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 2fen_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSGGG XXXXXXHKQN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 2 S CB 0.000 63.105 63.200 -0.158 0.000 0.593 3 L N 1.114 122.319 121.223 -0.030 0.000 2.005 3 L HA 0.137 4.477 4.340 -0.000 0.000 0.207 3 L C 1.678 178.516 176.870 -0.054 0.000 1.072 3 L CA 1.346 56.171 54.840 -0.025 0.000 0.744 3 L CB -0.567 41.484 42.059 -0.014 0.000 0.895 3 L HN 0.770 nan 8.230 nan 0.000 0.433 4 S N -0.578 115.089 115.700 -0.055 0.000 2.489 4 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 4 S C -1.582 172.914 174.600 -0.172 0.000 1.230 4 S CA -1.486 56.629 58.200 -0.142 0.000 1.053 4 S CB 1.307 64.496 63.200 -0.018 0.000 0.955 4 S HN -0.113 nan 8.310 nan 0.000 0.488 5 P HA -0.105 nan 4.420 nan 0.000 0.218 5 P C 0.720 177.901 177.300 -0.198 0.000 1.146 5 P CA 1.370 64.215 63.100 -0.425 0.000 0.813 5 P CB -0.024 31.085 31.700 -0.984 0.000 0.778 6 F N -0.477 119.408 119.950 -0.109 0.000 2.216 6 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 6 F C 1.872 177.697 175.800 0.042 0.000 1.085 6 F CA 1.074 59.078 58.000 0.007 0.000 1.326 6 F CB -0.495 38.480 39.000 -0.042 0.000 1.027 6 F HN -0.008 nan 8.300 nan 0.000 0.497 7 E N -2.047 118.262 120.200 0.183 0.000 2.498 7 E HA -0.013 4.337 4.350 -0.000 0.000 0.203 7 E C 0.337 176.974 176.600 0.061 0.000 1.013 7 E CA -0.176 56.290 56.400 0.110 0.000 0.927 7 E CB 0.100 29.841 29.700 0.068 0.000 1.012 7 E HN 0.188 nan 8.360 nan 0.000 0.482 8 H N 1.896 120.938 119.070 -0.048 0.000 2.886 8 H HA 0.014 4.570 4.556 -0.000 0.000 0.329 8 H C -1.601 173.649 175.328 -0.130 0.000 1.044 8 H CA -1.520 54.443 56.048 -0.142 0.000 1.456 8 H CB 1.221 30.858 29.762 -0.209 0.000 1.464 8 H HN -0.055 nan 8.280 nan 0.000 0.573 9 P HA -0.190 nan 4.420 nan 0.000 0.218 9 P C 0.752 178.122 177.300 0.117 0.000 1.146 9 P CA 1.456 64.487 63.100 -0.115 0.000 0.813 9 P CB -0.112 31.448 31.700 -0.233 0.000 0.778 10 F N -3.675 116.480 119.950 0.341 0.000 2.747 10 F HA 0.322 4.849 4.527 -0.000 0.000 0.305 10 F C 1.753 177.651 175.800 0.163 0.000 1.065 10 F CA -0.263 57.869 58.000 0.221 0.000 1.230 10 F CB -1.255 37.836 39.000 0.151 0.000 1.027 10 F HN -0.323 nan 8.300 nan 0.000 0.607 11 L N 1.255 122.681 121.223 0.338 0.000 2.291 11 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 11 L C 2.390 179.403 176.870 0.239 0.000 1.120 11 L CA 1.214 56.164 54.840 0.183 0.000 0.799 11 L CB -0.629 41.319 42.059 -0.185 0.000 0.925 11 L HN 0.426 nan 8.230 nan 0.000 0.446 12 S N -0.361 115.476 115.700 0.227 0.000 2.595 12 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 12 S C 1.997 176.691 174.600 0.155 0.000 0.974 12 S CA 0.534 58.861 58.200 0.212 0.000 0.942 12 S CB -0.506 62.801 63.200 0.179 0.000 0.766 12 S HN 0.429 nan 8.310 nan 0.000 0.536 13 G N 1.984 110.873 108.800 0.149 0.000 2.476 13 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 13 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 13 G C 1.277 176.195 174.900 0.030 0.000 1.164 13 G CA 1.273 46.427 45.100 0.090 0.000 0.768 13 G HN 0.532 nan 8.290 nan 0.000 0.560 14 L N -1.466 119.755 121.223 -0.003 0.000 2.189 14 L HA 0.471 4.811 4.340 -0.000 0.000 0.199 14 L C 2.157 178.900 176.870 -0.212 0.000 1.074 14 L CA 0.996 55.727 54.840 -0.182 0.000 0.783 14 L CB -0.417 41.424 42.059 -0.363 0.000 0.955 14 L HN 0.164 nan 8.230 nan 0.000 0.460 15 F N 0.564 120.538 119.950 0.041 0.000 2.811 15 F HA 0.302 4.829 4.527 0.000 0.000 0.301 15 F C 1.632 177.568 175.800 0.227 0.000 1.151 15 F CA 0.097 58.160 58.000 0.105 0.000 1.412 15 F CB -0.635 38.328 39.000 -0.063 0.000 1.113 15 F HN 0.164 nan 8.300 nan 0.000 0.579 16 G N -0.111 108.848 108.800 0.265 0.000 2.614 16 G HA2 0.186 4.146 3.960 -0.000 0.000 0.239 16 G HA3 0.186 4.146 3.960 -0.000 0.000 0.239 16 G C -0.657 174.333 174.900 0.149 0.000 1.240 16 G CA 0.089 45.314 45.100 0.208 0.000 0.842 16 G HN 0.157 nan 8.290 nan 0.000 0.584 17 D N -0.481 119.986 120.400 0.112 0.000 3.361 17 D HA 0.016 4.656 4.640 -0.000 0.000 0.246 17 D C 1.582 177.917 176.300 0.058 0.000 1.395 17 D CA 0.195 54.232 54.000 0.063 0.000 0.839 17 D CB 0.065 40.880 40.800 0.024 0.000 1.469 17 D HN 0.331 nan 8.370 nan 0.000 0.636 18 S N 0.516 116.251 115.700 0.058 0.000 2.374 18 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 18 S C 1.675 176.302 174.600 0.044 0.000 1.037 18 S CA 1.652 59.883 58.200 0.051 0.000 1.024 18 S CB -0.104 63.121 63.200 0.041 0.000 0.861 18 S HN 0.502 nan 8.310 nan 0.000 0.456 19 E N 0.452 120.672 120.200 0.034 0.000 2.038 19 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 19 E C 2.020 178.641 176.600 0.036 0.000 1.000 19 E CA 1.642 58.057 56.400 0.025 0.000 0.803 19 E CB -0.160 29.549 29.700 0.015 0.000 0.750 19 E HN 0.531 nan 8.360 nan 0.000 0.448 20 I N 1.066 121.669 120.570 0.056 0.000 2.315 20 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 20 I C 2.383 178.612 176.117 0.186 0.000 1.117 20 I CA 1.112 62.475 61.300 0.105 0.000 1.404 20 I CB -0.711 37.343 38.000 0.091 0.000 1.071 20 I HN 0.272 nan 8.210 nan 0.000 0.419 21 I N 0.983 121.640 120.570 0.144 0.000 2.546 21 I HA -0.239 3.931 4.170 -0.000 0.000 0.255 21 I C 2.177 178.400 176.117 0.177 0.000 1.163 21 I CA 0.843 62.256 61.300 0.189 0.000 1.457 21 I CB -0.246 37.819 38.000 0.107 0.000 1.092 21 I HN 0.248 nan 8.210 nan 0.000 0.434 22 E N 0.746 120.999 120.200 0.089 0.000 2.347 22 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 22 E C 1.861 178.450 176.600 -0.018 0.000 1.008 22 E CA 0.734 57.158 56.400 0.040 0.000 0.852 22 E CB -0.403 29.306 29.700 0.015 0.000 0.783 22 E HN 0.191 nan 8.360 nan 0.000 0.505 23 L N -0.254 120.926 121.223 -0.071 0.000 2.265 23 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 23 L C 1.009 177.582 176.870 -0.495 0.000 1.117 23 L CA 1.342 55.999 54.840 -0.306 0.000 0.782 23 L CB -0.674 41.117 42.059 -0.446 0.000 0.914 23 L HN 0.206 nan 8.230 nan 0.000 0.441 24 F N -1.633 118.311 119.950 -0.009 0.000 2.639 24 F HA 0.216 4.743 4.527 0.000 0.000 0.302 24 F C 1.503 177.289 175.800 -0.022 0.000 1.097 24 F CA -0.497 57.495 58.000 -0.014 0.000 1.294 24 F CB -0.392 38.607 39.000 -0.002 0.000 1.027 24 F HN -0.076 nan 8.300 nan 0.000 0.550 25 S N 0.674 116.422 115.700 0.079 0.000 2.576 25 S HA 0.313 4.783 4.470 -0.000 0.000 0.272 25 S C 1.511 176.114 174.600 0.005 0.000 1.352 25 S CA -0.087 58.135 58.200 0.037 0.000 1.021 25 S CB 1.489 64.696 63.200 0.012 0.000 0.887 25 S HN 0.256 nan 8.310 nan 0.000 0.542 26 A N 2.104 124.921 122.820 -0.004 0.000 2.067 26 A HA -0.012 4.307 4.320 -0.000 0.000 0.219 26 A C 2.130 179.698 177.584 -0.025 0.000 1.158 26 A CA 1.558 53.581 52.037 -0.023 0.000 0.661 26 A CB -0.692 18.292 19.000 -0.028 0.000 0.801 26 A HN 0.973 nan 8.150 nan 0.000 0.452 27 K N -0.243 120.144 120.400 -0.022 0.000 2.167 27 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 27 K C 1.992 178.579 176.600 -0.023 0.000 1.052 27 K CA 1.053 57.327 56.287 -0.021 0.000 0.956 27 K CB -0.278 32.209 32.500 -0.022 0.000 0.735 27 K HN 0.293 nan 8.250 nan 0.000 0.451 28 A N 1.086 123.884 122.820 -0.036 0.000 1.930 28 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 28 A C 1.894 179.442 177.584 -0.060 0.000 1.175 28 A CA 1.870 53.873 52.037 -0.057 0.000 0.627 28 A CB -0.681 18.265 19.000 -0.091 0.000 0.815 28 A HN 0.503 nan 8.150 nan 0.000 0.443 29 D N 0.174 120.537 120.400 -0.060 0.000 2.097 29 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 29 D C 1.758 178.037 176.300 -0.035 0.000 0.989 29 D CA 1.360 55.323 54.000 -0.063 0.000 0.827 29 D CB -0.282 40.474 40.800 -0.073 0.000 0.966 29 D HN 0.444 nan 8.370 nan 0.000 0.456 30 I N 0.582 121.144 120.570 -0.015 0.000 2.226 30 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 30 I C 1.727 177.874 176.117 0.050 0.000 1.100 30 I CA 1.182 62.497 61.300 0.026 0.000 1.374 30 I CB -0.184 37.845 38.000 0.047 0.000 1.057 30 I HN -0.020 nan 8.210 nan 0.000 0.413 31 D N 0.875 121.294 120.400 0.033 0.000 2.178 31 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 31 D C 2.153 178.476 176.300 0.038 0.000 0.980 31 D CA 1.391 55.415 54.000 0.040 0.000 0.842 31 D CB -0.061 40.748 40.800 0.015 0.000 0.948 31 D HN 0.371 nan 8.370 nan 0.000 0.472 32 A N 0.158 122.991 122.820 0.022 0.000 1.970 32 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 32 A C 2.156 179.789 177.584 0.082 0.000 1.170 32 A CA 0.590 52.649 52.037 0.037 0.000 0.645 32 A CB -0.328 18.676 19.000 0.007 0.000 0.816 32 A HN 0.122 nan 8.150 nan 0.000 0.447 33 M N -0.572 119.062 119.600 0.058 0.000 2.319 33 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 33 M C 1.791 178.159 176.300 0.113 0.000 1.068 33 M CA 1.065 56.411 55.300 0.077 0.000 1.118 33 M CB -0.422 32.181 32.600 0.005 0.000 1.395 33 M HN 0.365 nan 8.290 nan 0.000 0.435 34 I N -0.205 120.416 120.570 0.086 0.000 2.315 34 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 34 I C 2.497 178.660 176.117 0.077 0.000 1.117 34 I CA 1.156 62.497 61.300 0.069 0.000 1.404 34 I CB -0.379 37.681 38.000 0.101 0.000 1.071 34 I HN 0.280 nan 8.210 nan 0.000 0.419 35 R N -0.037 120.517 120.500 0.090 0.000 2.115 35 R HA -0.123 4.217 4.340 -0.000 0.000 0.226 35 R C 2.288 178.641 176.300 0.088 0.000 1.100 35 R CA 1.184 57.326 56.100 0.071 0.000 0.980 35 R CB -0.364 29.970 30.300 0.056 0.000 0.875 35 R HN 0.269 nan 8.270 nan 0.000 0.445 36 F N 2.539 122.491 119.950 0.004 0.000 2.075 36 F HA -0.161 4.366 4.527 0.000 0.000 0.297 36 F C 2.197 178.006 175.800 0.014 0.000 1.113 36 F CA 1.531 59.537 58.000 0.010 0.000 1.218 36 F CB 0.074 39.095 39.000 0.035 0.000 0.984 36 F HN -0.132 nan 8.300 nan 0.000 0.472 37 E N -0.481 119.830 120.200 0.185 0.000 2.150 37 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 37 E C 2.264 178.852 176.600 -0.020 0.000 0.985 37 E CA 1.453 57.904 56.400 0.085 0.000 0.814 37 E CB -0.828 28.950 29.700 0.130 0.000 0.752 37 E HN 0.385 nan 8.360 nan 0.000 0.466 38 T N 0.897 115.439 114.554 -0.020 0.000 2.777 38 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 38 T C 1.848 176.510 174.700 -0.063 0.000 1.040 38 T CA 1.383 63.467 62.100 -0.027 0.000 1.141 38 T CB -0.038 68.826 68.868 -0.007 0.000 0.868 38 T HN 0.270 nan 8.240 nan 0.000 0.444 39 A N 0.682 123.430 122.820 -0.121 0.000 1.970 39 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 39 A C 2.153 179.600 177.584 -0.229 0.000 1.170 39 A CA 0.863 52.804 52.037 -0.159 0.000 0.645 39 A CB -0.572 18.325 19.000 -0.171 0.000 0.816 39 A HN 0.447 nan 8.150 nan 0.000 0.447 40 L N -0.116 120.905 121.223 -0.337 0.000 2.027 40 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 40 L C 2.628 179.433 176.870 -0.109 0.000 1.074 40 L CA 2.171 56.794 54.840 -0.361 0.000 0.745 40 L CB -0.706 41.069 42.059 -0.473 0.000 0.898 40 L HN 0.314 nan 8.230 nan 0.000 0.433 41 A N -0.876 121.955 122.820 0.018 0.000 1.865 41 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 41 A C 2.203 179.869 177.584 0.138 0.000 1.191 41 A CA 2.101 54.258 52.037 0.200 0.000 0.623 41 A CB -0.815 18.276 19.000 0.152 0.000 0.826 41 A HN 0.663 nan 8.150 nan 0.000 0.444 42 Q N -0.863 118.956 119.800 0.031 0.000 2.062 42 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 42 Q C 2.427 178.400 176.000 -0.044 0.000 0.996 42 Q CA 1.883 57.685 55.803 -0.001 0.000 0.859 42 Q CB -0.452 28.266 28.738 -0.033 0.000 0.920 42 Q HN 0.704 nan 8.270 nan 0.000 0.415 43 A N 0.734 123.493 122.820 -0.101 0.000 1.972 43 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 43 A C 1.743 179.237 177.584 -0.150 0.000 1.169 43 A CA 1.609 53.566 52.037 -0.133 0.000 0.635 43 A CB -0.341 18.541 19.000 -0.197 0.000 0.810 43 A HN 0.375 nan 8.150 nan 0.000 0.446 44 E N -0.503 119.579 120.200 -0.196 0.000 2.112 44 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 44 E C 2.281 178.607 176.600 -0.458 0.000 0.979 44 E CA 0.653 56.824 56.400 -0.380 0.000 0.814 44 E CB -0.201 29.148 29.700 -0.586 0.000 0.762 44 E HN 0.609 nan 8.360 nan 0.000 0.460 45 A N 1.422 124.091 122.820 -0.250 0.000 1.898 45 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 45 A C 2.075 179.620 177.584 -0.065 0.000 1.181 45 A CA 1.661 53.659 52.037 -0.065 0.000 0.620 45 A CB -0.347 18.719 19.000 0.110 0.000 0.819 45 A HN 0.138 nan 8.150 nan 0.000 0.442 46 E N 0.606 120.765 120.200 -0.068 0.000 2.077 46 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 46 E C 1.458 178.019 176.600 -0.065 0.000 0.989 46 E CA 1.550 57.917 56.400 -0.055 0.000 0.800 46 E CB -0.380 29.287 29.700 -0.055 0.000 0.746 46 E HN 0.447 nan 8.360 nan 0.000 0.452 47 A N -0.692 122.071 122.820 -0.094 0.000 2.462 47 A HA 0.367 4.687 4.320 -0.000 0.000 0.261 47 A C 0.658 178.189 177.584 -0.090 0.000 1.323 47 A CA 0.590 52.579 52.037 -0.080 0.000 0.913 47 A CB -0.316 18.640 19.000 -0.073 0.000 1.028 47 A HN 0.118 nan 8.150 nan 0.000 0.511 48 S N -0.991 114.650 115.700 -0.097 0.000 3.476 48 S HA -0.163 4.307 4.470 -0.000 0.000 0.309 48 S C 1.058 175.590 174.600 -0.113 0.000 1.222 48 S CA 0.846 58.998 58.200 -0.080 0.000 0.922 48 S CB -1.386 61.789 63.200 -0.041 0.000 1.023 48 S HN 0.570 nan 8.310 nan 0.000 0.591 49 I N -0.230 120.199 120.570 -0.235 0.000 2.406 49 I HA 0.131 4.301 4.170 -0.000 0.000 0.249 49 I C 1.051 177.012 176.117 -0.260 0.000 1.122 49 I CA 1.606 62.740 61.300 -0.277 0.000 1.431 49 I CB -0.771 36.998 38.000 -0.386 0.000 1.087 49 I HN 0.573 nan 8.210 nan 0.000 0.424 50 F N -1.191 118.729 119.950 -0.051 0.000 2.824 50 F HA 0.804 5.331 4.527 -0.000 0.000 0.330 50 F C 0.260 176.034 175.800 -0.044 0.000 1.175 50 F CA -1.606 56.354 58.000 -0.068 0.000 0.974 50 F CB 0.374 39.311 39.000 -0.105 0.000 1.430 50 F HN -0.221 nan 8.300 nan 0.000 0.507 51 A N 0.112 123.098 122.820 0.276 0.000 2.251 51 A HA 0.283 4.603 4.320 -0.000 0.000 0.278 51 A C 0.561 178.247 177.584 0.171 0.000 1.206 51 A CA 0.058 52.184 52.037 0.149 0.000 0.822 51 A CB -0.213 18.829 19.000 0.071 0.000 1.187 51 A HN 0.877 nan 8.150 nan 0.000 0.504 52 D N -0.676 119.776 120.400 0.087 0.000 2.216 52 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 52 D C 0.809 177.132 176.300 0.038 0.000 0.960 52 D CA 1.431 55.472 54.000 0.069 0.000 0.861 52 D CB -0.178 40.645 40.800 0.038 0.000 0.985 52 D HN 0.711 nan 8.370 nan 0.000 0.493 53 D N 0.960 121.370 120.400 0.017 0.000 2.348 53 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 53 D C 1.618 177.898 176.300 -0.034 0.000 0.970 53 D CA 0.522 54.518 54.000 -0.007 0.000 0.889 53 D CB -0.413 40.381 40.800 -0.009 0.000 0.912 53 D HN 0.220 nan 8.370 nan 0.000 0.524 54 E N 0.004 120.177 120.200 -0.046 0.000 2.112 54 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 54 E C 2.011 178.502 176.600 -0.183 0.000 0.979 54 E CA 0.898 57.210 56.400 -0.147 0.000 0.814 54 E CB 0.008 29.598 29.700 -0.185 0.000 0.762 54 E HN 0.329 nan 8.360 nan 0.000 0.460 55 A N 0.519 123.319 122.820 -0.033 0.000 1.975 55 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 55 A C 1.982 179.564 177.584 -0.004 0.000 1.170 55 A CA 1.189 53.243 52.037 0.029 0.000 0.656 55 A CB -0.260 18.844 19.000 0.173 0.000 0.821 55 A HN 0.147 nan 8.150 nan 0.000 0.449 56 E N 0.777 120.974 120.200 -0.006 0.000 2.110 56 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 56 E C 1.983 178.569 176.600 -0.024 0.000 0.988 56 E CA 1.453 57.847 56.400 -0.009 0.000 0.804 56 E CB -0.522 29.174 29.700 -0.005 0.000 0.745 56 E HN 0.443 nan 8.360 nan 0.000 0.458 57 A N 0.431 123.225 122.820 -0.044 0.000 1.986 57 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 57 A C 2.348 179.900 177.584 -0.053 0.000 1.171 57 A CA 1.629 53.634 52.037 -0.053 0.000 0.640 57 A CB -0.603 18.351 19.000 -0.078 0.000 0.811 57 A HN 0.370 nan 8.150 nan 0.000 0.451 58 I N -1.338 119.193 120.570 -0.064 0.000 2.339 58 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 58 I C 2.316 178.417 176.117 -0.026 0.000 1.096 58 I CA 0.619 61.886 61.300 -0.054 0.000 1.408 58 I CB -0.272 37.690 38.000 -0.065 0.000 1.092 58 I HN 0.129 nan 8.210 nan 0.000 0.423 59 V N 1.050 120.955 119.914 -0.015 0.000 2.332 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 59 V C 2.461 178.556 176.094 0.003 0.000 1.055 59 V CA 2.442 64.740 62.300 -0.003 0.000 1.038 59 V CB -0.536 31.288 31.823 0.001 0.000 0.651 59 V HN 0.599 nan 8.190 nan 0.000 0.450 60 S N -0.540 115.160 115.700 0.001 0.000 2.575 60 S HA 0.120 4.590 4.470 -0.000 0.000 0.215 60 S C 1.790 176.398 174.600 0.015 0.000 0.966 60 S CA 0.639 58.843 58.200 0.008 0.000 0.911 60 S CB 0.438 63.640 63.200 0.004 0.000 0.780 60 S HN 0.497 nan 8.310 nan 0.000 0.514 61 G N 2.249 111.054 108.800 0.009 0.000 2.395 61 G HA2 0.104 4.064 3.960 -0.000 0.000 0.214 61 G HA3 0.104 4.064 3.960 -0.000 0.000 0.214 61 G C 1.347 176.276 174.900 0.048 0.000 1.177 61 G CA 0.455 45.567 45.100 0.020 0.000 0.794 61 G HN 0.486 nan 8.290 nan 0.000 0.532 62 L N 0.475 121.714 121.223 0.028 0.000 2.156 62 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 62 L C 2.875 179.800 176.870 0.092 0.000 1.095 62 L CA 0.588 55.458 54.840 0.049 0.000 0.770 62 L CB -0.606 41.448 42.059 -0.009 0.000 0.914 62 L HN 0.207 nan 8.230 nan 0.000 0.439 63 S N 0.469 116.203 115.700 0.056 0.000 2.456 63 S HA -0.300 4.170 4.470 -0.000 0.000 0.359 63 S C 0.733 175.370 174.600 0.062 0.000 1.227 63 S CA 2.358 60.587 58.200 0.049 0.000 1.598 63 S CB -0.534 62.688 63.200 0.037 0.000 1.444 63 S HN 0.715 nan 8.310 nan 0.000 0.483 64 E N -0.058 120.185 120.200 0.072 0.000 2.267 64 E HA 0.516 4.866 4.350 -0.000 0.000 0.248 64 E C -0.873 175.798 176.600 0.118 0.000 0.899 64 E CA -0.539 55.903 56.400 0.071 0.000 0.764 64 E CB 0.905 30.623 29.700 0.029 0.000 1.227 64 E HN 0.393 nan 8.360 nan 0.000 0.421 65 F N 2.686 122.634 119.950 -0.003 0.000 2.450 65 F HA 0.699 5.226 4.527 -0.000 0.000 0.332 65 F C -1.104 174.691 175.800 -0.007 0.000 1.093 65 F CA -0.811 57.187 58.000 -0.004 0.000 1.003 65 F CB 1.517 40.518 39.000 0.000 0.000 1.151 65 F HN 0.525 nan 8.300 nan 0.000 0.474 66 A N 4.814 127.097 122.820 -0.894 0.000 2.319 66 A HA 0.806 5.126 4.320 -0.000 0.000 0.310 66 A C -0.850 176.088 177.584 -1.077 0.000 1.152 66 A CA -0.367 51.226 52.037 -0.740 0.000 0.783 66 A CB 0.373 19.158 19.000 -0.357 0.000 1.184 66 A HN 1.246 nan 8.150 nan 0.000 0.474 67 A N 1.955 124.330 122.820 -0.742 0.000 2.340 67 A HA 0.539 4.859 4.320 -0.000 0.000 0.268 67 A C -0.232 177.221 177.584 -0.218 0.000 1.100 67 A CA -0.291 51.496 52.037 -0.417 0.000 0.803 67 A CB 0.280 19.235 19.000 -0.075 0.000 1.043 67 A HN 0.731 nan 8.150 nan 0.000 0.488 68 D N 2.477 122.807 120.400 -0.118 0.000 2.441 68 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 68 D C 0.878 177.138 176.300 -0.066 0.000 1.156 68 D CA -0.356 53.594 54.000 -0.083 0.000 0.896 68 D CB 0.618 41.386 40.800 -0.053 0.000 1.028 68 D HN 0.396 nan 8.370 nan 0.000 0.509 69 M N 2.637 122.191 119.600 -0.076 0.000 2.267 69 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 69 M C 1.797 178.033 176.300 -0.107 0.000 1.063 69 M CA 1.278 56.533 55.300 -0.074 0.000 1.090 69 M CB -0.321 32.238 32.600 -0.069 0.000 1.392 69 M HN 0.287 nan 8.290 nan 0.000 0.422 70 S N -0.834 114.788 115.700 -0.131 0.000 2.383 70 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 70 S C 1.858 176.256 174.600 -0.338 0.000 1.026 70 S CA 1.191 59.259 58.200 -0.221 0.000 0.981 70 S CB -0.264 62.833 63.200 -0.171 0.000 0.818 70 S HN 0.637 nan 8.310 nan 0.000 0.472 71 A N 0.816 123.534 122.820 -0.171 0.000 2.030 71 A HA 0.303 4.623 4.320 -0.000 0.000 0.215 71 A C 2.012 179.582 177.584 -0.024 0.000 1.164 71 A CA 0.356 52.343 52.037 -0.085 0.000 0.697 71 A CB -0.437 18.567 19.000 0.007 0.000 0.827 71 A HN 0.517 nan 8.150 nan 0.000 0.457 72 L N -0.560 120.643 121.223 -0.034 0.000 2.083 72 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 72 L C 2.743 179.606 176.870 -0.012 0.000 1.083 72 L CA 1.843 56.677 54.840 -0.009 0.000 0.752 72 L CB -0.459 41.592 42.059 -0.013 0.000 0.899 72 L HN 0.536 nan 8.230 nan 0.000 0.433 73 R N -0.808 119.659 120.500 -0.055 0.000 2.090 73 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 73 R C 2.298 178.640 176.300 0.070 0.000 1.110 73 R CA 1.117 57.199 56.100 -0.029 0.000 0.973 73 R CB -0.143 30.108 30.300 -0.081 0.000 0.869 73 R HN 0.335 nan 8.270 nan 0.000 0.440 74 H N -0.432 118.640 119.070 0.004 0.000 2.457 74 H HA 0.046 4.602 4.556 -0.000 0.000 0.294 74 H C 1.923 177.257 175.328 0.011 0.000 1.064 74 H CA 1.253 57.306 56.048 0.008 0.000 1.330 74 H CB -0.493 29.274 29.762 0.008 0.000 1.395 74 H HN 0.486 nan 8.280 nan 0.000 0.541 75 G N 0.361 109.237 108.800 0.127 0.000 2.408 75 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 75 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 75 G C 1.777 176.714 174.900 0.062 0.000 1.150 75 G CA 1.329 46.474 45.100 0.076 0.000 0.776 75 G HN 0.466 nan 8.290 nan 0.000 0.542 76 V N -1.068 118.880 119.914 0.056 0.000 3.306 76 V HA 0.449 4.569 4.120 -0.000 0.000 0.264 76 V C 2.619 178.750 176.094 0.062 0.000 1.149 76 V CA 1.297 63.629 62.300 0.053 0.000 1.143 76 V CB -0.175 31.669 31.823 0.036 0.000 0.767 76 V HN 0.379 nan 8.190 nan 0.000 0.476 77 A N 1.512 124.376 122.820 0.074 0.000 1.835 77 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 77 A C 2.352 179.961 177.584 0.042 0.000 1.199 77 A CA 2.384 54.458 52.037 0.062 0.000 0.615 77 A CB -0.770 18.276 19.000 0.077 0.000 0.838 77 A HN 0.633 nan 8.150 nan 0.000 0.444 78 K N -1.136 119.288 120.400 0.039 0.000 2.057 78 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 78 K C 0.865 177.486 176.600 0.036 0.000 1.050 78 K CA 1.801 58.104 56.287 0.028 0.000 0.935 78 K CB -0.191 32.323 32.500 0.023 0.000 0.715 78 K HN 0.419 nan 8.250 nan 0.000 0.439 79 D N -1.275 119.154 120.400 0.047 0.000 2.338 79 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 79 D C 1.129 177.469 176.300 0.067 0.000 0.997 79 D CA 1.068 55.101 54.000 0.054 0.000 0.880 79 D CB 0.780 41.615 40.800 0.057 0.000 0.980 79 D HN 0.524 nan 8.370 nan 0.000 0.509 80 G N 0.470 109.312 108.800 0.070 0.000 2.176 80 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.253 80 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.253 80 G C 0.172 175.151 174.900 0.131 0.000 0.979 80 G CA 0.382 45.535 45.100 0.090 0.000 0.641 80 G HN 0.348 nan 8.290 nan 0.000 0.530 81 V N -0.482 119.493 119.914 0.101 0.000 3.077 81 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 81 V C 1.254 177.367 176.094 0.032 0.000 1.276 81 V CA -0.040 62.314 62.300 0.091 0.000 0.993 81 V CB 2.101 34.018 31.823 0.156 0.000 1.076 81 V HN 0.408 nan 8.190 nan 0.000 0.434 82 V N 2.726 122.628 119.914 -0.020 0.000 2.535 82 V HA -0.047 4.073 4.120 -0.000 0.000 0.246 82 V C 2.185 178.263 176.094 -0.027 0.000 1.045 82 V CA 1.801 64.080 62.300 -0.036 0.000 1.058 82 V CB -0.218 31.556 31.823 -0.081 0.000 0.689 82 V HN 0.842 nan 8.190 nan 0.000 0.461 83 V N 1.112 121.006 119.914 -0.033 0.000 2.358 83 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 83 V C 0.321 176.363 176.094 -0.088 0.000 1.047 83 V CA 2.244 64.496 62.300 -0.079 0.000 1.035 83 V CB -1.515 30.245 31.823 -0.106 0.000 0.658 83 V HN 0.445 nan 8.190 nan 0.000 0.452 84 P HA -0.230 nan 4.420 nan 0.000 0.217 84 P C 1.708 179.005 177.300 -0.005 0.000 1.162 84 P CA 2.419 65.515 63.100 -0.007 0.000 0.901 84 P CB -0.078 31.639 31.700 0.028 0.000 0.793 85 E N -0.997 119.209 120.200 0.009 0.000 2.106 85 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 85 E C 1.784 178.401 176.600 0.027 0.000 0.984 85 E CA 0.741 57.157 56.400 0.027 0.000 0.806 85 E CB -1.141 28.584 29.700 0.041 0.000 0.750 85 E HN 0.014 nan 8.360 nan 0.000 0.458 86 L N 0.085 121.309 121.223 0.000 0.000 2.027 86 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 86 L C 2.011 178.829 176.870 -0.088 0.000 1.074 86 L CA 1.327 56.168 54.840 0.001 0.000 0.745 86 L CB -0.444 41.596 42.059 -0.032 0.000 0.898 86 L HN 0.187 nan 8.230 nan 0.000 0.433 87 I N -0.494 120.001 120.570 -0.126 0.000 2.252 87 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 87 I C 2.678 178.749 176.117 -0.077 0.000 1.102 87 I CA 1.185 62.395 61.300 -0.150 0.000 1.385 87 I CB -1.136 36.743 38.000 -0.202 0.000 1.064 87 I HN 0.377 nan 8.210 nan 0.000 0.414 88 R N 0.573 121.057 120.500 -0.027 0.000 2.103 88 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 88 R C 2.257 178.573 176.300 0.027 0.000 1.142 88 R CA 1.769 57.875 56.100 0.010 0.000 0.960 88 R CB -0.033 30.285 30.300 0.029 0.000 0.858 88 R HN 0.503 nan 8.270 nan 0.000 0.439 89 Q N -0.654 119.180 119.800 0.057 0.000 2.137 89 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 89 Q C 2.149 178.212 176.000 0.106 0.000 0.960 89 Q CA 1.307 57.206 55.803 0.161 0.000 0.847 89 Q CB 0.011 28.957 28.738 0.347 0.000 0.915 89 Q HN 0.332 nan 8.270 nan 0.000 0.448 90 M N 0.167 119.632 119.600 -0.225 0.000 2.108 90 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 90 M C 2.056 178.265 176.300 -0.153 0.000 1.066 90 M CA 1.596 56.625 55.300 -0.451 0.000 1.107 90 M CB -0.154 32.132 32.600 -0.522 0.000 1.356 90 M HN 0.125 nan 8.290 nan 0.000 0.406 91 R N -0.112 120.343 120.500 -0.074 0.000 2.081 91 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 91 R C 2.235 178.536 176.300 0.001 0.000 1.131 91 R CA 1.469 57.553 56.100 -0.025 0.000 0.960 91 R CB -0.538 29.760 30.300 -0.003 0.000 0.856 91 R HN 0.367 nan 8.270 nan 0.000 0.436 92 A N 1.062 123.898 122.820 0.027 0.000 2.066 92 A HA 0.034 4.353 4.320 -0.000 0.000 0.218 92 A C 2.132 179.755 177.584 0.065 0.000 1.157 92 A CA 1.311 53.377 52.037 0.048 0.000 0.670 92 A CB -0.219 18.820 19.000 0.065 0.000 0.804 92 A HN 0.362 nan 8.150 nan 0.000 0.453 93 A N -0.839 122.033 122.820 0.087 0.000 2.208 93 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 93 A C 0.512 178.127 177.584 0.051 0.000 1.161 93 A CA 0.414 52.520 52.037 0.114 0.000 0.782 93 A CB -0.101 19.048 19.000 0.248 0.000 0.816 93 A HN 0.260 nan 8.150 nan 0.000 0.477 94 V N 1.020 120.942 119.914 0.014 0.000 2.334 94 V HA 0.562 4.682 4.120 -0.000 0.000 0.281 94 V C 0.527 176.614 176.094 -0.012 0.000 1.016 94 V CA -0.726 61.569 62.300 -0.008 0.000 0.832 94 V CB 0.723 32.526 31.823 -0.034 0.000 0.999 94 V HN 0.444 nan 8.190 nan 0.000 0.439 95 A N 4.234 127.048 122.820 -0.011 0.000 2.407 95 A HA 0.755 5.075 4.320 -0.000 0.000 0.248 95 A C 0.979 178.547 177.584 -0.028 0.000 1.082 95 A CA 0.758 52.787 52.037 -0.013 0.000 0.785 95 A CB -0.072 18.923 19.000 -0.009 0.000 1.020 95 A HN 2.116 nan 8.150 nan 0.000 0.489 96 G N 1.146 109.931 108.800 -0.026 0.000 2.741 96 G HA2 0.029 3.989 3.960 -0.000 0.000 0.222 96 G HA3 0.029 3.989 3.960 -0.000 0.000 0.222 96 G C -0.117 174.757 174.900 -0.044 0.000 1.364 96 G CA 0.385 45.464 45.100 -0.035 0.000 0.866 96 G HN 1.905 nan 8.290 nan 0.000 0.555 97 Q N -1.085 118.682 119.800 -0.055 0.000 2.286 97 Q HA 0.731 5.071 4.340 -0.000 0.000 0.281 97 Q C 1.421 177.359 176.000 -0.104 0.000 0.897 97 Q CA 1.215 56.980 55.803 -0.063 0.000 1.023 97 Q CB 0.436 29.143 28.738 -0.051 0.000 1.151 97 Q HN 1.598 nan 8.270 nan 0.000 0.445 98 A N 0.166 122.912 122.820 -0.124 0.000 2.218 98 A HA 0.448 4.768 4.320 -0.000 0.000 0.209 98 A C 2.053 179.551 177.584 -0.144 0.000 1.168 98 A CA 0.643 52.563 52.037 -0.194 0.000 0.804 98 A CB -0.273 18.598 19.000 -0.215 0.000 0.834 98 A HN 0.525 nan 8.150 nan 0.000 0.482 99 A N 0.901 123.671 122.820 -0.084 0.000 1.902 99 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 99 A C 1.601 179.170 177.584 -0.025 0.000 1.181 99 A CA 1.752 53.761 52.037 -0.047 0.000 0.623 99 A CB -0.507 18.476 19.000 -0.028 0.000 0.818 99 A HN 0.442 nan 8.150 nan 0.000 0.443 100 D N -0.074 120.309 120.400 -0.029 0.000 2.265 100 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 100 D C 1.419 177.732 176.300 0.023 0.000 0.977 100 D CA 1.076 55.076 54.000 0.002 0.000 0.871 100 D CB -0.102 40.689 40.800 -0.014 0.000 0.925 100 D HN 0.420 nan 8.370 nan 0.000 0.485 101 K N 0.673 121.047 120.400 -0.043 0.000 2.353 101 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 101 K C 0.800 177.458 176.600 0.096 0.000 1.031 101 K CA -0.083 56.180 56.287 -0.040 0.000 1.079 101 K CB 1.051 33.343 32.500 -0.346 0.000 0.857 101 K HN 0.135 nan 8.250 nan 0.000 0.535 102 V N 0.293 120.252 119.914 0.076 0.000 2.872 102 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 102 V C 0.709 176.977 176.094 0.291 0.000 1.072 102 V CA 0.379 62.765 62.300 0.144 0.000 1.148 102 V CB 0.473 32.334 31.823 0.064 0.000 0.954 102 V HN 0.713 nan 8.190 nan 0.000 0.490 103 H N 1.798 120.982 119.070 0.190 0.000 3.641 103 H HA -0.240 4.316 4.556 -0.000 0.000 0.193 103 H C -0.198 175.291 175.328 0.270 0.000 1.013 103 H CA 0.940 57.123 56.048 0.226 0.000 1.212 103 H CB -2.039 27.822 29.762 0.165 0.000 1.089 103 H HN 0.934 nan 8.280 nan 0.000 0.339 104 F N 1.093 121.122 119.950 0.131 0.000 2.602 104 F HA 0.312 4.839 4.527 0.000 0.000 0.385 104 F C 1.715 177.556 175.800 0.068 0.000 1.063 104 F CA 2.130 60.188 58.000 0.097 0.000 1.233 104 F CB 0.115 39.228 39.000 0.188 0.000 1.067 104 F HN 0.441 nan 8.300 nan 0.000 0.564 105 G N 3.483 111.899 108.800 -0.641 0.000 2.225 105 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 105 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 105 G C 0.062 174.789 174.900 -0.289 0.000 0.988 105 G CA 0.015 44.808 45.100 -0.513 0.000 0.625 105 G HN 1.281 nan 8.290 nan 0.000 0.527 106 A N -0.855 121.829 122.820 -0.226 0.000 2.281 106 A HA 0.915 5.235 4.320 -0.000 0.000 0.329 106 A C 0.252 177.633 177.584 -0.338 0.000 1.122 106 A CA 0.817 52.767 52.037 -0.146 0.000 0.850 106 A CB 1.573 20.667 19.000 0.156 0.000 1.207 106 A HN 1.009 nan 8.150 nan 0.000 0.495 107 T N -1.147 113.356 114.554 -0.084 0.000 2.907 107 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 107 T C 1.332 176.128 174.700 0.161 0.000 1.066 107 T CA 0.204 62.312 62.100 0.013 0.000 1.012 107 T CB 1.347 70.174 68.868 -0.068 0.000 1.184 107 T HN 0.567 nan 8.240 nan 0.000 0.522 108 S N 0.918 116.725 115.700 0.178 0.000 2.387 108 S HA -0.178 4.292 4.470 -0.000 0.000 0.230 108 S C 1.879 176.565 174.600 0.144 0.000 1.035 108 S CA 1.687 59.985 58.200 0.164 0.000 1.014 108 S CB -0.302 63.006 63.200 0.180 0.000 0.836 108 S HN 0.749 nan 8.310 nan 0.000 0.466 109 Q N 0.860 120.660 119.800 -0.001 0.000 2.119 109 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 109 Q C 1.217 177.148 176.000 -0.115 0.000 0.972 109 Q CA 1.337 57.052 55.803 -0.147 0.000 0.847 109 Q CB -0.080 28.132 28.738 -0.877 0.000 0.903 109 Q HN 0.379 nan 8.270 nan 0.000 0.433 110 D N 0.107 120.452 120.400 -0.092 0.000 2.103 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 110 D C 1.885 177.958 176.300 -0.378 0.000 0.997 110 D CA 1.695 55.655 54.000 -0.067 0.000 0.833 110 D CB -0.542 40.353 40.800 0.159 0.000 0.961 110 D HN 0.267 nan 8.370 nan 0.000 0.447 111 V N 0.603 120.162 119.914 -0.591 0.000 2.379 111 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 111 V C 2.290 178.155 176.094 -0.382 0.000 1.044 111 V CA 1.069 62.783 62.300 -0.977 0.000 1.036 111 V CB -0.397 31.006 31.823 -0.701 0.000 0.664 111 V HN 0.136 nan 8.190 nan 0.000 0.453 112 I N 0.512 121.007 120.570 -0.124 0.000 2.163 112 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 112 I C 2.296 178.458 176.117 0.076 0.000 1.085 112 I CA 2.216 63.515 61.300 -0.001 0.000 1.347 112 I CB -0.484 37.610 38.000 0.157 0.000 1.044 112 I HN 0.337 nan 8.210 nan 0.000 0.408 113 D N -0.115 120.370 120.400 0.141 0.000 2.234 113 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 113 D C 2.180 178.587 176.300 0.179 0.000 0.962 113 D CA 1.042 55.162 54.000 0.199 0.000 0.855 113 D CB -0.047 40.761 40.800 0.013 0.000 0.951 113 D HN 0.242 nan 8.370 nan 0.000 0.500 114 T N -0.604 113.985 114.554 0.059 0.000 2.770 114 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 114 T C 1.983 176.755 174.700 0.121 0.000 1.039 114 T CA 1.343 63.526 62.100 0.139 0.000 1.142 114 T CB -0.259 68.692 68.868 0.138 0.000 0.868 114 T HN 0.039 nan 8.240 nan 0.000 0.435 115 S N 1.119 116.840 115.700 0.035 0.000 2.372 115 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 115 S C 2.047 176.664 174.600 0.028 0.000 1.044 115 S CA 1.424 59.635 58.200 0.019 0.000 1.050 115 S CB -0.587 62.593 63.200 -0.033 0.000 0.901 115 S HN 0.317 nan 8.310 nan 0.000 0.447 116 L N 1.446 122.715 121.223 0.075 0.000 2.012 116 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 116 L C 2.368 179.316 176.870 0.131 0.000 1.073 116 L CA 2.097 57.008 54.840 0.119 0.000 0.748 116 L CB -0.756 41.437 42.059 0.223 0.000 0.891 116 L HN 0.310 nan 8.230 nan 0.000 0.431 117 M N -0.965 118.758 119.600 0.206 0.000 2.108 117 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 117 M C 2.365 178.698 176.300 0.054 0.000 1.066 117 M CA 1.715 57.148 55.300 0.221 0.000 1.107 117 M CB -1.214 31.588 32.600 0.336 0.000 1.356 117 M HN 0.324 nan 8.290 nan 0.000 0.406 118 L N -0.879 120.361 121.223 0.028 0.000 2.046 118 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 118 L C 2.514 179.295 176.870 -0.148 0.000 1.077 118 L CA 1.345 56.156 54.840 -0.049 0.000 0.747 118 L CB -0.483 41.571 42.059 -0.007 0.000 0.896 118 L HN 0.291 nan 8.230 nan 0.000 0.432 119 R N -0.550 119.861 120.500 -0.148 0.000 2.193 119 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 119 R C 2.222 178.364 176.300 -0.263 0.000 1.055 119 R CA 0.570 56.526 56.100 -0.239 0.000 0.995 119 R CB -0.123 29.992 30.300 -0.308 0.000 0.893 119 R HN 0.293 nan 8.270 nan 0.000 0.459 120 L N 0.962 122.067 121.223 -0.196 0.000 2.056 120 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 120 L C 2.605 179.117 176.870 -0.596 0.000 1.078 120 L CA 1.320 56.054 54.840 -0.177 0.000 0.749 120 L CB -0.337 41.716 42.059 -0.011 0.000 0.901 120 L HN 0.157 nan 8.230 nan 0.000 0.433 121 K N 0.416 120.202 120.400 -1.024 0.000 2.009 121 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 121 K C 2.172 178.457 176.600 -0.526 0.000 1.049 121 K CA 1.785 57.302 56.287 -1.284 0.000 0.929 121 K CB -0.110 31.896 32.500 -0.823 0.000 0.714 121 K HN 0.167 nan 8.250 nan 0.000 0.440 122 M N 0.216 119.624 119.600 -0.319 0.000 2.149 122 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 122 M C 2.325 178.559 176.300 -0.111 0.000 1.064 122 M CA 1.795 56.990 55.300 -0.174 0.000 1.102 122 M CB -0.284 32.226 32.600 -0.150 0.000 1.369 122 M HN 0.300 nan 8.290 nan 0.000 0.408 123 A N 0.190 122.946 122.820 -0.105 0.000 1.930 123 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 123 A C 2.360 180.011 177.584 0.110 0.000 1.175 123 A CA 1.738 53.792 52.037 0.029 0.000 0.627 123 A CB -0.805 18.268 19.000 0.122 0.000 0.815 123 A HN 0.493 nan 8.150 nan 0.000 0.443 124 A N -0.411 122.475 122.820 0.110 0.000 1.968 124 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 124 A C 1.901 179.580 177.584 0.158 0.000 1.169 124 A CA 1.388 53.579 52.037 0.256 0.000 0.638 124 A CB -0.383 18.889 19.000 0.453 0.000 0.812 124 A HN 0.611 nan 8.150 nan 0.000 0.446 125 E N -0.071 120.165 120.200 0.061 0.000 2.031 125 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 125 E C 1.874 178.508 176.600 0.056 0.000 0.994 125 E CA 1.358 57.790 56.400 0.053 0.000 0.800 125 E CB -0.323 29.381 29.700 0.006 0.000 0.752 125 E HN 0.679 nan 8.360 nan 0.000 0.447 126 I N 1.108 121.702 120.570 0.040 0.000 2.185 126 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 126 I C 2.434 178.586 176.117 0.059 0.000 1.088 126 I CA 1.222 62.545 61.300 0.039 0.000 1.347 126 I CB -0.340 37.678 38.000 0.029 0.000 1.041 126 I HN 0.162 nan 8.210 nan 0.000 0.415 127 I N 0.534 121.156 120.570 0.087 0.000 2.202 127 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 127 I C 2.847 179.022 176.117 0.097 0.000 1.091 127 I CA 1.259 62.615 61.300 0.094 0.000 1.368 127 I CB -0.472 37.599 38.000 0.118 0.000 1.058 127 I HN 0.199 nan 8.210 nan 0.000 0.410 128 A N 0.586 123.474 122.820 0.114 0.000 1.865 128 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 128 A C 2.378 180.016 177.584 0.090 0.000 1.191 128 A CA 2.643 54.746 52.037 0.110 0.000 0.623 128 A CB -1.209 17.865 19.000 0.123 0.000 0.826 128 A HN 0.385 nan 8.150 nan 0.000 0.444 129 T N -0.294 114.306 114.554 0.077 0.000 2.684 129 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 129 T C 2.052 176.801 174.700 0.082 0.000 1.036 129 T CA 1.678 63.819 62.100 0.068 0.000 1.148 129 T CB -0.283 68.611 68.868 0.042 0.000 0.863 129 T HN 0.504 nan 8.240 nan 0.000 0.436 130 R N 0.101 120.642 120.500 0.069 0.000 2.096 130 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 130 R C 2.338 178.701 176.300 0.104 0.000 1.127 130 R CA 0.855 57.002 56.100 0.078 0.000 0.968 130 R CB -0.511 29.823 30.300 0.055 0.000 0.861 130 R HN 0.208 nan 8.270 nan 0.000 0.440 131 L N 0.324 121.600 121.223 0.089 0.000 2.027 131 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 131 L C 2.201 179.113 176.870 0.069 0.000 1.074 131 L CA 2.021 56.909 54.840 0.080 0.000 0.745 131 L CB -1.330 40.782 42.059 0.089 0.000 0.898 131 L HN 0.198 nan 8.230 nan 0.000 0.433 132 G N -1.633 107.214 108.800 0.079 0.000 2.446 132 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 132 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 132 G C 1.720 176.659 174.900 0.066 0.000 1.168 132 G CA 0.948 46.087 45.100 0.066 0.000 0.771 132 G HN 0.584 nan 8.290 nan 0.000 0.551 133 H N -0.055 119.022 119.070 0.012 0.000 2.389 133 H HA 0.014 4.569 4.556 -0.000 0.000 0.299 133 H C 2.495 177.821 175.328 -0.004 0.000 1.081 133 H CA 1.362 57.413 56.048 0.006 0.000 1.345 133 H CB 0.037 29.805 29.762 0.010 0.000 1.393 133 H HN 0.280 nan 8.280 nan 0.000 0.520 134 L N 0.964 122.225 121.223 0.064 0.000 2.093 134 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 134 L C 2.351 179.174 176.870 -0.078 0.000 1.085 134 L CA 1.142 55.975 54.840 -0.012 0.000 0.755 134 L CB -0.698 41.367 42.059 0.010 0.000 0.904 134 L HN 0.214 nan 8.230 nan 0.000 0.435 135 I N -0.197 120.340 120.570 -0.054 0.000 2.208 135 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 135 I C 2.009 178.079 176.117 -0.079 0.000 1.097 135 I CA 1.427 62.691 61.300 -0.061 0.000 1.363 135 I CB -0.506 37.474 38.000 -0.033 0.000 1.051 135 I HN 0.296 nan 8.210 nan 0.000 0.413 136 D N 0.237 120.574 120.400 -0.104 0.000 2.117 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 136 D C 2.228 178.441 176.300 -0.145 0.000 0.987 136 D CA 1.608 55.531 54.000 -0.129 0.000 0.829 136 D CB -0.393 40.303 40.800 -0.173 0.000 0.961 136 D HN 0.287 nan 8.370 nan 0.000 0.460 137 T N 1.259 115.699 114.554 -0.189 0.000 2.674 137 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 137 T C 1.877 176.528 174.700 -0.082 0.000 1.039 137 T CA 0.466 62.482 62.100 -0.141 0.000 1.150 137 T CB -0.217 68.577 68.868 -0.124 0.000 0.864 137 T HN 0.001 nan 8.240 nan 0.000 0.427 138 L N 1.208 122.376 121.223 -0.092 0.000 2.131 138 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 138 L C 2.701 179.560 176.870 -0.018 0.000 1.092 138 L CA 1.423 56.224 54.840 -0.066 0.000 0.759 138 L CB -1.441 40.545 42.059 -0.123 0.000 0.903 138 L HN 0.373 nan 8.230 nan 0.000 0.435 139 G N -1.343 107.433 108.800 -0.041 0.000 2.403 139 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 139 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 139 G C 1.276 176.159 174.900 -0.029 0.000 1.154 139 G CA 0.519 45.599 45.100 -0.034 0.000 0.784 139 G HN 0.316 nan 8.290 nan 0.000 0.538 140 D N 0.566 120.945 120.400 -0.034 0.000 2.144 140 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 140 D C 2.611 178.908 176.300 -0.006 0.000 0.984 140 D CA 0.345 54.329 54.000 -0.025 0.000 0.834 140 D CB -0.153 40.627 40.800 -0.033 0.000 0.955 140 D HN 0.261 nan 8.370 nan 0.000 0.465 141 L N 0.577 121.807 121.223 0.013 0.000 2.017 141 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 141 L C 2.536 179.427 176.870 0.035 0.000 1.073 141 L CA 1.178 56.045 54.840 0.045 0.000 0.745 141 L CB -0.519 41.597 42.059 0.096 0.000 0.894 141 L HN -0.002 nan 8.230 nan 0.000 0.432 142 A N 0.292 123.125 122.820 0.021 0.000 1.902 142 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 142 A C 2.428 179.975 177.584 -0.063 0.000 1.181 142 A CA 2.073 54.098 52.037 -0.021 0.000 0.623 142 A CB -0.597 18.383 19.000 -0.034 0.000 0.818 142 A HN 0.544 nan 8.150 nan 0.000 0.443 143 S N -0.674 114.996 115.700 -0.051 0.000 2.481 143 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 143 S C 1.859 176.429 174.600 -0.050 0.000 0.996 143 S CA 0.914 59.075 58.200 -0.064 0.000 0.942 143 S CB -0.228 62.946 63.200 -0.042 0.000 0.768 143 S HN 0.688 nan 8.310 nan 0.000 0.520 144 R N 1.336 121.821 120.500 -0.026 0.000 2.057 144 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 144 R C 0.647 176.941 176.300 -0.009 0.000 1.136 144 R CA 1.420 57.515 56.100 -0.009 0.000 0.968 144 R CB -0.012 30.293 30.300 0.008 0.000 0.863 144 R HN 0.219 nan 8.270 nan 0.000 0.433 145 D N -0.750 119.645 120.400 -0.008 0.000 2.398 145 D HA 0.116 4.756 4.640 -0.000 0.000 0.210 145 D C 1.291 177.577 176.300 -0.023 0.000 1.094 145 D CA 0.302 54.306 54.000 0.006 0.000 0.839 145 D CB 0.925 41.748 40.800 0.039 0.000 0.963 145 D HN 0.455 nan 8.370 nan 0.000 0.506 146 G N 0.158 108.899 108.800 -0.098 0.000 2.442 146 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 146 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 146 G C 1.154 175.961 174.900 -0.155 0.000 1.141 146 G CA 0.748 45.748 45.100 -0.167 0.000 0.763 146 G HN 0.414 nan 8.290 nan 0.000 0.554 147 H N -0.048 119.021 119.070 -0.001 0.000 2.547 147 H HA 0.225 4.781 4.556 -0.000 0.000 0.266 147 H C 0.580 175.907 175.328 -0.002 0.000 0.988 147 H CA -0.163 55.883 56.048 -0.004 0.000 1.147 147 H CB 0.307 30.067 29.762 -0.003 0.000 1.365 147 H HN 0.223 nan 8.280 nan 0.000 0.589 148 K N 2.040 122.493 120.400 0.088 0.000 2.270 148 K HA 0.148 4.468 4.320 -0.000 0.000 0.276 148 K C -2.567 174.060 176.600 0.044 0.000 1.023 148 K CA -1.932 54.392 56.287 0.061 0.000 0.955 148 K CB 0.667 33.197 32.500 0.050 0.000 0.975 148 K HN -0.007 nan 8.250 nan 0.000 0.471 149 P HA 0.178 nan 4.420 nan 0.000 0.274 149 P C -0.791 176.523 177.300 0.023 0.000 1.231 149 P CA -0.162 62.950 63.100 0.021 0.000 0.790 149 P CB 0.668 32.376 31.700 0.013 0.000 0.951 150 L N 0.908 122.137 121.223 0.010 0.000 2.409 150 L HA 0.386 4.726 4.340 -0.000 0.000 0.262 150 L C -0.038 176.820 176.870 -0.020 0.000 0.992 150 L CA -0.667 54.187 54.840 0.023 0.000 0.817 150 L CB 2.444 44.522 42.059 0.032 0.000 1.350 150 L HN 0.208 nan 8.230 nan 0.000 0.411 151 T N 1.436 115.972 114.554 -0.031 0.000 2.794 151 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 151 T C 0.456 174.975 174.700 -0.302 0.000 0.949 151 T CA -0.290 61.694 62.100 -0.194 0.000 1.101 151 T CB 1.113 69.824 68.868 -0.262 0.000 0.905 151 T HN 0.699 nan 8.240 nan 0.000 0.516 152 G N 2.131 110.753 108.800 -0.297 0.000 2.491 152 G HA2 0.384 4.344 3.960 -0.000 0.000 0.242 152 G HA3 0.384 4.344 3.960 -0.000 0.000 0.242 152 G C -1.217 173.397 174.900 -0.477 0.000 1.266 152 G CA -0.234 44.723 45.100 -0.238 0.000 0.844 152 G HN 0.687 nan 8.290 nan 0.000 0.571 153 Y N 0.141 120.448 120.300 0.012 0.000 2.326 153 Y HA 0.466 5.016 4.550 0.000 0.000 0.329 153 Y C 0.561 176.469 175.900 0.015 0.000 0.973 153 Y CA -0.812 57.297 58.100 0.016 0.000 1.162 153 Y CB 2.309 40.783 38.460 0.023 0.000 1.147 153 Y HN 0.685 nan 8.280 nan 0.000 0.456 154 T N 0.284 114.911 114.554 0.122 0.000 2.824 154 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 154 T C -0.170 174.578 174.700 0.079 0.000 0.993 154 T CA -1.131 61.017 62.100 0.080 0.000 0.967 154 T CB 1.204 70.093 68.868 0.035 0.000 0.960 154 T HN 0.733 nan 8.240 nan 0.000 0.441 155 R N 3.400 123.940 120.500 0.068 0.000 3.251 155 R HA -0.166 4.174 4.340 -0.000 0.000 0.249 155 R C 0.293 176.630 176.300 0.062 0.000 0.949 155 R CA 0.391 56.524 56.100 0.054 0.000 0.645 155 R CB -1.712 28.611 30.300 0.039 0.000 1.065 155 R HN 0.845 nan 8.270 nan 0.000 0.452 156 M N -2.625 117.020 119.600 0.076 0.000 2.703 156 M HA -0.255 4.224 4.480 -0.000 0.000 0.186 156 M C -0.185 176.185 176.300 0.117 0.000 0.582 156 M CA 1.688 57.033 55.300 0.076 0.000 0.578 156 M CB -1.610 31.012 32.600 0.035 0.000 2.115 156 M HN 0.452 nan 8.290 nan 0.000 0.611 157 Q N -0.774 119.120 119.800 0.157 0.000 2.433 157 Q HA 0.787 5.127 4.340 -0.000 0.000 0.279 157 Q C -0.081 176.042 176.000 0.205 0.000 1.105 157 Q CA -0.291 55.613 55.803 0.168 0.000 0.815 157 Q CB 2.034 30.822 28.738 0.083 0.000 1.403 157 Q HN 0.371 nan 8.270 nan 0.000 0.435 158 A N 0.768 123.668 122.820 0.133 0.000 2.492 158 A HA 0.518 4.838 4.320 -0.000 0.000 0.254 158 A C -0.156 177.340 177.584 -0.147 0.000 1.091 158 A CA 0.528 52.485 52.037 -0.133 0.000 0.768 158 A CB -0.116 18.844 19.000 -0.067 0.000 1.028 158 A HN 0.679 nan 8.150 nan 0.000 0.498 159 A N 2.585 125.254 122.820 -0.252 0.000 2.373 159 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 159 A C 0.426 177.918 177.584 -0.154 0.000 1.171 159 A CA -0.523 51.425 52.037 -0.148 0.000 0.922 159 A CB 0.120 19.051 19.000 -0.114 0.000 1.400 159 A HN 1.385 nan 8.150 nan 0.000 0.474 160 I N -1.277 119.232 120.570 -0.101 0.000 3.060 160 I HA 0.521 4.691 4.170 -0.000 0.000 0.285 160 I C 0.731 176.789 176.117 -0.098 0.000 1.190 160 I CA -0.267 60.982 61.300 -0.085 0.000 1.363 160 I CB 0.106 38.073 38.000 -0.056 0.000 1.396 160 I HN 0.555 nan 8.210 nan 0.000 0.607 161 G N 3.880 112.634 108.800 -0.077 0.000 2.378 161 G HA2 0.480 4.440 3.960 -0.000 0.000 0.255 161 G HA3 0.480 4.440 3.960 -0.000 0.000 0.255 161 G C -0.163 174.705 174.900 -0.053 0.000 1.270 161 G CA -0.699 44.359 45.100 -0.069 0.000 0.876 161 G HN 0.823 nan 8.290 nan 0.000 0.521 162 I N -0.168 120.371 120.570 -0.052 0.000 4.030 162 I HA 0.878 5.048 4.170 -0.000 0.000 0.248 162 I C 0.438 176.540 176.117 -0.025 0.000 1.284 162 I CA -1.049 60.227 61.300 -0.040 0.000 1.223 162 I CB 1.785 39.755 38.000 -0.050 0.000 1.446 162 I HN 0.509 nan 8.210 nan 0.000 0.519 163 T N -2.001 112.537 114.554 -0.025 0.000 2.916 163 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 163 T C 0.727 175.403 174.700 -0.040 0.000 1.064 163 T CA -0.674 61.419 62.100 -0.012 0.000 1.011 163 T CB 1.776 70.653 68.868 0.015 0.000 1.152 163 T HN 0.357 nan 8.240 nan 0.000 0.510 164 V N 1.650 121.548 119.914 -0.027 0.000 2.324 164 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 164 V C 3.139 179.167 176.094 -0.110 0.000 1.060 164 V CA 2.693 64.967 62.300 -0.044 0.000 1.042 164 V CB -1.516 30.308 31.823 0.003 0.000 0.650 164 V HN 1.072 nan 8.190 nan 0.000 0.450 165 A N -0.297 122.462 122.820 -0.102 0.000 1.972 165 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 165 A C 1.978 179.471 177.584 -0.153 0.000 1.169 165 A CA 1.873 53.835 52.037 -0.126 0.000 0.635 165 A CB -0.541 18.389 19.000 -0.116 0.000 0.810 165 A HN 0.593 nan 8.150 nan 0.000 0.446 166 D N -0.446 119.875 120.400 -0.132 0.000 2.097 166 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 166 D C 2.084 178.252 176.300 -0.221 0.000 0.989 166 D CA 1.747 55.664 54.000 -0.139 0.000 0.827 166 D CB -0.333 40.410 40.800 -0.093 0.000 0.966 166 D HN 0.564 nan 8.370 nan 0.000 0.456 167 R N 1.144 121.473 120.500 -0.284 0.000 2.092 167 R HA -0.000 4.340 4.340 -0.000 0.000 0.231 167 R C 1.939 177.694 176.300 -0.908 0.000 1.119 167 R CA 1.557 57.381 56.100 -0.460 0.000 0.970 167 R CB -0.307 29.773 30.300 -0.367 0.000 0.864 167 R HN 0.069 nan 8.270 nan 0.000 0.440 168 A N 0.160 122.491 122.820 -0.816 0.000 2.167 168 A HA 0.191 4.510 4.320 -0.000 0.000 0.214 168 A C 2.205 179.563 177.584 -0.377 0.000 1.151 168 A CA 0.932 52.490 52.037 -0.799 0.000 0.735 168 A CB -0.521 18.298 19.000 -0.301 0.000 0.802 168 A HN 0.508 nan 8.150 nan 0.000 0.467 169 A N -0.282 122.357 122.820 -0.302 0.000 1.972 169 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 169 A C 2.233 179.721 177.584 -0.159 0.000 1.169 169 A CA 1.671 53.603 52.037 -0.176 0.000 0.635 169 A CB -0.997 17.920 19.000 -0.138 0.000 0.810 169 A HN 0.661 nan 8.150 nan 0.000 0.446 170 G N -1.762 106.888 108.800 -0.250 0.000 2.484 170 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 170 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 170 G C 1.277 176.198 174.900 0.034 0.000 1.130 170 G CA 0.747 45.767 45.100 -0.133 0.000 0.784 170 G HN 0.592 nan 8.290 nan 0.000 0.543 171 W N 0.482 121.778 121.300 -0.007 0.000 2.488 171 W HA 0.293 4.952 4.660 -0.000 0.000 0.304 171 W C 2.334 178.779 176.519 -0.124 0.000 1.175 171 W CA -0.158 57.153 57.345 -0.057 0.000 1.365 171 W CB -1.023 28.369 29.460 -0.113 0.000 1.131 171 W HN 0.150 nan 8.180 nan 0.000 0.520 172 I N 0.744 121.361 120.570 0.078 0.000 2.277 172 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 172 I C 2.656 178.744 176.117 -0.048 0.000 1.094 172 I CA 1.405 62.700 61.300 -0.008 0.000 1.393 172 I CB -1.157 36.830 38.000 -0.021 0.000 1.078 172 I HN -0.191 nan 8.210 nan 0.000 0.417 173 A N 1.582 124.371 122.820 -0.052 0.000 1.917 173 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 173 A C -0.072 177.448 177.584 -0.107 0.000 1.182 173 A CA 1.997 53.995 52.037 -0.066 0.000 0.633 173 A CB -1.942 17.026 19.000 -0.054 0.000 0.819 173 A HN 0.319 nan 8.150 nan 0.000 0.448 174 P HA 0.020 nan 4.420 nan 0.000 0.224 174 P C 1.372 178.287 177.300 -0.642 0.000 1.157 174 P CA 0.459 63.375 63.100 -0.308 0.000 0.799 174 P CB -0.092 31.470 31.700 -0.230 0.000 0.809 175 L N -0.319 120.671 121.223 -0.389 0.000 2.083 175 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 175 L C 2.359 179.139 176.870 -0.150 0.000 1.083 175 L CA 1.530 56.203 54.840 -0.279 0.000 0.752 175 L CB -0.774 41.229 42.059 -0.094 0.000 0.899 175 L HN 0.015 nan 8.230 nan 0.000 0.433 176 E N -0.172 119.956 120.200 -0.120 0.000 2.072 176 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 176 E C 2.358 178.939 176.600 -0.031 0.000 0.985 176 E CA 0.853 57.222 56.400 -0.051 0.000 0.801 176 E CB 0.066 29.741 29.700 -0.043 0.000 0.750 176 E HN 0.360 nan 8.360 nan 0.000 0.452 177 R N -0.210 120.244 120.500 -0.076 0.000 2.115 177 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 177 R C 2.129 178.496 176.300 0.112 0.000 1.111 177 R CA 0.989 57.089 56.100 -0.001 0.000 0.976 177 R CB -0.169 30.123 30.300 -0.013 0.000 0.870 177 R HN 0.289 nan 8.270 nan 0.000 0.445 178 H N 0.554 119.640 119.070 0.027 0.000 2.389 178 H HA -0.065 4.491 4.556 0.000 0.000 0.299 178 H C 2.041 177.394 175.328 0.041 0.000 1.081 178 H CA 0.737 56.801 56.048 0.026 0.000 1.345 178 H CB -0.277 29.496 29.762 0.019 0.000 1.393 178 H HN 0.122 nan 8.280 nan 0.000 0.520 179 L N -0.005 121.317 121.223 0.165 0.000 2.093 179 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 179 L C 2.184 179.122 176.870 0.113 0.000 1.085 179 L CA 0.756 55.669 54.840 0.122 0.000 0.755 179 L CB -0.161 41.948 42.059 0.083 0.000 0.904 179 L HN 0.206 nan 8.230 nan 0.000 0.435 180 L N 0.181 121.463 121.223 0.098 0.000 2.027 180 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 180 L C 2.656 179.590 176.870 0.106 0.000 1.074 180 L CA 1.702 56.594 54.840 0.087 0.000 0.745 180 L CB -0.696 41.402 42.059 0.066 0.000 0.898 180 L HN 0.134 nan 8.230 nan 0.000 0.433 181 R N -1.057 119.515 120.500 0.119 0.000 2.105 181 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 181 R C 2.316 178.711 176.300 0.158 0.000 1.135 181 R CA 1.479 57.652 56.100 0.121 0.000 0.967 181 R CB -0.434 29.925 30.300 0.099 0.000 0.861 181 R HN 0.372 nan 8.270 nan 0.000 0.442 182 L N 0.796 122.118 121.223 0.165 0.000 2.044 182 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 182 L C 1.870 178.897 176.870 0.262 0.000 1.075 182 L CA 1.561 56.536 54.840 0.226 0.000 0.747 182 L CB -0.109 42.070 42.059 0.199 0.000 0.903 182 L HN 0.226 nan 8.230 nan 0.000 0.435 183 E N -1.107 119.205 120.200 0.187 0.000 2.204 183 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 183 E C 1.862 178.538 176.600 0.127 0.000 0.989 183 E CA 1.525 58.018 56.400 0.154 0.000 0.824 183 E CB 0.035 29.802 29.700 0.113 0.000 0.756 183 E HN 0.510 nan 8.360 nan 0.000 0.477 184 T N 0.776 115.406 114.554 0.127 0.000 2.737 184 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 184 T C 1.478 176.230 174.700 0.086 0.000 1.038 184 T CA 0.783 62.939 62.100 0.093 0.000 1.144 184 T CB -0.335 68.589 68.868 0.093 0.000 0.866 184 T HN 0.164 nan 8.240 nan 0.000 0.434 185 F N 2.142 122.090 119.950 -0.002 0.000 2.216 185 F HA 0.087 4.614 4.527 -0.000 0.000 0.300 185 F C 2.357 178.056 175.800 -0.169 0.000 1.085 185 F CA 0.694 58.644 58.000 -0.083 0.000 1.326 185 F CB -0.372 38.609 39.000 -0.031 0.000 1.027 185 F HN 0.138 nan 8.300 nan 0.000 0.497 186 A N -0.283 122.568 122.820 0.053 0.000 2.119 186 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 186 A C 2.100 179.685 177.584 0.003 0.000 1.153 186 A CA 1.134 53.248 52.037 0.129 0.000 0.692 186 A CB -0.529 18.673 19.000 0.337 0.000 0.799 186 A HN 0.554 nan 8.150 nan 0.000 0.458 187 Q N -0.427 119.332 119.800 -0.068 0.000 1.990 187 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 187 Q C 1.303 177.207 176.000 -0.160 0.000 0.980 187 Q CA 1.719 57.476 55.803 -0.077 0.000 0.832 187 Q CB -0.217 28.486 28.738 -0.057 0.000 0.897 187 Q HN 0.663 nan 8.270 nan 0.000 0.427 188 N N -0.797 117.726 118.700 -0.296 0.000 2.414 188 N HA 0.036 4.776 4.740 -0.000 0.000 0.177 188 N C 1.486 176.671 175.510 -0.542 0.000 1.062 188 N CA 0.808 53.659 53.050 -0.330 0.000 0.890 188 N CB 0.022 38.346 38.487 -0.273 0.000 1.070 188 N HN 0.244 nan 8.380 nan 0.000 0.454 189 G N -0.201 107.986 108.800 -1.023 0.000 2.421 189 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 189 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 189 G C -0.139 174.086 174.900 -1.125 0.000 1.143 189 G CA 0.172 44.288 45.100 -1.639 0.000 0.784 189 G HN 0.126 nan 8.290 nan 0.000 0.541 190 F N 1.736 121.422 119.950 -0.439 0.000 2.405 190 F HA 0.661 5.188 4.527 -0.000 0.000 0.358 190 F C 0.594 176.323 175.800 -0.119 0.000 1.151 190 F CA -1.335 56.535 58.000 -0.217 0.000 1.161 190 F CB 0.777 39.693 39.000 -0.140 0.000 1.245 190 F HN 0.120 nan 8.300 nan 0.000 0.545 191 A N 3.409 126.270 122.820 0.068 0.000 2.355 191 A HA 0.710 5.030 4.320 -0.000 0.000 0.324 191 A C -1.027 176.799 177.584 0.403 0.000 1.117 191 A CA -0.880 51.234 52.037 0.128 0.000 0.785 191 A CB 1.126 20.058 19.000 -0.114 0.000 1.254 191 A HN 0.659 nan 8.150 nan 0.000 0.453 192 L N 1.015 122.447 121.223 0.349 0.000 2.477 192 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 192 L C 0.294 177.436 176.870 0.454 0.000 1.157 192 L CA 0.490 55.547 54.840 0.361 0.000 0.889 192 L CB 0.488 42.686 42.059 0.230 0.000 1.158 192 L HN 0.738 nan 8.230 nan 0.000 0.473 193 Q N 4.656 124.631 119.800 0.292 0.000 2.349 193 Q HA 0.381 4.721 4.340 -0.000 0.000 0.254 193 Q C -1.622 174.492 176.000 0.190 0.000 0.980 193 Q CA 0.167 55.916 55.803 -0.089 0.000 0.924 193 Q CB 0.491 28.948 28.738 -0.469 0.000 1.209 193 Q HN 0.547 nan 8.270 nan 0.000 0.445 194 F N 3.596 123.505 119.950 -0.069 0.000 3.167 194 F HA 0.520 5.047 4.527 -0.000 0.000 0.389 194 F C 0.118 175.865 175.800 -0.087 0.000 1.233 194 F CA -0.521 57.493 58.000 0.023 0.000 1.238 194 F CB 0.958 40.008 39.000 0.083 0.000 1.971 194 F HN 0.600 nan 8.300 nan 0.000 0.651 195 G N 1.240 109.833 108.800 -0.346 0.000 2.833 195 G HA2 0.450 4.410 3.960 -0.000 0.000 0.214 195 G HA3 0.450 4.410 3.960 -0.000 0.000 0.214 195 G C 0.713 175.425 174.900 -0.314 0.000 1.075 195 G CA 0.332 45.180 45.100 -0.420 0.000 0.799 195 G HN 1.324 nan 8.290 nan 0.000 0.541 196 G N -0.365 108.263 108.800 -0.286 0.000 2.796 196 G HA2 0.196 4.156 3.960 -0.000 0.000 0.226 196 G HA3 0.196 4.156 3.960 -0.000 0.000 0.226 196 G C 1.236 176.064 174.900 -0.120 0.000 1.381 196 G CA 0.388 45.338 45.100 -0.250 0.000 0.867 196 G HN 1.245 nan 8.290 nan 0.000 0.552 197 A N -0.723 122.016 122.820 -0.134 0.000 1.894 197 A HA 0.126 4.446 4.320 -0.000 0.000 0.220 197 A C 2.665 180.202 177.584 -0.078 0.000 1.237 197 A CA 4.288 56.267 52.037 -0.097 0.000 0.660 197 A CB -0.775 18.172 19.000 -0.088 0.000 0.835 197 A HN 2.600 nan 8.150 nan 0.000 0.461 198 A N -3.340 119.439 122.820 -0.068 0.000 2.508 198 A HA 0.491 4.811 4.320 -0.000 0.000 0.257 198 A C 1.470 179.037 177.584 -0.028 0.000 1.226 198 A CA 0.907 52.916 52.037 -0.047 0.000 0.947 198 A CB -0.265 18.704 19.000 -0.051 0.000 1.079 198 A HN 2.179 nan 8.150 nan 0.000 0.531 199 G N -0.650 108.128 108.800 -0.036 0.000 2.134 199 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.209 199 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.209 199 G C 0.646 175.456 174.900 -0.150 0.000 0.993 199 G CA 1.055 46.094 45.100 -0.102 0.000 0.669 199 G HN 1.273 nan 8.290 nan 0.000 0.519 200 T N -1.863 112.605 114.554 -0.143 0.000 3.043 200 T HA 0.502 4.852 4.350 -0.000 0.000 0.272 200 T C 1.211 175.813 174.700 -0.163 0.000 0.990 200 T CA 0.510 62.532 62.100 -0.131 0.000 0.897 200 T CB 0.135 68.947 68.868 -0.095 0.000 1.111 200 T HN 1.177 nan 8.240 nan 0.000 0.529 201 L N 2.236 123.318 121.223 -0.235 0.000 3.678 201 L HA -0.197 4.143 4.340 -0.000 0.000 0.425 201 L C 1.930 178.667 176.870 -0.221 0.000 1.240 201 L CA 0.798 55.454 54.840 -0.306 0.000 0.876 201 L CB -1.220 40.637 42.059 -0.338 0.000 1.766 201 L HN 0.547 nan 8.230 nan 0.000 0.917 202 E N 0.456 120.544 120.200 -0.187 0.000 2.268 202 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 202 E C 1.258 177.781 176.600 -0.129 0.000 0.995 202 E CA 1.070 57.392 56.400 -0.131 0.000 0.836 202 E CB 0.097 29.735 29.700 -0.105 0.000 0.763 202 E HN 0.512 nan 8.360 nan 0.000 0.491 203 K N 0.564 120.836 120.400 -0.214 0.000 2.555 203 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 203 K C 1.672 178.207 176.600 -0.108 0.000 1.032 203 K CA 0.330 56.467 56.287 -0.249 0.000 1.004 203 K CB 0.204 32.297 32.500 -0.677 0.000 0.804 203 K HN 0.330 nan 8.250 nan 0.000 0.496 204 L N -1.387 119.787 121.223 -0.083 0.000 2.858 204 L HA 0.177 4.517 4.340 -0.000 0.000 0.251 204 L C 1.298 178.170 176.870 0.002 0.000 1.149 204 L CA 0.051 54.890 54.840 -0.002 0.000 0.955 204 L CB -0.071 41.987 42.059 -0.002 0.000 1.289 204 L HN 0.174 nan 8.230 nan 0.000 0.542 205 G N 2.610 111.400 108.800 -0.015 0.000 2.685 205 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.329 205 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.329 205 G C 0.244 175.136 174.900 -0.013 0.000 1.271 205 G CA 1.042 46.135 45.100 -0.012 0.000 1.003 205 G HN 0.545 nan 8.290 nan 0.000 0.549 206 D N 0.763 121.160 120.400 -0.005 0.000 2.328 206 D HA 0.208 4.848 4.640 -0.000 0.000 0.221 206 D C 1.373 177.673 176.300 -0.000 0.000 1.072 206 D CA 0.556 54.553 54.000 -0.005 0.000 0.850 206 D CB -0.122 40.675 40.800 -0.005 0.000 0.922 206 D HN 0.477 nan 8.370 nan 0.000 0.516 207 N N 0.216 118.918 118.700 0.004 0.000 2.336 207 N HA 0.185 4.925 4.740 -0.000 0.000 0.189 207 N C 1.616 177.140 175.510 0.024 0.000 1.113 207 N CA 0.281 53.336 53.050 0.008 0.000 0.858 207 N CB 0.326 38.816 38.487 0.006 0.000 0.970 207 N HN 0.183 nan 8.380 nan 0.000 0.471 208 A N 0.637 123.470 122.820 0.021 0.000 1.877 208 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 208 A C 2.335 179.964 177.584 0.076 0.000 1.186 208 A CA 1.855 53.919 52.037 0.044 0.000 0.620 208 A CB -1.244 17.748 19.000 -0.014 0.000 0.822 208 A HN 0.362 nan 8.150 nan 0.000 0.443 209 G N -0.480 108.343 108.800 0.039 0.000 2.446 209 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 209 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 209 G C 1.780 176.700 174.900 0.033 0.000 1.168 209 G CA 1.705 46.827 45.100 0.037 0.000 0.771 209 G HN 0.840 nan 8.290 nan 0.000 0.551 210 A N 0.057 122.888 122.820 0.018 0.000 1.877 210 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 210 A C 2.633 180.211 177.584 -0.010 0.000 1.186 210 A CA 1.966 54.003 52.037 -0.000 0.000 0.620 210 A CB -0.736 18.258 19.000 -0.010 0.000 0.822 210 A HN 0.291 nan 8.150 nan 0.000 0.443 211 V N 0.155 120.072 119.914 0.004 0.000 2.287 211 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 211 V C 2.675 178.727 176.094 -0.069 0.000 1.053 211 V CA 2.457 64.742 62.300 -0.026 0.000 1.027 211 V CB -0.862 30.993 31.823 0.054 0.000 0.646 211 V HN 0.694 nan 8.190 nan 0.000 0.447 212 R N 0.250 120.785 120.500 0.058 0.000 2.073 212 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 212 R C 2.333 178.629 176.300 -0.007 0.000 1.134 212 R CA 1.647 57.789 56.100 0.070 0.000 0.952 212 R CB -0.518 29.934 30.300 0.254 0.000 0.850 212 R HN 0.463 nan 8.270 nan 0.000 0.433 213 A N 0.682 123.505 122.820 0.005 0.000 1.908 213 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 213 A C 1.826 179.388 177.584 -0.037 0.000 1.181 213 A CA 2.079 54.111 52.037 -0.008 0.000 0.627 213 A CB -0.723 18.275 19.000 -0.003 0.000 0.818 213 A HN 0.531 nan 8.150 nan 0.000 0.445 214 D N -0.946 119.418 120.400 -0.060 0.000 2.103 214 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 214 D C 1.814 178.049 176.300 -0.108 0.000 0.978 214 D CA 1.119 55.074 54.000 -0.075 0.000 0.829 214 D CB -0.175 40.577 40.800 -0.080 0.000 0.981 214 D HN 0.243 nan 8.370 nan 0.000 0.464 215 L N 0.468 121.587 121.223 -0.174 0.000 2.083 215 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 215 L C 2.047 178.828 176.870 -0.148 0.000 1.083 215 L CA 2.125 56.821 54.840 -0.241 0.000 0.752 215 L CB -0.952 40.827 42.059 -0.466 0.000 0.899 215 L HN 0.050 nan 8.230 nan 0.000 0.433 216 A N -0.660 122.106 122.820 -0.089 0.000 1.902 216 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 216 A C 2.460 180.034 177.584 -0.016 0.000 1.181 216 A CA 1.946 53.972 52.037 -0.018 0.000 0.623 216 A CB -0.594 18.416 19.000 0.017 0.000 0.818 216 A HN 0.495 nan 8.150 nan 0.000 0.443 217 K N -0.525 119.857 120.400 -0.029 0.000 2.026 217 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 217 K C 2.239 178.823 176.600 -0.026 0.000 1.048 217 K CA 1.488 57.762 56.287 -0.022 0.000 0.929 217 K CB -0.158 32.327 32.500 -0.025 0.000 0.713 217 K HN 0.426 nan 8.250 nan 0.000 0.439 218 R N 0.220 120.694 120.500 -0.043 0.000 2.193 218 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 218 R C 1.731 178.013 176.300 -0.029 0.000 1.110 218 R CA 0.845 56.920 56.100 -0.042 0.000 0.988 218 R CB -0.066 30.195 30.300 -0.065 0.000 0.871 218 R HN 0.218 nan 8.270 nan 0.000 0.458 219 L N -0.665 120.545 121.223 -0.021 0.000 2.640 219 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 219 L C 0.796 177.675 176.870 0.015 0.000 1.123 219 L CA -0.029 54.814 54.840 0.005 0.000 0.900 219 L CB 0.483 42.561 42.059 0.031 0.000 1.146 219 L HN 0.318 nan 8.230 nan 0.000 0.484 220 G N 1.578 110.384 108.800 0.009 0.000 2.295 220 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 220 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 220 G C -0.247 174.673 174.900 0.032 0.000 1.055 220 G CA 0.200 45.308 45.100 0.013 0.000 0.922 220 G HN 0.256 nan 8.290 nan 0.000 0.503 221 L N -0.647 120.602 121.223 0.043 0.000 2.388 221 L HA 0.774 5.114 4.340 -0.000 0.000 0.264 221 L C 0.872 177.773 176.870 0.051 0.000 0.998 221 L CA -0.952 53.930 54.840 0.071 0.000 0.817 221 L CB 2.024 44.148 42.059 0.108 0.000 1.338 221 L HN 0.356 nan 8.230 nan 0.000 0.414 222 A N 0.954 123.794 122.820 0.034 0.000 2.531 222 A HA 0.103 4.423 4.320 -0.000 0.000 0.236 222 A C -0.365 177.243 177.584 0.039 0.000 1.062 222 A CA 0.153 52.193 52.037 0.004 0.000 0.760 222 A CB -0.035 18.927 19.000 -0.062 0.000 0.995 222 A HN 0.698 nan 8.150 nan 0.000 0.501 223 D N 1.081 121.498 120.400 0.028 0.000 2.396 223 D HA 0.499 5.139 4.640 -0.000 0.000 0.225 223 D C -0.053 176.276 176.300 0.048 0.000 1.121 223 D CA 0.035 54.066 54.000 0.052 0.000 0.853 223 D CB 0.189 41.010 40.800 0.035 0.000 1.043 223 D HN 0.490 nan 8.370 nan 0.000 0.500 224 R N 3.022 123.575 120.500 0.089 0.000 2.740 224 R HA 0.528 4.868 4.340 -0.000 0.000 0.273 224 R C -2.439 173.942 176.300 0.136 0.000 0.998 224 R CA -1.792 54.355 56.100 0.079 0.000 0.900 224 R CB 1.958 32.280 30.300 0.037 0.000 1.223 224 R HN 0.317 nan 8.270 nan 0.000 0.466 225 P HA 0.019 nan 4.420 nan 0.000 0.272 225 P C -1.275 176.085 177.300 0.100 0.000 1.223 225 P CA -0.358 62.784 63.100 0.071 0.000 0.784 225 P CB 0.575 32.289 31.700 0.023 0.000 0.923 226 Q N 1.620 121.396 119.800 -0.038 0.000 2.342 226 Q HA -0.078 4.262 4.340 -0.000 0.000 0.330 226 Q C -0.336 175.587 176.000 -0.128 0.000 1.117 226 Q CA 0.768 56.425 55.803 -0.243 0.000 1.010 226 Q CB -0.243 28.145 28.738 -0.583 0.000 1.204 226 Q HN 0.620 nan 8.270 nan 0.000 0.400 227 W N 2.487 123.660 121.300 -0.212 0.000 1.658 227 W HA 0.321 4.981 4.660 -0.000 0.000 0.325 227 W C -0.586 175.910 176.519 -0.039 0.000 0.833 227 W CA -0.786 56.500 57.345 -0.098 0.000 2.665 227 W CB -1.200 28.240 29.460 -0.033 0.000 1.615 227 W HN 0.911 nan 8.180 nan 0.000 0.589 228 H N 2.096 121.055 119.070 -0.185 0.000 2.387 228 H HA -0.208 4.348 4.556 0.000 0.000 0.299 228 H C 1.391 176.611 175.328 -0.180 0.000 1.099 228 H CA 2.466 58.336 56.048 -0.298 0.000 1.315 228 H CB 0.202 29.778 29.762 -0.312 0.000 1.380 228 H HN 0.282 nan 8.280 nan 0.000 0.513 229 N N 0.047 118.784 118.700 0.061 0.000 2.250 229 N HA -0.025 4.715 4.740 -0.000 0.000 0.190 229 N C -0.304 175.259 175.510 0.088 0.000 1.116 229 N CA -0.044 53.031 53.050 0.042 0.000 0.881 229 N CB 0.279 38.776 38.487 0.017 0.000 1.006 229 N HN 0.226 nan 8.380 nan 0.000 0.491 230 Q N 0.966 120.854 119.800 0.146 0.000 2.423 230 Q HA 0.287 4.627 4.340 -0.000 0.000 0.235 230 Q C -0.094 176.032 176.000 0.209 0.000 1.100 230 Q CA -0.325 55.569 55.803 0.153 0.000 0.908 230 Q CB 0.677 29.506 28.738 0.150 0.000 1.312 230 Q HN 0.173 nan 8.270 nan 0.000 0.497 231 R N 1.837 122.421 120.500 0.140 0.000 2.466 231 R HA -0.011 4.329 4.340 -0.000 0.000 0.279 231 R C 0.502 176.831 176.300 0.048 0.000 0.976 231 R CA 0.070 56.259 56.100 0.148 0.000 1.081 231 R CB 0.009 30.395 30.300 0.143 0.000 1.215 231 R HN 0.682 nan 8.270 nan 0.000 0.546 232 D N 0.410 120.818 120.400 0.013 0.000 2.123 232 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 232 D C 1.702 177.990 176.300 -0.021 0.000 0.992 232 D CA 1.645 55.629 54.000 -0.027 0.000 0.833 232 D CB -0.693 40.097 40.800 -0.018 0.000 0.954 232 D HN 0.205 nan 8.370 nan 0.000 0.455 233 G N 1.431 110.206 108.800 -0.042 0.000 2.459 233 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 233 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 233 G C 1.809 176.761 174.900 0.088 0.000 1.183 233 G CA 1.272 46.374 45.100 0.004 0.000 0.776 233 G HN 0.254 nan 8.290 nan 0.000 0.552 234 I N 1.954 122.564 120.570 0.067 0.000 2.113 234 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 234 I C 3.301 179.478 176.117 0.101 0.000 1.064 234 I CA 1.712 63.104 61.300 0.153 0.000 1.320 234 I CB -1.377 36.739 38.000 0.195 0.000 1.028 234 I HN 0.285 nan 8.210 nan 0.000 0.406 235 A N 0.590 123.405 122.820 -0.009 0.000 1.883 235 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 235 A C 2.385 179.927 177.584 -0.070 0.000 1.186 235 A CA 2.015 53.968 52.037 -0.140 0.000 0.624 235 A CB -0.836 17.921 19.000 -0.406 0.000 0.822 235 A HN 0.585 nan 8.150 nan 0.000 0.444 236 E N -1.510 118.660 120.200 -0.050 0.000 2.085 236 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 236 E C 1.759 178.244 176.600 -0.192 0.000 0.994 236 E CA 1.543 57.905 56.400 -0.063 0.000 0.801 236 E CB -0.297 29.402 29.700 -0.002 0.000 0.743 236 E HN 0.556 nan 8.360 nan 0.000 0.453 237 F N 1.018 120.711 119.950 -0.428 0.000 2.146 237 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 237 F C 2.130 177.777 175.800 -0.255 0.000 1.096 237 F CA 1.427 59.080 58.000 -0.579 0.000 1.275 237 F CB -0.661 38.082 39.000 -0.429 0.000 1.008 237 F HN 0.109 nan 8.300 nan 0.000 0.480 238 A N -0.064 122.683 122.820 -0.121 0.000 1.972 238 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 238 A C 1.997 179.486 177.584 -0.158 0.000 1.169 238 A CA 1.788 53.745 52.037 -0.134 0.000 0.635 238 A CB -1.198 17.811 19.000 0.016 0.000 0.810 238 A HN 0.556 nan 8.150 nan 0.000 0.446 239 N N 0.208 118.840 118.700 -0.113 0.000 2.120 239 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 239 N C 1.442 176.832 175.510 -0.200 0.000 1.024 239 N CA 1.729 54.721 53.050 -0.097 0.000 0.852 239 N CB -0.410 38.063 38.487 -0.024 0.000 1.003 239 N HN 0.472 nan 8.380 nan 0.000 0.424 240 L N -0.637 120.404 121.223 -0.303 0.000 2.313 240 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 240 L C 1.646 178.285 176.870 -0.386 0.000 1.119 240 L CA 0.117 54.748 54.840 -0.348 0.000 0.809 240 L CB -0.296 41.561 42.059 -0.338 0.000 0.933 240 L HN 0.174 nan 8.230 nan 0.000 0.449 241 L N -0.477 120.488 121.223 -0.429 0.000 2.109 241 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 241 L C 2.692 179.445 176.870 -0.196 0.000 1.086 241 L CA 1.593 56.224 54.840 -0.348 0.000 0.760 241 L CB -0.786 41.053 42.059 -0.368 0.000 0.910 241 L HN 0.220 nan 8.230 nan 0.000 0.437 242 S N -1.564 114.031 115.700 -0.174 0.000 2.478 242 S HA -0.017 4.452 4.470 -0.000 0.000 0.222 242 S C 1.907 176.441 174.600 -0.111 0.000 1.008 242 S CA 0.179 58.321 58.200 -0.097 0.000 0.928 242 S CB 0.009 63.165 63.200 -0.072 0.000 0.781 242 S HN 0.193 nan 8.310 nan 0.000 0.518 243 L N 1.492 122.588 121.223 -0.212 0.000 2.056 243 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 243 L C 2.463 179.138 176.870 -0.324 0.000 1.078 243 L CA 1.351 56.007 54.840 -0.306 0.000 0.749 243 L CB -0.945 40.790 42.059 -0.539 0.000 0.901 243 L HN 0.182 nan 8.230 nan 0.000 0.433 244 V N -0.541 119.179 119.914 -0.323 0.000 2.295 244 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 244 V C 2.622 178.754 176.094 0.062 0.000 1.049 244 V CA 2.145 64.412 62.300 -0.054 0.000 1.024 244 V CB -1.209 30.596 31.823 -0.030 0.000 0.648 244 V HN 0.690 nan 8.190 nan 0.000 0.447 245 T N -1.299 113.271 114.554 0.027 0.000 2.788 245 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 245 T C 1.952 176.708 174.700 0.093 0.000 1.044 245 T CA 1.550 63.694 62.100 0.073 0.000 1.139 245 T CB -0.857 68.060 68.868 0.082 0.000 0.867 245 T HN 0.484 nan 8.240 nan 0.000 0.454 246 G N 1.126 109.972 108.800 0.077 0.000 2.404 246 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 246 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 246 G C 1.715 176.696 174.900 0.135 0.000 1.174 246 G CA 1.291 46.447 45.100 0.093 0.000 0.780 246 G HN 0.517 nan 8.290 nan 0.000 0.537 247 T N 1.400 116.066 114.554 0.186 0.000 2.701 247 T HA -0.011 4.338 4.350 -0.000 0.000 0.263 247 T C 2.431 177.252 174.700 0.202 0.000 1.040 247 T CA 0.816 63.044 62.100 0.212 0.000 1.147 247 T CB -0.257 68.765 68.868 0.256 0.000 0.865 247 T HN 0.110 nan 8.240 nan 0.000 0.426 248 L N 0.664 121.995 121.223 0.181 0.000 2.079 248 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 248 L C 2.948 179.932 176.870 0.190 0.000 1.081 248 L CA 1.469 56.426 54.840 0.195 0.000 0.752 248 L CB -0.992 41.158 42.059 0.152 0.000 0.896 248 L HN 0.384 nan 8.230 nan 0.000 0.433 249 G N -0.354 108.525 108.800 0.133 0.000 2.422 249 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 249 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 249 G C 1.731 176.677 174.900 0.075 0.000 1.140 249 G CA 0.396 45.547 45.100 0.085 0.000 0.775 249 G HN 0.183 nan 8.290 nan 0.000 0.545 250 K N 0.505 120.984 120.400 0.132 0.000 2.057 250 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 250 K C 2.171 178.875 176.600 0.173 0.000 1.050 250 K CA 1.143 57.526 56.287 0.160 0.000 0.935 250 K CB -0.513 32.112 32.500 0.208 0.000 0.715 250 K HN 0.349 nan 8.250 nan 0.000 0.439 251 F N 1.151 121.084 119.950 -0.028 0.000 2.134 251 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 251 F C 1.941 177.526 175.800 -0.358 0.000 1.097 251 F CA 1.909 59.661 58.000 -0.413 0.000 1.264 251 F CB -0.566 38.076 39.000 -0.597 0.000 1.001 251 F HN 0.101 nan 8.300 nan 0.000 0.479 252 G N -0.261 108.273 108.800 -0.444 0.000 2.421 252 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.216 252 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.216 252 G C 1.397 176.109 174.900 -0.314 0.000 1.171 252 G CA 0.914 45.728 45.100 -0.477 0.000 0.775 252 G HN 0.464 nan 8.290 nan 0.000 0.543 253 Q N 0.571 120.280 119.800 -0.152 0.000 2.084 253 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 253 Q C 2.009 177.963 176.000 -0.077 0.000 0.978 253 Q CA 1.968 57.722 55.803 -0.083 0.000 0.844 253 Q CB -0.338 28.392 28.738 -0.013 0.000 0.898 253 Q HN 0.386 nan 8.270 nan 0.000 0.426 254 D N -0.307 120.069 120.400 -0.040 0.000 2.123 254 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 254 D C 1.593 177.866 176.300 -0.044 0.000 0.992 254 D CA 1.150 55.189 54.000 0.066 0.000 0.833 254 D CB -0.094 40.930 40.800 0.374 0.000 0.954 254 D HN 0.289 nan 8.370 nan 0.000 0.455 255 I N 0.857 121.257 120.570 -0.284 0.000 2.252 255 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 255 I C 2.402 178.404 176.117 -0.192 0.000 1.102 255 I CA 0.674 61.787 61.300 -0.312 0.000 1.385 255 I CB -1.398 36.231 38.000 -0.619 0.000 1.064 255 I HN -0.097 nan 8.210 nan 0.000 0.414 256 A N 1.078 123.783 122.820 -0.192 0.000 1.877 256 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 256 A C 2.423 179.948 177.584 -0.098 0.000 1.186 256 A CA 1.383 53.340 52.037 -0.132 0.000 0.620 256 A CB -0.903 18.024 19.000 -0.121 0.000 0.822 256 A HN 0.383 nan 8.150 nan 0.000 0.443 257 L N -1.304 119.865 121.223 -0.091 0.000 2.012 257 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 257 L C 2.893 179.702 176.870 -0.103 0.000 1.073 257 L CA 1.729 56.510 54.840 -0.098 0.000 0.748 257 L CB -0.457 41.542 42.059 -0.099 0.000 0.891 257 L HN 0.409 nan 8.230 nan 0.000 0.431 258 M N -0.925 118.637 119.600 -0.064 0.000 2.213 258 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 258 M C 2.415 178.697 176.300 -0.030 0.000 1.062 258 M CA 1.739 57.023 55.300 -0.026 0.000 1.105 258 M CB -0.405 32.220 32.600 0.041 0.000 1.385 258 M HN 0.339 nan 8.290 nan 0.000 0.417 259 A N -0.365 122.426 122.820 -0.049 0.000 1.929 259 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 259 A C 1.968 179.526 177.584 -0.043 0.000 1.176 259 A CA 1.577 53.587 52.037 -0.044 0.000 0.628 259 A CB -0.592 18.371 19.000 -0.060 0.000 0.816 259 A HN 0.522 nan 8.150 nan 0.000 0.444 260 E N -0.257 119.909 120.200 -0.057 0.000 2.106 260 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 260 E C 1.786 178.357 176.600 -0.048 0.000 0.984 260 E CA 1.068 57.436 56.400 -0.054 0.000 0.806 260 E CB -0.161 29.501 29.700 -0.064 0.000 0.750 260 E HN 0.690 nan 8.360 nan 0.000 0.458 261 I N -0.364 120.169 120.570 -0.061 0.000 2.315 261 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 261 I C 2.010 178.123 176.117 -0.008 0.000 1.117 261 I CA 1.021 62.295 61.300 -0.043 0.000 1.404 261 I CB -0.229 37.729 38.000 -0.071 0.000 1.071 261 I HN 0.386 nan 8.210 nan 0.000 0.419 262 G N 0.572 109.368 108.800 -0.007 0.000 2.245 262 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 262 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 262 G C 1.227 176.138 174.900 0.019 0.000 0.985 262 G CA 0.865 45.967 45.100 0.003 0.000 0.625 262 G HN 0.487 nan 8.290 nan 0.000 0.536 263 S N -0.464 115.256 115.700 0.034 0.000 2.478 263 S HA 0.231 4.701 4.470 -0.000 0.000 0.222 263 S C 1.302 175.932 174.600 0.051 0.000 1.008 263 S CA 1.231 59.456 58.200 0.042 0.000 0.928 263 S CB 0.156 63.386 63.200 0.051 0.000 0.781 263 S HN 0.574 nan 8.310 nan 0.000 0.518 264 E N 0.256 120.494 120.200 0.064 0.000 2.624 264 E HA 0.490 4.840 4.350 -0.000 0.000 0.210 264 E C -0.573 176.072 176.600 0.074 0.000 0.997 264 E CA -0.130 56.315 56.400 0.075 0.000 0.999 264 E CB 0.784 30.545 29.700 0.103 0.000 1.040 264 E HN 0.473 nan 8.360 nan 0.000 0.469 265 I N 0.614 121.217 120.570 0.054 0.000 2.802 265 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 265 I C -1.442 174.692 176.117 0.028 0.000 1.176 265 I CA -0.909 60.420 61.300 0.048 0.000 1.025 265 I CB 1.870 39.896 38.000 0.043 0.000 1.243 265 I HN -0.159 nan 8.210 nan 0.000 0.424 266 R N 6.823 127.338 120.500 0.026 0.000 2.476 266 R HA 0.616 4.956 4.340 -0.000 0.000 0.305 266 R C -1.453 174.851 176.300 0.007 0.000 0.965 266 R CA -0.711 55.398 56.100 0.014 0.000 0.867 266 R CB 2.118 32.428 30.300 0.017 0.000 1.176 266 R HN 0.488 nan 8.270 nan 0.000 0.447 267 L N 0.950 122.170 121.223 -0.005 0.000 2.365 267 L HA 0.590 4.930 4.340 -0.000 0.000 0.267 267 L C 0.496 177.360 176.870 -0.009 0.000 1.033 267 L CA -0.604 54.229 54.840 -0.012 0.000 0.802 267 L CB 1.738 43.779 42.059 -0.029 0.000 1.267 267 L HN 0.659 nan 8.230 nan 0.000 0.457 268 S N -0.706 114.988 115.700 -0.010 0.000 2.627 268 S HA 0.922 5.392 4.470 -0.000 0.000 0.283 268 S C -0.576 174.018 174.600 -0.011 0.000 1.127 268 S CA -0.146 58.050 58.200 -0.007 0.000 0.863 268 S CB 2.229 65.428 63.200 -0.000 0.000 1.121 268 S HN 1.010 nan 8.310 nan 0.000 0.479 269 G N -0.592 108.202 108.800 -0.009 0.000 3.021 269 G HA2 0.574 4.534 3.960 -0.000 0.000 0.243 269 G HA3 0.574 4.534 3.960 -0.000 0.000 0.243 269 G C 0.204 175.098 174.900 -0.009 0.000 3.652 269 G CA -0.065 45.028 45.100 -0.011 0.000 0.499 269 G HN 1.939 nan 8.290 nan 0.000 0.342 270 G N -0.259 108.538 108.800 -0.006 0.000 4.386 270 G HA2 0.540 4.500 3.960 -0.000 0.000 0.185 270 G HA3 0.540 4.500 3.960 -0.000 0.000 0.185 270 G C 0.637 175.536 174.900 -0.002 0.000 1.725 270 G CA 1.168 46.266 45.100 -0.005 0.000 0.941 270 G HN 1.946 nan 8.290 nan 0.000 0.315 279 K N 0.454 120.842 120.400 -0.020 0.000 2.276 279 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 279 K C 0.361 176.946 176.600 -0.026 0.000 1.052 279 K CA 0.878 57.151 56.287 -0.023 0.000 0.984 279 K CB 0.497 32.982 32.500 -0.025 0.000 0.836 279 K HN 0.477 nan 8.250 nan 0.000 0.490 280 Q N 0.455 120.238 119.800 -0.028 0.000 2.461 280 Q HA -0.196 4.144 4.340 -0.000 0.000 0.264 280 Q C -1.017 174.958 176.000 -0.041 0.000 1.085 280 Q CA 0.745 56.529 55.803 -0.032 0.000 1.006 280 Q CB -2.805 25.917 28.738 -0.027 0.000 1.437 280 Q HN 0.442 nan 8.270 nan 0.000 0.514 281 N N 2.507 121.181 118.700 -0.043 0.000 2.223 281 N HA -0.029 4.711 4.740 -0.000 0.000 0.271 281 N C -2.083 173.389 175.510 -0.063 0.000 1.315 281 N CA -0.392 52.628 53.050 -0.050 0.000 0.835 281 N CB 0.391 38.849 38.487 -0.048 0.000 1.066 281 N HN 0.097 nan 8.380 nan 0.000 0.486 282 P HA 0.056 nan 4.420 nan 0.000 0.232 282 P C 0.749 177.988 177.300 -0.101 0.000 1.738 282 P CA -0.064 62.978 63.100 -0.096 0.000 0.948 282 P CB 0.128 31.763 31.700 -0.107 0.000 1.943 283 V N 0.228 120.086 119.914 -0.092 0.000 2.261 283 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 283 V C 2.165 178.185 176.094 -0.123 0.000 1.047 283 V CA 1.824 64.064 62.300 -0.099 0.000 1.015 283 V CB -0.813 30.952 31.823 -0.096 0.000 0.642 283 V HN 0.320 nan 8.190 nan 0.000 0.446 284 N N 0.791 119.416 118.700 -0.125 0.000 2.061 284 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 284 N C 1.890 177.315 175.510 -0.142 0.000 1.030 284 N CA 1.908 54.880 53.050 -0.130 0.000 0.856 284 N CB -0.646 37.779 38.487 -0.102 0.000 1.023 284 N HN 0.515 nan 8.380 nan 0.000 0.424 285 A N 1.234 123.949 122.820 -0.175 0.000 1.908 285 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 285 A C 2.152 179.641 177.584 -0.159 0.000 1.181 285 A CA 1.490 53.389 52.037 -0.231 0.000 0.627 285 A CB -0.500 18.340 19.000 -0.266 0.000 0.818 285 A HN 0.357 nan 8.150 nan 0.000 0.445 286 E N -1.021 119.109 120.200 -0.117 0.000 2.072 286 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 286 E C 1.971 178.543 176.600 -0.047 0.000 0.985 286 E CA 1.466 57.821 56.400 -0.074 0.000 0.801 286 E CB -0.217 29.446 29.700 -0.061 0.000 0.750 286 E HN 0.599 nan 8.360 nan 0.000 0.452 287 T N 1.570 116.081 114.554 -0.071 0.000 2.915 287 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 287 T C 1.865 176.566 174.700 0.003 0.000 1.071 287 T CA 0.560 62.626 62.100 -0.057 0.000 1.132 287 T CB -0.042 68.696 68.868 -0.216 0.000 0.878 287 T HN 0.099 nan 8.240 nan 0.000 0.479 288 L N 0.620 121.828 121.223 -0.025 0.000 2.056 288 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 288 L C 2.617 179.513 176.870 0.042 0.000 1.078 288 L CA 0.944 55.792 54.840 0.013 0.000 0.749 288 L CB -0.670 41.375 42.059 -0.023 0.000 0.901 288 L HN 0.180 nan 8.230 nan 0.000 0.433 289 V N -0.744 119.181 119.914 0.017 0.000 2.295 289 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 289 V C 2.547 178.685 176.094 0.073 0.000 1.049 289 V CA 2.307 64.629 62.300 0.037 0.000 1.024 289 V CB -0.961 30.869 31.823 0.011 0.000 0.648 289 V HN 0.449 nan 8.190 nan 0.000 0.447 290 T N 0.682 115.285 114.554 0.082 0.000 2.699 290 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 290 T C 1.877 176.680 174.700 0.172 0.000 1.036 290 T CA 1.749 63.921 62.100 0.120 0.000 1.147 290 T CB -0.346 68.606 68.868 0.140 0.000 0.862 290 T HN 0.301 nan 8.240 nan 0.000 0.446 291 L N 0.424 121.758 121.223 0.186 0.000 2.156 291 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 291 L C 3.025 180.034 176.870 0.232 0.000 1.095 291 L CA 0.892 55.873 54.840 0.235 0.000 0.770 291 L CB -0.645 41.551 42.059 0.228 0.000 0.914 291 L HN 0.246 nan 8.230 nan 0.000 0.439 292 A N 0.264 123.180 122.820 0.160 0.000 1.877 292 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 292 A C 2.389 180.048 177.584 0.126 0.000 1.186 292 A CA 1.398 53.511 52.037 0.127 0.000 0.620 292 A CB -0.417 18.641 19.000 0.097 0.000 0.822 292 A HN 0.302 nan 8.150 nan 0.000 0.443 293 R N -2.088 118.492 120.500 0.133 0.000 2.115 293 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 293 R C 1.986 178.366 176.300 0.134 0.000 1.100 293 R CA 1.267 57.432 56.100 0.108 0.000 0.980 293 R CB -0.533 29.821 30.300 0.089 0.000 0.875 293 R HN 0.621 nan 8.270 nan 0.000 0.445 294 F N 2.191 122.164 119.950 0.037 0.000 2.075 294 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 294 F C 1.774 177.596 175.800 0.036 0.000 1.113 294 F CA 1.611 59.633 58.000 0.036 0.000 1.218 294 F CB -0.342 38.696 39.000 0.063 0.000 0.984 294 F HN -0.033 nan 8.300 nan 0.000 0.472 295 N N -0.292 118.500 118.700 0.153 0.000 2.396 295 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 295 N C 1.734 177.215 175.510 -0.049 0.000 1.028 295 N CA 0.547 53.605 53.050 0.014 0.000 0.893 295 N CB -0.170 38.377 38.487 0.101 0.000 0.967 295 N HN 0.361 nan 8.380 nan 0.000 0.440 296 A N 0.306 123.115 122.820 -0.019 0.000 2.119 296 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 296 A C 2.142 179.684 177.584 -0.070 0.000 1.153 296 A CA 0.672 52.688 52.037 -0.036 0.000 0.692 296 A CB -0.030 18.966 19.000 -0.006 0.000 0.799 296 A HN 0.062 nan 8.150 nan 0.000 0.458 297 V N -0.527 119.320 119.914 -0.111 0.000 2.374 297 V HA -0.133 3.987 4.120 -0.000 0.000 0.241 297 V C 2.504 178.492 176.094 -0.176 0.000 1.034 297 V CA 1.472 63.688 62.300 -0.140 0.000 1.037 297 V CB -0.632 31.093 31.823 -0.163 0.000 0.682 297 V HN 0.469 nan 8.190 nan 0.000 0.463 298 Q N -0.277 119.351 119.800 -0.286 0.000 2.181 298 Q HA -0.179 4.161 4.340 -0.000 0.000 0.205 298 Q C 2.143 178.082 176.000 -0.101 0.000 0.980 298 Q CA 1.402 57.058 55.803 -0.246 0.000 0.862 298 Q CB -0.803 27.720 28.738 -0.358 0.000 0.905 298 Q HN 0.580 nan 8.270 nan 0.000 0.429 299 I N 0.805 121.334 120.570 -0.070 0.000 2.315 299 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 299 I C 2.212 178.368 176.117 0.065 0.000 1.125 299 I CA 1.381 62.689 61.300 0.012 0.000 1.392 299 I CB -0.546 37.444 38.000 -0.018 0.000 1.065 299 I HN 0.072 nan 8.210 nan 0.000 0.424 300 S N -0.120 115.573 115.700 -0.011 0.000 2.423 300 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 300 S C 2.257 176.884 174.600 0.045 0.000 1.014 300 S CA 1.058 59.259 58.200 0.002 0.000 0.965 300 S CB -0.472 62.705 63.200 -0.038 0.000 0.785 300 S HN 0.629 nan 8.310 nan 0.000 0.495 301 A N 1.650 124.482 122.820 0.020 0.000 1.902 301 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 301 A C 2.034 179.654 177.584 0.059 0.000 1.181 301 A CA 1.165 53.217 52.037 0.025 0.000 0.623 301 A CB -0.626 18.373 19.000 -0.001 0.000 0.818 301 A HN 0.518 nan 8.150 nan 0.000 0.443 302 L N -0.649 120.624 121.223 0.084 0.000 2.217 302 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 302 L C 2.243 179.136 176.870 0.039 0.000 1.107 302 L CA 1.613 56.499 54.840 0.077 0.000 0.783 302 L CB -1.660 40.447 42.059 0.080 0.000 0.919 302 L HN 0.537 nan 8.230 nan 0.000 0.442 303 H N -0.870 118.211 119.070 0.018 0.000 2.403 303 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 303 H C 2.023 177.362 175.328 0.018 0.000 1.059 303 H CA 0.710 56.768 56.048 0.018 0.000 1.363 303 H CB 0.601 30.366 29.762 0.005 0.000 1.410 303 H HN 0.348 nan 8.280 nan 0.000 0.528 304 Q N 0.595 120.468 119.800 0.120 0.000 2.170 304 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 304 Q C 1.945 177.974 176.000 0.047 0.000 0.976 304 Q CA 0.606 56.449 55.803 0.066 0.000 0.858 304 Q CB -0.243 28.520 28.738 0.041 0.000 0.907 304 Q HN 0.209 nan 8.270 nan 0.000 0.433 305 S N 1.004 116.732 115.700 0.047 0.000 2.727 305 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 305 S C 1.642 176.268 174.600 0.042 0.000 0.963 305 S CA 0.145 58.372 58.200 0.046 0.000 0.950 305 S CB -0.173 63.065 63.200 0.063 0.000 0.779 305 S HN 0.279 nan 8.310 nan 0.000 0.532 306 L N 0.295 121.533 121.223 0.025 0.000 2.375 306 L HA 0.132 4.472 4.340 -0.000 0.000 0.215 306 L C 0.367 177.253 176.870 0.027 0.000 1.108 306 L CA 0.387 55.236 54.840 0.016 0.000 0.830 306 L CB 0.044 42.098 42.059 -0.007 0.000 0.959 306 L HN 0.123 nan 8.230 nan 0.000 0.457 307 V N 2.014 121.944 119.914 0.028 0.000 2.223 307 V HA 0.085 4.205 4.120 -0.000 0.000 0.249 307 V C -0.077 176.028 176.094 0.019 0.000 1.233 307 V CA 0.025 62.339 62.300 0.022 0.000 1.131 307 V CB -0.171 31.665 31.823 0.021 0.000 1.298 307 V HN 0.288 nan 8.190 nan 0.000 0.498 308 Q N 3.900 123.711 119.800 0.018 0.000 2.456 308 Q HA 0.259 4.599 4.340 -0.000 0.000 0.252 308 Q C 0.181 176.181 176.000 -0.001 0.000 1.042 308 Q CA -0.446 55.362 55.803 0.009 0.000 0.766 308 Q CB 1.921 30.666 28.738 0.011 0.000 1.196 308 Q HN 0.798 nan 8.270 nan 0.000 0.504 309 E N 3.870 124.068 120.200 -0.004 0.000 2.442 309 E HA -0.082 4.268 4.350 -0.000 0.000 0.262 309 E C -0.191 176.399 176.600 -0.016 0.000 1.004 309 E CA 0.566 56.961 56.400 -0.007 0.000 0.928 309 E CB 0.919 30.615 29.700 -0.007 0.000 0.937 309 E HN 0.618 nan 8.360 nan 0.000 0.446 310 Q N 1.266 121.057 119.800 -0.014 0.000 1.097 310 Q HA -0.273 4.067 4.340 -0.000 0.000 0.315 310 Q C 0.617 176.602 176.000 -0.025 0.000 1.024 310 Q CA 1.572 57.363 55.803 -0.019 0.000 0.655 310 Q CB -1.274 27.452 28.738 -0.020 0.000 4.546 310 Q HN 0.676 nan 8.270 nan 0.000 0.464 311 E N 0.542 120.722 120.200 -0.034 0.000 2.318 311 E HA 0.241 4.591 4.350 -0.000 0.000 0.193 311 E C 0.051 176.611 176.600 -0.067 0.000 0.998 311 E CA 0.753 57.133 56.400 -0.033 0.000 0.859 311 E CB 0.399 30.080 29.700 -0.033 0.000 0.812 311 E HN 0.253 nan 8.360 nan 0.000 0.492 312 R N -0.747 119.694 120.500 -0.098 0.000 2.579 312 R HA 0.363 4.703 4.340 -0.000 0.000 0.260 312 R C -1.692 174.548 176.300 -0.100 0.000 1.103 312 R CA -0.239 55.760 56.100 -0.169 0.000 0.942 312 R CB 1.542 31.684 30.300 -0.264 0.000 1.251 312 R HN -0.011 nan 8.270 nan 0.000 0.450 313 S N 1.850 117.496 115.700 -0.090 0.000 2.756 313 S HA 0.357 4.827 4.470 -0.000 0.000 0.303 313 S C 0.730 175.357 174.600 0.044 0.000 1.135 313 S CA -0.045 58.143 58.200 -0.021 0.000 1.066 313 S CB 1.434 64.625 63.200 -0.014 0.000 1.008 313 S HN 0.802 nan 8.310 nan 0.000 0.482 314 G N 3.411 112.242 108.800 0.053 0.000 2.408 314 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.217 314 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.217 314 G C 1.502 176.367 174.900 -0.058 0.000 1.150 314 G CA 0.833 45.959 45.100 0.043 0.000 0.776 314 G HN 0.966 nan 8.290 nan 0.000 0.542 315 A N 0.787 123.584 122.820 -0.038 0.000 1.902 315 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 315 A C 2.650 180.202 177.584 -0.054 0.000 1.181 315 A CA 2.094 54.098 52.037 -0.055 0.000 0.623 315 A CB -0.886 18.096 19.000 -0.030 0.000 0.818 315 A HN 0.491 nan 8.150 nan 0.000 0.443 316 G N -2.488 106.307 108.800 -0.009 0.000 2.453 316 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 316 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 316 G C 1.323 176.251 174.900 0.045 0.000 1.147 316 G CA 0.830 45.940 45.100 0.016 0.000 0.802 316 G HN 0.574 nan 8.290 nan 0.000 0.535 317 W N 1.385 122.554 121.300 -0.220 0.000 2.381 317 W HA 0.121 4.781 4.660 -0.000 0.000 0.301 317 W C 2.469 178.556 176.519 -0.720 0.000 1.205 317 W CA 0.878 58.031 57.345 -0.321 0.000 1.285 317 W CB -0.267 29.017 29.460 -0.293 0.000 1.133 317 W HN 0.143 nan 8.180 nan 0.000 0.521 318 M N -0.316 118.803 119.600 -0.801 0.000 2.319 318 M HA -0.171 4.309 4.480 -0.000 0.000 0.265 318 M C 2.179 178.241 176.300 -0.396 0.000 1.068 318 M CA 1.028 55.707 55.300 -1.035 0.000 1.118 318 M CB -0.667 31.481 32.600 -0.754 0.000 1.395 318 M HN -0.042 nan 8.290 nan 0.000 0.435 319 L N 0.414 121.513 121.223 -0.207 0.000 2.083 319 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 319 L C 2.040 178.911 176.870 0.001 0.000 1.083 319 L CA 1.661 56.462 54.840 -0.065 0.000 0.752 319 L CB -0.278 41.763 42.059 -0.029 0.000 0.899 319 L HN 0.378 nan 8.230 nan 0.000 0.433 320 E N -0.851 119.359 120.200 0.017 0.000 2.110 320 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 320 E C 1.961 178.715 176.600 0.256 0.000 0.988 320 E CA 1.509 58.002 56.400 0.155 0.000 0.804 320 E CB -0.115 29.746 29.700 0.267 0.000 0.745 320 E HN 0.532 nan 8.360 nan 0.000 0.458 321 W N 0.428 121.709 121.300 -0.033 0.000 2.379 321 W HA -0.072 4.588 4.660 0.000 0.000 0.307 321 W C 2.010 178.509 176.519 -0.033 0.000 1.200 321 W CA 0.063 57.372 57.345 -0.060 0.000 1.297 321 W CB -1.227 28.139 29.460 -0.156 0.000 1.140 321 W HN 0.123 nan 8.180 nan 0.000 0.507 322 L N 0.507 121.848 121.223 0.196 0.000 2.089 322 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 322 L C 2.430 179.349 176.870 0.082 0.000 1.079 322 L CA 2.915 57.818 54.840 0.105 0.000 0.758 322 L CB -1.590 40.501 42.059 0.053 0.000 0.891 322 L HN 0.189 nan 8.230 nan 0.000 0.433 323 T N -6.010 108.593 114.554 0.081 0.000 3.058 323 T HA 0.039 4.389 4.350 -0.000 0.000 0.247 323 T C 1.750 176.481 174.700 0.052 0.000 0.987 323 T CA 0.345 62.476 62.100 0.052 0.000 1.062 323 T CB -0.627 68.253 68.868 0.020 0.000 1.048 323 T HN 0.047 nan 8.240 nan 0.000 0.468 324 L N 2.869 124.144 121.223 0.086 0.000 2.013 324 L HA 0.094 4.434 4.340 -0.000 0.000 0.212 324 L C -0.938 175.929 176.870 -0.005 0.000 1.073 324 L CA 2.101 56.999 54.840 0.097 0.000 0.753 324 L CB -1.094 41.085 42.059 0.199 0.000 0.890 324 L HN 0.140 nan 8.230 nan 0.000 0.432 325 P HA -0.207 nan 4.420 nan 0.000 0.216 325 P C 1.423 178.451 177.300 -0.453 0.000 1.150 325 P CA 1.570 64.281 63.100 -0.648 0.000 0.843 325 P CB -0.062 31.208 31.700 -0.717 0.000 0.787 326 Q N -1.586 118.129 119.800 -0.143 0.000 2.167 326 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 326 Q C 2.204 178.271 176.000 0.112 0.000 0.970 326 Q CA 1.139 56.965 55.803 0.038 0.000 0.855 326 Q CB -0.433 28.502 28.738 0.328 0.000 0.911 326 Q HN 0.284 nan 8.270 nan 0.000 0.438 327 M N -0.112 119.540 119.600 0.088 0.000 2.117 327 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 327 M C 2.397 178.696 176.300 -0.001 0.000 1.065 327 M CA 1.295 56.642 55.300 0.078 0.000 1.114 327 M CB -0.383 32.232 32.600 0.025 0.000 1.361 327 M HN 0.264 nan 8.290 nan 0.000 0.408 328 V N -1.123 118.770 119.914 -0.035 0.000 2.667 328 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 328 V C 1.847 177.901 176.094 -0.067 0.000 1.065 328 V CA 2.157 64.462 62.300 0.007 0.000 1.083 328 V CB -0.643 31.311 31.823 0.218 0.000 0.692 328 V HN 0.409 nan 8.190 nan 0.000 0.468 329 T N 0.962 115.381 114.554 -0.225 0.000 2.896 329 T HA 0.128 4.478 4.350 -0.000 0.000 0.263 329 T C 2.181 176.521 174.700 -0.599 0.000 1.050 329 T CA 1.433 63.272 62.100 -0.435 0.000 1.140 329 T CB -0.483 67.985 68.868 -0.668 0.000 0.877 329 T HN 0.723 nan 8.240 nan 0.000 0.457 330 A N 1.707 124.252 122.820 -0.457 0.000 1.917 330 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 330 A C 2.523 180.098 177.584 -0.016 0.000 1.182 330 A CA 2.238 54.211 52.037 -0.106 0.000 0.633 330 A CB -1.337 17.820 19.000 0.261 0.000 0.819 330 A HN 0.478 nan 8.150 nan 0.000 0.448 331 T N -0.496 114.040 114.554 -0.029 0.000 2.737 331 T HA 0.000 4.350 4.350 -0.000 0.000 0.265 331 T C 1.979 176.681 174.700 0.004 0.000 1.038 331 T CA 1.397 63.494 62.100 -0.004 0.000 1.144 331 T CB -0.632 68.216 68.868 -0.033 0.000 0.866 331 T HN 0.583 nan 8.240 nan 0.000 0.434 332 G N 0.908 109.696 108.800 -0.020 0.000 2.408 332 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 332 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 332 G C 1.716 176.619 174.900 0.005 0.000 1.150 332 G CA 1.262 46.362 45.100 0.001 0.000 0.776 332 G HN 0.429 nan 8.290 nan 0.000 0.542 333 T N 0.564 115.107 114.554 -0.018 0.000 2.821 333 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 333 T C 2.661 177.407 174.700 0.076 0.000 1.046 333 T CA 1.578 63.709 62.100 0.051 0.000 1.139 333 T CB -0.266 68.690 68.868 0.146 0.000 0.871 333 T HN 0.342 nan 8.240 nan 0.000 0.454 334 S N 0.562 116.312 115.700 0.082 0.000 2.399 334 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 334 S C 1.975 176.617 174.600 0.071 0.000 1.022 334 S CA 0.834 59.085 58.200 0.086 0.000 0.983 334 S CB -0.426 62.832 63.200 0.097 0.000 0.803 334 S HN 0.422 nan 8.310 nan 0.000 0.480 335 L N 0.352 121.610 121.223 0.059 0.000 2.072 335 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 335 L C 2.368 179.269 176.870 0.052 0.000 1.079 335 L CA 0.596 55.470 54.840 0.057 0.000 0.752 335 L CB -0.457 41.634 42.059 0.054 0.000 0.906 335 L HN 0.299 nan 8.230 nan 0.000 0.436 336 L N -0.812 120.436 121.223 0.043 0.000 2.079 336 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 336 L C 2.329 179.215 176.870 0.027 0.000 1.081 336 L CA 1.507 56.367 54.840 0.033 0.000 0.752 336 L CB -0.538 41.539 42.059 0.030 0.000 0.896 336 L HN -0.015 nan 8.230 nan 0.000 0.433 337 V N -1.105 118.824 119.914 0.024 0.000 2.488 337 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 337 V C 2.568 178.679 176.094 0.030 0.000 1.046 337 V CA 1.244 63.543 62.300 -0.001 0.000 1.053 337 V CB -0.716 31.085 31.823 -0.037 0.000 0.679 337 V HN 0.474 nan 8.190 nan 0.000 0.458 338 A N -0.132 122.732 122.820 0.073 0.000 1.930 338 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 338 A C 2.148 179.803 177.584 0.119 0.000 1.175 338 A CA 1.926 54.053 52.037 0.150 0.000 0.627 338 A CB -0.441 18.651 19.000 0.154 0.000 0.815 338 A HN 0.500 nan 8.150 nan 0.000 0.443 339 E N 0.151 120.395 120.200 0.074 0.000 2.150 339 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 339 E C 2.158 178.795 176.600 0.061 0.000 0.985 339 E CA 1.153 57.595 56.400 0.071 0.000 0.814 339 E CB -0.219 29.531 29.700 0.083 0.000 0.752 339 E HN 0.579 nan 8.360 nan 0.000 0.466 340 R N -0.555 119.971 120.500 0.044 0.000 2.073 340 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 340 R C 2.344 178.656 176.300 0.020 0.000 1.120 340 R CA 1.094 57.207 56.100 0.023 0.000 0.967 340 R CB -0.426 29.874 30.300 -0.001 0.000 0.862 340 R HN 0.215 nan 8.270 nan 0.000 0.436 341 L N 0.890 122.129 121.223 0.027 0.000 2.046 341 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 341 L C 2.250 179.151 176.870 0.051 0.000 1.077 341 L CA 1.957 56.801 54.840 0.007 0.000 0.747 341 L CB -0.603 41.431 42.059 -0.041 0.000 0.896 341 L HN 0.103 nan 8.230 nan 0.000 0.432 342 A N -0.327 122.565 122.820 0.120 0.000 1.940 342 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 342 A C 2.434 180.053 177.584 0.059 0.000 1.176 342 A CA 1.856 53.959 52.037 0.111 0.000 0.631 342 A CB -1.230 17.814 19.000 0.073 0.000 0.814 342 A HN 0.598 nan 8.150 nan 0.000 0.446 343 A N -0.824 122.023 122.820 0.044 0.000 2.070 343 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 343 A C 2.014 179.611 177.584 0.022 0.000 1.159 343 A CA 1.516 53.572 52.037 0.032 0.000 0.656 343 A CB -0.433 18.585 19.000 0.030 0.000 0.800 343 A HN 0.707 nan 8.150 nan 0.000 0.453 344 Q N -0.659 119.150 119.800 0.015 0.000 2.389 344 Q HA 0.198 4.538 4.340 -0.000 0.000 0.204 344 Q C -0.058 175.947 176.000 0.007 0.000 0.944 344 Q CA 0.123 55.928 55.803 0.002 0.000 0.908 344 Q CB 0.070 28.799 28.738 -0.016 0.000 1.002 344 Q HN 0.642 nan 8.270 nan 0.000 0.493 345 I N 2.555 123.137 120.570 0.021 0.000 2.372 345 I HA -0.043 4.127 4.170 -0.000 0.000 0.298 345 I C 0.076 176.216 176.117 0.038 0.000 1.137 345 I CA -0.166 61.153 61.300 0.031 0.000 1.314 345 I CB 0.427 38.462 38.000 0.058 0.000 1.444 345 I HN 0.006 nan 8.210 nan 0.000 0.541 346 D N 4.311 124.728 120.400 0.029 0.000 2.240 346 D HA 0.052 4.692 4.640 -0.000 0.000 0.206 346 D C 0.899 177.220 176.300 0.035 0.000 0.963 346 D CA 0.990 55.007 54.000 0.028 0.000 0.863 346 D CB 0.328 41.140 40.800 0.020 0.000 0.973 346 D HN 0.397 nan 8.370 nan 0.000 0.501 347 R N 0.161 120.686 120.500 0.041 0.000 2.604 347 R HA 0.492 4.832 4.340 -0.000 0.000 0.281 347 R C -1.696 174.645 176.300 0.068 0.000 1.020 347 R CA -0.534 55.596 56.100 0.049 0.000 0.899 347 R CB 1.188 31.512 30.300 0.040 0.000 1.205 347 R HN -0.070 nan 8.270 nan 0.000 0.450 348 L N 3.496 124.768 121.223 0.083 0.000 2.341 348 L HA 0.761 5.101 4.340 -0.000 0.000 0.278 348 L C 0.183 177.102 176.870 0.082 0.000 1.005 348 L CA -0.370 54.534 54.840 0.107 0.000 0.818 348 L CB 2.075 44.227 42.059 0.155 0.000 1.259 348 L HN 1.003 nan 8.230 nan 0.000 0.418 349 G N 1.680 110.529 108.800 0.080 0.000 2.440 349 G HA2 0.263 4.223 3.960 -0.000 0.000 0.684 349 G HA3 0.263 4.223 3.960 -0.000 0.000 0.684 349 G C -1.032 173.901 174.900 0.055 0.000 1.309 349 G CA -0.364 44.774 45.100 0.063 0.000 0.931 349 G HN 0.860 nan 8.290 nan 0.000 0.612 350 A N 0.000 122.848 122.820 0.047 0.000 2.254 350 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 350 A CA 0.000 52.062 52.037 0.041 0.000 0.836 350 A CB 0.000 19.021 19.000 0.035 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486