.903 40.800 0.199 0.000 1.311 93 D HN -0.151 nan 8.370 nan 0.000 0.420 94 I N 0.454 120.765 120.570 -0.430 0.000 2.752 94 I HA 0.768 4.936 4.170 -0.002 0.000 0.295 94 I C 0.192 175.575 176.117 -1.225 0.000 1.219 94 I CA -0.627 60.154 61.300 -0.864 0.000 1.030 94 I CB 2.474 40.147 38.000 -0.546 0.000 1.259 94 I HN 0.451 nan 8.210 nan 0.000 0.423 95 G N 2.421 110.085 108.800 -1.894 0.000 2.608 95 G HA2 0.744 4.703 3.960 -0.002 0.000 0.291 95 G HA3 0.744 4.703 3.960 -0.002 0.000 0.291 95 G C -1.684 172.718 174.900 -0.829 0.000 1.425 95 G CA -0.462 43.954 45.100 -1.141 0.000 0.787 95 G HN 0.780 nan 8.290 nan 0.000 0.484 96 A N -0.142 122.558 122.820 -0.200 0.000 2.332 96 A HA 0.716 5.035 4.320 -0.002 0.000 0.258 96 A C 0.682 178.445 177.584 0.299 0.000 1.087 96 A CA -0.330 51.736 52.037 0.049 0.000 0.802 96 A CB 0.339 19.472 19.000 0.221 0.000 1.042 96 A HN 0.680 nan 8.150 nan 0.000 0.489 97 R N 0.548 121.206 120.500 0.264 0.000 2.594 97 R HA 0.076 4.415 4.340 -0.002 0.000 0.272 97 R C 0.223 176.645 176.300 0.203 0.000 1.074 97 R CA -0.444 55.816 56.100 0.266 0.000 1.105 97 R CB 0.494 30.888 30.300 0.158 0.000 1.008 97 R HN 0.831 nan 8.270 nan 0.000 0.472 98 D N 1.626 122.121 120.400 0.159 0.000 2.218 98 D HA -0.149 4.490 4.640 -0.002 0.000 0.204 98 D C 0.635 177.000 176.300 0.108 0.000 0.976 98 D CA 1.326 55.400 54.000 0.123 0.000 0.853 98 D CB 0.151 40.996 40.800 0.075 0.000 0.939 98 D HN 0.580 nan 8.370 nan 0.000 0.481 99 D N -1.273 119.187 120.400 0.100 0.000 2.325 99 D HA 0.027 4.665 4.640 -0.002 0.000 0.225 99 D C 0.003 176.388 176.300 0.141 0.000 1.096 99 D CA -0.042 54.018 54.000 0.101 0.000 0.844 99 D CB 0.145 40.991 40.800 0.078 0.000 0.925 99 D HN -0.148 nan 8.370 nan 0.000 0.513 100 S N 0.094 115.879 115.700 0.143 0.000 2.605 100 S HA 0.242 4.711 4.470 -0.002 0.000 0.142 100 S C -0.397 174.227 174.600 0.040 0.000 1.452 100 S CA -0.612 57.660 58.200 0.120 0.000 1.240 100 S CB -0.701 62.518 63.200 0.031 0.000 1.538 100 S HN 0.221 nan 8.310 nan 0.000 0.394 101 L N 4.108 125.413 121.223 0.137 0.000 2.998 101 L HA 0.454 4.793 4.340 -0.002 0.000 0.234 101 L C -0.078 176.600 176.870 -0.319 0.000 1.350 101 L CA -0.292 54.590 54.840 0.071 0.000 1.202 101 L CB -0.339 41.772 42.059 0.088 0.000 1.583 101 L HN 0.567 nan 8.230 nan 0.000 0.456 102 W N -0.752 120.155 121.300 -0.656 0.000 3.074 102 W HA 0.767 5.426 4.660 -0.002 0.000 0.332 102 W C -0.735 175.427 176.519 -0.596 0.000 1.253 102 W CA -1.100 55.700 57.345 -0.909 0.000 1.180 102 W CB 1.063 30.303 29.460 -0.366 0.000 1.445 102 W HN -0.044 nan 8.180 nan 0.000 0.573 103 G N 0.679 109.294 108.800 -0.308 0.000 2.727 103 G HA2 0.847 4.805 3.960 -0.002 0.000 0.289 103 G HA3 0.847 4.805 3.960 -0.002 0.000 0.289 103 G C -2.323 172.876 174.900 0.498 0.000 1.418 103 G CA -1.024 44.076 45.100 0.000 0.000 0.818 103 G HN 0.915 nan 8.290 nan 0.000 0.486 104 F N -0.660 119.468 119.950 0.297 0.000 2.578 104 F HA 0.705 5.231 4.527 -0.002 0.000 0.311 104 F C -0.862 175.103 175.800 0.276 0.000 1.094 104 F CA -1.360 56.877 58.000 0.394 0.000 0.923 104 F CB 2.020 41.256 39.000 0.393 0.000 1.230 104 F HN 0.511 nan 8.300 nan 0.000 0.450 105 N N 1.062 120.018 118.700 0.427 0.000 2.370 105 N HA 0.772 5.510 4.740 -0.002 0.000 0.303 105 N C -0.999 174.632 175.510 0.201 0.000 1.103 105 N CA -0.468 52.710 53.050 0.213 0.000 0.848 105 N CB 2.285 40.937 38.487 0.276 0.000 1.235 105 N HN 1.144 nan 8.380 nan 0.000 0.496 106 G N 1.078 109.911 108.800 0.056 0.000 2.684 106 G HA2 0.571 4.529 3.960 -0.002 0.000 0.290 106 G HA3 0.571 4.529 3.960 -0.002 0.000 0.290 106 G C -1.659 173.178 174.900 -0.105 0.000 1.425 106 G CA -0.705 44.321 45.100 -0.123 0.000 0.822 106 G HN 0.479 nan 8.290 nan 0.000 0.482 107 F N 0.474 120.336 119.950 -0.147 0.000 2.411 107 F HA 0.491 5.017 4.527 -0.001 0.000 0.352 107 F C 0.165 175.986 175.800 0.034 0.000 1.123 107 F CA -1.137 56.807 58.000 -0.093 0.000 1.044 107 F CB 1.278 40.313 39.000 0.059 0.000 1.135 107 F HN 0.200 nan 8.300 nan 0.000 0.461 108 F N 1.130 121.286 119.950 0.343 0.000 2.545 108 F HA 0.064 4.590 4.527 -0.002 0.000 0.348 108 F C 1.278 177.240 175.800 0.270 0.000 1.163 108 F CA -0.400 57.748 58.000 0.245 0.000 1.331 108 F CB 0.609 39.736 39.000 0.212 0.000 1.138 108 F HN 0.509 nan 8.300 nan 0.000 0.602 109 S N 1.932 117.882 115.700 0.417 0.000 2.572 109 S HA 0.016 4.484 4.470 -0.002 0.000 0.279 109 S C 1.215 175.988 174.600 0.288 0.000 1.341 109 S CA -0.689 57.691 58.200 0.299 0.000 1.043 109 S CB 0.970 64.289 63.200 0.198 0.000 0.887 109 S HN 0.752 nan 8.310 nan 0.000 0.516 110 K N 1.774 122.323 120.400 0.248 0.000 2.160 110 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 110 K C 1.765 178.459 176.600 0.157 0.000 1.047 110 K CA 1.570 57.983 56.287 0.210 0.000 0.930 110 K CB -0.095 32.503 32.500 0.164 0.000 0.720 110 K HN 0.629 nan 8.250 nan 0.000 0.450 111 Q N -0.052 119.825 119.800 0.128 0.000 2.291 111 Q HA -0.086 4.253 4.340 -0.002 0.000 0.205 111 Q C 0.273 176.311 176.000 0.064 0.000 0.970 111 Q CA 0.871 56.726 55.803 0.086 0.000 0.876 111 Q CB -0.093 28.687 28.738 0.071 0.000 0.935 111 Q HN 0.191 nan 8.270 nan 0.000 0.455 112 N N -0.958 117.785 118.700 0.071 0.000 2.752 112 N HA 0.326 5.064 4.740 -0.002 0.000 0.260 112 N C -0.017 175.438 175.510 -0.092 0.000 1.562 112 N CA 0.526 53.565 53.050 -0.017 0.000 0.788 112 N CB 0.510 38.977 38.487 -0.034 0.000 1.192 112 N HN 0.142 nan 8.380 nan 0.000 0.503 113 G N 0.176 108.972 108.800 -0.006 0.000 2.561 113 G HA2 0.062 4.020 3.960 -0.002 0.000 0.203 113 G HA3 0.062 4.020 3.960 -0.002 0.000 0.203 113 G C 0.828 175.990 174.900 0.436 0.000 1.101 113 G CA 0.334 45.460 45.100 0.043 0.000 0.711 113 G HN 1.310 nan 8.290 nan 0.000 0.511 114 G N -0.344 108.740 108.800 0.474 0.000 2.562 114 G HA2 0.457 4.416 3.960 -0.002 0.000 0.250 114 G HA3 0.457 4.416 3.960 -0.002 0.000 0.250 114 G C 1.179 176.488 174.900 0.681 0.000 1.269 114 G CA 1.247 46.644 45.100 0.495 0.000 0.919 114 G HN 2.814 nan 8.290 nan 0.000 0.574 115 G N -3.714 105.386 108.800 0.500 0.000 2.320 115 G HA2 0.531 4.489 3.960 -0.002 0.000 0.297 115 G HA3 0.531 4.489 3.960 -0.002 0.000 0.297 115 G C 0.200 175.323 174.900 0.371 0.000 1.344 115 G CA 0.113 45.498 45.100 0.476 0.000 0.851 115 G HN 1.595 nan 8.290 nan 0.000 0.567 116 F N -0.037 120.030 119.950 0.194 0.000 2.161 116 F HA 0.168 4.693 4.527 -0.004 0.000 0.300 116 F C 1.933 177.788 175.800 0.091 0.000 1.089 116 F CA 1.634 59.705 58.000 0.118 0.000 1.282 116 F CB 0.085 39.152 39.000 0.112 0.000 1.010 116 F HN 0.158 nan 8.300 nan 0.000 0.485 117 L N 0.573 121.860 121.223 0.106 0.000 3.062 117 L HA 0.150 4.488 4.340 -0.002 0.000 0.255 117 L C 1.080 178.026 176.870 0.127 0.000 1.274 117 L CA 0.003 54.791 54.840 -0.087 0.000 1.047 117 L CB -0.375 41.378 42.059 -0.509 0.000 1.402 117 L HN 0.057 nan 8.230 nan 0.000 0.550 118 D N -0.431 120.085 120.400 0.193 0.000 2.263 118 D HA -0.230 4.409 4.640 -0.002 0.000 0.208 118 D C 1.437 177.807 176.300 0.117 0.000 0.971 118 D CA 1.049 55.186 54.000 0.229 0.000 0.867 118 D CB 0.163 41.115 40.800 0.253 0.000 0.929 118 D HN 0.216 nan 8.370 nan 0.000 0.492 119 E N -0.113 120.101 120.200 0.024 0.000 2.274 119 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 119 E C 1.593 178.005 176.600 -0.314 0.000 0.996 119 E CA 0.696 57.014 56.400 -0.135 0.000 0.840 119 E CB -0.247 29.324 29.700 -0.215 0.000 0.772 119 E HN 0.685 nan 8.360 nan 0.000 0.491 120 H N -1.744 117.205 119.070 -0.201 0.000 2.639 120 H HA 0.153 4.708 4.556 -0.002 0.000 0.267 120 H C 0.055 174.926 175.328 -0.763 0.000 0.958 120 H CA 0.304 56.060 56.048 -0.487 0.000 1.221 120 H CB 0.521 29.910 29.762 -0.620 0.000 1.446 120 H HN 0.026 nan 8.280 nan 0.000 0.512 121 F N 1.727 121.728 119.950 0.085 0.000 2.710 121 F HA 0.265 4.790 4.527 -0.003 0.000 0.345 121 F C -1.969 173.970 175.800 0.231 0.000 1.362 121 F CA -1.696 56.404 58.000 0.167 0.000 1.175 121 F CB 1.617 40.709 39.000 0.154 0.000 1.561 121 F HN -0.052 nan 8.300 nan 0.000 0.593 122 P HA 0.028 nan 4.420 nan 0.000 0.240 122 P C 0.151 177.608 177.300 0.262 0.000 1.190 122 P CA 0.797 64.038 63.100 0.234 0.000 0.781 122 P CB 0.891 32.666 31.700 0.126 0.000 0.931 123 L N 0.234 121.631 121.223 0.289 0.000 2.334 123 L HA 0.505 4.844 4.340 -0.002 0.000 0.277 123 L C 0.766 177.818 176.870 0.304 0.000 1.075 123 L CA -1.284 53.708 54.840 0.253 0.000 0.804 123 L CB 1.043 43.223 42.059 0.201 0.000 1.174 123 L HN -0.132 nan 8.230 nan 0.000 0.438 124 A N 3.729 126.685 122.820 0.227 0.000 2.498 124 A HA 0.394 4.713 4.320 -0.002 0.000 0.239 124 A C -0.183 177.435 177.584 0.055 0.000 1.068 124 A CA 0.118 52.268 52.037 0.188 0.000 0.766 124 A CB 0.314 19.413 19.000 0.166 0.000 1.003 124 A HN 0.809 nan 8.150 nan 0.000 0.497 125 Q N 0.210 119.930 119.800 -0.134 0.000 2.615 125 Q HA 0.688 5.027 4.340 -0.002 0.000 0.298 125 Q C -1.145 174.594 176.000 -0.436 0.000 1.023 125 Q CA -0.977 54.596 55.803 -0.382 0.000 0.768 125 Q CB 2.471 30.801 28.738 -0.680 0.000 1.500 125 Q HN 0.717 nan 8.270 nan 0.000 0.441 126 K N 0.663 120.816 120.400 -0.412 0.000 2.543 126 K HA 0.397 4.716 4.320 -0.002 0.000 0.255 126 K C -1.710 174.718 176.600 -0.286 0.000 0.934 126 K CA -0.264 55.870 56.287 -0.256 0.000 0.810 126 K CB 1.918 34.346 32.500 -0.120 0.000 1.315 126 K HN 0.748 nan 8.250 nan 0.000 0.433 127 S N 4.165 119.834 115.700 -0.053 0.000 2.503 127 S HA 0.615 5.084 4.470 -0.002 0.000 0.301 127 S C -0.336 174.430 174.600 0.275 0.000 1.087 127 S CA -0.979 57.274 58.200 0.088 0.000 1.042 127 S CB 1.155 64.426 63.200 0.118 0.000 1.043 127 S HN 0.418 nan 8.310 nan 0.000 0.489 128 I N 1.972 122.694 120.570 0.255 0.000 2.441 128 I HA 0.422 4.591 4.170 -0.002 0.000 0.295 128 I C -1.212 174.832 176.117 -0.123 0.000 0.994 128 I CA -0.659 60.762 61.300 0.201 0.000 1.144 128 I CB 1.372 39.462 38.000 0.150 0.000 1.314 128 I HN 0.831 nan 8.210 nan 0.000 0.445 129 W N 4.271 125.639 121.300 0.113 0.000 2.532 129 W HA 0.403 5.061 4.660 -0.002 0.000 0.321 129 W C -0.205 176.160 176.519 -0.257 0.000 1.037 129 W CA -0.520 56.808 57.345 -0.027 0.000 1.220 129 W CB 1.113 30.592 29.460 0.031 0.000 1.361 129 W HN 0.304 nan 8.180 nan 0.000 0.468 130 D N 2.580 122.946 120.400 -0.057 0.000 2.177 130 D HA 0.297 4.935 4.640 -0.002 0.000 0.247 130 D C -0.732 175.416 176.300 -0.253 0.000 1.063 130 D CA -0.302 53.543 54.000 -0.259 0.000 0.867 130 D CB 1.280 42.009 40.800 -0.118 0.000 1.168 130 D HN 0.131 nan 8.370 nan 0.000 0.445 131 F N 1.343 121.111 119.950 -0.302 0.000 2.405 131 F HA 0.211 4.737 4.527 -0.002 0.000 0.355 131 F C 1.125 176.728 175.800 -0.328 0.000 1.121 131 F CA -0.714 57.048 58.000 -0.397 0.000 1.112 131 F CB 1.032 39.740 39.000 -0.486 0.000 1.126 131 F HN 0.142 nan 8.300 nan 0.000 0.481 132 H N 3.591 122.793 119.070 0.220 0.000 2.539 132 H HA 0.268 4.823 4.556 -0.002 0.000 0.247 132 H C 0.845 176.357 175.328 0.306 0.000 1.363 132 H CA 0.131 56.315 56.048 0.225 0.000 1.371 132 H CB 0.712 30.585 29.762 0.185 0.000 1.438 132 H HN 0.970 nan 8.280 nan 0.000 0.523 133 G N 2.238 111.228 108.800 0.317 0.000 2.620 133 G HA2 -0.420 3.538 3.960 -0.002 0.000 0.315 133 G HA3 -0.420 3.538 3.960 -0.002 0.000 0.315 133 G C 1.151 176.208 174.900 0.263 0.000 1.179 133 G CA 0.857 46.121 45.100 0.273 0.000 0.971 133 G HN 0.524 nan 8.290 nan 0.000 0.544 134 M N 0.326 120.002 119.600 0.126 0.000 2.558 134 M HA 0.350 4.829 4.480 -0.002 0.000 0.255 134 M C 0.387 176.598 176.300 -0.148 0.000 1.113 134 M CA 0.521 55.723 55.300 -0.164 0.000 1.097 134 M CB 0.141 32.426 32.600 -0.524 0.000 1.426 134 M HN 0.177 nan 8.290 nan 0.000 0.488 135 F N -0.840 119.302 119.950 0.319 0.000 2.497 135 F HA 0.532 5.057 4.527 -0.003 0.000 0.331 135 F C 0.507 176.456 175.800 0.249 0.000 1.060 135 F CA -0.657 57.503 58.000 0.265 0.000 0.989 135 F CB 1.502 40.606 39.000 0.172 0.000 1.245 135 F HN -0.321 nan 8.300 nan 0.000 0.486 136 T N 0.948 115.668 114.554 0.277 0.000 2.864 136 T HA 0.653 5.002 4.350 -0.002 0.000 0.299 136 T C -1.677 173.078 174.700 0.092 0.000 1.166 136 T CA -0.779 61.411 62.100 0.151 0.000 1.007 136 T CB 1.423 70.287 68.868 -0.007 0.000 1.219 136 T HN 0.804 nan 8.240 nan 0.000 0.506 137 K N 0.119 120.673 120.400 0.257 0.000 2.625 137 K HA 0.656 4.975 4.320 -0.002 0.000 0.284 137 K C -1.722 174.819 176.600 -0.098 0.000 0.984 137 K CA -0.941 55.424 56.287 0.129 0.000 0.865 137 K CB 1.407 33.917 32.500 0.017 0.000 1.468 137 K HN 0.485 nan 8.250 nan 0.000 0.407 138 S N 0.071 115.491 115.700 -0.466 0.000 2.502 138 S HA 0.275 4.744 4.470 -0.002 0.000 0.304 138 S C 0.722 175.067 174.600 -0.425 0.000 1.097 138 S CA -0.810 56.957 58.200 -0.722 0.000 1.045 138 S CB 1.330 63.725 63.200 -1.341 0.000 1.019 138 S HN 0.776 nan 8.310 nan 0.000 0.481 139 R N 3.086 123.318 120.500 -0.447 0.000 2.193 139 R HA -0.076 4.263 4.340 -0.002 0.000 0.229 139 R C 0.684 176.756 176.300 -0.380 0.000 1.110 139 R CA 1.844 57.705 56.100 -0.398 0.000 0.988 139 R CB -0.705 29.329 30.300 -0.443 0.000 0.871 139 R HN 0.776 nan 8.270 nan 0.000 0.458 140 H N 0.116 119.068 119.070 -0.197 0.000 2.551 140 H HA 0.307 4.861 4.556 -0.002 0.000 0.266 140 H C 0.140 175.435 175.328 -0.055 0.000 0.964 140 H CA 0.252 56.225 56.048 -0.126 0.000 1.180 140 H CB 0.466 30.139 29.762 -0.149 0.000 1.408 140 H HN 0.103 nan 8.280 nan 0.000 0.563 141 I N 2.103 122.669 120.570 -0.006 0.000 2.563 141 I HA 0.257 4.426 4.170 -0.002 0.000 0.276 141 I C -2.671 173.547 176.117 0.169 0.000 1.074 141 I CA -2.197 59.185 61.300 0.136 0.000 1.124 141 I CB 1.872 39.932 38.000 0.100 0.000 1.225 141 I HN -0.160 nan 8.210 nan 0.000 0.482 142 P HA 0.234 nan 4.420 nan 0.000 0.274 142 P C 0.943 178.459 177.300 0.359 0.000 1.231 142 P CA 0.380 63.597 63.100 0.195 0.000 0.790 142 P CB 0.911 32.678 31.700 0.112 0.000 0.951 143 G N 0.002 108.979 108.800 0.295 0.000 2.159 143 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.256 143 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.256 143 G C -0.192 174.925 174.900 0.362 0.000 0.977 143 G CA -0.091 45.268 45.100 0.433 0.000 0.652 143 G HN 0.539 nan 8.290 nan 0.000 0.531 144 V N 1.464 121.517 119.914 0.232 0.000 2.448 144 V HA 0.639 4.758 4.120 -0.002 0.000 0.295 144 V C -0.327 175.856 176.094 0.150 0.000 1.025 144 V CA -1.011 61.358 62.300 0.115 0.000 0.859 144 V CB 1.754 33.659 31.823 0.135 0.000 0.988 144 V HN 0.342 nan 8.190 nan 0.000 0.431 145 N N 4.717 123.505 118.700 0.147 0.000 2.287 145 N HA 0.701 5.440 4.740 -0.002 0.000 0.289 145 N C -1.372 174.328 175.510 0.317 0.000 1.066 145 N CA -0.237 52.901 53.050 0.147 0.000 0.841 145 N CB 3.086 41.607 38.487 0.057 0.000 1.599 145 N HN 0.642 nan 8.380 nan 0.000 0.476 146 F N -0.939 119.189 119.950 0.296 0.000 2.678 146 F HA 0.736 5.263 4.527 0.000 0.000 0.308 146 F C -0.875 175.220 175.800 0.490 0.000 1.118 146 F CA -1.340 56.883 58.000 0.373 0.000 0.959 146 F CB 0.600 39.716 39.000 0.193 0.000 1.305 146 F HN 0.378 nan 8.300 nan 0.000 0.443 147 A N 1.306 124.511 122.820 0.642 0.000 2.440 147 A HA 0.615 4.934 4.320 -0.002 0.000 0.251 147 A C 0.479 178.196 177.584 0.222 0.000 1.089 147 A CA 0.094 52.187 52.037 0.093 0.000 0.779 147 A CB -0.227 18.679 19.000 -0.158 0.000 1.022 147 A HN 1.484 nan 8.150 nan 0.000 0.492 148 G N 0.175 108.979 108.800 0.007 0.000 2.444 148 G HA2 0.469 4.428 3.960 -0.002 0.000 0.268 148 G HA3 0.469 4.428 3.960 -0.002 0.000 0.268 148 G C -0.494 174.246 174.900 -0.266 0.000 1.203 148 G CA -0.376 44.647 45.100 -0.129 0.000 0.835 148 G HN 0.832 nan 8.290 nan 0.000 0.543 149 L N 3.616 124.751 121.223 -0.147 0.000 2.353 149 L HA 0.446 4.785 4.340 -0.002 0.000 0.269 149 L C 0.035 176.842 176.870 -0.104 0.000 1.085 149 L CA -0.716 54.034 54.840 -0.149 0.000 0.938 149 L CB 0.000 42.001 42.059 -0.097 0.000 1.312 149 L HN 0.359 nan 8.230 nan 0.000 0.429 150 I N 5.928 126.314 120.570 -0.306 0.000 2.396 150 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 150 I C -0.130 175.858 176.117 -0.216 0.000 1.056 150 I CA -0.241 60.816 61.300 -0.406 0.000 1.365 150 I CB 0.148 37.763 38.000 -0.642 0.000 1.407 150 I HN 0.618 nan 8.210 nan 0.000 0.509 151 H N 6.360 125.238 119.070 -0.320 0.000 3.012 151 H HA 0.504 5.060 4.556 -0.001 0.000 0.367 151 H C -3.189 171.935 175.328 -0.340 0.000 1.211 151 H CA -2.895 52.971 56.048 -0.303 0.000 1.139 151 H CB 1.639 31.242 29.762 -0.265 0.000 1.838 151 H HN 0.183 nan 8.280 nan 0.000 0.550 152 P HA 0.119 nan 4.420 nan 0.000 0.282 152 P C 1.041 178.101 177.300 -0.400 0.000 1.262 152 P CA 0.114 62.993 63.100 -0.369 0.000 0.773 152 P CB 1.126 32.688 31.700 -0.229 0.000 0.879 153 G N 3.503 111.881 108.800 -0.703 0.000 2.443 153 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.219 153 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.219 153 G C 0.187 174.898 174.900 -0.316 0.000 1.131 153 G CA 0.367 45.096 45.100 -0.618 0.000 0.775 153 G HN 0.494 nan 8.290 nan 0.000 0.547 154 L N -0.189 120.861 121.223 -0.288 0.000 2.439 154 L HA 0.783 5.122 4.340 -0.002 0.000 0.270 154 L C -1.639 175.163 176.870 -0.113 0.000 0.972 154 L CA -0.852 53.874 54.840 -0.191 0.000 0.836 154 L CB 2.170 44.071 42.059 -0.263 0.000 1.255 154 L HN 0.090 nan 8.230 nan 0.000 0.404 155 I N 3.767 124.294 120.570 -0.071 0.000 2.828 155 I HA 0.834 5.003 4.170 -0.002 0.000 0.295 155 I C -0.891 175.072 176.117 -0.256 0.000 1.459 155 I CA 0.018 61.268 61.300 -0.083 0.000 1.015 155 I CB 2.268 40.252 38.000 -0.028 0.000 1.345 155 I HN 0.688 nan 8.210 nan 0.000 0.449 156 G N 4.466 112.985 108.800 -0.469 0.000 2.321 156 G HA2 0.355 4.314 3.960 -0.002 0.000 0.298 156 G HA3 0.355 4.314 3.960 -0.002 0.000 0.298 156 G C -1.928 172.726 174.900 -0.409 0.000 1.385 156 G CA -0.543 44.071 45.100 -0.811 0.000 0.856 156 G HN 0.742 nan 8.290 nan 0.000 0.584 157 C N -0.235 118.881 119.300 -0.308 0.000 2.358 157 C HA 0.735 5.193 4.460 -0.002 0.000 0.354 157 C C 0.946 176.047 174.990 0.185 0.000 1.183 157 C CA -0.634 58.394 59.018 0.017 0.000 2.150 157 C CB 0.639 28.408 27.740 0.049 0.000 2.361 157 C HN 0.697 nan 8.230 nan 0.000 0.535 158 L N 4.387 125.768 121.223 0.264 0.000 2.490 158 L HA 0.209 4.548 4.340 -0.002 0.000 0.274 158 L C -1.728 175.205 176.870 0.105 0.000 1.201 158 L CA -0.765 54.235 54.840 0.267 0.000 0.869 158 L CB 0.146 42.334 42.059 0.214 0.000 1.123 158 L HN 0.448 nan 8.230 nan 0.000 0.484 159 P HA 0.093 nan 4.420 nan 0.000 0.274 159 P C -1.269 175.839 177.300 -0.320 0.000 1.231 159 P CA -0.604 62.184 63.100 -0.520 0.000 0.790 159 P CB 0.690 31.766 31.700 -1.041 0.000 0.951 160 D N 2.010 122.221 120.400 -0.316 0.000 2.377 160 D HA 0.125 4.764 4.640 -0.002 0.000 0.245 160 D C -1.627 174.491 176.300 -0.303 0.000 1.196 160 D CA -1.913 51.971 54.000 -0.193 0.000 0.962 160 D CB -0.956 39.806 40.800 -0.065 0.000 1.127 160 D HN 0.131 nan 8.370 nan 0.000 0.471 161 P HA -0.249 nan 4.420 nan 0.000 0.214 161 P C 1.261 178.413 177.300 -0.247 0.000 1.169 161 P CA 1.522 64.488 63.100 -0.223 0.000 0.908 161 P CB 0.118 31.743 31.700 -0.126 0.000 0.791 162 K N -0.833 119.450 120.400 -0.195 0.000 2.013 162 K HA -0.207 4.111 4.320 -0.002 0.000 0.225 162 K C 2.341 178.755 176.600 -0.309 0.000 1.056 162 K CA 2.063 58.236 56.287 -0.190 0.000 0.971 162 K CB -0.658 31.764 32.500 -0.130 0.000 0.731 162 K HN 0.048 nan 8.250 nan 0.000 0.450 163 M N 0.422 119.754 119.600 -0.447 0.000 2.089 163 M HA -0.231 4.247 4.480 -0.002 0.000 0.257 163 M C 2.400 178.000 176.300 -1.167 0.000 1.071 163 M CA 1.398 56.231 55.300 -0.777 0.000 1.096 163 M CB -0.757 31.244 32.600 -0.999 0.000 1.330 163 M HN 0.225 nan 8.290 nan 0.000 0.403 164 L N 0.491 121.128 121.223 -0.977 0.000 2.083 164 L HA -0.080 4.259 4.340 -0.002 0.000 0.209 164 L C 2.460 179.114 176.870 -0.359 0.000 1.083 164 L CA 2.111 56.489 54.840 -0.770 0.000 0.752 164 L CB -0.882 40.851 42.059 -0.544 0.000 0.899 164 L HN 0.226 nan 8.230 nan 0.000 0.433 165 A N -1.192 121.458 122.820 -0.284 0.000 1.877 165 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 165 A C 2.357 179.897 177.584 -0.072 0.000 1.186 165 A CA 1.999 53.955 52.037 -0.135 0.000 0.620 165 A CB -1.042 17.889 19.000 -0.115 0.000 0.822 165 A HN 0.542 nan 8.150 nan 0.000 0.443 166 S N -0.842 114.795 115.700 -0.105 0.000 2.359 166 S HA -0.214 4.255 4.470 -0.002 0.000 0.224 166 S C 1.663 176.351 174.600 0.147 0.000 1.035 166 S CA 1.484 59.688 58.200 0.006 0.000 1.018 166 S CB -0.535 62.666 63.200 0.001 0.000 0.876 166 S HN 0.761 nan 8.310 nan 0.000 0.448 167 W N 2.576 123.834 121.300 -0.070 0.000 2.333 167 W HA -0.022 4.637 4.660 -0.001 0.000 0.316 167 W C 2.186 178.693 176.519 -0.020 0.000 1.215 167 W CA 0.367 57.679 57.345 -0.056 0.000 1.278 167 W CB -1.709 27.699 29.460 -0.087 0.000 1.154 167 W HN 0.292 nan 8.180 nan 0.000 0.486 168 N N 0.216 119.049 118.700 0.221 0.000 2.104 168 N HA -0.196 4.542 4.740 -0.002 0.000 0.190 168 N C 1.639 177.207 175.510 0.097 0.000 1.024 168 N CA 1.778 54.910 53.050 0.137 0.000 0.853 168 N CB -0.911 37.632 38.487 0.093 0.000 1.008 168 N HN 0.373 nan 8.380 nan 0.000 0.424 169 E N 1.136 121.383 120.200 0.078 0.000 2.023 169 E HA -0.205 4.143 4.350 -0.002 0.000 0.196 169 E C 2.105 178.743 176.600 0.063 0.000 1.003 169 E CA 1.147 57.582 56.400 0.057 0.000 0.809 169 E CB 0.030 29.754 29.700 0.040 0.000 0.755 169 E HN 0.426 nan 8.360 nan 0.000 0.449 170 R N 0.321 120.866 120.500 0.076 0.000 2.120 170 R HA -0.128 4.210 4.340 -0.002 0.000 0.234 170 R C 1.810 178.147 176.300 0.062 0.000 1.123 170 R CA 1.726 57.865 56.100 0.066 0.000 0.975 170 R CB -0.327 30.016 30.300 0.071 0.000 0.866 170 R HN 0.198 nan 8.270 nan 0.000 0.446 171 E N 0.745 120.990 120.200 0.075 0.000 2.112 171 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 171 E C 2.011 178.649 176.600 0.063 0.000 0.979 171 E CA 1.711 58.151 56.400 0.066 0.000 0.814 171 E CB 0.103 29.849 29.700 0.076 0.000 0.762 171 E HN 0.615 nan 8.360 nan 0.000 0.460 172 T N -1.453 113.140 114.554 0.066 0.000 2.821 172 T HA -0.070 4.279 4.350 -0.002 0.000 0.267 172 T C 2.137 176.866 174.700 0.048 0.000 1.046 172 T CA 0.960 63.094 62.100 0.056 0.000 1.139 172 T CB -0.764 68.137 68.868 0.055 0.000 0.871 172 T HN 0.189 nan 8.240 nan 0.000 0.454 173 G N 1.661 110.489 108.800 0.046 0.000 2.469 173 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.219 173 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.219 173 G C 1.464 176.387 174.900 0.039 0.000 1.150 173 G CA 1.135 46.259 45.100 0.040 0.000 0.763 173 G HN 0.507 nan 8.290 nan 0.000 0.561 174 L N 0.408 121.657 121.223 0.042 0.000 2.109 174 L HA 0.217 4.556 4.340 -0.002 0.000 0.207 174 L C 2.630 179.526 176.870 0.042 0.000 1.086 174 L CA 1.077 55.941 54.840 0.041 0.000 0.760 174 L CB -0.233 41.850 42.059 0.041 0.000 0.910 174 L HN 0.256 nan 8.230 nan 0.000 0.437 175 I N -0.068 120.529 120.570 0.045 0.000 2.286 175 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 175 I C 2.613 178.754 176.117 0.039 0.000 1.115 175 I CA 1.156 62.483 61.300 0.045 0.000 1.392 175 I CB -0.720 37.309 38.000 0.048 0.000 1.065 175 I HN 0.352 nan 8.210 nan 0.000 0.418 176 A N 0.801 123.643 122.820 0.037 0.000 1.986 176 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 176 A C 2.407 180.009 177.584 0.030 0.000 1.171 176 A CA 2.441 54.498 52.037 0.032 0.000 0.640 176 A CB -1.222 17.797 19.000 0.031 0.000 0.811 176 A HN 0.560 nan 8.150 nan 0.000 0.451 177 T N -3.999 110.574 114.554 0.032 0.000 3.035 177 T HA 0.029 4.377 4.350 -0.002 0.000 0.268 177 T C 0.397 175.115 174.700 0.031 0.000 1.109 177 T CA 1.271 63.389 62.100 0.031 0.000 1.119 177 T CB 0.008 68.895 68.868 0.032 0.000 0.900 177 T HN 0.290 nan 8.240 nan 0.000 0.503 178 D N 0.779 121.199 120.400 0.034 0.000 3.250 178 D HA 0.261 4.900 4.640 -0.002 0.000 0.252 178 D C -2.681 173.641 176.300 0.035 0.000 1.342 178 D CA -1.416 52.604 54.000 0.034 0.000 0.807 178 D CB 1.152 41.974 40.800 0.037 0.000 1.449 178 D HN 0.038 nan 8.370 nan 0.000 0.610 179 P HA 0.138 nan 4.420 nan 0.000 0.237 179 P C 0.251 177.570 177.300 0.033 0.000 1.178 179 P CA 0.568 63.688 63.100 0.033 0.000 0.766 179 P CB 0.506 32.224 31.700 0.030 0.000 0.876 180 D N -1.616 118.803 120.400 0.032 0.000 2.395 180 D HA 0.068 4.707 4.640 -0.002 0.000 0.213 180 D C 0.557 176.877 176.300 0.035 0.000 1.110 180 D CA -0.163 53.855 54.000 0.031 0.000 0.835 180 D CB -0.107 40.709 40.800 0.026 0.000 0.965 180 D HN -0.047 nan 8.370 nan 0.000 0.505 181 R N 1.222 121.746 120.500 0.040 0.000 2.449 181 R HA 0.231 4.569 4.340 -0.002 0.000 0.296 181 R C -0.507 175.824 176.300 0.052 0.000 1.047 181 R CA 0.176 56.303 56.100 0.046 0.000 1.018 181 R CB 0.265 30.595 30.300 0.050 0.000 0.962 181 R HN 0.055 nan 8.270 nan 0.000 0.428 182 I N 7.832 128.434 120.570 0.054 0.000 2.354 182 I HA 0.290 4.458 4.170 -0.002 0.000 0.286 182 I C -1.895 174.270 176.117 0.080 0.000 1.007 182 I CA -2.301 59.037 61.300 0.064 0.000 1.167 182 I CB 1.661 39.694 38.000 0.056 0.000 1.320 182 I HN 0.498 nan 8.210 nan 0.000 0.458 183 P HA 0.264 nan 4.420 nan 0.000 0.276 183 P C 0.260 177.618 177.300 0.095 0.000 1.252 183 P CA -0.337 62.829 63.100 0.110 0.000 0.802 183 P CB 0.587 32.385 31.700 0.163 0.000 1.035 184 G N 0.003 108.857 108.800 0.091 0.000 2.636 184 G HA2 0.166 4.125 3.960 -0.002 0.000 0.246 184 G HA3 0.166 4.125 3.960 -0.002 0.000 0.246 184 G C 0.727 175.679 174.900 0.088 0.000 1.216 184 G CA -0.527 44.620 45.100 0.080 0.000 0.854 184 G HN 0.465 nan 8.290 nan 0.000 0.572 185 L N 0.183 121.450 121.223 0.073 0.000 2.270 185 L HA 0.325 4.664 4.340 -0.002 0.000 0.210 185 L C 1.465 178.378 176.870 0.071 0.000 1.104 185 L CA 1.010 55.891 54.840 0.068 0.000 0.804 185 L CB -0.360 41.733 42.059 0.057 0.000 0.937 185 L HN 0.640 nan 8.230 nan 0.000 0.450 186 A N -0.920 121.946 122.820 0.076 0.000 2.568 186 A HA 0.612 4.930 4.320 -0.002 0.000 0.291 186 A C -1.377 176.259 177.584 0.086 0.000 1.159 186 A CA -0.690 51.395 52.037 0.081 0.000 0.679 186 A CB 1.196 20.236 19.000 0.067 0.000 1.285 186 A HN 0.038 nan 8.150 nan 0.000 0.428 187 N N 1.482 120.237 118.700 0.092 0.000 2.399 187 N HA 0.534 5.272 4.740 -0.002 0.000 0.280 187 N C -2.905 172.656 175.510 0.085 0.000 1.008 187 N CA -0.900 52.201 53.050 0.084 0.000 0.894 187 N CB 2.211 40.752 38.487 0.090 0.000 1.273 187 N HN 0.501 nan 8.380 nan 0.000 0.486 188 P HA 0.398 nan 4.420 nan 0.000 0.278 188 P C -2.694 174.657 177.300 0.084 0.000 1.266 188 P CA -1.303 61.844 63.100 0.078 0.000 0.807 188 P CB -0.283 31.454 31.700 0.062 0.000 1.094 189 P HA 0.082 nan 4.420 nan 0.000 0.266 189 P C -0.158 177.186 177.300 0.074 0.000 1.193 189 P CA 0.648 63.807 63.100 0.099 0.000 0.770 189 P CB 0.098 31.862 31.700 0.106 0.000 0.836 190 N N 1.289 120.031 118.700 0.070 0.000 2.599 190 N HA 0.299 5.038 4.740 -0.002 0.000 0.283 190 N C 0.022 175.563 175.510 0.052 0.000 1.160 190 N CA -0.443 52.638 53.050 0.051 0.000 0.869 190 N CB 1.132 39.641 38.487 0.037 0.000 1.448 190 N HN 0.198 nan 8.380 nan 0.000 0.535 191 A N 2.262 125.109 122.820 0.045 0.000 2.067 191 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 191 A C 1.686 179.288 177.584 0.029 0.000 1.156 191 A CA 1.423 53.485 52.037 0.042 0.000 0.683 191 A CB -0.348 18.672 19.000 0.032 0.000 0.808 191 A HN 0.655 nan 8.150 nan 0.000 0.455 192 T N 0.599 115.164 114.554 0.017 0.000 2.652 192 T HA -0.139 4.209 4.350 -0.002 0.000 0.267 192 T C 1.792 176.487 174.700 -0.008 0.000 1.039 192 T CA 2.188 64.285 62.100 -0.005 0.000 1.153 192 T CB -0.450 68.413 68.868 -0.009 0.000 0.863 192 T HN 0.736 nan 8.240 nan 0.000 0.428 193 T N -0.603 113.973 114.554 0.037 0.000 3.176 193 T HA 0.652 5.000 4.350 -0.002 0.000 0.263 193 T C 0.393 175.238 174.700 0.242 0.000 1.021 193 T CA -0.231 61.933 62.100 0.107 0.000 0.905 193 T CB 0.017 68.947 68.868 0.104 0.000 1.057 193 T HN 0.334 nan 8.240 nan 0.000 0.558 194 A N 2.156 125.083 122.820 0.177 0.000 2.454 194 A HA 0.407 4.726 4.320 -0.002 0.000 0.260 194 A C -0.158 177.650 177.584 0.373 0.000 1.106 194 A CA -0.317 51.852 52.037 0.220 0.000 0.780 194 A CB -0.155 18.925 19.000 0.134 0.000 1.044 194 A HN 0.579 nan 8.150 nan 0.000 0.498 195 H N 4.119 123.371 119.070 0.304 0.000 2.597 195 H HA 0.404 4.959 4.556 -0.002 0.000 0.303 195 H C -0.201 175.226 175.328 0.165 0.000 1.057 195 H CA -1.274 54.946 56.048 0.286 0.000 1.261 195 H CB 0.942 30.826 29.762 0.203 0.000 1.397 195 H HN 0.531 nan 8.280 nan 0.000 0.461 196 M N 4.384 124.265 119.600 0.468 0.000 2.655 196 M HA 0.196 4.675 4.480 -0.002 0.000 0.311 196 M C 1.297 177.711 176.300 0.191 0.000 1.229 196 M CA 0.394 55.829 55.300 0.225 0.000 0.972 196 M CB -0.591 32.063 32.600 0.091 0.000 1.366 196 M HN 0.899 nan 8.290 nan 0.000 0.500 197 G N 1.838 110.831 108.800 0.323 0.000 2.536 197 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.280 197 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.280 197 G C 0.174 175.196 174.900 0.203 0.000 1.152 197 G CA -0.189 45.025 45.100 0.190 0.000 0.970 197 G HN 0.510 nan 8.290 nan 0.000 0.549 198 Q N 0.902 120.763 119.800 0.100 0.000 2.600 198 Q HA 0.490 4.829 4.340 -0.002 0.000 0.276 198 Q C 0.300 176.335 176.000 0.059 0.000 1.006 198 Q CA 0.267 56.117 55.803 0.078 0.000 0.942 198 Q CB -0.169 28.603 28.738 0.057 0.000 1.383 198 Q HN 0.438 nan 8.270 nan 0.000 0.414 199 M N 1.925 121.566 119.600 0.069 0.000 2.326 199 M HA 0.334 4.813 4.480 -0.002 0.000 0.306 199 M C -0.811 175.507 176.300 0.030 0.000 1.054 199 M CA -0.757 54.566 55.300 0.038 0.000 0.922 199 M CB 2.037 34.648 32.600 0.020 0.000 1.632 199 M HN 0.059 nan 8.290 nan 0.000 0.436 200 Q N 2.460 122.269 119.800 0.014 0.000 2.418 200 Q HA 0.829 5.168 4.340 -0.002 0.000 0.282 200 Q C -0.154 175.845 176.000 -0.001 0.000 1.044 200 Q CA -0.121 55.684 55.803 0.003 0.000 0.813 200 Q CB 1.967 30.706 28.738 0.001 0.000 1.428 200 Q HN 0.885 nan 8.270 nan 0.000 0.402 201 G N 2.215 111.011 108.800 -0.006 0.000 2.554 201 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.253 201 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.253 201 G C 0.523 175.419 174.900 -0.006 0.000 1.172 201 G CA 0.393 45.489 45.100 -0.006 0.000 0.950 201 G HN 0.733 nan 8.290 nan 0.000 0.557 202 E N 0.695 120.892 120.200 -0.005 0.000 2.014 202 E HA 0.091 4.439 4.350 -0.002 0.000 0.190 202 E C 3.002 179.597 176.600 -0.009 0.000 0.980 202 E CA 1.570 57.968 56.400 -0.004 0.000 0.807 202 E CB -0.394 29.306 29.700 -0.000 0.000 0.770 202 E HN 0.954 nan 8.360 nan 0.000 0.451 203 A N 1.798 124.611 122.820 -0.011 0.000 1.948 203 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 203 A C 2.164 179.718 177.584 -0.050 0.000 1.177 203 A CA 2.135 54.157 52.037 -0.025 0.000 0.636 203 A CB -0.666 18.323 19.000 -0.018 0.000 0.815 203 A HN 0.282 nan 8.150 nan 0.000 0.449 204 R N 0.030 120.510 120.500 -0.034 0.000 2.096 204 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 204 R C 0.993 177.276 176.300 -0.029 0.000 1.127 204 R CA 2.199 58.281 56.100 -0.031 0.000 0.968 204 R CB -0.487 29.809 30.300 -0.006 0.000 0.861 204 R HN 0.386 nan 8.270 nan 0.000 0.440 205 D N -0.383 120.006 120.400 -0.018 0.000 2.327 205 D HA 0.022 4.660 4.640 -0.002 0.000 0.205 205 D C 1.277 177.577 176.300 -0.001 0.000 0.989 205 D CA 0.690 54.686 54.000 -0.007 0.000 0.873 205 D CB 0.172 40.970 40.800 -0.003 0.000 0.955 205 D HN 0.307 nan 8.370 nan 0.000 0.515 206 K N 0.529 120.925 120.400 -0.007 0.000 2.044 206 K HA 0.071 4.389 4.320 -0.002 0.000 0.204 206 K C 2.034 178.642 176.600 0.014 0.000 1.049 206 K CA 0.851 57.144 56.287 0.011 0.000 0.945 206 K CB 0.104 32.614 32.500 0.017 0.000 0.724 206 K HN -0.044 nan 8.250 nan 0.000 0.440 207 A N 1.331 124.104 122.820 -0.077 0.000 1.933 207 A HA -0.095 4.223 4.320 -0.002 0.000 0.218 207 A C 2.277 179.826 177.584 -0.058 0.000 1.175 207 A CA 1.816 53.704 52.037 -0.248 0.000 0.628 207 A CB -0.601 17.980 19.000 -0.699 0.000 0.814 207 A HN 0.339 nan 8.150 nan 0.000 0.444 208 A N -0.545 122.261 122.820 -0.024 0.000 2.067 208 A HA 0.275 4.594 4.320 -0.002 0.000 0.219 208 A C 2.269 179.894 177.584 0.067 0.000 1.158 208 A CA 1.680 53.740 52.037 0.039 0.000 0.661 208 A CB -0.595 18.427 19.000 0.036 0.000 0.801 208 A HN 0.963 nan 8.150 nan 0.000 0.452 209 A N 0.284 123.141 122.820 0.061 0.000 2.081 209 A HA 0.062 4.381 4.320 -0.002 0.000 0.214 209 A C 1.641 179.279 177.584 0.090 0.000 1.158 209 A CA 1.170 53.246 52.037 0.065 0.000 0.724 209 A CB -0.228 18.801 19.000 0.048 0.000 0.826 209 A HN 0.716 nan 8.150 nan 0.000 0.463 210 E N -0.727 119.550 120.200 0.128 0.000 2.538 210 E HA 0.293 4.641 4.350 -0.002 0.000 0.207 210 E C 0.696 177.421 176.600 0.209 0.000 1.002 210 E CA 0.014 56.503 56.400 0.149 0.000 0.952 210 E CB 0.055 29.837 29.700 0.137 0.000 1.031 210 E HN 0.263 nan 8.360 nan 0.000 0.476 211 G N 1.358 110.306 108.800 0.246 0.000 2.349 211 G HA2 0.440 4.398 3.960 -0.002 0.000 0.281 211 G HA3 0.440 4.398 3.960 -0.002 0.000 0.281 211 G C 0.029 175.072 174.900 0.239 0.000 1.182 211 G CA -0.153 45.120 45.100 0.288 0.000 0.899 211 G HN 0.331 nan 8.290 nan 0.000 0.455 212 A N 3.961 126.961 122.820 0.299 0.000 2.462 212 A HA 0.472 4.791 4.320 -0.002 0.000 0.243 212 A C 0.899 178.669 177.584 0.310 0.000 1.076 212 A CA -0.467 51.770 52.037 0.334 0.000 0.773 212 A CB 0.360 19.662 19.000 0.504 0.000 1.010 212 A HN 0.662 nan 8.150 nan 0.000 0.493 213 R N 1.351 121.993 120.500 0.238 0.000 2.679 213 R HA 0.086 4.424 4.340 -0.002 0.000 0.268 213 R C 1.331 177.816 176.300 0.307 0.000 1.044 213 R CA 0.814 57.035 56.100 0.203 0.000 1.105 213 R CB -0.220 30.172 30.300 0.152 0.000 0.989 213 R HN 0.884 nan 8.270 nan 0.000 0.447 214 T N -2.564 112.160 114.554 0.285 0.000 3.129 214 T HA 0.027 4.376 4.350 -0.002 0.000 0.251 214 T C 1.733 176.691 174.700 0.430 0.000 1.117 214 T CA -0.012 62.340 62.100 0.421 0.000 1.034 214 T CB 0.036 69.048 68.868 0.240 0.000 0.968 214 T HN 0.215 nan 8.240 nan 0.000 0.526 215 V N 2.190 122.333 119.914 0.380 0.000 2.332 215 V HA 0.035 4.154 4.120 -0.002 0.000 0.248 215 V C -1.299 174.975 176.094 0.299 0.000 1.055 215 V CA 1.173 63.724 62.300 0.418 0.000 1.038 215 V CB -1.238 30.782 31.823 0.329 0.000 0.651 215 V HN 0.549 nan 8.190 nan 0.000 0.450 216 P HA 0.374 nan 4.420 nan 0.000 0.292 216 P C -2.891 174.401 177.300 -0.013 0.000 1.300 216 P CA -2.513 60.624 63.100 0.063 0.000 0.900 216 P CB 1.309 33.005 31.700 -0.006 0.000 1.139 217 P HA 0.216 nan 4.420 nan 0.000 0.269 217 P C -0.206 176.995 177.300 -0.164 0.000 1.209 217 P CA 0.269 63.321 63.100 -0.081 0.000 0.776 217 P CB 1.131 32.793 31.700 -0.063 0.000 0.876 218 R N 0.915 121.310 120.500 -0.175 0.000 2.962 218 R HA 0.241 4.580 4.340 -0.002 0.000 0.256 218 R C 1.289 177.578 176.300 -0.019 0.000 1.199 218 R CA -0.709 55.218 56.100 -0.290 0.000 1.012 218 R CB 0.084 29.789 30.300 -0.990 0.000 1.289 218 R HN 0.184 nan 8.270 nan 0.000 0.462 219 E N 0.797 121.021 120.200 0.039 0.000 2.209 219 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 219 E C 1.531 178.330 176.600 0.332 0.000 0.993 219 E CA 1.964 58.478 56.400 0.189 0.000 0.819 219 E CB -0.323 29.519 29.700 0.238 0.000 0.745 219 E HN 0.596 nan 8.360 nan 0.000 0.477 220 H N -2.709 116.452 119.070 0.151 0.000 2.535 220 H HA 0.311 4.865 4.556 -0.002 0.000 0.273 220 H C 1.252 176.684 175.328 0.174 0.000 0.983 220 H CA 0.111 56.322 56.048 0.271 0.000 1.238 220 H CB 0.393 30.247 29.762 0.154 0.000 1.412 220 H HN 0.167 nan 8.280 nan 0.000 0.562 221 G N -0.183 108.564 108.800 -0.090 0.000 2.713 221 G HA2 0.132 4.091 3.960 -0.002 0.000 0.215 221 G HA3 0.132 4.091 3.960 -0.002 0.000 0.215 221 G C 0.652 175.283 174.900 -0.450 0.000 1.265 221 G CA 0.181 45.174 45.100 -0.177 0.000 1.204 221 G HN 1.337 nan 8.290 nan 0.000 0.545 222 G N 0.430 108.874 108.800 -0.593 0.000 2.520 222 G HA2 0.019 3.978 3.960 -0.002 0.000 0.248 222 G HA3 0.019 3.978 3.960 -0.002 0.000 0.248 222 G C 0.083 174.921 174.900 -0.104 0.000 1.161 222 G CA 0.909 45.794 45.100 -0.358 0.000 0.946 222 G HN 2.091 nan 8.290 nan 0.000 0.565 223 N N 1.159 119.843 118.700 -0.027 0.000 2.968 223 N HA 0.394 5.132 4.740 -0.002 0.000 0.271 223 N C 1.164 176.641 175.510 -0.054 0.000 1.174 223 N CA 0.545 53.554 53.050 -0.069 0.000 1.096 223 N CB -0.572 37.889 38.487 -0.044 0.000 1.403 223 N HN 0.635 nan 8.380 nan 0.000 0.522 224 C N 0.075 119.328 119.300 -0.079 0.000 2.551 224 C HA 0.125 4.583 4.460 -0.002 0.000 0.277 224 C C 0.407 175.360 174.990 -0.061 0.000 1.349 224 C CA -0.333 58.643 59.018 -0.070 0.000 1.750 224 C CB -0.639 27.053 27.740 -0.081 0.000 2.058 224 C HN 0.644 nan 8.230 nan 0.000 0.518 225 D N 0.702 121.068 120.400 -0.056 0.000 2.751 225 D HA -0.165 4.474 4.640 -0.002 0.000 0.233 225 D C -0.278 175.994 176.300 -0.047 0.000 1.149 225 D CA 0.739 54.745 54.000 0.011 0.000 0.682 225 D CB -1.253 39.590 40.800 0.071 0.000 1.068 225 D HN 0.508 nan 8.370 nan 0.000 0.429 226 I N 1.072 121.569 120.570 -0.122 0.000 2.329 226 I HA -0.013 4.156 4.170 -0.002 0.000 0.295 226 I C 2.031 177.925 176.117 -0.371 0.000 1.109 226 I CA -0.274 60.908 61.300 -0.197 0.000 1.297 226 I CB 0.694 38.590 38.000 -0.173 0.000 1.433 226 I HN 0.008 nan 8.210 nan 0.000 0.509 227 K N 4.215 124.313 120.400 -0.504 0.000 2.160 227 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 227 K C 0.544 176.745 176.600 -0.665 0.000 1.047 227 K CA 1.580 57.257 56.287 -1.017 0.000 0.930 227 K CB 0.005 32.145 32.500 -0.600 0.000 0.720 227 K HN 0.525 nan 8.250 nan 0.000 0.450 228 D N 0.929 121.127 120.400 -0.336 0.000 2.355 228 D HA -0.025 4.614 4.640 -0.002 0.000 0.218 228 D C 0.624 176.853 176.300 -0.119 0.000 1.004 228 D CA 0.356 54.267 54.000 -0.149 0.000 0.880 228 D CB 0.182 40.972 40.800 -0.018 0.000 0.911 228 D HN 0.240 nan 8.370 nan 0.000 0.528 229 L N 2.272 123.255 121.223 -0.400 0.000 2.480 229 L HA 0.064 4.402 4.340 -0.002 0.000 0.243 229 L C 0.374 177.044 176.870 -0.334 0.000 1.315 229 L CA -0.149 54.291 54.840 -0.666 0.000 1.231 229 L CB -0.368 41.148 42.059 -0.905 0.000 1.444 229 L HN -0.088 nan 8.230 nan 0.000 0.409 230 S N 1.619 117.188 115.700 -0.218 0.000 2.766 230 S HA 0.538 5.007 4.470 -0.002 0.000 0.307 230 S C -0.031 174.469 174.600 -0.167 0.000 1.121 230 S CA -1.052 57.053 58.200 -0.158 0.000 0.980 230 S CB 1.230 64.337 63.200 -0.155 0.000 1.159 230 S HN 0.602 nan 8.310 nan 0.000 0.546 231 R N 0.079 120.466 120.500 -0.187 0.000 2.480 231 R HA 0.451 4.790 4.340 -0.002 0.000 0.303 231 R C 1.056 177.262 176.300 -0.157 0.000 0.985 231 R CA 0.409 56.395 56.100 -0.190 0.000 1.051 231 R CB -0.931 29.231 30.300 -0.229 0.000 0.935 231 R HN 1.479 nan 8.270 nan 0.000 0.410 232 G N 1.737 110.452 108.800 -0.142 0.000 2.231 232 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.206 232 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.206 232 G C 0.014 174.852 174.900 -0.103 0.000 0.996 232 G CA -0.016 45.013 45.100 -0.120 0.000 0.645 232 G HN 0.632 nan 8.290 nan 0.000 0.498 233 S N -0.008 115.629 115.700 -0.105 0.000 2.632 233 S HA 0.655 5.123 4.470 -0.002 0.000 0.267 233 S C 0.367 174.903 174.600 -0.106 0.000 1.276 233 S CA -0.129 58.030 58.200 -0.068 0.000 0.998 233 S CB 1.468 64.623 63.200 -0.074 0.000 0.953 233 S HN 0.626 nan 8.310 nan 0.000 0.547 234 R N 1.105 121.557 120.500 -0.081 0.000 2.476 234 R HA 0.647 4.986 4.340 -0.002 0.000 0.305 234 R C -1.592 174.557 176.300 -0.252 0.000 0.965 234 R CA -0.420 55.553 56.100 -0.212 0.000 0.867 234 R CB 1.219 31.389 30.300 -0.218 0.000 1.176 234 R HN 0.446 nan 8.270 nan 0.000 0.447 235 V N 5.627 125.280 119.914 -0.435 0.000 2.715 235 V HA 0.617 4.735 4.120 -0.002 0.000 0.310 235 V C -1.539 174.108 176.094 -0.745 0.000 1.054 235 V CA -0.665 61.352 62.300 -0.472 0.000 0.928 235 V CB 1.650 33.092 31.823 -0.635 0.000 1.007 235 V HN 0.713 nan 8.190 nan 0.000 0.437 236 F N 6.368 126.074 119.950 -0.408 0.000 2.382 236 F HA 0.581 5.107 4.527 -0.002 0.000 0.361 236 F C -0.327 175.280 175.800 -0.321 0.000 1.109 236 F CA -0.544 57.288 58.000 -0.281 0.000 1.031 236 F CB 1.070 39.956 39.000 -0.190 0.000 1.234 236 F HN 0.301 nan 8.300 nan 0.000 0.445 237 F N 4.529 124.526 119.950 0.078 0.000 2.421 237 F HA 0.474 5.000 4.527 -0.001 0.000 0.337 237 F C -1.954 173.848 175.800 0.002 0.000 1.105 237 F CA -2.576 55.445 58.000 0.035 0.000 1.049 237 F CB 1.202 40.203 39.000 0.001 0.000 1.139 237 F HN 0.231 nan 8.300 nan 0.000 0.479 238 P HA 0.051 nan 4.420 nan 0.000 0.268 238 P C -0.808 176.307 177.300 -0.308 0.000 1.205 238 P CA 0.036 63.064 63.100 -0.120 0.000 0.771 238 P CB 1.195 32.782 31.700 -0.189 0.000 0.858 239 V N 4.376 124.070 119.914 -0.368 0.000 2.435 239 V HA 0.198 4.317 4.120 -0.002 0.000 0.290 239 V C 0.496 176.333 176.094 -0.428 0.000 1.030 239 V CA -0.007 62.129 62.300 -0.274 0.000 0.881 239 V CB 0.846 32.627 31.823 -0.070 0.000 0.983 239 V HN 0.513 nan 8.190 nan 0.000 0.445 240 Y N 3.431 123.756 120.300 0.041 0.000 2.558 240 Y HA 0.339 4.887 4.550 -0.003 0.000 0.273 240 Y C 0.793 176.696 175.900 0.005 0.000 1.100 240 Y CA 0.093 58.200 58.100 0.011 0.000 1.276 240 Y CB 0.859 39.303 38.460 -0.026 0.000 1.196 240 Y HN 0.507 nan 8.280 nan 0.000 0.527 241 V N -2.796 117.209 119.914 0.153 0.000 3.046 241 V HA 0.447 4.566 4.120 -0.002 0.000 0.316 241 V C -0.537 175.611 176.094 0.091 0.000 1.104 241 V CA -1.341 61.022 62.300 0.104 0.000 1.006 241 V CB 1.775 33.654 31.823 0.093 0.000 1.058 241 V HN -0.093 nan 8.190 nan 0.000 0.440 242 D N 1.468 121.929 120.400 0.102 0.000 2.458 242 D HA 0.371 5.010 4.640 -0.002 0.000 0.243 242 D C 1.286 177.685 176.300 0.164 0.000 1.146 242 D CA 1.872 55.953 54.000 0.135 0.000 0.877 242 D CB 1.181 42.071 40.800 0.150 0.000 1.176 242 D HN 1.505 nan 8.370 nan 0.000 0.461 243 G N 2.160 111.066 108.800 0.178 0.000 2.184 243 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 243 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 243 G C 0.981 175.850 174.900 -0.052 0.000 0.975 243 G CA 0.733 45.893 45.100 0.099 0.000 0.642 243 G HN 1.306 nan 8.290 nan 0.000 0.536 244 A N -1.137 121.690 122.820 0.012 0.000 1.470 244 A HA 0.361 4.679 4.320 -0.002 0.000 0.224 244 A C 2.190 179.780 177.584 0.010 0.000 0.453 244 A CA 2.304 54.352 52.037 0.017 0.000 1.102 244 A CB -1.711 17.299 19.000 0.016 0.000 1.462 244 A HN 2.849 nan 8.150 nan 0.000 0.719 245 G N -1.603 107.157 108.800 -0.067 0.000 2.473 245 G HA2 0.189 4.147 3.960 -0.002 0.000 0.289 245 G HA3 0.189 4.147 3.960 -0.002 0.000 0.289 245 G C -0.294 174.633 174.900 0.046 0.000 1.084 245 G CA 0.647 45.721 45.100 -0.044 0.000 1.215 245 G HN 2.149 nan 8.290 nan 0.000 0.527 246 L N 1.409 122.633 121.223 0.001 0.000 2.290 246 L HA 0.780 5.119 4.340 -0.002 0.000 0.284 246 L C 0.365 177.281 176.870 0.077 0.000 1.078 246 L CA 0.048 54.891 54.840 0.004 0.000 0.815 246 L CB 1.371 43.415 42.059 -0.026 0.000 1.162 246 L HN 0.300 nan 8.230 nan 0.000 0.435 247 S N 3.333 119.122 115.700 0.148 0.000 2.638 247 S HA 0.869 5.338 4.470 -0.002 0.000 0.302 247 S C -1.229 173.407 174.600 0.061 0.000 1.096 247 S CA -0.611 57.673 58.200 0.140 0.000 0.953 247 S CB 2.190 65.513 63.200 0.204 0.000 1.107 247 S HN 0.625 nan 8.310 nan 0.000 0.503 248 V N 0.268 120.183 119.914 0.002 0.000 3.077 248 V HA 0.896 5.015 4.120 -0.002 0.000 0.299 248 V C -0.306 175.755 176.094 -0.054 0.000 1.276 248 V CA 0.453 62.735 62.300 -0.030 0.000 0.993 248 V CB 1.672 33.482 31.823 -0.021 0.000 1.076 248 V HN 1.192 nan 8.190 nan 0.000 0.434 249 G N 3.031 111.782 108.800 -0.082 0.000 2.428 249 G HA2 0.490 4.449 3.960 -0.002 0.000 0.305 249 G HA3 0.490 4.449 3.960 -0.002 0.000 0.305 249 G C -0.490 174.344 174.900 -0.109 0.000 1.260 249 G CA 0.611 45.678 45.100 -0.054 0.000 0.853 249 G HN 1.531 nan 8.290 nan 0.000 0.480 250 D N -0.813 119.575 120.400 -0.021 0.000 2.716 250 D HA -0.148 4.490 4.640 -0.002 0.000 0.239 250 D C 0.269 176.354 176.300 -0.358 0.000 1.125 250 D CA 0.624 54.569 54.000 -0.092 0.000 0.681 250 D CB -1.428 39.261 40.800 -0.185 0.000 1.070 250 D HN 0.510 nan 8.370 nan 0.000 0.432 251 L N 0.988 122.064 121.223 -0.245 0.000 2.426 251 L HA 0.323 4.662 4.340 -0.002 0.000 0.271 251 L C 0.954 177.650 176.870 -0.290 0.000 1.169 251 L CA 0.002 54.630 54.840 -0.354 0.000 0.836 251 L CB 0.757 42.658 42.059 -0.262 0.000 1.112 251 L HN 0.227 nan 8.230 nan 0.000 0.465 252 H N 1.698 120.434 119.070 -0.555 0.000 2.495 252 H HA 0.123 4.677 4.556 -0.003 0.000 0.348 252 H C -0.038 174.999 175.328 -0.484 0.000 1.113 252 H CA -0.719 54.985 56.048 -0.572 0.000 1.195 252 H CB 2.281 31.508 29.762 -0.891 0.000 1.521 252 H HN 0.546 nan 8.280 nan 0.000 0.509 253 F N 1.200 120.958 119.950 -0.320 0.000 2.293 253 F HA 0.075 4.600 4.527 -0.002 0.000 0.297 253 F C 0.653 176.327 175.800 -0.210 0.000 1.089 253 F CA 0.731 58.493 58.000 -0.398 0.000 1.377 253 F CB 0.640 39.276 39.000 -0.606 0.000 1.051 253 F HN 0.357 nan 8.300 nan 0.000 0.511 254 S N -0.954 114.755 115.700 0.016 0.000 2.611 254 S HA 0.462 4.931 4.470 -0.002 0.000 0.268 254 S C -1.707 172.921 174.600 0.048 0.000 1.156 254 S CA -0.612 57.648 58.200 0.099 0.000 0.817 254 S CB 1.464 64.828 63.200 0.272 0.000 1.122 254 S HN 0.234 nan 8.310 nan 0.000 0.466 255 Q N 0.312 120.143 119.800 0.051 0.000 2.617 255 Q HA 0.480 4.818 4.340 -0.002 0.000 0.270 255 Q C -1.013 174.933 176.000 -0.091 0.000 0.967 255 Q CA -0.601 55.175 55.803 -0.045 0.000 0.887 255 Q CB 1.142 29.927 28.738 0.079 0.000 1.516 255 Q HN 0.945 nan 8.270 nan 0.000 0.395 256 G N 1.484 110.221 108.800 -0.106 0.000 2.451 256 G HA2 0.349 4.308 3.960 -0.002 0.000 0.303 256 G HA3 0.349 4.308 3.960 -0.002 0.000 0.303 256 G C -0.633 174.220 174.900 -0.079 0.000 1.166 256 G CA -0.293 44.755 45.100 -0.086 0.000 0.884 256 G HN 0.576 nan 8.290 nan 0.000 0.514 257 D N -0.461 119.894 120.400 -0.076 0.000 2.455 257 D HA 0.387 5.026 4.640 -0.002 0.000 0.241 257 D C 1.416 177.682 176.300 -0.055 0.000 1.138 257 D CA 1.684 55.612 54.000 -0.119 0.000 0.877 257 D CB 1.178 41.866 40.800 -0.186 0.000 1.187 257 D HN 0.810 nan 8.370 nan 0.000 0.451 258 G N 2.651 111.368 108.800 -0.138 0.000 2.268 258 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.240 258 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.240 258 G C 0.488 175.315 174.900 -0.121 0.000 1.010 258 G CA 0.372 45.381 45.100 -0.152 0.000 0.618 258 G HN 0.727 nan 8.290 nan 0.000 0.516 259 E N 0.214 120.371 120.200 -0.072 0.000 2.199 259 E HA -0.297 4.051 4.350 -0.002 0.000 0.208 259 E C 1.679 178.272 176.600 -0.012 0.000 1.310 259 E CA 0.685 57.055 56.400 -0.051 0.000 0.709 259 E CB -1.387 28.296 29.700 -0.028 0.000 1.127 259 E HN 1.360 nan 8.360 nan 0.000 0.354 260 I N -2.465 118.106 120.570 0.001 0.000 2.423 260 I HA -0.243 3.926 4.170 -0.002 0.000 0.254 260 I C 2.062 178.328 176.117 0.249 0.000 1.151 260 I CA 1.813 63.178 61.300 0.108 0.000 1.421 260 I CB -0.742 37.377 38.000 0.199 0.000 1.079 260 I HN 0.264 nan 8.210 nan 0.000 0.431 261 T N -2.683 111.903 114.554 0.054 0.000 3.072 261 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 261 T C 1.280 176.073 174.700 0.155 0.000 1.127 261 T CA 0.645 62.690 62.100 -0.091 0.000 1.107 261 T CB -0.358 68.375 68.868 -0.224 0.000 0.910 261 T HN 0.515 nan 8.240 nan 0.000 0.513 262 F N -0.090 119.865 119.950 0.008 0.000 2.578 262 F HA -0.319 4.208 4.527 -0.001 0.000 0.656 262 F C 0.990 176.762 175.800 -0.047 0.000 0.490 262 F CA 0.923 58.969 58.000 0.076 0.000 0.743 262 F CB -1.580 37.595 39.000 0.290 0.000 1.626 262 F HN 0.428 nan 8.300 nan 0.000 0.260 263 C N 3.597 122.765 119.300 -0.221 0.000 2.400 263 C HA 0.562 5.021 4.460 -0.002 0.000 0.457 263 C C 0.988 175.852 174.990 -0.211 0.000 1.020 263 C CA 0.985 59.797 59.018 -0.345 0.000 1.258 263 C CB -2.025 25.221 27.740 -0.823 0.000 1.532 263 C HN 1.587 nan 8.230 nan 0.000 0.537 264 G N 3.594 112.160 108.800 -0.391 0.000 2.828 264 G HA2 0.395 4.353 3.960 -0.002 0.000 0.463 264 G HA3 0.395 4.353 3.960 -0.002 0.000 0.463 264 G C 0.160 174.855 174.900 -0.343 0.000 1.394 264 G CA -0.205 44.585 45.100 -0.516 0.000 0.862 264 G HN 2.846 nan 8.290 nan 0.000 0.540 265 A N -1.932 120.657 122.820 -0.386 0.000 5.100 265 A HA 0.037 4.355 4.320 -0.002 0.000 0.533 265 A C 0.345 177.620 177.584 -0.515 0.000 1.142 265 A CA 1.006 52.691 52.037 -0.588 0.000 0.463 265 A CB -1.131 17.060 19.000 -1.348 0.000 3.021 265 A HN 2.121 nan 8.150 nan 0.000 0.487 266 I N 1.502 121.782 120.570 -0.483 0.000 2.281 266 I HA 0.202 4.371 4.170 -0.002 0.000 0.293 266 I C 0.458 176.372 176.117 -0.338 0.000 1.085 266 I CA -0.169 60.909 61.300 -0.371 0.000 1.257 266 I CB 0.659 38.497 38.000 -0.270 0.000 1.430 266 I HN 0.490 nan 8.210 nan 0.000 0.489 267 E N 8.292 128.169 120.200 -0.537 0.000 2.354 267 E HA 0.488 4.837 4.350 -0.002 0.000 0.269 267 E C -0.340 176.050 176.600 -0.350 0.000 1.036 267 E CA -0.084 55.967 56.400 -0.582 0.000 0.876 267 E CB 1.753 30.763 29.700 -1.151 0.000 1.009 267 E HN 0.599 nan 8.360 nan 0.000 0.416 268 M N -0.889 118.641 119.600 -0.117 0.000 2.603 268 M HA 0.682 5.160 4.480 -0.002 0.000 0.275 268 M C -1.233 175.076 176.300 0.016 0.000 1.226 268 M CA -1.027 54.255 55.300 -0.030 0.000 0.870 268 M CB 1.800 34.453 32.600 0.090 0.000 1.716 268 M HN 0.284 nan 8.290 nan 0.000 0.482 269 A N 0.785 123.608 122.820 0.005 0.000 2.304 269 A HA 0.973 5.292 4.320 -0.002 0.000 0.271 269 A C 0.395 177.974 177.584 -0.009 0.000 1.091 269 A CA 0.428 52.480 52.037 0.025 0.000 0.812 269 A CB 0.250 19.263 19.000 0.022 0.000 1.056 269 A HN 1.505 nan 8.150 nan 0.000 0.489 270 G N -0.624 108.168 108.800 -0.012 0.000 2.485 270 G HA2 0.495 4.453 3.960 -0.002 0.000 0.182 270 G HA3 0.495 4.453 3.960 -0.002 0.000 0.182 270 G C -1.162 173.774 174.900 0.061 0.000 1.172 270 G CA 0.035 45.119 45.100 -0.027 0.000 0.996 270 G HN 1.549 nan 8.290 nan 0.000 0.496 271 W N -0.746 120.528 121.300 -0.044 0.000 3.118 271 W HA 0.751 5.411 4.660 -0.001 0.000 0.328 271 W C -1.815 174.677 176.519 -0.045 0.000 1.239 271 W CA -1.255 56.066 57.345 -0.040 0.000 1.176 271 W CB 1.175 30.614 29.460 -0.034 0.000 1.433 271 W HN 0.571 nan 8.180 nan 0.000 0.562 272 V N 1.649 121.705 119.914 0.236 0.000 2.577 272 V HA 0.264 4.382 4.120 -0.002 0.000 0.303 272 V C -0.692 175.564 176.094 0.270 0.000 1.042 272 V CA -0.673 61.692 62.300 0.109 0.000 0.872 272 V CB 1.707 33.524 31.823 -0.010 0.000 0.998 272 V HN 0.702 nan 8.190 nan 0.000 0.423 273 H N 6.517 125.691 119.070 0.173 0.000 2.519 273 H HA 0.788 5.342 4.556 -0.002 0.000 0.316 273 H C -0.384 174.872 175.328 -0.120 0.000 1.065 273 H CA -0.725 55.359 56.048 0.059 0.000 1.264 273 H CB 1.135 31.000 29.762 0.172 0.000 1.413 273 H HN 0.764 nan 8.280 nan 0.000 0.465 274 M N 3.285 122.851 119.600 -0.057 0.000 2.575 274 M HA 0.457 4.936 4.480 -0.002 0.000 0.284 274 M C -1.988 174.076 176.300 -0.393 0.000 1.253 274 M CA -1.150 53.977 55.300 -0.288 0.000 0.861 274 M CB 2.929 35.326 32.600 -0.339 0.000 1.733 274 M HN 0.387 nan 8.290 nan 0.000 0.462 275 K N 1.626 121.870 120.400 -0.261 0.000 2.318 275 K HA 0.810 5.128 4.320 -0.002 0.000 0.249 275 K C -1.552 174.991 176.600 -0.095 0.000 0.942 275 K CA -0.823 55.370 56.287 -0.157 0.000 0.808 275 K CB 2.548 34.988 32.500 -0.100 0.000 1.189 275 K HN 0.788 nan 8.250 nan 0.000 0.428 276 V N -0.288 119.636 119.914 0.016 0.000 2.914 276 V HA 0.860 4.979 4.120 -0.002 0.000 0.314 276 V C -0.796 175.336 176.094 0.063 0.000 1.084 276 V CA -0.367 61.969 62.300 0.060 0.000 0.963 276 V CB 1.430 33.349 31.823 0.160 0.000 1.025 276 V HN 0.978 nan 8.190 nan 0.000 0.432 277 S N 3.299 119.026 115.700 0.045 0.000 2.727 277 S HA 0.838 5.307 4.470 -0.002 0.000 0.278 277 S C -1.359 173.277 174.600 0.061 0.000 1.186 277 S CA -1.019 57.212 58.200 0.051 0.000 0.836 277 S CB 1.509 64.728 63.200 0.031 0.000 1.186 277 S HN 0.990 nan 8.310 nan 0.000 0.499 278 L N 0.521 121.787 121.223 0.071 0.000 2.370 278 L HA 0.649 4.987 4.340 -0.002 0.000 0.266 278 L C -1.196 175.734 176.870 0.099 0.000 1.002 278 L CA -0.889 54.002 54.840 0.086 0.000 0.818 278 L CB 1.905 44.013 42.059 0.082 0.000 1.325 278 L HN 0.645 nan 8.230 nan 0.000 0.418 279 I N 2.838 123.481 120.570 0.121 0.000 2.382 279 I HA 0.252 4.421 4.170 -0.002 0.000 0.285 279 I C -0.378 175.803 176.117 0.106 0.000 1.007 279 I CA -0.949 60.431 61.300 0.134 0.000 1.142 279 I CB 1.328 39.444 38.000 0.193 0.000 1.289 279 I HN 0.376 nan 8.210 nan 0.000 0.453 280 K N 4.800 125.248 120.400 0.081 0.000 2.412 280 K HA 0.179 4.498 4.320 -0.002 0.000 0.284 280 K C 1.006 177.634 176.600 0.048 0.000 1.046 280 K CA 0.184 56.505 56.287 0.058 0.000 0.999 280 K CB 0.418 32.945 32.500 0.045 0.000 0.941 280 K HN 0.956 nan 8.250 nan 0.000 0.474 281 G N 2.759 111.583 108.800 0.040 0.000 2.198 281 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 281 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 281 G C 1.127 176.049 174.900 0.036 0.000 1.025 281 G CA 0.533 45.647 45.100 0.024 0.000 0.769 281 G HN 0.724 nan 8.290 nan 0.000 0.507 282 G N -0.045 108.803 108.800 0.080 0.000 2.469 282 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.220 282 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.220 282 G C 1.785 176.766 174.900 0.136 0.000 1.136 282 G CA 1.573 46.765 45.100 0.154 0.000 0.759 282 G HN 0.583 nan 8.290 nan 0.000 0.562 283 M N 0.533 120.173 119.600 0.067 0.000 2.117 283 M HA 0.019 4.497 4.480 -0.002 0.000 0.262 283 M C 3.004 179.326 176.300 0.035 0.000 1.065 283 M CA 1.479 56.807 55.300 0.047 0.000 1.114 283 M CB -0.145 32.456 32.600 0.003 0.000 1.361 283 M HN 0.326 nan 8.290 nan 0.000 0.408 284 A N 0.036 122.861 122.820 0.009 0.000 1.935 284 A HA -0.076 4.242 4.320 -0.002 0.000 0.214 284 A C 2.059 179.607 177.584 -0.060 0.000 1.178 284 A CA 1.160 53.188 52.037 -0.016 0.000 0.640 284 A CB -0.331 18.657 19.000 -0.020 0.000 0.825 284 A HN 0.354 nan 8.150 nan 0.000 0.447 285 K N -1.596 118.744 120.400 -0.099 0.000 2.097 285 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 285 K C 0.729 177.082 176.600 -0.411 0.000 1.049 285 K CA 1.712 57.831 56.287 -0.280 0.000 0.933 285 K CB -0.222 32.055 32.500 -0.372 0.000 0.717 285 K HN 0.672 nan 8.250 nan 0.000 0.442 286 Y N -0.626 119.643 120.300 -0.053 0.000 2.584 286 Y HA 0.213 4.761 4.550 -0.003 0.000 0.254 286 Y C 0.755 176.617 175.900 -0.062 0.000 1.177 286 Y CA -0.151 57.905 58.100 -0.074 0.000 1.216 286 Y CB 1.366 39.758 38.460 -0.114 0.000 1.172 286 Y HN 0.123 nan 8.280 nan 0.000 0.529 287 G N 1.747 110.580 108.800 0.054 0.000 2.350 287 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.298 287 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.298 287 G C -0.275 174.651 174.900 0.044 0.000 1.037 287 G CA -0.135 44.986 45.100 0.034 0.000 1.074 287 G HN 0.178 nan 8.290 nan 0.000 0.511 288 I N -0.182 120.422 120.570 0.055 0.000 2.371 288 I HA 0.316 4.485 4.170 -0.002 0.000 0.290 288 I C 0.979 177.131 176.117 0.059 0.000 1.028 288 I CA 0.031 61.360 61.300 0.049 0.000 1.345 288 I CB 1.384 39.414 38.000 0.051 0.000 1.407 288 I HN 0.412 nan 8.210 nan 0.000 0.501 289 K N 5.115 125.555 120.400 0.066 0.000 2.324 289 K HA 0.167 4.486 4.320 -0.002 0.000 0.222 289 K C 0.312 176.991 176.600 0.132 0.000 1.107 289 K CA -0.034 56.313 56.287 0.099 0.000 0.873 289 K CB 0.413 32.960 32.500 0.079 0.000 1.270 289 K HN 0.555 nan 8.250 nan 0.000 0.456 290 N N 1.760 120.518 118.700 0.097 0.000 2.463 290 N HA 0.251 4.989 4.740 -0.002 0.000 0.270 290 N C -2.646 172.919 175.510 0.091 0.000 1.205 290 N CA -1.501 51.613 53.050 0.107 0.000 0.974 290 N CB 0.566 39.093 38.487 0.067 0.000 1.197 290 N HN 0.039 nan 8.380 nan 0.000 0.504 291 P HA 0.119 nan 4.420 nan 0.000 0.270 291 P C -0.603 176.718 177.300 0.035 0.000 1.227 291 P CA 0.031 63.158 63.100 0.045 0.000 0.788 291 P CB 0.393 32.081 31.700 -0.020 0.000 0.926 292 I N -1.307 119.281 120.570 0.031 0.000 2.730 292 I HA 0.797 4.966 4.170 -0.002 0.000 0.298 292 I C -1.027 175.217 176.117 0.211 0.000 1.089 292 I CA -1.268 60.053 61.300 0.036 0.000 1.041 292 I CB 2.193 40.122 38.000 -0.118 0.000 1.235 292 I HN 0.353 nan 8.210 nan 0.000 0.423 293 F N 1.719 121.644 119.950 -0.041 0.000 2.685 293 F HA 0.727 5.254 4.527 -0.001 0.000 0.315 293 F C -1.625 174.166 175.800 -0.016 0.000 1.126 293 F CA -1.072 56.925 58.000 -0.006 0.000 0.950 293 F CB 1.660 40.572 39.000 -0.148 0.000 1.360 293 F HN 0.370 nan 8.300 nan 0.000 0.469 294 K N 2.632 123.111 120.400 0.133 0.000 2.244 294 K HA 0.492 4.810 4.320 -0.002 0.000 0.260 294 K C -2.738 173.932 176.600 0.116 0.000 0.951 294 K CA -1.851 54.430 56.287 -0.011 0.000 0.826 294 K CB 2.012 34.534 32.500 0.037 0.000 1.108 294 K HN 0.370 nan 8.250 nan 0.000 0.433 295 P HA -0.006 nan 4.420 nan 0.000 0.277 295 P C -0.459 176.847 177.300 0.011 0.000 1.276 295 P CA -0.505 62.651 63.100 0.093 0.000 0.788 295 P CB 0.773 32.475 31.700 0.003 0.000 1.114 296 S N 0.049 115.735 115.700 -0.023 0.000 2.586 296 S HA 0.318 4.787 4.470 -0.002 0.000 0.274 296 S C -1.331 173.230 174.600 -0.064 0.000 1.281 296 S CA -1.461 56.705 58.200 -0.058 0.000 1.035 296 S CB -0.010 63.137 63.200 -0.088 0.000 0.962 296 S HN 0.318 nan 8.310 nan 0.000 0.512 297 P HA 0.133 nan 4.420 nan 0.000 0.241 297 P C -0.327 176.930 177.300 -0.072 0.000 1.191 297 P CA 0.464 63.526 63.100 -0.062 0.000 0.771 297 P CB 0.156 31.823 31.700 -0.056 0.000 0.929 298 M N 1.181 120.728 119.600 -0.087 0.000 2.006 298 M HA 0.258 4.737 4.480 -0.002 0.000 0.314 298 M C -0.190 176.033 176.300 -0.127 0.000 0.926 298 M CA 0.055 55.293 55.300 -0.103 0.000 0.906 298 M CB 1.711 34.248 32.600 -0.105 0.000 1.422 298 M HN -0.120 nan 8.290 nan 0.000 0.397 299 T N 0.732 115.206 114.554 -0.133 0.000 2.883 299 T HA 0.796 5.145 4.350 -0.002 0.000 0.296 299 T C -2.887 171.690 174.700 -0.204 0.000 1.117 299 T CA -1.695 60.310 62.100 -0.159 0.000 1.006 299 T CB 1.539 70.328 68.868 -0.132 0.000 1.191 299 T HN 0.252 nan 8.240 nan 0.000 0.508 300 P HA 0.237 nan 4.420 nan 0.000 0.267 300 P C 0.281 177.276 177.300 -0.509 0.000 1.209 300 P CA -0.422 62.390 63.100 -0.480 0.000 0.763 300 P CB 0.288 31.630 31.700 -0.597 0.000 0.816 301 N N 2.286 120.710 118.700 -0.459 0.000 2.413 301 N HA -0.078 4.661 4.740 -0.002 0.000 0.207 301 N C -0.455 174.972 175.510 -0.139 0.000 1.206 301 N CA -0.147 52.768 53.050 -0.226 0.000 0.832 301 N CB -0.930 37.486 38.487 -0.117 0.000 1.037 301 N HN 0.445 nan 8.380 nan 0.000 0.467 302 Y N 0.965 121.244 120.300 -0.034 0.000 2.610 302 Y HA 0.012 4.559 4.550 -0.004 0.000 0.332 302 Y C 1.279 177.040 175.900 -0.231 0.000 1.201 302 Y CA -0.486 57.531 58.100 -0.139 0.000 1.465 302 Y CB 0.629 38.981 38.460 -0.180 0.000 1.283 302 Y HN 0.205 nan 8.280 nan 0.000 0.563 303 K N -1.150 119.169 120.400 -0.135 0.000 2.588 303 K HA 0.134 4.453 4.320 -0.002 0.000 0.216 303 K C -0.862 175.611 176.600 -0.211 0.000 1.382 303 K CA -0.029 56.172 56.287 -0.143 0.000 1.008 303 K CB 0.157 32.700 32.500 0.071 0.000 1.138 303 K HN 0.303 nan 8.250 nan 0.000 0.619 304 D N 2.180 122.433 120.400 -0.245 0.000 2.608 304 D HA 0.076 4.714 4.640 -0.002 0.000 0.224 304 D C -0.712 175.468 176.300 -0.199 0.000 1.123 304 D CA -0.043 53.866 54.000 -0.152 0.000 1.030 304 D CB -0.424 40.322 40.800 -0.089 0.000 1.093 304 D HN 0.184 nan 8.370 nan 0.000 0.497 305 Y N 0.337 120.655 120.300 0.029 0.000 2.326 305 Y HA 0.222 4.772 4.550 0.001 0.000 0.333 305 Y C 0.529 176.360 175.900 -0.114 0.000 1.240 305 Y CA -0.873 57.234 58.100 0.012 0.000 1.365 305 Y CB 0.906 39.405 38.460 0.065 0.000 1.289 305 Y HN 0.111 nan 8.280 nan 0.000 0.548 306 L N 4.475 125.739 121.223 0.068 0.000 2.305 306 L HA 0.534 4.873 4.340 -0.002 0.000 0.284 306 L C -1.101 175.601 176.870 -0.280 0.000 1.013 306 L CA -0.544 54.182 54.840 -0.190 0.000 0.819 306 L CB 0.600 42.511 42.059 -0.247 0.000 1.227 306 L HN 0.451 nan 8.230 nan 0.000 0.417 307 I N 5.245 125.501 120.570 -0.523 0.000 2.378 307 I HA 0.378 4.547 4.170 -0.002 0.000 0.291 307 I C -0.883 174.893 176.117 -0.568 0.000 0.992 307 I CA -0.412 60.597 61.300 -0.484 0.000 1.154 307 I CB 1.230 38.790 38.000 -0.735 0.000 1.315 307 I HN 0.411 nan 8.210 nan 0.000 0.448 308 F N 3.721 123.606 119.950 -0.108 0.000 2.507 308 F HA 0.516 5.042 4.527 -0.002 0.000 0.327 308 F C 0.370 176.168 175.800 -0.002 0.000 1.068 308 F CA -0.614 57.351 58.000 -0.058 0.000 0.965 308 F CB 1.424 40.401 39.000 -0.038 0.000 1.192 308 F HN 0.375 nan 8.300 nan 0.000 0.476 309 E N 0.151 120.453 120.200 0.170 0.000 2.277 309 E HA 0.747 5.095 4.350 -0.002 0.000 0.266 309 E C -0.627 176.049 176.600 0.126 0.000 0.901 309 E CA -1.114 55.359 56.400 0.121 0.000 0.782 309 E CB 2.565 32.296 29.700 0.051 0.000 1.228 309 E HN 0.788 nan 8.360 nan 0.000 0.424 310 G N 1.040 109.912 108.800 0.120 0.000 2.690 310 G HA2 0.650 4.609 3.960 -0.002 0.000 0.293 310 G HA3 0.650 4.609 3.960 -0.002 0.000 0.293 310 G C -1.043 173.909 174.900 0.086 0.000 1.399 310 G CA -0.717 44.442 45.100 0.098 0.000 0.890 310 G HN 0.522 nan 8.290 nan 0.000 0.485 311 I N -2.270 118.340 120.570 0.066 0.000 3.002 311 I HA 0.629 4.798 4.170 -0.002 0.000 0.310 311 I C 0.205 176.353 176.117 0.052 0.000 1.087 311 I CA -1.085 60.248 61.300 0.056 0.000 1.017 311 I CB 2.376 40.406 38.000 0.051 0.000 1.226 311 I HN 0.263 nan 8.210 nan 0.000 0.443 312 S N 2.203 117.933 115.700 0.050 0.000 3.305 312 S HA 0.242 4.711 4.470 -0.002 0.000 0.248 312 S C -0.059 174.610 174.600 0.114 0.000 1.288 312 S CA -0.268 57.965 58.200 0.056 0.000 1.249 312 S CB -1.169 62.070 63.200 0.064 0.000 1.116 312 S HN 0.358 nan 8.310 nan 0.000 0.465 313 V N 2.741 122.712 119.914 0.095 0.000 2.483 313 V HA 0.270 4.389 4.120 -0.002 0.000 0.297 313 V C -0.050 176.098 176.094 0.091 0.000 1.027 313 V CA -1.267 61.111 62.300 0.130 0.000 0.855 313 V CB 1.834 33.712 31.823 0.091 0.000 0.995 313 V HN 0.520 nan 8.190 nan 0.000 0.424 314 D N 2.764 123.241 120.400 0.129 0.000 2.447 314 D HA 0.185 4.823 4.640 -0.002 0.000 0.265 314 D C 0.880 177.213 176.300 0.054 0.000 1.250 314 D CA -0.480 53.557 54.000 0.061 0.000 1.046 314 D CB 0.871 41.720 40.800 0.082 0.000 1.095 314 D HN 0.429 nan 8.370 nan 0.000 0.555 315 E N -1.067 119.157 120.200 0.039 0.000 2.204 315 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 315 E C 1.346 177.965 176.600 0.032 0.000 0.990 315 E CA 1.014 57.439 56.400 0.041 0.000 0.821 315 E CB -0.047 29.690 29.700 0.061 0.000 0.750 315 E HN 0.283 nan 8.360 nan 0.000 0.477 316 K N -0.859 119.562 120.400 0.036 0.000 2.426 316 K HA 0.141 4.459 4.320 -0.002 0.000 0.193 316 K C 1.090 177.710 176.600 0.033 0.000 1.028 316 K CA 0.779 57.083 56.287 0.027 0.000 1.047 316 K CB 0.701 33.215 32.500 0.024 0.000 0.821 316 K HN 0.276 nan 8.250 nan 0.000 0.513 317 G N 2.010 110.838 108.800 0.048 0.000 2.141 317 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.231 317 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.231 317 G C -0.217 174.714 174.900 0.053 0.000 0.984 317 G CA -0.208 44.920 45.100 0.047 0.000 0.660 317 G HN 0.103 nan 8.290 nan 0.000 0.525 318 K N 0.166 120.608 120.400 0.070 0.000 2.172 318 K HA 0.478 4.796 4.320 -0.002 0.000 0.276 318 K C 0.171 176.818 176.600 0.078 0.000 1.013 318 K CA -0.720 55.591 56.287 0.041 0.000 0.913 318 K CB 1.645 34.147 32.500 0.004 0.000 1.055 318 K HN 0.299 nan 8.250 nan 0.000 0.461 319 Q N 3.228 123.033 119.800 0.009 0.000 2.294 319 Q HA 0.106 4.445 4.340 -0.002 0.000 0.257 319 Q C -0.624 175.365 176.000 -0.017 0.000 0.955 319 Q CA 0.210 56.044 55.803 0.053 0.000 0.936 319 Q CB 0.390 29.152 28.738 0.040 0.000 1.188 319 Q HN 0.454 nan 8.270 nan 0.000 0.420 320 H N 2.417 121.531 119.070 0.074 0.000 2.585 320 H HA 0.243 4.797 4.556 -0.003 0.000 0.338 320 H C -1.247 174.177 175.328 0.160 0.000 1.295 320 H CA -0.628 55.480 56.048 0.101 0.000 1.356 320 H CB 1.034 30.842 29.762 0.076 0.000 1.736 320 H HN 0.647 nan 8.280 nan 0.000 0.629 321 Y N 0.881 121.274 120.300 0.156 0.000 2.328 321 Y HA 0.183 4.734 4.550 0.002 0.000 0.333 321 Y C 0.118 176.069 175.900 0.085 0.000 0.958 321 Y CA -0.817 57.337 58.100 0.090 0.000 1.167 321 Y CB 0.082 38.575 38.460 0.055 0.000 1.151 321 Y HN 0.604 nan 8.280 nan 0.000 0.470 322 L N 5.268 126.216 121.223 -0.458 0.000 3.954 322 L HA -0.282 4.056 4.340 -0.002 0.000 0.462 322 L C -0.578 176.185 176.870 -0.177 0.000 1.195 322 L CA 0.957 55.551 54.840 -0.411 0.000 0.739 322 L CB -0.572 41.065 42.059 -0.702 0.000 1.599 322 L HN 0.715 nan 8.230 nan 0.000 0.838 323 D N -0.076 120.290 120.400 -0.057 0.000 2.467 323 D HA 0.292 4.931 4.640 -0.002 0.000 0.220 323 D C 1.089 177.384 176.300 -0.008 0.000 1.103 323 D CA -0.292 53.700 54.000 -0.012 0.000 0.886 323 D CB 1.476 42.283 40.800 0.012 0.000 1.025 323 D HN 0.017 nan 8.370 nan 0.000 0.514 324 V N 3.287 123.198 119.914 -0.006 0.000 2.407 324 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 324 V C 2.421 178.564 176.094 0.082 0.000 1.055 324 V CA 1.734 64.044 62.300 0.018 0.000 1.049 324 V CB -0.605 31.204 31.823 -0.023 0.000 0.662 324 V HN 0.551 nan 8.190 nan 0.000 0.455 325 T N 0.246 114.851 114.554 0.085 0.000 2.652 325 T HA -0.190 4.158 4.350 -0.002 0.000 0.267 325 T C 1.957 176.778 174.700 0.201 0.000 1.039 325 T CA 1.838 64.054 62.100 0.194 0.000 1.153 325 T CB -0.326 68.637 68.868 0.159 0.000 0.863 325 T HN 0.304 nan 8.240 nan 0.000 0.428 326 V N 1.567 121.493 119.914 0.020 0.000 2.427 326 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 326 V C 2.856 178.959 176.094 0.016 0.000 1.051 326 V CA 1.532 63.786 62.300 -0.078 0.000 1.048 326 V CB -1.186 30.456 31.823 -0.301 0.000 0.666 326 V HN 0.538 nan 8.190 nan 0.000 0.456 327 A N -0.915 121.945 122.820 0.067 0.000 1.902 327 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 327 A C 2.179 179.884 177.584 0.201 0.000 1.181 327 A CA 1.939 54.040 52.037 0.107 0.000 0.623 327 A CB -0.758 18.299 19.000 0.095 0.000 0.818 327 A HN 0.571 nan 8.150 nan 0.000 0.443 328 Y N 0.355 120.729 120.300 0.122 0.000 2.224 328 Y HA -0.165 4.382 4.550 -0.004 0.000 0.289 328 Y C 2.496 178.556 175.900 0.266 0.000 1.146 328 Y CA 1.744 59.954 58.100 0.184 0.000 1.182 328 Y CB -0.462 38.099 38.460 0.168 0.000 0.983 328 Y HN 0.350 nan 8.280 nan 0.000 0.524 329 R N -0.279 120.379 120.500 0.263 0.000 2.083 329 R HA -0.202 4.137 4.340 -0.002 0.000 0.237 329 R C 2.190 178.425 176.300 -0.108 0.000 1.137 329 R CA 1.817 57.873 56.100 -0.074 0.000 0.951 329 R CB -0.076 29.989 30.300 -0.393 0.000 0.851 329 R HN 0.312 nan 8.270 nan 0.000 0.434 330 Q N 0.005 119.780 119.800 -0.041 0.000 2.096 330 Q HA -0.154 4.185 4.340 -0.002 0.000 0.204 330 Q C 2.067 178.056 176.000 -0.018 0.000 0.982 330 Q CA 1.838 57.624 55.803 -0.028 0.000 0.850 330 Q CB -0.493 28.255 28.738 0.017 0.000 0.901 330 Q HN 0.455 nan 8.270 nan 0.000 0.422 331 A N 0.370 123.198 122.820 0.013 0.000 1.902 331 A HA -0.169 4.149 4.320 -0.002 0.000 0.217 331 A C 2.581 180.108 177.584 -0.095 0.000 1.181 331 A CA 1.464 53.523 52.037 0.037 0.000 0.623 331 A CB -0.941 18.140 19.000 0.135 0.000 0.818 331 A HN 0.471 nan 8.150 nan 0.000 0.443 332 C N -0.729 118.440 119.300 -0.220 0.000 2.432 332 C HA -0.053 4.405 4.460 -0.002 0.000 0.277 332 C C 2.634 177.490 174.990 -0.224 0.000 1.249 332 C CA 0.987 59.850 59.018 -0.259 0.000 1.725 332 C CB -1.574 26.010 27.740 -0.260 0.000 2.028 332 C HN 0.627 nan 8.230 nan 0.000 0.477 333 L N 1.240 122.336 121.223 -0.211 0.000 2.042 333 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 333 L C 2.420 179.210 176.870 -0.133 0.000 1.076 333 L CA 1.392 56.108 54.840 -0.207 0.000 0.749 333 L CB -0.808 41.106 42.059 -0.241 0.000 0.893 333 L HN 0.419 nan 8.230 nan 0.000 0.432 334 N N 0.321 118.966 118.700 -0.093 0.000 2.104 334 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 334 N C 1.869 177.246 175.510 -0.222 0.000 1.024 334 N CA 1.698 54.734 53.050 -0.024 0.000 0.853 334 N CB -0.318 38.244 38.487 0.125 0.000 1.008 334 N HN 0.357 nan 8.380 nan 0.000 0.424 335 A N 1.056 123.509 122.820 -0.611 0.000 1.898 335 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 335 A C 2.383 179.729 177.584 -0.397 0.000 1.181 335 A CA 0.804 52.148 52.037 -1.154 0.000 0.620 335 A CB -0.585 17.810 19.000 -1.008 0.000 0.819 335 A HN 0.206 nan 8.150 nan 0.000 0.442 336 I N -0.451 120.000 120.570 -0.200 0.000 2.179 336 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 336 I C 2.497 178.648 176.117 0.057 0.000 1.088 336 I CA 1.268 62.549 61.300 -0.032 0.000 1.357 336 I CB -0.316 37.674 38.000 -0.016 0.000 1.051 336 I HN 0.265 nan 8.210 nan 0.000 0.409 337 E N 0.189 120.413 120.200 0.040 0.000 2.097 337 E HA -0.286 4.062 4.350 -0.002 0.000 0.196 337 E C 1.980 178.673 176.600 0.154 0.000 1.000 337 E CA 1.576 58.030 56.400 0.090 0.000 0.804 337 E CB -0.589 29.157 29.700 0.077 0.000 0.740 337 E HN 0.552 nan 8.360 nan 0.000 0.454 338 Y N 0.996 121.339 120.300 0.072 0.000 2.145 338 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 338 Y C 2.354 178.428 175.900 0.290 0.000 1.145 338 Y CA 1.534 59.754 58.100 0.200 0.000 1.148 338 Y CB -0.281 38.360 38.460 0.303 0.000 0.981 338 Y HN -0.039 nan 8.280 nan 0.000 0.507 339 L N -0.010 121.455 121.223 0.404 0.000 2.083 339 L HA -0.264 4.075 4.340 -0.002 0.000 0.209 339 L C 2.341 179.487 176.870 0.460 0.000 1.083 339 L CA 1.653 56.757 54.840 0.439 0.000 0.752 339 L CB -0.478 41.744 42.059 0.272 0.000 0.899 339 L HN 0.149 nan 8.230 nan 0.000 0.433 340 K N -0.201 120.376 120.400 0.294 0.000 2.152 340 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 340 K C 1.916 178.588 176.600 0.121 0.000 1.048 340 K CA 0.961 57.381 56.287 0.222 0.000 0.933 340 K CB 0.031 32.626 32.500 0.158 0.000 0.721 340 K HN 0.099 nan 8.250 nan 0.000 0.447 341 K N -0.191 120.230 120.400 0.036 0.000 2.442 341 K HA -0.077 4.242 4.320 -0.002 0.000 0.198 341 K C 1.276 177.687 176.600 -0.316 0.000 1.042 341 K CA 1.087 57.266 56.287 -0.181 0.000 0.958 341 K CB -0.004 32.284 32.500 -0.353 0.000 0.766 341 K HN 0.190 nan 8.250 nan 0.000 0.474 342 F N -0.477 119.478 119.950 0.008 0.000 2.749 342 F HA 0.176 4.701 4.527 -0.003 0.000 0.300 342 F C 1.450 177.186 175.800 -0.107 0.000 1.103 342 F CA 0.465 58.469 58.000 0.006 0.000 1.342 342 F CB 0.795 39.910 39.000 0.191 0.000 1.098 342 F HN 0.195 nan 8.300 nan 0.000 0.586 343 G N -1.078 107.755 108.800 0.055 0.000 2.192 343 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.193 343 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.193 343 G C -0.044 174.828 174.900 -0.046 0.000 0.999 343 G CA -0.759 44.308 45.100 -0.055 0.000 0.659 343 G HN 0.218 nan 8.290 nan 0.000 0.503 344 Y N 2.540 122.954 120.300 0.190 0.000 2.411 344 Y HA 0.422 4.971 4.550 -0.002 0.000 0.333 344 Y C 1.555 177.559 175.900 0.173 0.000 1.186 344 Y CA 0.489 58.709 58.100 0.201 0.000 1.381 344 Y CB 0.893 39.507 38.460 0.257 0.000 1.273 344 Y HN 0.357 nan 8.280 nan 0.000 0.546 345 S N 1.083 116.985 115.700 0.336 0.000 2.608 345 S HA 0.185 4.654 4.470 -0.002 0.000 0.261 345 S C 1.422 176.214 174.600 0.321 0.000 1.314 345 S CA -0.376 57.992 58.200 0.281 0.000 0.992 345 S CB 1.082 64.433 63.200 0.253 0.000 0.935 345 S HN 0.926 nan 8.310 nan 0.000 0.564 346 G N 0.295 109.301 108.800 0.344 0.000 2.422 346 G HA2 0.104 4.062 3.960 -0.002 0.000 0.218 346 G HA3 0.104 4.062 3.960 -0.002 0.000 0.218 346 G C 1.496 176.561 174.900 0.274 0.000 1.140 346 G CA 0.617 45.969 45.100 0.420 0.000 0.775 346 G HN 1.081 nan 8.290 nan 0.000 0.545 347 A N 0.439 123.454 122.820 0.324 0.000 1.897 347 A HA -0.013 4.305 4.320 -0.002 0.000 0.215 347 A C 2.300 180.073 177.584 0.315 0.000 1.181 347 A CA 1.724 53.929 52.037 0.280 0.000 0.620 347 A CB -0.357 18.909 19.000 0.443 0.000 0.821 347 A HN 0.419 nan 8.150 nan 0.000 0.443 348 Q N -0.523 119.446 119.800 0.282 0.000 2.050 348 Q HA -0.135 4.203 4.340 -0.002 0.000 0.202 348 Q C 2.442 178.556 176.000 0.189 0.000 0.980 348 Q CA 1.489 57.452 55.803 0.266 0.000 0.840 348 Q CB -0.399 28.561 28.738 0.370 0.000 0.898 348 Q HN 0.680 nan 8.270 nan 0.000 0.424 349 A N 0.322 123.242 122.820 0.167 0.000 1.902 349 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 349 A C 1.938 179.581 177.584 0.098 0.000 1.181 349 A CA 1.387 53.480 52.037 0.094 0.000 0.623 349 A CB -0.838 18.235 19.000 0.122 0.000 0.818 349 A HN 0.494 nan 8.150 nan 0.000 0.443 350 Y N 0.896 121.107 120.300 -0.149 0.000 2.200 350 Y HA -0.123 4.425 4.550 -0.003 0.000 0.290 350 Y C 2.856 178.694 175.900 -0.104 0.000 1.137 350 Y CA 1.156 59.067 58.100 -0.314 0.000 1.163 350 Y CB -0.917 36.967 38.460 -0.960 0.000 0.988 350 Y HN 0.339 nan 8.280 nan 0.000 0.518 351 S N -0.391 115.389 115.700 0.134 0.000 2.368 351 S HA -0.151 4.318 4.470 -0.002 0.000 0.224 351 S C 2.110 176.834 174.600 0.205 0.000 1.029 351 S CA 1.184 59.523 58.200 0.231 0.000 0.988 351 S CB -0.700 62.715 63.200 0.358 0.000 0.838 351 S HN 0.383 nan 8.310 nan 0.000 0.462 352 L N 1.960 123.305 121.223 0.204 0.000 2.013 352 L HA -0.022 4.317 4.340 -0.002 0.000 0.212 352 L C 2.165 179.058 176.870 0.038 0.000 1.073 352 L CA 1.785 56.715 54.840 0.150 0.000 0.753 352 L CB -0.827 41.279 42.059 0.079 0.000 0.890 352 L HN 0.414 nan 8.230 nan 0.000 0.432 353 L N -1.508 119.738 121.223 0.039 0.000 2.275 353 L HA -0.078 4.260 4.340 -0.002 0.000 0.215 353 L C 2.302 179.166 176.870 -0.010 0.000 1.119 353 L CA 0.955 55.802 54.840 0.012 0.000 0.790 353 L CB -1.144 40.933 42.059 0.031 0.000 0.919 353 L HN 0.442 nan 8.230 nan 0.000 0.443 354 G N -0.644 108.143 108.800 -0.021 0.000 2.551 354 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 354 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 354 G C 1.586 176.415 174.900 -0.118 0.000 1.137 354 G CA 1.097 46.156 45.100 -0.069 0.000 0.798 354 G HN 0.448 nan 8.290 nan 0.000 0.536 355 T N -2.013 112.470 114.554 -0.119 0.000 3.085 355 T HA 0.546 4.895 4.350 -0.002 0.000 0.241 355 T C 1.450 176.007 174.700 -0.239 0.000 0.988 355 T CA 0.619 62.586 62.100 -0.221 0.000 1.117 355 T CB -0.068 68.581 68.868 -0.364 0.000 0.978 355 T HN 0.313 nan 8.240 nan 0.000 0.454 356 A N 3.661 126.266 122.820 -0.359 0.000 2.425 356 A HA 0.508 4.827 4.320 -0.002 0.000 0.242 356 A C -2.037 175.300 177.584 -0.412 0.000 1.077 356 A CA -1.385 50.167 52.037 -0.807 0.000 0.781 356 A CB -0.175 18.345 19.000 -0.799 0.000 1.020 356 A HN 0.378 nan 8.150 nan 0.000 0.494 357 P HA 0.164 nan 4.420 nan 0.000 0.218 357 P C 0.132 177.428 177.300 -0.007 0.000 1.793 357 P CA -0.075 62.954 63.100 -0.118 0.000 0.941 357 P CB -0.832 30.851 31.700 -0.029 0.000 1.919 358 V N -0.797 119.105 119.914 -0.020 0.000 2.963 358 V HA 0.160 4.279 4.120 -0.002 0.000 0.306 358 V C 0.127 176.224 176.094 0.005 0.000 1.077 358 V CA -0.085 62.261 62.300 0.077 0.000 1.124 358 V CB 0.237 32.108 31.823 0.080 0.000 0.987 358 V HN 0.145 nan 8.190 nan 0.000 0.487 359 Q N 2.656 122.434 119.800 -0.037 0.000 2.266 359 Q HA 0.659 4.998 4.340 -0.002 0.000 0.261 359 Q C 0.012 175.934 176.000 -0.131 0.000 0.985 359 Q CA 0.094 55.730 55.803 -0.279 0.000 0.873 359 Q CB 1.919 30.227 28.738 -0.717 0.000 1.306 359 Q HN 1.145 nan 8.270 nan 0.000 0.447 360 G N 1.981 110.633 108.800 -0.246 0.000 2.675 360 G HA2 0.457 4.415 3.960 -0.002 0.000 0.297 360 G HA3 0.457 4.415 3.960 -0.002 0.000 0.297 360 G C -0.862 173.799 174.900 -0.398 0.000 1.399 360 G CA -0.306 44.696 45.100 -0.164 0.000 0.981 360 G HN 0.463 nan 8.290 nan 0.000 0.519 361 H N 2.424 121.381 119.070 -0.189 0.000 2.492 361 H HA 0.271 4.826 4.556 -0.002 0.000 0.345 361 H C -0.072 175.198 175.328 -0.095 0.000 1.136 361 H CA -0.387 55.559 56.048 -0.169 0.000 1.202 361 H CB 2.698 32.425 29.762 -0.058 0.000 1.524 361 H HN 0.315 nan 8.280 nan 0.000 0.506 362 I N 2.763 123.311 120.570 -0.037 0.000 2.213 362 I HA -0.033 4.136 4.170 -0.002 0.000 0.295 362 I C 1.215 177.358 176.117 0.043 0.000 1.172 362 I CA 0.081 61.366 61.300 -0.024 0.000 1.443 362 I CB 0.146 38.096 38.000 -0.083 0.000 1.491 362 I HN 0.473 nan 8.210 nan 0.000 0.652 363 S N 3.077 118.831 115.700 0.091 0.000 2.368 363 S HA 0.018 4.487 4.470 -0.002 0.000 0.224 363 S C 1.065 175.690 174.600 0.042 0.000 1.029 363 S CA 0.925 59.179 58.200 0.090 0.000 0.988 363 S CB 0.093 63.357 63.200 0.106 0.000 0.838 363 S HN 0.757 nan 8.310 nan 0.000 0.462 364 G N -0.285 108.532 108.800 0.028 0.000 2.687 364 G HA2 0.543 4.502 3.960 -0.002 0.000 0.301 364 G HA3 0.543 4.502 3.960 -0.002 0.000 0.301 364 G C -1.165 173.729 174.900 -0.011 0.000 1.416 364 G CA -0.265 44.839 45.100 0.007 0.000 1.005 364 G HN 0.113 nan 8.290 nan 0.000 0.509 365 V N 3.131 123.030 119.914 -0.026 0.000 2.967 365 V HA 0.243 4.361 4.120 -0.002 0.000 0.364 365 V C 0.729 176.785 176.094 -0.063 0.000 1.373 365 V CA 0.588 62.858 62.300 -0.050 0.000 1.193 365 V CB 0.533 32.325 31.823 -0.051 0.000 1.236 365 V HN 1.075 nan 8.190 nan 0.000 0.582 366 V N -4.053 115.833 119.914 -0.046 0.000 3.332 366 V HA 0.462 4.581 4.120 -0.002 0.000 0.263 366 V C 0.563 176.644 176.094 -0.021 0.000 1.562 366 V CA 0.274 62.552 62.300 -0.035 0.000 1.040 366 V CB 0.334 32.148 31.823 -0.014 0.000 0.857 366 V HN 0.359 nan 8.190 nan 0.000 0.428 367 D N 4.319 124.709 120.400 -0.017 0.000 2.671 367 D HA 0.221 4.860 4.640 -0.002 0.000 0.228 367 D C 0.789 177.096 176.300 0.011 0.000 1.102 367 D CA 0.498 54.500 54.000 0.002 0.000 1.044 367 D CB 0.671 41.474 40.800 0.005 0.000 1.113 367 D HN 0.634 nan 8.370 nan 0.000 0.480 368 V N 0.564 120.494 119.914 0.027 0.000 2.726 368 V HA -0.019 4.100 4.120 -0.002 0.000 0.304 368 V C -1.005 175.145 176.094 0.092 0.000 1.115 368 V CA -0.702 61.645 62.300 0.078 0.000 1.264 368 V CB 0.286 32.222 31.823 0.190 0.000 0.867 368 V HN 0.205 nan 8.190 nan 0.000 0.498 369 P HA 0.163 nan 4.420 nan 0.000 0.257 369 P C -0.075 177.244 177.300 0.032 0.000 1.241 369 P CA 0.028 63.218 63.100 0.150 0.000 0.816 369 P CB 0.313 32.136 31.700 0.206 0.000 1.150 370 N N 1.047 119.760 118.700 0.022 0.000 2.426 370 N HA 0.376 5.114 4.740 -0.002 0.000 0.275 370 N C -0.014 175.483 175.510 -0.020 0.000 1.019 370 N CA -0.243 52.813 53.050 0.010 0.000 0.941 370 N CB 1.559 40.066 38.487 0.033 0.000 1.123 370 N HN 0.043 nan 8.380 nan 0.000 0.486 371 A N 1.135 123.936 122.820 -0.031 0.000 2.332 371 A HA 0.351 4.670 4.320 -0.002 0.000 0.258 371 A C 0.017 177.610 177.584 0.015 0.000 1.087 371 A CA -0.414 51.609 52.037 -0.023 0.000 0.802 371 A CB 0.421 19.402 19.000 -0.031 0.000 1.042 371 A HN 0.731 nan 8.150 nan 0.000 0.489 372 C N 1.731 121.046 119.300 0.025 0.000 2.340 372 C HA 0.771 5.230 4.460 -0.002 0.000 0.323 372 C C 0.278 175.316 174.990 0.080 0.000 1.260 372 C CA 0.130 59.179 59.018 0.051 0.000 1.464 372 C CB -0.435 27.330 27.740 0.041 0.000 2.156 372 C HN 1.165 nan 8.230 nan 0.000 0.476 373 A N 4.618 127.512 122.820 0.123 0.000 2.342 373 A HA 0.902 5.221 4.320 -0.002 0.000 0.323 373 A C 0.025 177.760 177.584 0.252 0.000 1.125 373 A CA -0.257 51.891 52.037 0.185 0.000 0.785 373 A CB 1.185 20.329 19.000 0.239 0.000 1.221 373 A HN 1.050 nan 8.150 nan 0.000 0.463 374 T N 0.291 115.039 114.554 0.323 0.000 2.885 374 T HA 0.663 5.012 4.350 -0.002 0.000 0.285 374 T C -0.690 174.353 174.700 0.572 0.000 1.019 374 T CA -0.762 61.573 62.100 0.391 0.000 1.010 374 T CB 1.447 70.546 68.868 0.384 0.000 1.022 374 T HN 0.693 nan 8.240 nan 0.000 0.466 375 L N 3.057 124.598 121.223 0.530 0.000 2.343 375 L HA 0.532 4.871 4.340 -0.002 0.000 0.278 375 L C -1.973 175.243 176.870 0.577 0.000 0.996 375 L CA -0.598 54.555 54.840 0.522 0.000 0.831 375 L CB 0.990 43.201 42.059 0.253 0.000 1.232 375 L HN 0.848 nan 8.230 nan 0.000 0.413 376 W N 6.289 127.655 121.300 0.110 0.000 2.291 376 W HA 0.427 5.079 4.660 -0.013 0.000 0.312 376 W C -0.323 176.312 176.519 0.194 0.000 1.061 376 W CA -1.031 56.326 57.345 0.021 0.000 1.296 376 W CB 0.981 30.180 29.460 -0.435 0.000 1.223 376 W HN 0.285 nan 8.180 nan 0.000 0.421 377 L N 7.807 129.337 121.223 0.512 0.000 2.257 377 L HA 0.552 4.891 4.340 -0.002 0.000 0.290 377 L C -2.104 175.037 176.870 0.452 0.000 1.044 377 L CA -2.453 52.645 54.840 0.430 0.000 0.810 377 L CB 0.774 43.059 42.059 0.377 0.000 1.193 377 L HN 0.076 nan 8.230 nan 0.000 0.425 378 P HA 0.128 nan 4.420 nan 0.000 0.282 378 P C 0.357 177.626 177.300 -0.052 0.000 1.274 378 P CA -0.257 62.806 63.100 -0.061 0.000 0.770 378 P CB 0.663 32.258 31.700 -0.174 0.000 0.867 379 T N -0.256 114.271 114.554 -0.044 0.000 3.118 379 T HA -0.047 4.301 4.350 -0.002 0.000 0.260 379 T C 1.119 175.817 174.700 -0.004 0.000 1.139 379 T CA 0.765 62.900 62.100 0.058 0.000 1.085 379 T CB -0.505 68.345 68.868 -0.030 0.000 0.934 379 T HN 0.194 nan 8.240 nan 0.000 0.518 380 E N 1.521 121.605 120.200 -0.195 0.000 2.274 380 E HA 0.085 4.434 4.350 -0.002 0.000 0.194 380 E C 1.966 178.384 176.600 -0.303 0.000 0.996 380 E CA 0.833 57.091 56.400 -0.236 0.000 0.840 380 E CB -0.548 28.978 29.700 -0.290 0.000 0.772 380 E HN 0.875 nan 8.360 nan 0.000 0.491 381 I N -2.041 118.262 120.570 -0.445 0.000 3.176 381 I HA 0.034 4.203 4.170 -0.002 0.000 0.275 381 I C -0.171 175.675 176.117 -0.451 0.000 1.298 381 I CA 0.302 61.331 61.300 -0.453 0.000 1.445 381 I CB -0.013 37.644 38.000 -0.573 0.000 1.075 381 I HN -0.216 nan 8.210 nan 0.000 0.482 382 F N 2.595 122.429 119.950 -0.193 0.000 2.422 382 F HA 0.267 4.792 4.527 -0.003 0.000 0.333 382 F C 0.817 176.496 175.800 -0.202 0.000 1.095 382 F CA -1.124 56.708 58.000 -0.280 0.000 1.038 382 F CB 0.918 39.486 39.000 -0.721 0.000 1.156 382 F HN 0.022 nan 8.300 nan 0.000 0.483 383 D N 0.913 121.411 120.400 0.164 0.000 2.352 383 D HA 0.098 4.737 4.640 -0.002 0.000 0.236 383 D C -0.525 175.968 176.300 0.322 0.000 1.148 383 D CA 0.098 54.221 54.000 0.205 0.000 0.844 383 D CB -0.787 40.131 40.800 0.197 0.000 0.933 383 D HN 0.257 nan 8.370 nan 0.000 0.507 384 F N -2.522 117.518 119.950 0.150 0.000 2.662 384 F HA 0.485 5.011 4.527 -0.001 0.000 0.312 384 F C -0.862 174.969 175.800 0.053 0.000 1.113 384 F CA -1.797 56.258 58.000 0.092 0.000 0.951 384 F CB 0.985 40.038 39.000 0.088 0.000 1.344 384 F HN -0.326 nan 8.300 nan 0.000 0.462 385 D N 2.098 122.577 120.400 0.132 0.000 2.325 385 D HA 0.236 4.875 4.640 -0.002 0.000 0.251 385 D C 0.597 176.865 176.300 -0.054 0.000 1.196 385 D CA -0.248 53.754 54.000 0.003 0.000 0.866 385 D CB 0.965 41.811 40.800 0.077 0.000 1.101 385 D HN 0.677 nan 8.370 nan 0.000 0.476 386 I N 0.383 120.760 120.570 -0.321 0.000 3.861 386 I HA 0.274 4.443 4.170 -0.002 0.000 0.329 386 I C 0.259 176.346 176.117 -0.051 0.000 1.321 386 I CA -0.708 60.269 61.300 -0.539 0.000 1.126 386 I CB -0.187 37.210 38.000 -1.004 0.000 1.018 386 I HN -0.004 nan 8.210 nan 0.000 0.407 387 N N 3.336 122.062 118.700 0.044 0.000 2.482 387 N HA 0.282 5.021 4.740 -0.002 0.000 0.260 387 N C -2.267 173.386 175.510 0.238 0.000 1.236 387 N CA -0.967 52.154 53.050 0.118 0.000 0.938 387 N CB 0.352 38.865 38.487 0.044 0.000 1.128 387 N HN 0.062 nan 8.380 nan 0.000 0.448 388 P HA 0.120 nan 4.420 nan 0.000 0.271 388 P C -0.172 177.205 177.300 0.128 0.000 1.216 388 P CA -0.059 63.172 63.100 0.218 0.000 0.776 388 P CB 0.603 32.414 31.700 0.185 0.000 0.881 389 T N -1.907 112.711 114.554 0.107 0.000 2.864 389 T HA 0.631 4.980 4.350 -0.002 0.000 0.289 389 T C 1.038 175.765 174.700 0.044 0.000 1.082 389 T CA -0.322 61.819 62.100 0.069 0.000 1.009 389 T CB 1.338 70.249 68.868 0.072 0.000 1.234 389 T HN 0.140 nan 8.240 nan 0.000 0.526 390 A N 0.560 123.398 122.820 0.031 0.000 1.972 390 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 390 A C 2.068 179.658 177.584 0.010 0.000 1.169 390 A CA 1.553 53.601 52.037 0.018 0.000 0.635 390 A CB -0.767 18.242 19.000 0.014 0.000 0.810 390 A HN 0.914 nan 8.150 nan 0.000 0.446 391 E N -0.972 119.234 120.200 0.010 0.000 2.400 391 E HA 0.366 4.715 4.350 -0.002 0.000 0.195 391 E C 0.955 177.543 176.600 -0.021 0.000 1.012 391 E CA 0.629 57.027 56.400 -0.003 0.000 0.875 391 E CB -0.308 29.392 29.700 0.000 0.000 0.859 391 E HN 0.949 nan 8.360 nan 0.000 0.498 392 G N 2.674 111.460 108.800 -0.023 0.000 2.555 392 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.686 392 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.686 392 G C -2.875 171.958 174.900 -0.111 0.000 1.275 392 G CA -0.607 44.450 45.100 -0.072 0.000 0.871 392 G HN 0.081 nan 8.290 nan 0.000 0.603 393 P HA 0.293 nan 4.420 nan 0.000 0.281 393 P C -0.427 176.699 177.300 -0.289 0.000 1.252 393 P CA -0.142 62.693 63.100 -0.441 0.000 0.778 393 P CB 1.143 32.159 31.700 -1.141 0.000 0.895 394 Q N 2.007 121.738 119.800 -0.115 0.000 2.286 394 Q HA 0.045 4.384 4.340 -0.002 0.000 0.267 394 Q C 0.426 176.360 176.000 -0.110 0.000 1.028 394 Q CA 0.173 55.931 55.803 -0.075 0.000 0.901 394 Q CB 0.799 29.538 28.738 0.003 0.000 1.183 394 Q HN 0.362 nan 8.270 nan 0.000 0.392 395 K N 5.182 125.495 120.400 -0.145 0.000 2.715 395 K HA 0.031 4.350 4.320 -0.002 0.000 0.248 395 K C 1.132 177.641 176.600 -0.152 0.000 1.276 395 K CA -0.227 55.971 56.287 -0.148 0.000 1.209 395 K CB -0.096 32.323 32.500 -0.135 0.000 1.509 395 K HN 0.612 nan 8.250 nan 0.000 0.261 396 I N 1.040 121.492 120.570 -0.196 0.000 2.185 396 I HA -0.276 3.893 4.170 -0.002 0.000 0.246 396 I C 1.034 176.945 176.117 -0.344 0.000 1.088 396 I CA 1.082 62.167 61.300 -0.358 0.000 1.347 396 I CB -0.590 36.910 38.000 -0.833 0.000 1.041 396 I HN 0.379 nan 8.210 nan 0.000 0.415 397 I N 2.977 123.326 120.570 -0.369 0.000 2.389 397 I HA 0.038 4.207 4.170 -0.002 0.000 0.295 397 I C 0.881 176.881 176.117 -0.194 0.000 1.117 397 I CA 0.461 61.553 61.300 -0.346 0.000 1.317 397 I CB -0.621 37.014 38.000 -0.609 0.000 1.431 397 I HN 0.106 nan 8.210 nan 0.000 0.521 398 T N 3.698 118.167 114.554 -0.141 0.000 2.891 398 T HA 0.690 5.039 4.350 -0.002 0.000 0.294 398 T C 1.233 175.902 174.700 -0.052 0.000 1.065 398 T CA 0.282 62.331 62.100 -0.085 0.000 0.936 398 T CB 1.594 70.418 68.868 -0.074 0.000 1.415 398 T HN 0.818 nan 8.240 nan 0.000 0.572 399 G N -0.639 108.142 108.800 -0.032 0.000 2.784 399 G HA2 0.124 4.082 3.960 -0.002 0.000 0.204 399 G HA3 0.124 4.082 3.960 -0.002 0.000 0.204 399 G C 1.015 175.914 174.900 -0.002 0.000 1.300 399 G CA 0.410 45.501 45.100 -0.016 0.000 0.863 399 G HN 2.033 nan 8.290 nan 0.000 0.541 400 G N -1.070 107.735 108.800 0.008 0.000 2.194 400 G HA2 0.016 3.975 3.960 -0.002 0.000 0.236 400 G HA3 0.016 3.975 3.960 -0.002 0.000 0.236 400 G C 0.683 175.604 174.900 0.036 0.000 0.987 400 G CA 0.774 45.886 45.100 0.021 0.000 0.635 400 G HN 1.756 nan 8.290 nan 0.000 0.520 401 V N 1.507 121.444 119.914 0.038 0.000 2.694 401 V HA 0.469 4.588 4.120 -0.002 0.000 0.306 401 V C 0.485 176.633 176.094 0.090 0.000 1.054 401 V CA 1.170 63.508 62.300 0.062 0.000 1.161 401 V CB 1.497 33.351 31.823 0.053 0.000 0.916 401 V HN 0.489 nan 8.190 nan 0.000 0.490 402 D N 2.557 123.019 120.400 0.104 0.000 2.692 402 D HA 0.369 5.008 4.640 -0.002 0.000 0.303 402 D C -1.142 175.188 176.300 0.051 0.000 1.278 402 D CA -0.689 53.373 54.000 0.104 0.000 0.852 402 D CB 1.661 42.518 40.800 0.094 0.000 1.375 402 D HN 0.216 nan 8.370 nan 0.000 0.453 403 L N 2.240 123.457 121.223 -0.009 0.000 2.416 403 L HA 0.323 4.662 4.340 -0.002 0.000 0.272 403 L C -1.831 174.926 176.870 -0.188 0.000 1.161 403 L CA -0.832 53.881 54.840 -0.211 0.000 0.845 403 L CB 0.205 42.149 42.059 -0.192 0.000 1.119 403 L HN 0.217 nan 8.230 nan 0.000 0.464 404 P HA 0.049 nan 4.420 nan 0.000 0.264 404 P C -0.723 176.504 177.300 -0.121 0.000 1.179 404 P CA 0.382 63.380 63.100 -0.171 0.000 0.763 404 P CB 0.455 32.031 31.700 -0.206 0.000 0.806 405 I N 1.217 121.760 120.570 -0.044 0.000 2.582 405 I HA 0.636 4.805 4.170 -0.002 0.000 0.292 405 I C -1.229 174.899 176.117 0.018 0.000 1.066 405 I CA -0.947 60.356 61.300 0.005 0.000 1.053 405 I CB 1.827 39.866 38.000 0.065 0.000 1.241 405 I HN 0.307 nan 8.210 nan 0.000 0.421 406 A N 7.046 129.887 122.820 0.034 0.000 2.304 406 A HA 0.590 4.909 4.320 -0.002 0.000 0.314 406 A C -0.640 176.980 177.584 0.060 0.000 1.187 406 A CA -0.640 51.420 52.037 0.038 0.000 0.810 406 A CB 1.094 20.112 19.000 0.030 0.000 1.183 406 A HN 0.661 nan 8.150 nan 0.000 0.487 407 Q N 1.283 121.114 119.800 0.051 0.000 2.428 407 Q HA 0.044 4.383 4.340 -0.002 0.000 0.276 407 Q C -0.311 175.723 176.000 0.056 0.000 1.059 407 Q CA 0.297 56.133 55.803 0.055 0.000 0.923 407 Q CB 0.550 29.313 28.738 0.042 0.000 1.283 407 Q HN 0.700 nan 8.270 nan 0.000 0.447 408 D N 0.861 121.297 120.400 0.060 0.000 2.368 408 D HA 0.045 4.684 4.640 -0.002 0.000 0.240 408 D C 0.278 176.604 176.300 0.042 0.000 1.169 408 D CA 0.073 54.108 54.000 0.058 0.000 0.906 408 D CB 0.784 41.621 40.800 0.062 0.000 1.187 408 D HN 0.201 nan 8.370 nan 0.000 0.435 409 K N 0.000 120.423 120.400 0.039 0.000 2.780 409 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 409 K CA 0.000 56.304 56.287 0.028 0.000 0.838 409 K CB 0.000 32.514 32.500 0.023 0.000 1.064 409 K HN 0.000 nan 8.250 nan 0.000 0.543