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 3dsr_1_B DATA FIRST_RESID 11 DATA SEQUENCE IAGPLIFVEK TEPVGYNEIV NIKMGDGTVR RGQVLDSSAD IVVVQVFEXX DATA SEQUENCE XXXXXXXGVI FTGETLKLPA SVDLLGRILS GSGEPRDGGP RIVPDQLLDI DATA SEQUENCE NGAAMNPYAR LPPKDFIQTG ISTIDGTNTL VRGQKLPIFS ASGLPHNEIA DATA SEQUENCE LQIARQASVP GSESAFAVVF AAMGITNEEA QYFMSDFEKT GALERAVVFL DATA SEQUENCE NLADDPAVER IVTPRMALTA AEYLAYEHGM HVLVILTDIT NYAEALRQMG DATA SEQUENCE AAXXXXXXRR GYPGYMYTDL ATLYERAGIV KGAKGSVTQI PILSMXXXXX DATA SEQUENCE XHPIPDLSGY ITEGQIVVAR ELHRKGIYPP INVLPSLSRL MNSGIGAGKT DATA SEQUENCE REDHKAVSDQ MYAGYAEGRD LRGLVAIVGK EALSERDTKF LEFADLFEDK DATA SEQUENCE FVRQGRNENR TIEDTLEIGW QILTHLPENQ LGRIDNKYIQ KYHPAH 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.291 176.117 0.290 0.000 1.063 11 I CA 0.000 61.450 61.300 0.249 0.000 1.566 11 I CB 0.000 38.069 38.000 0.116 0.000 1.214 12 A N 0.115 123.177 122.820 0.403 0.000 2.533 12 A HA 0.728 5.050 4.320 0.002 0.000 0.180 12 A C 1.188 178.955 177.584 0.305 0.000 1.566 12 A CA 0.620 52.863 52.037 0.343 0.000 1.153 12 A CB -0.119 18.988 19.000 0.178 0.000 1.462 12 A HN 0.973 nan 8.150 nan 0.000 0.523 13 G N 0.339 109.144 108.800 0.007 0.000 2.806 13 G HA2 -0.086 3.875 3.960 0.002 0.000 0.236 13 G HA3 -0.086 3.875 3.960 0.002 0.000 0.236 13 G C -2.497 172.331 174.900 -0.121 0.000 1.387 13 G CA -0.214 44.708 45.100 -0.298 0.000 0.884 13 G HN 0.416 nan 8.290 nan 0.000 0.560 14 P HA 0.445 nan 4.420 nan 0.000 0.271 14 P C -0.038 177.077 177.300 -0.308 0.000 1.244 14 P CA -0.339 62.637 63.100 -0.205 0.000 0.793 14 P CB 0.526 32.149 31.700 -0.127 0.000 0.984 15 L N 2.089 123.115 121.223 -0.327 0.000 2.442 15 L HA 0.565 4.906 4.340 0.002 0.000 0.261 15 L C -0.765 175.824 176.870 -0.468 0.000 1.000 15 L CA -0.689 53.890 54.840 -0.435 0.000 0.882 15 L CB 0.277 42.020 42.059 -0.526 0.000 1.207 15 L HN 0.272 nan 8.230 nan 0.000 0.443 16 I N 1.728 122.027 120.570 -0.451 0.000 2.707 16 I HA 0.592 4.764 4.170 0.002 0.000 0.309 16 I C -1.450 174.361 176.117 -0.509 0.000 1.001 16 I CA -0.380 60.703 61.300 -0.362 0.000 1.129 16 I CB 1.598 39.503 38.000 -0.159 0.000 1.308 16 I HN 0.480 nan 8.210 nan 0.000 0.466 17 F N 5.387 125.307 119.950 -0.049 0.000 2.375 17 F HA 0.554 5.082 4.527 0.001 0.000 0.361 17 F C -0.181 175.607 175.800 -0.021 0.000 1.117 17 F CA -0.586 57.394 58.000 -0.033 0.000 1.037 17 F CB 1.615 40.598 39.000 -0.028 0.000 1.192 17 F HN 0.117 nan 8.300 nan 0.000 0.452 18 V N 2.415 122.403 119.914 0.123 0.000 2.732 18 V HA 0.262 4.383 4.120 0.002 0.000 0.310 18 V C -0.090 176.072 176.094 0.112 0.000 1.053 18 V CA -1.020 61.340 62.300 0.099 0.000 0.957 18 V CB 2.003 33.880 31.823 0.091 0.000 1.018 18 V HN 0.642 nan 8.190 nan 0.000 0.452 19 E N 2.790 123.053 120.200 0.105 0.000 1.941 19 E HA 0.138 4.489 4.350 0.002 0.000 0.275 19 E C 0.053 176.707 176.600 0.090 0.000 1.113 19 E CA -0.385 56.066 56.400 0.085 0.000 0.878 19 E CB 0.245 29.986 29.700 0.069 0.000 1.070 19 E HN 0.486 nan 8.360 nan 0.000 0.399 20 K N 3.207 123.637 120.400 0.051 0.000 2.320 20 K HA -0.092 4.229 4.320 0.002 0.000 0.273 20 K C 0.654 177.253 176.600 -0.003 0.000 1.146 20 K CA 0.591 56.877 56.287 -0.001 0.000 1.144 20 K CB 0.249 32.725 32.500 -0.039 0.000 0.878 20 K HN 0.369 nan 8.250 nan 0.000 0.458 21 T N 2.418 116.979 114.554 0.012 0.000 2.990 21 T HA 0.019 4.370 4.350 0.002 0.000 0.249 21 T C -0.489 174.189 174.700 -0.037 0.000 1.039 21 T CA 0.263 62.381 62.100 0.030 0.000 1.036 21 T CB 0.129 69.071 68.868 0.125 0.000 0.994 21 T HN 0.817 nan 8.240 nan 0.000 0.489 22 E N 0.828 120.923 120.200 -0.175 0.000 2.390 22 E HA 0.503 4.854 4.350 0.002 0.000 0.277 22 E C -3.128 173.273 176.600 -0.332 0.000 0.939 22 E CA -2.558 53.709 56.400 -0.223 0.000 0.769 22 E CB 0.901 30.487 29.700 -0.190 0.000 1.251 22 E HN -0.117 nan 8.360 nan 0.000 0.450 23 P HA -0.065 nan 4.420 nan 0.000 0.257 23 P C -0.466 176.663 177.300 -0.285 0.000 1.162 23 P CA 0.212 63.185 63.100 -0.211 0.000 0.762 23 P CB 0.258 31.874 31.700 -0.140 0.000 0.753 24 V N 1.698 121.445 119.914 -0.278 0.000 2.881 24 V HA 0.955 5.076 4.120 0.002 0.000 0.316 24 V C 0.347 176.318 176.094 -0.205 0.000 1.070 24 V CA -0.795 61.344 62.300 -0.268 0.000 0.976 24 V CB 1.970 33.626 31.823 -0.278 0.000 1.038 24 V HN 0.555 nan 8.190 nan 0.000 0.446 25 G N -0.190 108.519 108.800 -0.151 0.000 2.473 25 G HA2 0.601 4.562 3.960 0.002 0.000 0.321 25 G HA3 0.601 4.562 3.960 0.002 0.000 0.321 25 G C -1.369 173.469 174.900 -0.105 0.000 1.200 25 G CA -0.885 44.139 45.100 -0.126 0.000 0.963 25 G HN 0.632 nan 8.290 nan 0.000 0.483 26 Y N 0.224 120.517 120.300 -0.012 0.000 2.805 26 Y HA -0.035 4.516 4.550 0.002 0.000 0.337 26 Y C 1.747 177.652 175.900 0.008 0.000 1.252 26 Y CA 1.911 60.009 58.100 -0.003 0.000 1.515 26 Y CB 0.295 38.754 38.460 -0.001 0.000 1.305 26 Y HN 0.894 nan 8.280 nan 0.000 0.600 27 N N -1.179 117.638 118.700 0.194 0.000 2.900 27 N HA -0.293 4.448 4.740 0.002 0.000 0.240 27 N C -0.179 175.395 175.510 0.107 0.000 0.953 27 N CA 0.810 53.939 53.050 0.132 0.000 0.950 27 N CB -0.732 37.826 38.487 0.118 0.000 1.102 27 N HN 0.743 nan 8.380 nan 0.000 0.593 28 E N 1.359 121.609 120.200 0.084 0.000 2.414 28 E HA 0.028 4.379 4.350 0.002 0.000 0.263 28 E C -0.015 176.645 176.600 0.101 0.000 1.000 28 E CA -0.228 56.218 56.400 0.077 0.000 0.914 28 E CB 0.480 30.208 29.700 0.047 0.000 0.948 28 E HN 0.058 nan 8.360 nan 0.000 0.444 29 I N 6.045 126.687 120.570 0.120 0.000 2.396 29 I HA 0.083 4.254 4.170 0.002 0.000 0.289 29 I C 0.359 176.555 176.117 0.133 0.000 1.056 29 I CA -0.104 61.285 61.300 0.148 0.000 1.365 29 I CB 0.068 38.165 38.000 0.162 0.000 1.407 29 I HN 0.325 nan 8.210 nan 0.000 0.509 30 V N 3.868 123.848 119.914 0.111 0.000 3.040 30 V HA 0.623 4.744 4.120 0.002 0.000 0.312 30 V C -0.476 175.612 176.094 -0.011 0.000 1.115 30 V CA -0.965 61.393 62.300 0.097 0.000 0.998 30 V CB 2.305 34.255 31.823 0.211 0.000 1.042 30 V HN 0.719 nan 8.190 nan 0.000 0.433 31 N N 1.650 120.281 118.700 -0.114 0.000 2.372 31 N HA 0.702 5.443 4.740 0.002 0.000 0.291 31 N C -1.230 174.158 175.510 -0.204 0.000 1.024 31 N CA -0.668 52.304 53.050 -0.129 0.000 0.873 31 N CB 1.974 40.397 38.487 -0.107 0.000 1.206 31 N HN 0.693 nan 8.380 nan 0.000 0.486 32 I N 2.260 122.746 120.570 -0.139 0.000 2.339 32 I HA 0.208 4.379 4.170 0.002 0.000 0.290 32 I C -0.026 176.028 176.117 -0.104 0.000 0.994 32 I CA -0.863 60.356 61.300 -0.136 0.000 1.191 32 I CB 1.187 39.125 38.000 -0.103 0.000 1.343 32 I HN 0.323 nan 8.210 nan 0.000 0.458 33 K N 5.866 126.201 120.400 -0.109 0.000 2.263 33 K HA 0.551 4.872 4.320 0.002 0.000 0.282 33 K C -0.579 175.989 176.600 -0.053 0.000 1.089 33 K CA -0.643 55.597 56.287 -0.077 0.000 0.907 33 K CB 0.989 33.440 32.500 -0.082 0.000 1.148 33 K HN 0.386 nan 8.250 nan 0.000 0.470 34 M N 2.441 122.016 119.600 -0.041 0.000 2.245 34 M HA 0.067 4.548 4.480 0.002 0.000 0.330 34 M C 1.627 177.915 176.300 -0.021 0.000 1.098 34 M CA 0.716 55.999 55.300 -0.028 0.000 1.172 34 M CB 0.905 33.491 32.600 -0.025 0.000 1.467 34 M HN 0.920 nan 8.290 nan 0.000 0.454 35 G N 0.605 109.397 108.800 -0.014 0.000 2.507 35 G HA2 -0.311 3.650 3.960 0.002 0.000 0.221 35 G HA3 -0.311 3.650 3.960 0.002 0.000 0.221 35 G C 1.175 176.070 174.900 -0.007 0.000 1.119 35 G CA 1.378 46.473 45.100 -0.009 0.000 0.751 35 G HN 0.897 nan 8.290 nan 0.000 0.574 36 D N 0.023 120.418 120.400 -0.009 0.000 2.190 36 D HA 0.053 4.694 4.640 0.002 0.000 0.200 36 D C 2.102 178.396 176.300 -0.009 0.000 0.992 36 D CA 2.232 56.227 54.000 -0.008 0.000 0.854 36 D CB -0.419 40.375 40.800 -0.010 0.000 0.936 36 D HN 0.513 nan 8.370 nan 0.000 0.462 37 G N -1.429 107.363 108.800 -0.014 0.000 2.201 37 G HA2 -0.220 3.741 3.960 0.002 0.000 0.212 37 G HA3 -0.220 3.741 3.960 0.002 0.000 0.212 37 G C 0.488 175.376 174.900 -0.019 0.000 0.994 37 G CA 0.531 45.622 45.100 -0.015 0.000 0.644 37 G HN 0.685 nan 8.290 nan 0.000 0.508 38 T N -1.155 113.388 114.554 -0.019 0.000 2.918 38 T HA 0.707 5.058 4.350 0.002 0.000 0.283 38 T C -0.107 174.576 174.700 -0.029 0.000 1.001 38 T CA -0.443 61.645 62.100 -0.020 0.000 1.041 38 T CB 2.815 71.674 68.868 -0.014 0.000 1.028 38 T HN 0.776 nan 8.240 nan 0.000 0.511 39 V N 2.389 122.285 119.914 -0.029 0.000 2.448 39 V HA 0.492 4.613 4.120 0.002 0.000 0.295 39 V C 0.184 176.260 176.094 -0.029 0.000 1.025 39 V CA -0.964 61.312 62.300 -0.041 0.000 0.859 39 V CB 1.401 33.195 31.823 -0.048 0.000 0.988 39 V HN 0.824 nan 8.190 nan 0.000 0.431 40 R N 4.341 124.818 120.500 -0.039 0.000 2.460 40 R HA 0.579 4.920 4.340 0.002 0.000 0.303 40 R C -0.244 176.038 176.300 -0.030 0.000 0.968 40 R CA -0.842 55.241 56.100 -0.028 0.000 0.889 40 R CB 1.778 32.052 30.300 -0.044 0.000 1.123 40 R HN 0.708 nan 8.270 nan 0.000 0.455 41 R N 1.218 121.737 120.500 0.031 0.000 2.410 41 R HA 0.632 4.973 4.340 0.002 0.000 0.288 41 R C -0.194 176.075 176.300 -0.053 0.000 1.051 41 R CA -0.620 55.537 56.100 0.095 0.000 1.021 41 R CB 1.292 31.746 30.300 0.256 0.000 1.032 41 R HN 0.749 nan 8.270 nan 0.000 0.481 42 G N 0.543 109.229 108.800 -0.190 0.000 2.600 42 G HA2 0.293 4.254 3.960 0.002 0.000 0.293 42 G HA3 0.293 4.254 3.960 0.002 0.000 0.293 42 G C -1.900 172.782 174.900 -0.364 0.000 1.408 42 G CA -0.744 43.952 45.100 -0.674 0.000 0.782 42 G HN 0.546 nan 8.290 nan 0.000 0.482 43 Q N -0.206 119.346 119.800 -0.413 0.000 2.353 43 Q HA 0.585 4.927 4.340 0.002 0.000 0.268 43 Q C -0.745 175.209 176.000 -0.076 0.000 1.045 43 Q CA -0.683 55.071 55.803 -0.083 0.000 0.811 43 Q CB 2.387 31.161 28.738 0.060 0.000 1.305 43 Q HN 0.405 nan 8.270 nan 0.000 0.447 44 V N 5.865 125.778 119.914 -0.002 0.000 2.450 44 V HA -0.081 4.040 4.120 0.002 0.000 0.281 44 V C 1.003 177.117 176.094 0.033 0.000 1.019 44 V CA 0.355 62.649 62.300 -0.010 0.000 1.062 44 V CB 0.667 32.481 31.823 -0.015 0.000 0.979 44 V HN 0.886 nan 8.190 nan 0.000 0.477 45 L N 2.973 124.194 121.223 -0.002 0.000 2.145 45 L HA 0.304 4.645 4.340 0.002 0.000 0.201 45 L C 0.651 177.615 176.870 0.157 0.000 1.075 45 L CA 1.711 56.579 54.840 0.048 0.000 0.773 45 L CB 0.342 42.372 42.059 -0.049 0.000 0.936 45 L HN 0.784 nan 8.230 nan 0.000 0.451 46 D N -2.016 118.431 120.400 0.078 0.000 2.755 46 D HA 0.234 4.875 4.640 0.002 0.000 0.277 46 D C -1.651 174.635 176.300 -0.022 0.000 1.261 46 D CA -0.066 53.999 54.000 0.109 0.000 0.759 46 D CB 2.033 42.918 40.800 0.142 0.000 1.279 46 D HN -0.055 nan 8.370 nan 0.000 0.420 47 S N -0.286 115.388 115.700 -0.045 0.000 2.537 47 S HA 0.585 5.056 4.470 0.002 0.000 0.271 47 S C 0.013 174.602 174.600 -0.018 0.000 1.148 47 S CA 0.096 58.267 58.200 -0.049 0.000 0.868 47 S CB 1.201 64.327 63.200 -0.124 0.000 1.115 47 S HN 0.519 nan 8.310 nan 0.000 0.461 48 S N 3.037 118.742 115.700 0.008 0.000 2.354 48 S HA 0.667 5.138 4.470 0.002 0.000 0.209 48 S C 1.353 175.945 174.600 -0.012 0.000 1.248 48 S CA 0.248 58.455 58.200 0.011 0.000 1.211 48 S CB -0.554 62.664 63.200 0.029 0.000 0.896 48 S HN 1.361 nan 8.310 nan 0.000 0.447 49 A N -0.823 121.994 122.820 -0.005 0.000 2.288 49 A HA 0.336 4.658 4.320 0.002 0.000 0.216 49 A C 1.457 179.032 177.584 -0.015 0.000 1.199 49 A CA 0.456 52.483 52.037 -0.016 0.000 0.891 49 A CB -0.167 18.827 19.000 -0.009 0.000 0.923 49 A HN 0.742 nan 8.150 nan 0.000 0.500 50 D N -1.233 119.166 120.400 -0.002 0.000 2.486 50 D HA 0.286 4.927 4.640 0.002 0.000 0.243 50 D C -0.610 175.702 176.300 0.019 0.000 1.146 50 D CA 0.323 54.326 54.000 0.004 0.000 0.821 50 D CB 0.779 41.584 40.800 0.009 0.000 1.201 50 D HN 0.318 nan 8.370 nan 0.000 0.525 51 I N 1.220 121.808 120.570 0.030 0.000 2.619 51 I HA 0.257 4.428 4.170 0.002 0.000 0.292 51 I C -0.627 175.528 176.117 0.065 0.000 1.100 51 I CA -0.846 60.495 61.300 0.069 0.000 1.043 51 I CB 2.834 40.894 38.000 0.101 0.000 1.239 51 I HN -0.374 nan 8.210 nan 0.000 0.420 52 V N 6.128 126.083 119.914 0.069 0.000 2.581 52 V HA 0.491 4.612 4.120 0.002 0.000 0.303 52 V C -0.326 175.763 176.094 -0.008 0.000 1.041 52 V CA -0.811 61.499 62.300 0.017 0.000 0.907 52 V CB 2.140 33.965 31.823 0.003 0.000 0.994 52 V HN 0.374 nan 8.190 nan 0.000 0.442 53 V N 4.811 124.676 119.914 -0.082 0.000 2.357 53 V HA 0.483 4.604 4.120 0.002 0.000 0.284 53 V C -0.169 175.786 176.094 -0.232 0.000 1.018 53 V CA -0.424 61.727 62.300 -0.249 0.000 0.841 53 V CB 1.525 33.226 31.823 -0.204 0.000 0.991 53 V HN 0.615 nan 8.190 nan 0.000 0.437 54 V N 4.506 124.241 119.914 -0.299 0.000 2.667 54 V HA 0.481 4.602 4.120 0.002 0.000 0.308 54 V C -0.170 175.734 176.094 -0.316 0.000 1.048 54 V CA -0.706 61.447 62.300 -0.245 0.000 0.928 54 V CB 1.946 33.651 31.823 -0.196 0.000 1.004 54 V HN 0.928 nan 8.190 nan 0.000 0.444 55 Q N 2.512 122.124 119.800 -0.314 0.000 2.400 55 Q HA 0.544 4.885 4.340 0.002 0.000 0.255 55 Q C -0.948 174.735 176.000 -0.529 0.000 1.008 55 Q CA -0.247 55.341 55.803 -0.358 0.000 0.841 55 Q CB 1.818 30.400 28.738 -0.259 0.000 1.220 55 Q HN 0.636 nan 8.270 nan 0.000 0.474 56 V N 4.531 124.183 119.914 -0.437 0.000 3.133 56 V HA 0.154 4.276 4.120 0.002 0.000 0.305 56 V C -0.133 175.693 176.094 -0.447 0.000 1.084 56 V CA 0.396 62.421 62.300 -0.458 0.000 1.089 56 V CB 0.649 32.333 31.823 -0.232 0.000 1.073 56 V HN 0.889 nan 8.190 nan 0.000 0.477 57 F N 0.350 120.280 119.950 -0.034 0.000 2.373 57 F HA 0.432 4.960 4.527 0.001 0.000 0.253 57 F C 0.933 176.722 175.800 -0.019 0.000 0.954 57 F CA 0.604 58.592 58.000 -0.021 0.000 1.136 57 F CB -1.076 37.914 39.000 -0.015 0.000 1.342 57 F HN 0.570 nan 8.300 nan 0.000 0.701 69 V N 2.276 122.198 119.914 0.013 0.000 3.006 69 V HA 0.470 4.592 4.120 0.002 0.000 0.357 69 V C 0.728 176.842 176.094 0.032 0.000 1.377 69 V CA -0.377 61.933 62.300 0.017 0.000 1.198 69 V CB -0.771 31.062 31.823 0.016 0.000 1.216 69 V HN 0.415 nan 8.190 nan 0.000 0.520 70 I N -3.086 117.507 120.570 0.038 0.000 3.204 70 I HA 0.557 4.728 4.170 0.002 0.000 0.313 70 I C 0.194 176.368 176.117 0.095 0.000 1.082 70 I CA -1.120 60.223 61.300 0.073 0.000 1.033 70 I CB 0.556 38.601 38.000 0.076 0.000 1.304 70 I HN 0.139 nan 8.210 nan 0.000 0.536 71 F N 2.039 121.990 119.950 0.002 0.000 2.590 71 F HA 0.182 4.710 4.527 0.002 0.000 0.389 71 F C 0.419 176.217 175.800 -0.004 0.000 1.049 71 F CA 0.436 58.434 58.000 -0.004 0.000 1.199 71 F CB 0.171 39.165 39.000 -0.009 0.000 1.058 71 F HN 0.583 nan 8.300 nan 0.000 0.556 72 T N 5.953 120.078 114.554 -0.716 0.000 2.809 72 T HA 0.654 5.005 4.350 0.002 0.000 0.296 72 T C 0.017 174.080 174.700 -1.061 0.000 1.015 72 T CA -0.176 61.486 62.100 -0.730 0.000 0.954 72 T CB -0.046 68.638 68.868 -0.306 0.000 0.950 72 T HN 0.964 nan 8.240 nan 0.000 0.450 73 G N 3.253 111.397 108.800 -1.093 0.000 2.412 73 G HA2 0.553 4.514 3.960 0.002 0.000 0.318 73 G HA3 0.553 4.514 3.960 0.002 0.000 0.318 73 G C -0.529 174.241 174.900 -0.217 0.000 1.146 73 G CA -0.555 44.144 45.100 -0.669 0.000 0.882 73 G HN 0.667 nan 8.290 nan 0.000 0.501 74 E N 0.260 120.426 120.200 -0.057 0.000 2.301 74 E HA 0.191 4.543 4.350 0.002 0.000 0.275 74 E C 0.165 176.769 176.600 0.006 0.000 1.030 74 E CA -0.151 56.235 56.400 -0.023 0.000 0.852 74 E CB 1.647 31.351 29.700 0.007 0.000 1.060 74 E HN 0.324 nan 8.360 nan 0.000 0.401 75 T N 2.615 117.167 114.554 -0.004 0.000 2.888 75 T HA 0.069 4.420 4.350 0.002 0.000 0.301 75 T C 0.181 174.900 174.700 0.032 0.000 1.001 75 T CA -0.569 61.540 62.100 0.016 0.000 1.147 75 T CB -0.016 68.855 68.868 0.004 0.000 0.931 75 T HN 0.223 nan 8.240 nan 0.000 0.541 76 L N 5.810 127.068 121.223 0.059 0.000 2.540 76 L HA 0.286 4.627 4.340 0.002 0.000 0.276 76 L C 0.053 176.931 176.870 0.015 0.000 1.212 76 L CA 0.974 55.843 54.840 0.048 0.000 0.893 76 L CB -0.062 42.043 42.059 0.077 0.000 1.138 76 L HN 0.641 nan 8.230 nan 0.000 0.491 77 K N 4.539 124.938 120.400 -0.001 0.000 2.385 77 K HA 0.537 4.858 4.320 0.002 0.000 0.248 77 K C -1.473 175.108 176.600 -0.031 0.000 0.955 77 K CA -1.029 55.248 56.287 -0.018 0.000 0.816 77 K CB 2.135 34.627 32.500 -0.015 0.000 1.250 77 K HN 0.493 nan 8.250 nan 0.000 0.434 78 L N 4.145 125.340 121.223 -0.047 0.000 2.264 78 L HA 0.332 4.673 4.340 0.002 0.000 0.289 78 L C -2.296 174.532 176.870 -0.070 0.000 1.044 78 L CA -1.864 52.946 54.840 -0.049 0.000 0.807 78 L CB 0.860 42.884 42.059 -0.059 0.000 1.192 78 L HN 0.408 nan 8.230 nan 0.000 0.425 79 P HA 0.040 nan 4.420 nan 0.000 0.252 79 P C -0.606 176.613 177.300 -0.135 0.000 1.635 79 P CA 0.003 63.060 63.100 -0.071 0.000 1.206 79 P CB -0.134 31.546 31.700 -0.034 0.000 1.911 80 A N 2.233 124.903 122.820 -0.250 0.000 2.450 80 A HA 0.491 4.812 4.320 0.002 0.000 0.255 80 A C 0.490 177.758 177.584 -0.527 0.000 1.096 80 A CA 0.093 51.808 52.037 -0.537 0.000 0.778 80 A CB 0.085 18.548 19.000 -0.894 0.000 1.031 80 A HN 0.446 nan 8.150 nan 0.000 0.494 81 S N 1.121 116.572 115.700 -0.414 0.000 2.580 81 S HA 0.224 4.695 4.470 0.002 0.000 0.281 81 S C 0.335 175.010 174.600 0.125 0.000 1.129 81 S CA 0.148 58.323 58.200 -0.042 0.000 0.862 81 S CB 1.048 64.230 63.200 -0.029 0.000 1.090 81 S HN 1.756 nan 8.310 nan 0.000 0.451 82 V N 2.450 122.456 119.914 0.153 0.000 2.720 82 V HA -0.034 4.087 4.120 0.002 0.000 0.256 82 V C 1.366 177.462 176.094 0.004 0.000 1.082 82 V CA 2.556 64.856 62.300 0.001 0.000 1.101 82 V CB -0.583 31.258 31.823 0.030 0.000 0.693 82 V HN 0.873 nan 8.190 nan 0.000 0.479 83 D N 0.057 120.466 120.400 0.016 0.000 2.350 83 D HA -0.082 4.560 4.640 0.002 0.000 0.216 83 D C 2.002 178.281 176.300 -0.034 0.000 0.968 83 D CA 0.980 54.976 54.000 -0.007 0.000 0.894 83 D CB -0.137 40.660 40.800 -0.004 0.000 0.909 83 D HN 0.477 nan 8.370 nan 0.000 0.520 84 L N 0.163 121.363 121.223 -0.038 0.000 2.079 84 L HA -0.118 4.223 4.340 0.002 0.000 0.210 84 L C 1.072 177.882 176.870 -0.099 0.000 1.081 84 L CA 0.527 55.324 54.840 -0.072 0.000 0.752 84 L CB -0.401 41.631 42.059 -0.046 0.000 0.896 84 L HN 0.000 nan 8.230 nan 0.000 0.433 85 L N 0.540 121.721 121.223 -0.070 0.000 2.499 85 L HA 0.089 4.430 4.340 0.002 0.000 0.273 85 L C 1.289 178.118 176.870 -0.068 0.000 1.195 85 L CA 0.636 55.434 54.840 -0.070 0.000 0.882 85 L CB 0.098 42.130 42.059 -0.046 0.000 1.133 85 L HN 0.391 nan 8.230 nan 0.000 0.483 86 G N 2.088 110.839 108.800 -0.083 0.000 2.157 86 G HA2 -0.195 3.766 3.960 0.002 0.000 0.248 86 G HA3 -0.195 3.766 3.960 0.002 0.000 0.248 86 G C 0.161 175.000 174.900 -0.101 0.000 0.979 86 G CA -0.473 44.583 45.100 -0.073 0.000 0.650 86 G HN 0.486 nan 8.290 nan 0.000 0.529 87 R N -0.441 119.970 120.500 -0.148 0.000 2.778 87 R HA 0.772 5.113 4.340 0.002 0.000 0.277 87 R C -0.307 175.848 176.300 -0.242 0.000 0.977 87 R CA -0.997 55.003 56.100 -0.165 0.000 0.950 87 R CB 1.370 31.578 30.300 -0.153 0.000 1.165 87 R HN 0.232 nan 8.270 nan 0.000 0.474 88 I N 3.373 123.822 120.570 -0.203 0.000 2.389 88 I HA 0.377 4.548 4.170 0.002 0.000 0.288 88 I C -0.313 175.695 176.117 -0.182 0.000 0.999 88 I CA -0.380 60.790 61.300 -0.216 0.000 1.129 88 I CB 1.197 39.114 38.000 -0.139 0.000 1.288 88 I HN 0.194 nan 8.210 nan 0.000 0.444 89 L N 4.425 125.504 121.223 -0.240 0.000 2.279 89 L HA 0.613 4.954 4.340 0.002 0.000 0.262 89 L C 0.416 177.304 176.870 0.029 0.000 1.019 89 L CA -0.778 53.988 54.840 -0.124 0.000 0.823 89 L CB 2.014 43.959 42.059 -0.190 0.000 1.358 89 L HN 0.600 nan 8.230 nan 0.000 0.432 90 S N -0.556 115.202 115.700 0.096 0.000 2.661 90 S HA 0.257 4.728 4.470 0.002 0.000 0.265 90 S C 1.183 175.918 174.600 0.225 0.000 1.225 90 S CA -0.037 58.244 58.200 0.135 0.000 0.986 90 S CB 1.071 64.320 63.200 0.083 0.000 1.008 90 S HN 0.800 nan 8.310 nan 0.000 0.565 91 G N 0.375 109.260 108.800 0.142 0.000 2.469 91 G HA2 -0.157 3.804 3.960 0.002 0.000 0.220 91 G HA3 -0.157 3.804 3.960 0.002 0.000 0.220 91 G C 1.322 176.225 174.900 0.006 0.000 1.136 91 G CA 0.924 46.066 45.100 0.071 0.000 0.759 91 G HN 0.691 nan 8.290 nan 0.000 0.562 92 S N -0.126 115.595 115.700 0.035 0.000 2.561 92 S HA 0.312 4.784 4.470 0.002 0.000 0.225 92 S C 1.611 176.249 174.600 0.063 0.000 0.977 92 S CA 0.778 58.984 58.200 0.010 0.000 0.926 92 S CB -0.125 63.086 63.200 0.017 0.000 0.769 92 S HN 1.303 nan 8.310 nan 0.000 0.533 93 G N 1.833 110.745 108.800 0.186 0.000 2.289 93 G HA2 -0.221 3.740 3.960 0.002 0.000 0.280 93 G HA3 -0.221 3.740 3.960 0.002 0.000 0.280 93 G C -0.402 174.571 174.900 0.122 0.000 1.089 93 G CA -0.075 45.198 45.100 0.288 0.000 0.939 93 G HN 0.413 nan 8.290 nan 0.000 0.499 94 E N 0.630 120.880 120.200 0.084 0.000 2.166 94 E HA 0.567 4.918 4.350 0.002 0.000 0.275 94 E C -1.901 174.710 176.600 0.017 0.000 0.941 94 E CA -2.202 54.221 56.400 0.038 0.000 0.784 94 E CB 1.681 31.400 29.700 0.031 0.000 1.115 94 E HN 0.139 nan 8.360 nan 0.000 0.399 95 P HA -0.075 nan 4.420 nan 0.000 0.263 95 P C -0.224 177.066 177.300 -0.017 0.000 1.168 95 P CA 0.494 63.579 63.100 -0.025 0.000 0.759 95 P CB 0.590 32.276 31.700 -0.024 0.000 0.782 96 R N 1.724 122.207 120.500 -0.029 0.000 2.509 96 R HA 0.043 4.384 4.340 0.002 0.000 0.297 96 R C 0.261 176.548 176.300 -0.022 0.000 0.951 96 R CA 0.185 56.275 56.100 -0.017 0.000 1.103 96 R CB 0.452 30.746 30.300 -0.009 0.000 1.283 96 R HN 0.491 nan 8.270 nan 0.000 0.534 97 D N -1.380 119.000 120.400 -0.032 0.000 2.398 97 D HA 0.141 4.782 4.640 0.002 0.000 0.210 97 D C 1.170 177.456 176.300 -0.022 0.000 1.094 97 D CA 0.614 54.595 54.000 -0.031 0.000 0.839 97 D CB 0.689 41.461 40.800 -0.046 0.000 0.963 97 D HN 0.154 nan 8.370 nan 0.000 0.506 98 G N -0.258 108.530 108.800 -0.018 0.000 2.217 98 G HA2 -0.195 3.766 3.960 0.002 0.000 0.246 98 G HA3 -0.195 3.766 3.960 0.002 0.000 0.246 98 G C 0.779 175.669 174.900 -0.016 0.000 0.990 98 G CA 0.035 45.127 45.100 -0.014 0.000 0.627 98 G HN 0.772 nan 8.290 nan 0.000 0.522 99 G N 0.840 109.626 108.800 -0.022 0.000 2.716 99 G HA2 0.521 4.482 3.960 0.002 0.000 0.251 99 G HA3 0.521 4.482 3.960 0.002 0.000 0.251 99 G C -1.304 173.584 174.900 -0.020 0.000 1.224 99 G CA 0.141 45.227 45.100 -0.023 0.000 0.891 99 G HN 0.431 nan 8.290 nan 0.000 0.561 100 P HA 0.229 nan 4.420 nan 0.000 0.281 100 P C 0.111 177.401 177.300 -0.017 0.000 1.249 100 P CA -0.685 62.407 63.100 -0.015 0.000 0.810 100 P CB 0.833 32.525 31.700 -0.012 0.000 1.008 101 R N 1.849 122.341 120.500 -0.013 0.000 2.715 101 R HA -0.010 4.331 4.340 0.002 0.000 0.266 101 R C 0.116 176.406 176.300 -0.016 0.000 0.981 101 R CA 0.350 56.442 56.100 -0.012 0.000 1.105 101 R CB -0.782 29.514 30.300 -0.008 0.000 0.953 101 R HN 0.439 nan 8.270 nan 0.000 0.432 102 I N 2.203 122.762 120.570 -0.017 0.000 2.322 102 I HA 0.009 4.180 4.170 0.002 0.000 0.292 102 I C 0.630 176.734 176.117 -0.021 0.000 1.060 102 I CA -0.631 60.656 61.300 -0.023 0.000 1.309 102 I CB 1.256 39.239 38.000 -0.027 0.000 1.415 102 I HN 0.346 nan 8.210 nan 0.000 0.492 103 V N 10.621 130.525 119.914 -0.018 0.000 2.397 103 V HA 0.235 4.356 4.120 0.002 0.000 0.262 103 V C -1.833 174.249 176.094 -0.020 0.000 1.047 103 V CA -0.989 61.303 62.300 -0.014 0.000 1.003 103 V CB 0.521 32.341 31.823 -0.006 0.000 1.037 103 V HN 0.578 nan 8.190 nan 0.000 0.480 104 P HA 0.508 nan 4.420 nan 0.000 0.282 104 P C -0.832 176.454 177.300 -0.023 0.000 1.287 104 P CA -0.297 62.774 63.100 -0.048 0.000 0.792 104 P CB 0.943 32.605 31.700 -0.063 0.000 1.163 105 D N -3.782 116.602 120.400 -0.026 0.000 2.538 105 D HA 0.115 4.756 4.640 0.002 0.000 0.241 105 D C -0.023 176.279 176.300 0.002 0.000 1.297 105 D CA 0.024 54.029 54.000 0.009 0.000 0.804 105 D CB 0.116 40.948 40.800 0.053 0.000 1.122 105 D HN 0.094 nan 8.370 nan 0.000 0.519 106 Q N 0.858 120.624 119.800 -0.055 0.000 2.331 106 Q HA 0.303 4.645 4.340 0.002 0.000 0.249 106 Q C -1.444 174.494 176.000 -0.102 0.000 0.913 106 Q CA -0.258 55.508 55.803 -0.062 0.000 0.874 106 Q CB 2.503 31.197 28.738 -0.074 0.000 1.384 106 Q HN 0.229 nan 8.270 nan 0.000 0.427 107 L N 4.515 125.705 121.223 -0.054 0.000 2.270 107 L HA 0.455 4.797 4.340 0.002 0.000 0.286 107 L C -0.287 176.559 176.870 -0.040 0.000 1.059 107 L CA -0.258 54.551 54.840 -0.051 0.000 0.839 107 L CB 0.481 42.523 42.059 -0.029 0.000 1.221 107 L HN 0.331 nan 8.230 nan 0.000 0.431 108 L N 2.846 124.036 121.223 -0.055 0.000 2.282 108 L HA 0.266 4.607 4.340 0.002 0.000 0.288 108 L C 0.208 177.064 176.870 -0.024 0.000 1.033 108 L CA -0.824 53.998 54.840 -0.031 0.000 0.807 108 L CB 1.639 43.680 42.059 -0.029 0.000 1.209 108 L HN 0.475 nan 8.230 nan 0.000 0.423 109 D N 3.433 123.827 120.400 -0.011 0.000 2.536 109 D HA -0.127 4.514 4.640 0.002 0.000 0.260 109 D C 1.035 177.330 176.300 -0.008 0.000 1.270 109 D CA 0.540 54.537 54.000 -0.004 0.000 0.934 109 D CB 0.688 41.488 40.800 -0.000 0.000 1.129 109 D HN 0.450 nan 8.370 nan 0.000 0.533 110 I N 3.409 123.971 120.570 -0.013 0.000 2.850 110 I HA -0.239 3.932 4.170 0.002 0.000 0.266 110 I C 0.682 176.793 176.117 -0.010 0.000 1.257 110 I CA 0.653 61.930 61.300 -0.038 0.000 1.465 110 I CB -0.079 37.873 38.000 -0.079 0.000 1.091 110 I HN 0.364 nan 8.210 nan 0.000 0.467 111 N N 0.631 119.350 118.700 0.033 0.000 2.370 111 N HA 0.101 4.843 4.740 0.002 0.000 0.198 111 N C 1.156 176.683 175.510 0.028 0.000 1.156 111 N CA 0.707 53.794 53.050 0.062 0.000 0.839 111 N CB 0.487 39.021 38.487 0.078 0.000 0.989 111 N HN 0.383 nan 8.380 nan 0.000 0.468 112 G N 0.111 108.919 108.800 0.013 0.000 2.184 112 G HA2 -0.343 3.618 3.960 0.002 0.000 0.264 112 G HA3 -0.343 3.618 3.960 0.002 0.000 0.264 112 G C 0.649 175.554 174.900 0.008 0.000 0.975 112 G CA 0.326 45.435 45.100 0.016 0.000 0.642 112 G HN 0.485 nan 8.290 nan 0.000 0.536 113 A N -0.657 122.165 122.820 0.003 0.000 2.640 113 A HA 0.846 5.167 4.320 0.002 0.000 0.282 113 A C 1.648 179.227 177.584 -0.008 0.000 1.357 113 A CA 1.116 53.151 52.037 -0.004 0.000 0.946 113 A CB -0.251 18.745 19.000 -0.007 0.000 1.065 113 A HN 1.687 nan 8.150 nan 0.000 0.541 114 A N -1.213 121.601 122.820 -0.010 0.000 2.027 114 A HA 0.592 4.913 4.320 0.002 0.000 0.196 114 A C 0.306 177.878 177.584 -0.019 0.000 1.573 114 A CA 0.480 52.511 52.037 -0.010 0.000 1.097 114 A CB 0.123 19.122 19.000 -0.002 0.000 1.196 114 A HN 0.527 nan 8.150 nan 0.000 0.462 115 M N 0.502 120.080 119.600 -0.037 0.000 2.321 115 M HA 0.484 4.966 4.480 0.002 0.000 0.315 115 M C -1.342 174.876 176.300 -0.136 0.000 1.052 115 M CA -0.480 54.767 55.300 -0.088 0.000 0.936 115 M CB 1.302 33.852 32.600 -0.084 0.000 1.639 115 M HN 0.177 nan 8.290 nan 0.000 0.433 116 N N 5.226 123.820 118.700 -0.177 0.000 2.817 116 N HA 0.441 5.182 4.740 0.002 0.000 0.234 116 N C -2.209 173.072 175.510 -0.383 0.000 1.066 116 N CA -1.628 51.313 53.050 -0.181 0.000 0.926 116 N CB 1.125 39.566 38.487 -0.076 0.000 1.176 116 N HN 0.412 nan 8.380 nan 0.000 0.506 117 P HA -0.043 nan 4.420 nan 0.000 0.231 117 P C -0.733 176.226 177.300 -0.569 0.000 1.168 117 P CA 0.701 63.267 63.100 -0.891 0.000 0.779 117 P CB 0.101 31.278 31.700 -0.871 0.000 0.844 118 Y N 0.460 120.675 120.300 -0.142 0.000 2.359 118 Y HA 0.391 4.941 4.550 0.001 0.000 0.334 118 Y C 1.292 177.169 175.900 -0.038 0.000 1.058 118 Y CA -1.245 56.821 58.100 -0.057 0.000 1.244 118 Y CB 0.321 38.760 38.460 -0.035 0.000 1.187 118 Y HN -0.062 nan 8.280 nan 0.000 0.510 119 A N 3.798 126.707 122.820 0.149 0.000 2.257 119 A HA 0.509 4.830 4.320 0.002 0.000 0.289 119 A C 0.204 177.841 177.584 0.089 0.000 1.095 119 A CA -0.958 51.136 52.037 0.096 0.000 0.836 119 A CB 0.442 19.495 19.000 0.089 0.000 1.111 119 A HN 0.893 nan 8.150 nan 0.000 0.497 120 R N 0.080 120.617 120.500 0.062 0.000 4.496 120 R HA 0.375 4.716 4.340 0.002 0.000 0.211 120 R C -1.291 175.036 176.300 0.046 0.000 1.738 120 R CA 0.267 56.395 56.100 0.047 0.000 1.528 120 R CB -0.541 29.780 30.300 0.035 0.000 1.414 120 R HN 0.492 nan 8.270 nan 0.000 0.812 121 L N 1.736 122.992 121.223 0.055 0.000 2.410 121 L HA 0.508 4.849 4.340 0.002 0.000 0.270 121 L C -2.043 174.856 176.870 0.049 0.000 0.983 121 L CA -2.417 52.455 54.840 0.054 0.000 0.822 121 L CB 2.386 44.486 42.059 0.068 0.000 1.285 121 L HN 0.170 nan 8.230 nan 0.000 0.409 122 P HA 0.198 nan 4.420 nan 0.000 0.269 122 P C -2.643 174.681 177.300 0.041 0.000 1.209 122 P CA -1.104 62.015 63.100 0.031 0.000 0.776 122 P CB -0.207 31.506 31.700 0.023 0.000 0.876 123 P HA 0.156 nan 4.420 nan 0.000 0.267 123 P C 0.479 177.804 177.300 0.042 0.000 1.200 123 P CA 0.248 63.375 63.100 0.046 0.000 0.772 123 P CB 0.805 32.526 31.700 0.036 0.000 0.855 124 K N 0.617 121.046 120.400 0.049 0.000 3.857 124 K HA 0.150 4.471 4.320 0.002 0.000 0.259 124 K C 0.231 176.858 176.600 0.045 0.000 1.373 124 K CA -0.365 55.949 56.287 0.045 0.000 1.484 124 K CB -0.022 32.511 32.500 0.055 0.000 2.418 124 K HN 0.419 nan 8.250 nan 0.000 0.500 125 D N 0.566 120.991 120.400 0.042 0.000 2.274 125 D HA -0.014 4.627 4.640 0.002 0.000 0.256 125 D C -0.303 176.060 176.300 0.105 0.000 1.274 125 D CA 0.123 54.161 54.000 0.063 0.000 0.998 125 D CB 0.115 40.946 40.800 0.051 0.000 1.139 125 D HN -0.030 nan 8.370 nan 0.000 0.540 126 F N 0.428 120.347 119.950 -0.052 0.000 2.410 126 F HA 0.360 4.888 4.527 0.001 0.000 0.348 126 F C -0.193 175.565 175.800 -0.070 0.000 1.106 126 F CA -0.707 57.265 58.000 -0.047 0.000 1.163 126 F CB 0.216 39.200 39.000 -0.027 0.000 1.129 126 F HN 0.065 nan 8.300 nan 0.000 0.516 127 I N 5.804 126.031 120.570 -0.572 0.000 2.378 127 I HA 0.226 4.397 4.170 0.002 0.000 0.291 127 I C -0.463 174.922 176.117 -1.221 0.000 0.992 127 I CA -0.700 60.174 61.300 -0.710 0.000 1.154 127 I CB 1.637 39.468 38.000 -0.282 0.000 1.315 127 I HN 0.515 nan 8.210 nan 0.000 0.448 128 Q N 4.175 123.286 119.800 -1.148 0.000 2.349 128 Q HA 0.166 4.507 4.340 0.002 0.000 0.254 128 Q C 0.901 176.689 176.000 -0.353 0.000 0.980 128 Q CA -0.279 55.055 55.803 -0.782 0.000 0.924 128 Q CB 1.149 29.635 28.738 -0.419 0.000 1.209 128 Q HN 0.860 nan 8.270 nan 0.000 0.445 129 T N 0.030 114.469 114.554 -0.192 0.000 3.054 129 T HA 0.184 4.535 4.350 0.002 0.000 0.259 129 T C 1.279 175.942 174.700 -0.061 0.000 1.092 129 T CA 0.712 62.757 62.100 -0.092 0.000 1.121 129 T CB 0.160 69.010 68.868 -0.031 0.000 0.912 129 T HN 0.867 nan 8.240 nan 0.000 0.489 130 G N 1.406 110.176 108.800 -0.050 0.000 2.199 130 G HA2 -0.171 3.791 3.960 0.002 0.000 0.254 130 G HA3 -0.171 3.791 3.960 0.002 0.000 0.254 130 G C -0.009 174.859 174.900 -0.053 0.000 0.982 130 G CA 0.049 45.123 45.100 -0.043 0.000 0.632 130 G HN 0.571 nan 8.290 nan 0.000 0.529 131 I N 2.234 122.778 120.570 -0.043 0.000 2.312 131 I HA 0.364 4.536 4.170 0.002 0.000 0.290 131 I C 1.595 177.671 176.117 -0.069 0.000 1.008 131 I CA -0.022 61.236 61.300 -0.070 0.000 1.226 131 I CB 0.757 38.727 38.000 -0.051 0.000 1.371 131 I HN 0.015 nan 8.210 nan 0.000 0.468 132 S N 3.929 119.514 115.700 -0.190 0.000 2.359 132 S HA -0.180 4.291 4.470 0.002 0.000 0.224 132 S C 1.918 176.541 174.600 0.039 0.000 1.035 132 S CA 2.224 60.258 58.200 -0.278 0.000 1.018 132 S CB -0.204 62.414 63.200 -0.971 0.000 0.876 132 S HN 0.860 nan 8.310 nan 0.000 0.448 133 T N -0.136 114.458 114.554 0.067 0.000 3.072 133 T HA 0.163 4.514 4.350 0.002 0.000 0.266 133 T C 1.479 176.288 174.700 0.182 0.000 1.127 133 T CA 0.590 62.834 62.100 0.241 0.000 1.107 133 T CB -0.431 68.521 68.868 0.140 0.000 0.910 133 T HN 0.345 nan 8.240 nan 0.000 0.513 134 I N 0.990 121.633 120.570 0.122 0.000 2.834 134 I HA 0.084 4.255 4.170 0.002 0.000 0.239 134 I C 2.225 178.449 176.117 0.178 0.000 1.073 134 I CA 0.472 61.846 61.300 0.124 0.000 1.459 134 I CB -0.092 37.954 38.000 0.076 0.000 1.288 134 I HN 0.011 nan 8.210 nan 0.000 0.455 135 D N 1.408 121.919 120.400 0.184 0.000 2.149 135 D HA -0.139 4.502 4.640 0.002 0.000 0.198 135 D C 2.067 178.574 176.300 0.344 0.000 0.990 135 D CA 1.634 55.819 54.000 0.308 0.000 0.839 135 D CB -0.588 40.399 40.800 0.311 0.000 0.948 135 D HN 0.441 nan 8.370 nan 0.000 0.460 136 G N 0.184 109.158 108.800 0.290 0.000 2.434 136 G HA2 -0.204 3.757 3.960 0.002 0.000 0.214 136 G HA3 -0.204 3.757 3.960 0.002 0.000 0.214 136 G C 1.592 176.712 174.900 0.367 0.000 1.202 136 G CA 1.978 47.285 45.100 0.345 0.000 0.788 136 G HN 0.442 nan 8.290 nan 0.000 0.539 137 T N -3.068 111.664 114.554 0.297 0.000 2.975 137 T HA 0.205 4.556 4.350 0.002 0.000 0.257 137 T C 0.490 175.282 174.700 0.153 0.000 1.003 137 T CA 0.009 62.239 62.100 0.216 0.000 0.932 137 T CB 0.268 69.278 68.868 0.236 0.000 1.087 137 T HN 0.187 nan 8.240 nan 0.000 0.512 138 N N 1.442 120.238 118.700 0.160 0.000 2.703 138 N HA 0.281 5.022 4.740 0.002 0.000 0.283 138 N C -1.250 174.329 175.510 0.115 0.000 1.851 138 N CA -0.375 52.741 53.050 0.110 0.000 0.826 138 N CB 1.146 39.701 38.487 0.113 0.000 1.239 138 N HN 0.069 nan 8.380 nan 0.000 0.495 139 T N 1.171 115.795 114.554 0.117 0.000 2.902 139 T HA 0.055 4.406 4.350 0.002 0.000 0.301 139 T C 0.113 174.889 174.700 0.125 0.000 1.012 139 T CA 0.100 62.300 62.100 0.168 0.000 1.151 139 T CB 0.380 69.325 68.868 0.129 0.000 0.946 139 T HN 0.154 nan 8.240 nan 0.000 0.542 140 L N 5.947 127.244 121.223 0.122 0.000 2.305 140 L HA 0.565 4.906 4.340 0.002 0.000 0.281 140 L C -0.524 176.379 176.870 0.054 0.000 1.085 140 L CA -0.087 54.789 54.840 0.061 0.000 0.813 140 L CB 0.846 42.921 42.059 0.027 0.000 1.157 140 L HN 0.403 nan 8.230 nan 0.000 0.436 141 V N 5.731 125.674 119.914 0.048 0.000 2.667 141 V HA 0.500 4.621 4.120 0.002 0.000 0.308 141 V C 0.229 176.338 176.094 0.025 0.000 1.048 141 V CA -0.916 61.411 62.300 0.045 0.000 0.928 141 V CB 1.919 33.769 31.823 0.046 0.000 1.004 141 V HN 0.724 nan 8.190 nan 0.000 0.444 142 R N 2.673 123.174 120.500 0.001 0.000 2.502 142 R HA 0.358 4.699 4.340 0.002 0.000 0.292 142 R C 1.200 177.535 176.300 0.059 0.000 0.998 142 R CA 1.044 57.143 56.100 -0.003 0.000 1.056 142 R CB -0.004 30.227 30.300 -0.114 0.000 0.939 142 R HN 1.169 nan 8.270 nan 0.000 0.411 143 G N 1.774 110.630 108.800 0.093 0.000 2.143 143 G HA2 -0.330 3.631 3.960 0.002 0.000 0.249 143 G HA3 -0.330 3.631 3.960 0.002 0.000 0.249 143 G C 0.090 175.025 174.900 0.058 0.000 0.981 143 G CA 0.156 45.316 45.100 0.099 0.000 0.665 143 G HN 0.600 nan 8.290 nan 0.000 0.528 144 Q N 0.044 119.876 119.800 0.053 0.000 2.260 144 Q HA 0.626 4.967 4.340 0.002 0.000 0.238 144 Q C -0.013 176.016 176.000 0.048 0.000 0.948 144 Q CA -0.486 55.340 55.803 0.039 0.000 0.895 144 Q CB 0.505 29.265 28.738 0.038 0.000 1.218 144 Q HN 0.315 nan 8.270 nan 0.000 0.470 145 K N 2.868 123.294 120.400 0.044 0.000 2.367 145 K HA 0.400 4.721 4.320 0.002 0.000 0.263 145 K C -1.401 175.239 176.600 0.066 0.000 1.000 145 K CA -0.531 55.802 56.287 0.077 0.000 0.891 145 K CB 1.123 33.677 32.500 0.090 0.000 1.117 145 K HN 0.328 nan 8.250 nan 0.000 0.443 146 L N 5.624 126.885 121.223 0.063 0.000 2.492 146 L HA 0.396 4.737 4.340 0.002 0.000 0.258 146 L C -2.897 173.994 176.870 0.035 0.000 1.028 146 L CA -1.854 53.015 54.840 0.047 0.000 0.900 146 L CB 1.272 43.358 42.059 0.044 0.000 1.191 146 L HN 0.339 nan 8.230 nan 0.000 0.459 147 P HA 0.315 nan 4.420 nan 0.000 0.277 147 P C -0.414 176.906 177.300 0.034 0.000 1.240 147 P CA -0.029 63.065 63.100 -0.009 0.000 0.798 147 P CB 0.897 32.583 31.700 -0.024 0.000 0.979 148 I N 2.729 123.303 120.570 0.006 0.000 2.260 148 I HA 0.144 4.315 4.170 0.002 0.000 0.297 148 I C 0.290 176.432 176.117 0.040 0.000 1.143 148 I CA -0.515 60.811 61.300 0.042 0.000 1.271 148 I CB -0.556 37.462 38.000 0.030 0.000 1.461 148 I HN 0.264 nan 8.210 nan 0.000 0.530 149 F N 6.302 126.227 119.950 -0.042 0.000 2.506 149 F HA 0.097 4.625 4.527 0.002 0.000 0.369 149 F C 0.854 176.634 175.800 -0.033 0.000 1.114 149 F CA 0.816 58.789 58.000 -0.045 0.000 1.121 149 F CB 0.371 39.361 39.000 -0.018 0.000 1.104 149 F HN 0.419 nan 8.300 nan 0.000 0.564 150 S N 3.657 119.202 115.700 -0.257 0.000 2.998 150 S HA 0.967 5.439 4.470 0.002 0.000 0.307 150 S C -0.929 173.542 174.600 -0.215 0.000 1.063 150 S CA -0.079 58.039 58.200 -0.136 0.000 0.895 150 S CB 1.244 64.368 63.200 -0.127 0.000 1.362 150 S HN 0.869 nan 8.310 nan 0.000 0.657 151 A N 0.444 123.230 122.820 -0.057 0.000 2.599 151 A HA 0.708 5.029 4.320 0.002 0.000 0.290 151 A C -0.623 177.020 177.584 0.098 0.000 1.101 151 A CA -0.377 51.633 52.037 -0.044 0.000 0.674 151 A CB 0.844 19.828 19.000 -0.028 0.000 1.277 151 A HN 0.857 nan 8.150 nan 0.000 0.419 152 S N -0.421 115.317 115.700 0.064 0.000 2.525 152 S HA 0.428 4.899 4.470 0.002 0.000 0.285 152 S C 1.335 175.958 174.600 0.038 0.000 1.283 152 S CA 1.626 59.880 58.200 0.092 0.000 1.072 152 S CB -0.217 63.012 63.200 0.049 0.000 0.867 152 S HN 2.636 nan 8.310 nan 0.000 0.492 153 G N 3.451 112.255 108.800 0.006 0.000 2.176 153 G HA2 -0.179 3.782 3.960 0.002 0.000 0.232 153 G HA3 -0.179 3.782 3.960 0.002 0.000 0.232 153 G C -0.110 174.664 174.900 -0.211 0.000 0.986 153 G CA 0.145 45.199 45.100 -0.076 0.000 0.643 153 G HN 0.725 nan 8.290 nan 0.000 0.522 154 L N 1.106 122.212 121.223 -0.196 0.000 2.344 154 L HA 0.494 4.836 4.340 0.002 0.000 0.272 154 L C -1.474 175.212 176.870 -0.307 0.000 1.035 154 L CA -2.322 52.344 54.840 -0.290 0.000 0.807 154 L CB 1.571 43.578 42.059 -0.087 0.000 1.237 154 L HN -0.137 nan 8.230 nan 0.000 0.442 155 P HA 0.014 nan 4.420 nan 0.000 0.246 155 P C 0.346 177.658 177.300 0.019 0.000 1.686 155 P CA 0.003 63.085 63.100 -0.031 0.000 0.867 155 P CB -0.510 31.330 31.700 0.233 0.000 1.733 156 H N -1.185 117.947 119.070 0.104 0.000 2.387 156 H HA -0.146 4.412 4.556 0.002 0.000 0.299 156 H C 1.442 176.846 175.328 0.127 0.000 1.099 156 H CA 1.512 57.616 56.048 0.093 0.000 1.315 156 H CB -1.259 28.528 29.762 0.041 0.000 1.380 156 H HN 0.105 nan 8.280 nan 0.000 0.513 157 N N 0.150 118.937 118.700 0.145 0.000 2.244 157 N HA -0.108 4.633 4.740 0.002 0.000 0.183 157 N C 1.820 177.471 175.510 0.236 0.000 1.016 157 N CA 1.246 54.445 53.050 0.248 0.000 0.866 157 N CB -0.163 38.520 38.487 0.328 0.000 0.980 157 N HN 0.428 nan 8.380 nan 0.000 0.430 158 E N 0.619 120.943 120.200 0.208 0.000 2.106 158 E HA 0.020 4.371 4.350 0.002 0.000 0.192 158 E C 1.789 178.557 176.600 0.280 0.000 0.984 158 E CA 0.694 57.232 56.400 0.228 0.000 0.806 158 E CB -0.148 29.655 29.700 0.171 0.000 0.750 158 E HN 0.345 nan 8.360 nan 0.000 0.458 159 I N -0.068 120.672 120.570 0.284 0.000 2.133 159 I HA -0.248 3.924 4.170 0.002 0.000 0.238 159 I C 2.313 178.527 176.117 0.162 0.000 1.074 159 I CA 1.071 62.497 61.300 0.211 0.000 1.342 159 I CB -0.469 37.608 38.000 0.128 0.000 1.053 159 I HN 0.154 nan 8.210 nan 0.000 0.404 160 A N 1.225 124.149 122.820 0.174 0.000 1.940 160 A HA -0.191 4.130 4.320 0.002 0.000 0.219 160 A C 2.320 180.041 177.584 0.227 0.000 1.176 160 A CA 1.845 53.990 52.037 0.180 0.000 0.631 160 A CB -0.875 18.225 19.000 0.166 0.000 0.814 160 A HN 0.610 nan 8.150 nan 0.000 0.446 161 L N -2.308 119.019 121.223 0.173 0.000 2.341 161 L HA 0.013 4.354 4.340 0.002 0.000 0.214 161 L C 2.307 179.127 176.870 -0.083 0.000 1.115 161 L CA 1.753 56.575 54.840 -0.030 0.000 0.820 161 L CB -0.527 41.366 42.059 -0.277 0.000 0.944 161 L HN 0.482 nan 8.230 nan 0.000 0.452 162 Q N 0.967 120.782 119.800 0.025 0.000 2.061 162 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 162 Q C 2.210 178.224 176.000 0.023 0.000 0.984 162 Q CA 2.473 58.293 55.803 0.028 0.000 0.846 162 Q CB -0.230 28.577 28.738 0.114 0.000 0.902 162 Q HN 0.706 nan 8.270 nan 0.000 0.421 163 I N 0.471 121.077 120.570 0.062 0.000 2.361 163 I HA -0.259 3.913 4.170 0.002 0.000 0.251 163 I C 2.275 178.447 176.117 0.093 0.000 1.133 163 I CA 0.948 62.289 61.300 0.069 0.000 1.413 163 I CB -0.242 37.811 38.000 0.088 0.000 1.073 163 I HN 0.302 nan 8.210 nan 0.000 0.424 164 A N 0.540 123.418 122.820 0.097 0.000 1.929 164 A HA -0.125 4.196 4.320 0.002 0.000 0.216 164 A C 2.327 179.933 177.584 0.037 0.000 1.176 164 A CA 1.028 53.143 52.037 0.130 0.000 0.628 164 A CB -0.415 18.691 19.000 0.176 0.000 0.816 164 A HN 0.284 nan 8.150 nan 0.000 0.444 165 R N -0.752 119.694 120.500 -0.090 0.000 2.237 165 R HA -0.069 4.272 4.340 0.002 0.000 0.219 165 R C 1.601 177.887 176.300 -0.024 0.000 1.080 165 R CA 1.424 57.465 56.100 -0.097 0.000 0.995 165 R CB -0.083 30.128 30.300 -0.148 0.000 0.875 165 R HN 0.670 nan 8.270 nan 0.000 0.462 166 Q N -1.089 118.711 119.800 -0.000 0.000 2.288 166 Q HA 0.252 4.594 4.340 0.002 0.000 0.256 166 Q C -0.056 175.914 176.000 -0.050 0.000 0.835 166 Q CA -0.212 55.578 55.803 -0.021 0.000 0.958 166 Q CB 1.059 29.781 28.738 -0.028 0.000 1.125 166 Q HN 0.148 nan 8.270 nan 0.000 0.513 167 A N 1.680 124.491 122.820 -0.016 0.000 2.483 167 A HA 0.415 4.736 4.320 0.002 0.000 0.238 167 A C 0.274 177.556 177.584 -0.504 0.000 1.070 167 A CA 0.442 52.388 52.037 -0.152 0.000 0.770 167 A CB 0.236 19.270 19.000 0.057 0.000 1.008 167 A HN 0.279 nan 8.150 nan 0.000 0.497 168 S N -0.984 114.237 115.700 -0.798 0.000 2.636 168 S HA 0.589 5.060 4.470 0.002 0.000 0.268 168 S C -0.927 173.186 174.600 -0.811 0.000 1.159 168 S CA -0.120 57.493 58.200 -0.978 0.000 0.815 168 S CB 1.055 63.996 63.200 -0.432 0.000 1.130 168 S HN 1.854 nan 8.310 nan 0.000 0.471 169 V N -1.501 118.077 119.914 -0.561 0.000 2.289 169 V HA 0.559 4.680 4.120 0.002 0.000 0.272 169 V C -3.103 172.923 176.094 -0.114 0.000 1.026 169 V CA -2.142 59.978 62.300 -0.299 0.000 0.807 169 V CB -0.050 31.677 31.823 -0.161 0.000 1.044 169 V HN 0.694 nan 8.190 nan 0.000 0.443 170 P HA 0.189 nan 4.420 nan 0.000 0.260 170 P C 1.282 178.618 177.300 0.059 0.000 1.172 170 P CA 1.823 64.946 63.100 0.039 0.000 0.760 170 P CB 0.609 32.398 31.700 0.148 0.000 0.773 171 G N 2.288 111.116 108.800 0.047 0.000 2.180 171 G HA2 -0.298 3.663 3.960 0.002 0.000 0.263 171 G HA3 -0.298 3.663 3.960 0.002 0.000 0.263 171 G C 0.508 175.449 174.900 0.069 0.000 0.989 171 G CA 0.403 45.536 45.100 0.055 0.000 0.692 171 G HN 0.749 nan 8.290 nan 0.000 0.526 172 S N 0.200 115.948 115.700 0.081 0.000 2.528 172 S HA 0.405 4.876 4.470 0.002 0.000 0.277 172 S C 1.599 176.267 174.600 0.113 0.000 1.297 172 S CA 0.534 58.808 58.200 0.124 0.000 1.052 172 S CB 0.555 63.870 63.200 0.191 0.000 0.917 172 S HN 0.549 nan 8.310 nan 0.000 0.492 173 E N 2.792 123.052 120.200 0.100 0.000 2.435 173 E HA 0.062 4.413 4.350 0.002 0.000 0.195 173 E C -0.033 176.604 176.600 0.063 0.000 1.029 173 E CA 0.036 56.477 56.400 0.070 0.000 0.865 173 E CB 0.027 29.756 29.700 0.048 0.000 0.833 173 E HN 0.395 nan 8.360 nan 0.000 0.510 174 S N 1.455 117.205 115.700 0.084 0.000 2.499 174 S HA 0.457 4.929 4.470 0.002 0.000 0.275 174 S C 0.165 174.835 174.600 0.116 0.000 1.257 174 S CA -0.415 57.800 58.200 0.025 0.000 1.050 174 S CB 1.312 64.409 63.200 -0.171 0.000 0.937 174 S HN 0.436 nan 8.310 nan 0.000 0.490 175 A N 2.816 125.686 122.820 0.082 0.000 2.409 175 A HA 0.521 4.842 4.320 0.002 0.000 0.246 175 A C -0.410 177.310 177.584 0.225 0.000 1.099 175 A CA 0.015 52.133 52.037 0.136 0.000 0.789 175 A CB 0.028 19.077 19.000 0.083 0.000 1.053 175 A HN 0.709 nan 8.150 nan 0.000 0.503 176 F N -0.418 119.574 119.950 0.069 0.000 2.546 176 F HA 0.665 5.193 4.527 0.001 0.000 0.320 176 F C 0.091 175.929 175.800 0.064 0.000 1.076 176 F CA 0.055 58.108 58.000 0.088 0.000 0.928 176 F CB 1.811 40.857 39.000 0.076 0.000 1.189 176 F HN 0.845 nan 8.300 nan 0.000 0.465 177 A N 3.425 125.851 122.820 -0.657 0.000 2.594 177 A HA 0.835 5.156 4.320 0.002 0.000 0.291 177 A C -2.086 175.132 177.584 -0.610 0.000 1.105 177 A CA -0.713 51.067 52.037 -0.430 0.000 0.694 177 A CB 1.639 20.520 19.000 -0.198 0.000 1.291 177 A HN 0.648 nan 8.150 nan 0.000 0.410 178 V N 0.221 119.991 119.914 -0.241 0.000 2.656 178 V HA 0.618 4.739 4.120 0.002 0.000 0.307 178 V C -0.804 175.295 176.094 0.008 0.000 1.051 178 V CA -0.614 61.629 62.300 -0.094 0.000 0.893 178 V CB 1.784 33.663 31.823 0.094 0.000 0.999 178 V HN 0.712 nan 8.190 nan 0.000 0.426 179 V N 4.637 124.583 119.914 0.053 0.000 2.325 179 V HA 0.408 4.529 4.120 0.002 0.000 0.280 179 V C -0.777 175.414 176.094 0.162 0.000 1.016 179 V CA -0.337 62.026 62.300 0.105 0.000 0.818 179 V CB 1.225 33.119 31.823 0.118 0.000 1.019 179 V HN 0.732 nan 8.190 nan 0.000 0.434 180 F N 4.461 124.416 119.950 0.008 0.000 2.410 180 F HA 0.764 5.292 4.527 0.002 0.000 0.349 180 F C 0.365 176.199 175.800 0.057 0.000 1.117 180 F CA -0.318 57.697 58.000 0.026 0.000 1.104 180 F CB 1.111 40.116 39.000 0.008 0.000 1.122 180 F HN 0.501 nan 8.300 nan 0.000 0.483 181 A N 5.071 127.800 122.820 -0.152 0.000 2.335 181 A HA 0.836 5.157 4.320 0.002 0.000 0.304 181 A C -1.366 176.156 177.584 -0.105 0.000 1.118 181 A CA -0.407 51.646 52.037 0.026 0.000 0.757 181 A CB 0.780 19.795 19.000 0.025 0.000 1.188 181 A HN 1.073 nan 8.150 nan 0.000 0.460 182 A N 4.041 126.943 122.820 0.138 0.000 2.319 182 A HA 0.760 5.081 4.320 0.002 0.000 0.310 182 A C -0.192 177.512 177.584 0.200 0.000 1.152 182 A CA -0.489 51.665 52.037 0.194 0.000 0.783 182 A CB 0.530 19.853 19.000 0.538 0.000 1.184 182 A HN 1.310 nan 8.150 nan 0.000 0.474 183 M N 1.327 121.016 119.600 0.148 0.000 2.535 183 M HA 0.729 5.210 4.480 0.002 0.000 0.314 183 M C 0.488 176.868 176.300 0.133 0.000 1.153 183 M CA 0.224 55.605 55.300 0.136 0.000 0.924 183 M CB 1.636 34.310 32.600 0.124 0.000 1.710 183 M HN 1.757 nan 8.290 nan 0.000 0.451 184 G N 2.975 111.843 108.800 0.114 0.000 2.366 184 G HA2 -0.214 3.747 3.960 0.002 0.000 0.299 184 G HA3 -0.214 3.747 3.960 0.002 0.000 0.299 184 G C -0.362 174.598 174.900 0.100 0.000 1.020 184 G CA 0.796 45.953 45.100 0.095 0.000 1.026 184 G HN 1.086 nan 8.290 nan 0.000 0.512 185 I N -1.982 118.654 120.570 0.111 0.000 2.822 185 I HA 0.891 5.062 4.170 0.002 0.000 0.312 185 I C 0.691 176.836 176.117 0.046 0.000 1.011 185 I CA -0.498 60.862 61.300 0.100 0.000 1.105 185 I CB 1.961 40.057 38.000 0.160 0.000 1.291 185 I HN 0.255 nan 8.210 nan 0.000 0.474 186 T N 0.291 114.850 114.554 0.009 0.000 2.874 186 T HA 0.264 4.615 4.350 0.002 0.000 0.281 186 T C 0.822 175.502 174.700 -0.033 0.000 0.994 186 T CA -0.594 61.500 62.100 -0.011 0.000 1.015 186 T CB 0.999 69.854 68.868 -0.021 0.000 1.028 186 T HN 0.707 nan 8.240 nan 0.000 0.523 187 N N 0.847 119.534 118.700 -0.021 0.000 2.104 187 N HA -0.138 4.603 4.740 0.002 0.000 0.190 187 N C 1.624 177.108 175.510 -0.042 0.000 1.024 187 N CA 1.417 54.454 53.050 -0.023 0.000 0.853 187 N CB -0.222 38.260 38.487 -0.010 0.000 1.008 187 N HN 0.675 nan 8.380 nan 0.000 0.424 188 E N 1.277 121.449 120.200 -0.047 0.000 2.012 188 E HA -0.206 4.146 4.350 0.002 0.000 0.197 188 E C 1.932 178.473 176.600 -0.098 0.000 1.007 188 E CA 1.436 57.802 56.400 -0.056 0.000 0.816 188 E CB -0.328 29.339 29.700 -0.055 0.000 0.762 188 E HN 0.593 nan 8.360 nan 0.000 0.451 189 E N 0.398 120.494 120.200 -0.173 0.000 2.338 189 E HA -0.077 4.274 4.350 0.002 0.000 0.197 189 E C 1.908 178.128 176.600 -0.633 0.000 1.007 189 E CA 0.869 57.041 56.400 -0.380 0.000 0.849 189 E CB -0.072 29.391 29.700 -0.394 0.000 0.774 189 E HN 0.208 nan 8.360 nan 0.000 0.506 190 A N 1.941 124.580 122.820 -0.302 0.000 1.855 190 A HA -0.191 4.130 4.320 0.002 0.000 0.215 190 A C 2.252 179.780 177.584 -0.094 0.000 1.191 190 A CA 1.316 53.253 52.037 -0.168 0.000 0.613 190 A CB -0.318 18.661 19.000 -0.036 0.000 0.829 190 A HN 0.126 nan 8.150 nan 0.000 0.442 191 Q N -1.618 118.149 119.800 -0.056 0.000 2.226 191 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 191 Q C 1.780 177.794 176.000 0.023 0.000 0.975 191 Q CA 1.634 57.434 55.803 -0.004 0.000 0.866 191 Q CB -0.607 28.133 28.738 0.004 0.000 0.915 191 Q HN 0.879 nan 8.270 nan 0.000 0.440 192 Y N 0.262 120.483 120.300 -0.132 0.000 2.206 192 Y HA -0.114 4.437 4.550 0.002 0.000 0.292 192 Y C 1.911 177.874 175.900 0.106 0.000 1.123 192 Y CA 1.129 59.190 58.100 -0.065 0.000 1.142 192 Y CB -0.406 37.978 38.460 -0.127 0.000 1.006 192 Y HN 0.001 nan 8.280 nan 0.000 0.518 193 F N -0.516 119.450 119.950 0.026 0.000 2.102 193 F HA -0.294 4.235 4.527 0.002 0.000 0.298 193 F C 2.435 178.249 175.800 0.023 0.000 1.105 193 F CA 0.970 58.958 58.000 -0.021 0.000 1.239 193 F CB -0.466 38.600 39.000 0.109 0.000 0.991 193 F HN 0.070 nan 8.300 nan 0.000 0.474 194 M N 0.544 120.260 119.600 0.192 0.000 2.080 194 M HA -0.211 4.270 4.480 0.002 0.000 0.260 194 M C 2.483 178.817 176.300 0.057 0.000 1.068 194 M CA 2.221 57.584 55.300 0.106 0.000 1.109 194 M CB -0.706 31.924 32.600 0.050 0.000 1.342 194 M HN 0.202 nan 8.290 nan 0.000 0.405 195 S N -0.374 115.321 115.700 -0.009 0.000 2.368 195 S HA -0.189 4.282 4.470 0.002 0.000 0.224 195 S C 1.678 176.214 174.600 -0.108 0.000 1.029 195 S CA 1.489 59.656 58.200 -0.055 0.000 0.988 195 S CB -0.721 62.437 63.200 -0.071 0.000 0.838 195 S HN 0.496 nan 8.310 nan 0.000 0.462 196 D N 0.004 120.271 120.400 -0.220 0.000 2.219 196 D HA -0.047 4.594 4.640 0.002 0.000 0.205 196 D C 1.371 177.503 176.300 -0.280 0.000 0.970 196 D CA 0.809 54.616 54.000 -0.321 0.000 0.851 196 D CB -0.083 40.387 40.800 -0.550 0.000 0.943 196 D HN 0.466 nan 8.370 nan 0.000 0.488 197 F N 1.332 121.173 119.950 -0.182 0.000 2.293 197 F HA -0.034 4.494 4.527 0.002 0.000 0.297 197 F C 2.574 178.308 175.800 -0.109 0.000 1.089 197 F CA 0.791 58.696 58.000 -0.158 0.000 1.377 197 F CB 0.191 39.086 39.000 -0.175 0.000 1.051 197 F HN 0.023 nan 8.300 nan 0.000 0.511 198 E N 1.181 121.434 120.200 0.088 0.000 2.042 198 E HA -0.187 4.164 4.350 0.002 0.000 0.189 198 E C 1.818 178.417 176.600 -0.002 0.000 0.974 198 E CA 1.135 57.557 56.400 0.037 0.000 0.806 198 E CB -0.741 28.970 29.700 0.018 0.000 0.769 198 E HN 0.437 nan 8.360 nan 0.000 0.451 199 K N 1.572 121.954 120.400 -0.030 0.000 2.439 199 K HA -0.014 4.308 4.320 0.002 0.000 0.197 199 K C 1.965 178.536 176.600 -0.049 0.000 1.041 199 K CA 1.519 57.782 56.287 -0.039 0.000 0.970 199 K CB -0.095 32.378 32.500 -0.045 0.000 0.773 199 K HN 0.217 nan 8.250 nan 0.000 0.479 200 T N -3.864 110.650 114.554 -0.067 0.000 3.031 200 T HA 0.254 4.605 4.350 0.002 0.000 0.254 200 T C 1.620 176.297 174.700 -0.039 0.000 1.060 200 T CA 0.560 62.618 62.100 -0.070 0.000 1.135 200 T CB 0.203 69.000 68.868 -0.120 0.000 0.896 200 T HN 0.433 nan 8.240 nan 0.000 0.472 201 G N 0.685 109.474 108.800 -0.018 0.000 2.195 201 G HA2 -0.139 3.823 3.960 0.002 0.000 0.224 201 G HA3 -0.139 3.823 3.960 0.002 0.000 0.224 201 G C 1.215 176.137 174.900 0.036 0.000 0.990 201 G CA 0.277 45.382 45.100 0.009 0.000 0.639 201 G HN 1.035 nan 8.290 nan 0.000 0.514 202 A N 0.004 122.840 122.820 0.027 0.000 2.024 202 A HA 0.234 4.555 4.320 0.002 0.000 0.220 202 A C 2.335 180.056 177.584 0.228 0.000 1.164 202 A CA 2.211 54.294 52.037 0.077 0.000 0.643 202 A CB -0.237 18.721 19.000 -0.070 0.000 0.806 202 A HN 1.335 nan 8.150 nan 0.000 0.451 203 L N 0.582 121.963 121.223 0.263 0.000 2.079 203 L HA -0.186 4.155 4.340 0.002 0.000 0.210 203 L C 2.142 179.047 176.870 0.058 0.000 1.081 203 L CA 2.401 57.348 54.840 0.178 0.000 0.752 203 L CB -0.743 41.379 42.059 0.105 0.000 0.896 203 L HN 0.489 nan 8.230 nan 0.000 0.433 204 E N 0.668 120.900 120.200 0.053 0.000 2.233 204 E HA -0.269 4.082 4.350 0.002 0.000 0.199 204 E C 1.549 178.164 176.600 0.025 0.000 1.004 204 E CA 1.595 58.011 56.400 0.027 0.000 0.819 204 E CB -0.370 29.348 29.700 0.030 0.000 0.738 204 E HN 0.724 nan 8.360 nan 0.000 0.478 205 R N -0.214 120.315 120.500 0.047 0.000 2.613 205 R HA 0.573 4.914 4.340 0.002 0.000 0.361 205 R C -0.004 176.306 176.300 0.016 0.000 1.072 205 R CA -0.041 56.084 56.100 0.041 0.000 1.089 205 R CB 0.746 31.099 30.300 0.087 0.000 1.343 205 R HN -0.030 nan 8.270 nan 0.000 0.571 206 A N 0.589 123.405 122.820 -0.007 0.000 2.449 206 A HA 0.558 4.879 4.320 0.002 0.000 0.302 206 A C -1.277 176.221 177.584 -0.143 0.000 1.048 206 A CA -0.757 51.251 52.037 -0.048 0.000 0.708 206 A CB 2.359 21.359 19.000 -0.000 0.000 1.274 206 A HN 0.110 nan 8.150 nan 0.000 0.410 207 V N 3.395 123.216 119.914 -0.155 0.000 2.398 207 V HA 0.637 4.759 4.120 0.002 0.000 0.286 207 V C -0.836 175.050 176.094 -0.346 0.000 1.026 207 V CA -0.291 61.845 62.300 -0.274 0.000 0.868 207 V CB 1.303 32.986 31.823 -0.234 0.000 0.982 207 V HN 0.742 nan 8.190 nan 0.000 0.443 208 V N 7.875 127.495 119.914 -0.491 0.000 2.435 208 V HA 0.562 4.683 4.120 0.002 0.000 0.290 208 V C -0.679 175.143 176.094 -0.453 0.000 1.030 208 V CA -0.395 61.673 62.300 -0.386 0.000 0.881 208 V CB 1.598 33.132 31.823 -0.482 0.000 0.983 208 V HN 0.776 nan 8.190 nan 0.000 0.445 209 F N 5.099 125.062 119.950 0.021 0.000 2.460 209 F HA 0.616 5.145 4.527 0.002 0.000 0.341 209 F C -0.194 175.659 175.800 0.089 0.000 1.130 209 F CA -0.517 57.501 58.000 0.029 0.000 0.962 209 F CB 1.477 40.480 39.000 0.005 0.000 1.171 209 F HN 0.178 nan 8.300 nan 0.000 0.436 210 L N 4.357 125.724 121.223 0.240 0.000 2.294 210 L HA 0.392 4.734 4.340 0.002 0.000 0.283 210 L C -0.199 176.778 176.870 0.178 0.000 1.015 210 L CA -0.516 54.463 54.840 0.231 0.000 0.831 210 L CB 1.136 43.322 42.059 0.211 0.000 1.217 210 L HN 0.587 nan 8.230 nan 0.000 0.420 211 N N 5.037 123.839 118.700 0.170 0.000 2.426 211 N HA 0.449 5.190 4.740 0.002 0.000 0.275 211 N C -1.154 174.425 175.510 0.116 0.000 1.019 211 N CA -0.500 52.624 53.050 0.124 0.000 0.941 211 N CB 1.345 39.894 38.487 0.104 0.000 1.123 211 N HN 0.488 nan 8.380 nan 0.000 0.486 212 L N 2.718 123.993 121.223 0.086 0.000 2.343 212 L HA 0.369 4.711 4.340 0.002 0.000 0.275 212 L C 1.791 178.697 176.870 0.060 0.000 1.056 212 L CA -0.655 54.227 54.840 0.070 0.000 0.804 212 L CB 1.287 43.376 42.059 0.051 0.000 1.203 212 L HN 0.638 nan 8.230 nan 0.000 0.440 213 A N 1.069 123.922 122.820 0.055 0.000 2.042 213 A HA -0.238 4.083 4.320 0.002 0.000 0.222 213 A C 1.644 179.250 177.584 0.037 0.000 1.167 213 A CA 1.989 54.054 52.037 0.047 0.000 0.649 213 A CB -0.452 18.573 19.000 0.041 0.000 0.809 213 A HN 0.898 nan 8.150 nan 0.000 0.457 214 D N 0.356 120.776 120.400 0.034 0.000 2.103 214 D HA -0.014 4.627 4.640 0.002 0.000 0.199 214 D C 0.108 176.425 176.300 0.029 0.000 0.978 214 D CA 0.726 54.742 54.000 0.027 0.000 0.829 214 D CB -0.496 40.318 40.800 0.023 0.000 0.981 214 D HN 0.400 nan 8.370 nan 0.000 0.464 215 D N 1.413 121.834 120.400 0.034 0.000 2.443 215 D HA 0.031 4.673 4.640 0.002 0.000 0.234 215 D C -2.227 174.093 176.300 0.033 0.000 1.172 215 D CA -0.700 53.320 54.000 0.034 0.000 0.878 215 D CB -0.434 40.391 40.800 0.041 0.000 1.204 215 D HN 0.007 nan 8.370 nan 0.000 0.453 216 P HA -0.069 nan 4.420 nan 0.000 0.261 216 P C 0.357 177.679 177.300 0.036 0.000 1.165 216 P CA 0.243 63.362 63.100 0.033 0.000 0.759 216 P CB 0.457 32.177 31.700 0.032 0.000 0.772 217 A N 4.207 127.048 122.820 0.036 0.000 1.915 217 A HA -0.253 4.068 4.320 0.002 0.000 0.220 217 A C 2.148 179.758 177.584 0.044 0.000 1.198 217 A CA 2.447 54.504 52.037 0.033 0.000 0.647 217 A CB -1.640 17.378 19.000 0.030 0.000 0.825 217 A HN 0.419 nan 8.150 nan 0.000 0.456 218 V N -0.197 119.756 119.914 0.064 0.000 2.282 218 V HA -0.313 3.808 4.120 0.002 0.000 0.249 218 V C 2.524 178.659 176.094 0.068 0.000 1.057 218 V CA 2.475 64.839 62.300 0.107 0.000 1.032 218 V CB -0.756 31.142 31.823 0.125 0.000 0.645 218 V HN 0.779 nan 8.190 nan 0.000 0.447 219 E N -0.179 120.042 120.200 0.036 0.000 2.209 219 E HA -0.271 4.080 4.350 0.002 0.000 0.196 219 E C 2.435 179.029 176.600 -0.009 0.000 0.993 219 E CA 1.144 57.544 56.400 -0.000 0.000 0.819 219 E CB -0.083 29.627 29.700 0.016 0.000 0.745 219 E HN 0.467 nan 8.360 nan 0.000 0.477 220 R N 0.240 120.754 120.500 0.023 0.000 2.092 220 R HA -0.114 4.227 4.340 0.002 0.000 0.231 220 R C 2.176 178.518 176.300 0.070 0.000 1.119 220 R CA 1.342 57.471 56.100 0.048 0.000 0.970 220 R CB -0.119 30.212 30.300 0.052 0.000 0.864 220 R HN 0.235 nan 8.270 nan 0.000 0.440 221 I N 0.459 121.055 120.570 0.044 0.000 2.617 221 I HA -0.155 4.016 4.170 0.002 0.000 0.256 221 I C 2.203 178.282 176.117 -0.065 0.000 1.167 221 I CA 0.536 61.909 61.300 0.122 0.000 1.469 221 I CB -0.044 38.058 38.000 0.171 0.000 1.098 221 I HN 0.068 nan 8.210 nan 0.000 0.436 222 V N -2.401 117.301 119.914 -0.353 0.000 2.951 222 V HA -0.078 4.044 4.120 0.002 0.000 0.255 222 V C 2.203 178.089 176.094 -0.346 0.000 1.088 222 V CA 1.518 63.450 62.300 -0.614 0.000 1.109 222 V CB -1.034 30.385 31.823 -0.672 0.000 0.724 222 V HN 0.312 nan 8.190 nan 0.000 0.471 223 T N 1.914 116.349 114.554 -0.198 0.000 2.624 223 T HA -0.125 4.226 4.350 0.002 0.000 0.268 223 T C 0.032 174.580 174.700 -0.254 0.000 1.041 223 T CA 2.742 64.728 62.100 -0.190 0.000 1.159 223 T CB -1.487 67.356 68.868 -0.041 0.000 0.863 223 T HN 0.540 nan 8.240 nan 0.000 0.434 224 P HA 0.013 nan 4.420 nan 0.000 0.219 224 P C 1.416 178.590 177.300 -0.209 0.000 1.150 224 P CA 0.993 63.977 63.100 -0.192 0.000 0.814 224 P CB -0.058 31.502 31.700 -0.233 0.000 0.787 225 R N -1.285 119.081 120.500 -0.224 0.000 2.115 225 R HA 0.086 4.427 4.340 0.002 0.000 0.226 225 R C 2.192 178.345 176.300 -0.245 0.000 1.100 225 R CA 0.967 56.951 56.100 -0.194 0.000 0.980 225 R CB -0.673 29.517 30.300 -0.183 0.000 0.875 225 R HN 0.190 nan 8.270 nan 0.000 0.445 226 M N 0.563 119.932 119.600 -0.384 0.000 2.117 226 M HA -0.069 4.412 4.480 0.002 0.000 0.262 226 M C 2.424 178.351 176.300 -0.622 0.000 1.065 226 M CA 1.556 56.526 55.300 -0.551 0.000 1.114 226 M CB -0.739 31.332 32.600 -0.881 0.000 1.361 226 M HN 0.204 nan 8.290 nan 0.000 0.408 227 A N 0.253 122.721 122.820 -0.587 0.000 1.872 227 A HA -0.089 4.232 4.320 0.002 0.000 0.214 227 A C 2.247 179.785 177.584 -0.076 0.000 1.187 227 A CA 1.118 52.975 52.037 -0.301 0.000 0.614 227 A CB -0.870 18.045 19.000 -0.141 0.000 0.826 227 A HN 0.436 nan 8.150 nan 0.000 0.442 228 L N -0.559 120.615 121.223 -0.082 0.000 2.017 228 L HA -0.178 4.164 4.340 0.002 0.000 0.208 228 L C 2.827 179.709 176.870 0.020 0.000 1.073 228 L CA 1.812 56.651 54.840 -0.000 0.000 0.745 228 L CB -0.961 41.099 42.059 0.003 0.000 0.894 228 L HN 0.353 nan 8.230 nan 0.000 0.432 229 T N -0.056 114.482 114.554 -0.026 0.000 2.684 229 T HA -0.254 4.097 4.350 0.002 0.000 0.267 229 T C 2.017 176.750 174.700 0.055 0.000 1.036 229 T CA 1.456 63.556 62.100 -0.001 0.000 1.148 229 T CB -0.379 68.463 68.868 -0.044 0.000 0.863 229 T HN 0.470 nan 8.240 nan 0.000 0.436 230 A N 1.793 124.650 122.820 0.061 0.000 1.859 230 A HA 0.001 4.322 4.320 0.002 0.000 0.217 230 A C 2.723 180.400 177.584 0.155 0.000 1.198 230 A CA 2.334 54.460 52.037 0.148 0.000 0.629 230 A CB -1.433 17.706 19.000 0.232 0.000 0.830 230 A HN 0.540 nan 8.150 nan 0.000 0.446 231 A N -0.359 122.527 122.820 0.111 0.000 1.927 231 A HA -0.284 4.038 4.320 0.002 0.000 0.220 231 A C 1.907 179.538 177.584 0.079 0.000 1.185 231 A CA 2.098 54.185 52.037 0.083 0.000 0.639 231 A CB -0.726 18.323 19.000 0.082 0.000 0.820 231 A HN 0.694 nan 8.150 nan 0.000 0.451 232 E N -2.102 118.146 120.200 0.079 0.000 2.106 232 E HA -0.188 4.163 4.350 0.002 0.000 0.192 232 E C 1.858 178.518 176.600 0.100 0.000 0.984 232 E CA 1.344 57.759 56.400 0.025 0.000 0.806 232 E CB -0.286 29.387 29.700 -0.044 0.000 0.750 232 E HN 0.827 nan 8.360 nan 0.000 0.458 233 Y N 1.290 121.606 120.300 0.028 0.000 2.163 233 Y HA -0.169 4.382 4.550 0.002 0.000 0.288 233 Y C 1.805 177.737 175.900 0.053 0.000 1.136 233 Y CA 1.366 59.500 58.100 0.056 0.000 1.147 233 Y CB -0.133 38.343 38.460 0.027 0.000 0.987 233 Y HN -0.074 nan 8.280 nan 0.000 0.509 234 L N -0.259 120.909 121.223 -0.091 0.000 2.056 234 L HA -0.130 4.211 4.340 0.002 0.000 0.207 234 L C 2.808 179.612 176.870 -0.110 0.000 1.078 234 L CA 1.083 55.795 54.840 -0.213 0.000 0.749 234 L CB -1.082 40.903 42.059 -0.122 0.000 0.901 234 L HN 0.288 nan 8.230 nan 0.000 0.433 235 A N -0.624 122.175 122.820 -0.035 0.000 1.858 235 A HA -0.267 4.054 4.320 0.002 0.000 0.216 235 A C 2.204 179.794 177.584 0.010 0.000 1.190 235 A CA 1.821 53.853 52.037 -0.010 0.000 0.617 235 A CB -0.791 18.230 19.000 0.035 0.000 0.827 235 A HN 0.434 nan 8.150 nan 0.000 0.443 236 Y N 0.235 120.463 120.300 -0.120 0.000 2.177 236 Y HA 0.059 4.610 4.550 0.003 0.000 0.291 236 Y C 1.999 177.828 175.900 -0.119 0.000 1.117 236 Y CA 1.790 59.819 58.100 -0.117 0.000 1.114 236 Y CB -0.241 38.145 38.460 -0.123 0.000 1.017 236 Y HN 0.392 nan 8.280 nan 0.000 0.505 237 E N -1.435 118.625 120.200 -0.235 0.000 2.502 237 E HA -0.053 4.298 4.350 0.002 0.000 0.194 237 E C 0.322 176.727 176.600 -0.325 0.000 1.062 237 E CA 0.450 56.640 56.400 -0.351 0.000 0.867 237 E CB 0.092 29.660 29.700 -0.220 0.000 0.888 237 E HN 0.569 nan 8.360 nan 0.000 0.510 238 H N -1.563 117.281 119.070 -0.378 0.000 3.398 238 H HA 0.231 4.788 4.556 0.002 0.000 0.260 238 H C 0.461 175.666 175.328 -0.206 0.000 1.189 238 H CA 0.327 56.204 56.048 -0.284 0.000 1.145 238 H CB 1.604 31.190 29.762 -0.294 0.000 1.599 238 H HN 0.148 nan 8.280 nan 0.000 0.615 239 G N 1.678 110.408 108.800 -0.116 0.000 2.324 239 G HA2 -0.297 3.664 3.960 0.002 0.000 0.292 239 G HA3 -0.297 3.664 3.960 0.002 0.000 0.292 239 G C -0.106 174.715 174.900 -0.132 0.000 1.079 239 G CA 0.396 45.419 45.100 -0.128 0.000 1.026 239 G HN 0.240 nan 8.290 nan 0.000 0.506 240 M N 0.179 119.702 119.600 -0.127 0.000 2.598 240 M HA 0.400 4.881 4.480 0.002 0.000 0.317 240 M C -0.141 176.061 176.300 -0.164 0.000 1.179 240 M CA -0.937 54.290 55.300 -0.122 0.000 0.936 240 M CB 1.705 34.266 32.600 -0.066 0.000 1.713 240 M HN 0.199 nan 8.290 nan 0.000 0.460 241 H N 1.892 120.999 119.070 0.062 0.000 2.782 241 H HA 0.373 4.930 4.556 0.001 0.000 0.285 241 H C -0.993 174.261 175.328 -0.123 0.000 1.093 241 H CA -0.119 55.976 56.048 0.079 0.000 1.410 241 H CB 0.444 30.358 29.762 0.254 0.000 1.439 241 H HN 0.278 nan 8.280 nan 0.000 0.469 242 V N 5.637 125.555 119.914 0.008 0.000 2.417 242 V HA 0.112 4.234 4.120 0.002 0.000 0.291 242 V C 0.008 176.046 176.094 -0.094 0.000 1.024 242 V CA -0.912 61.295 62.300 -0.154 0.000 0.861 242 V CB 1.979 33.768 31.823 -0.057 0.000 0.985 242 V HN 0.388 nan 8.190 nan 0.000 0.436 243 L N 7.020 128.116 121.223 -0.212 0.000 2.272 243 L HA 0.635 4.977 4.340 0.002 0.000 0.289 243 L C -0.329 176.546 176.870 0.008 0.000 1.032 243 L CA 0.072 54.900 54.840 -0.020 0.000 0.810 243 L CB 1.494 43.614 42.059 0.103 0.000 1.205 243 L HN 0.466 nan 8.230 nan 0.000 0.422 244 V N 6.836 126.773 119.914 0.039 0.000 2.394 244 V HA 0.482 4.603 4.120 0.002 0.000 0.282 244 V C 0.172 176.270 176.094 0.007 0.000 1.031 244 V CA -0.377 61.943 62.300 0.033 0.000 0.881 244 V CB 1.250 33.096 31.823 0.040 0.000 0.982 244 V HN 0.618 nan 8.190 nan 0.000 0.451 245 I N 5.886 126.432 120.570 -0.041 0.000 2.436 245 I HA 0.490 4.661 4.170 0.002 0.000 0.289 245 I C -0.870 175.058 176.117 -0.315 0.000 1.010 245 I CA -0.366 60.846 61.300 -0.146 0.000 1.098 245 I CB 1.878 39.807 38.000 -0.118 0.000 1.266 245 I HN 0.398 nan 8.210 nan 0.000 0.434 246 L N 5.748 126.809 121.223 -0.271 0.000 2.377 246 L HA 0.308 4.649 4.340 0.002 0.000 0.270 246 L C 1.275 178.000 176.870 -0.242 0.000 0.991 246 L CA -0.387 54.297 54.840 -0.259 0.000 0.851 246 L CB 1.696 43.643 42.059 -0.186 0.000 1.218 246 L HN 0.726 nan 8.230 nan 0.000 0.420 247 T N -2.111 112.288 114.554 -0.259 0.000 2.759 247 T HA -0.105 4.246 4.350 0.002 0.000 0.269 247 T C 0.455 175.124 174.700 -0.052 0.000 1.042 247 T CA 1.123 63.144 62.100 -0.132 0.000 1.140 247 T CB -0.009 68.864 68.868 0.009 0.000 0.864 247 T HN 0.411 nan 8.240 nan 0.000 0.455 248 D N -0.453 119.924 120.400 -0.039 0.000 2.470 248 D HA 0.340 4.981 4.640 0.002 0.000 0.233 248 D C 0.528 176.824 176.300 -0.007 0.000 1.372 248 D CA -0.607 53.374 54.000 -0.031 0.000 0.994 248 D CB 1.059 41.875 40.800 0.027 0.000 1.377 248 D HN -0.023 nan 8.370 nan 0.000 0.586 249 I N 1.477 122.005 120.570 -0.069 0.000 2.761 249 I HA -0.115 4.056 4.170 0.002 0.000 0.261 249 I C 2.237 178.393 176.117 0.066 0.000 1.198 249 I CA 0.958 62.246 61.300 -0.020 0.000 1.482 249 I CB -1.304 36.602 38.000 -0.157 0.000 1.100 249 I HN 0.418 nan 8.210 nan 0.000 0.445 250 T N -1.071 113.485 114.554 0.003 0.000 2.812 250 T HA -0.088 4.263 4.350 0.002 0.000 0.264 250 T C 1.723 176.472 174.700 0.081 0.000 1.042 250 T CA 1.170 63.283 62.100 0.020 0.000 1.140 250 T CB -0.567 68.286 68.868 -0.025 0.000 0.870 250 T HN 0.135 nan 8.240 nan 0.000 0.445 251 N N 0.698 119.449 118.700 0.084 0.000 2.205 251 N HA -0.067 4.675 4.740 0.002 0.000 0.186 251 N C 1.411 176.997 175.510 0.127 0.000 1.015 251 N CA 1.152 54.263 53.050 0.102 0.000 0.862 251 N CB -0.517 38.030 38.487 0.100 0.000 0.986 251 N HN 0.616 nan 8.380 nan 0.000 0.429 252 Y N 0.657 120.980 120.300 0.038 0.000 2.220 252 Y HA 0.005 4.556 4.550 0.002 0.000 0.291 252 Y C 2.152 178.099 175.900 0.079 0.000 1.129 252 Y CA 1.385 59.516 58.100 0.051 0.000 1.161 252 Y CB -0.425 38.057 38.460 0.037 0.000 0.997 252 Y HN 0.060 nan 8.280 nan 0.000 0.522 253 A N 0.452 123.352 122.820 0.133 0.000 1.902 253 A HA -0.246 4.075 4.320 0.002 0.000 0.217 253 A C 2.229 179.913 177.584 0.167 0.000 1.181 253 A CA 1.873 53.959 52.037 0.081 0.000 0.623 253 A CB -1.009 17.976 19.000 -0.025 0.000 0.818 253 A HN 0.672 nan 8.150 nan 0.000 0.443 254 E N 0.065 120.374 120.200 0.182 0.000 2.058 254 E HA -0.183 4.169 4.350 0.002 0.000 0.194 254 E C 2.074 178.699 176.600 0.043 0.000 0.997 254 E CA 1.332 57.824 56.400 0.153 0.000 0.801 254 E CB -0.334 29.432 29.700 0.110 0.000 0.746 254 E HN 0.508 nan 8.360 nan 0.000 0.450 255 A N 0.665 123.475 122.820 -0.017 0.000 2.024 255 A HA -0.162 4.159 4.320 0.002 0.000 0.220 255 A C 2.095 179.631 177.584 -0.080 0.000 1.164 255 A CA 1.178 53.180 52.037 -0.059 0.000 0.643 255 A CB -0.497 18.445 19.000 -0.096 0.000 0.806 255 A HN 0.378 nan 8.150 nan 0.000 0.451 256 L N 0.177 121.331 121.223 -0.115 0.000 2.179 256 L HA -0.040 4.301 4.340 0.002 0.000 0.208 256 L C 2.456 179.338 176.870 0.019 0.000 1.096 256 L CA 1.933 56.738 54.840 -0.058 0.000 0.779 256 L CB -0.376 41.640 42.059 -0.071 0.000 0.922 256 L HN 0.603 nan 8.230 nan 0.000 0.443 257 R N -1.378 119.133 120.500 0.018 0.000 2.319 257 R HA 0.048 4.389 4.340 0.002 0.000 0.204 257 R C 0.100 176.361 176.300 -0.064 0.000 0.954 257 R CA 0.337 56.404 56.100 -0.056 0.000 1.066 257 R CB -0.094 30.085 30.300 -0.202 0.000 0.991 257 R HN 0.260 nan 8.270 nan 0.000 0.486 258 Q N 0.949 120.733 119.800 -0.027 0.000 2.318 258 Q HA 0.273 4.614 4.340 0.002 0.000 0.371 258 Q C -1.177 174.827 176.000 0.007 0.000 0.896 258 Q CA -0.225 55.566 55.803 -0.019 0.000 1.134 258 Q CB 1.250 29.978 28.738 -0.017 0.000 1.329 258 Q HN 0.205 nan 8.270 nan 0.000 0.413 259 M N -0.491 119.122 119.600 0.023 0.000 2.190 259 M HA 0.507 4.988 4.480 0.002 0.000 0.312 259 M C 0.723 177.055 176.300 0.053 0.000 0.990 259 M CA 0.174 55.506 55.300 0.054 0.000 0.927 259 M CB 1.546 34.197 32.600 0.085 0.000 1.571 259 M HN 0.435 nan 8.290 nan 0.000 0.427 260 G N 2.908 111.743 108.800 0.057 0.000 2.660 260 G HA2 -0.381 3.580 3.960 0.002 0.000 0.321 260 G HA3 -0.381 3.580 3.960 0.002 0.000 0.321 260 G C 0.952 175.830 174.900 -0.036 0.000 1.246 260 G CA 0.952 46.066 45.100 0.023 0.000 1.000 260 G HN 1.271 nan 8.290 nan 0.000 0.550 261 A N -0.090 122.707 122.820 -0.039 0.000 1.948 261 A HA 0.430 4.751 4.320 0.002 0.000 0.220 261 A C 1.683 179.241 177.584 -0.044 0.000 1.177 261 A CA 3.493 55.500 52.037 -0.050 0.000 0.636 261 A CB -0.671 18.309 19.000 -0.034 0.000 0.815 261 A HN 2.577 nan 8.150 nan 0.000 0.449 270 R N 0.008 120.460 120.500 -0.080 0.000 2.697 270 R HA 0.633 4.974 4.340 0.002 0.000 0.262 270 R C 0.767 176.989 176.300 -0.130 0.000 1.255 270 R CA 0.416 56.450 56.100 -0.110 0.000 1.136 270 R CB -0.136 30.125 30.300 -0.065 0.000 1.169 270 R HN 0.283 nan 8.270 nan 0.000 0.594 271 G N -0.830 107.851 108.800 -0.199 0.000 2.660 271 G HA2 -0.241 3.720 3.960 0.002 0.000 0.215 271 G HA3 -0.241 3.720 3.960 0.002 0.000 0.215 271 G C -1.400 173.230 174.900 -0.449 0.000 1.345 271 G CA -0.443 44.543 45.100 -0.189 0.000 0.877 271 G HN 0.438 nan 8.290 nan 0.000 0.549 272 Y N 0.191 120.462 120.300 -0.048 0.000 2.570 272 Y HA 0.618 5.169 4.550 0.002 0.000 0.345 272 Y C -1.600 174.179 175.900 -0.202 0.000 1.014 272 Y CA -1.408 56.621 58.100 -0.118 0.000 1.063 272 Y CB 1.653 40.039 38.460 -0.123 0.000 1.272 272 Y HN 0.601 nan 8.280 nan 0.000 0.477 273 P HA 0.108 nan 4.420 nan 0.000 0.270 273 P C 0.716 177.782 177.300 -0.390 0.000 1.223 273 P CA 0.119 62.969 63.100 -0.417 0.000 0.785 273 P CB 0.739 31.912 31.700 -0.879 0.000 0.923 274 G N 0.622 109.229 108.800 -0.323 0.000 2.422 274 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 274 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 274 G C 0.887 175.744 174.900 -0.072 0.000 1.140 274 G CA 0.471 45.507 45.100 -0.106 0.000 0.775 274 G HN 0.674 nan 8.290 nan 0.000 0.545 275 Y N -0.690 119.596 120.300 -0.025 0.000 2.578 275 Y HA 0.354 4.905 4.550 0.001 0.000 0.297 275 Y C 2.222 178.079 175.900 -0.072 0.000 1.176 275 Y CA -0.104 57.985 58.100 -0.017 0.000 1.315 275 Y CB -0.629 37.827 38.460 -0.008 0.000 1.031 275 Y HN 0.191 nan 8.280 nan 0.000 0.524 276 M N -0.090 119.450 119.600 -0.100 0.000 2.106 276 M HA -0.257 4.224 4.480 0.002 0.000 0.259 276 M C 1.308 177.552 176.300 -0.094 0.000 1.068 276 M CA 2.179 57.391 55.300 -0.147 0.000 1.100 276 M CB -0.368 31.968 32.600 -0.440 0.000 1.351 276 M HN 0.394 nan 8.290 nan 0.000 0.404 277 Y N -0.431 119.948 120.300 0.132 0.000 2.200 277 Y HA -0.166 4.386 4.550 0.002 0.000 0.290 277 Y C 2.541 178.490 175.900 0.082 0.000 1.137 277 Y CA 1.571 59.740 58.100 0.114 0.000 1.163 277 Y CB -0.980 37.537 38.460 0.094 0.000 0.988 277 Y HN 0.246 nan 8.280 nan 0.000 0.518 278 T N -0.417 114.265 114.554 0.213 0.000 2.788 278 T HA -0.214 4.137 4.350 0.002 0.000 0.268 278 T C 1.337 176.053 174.700 0.025 0.000 1.044 278 T CA 1.744 63.902 62.100 0.098 0.000 1.139 278 T CB -0.479 68.451 68.868 0.104 0.000 0.867 278 T HN 0.415 nan 8.240 nan 0.000 0.454 279 D N 0.825 121.278 120.400 0.088 0.000 2.084 279 D HA -0.050 4.591 4.640 0.002 0.000 0.194 279 D C 2.082 178.391 176.300 0.015 0.000 0.990 279 D CA 0.851 54.899 54.000 0.079 0.000 0.826 279 D CB -0.313 40.605 40.800 0.197 0.000 0.971 279 D HN 0.238 nan 8.370 nan 0.000 0.453 280 L N 0.201 121.454 121.223 0.051 0.000 2.081 280 L HA -0.211 4.130 4.340 0.002 0.000 0.212 280 L C 2.584 179.134 176.870 -0.534 0.000 1.080 280 L CA 1.200 56.026 54.840 -0.022 0.000 0.754 280 L CB -0.596 41.598 42.059 0.224 0.000 0.893 280 L HN 0.171 nan 8.230 nan 0.000 0.433 281 A N -0.110 122.261 122.820 -0.749 0.000 2.024 281 A HA -0.238 4.083 4.320 0.002 0.000 0.220 281 A C 2.334 179.454 177.584 -0.773 0.000 1.164 281 A CA 2.160 53.393 52.037 -1.340 0.000 0.643 281 A CB -0.895 17.739 19.000 -0.610 0.000 0.806 281 A HN 0.564 nan 8.150 nan 0.000 0.451 282 T N -2.482 111.833 114.554 -0.398 0.000 3.072 282 T HA 0.094 4.445 4.350 0.002 0.000 0.266 282 T C 1.580 176.149 174.700 -0.219 0.000 1.127 282 T CA 1.238 63.201 62.100 -0.228 0.000 1.107 282 T CB -0.314 68.495 68.868 -0.100 0.000 0.910 282 T HN 0.349 nan 8.240 nan 0.000 0.513 283 L N -0.489 120.549 121.223 -0.308 0.000 2.269 283 L HA 0.215 4.556 4.340 0.002 0.000 0.200 283 L C 2.359 179.094 176.870 -0.224 0.000 1.069 283 L CA 0.635 55.353 54.840 -0.204 0.000 0.804 283 L CB -0.336 41.648 42.059 -0.124 0.000 0.987 283 L HN 0.396 nan 8.230 nan 0.000 0.468 284 Y N 0.158 120.205 120.300 -0.422 0.000 2.490 284 Y HA 0.095 4.646 4.550 0.000 0.000 0.281 284 Y C 1.990 177.705 175.900 -0.308 0.000 1.174 284 Y CA 0.020 57.807 58.100 -0.523 0.000 1.295 284 Y CB -0.888 36.923 38.460 -1.081 0.000 1.062 284 Y HN 0.274 nan 8.280 nan 0.000 0.522 285 E N 1.792 121.853 120.200 -0.232 0.000 2.285 285 E HA -0.071 4.280 4.350 0.002 0.000 0.194 285 E C 0.560 177.018 176.600 -0.237 0.000 0.997 285 E CA 0.585 56.890 56.400 -0.159 0.000 0.845 285 E CB -0.178 29.420 29.700 -0.170 0.000 0.782 285 E HN 0.413 nan 8.360 nan 0.000 0.491 286 R N 1.065 121.450 120.500 -0.193 0.000 3.701 286 R HA 0.568 4.909 4.340 0.002 0.000 0.210 286 R C -0.849 175.310 176.300 -0.235 0.000 1.598 286 R CA 0.315 56.310 56.100 -0.174 0.000 1.427 286 R CB 0.485 30.808 30.300 0.039 0.000 1.339 286 R HN 0.234 nan 8.270 nan 0.000 0.720 287 A N 0.141 122.578 122.820 -0.639 0.000 2.608 287 A HA 0.830 5.151 4.320 0.002 0.000 0.292 287 A C -0.535 176.721 177.584 -0.546 0.000 1.066 287 A CA -0.241 51.567 52.037 -0.383 0.000 0.676 287 A CB 1.890 20.834 19.000 -0.093 0.000 1.277 287 A HN 0.550 nan 8.150 nan 0.000 0.413 288 G N -0.344 108.418 108.800 -0.064 0.000 2.369 288 G HA2 0.471 4.432 3.960 0.002 0.000 0.295 288 G HA3 0.471 4.432 3.960 0.002 0.000 0.295 288 G C -1.164 173.900 174.900 0.274 0.000 1.298 288 G CA -0.554 44.586 45.100 0.066 0.000 0.940 288 G HN 1.058 nan 8.290 nan 0.000 0.536 289 I N 1.175 121.874 120.570 0.216 0.000 2.634 289 I HA 0.364 4.536 4.170 0.002 0.000 0.284 289 I C 1.451 177.707 176.117 0.233 0.000 1.124 289 I CA -0.263 61.166 61.300 0.215 0.000 1.417 289 I CB 0.672 38.767 38.000 0.158 0.000 1.396 289 I HN 0.751 nan 8.210 nan 0.000 0.571 290 V N 3.396 123.414 119.914 0.174 0.000 2.863 290 V HA 0.428 4.549 4.120 0.002 0.000 0.307 290 V C 0.421 176.590 176.094 0.124 0.000 1.061 290 V CA -1.305 61.062 62.300 0.111 0.000 1.024 290 V CB 0.730 32.612 31.823 0.099 0.000 1.049 290 V HN 0.646 nan 8.190 nan 0.000 0.471 291 K N 1.741 122.204 120.400 0.105 0.000 2.504 291 K HA 0.358 4.679 4.320 0.002 0.000 0.278 291 K C 1.215 177.923 176.600 0.181 0.000 1.025 291 K CA 1.406 57.779 56.287 0.144 0.000 1.093 291 K CB 0.012 32.596 32.500 0.140 0.000 0.873 291 K HN 1.475 nan 8.250 nan 0.000 0.483 292 G N 2.145 111.009 108.800 0.107 0.000 2.195 292 G HA2 -0.288 3.673 3.960 0.002 0.000 0.246 292 G HA3 -0.288 3.673 3.960 0.002 0.000 0.246 292 G C 0.724 175.656 174.900 0.053 0.000 0.984 292 G CA 0.122 45.261 45.100 0.064 0.000 0.633 292 G HN 1.185 nan 8.290 nan 0.000 0.525 293 A N -1.096 121.769 122.820 0.075 0.000 3.768 293 A HA -0.326 3.995 4.320 0.002 0.000 0.270 293 A C 1.532 179.157 177.584 0.069 0.000 1.019 293 A CA 2.803 54.889 52.037 0.082 0.000 1.058 293 A CB -1.742 17.303 19.000 0.074 0.000 1.085 293 A HN 1.087 nan 8.150 nan 0.000 0.857 294 K N -0.521 119.891 120.400 0.020 0.000 2.458 294 K HA 0.340 4.661 4.320 0.002 0.000 0.194 294 K C 0.913 177.415 176.600 -0.163 0.000 1.024 294 K CA 0.610 56.872 56.287 -0.042 0.000 1.108 294 K CB 0.181 32.650 32.500 -0.052 0.000 0.846 294 K HN 0.840 nan 8.250 nan 0.000 0.518 295 G N -0.022 108.706 108.800 -0.119 0.000 2.649 295 G HA2 0.472 4.434 3.960 0.002 0.000 0.290 295 G HA3 0.472 4.434 3.960 0.002 0.000 0.290 295 G C -1.403 173.524 174.900 0.046 0.000 1.426 295 G CA -0.551 44.428 45.100 -0.203 0.000 0.794 295 G HN 0.043 nan 8.290 nan 0.000 0.483 296 S N -1.901 113.893 115.700 0.156 0.000 2.578 296 S HA 0.634 5.105 4.470 0.002 0.000 0.272 296 S C -1.622 173.122 174.600 0.240 0.000 1.145 296 S CA -0.692 57.673 58.200 0.274 0.000 0.835 296 S CB 1.604 65.028 63.200 0.374 0.000 1.104 296 S HN 1.214 nan 8.310 nan 0.000 0.458 297 V N 2.021 122.090 119.914 0.258 0.000 2.357 297 V HA 0.647 4.769 4.120 0.002 0.000 0.284 297 V C -0.282 175.913 176.094 0.167 0.000 1.018 297 V CA -0.267 62.166 62.300 0.222 0.000 0.841 297 V CB 1.280 33.297 31.823 0.325 0.000 0.991 297 V HN 1.012 nan 8.190 nan 0.000 0.437 298 T N 5.154 119.784 114.554 0.127 0.000 2.807 298 T HA 0.471 4.823 4.350 0.002 0.000 0.279 298 T C -0.504 174.247 174.700 0.086 0.000 0.993 298 T CA -0.459 61.701 62.100 0.100 0.000 0.970 298 T CB 1.539 70.469 68.868 0.104 0.000 0.950 298 T HN 0.652 nan 8.240 nan 0.000 0.441 299 Q N 2.249 122.098 119.800 0.082 0.000 2.316 299 Q HA 0.548 4.889 4.340 0.002 0.000 0.264 299 Q C -0.780 175.256 176.000 0.060 0.000 0.987 299 Q CA -0.556 55.296 55.803 0.081 0.000 0.852 299 Q CB 1.821 30.638 28.738 0.133 0.000 1.287 299 Q HN 0.605 nan 8.270 nan 0.000 0.448 300 I N 5.131 125.716 120.570 0.025 0.000 2.555 300 I HA 0.285 4.456 4.170 0.002 0.000 0.275 300 I C -2.364 173.707 176.117 -0.076 0.000 1.082 300 I CA -2.101 59.196 61.300 -0.006 0.000 1.167 300 I CB 1.191 39.201 38.000 0.016 0.000 1.312 300 I HN 0.266 nan 8.210 nan 0.000 0.493 301 P HA 0.216 nan 4.420 nan 0.000 0.275 301 P C -0.600 176.562 177.300 -0.230 0.000 1.228 301 P CA -0.181 62.749 63.100 -0.284 0.000 0.786 301 P CB 0.895 32.203 31.700 -0.652 0.000 0.927 302 I N 3.567 124.003 120.570 -0.223 0.000 2.330 302 I HA 0.256 4.427 4.170 0.002 0.000 0.289 302 I C 0.027 175.991 176.117 -0.254 0.000 1.001 302 I CA -0.417 60.764 61.300 -0.199 0.000 1.193 302 I CB 0.551 38.462 38.000 -0.150 0.000 1.345 302 I HN 0.172 nan 8.210 nan 0.000 0.461 303 L N 6.048 127.105 121.223 -0.277 0.000 2.277 303 L HA 0.357 4.699 4.340 0.002 0.000 0.284 303 L C 0.750 177.364 176.870 -0.427 0.000 1.028 303 L CA -0.368 54.285 54.840 -0.312 0.000 0.835 303 L CB 1.139 43.031 42.059 -0.277 0.000 1.215 303 L HN 0.630 nan 8.230 nan 0.000 0.425 304 S N 4.488 119.961 115.700 -0.378 0.000 2.652 304 S HA 0.715 5.186 4.470 0.002 0.000 0.270 304 S C 0.271 174.694 174.600 -0.294 0.000 1.243 304 S CA -0.551 57.423 58.200 -0.378 0.000 0.999 304 S CB 1.207 64.236 63.200 -0.286 0.000 0.973 304 S HN 0.653 nan 8.310 nan 0.000 0.544 313 P HA 0.282 nan 4.420 nan 0.000 0.274 313 P C -0.266 177.167 177.300 0.220 0.000 1.231 313 P CA -0.262 62.964 63.100 0.210 0.000 0.790 313 P CB 0.839 32.641 31.700 0.170 0.000 0.951 314 I N -0.173 120.560 120.570 0.271 0.000 2.886 314 I HA 0.316 4.487 4.170 0.002 0.000 0.311 314 I C -2.226 173.967 176.117 0.127 0.000 1.287 314 I CA -2.272 59.114 61.300 0.145 0.000 0.995 314 I CB -0.288 37.754 38.000 0.069 0.000 1.962 314 I HN 0.075 nan 8.210 nan 0.000 0.586 315 P HA 0.160 nan 4.420 nan 0.000 0.276 315 P C -0.547 176.716 177.300 -0.061 0.000 1.253 315 P CA 0.075 63.021 63.100 -0.257 0.000 0.766 315 P CB 1.079 32.471 31.700 -0.513 0.000 0.845 316 D N 3.255 123.685 120.400 0.050 0.000 2.352 316 D HA 0.102 4.743 4.640 0.002 0.000 0.245 316 D C 0.255 176.658 176.300 0.171 0.000 1.224 316 D CA -0.101 53.977 54.000 0.130 0.000 0.879 316 D CB 0.061 40.957 40.800 0.160 0.000 1.057 316 D HN 0.264 nan 8.370 nan 0.000 0.491 317 L N 3.113 124.413 121.223 0.129 0.000 3.017 317 L HA 0.180 4.521 4.340 0.002 0.000 0.255 317 L C 1.882 178.858 176.870 0.177 0.000 1.247 317 L CA -0.326 54.620 54.840 0.175 0.000 1.038 317 L CB 0.134 42.263 42.059 0.117 0.000 1.380 317 L HN 0.292 nan 8.230 nan 0.000 0.548 318 S N 1.133 116.908 115.700 0.126 0.000 2.374 318 S HA -0.191 4.280 4.470 0.002 0.000 0.227 318 S C 2.072 176.667 174.600 -0.008 0.000 1.037 318 S CA 1.941 60.177 58.200 0.060 0.000 1.024 318 S CB -0.164 63.047 63.200 0.018 0.000 0.861 318 S HN 0.707 nan 8.310 nan 0.000 0.456 319 G N -1.525 107.265 108.800 -0.017 0.000 2.471 319 G HA2 -0.170 3.791 3.960 0.002 0.000 0.219 319 G HA3 -0.170 3.791 3.960 0.002 0.000 0.219 319 G C 1.052 175.468 174.900 -0.806 0.000 1.125 319 G CA 0.233 45.176 45.100 -0.261 0.000 0.775 319 G HN 0.581 nan 8.290 nan 0.000 0.548 320 Y N 0.447 120.462 120.300 -0.475 0.000 2.583 320 Y HA 0.279 4.831 4.550 0.003 0.000 0.293 320 Y C 1.029 176.772 175.900 -0.262 0.000 1.157 320 Y CA 0.050 57.900 58.100 -0.416 0.000 1.315 320 Y CB 0.322 38.740 38.460 -0.070 0.000 1.021 320 Y HN 0.071 nan 8.280 nan 0.000 0.536 321 I N 0.758 121.298 120.570 -0.051 0.000 2.779 321 I HA 0.122 4.293 4.170 0.002 0.000 0.294 321 I C 0.771 176.838 176.117 -0.083 0.000 1.241 321 I CA 0.056 61.342 61.300 -0.024 0.000 1.069 321 I CB 0.159 38.168 38.000 0.014 0.000 1.772 321 I HN 0.034 nan 8.210 nan 0.000 0.582 322 T N -2.085 112.400 114.554 -0.116 0.000 3.054 322 T HA 0.230 4.581 4.350 0.002 0.000 0.255 322 T C 0.919 175.580 174.700 -0.065 0.000 1.035 322 T CA 0.129 62.166 62.100 -0.105 0.000 0.941 322 T CB 0.144 68.927 68.868 -0.140 0.000 1.026 322 T HN 0.411 nan 8.240 nan 0.000 0.533 323 E N 0.509 120.682 120.200 -0.044 0.000 2.660 323 E HA 0.509 4.860 4.350 0.002 0.000 0.216 323 E C 0.715 177.304 176.600 -0.017 0.000 0.986 323 E CA -0.174 56.210 56.400 -0.026 0.000 1.037 323 E CB 1.089 30.781 29.700 -0.014 0.000 1.041 323 E HN 0.661 nan 8.360 nan 0.000 0.480 324 G N 1.659 110.445 108.800 -0.023 0.000 2.483 324 G HA2 -0.052 3.909 3.960 0.002 0.000 0.521 324 G HA3 -0.052 3.909 3.960 0.002 0.000 0.521 324 G C -1.464 173.434 174.900 -0.003 0.000 1.278 324 G CA -0.527 44.562 45.100 -0.019 0.000 0.965 324 G HN 0.076 nan 8.290 nan 0.000 0.504 325 Q N -1.104 118.696 119.800 0.001 0.000 2.522 325 Q HA 0.691 5.032 4.340 0.002 0.000 0.285 325 Q C -1.520 174.507 176.000 0.044 0.000 0.982 325 Q CA -0.878 54.943 55.803 0.029 0.000 0.805 325 Q CB 1.410 30.160 28.738 0.021 0.000 1.457 325 Q HN 1.055 nan 8.270 nan 0.000 0.394 326 I N 0.914 121.531 120.570 0.077 0.000 2.412 326 I HA 0.500 4.671 4.170 0.002 0.000 0.296 326 I C -0.541 175.652 176.117 0.126 0.000 0.987 326 I CA -1.185 60.170 61.300 0.091 0.000 1.180 326 I CB 2.080 40.129 38.000 0.083 0.000 1.340 326 I HN 0.362 nan 8.210 nan 0.000 0.455 327 V N 6.981 126.969 119.914 0.124 0.000 2.378 327 V HA 0.271 4.392 4.120 0.002 0.000 0.288 327 V C -0.068 176.116 176.094 0.151 0.000 1.016 327 V CA -0.753 61.643 62.300 0.161 0.000 0.840 327 V CB 1.700 33.591 31.823 0.115 0.000 0.994 327 V HN 0.372 nan 8.190 nan 0.000 0.431 328 V N 4.548 124.562 119.914 0.167 0.000 2.408 328 V HA 0.569 4.690 4.120 0.002 0.000 0.267 328 V C 0.697 176.875 176.094 0.139 0.000 1.047 328 V CA -0.270 62.112 62.300 0.137 0.000 0.937 328 V CB 1.125 33.030 31.823 0.136 0.000 0.999 328 V HN 0.942 nan 8.190 nan 0.000 0.472 329 A N 4.968 127.866 122.820 0.130 0.000 2.253 329 A HA 0.464 4.785 4.320 0.002 0.000 0.316 329 A C 1.253 178.916 177.584 0.132 0.000 1.327 329 A CA -0.570 51.544 52.037 0.127 0.000 0.917 329 A CB 0.333 19.409 19.000 0.126 0.000 1.162 329 A HN 0.879 nan 8.150 nan 0.000 0.535 330 R N 1.571 122.139 120.500 0.113 0.000 2.103 330 R HA -0.206 4.135 4.340 0.002 0.000 0.242 330 R C 1.822 178.214 176.300 0.153 0.000 1.142 330 R CA 2.161 58.334 56.100 0.122 0.000 0.960 330 R CB -0.100 30.248 30.300 0.080 0.000 0.858 330 R HN 0.977 nan 8.270 nan 0.000 0.439 331 E N 0.344 120.614 120.200 0.116 0.000 2.095 331 E HA -0.279 4.072 4.350 0.002 0.000 0.212 331 E C 1.964 178.632 176.600 0.114 0.000 1.044 331 E CA 2.032 58.493 56.400 0.102 0.000 0.857 331 E CB -0.185 29.567 29.700 0.086 0.000 0.764 331 E HN 0.399 nan 8.360 nan 0.000 0.462 332 L N -0.610 120.691 121.223 0.130 0.000 2.093 332 L HA -0.158 4.183 4.340 0.002 0.000 0.208 332 L C 2.628 179.571 176.870 0.122 0.000 1.085 332 L CA 1.320 56.230 54.840 0.118 0.000 0.755 332 L CB -0.433 41.697 42.059 0.118 0.000 0.904 332 L HN 0.295 nan 8.230 nan 0.000 0.435 333 H N 0.414 119.524 119.070 0.067 0.000 2.353 333 H HA -0.168 4.389 4.556 0.002 0.000 0.298 333 H C 2.409 177.771 175.328 0.056 0.000 1.103 333 H CA 1.823 57.912 56.048 0.069 0.000 1.293 333 H CB 0.152 29.957 29.762 0.071 0.000 1.372 333 H HN 0.099 nan 8.280 nan 0.000 0.501 334 R N 0.219 120.784 120.500 0.108 0.000 2.096 334 R HA -0.082 4.259 4.340 0.002 0.000 0.235 334 R C 1.976 178.274 176.300 -0.003 0.000 1.127 334 R CA 1.547 57.677 56.100 0.049 0.000 0.968 334 R CB -0.060 30.288 30.300 0.080 0.000 0.861 334 R HN 0.369 nan 8.270 nan 0.000 0.440 335 K N -0.228 120.179 120.400 0.011 0.000 2.555 335 K HA 0.029 4.350 4.320 0.002 0.000 0.193 335 K C 0.720 177.305 176.600 -0.025 0.000 1.032 335 K CA 0.590 56.879 56.287 0.003 0.000 1.004 335 K CB 0.352 32.867 32.500 0.024 0.000 0.804 335 K HN 0.393 nan 8.250 nan 0.000 0.496 336 G N 2.074 110.832 108.800 -0.070 0.000 2.212 336 G HA2 -0.249 3.712 3.960 0.002 0.000 0.255 336 G HA3 -0.249 3.712 3.960 0.002 0.000 0.255 336 G C -0.077 174.798 174.900 -0.042 0.000 1.062 336 G CA -0.305 44.736 45.100 -0.098 0.000 0.815 336 G HN 0.249 nan 8.290 nan 0.000 0.497 337 I N 0.196 120.758 120.570 -0.012 0.000 2.331 337 I HA 0.490 4.661 4.170 0.002 0.000 0.292 337 I C 0.049 176.220 176.117 0.091 0.000 0.998 337 I CA -1.009 60.308 61.300 0.029 0.000 1.267 337 I CB 1.175 39.188 38.000 0.021 0.000 1.386 337 I HN 0.194 nan 8.210 nan 0.000 0.476 338 Y N 9.107 129.394 120.300 -0.020 0.000 2.409 338 Y HA 0.517 5.069 4.550 0.002 0.000 0.343 338 Y C -2.654 173.236 175.900 -0.017 0.000 0.973 338 Y CA -2.579 55.523 58.100 0.003 0.000 1.064 338 Y CB 2.159 40.619 38.460 0.000 0.000 1.207 338 Y HN 0.345 nan 8.280 nan 0.000 0.452 339 P HA 0.214 nan 4.420 nan 0.000 0.279 339 P C -2.685 174.449 177.300 -0.277 0.000 1.239 339 P CA -1.663 60.874 63.100 -0.939 0.000 0.789 339 P CB 0.566 31.764 31.700 -0.838 0.000 0.933 340 P HA 0.252 nan 4.420 nan 0.000 0.220 340 P C -0.508 176.821 177.300 0.049 0.000 1.806 340 P CA 0.135 63.261 63.100 0.043 0.000 0.976 340 P CB -0.364 31.438 31.700 0.169 0.000 1.952 341 I N 1.522 122.102 120.570 0.016 0.000 2.331 341 I HA 0.225 4.396 4.170 0.002 0.000 0.292 341 I C 0.728 176.914 176.117 0.115 0.000 0.998 341 I CA -0.559 60.776 61.300 0.060 0.000 1.267 341 I CB 0.827 38.847 38.000 0.033 0.000 1.386 341 I HN -0.022 nan 8.210 nan 0.000 0.476 342 N N 5.947 124.732 118.700 0.141 0.000 2.462 342 N HA 0.130 4.871 4.740 0.002 0.000 0.242 342 N C 0.767 176.391 175.510 0.191 0.000 1.010 342 N CA -0.438 52.722 53.050 0.184 0.000 0.939 342 N CB 1.478 40.060 38.487 0.158 0.000 1.127 342 N HN 0.484 nan 8.380 nan 0.000 0.509 343 V N 2.722 122.778 119.914 0.237 0.000 2.515 343 V HA -0.142 3.979 4.120 0.002 0.000 0.250 343 V C 2.014 178.265 176.094 0.262 0.000 1.058 343 V CA 1.166 63.613 62.300 0.244 0.000 1.064 343 V CB -0.796 31.188 31.823 0.269 0.000 0.675 343 V HN 0.500 nan 8.190 nan 0.000 0.461 344 L N 0.741 122.046 121.223 0.138 0.000 1.994 344 L HA -0.043 4.298 4.340 0.002 0.000 0.208 344 L C 0.672 177.659 176.870 0.195 0.000 1.071 344 L CA 2.173 57.036 54.840 0.039 0.000 0.745 344 L CB -1.972 39.993 42.059 -0.158 0.000 0.892 344 L HN 0.377 nan 8.230 nan 0.000 0.431 345 P HA -0.013 nan 4.420 nan 0.000 0.222 345 P C 0.641 177.977 177.300 0.060 0.000 1.153 345 P CA 0.610 63.746 63.100 0.061 0.000 0.798 345 P CB 0.096 31.805 31.700 0.015 0.000 0.796 346 S N 0.415 116.180 115.700 0.108 0.000 2.580 346 S HA 0.304 4.775 4.470 0.002 0.000 0.266 346 S C 0.122 174.773 174.600 0.084 0.000 1.354 346 S CA 0.210 58.466 58.200 0.093 0.000 1.008 346 S CB -0.056 63.221 63.200 0.129 0.000 0.898 346 S HN 0.093 nan 8.310 nan 0.000 0.555 347 L N 0.837 122.088 121.223 0.048 0.000 2.643 347 L HA 0.577 4.918 4.340 0.002 0.000 0.256 347 L C -1.188 175.688 176.870 0.012 0.000 0.931 347 L CA -0.033 54.815 54.840 0.012 0.000 0.895 347 L CB 1.973 44.022 42.059 -0.017 0.000 1.430 347 L HN 0.588 nan 8.230 nan 0.000 0.419 348 S N 3.304 119.003 115.700 -0.002 0.000 2.779 348 S HA 0.535 5.006 4.470 0.002 0.000 0.293 348 S C 0.603 175.191 174.600 -0.021 0.000 1.150 348 S CA -0.583 57.617 58.200 0.001 0.000 1.057 348 S CB 1.017 64.229 63.200 0.019 0.000 1.021 348 S HN 0.795 nan 8.310 nan 0.000 0.485 349 R N 3.133 123.620 120.500 -0.021 0.000 2.189 349 R HA 0.188 4.529 4.340 0.002 0.000 0.218 349 R C 0.797 177.081 176.300 -0.027 0.000 1.074 349 R CA 0.908 56.989 56.100 -0.030 0.000 0.991 349 R CB -0.082 30.200 30.300 -0.030 0.000 0.883 349 R HN 0.583 nan 8.270 nan 0.000 0.457 350 L N 0.167 121.380 121.223 -0.016 0.000 2.818 350 L HA 0.213 4.555 4.340 0.002 0.000 0.243 350 L C 1.918 178.779 176.870 -0.015 0.000 1.185 350 L CA -0.222 54.611 54.840 -0.011 0.000 0.988 350 L CB 0.102 42.162 42.059 0.002 0.000 1.292 350 L HN 0.149 nan 8.230 nan 0.000 0.519 351 M N 0.313 119.897 119.600 -0.028 0.000 2.159 351 M HA -0.191 4.290 4.480 0.002 0.000 0.263 351 M C 1.714 177.965 176.300 -0.082 0.000 1.063 351 M CA 1.702 56.973 55.300 -0.047 0.000 1.110 351 M CB 0.007 32.572 32.600 -0.058 0.000 1.374 351 M HN 0.371 nan 8.290 nan 0.000 0.411 352 N N 0.289 118.945 118.700 -0.072 0.000 2.272 352 N HA -0.111 4.631 4.740 0.002 0.000 0.185 352 N C 1.449 176.926 175.510 -0.055 0.000 1.014 352 N CA 1.563 54.569 53.050 -0.073 0.000 0.870 352 N CB -0.355 38.100 38.487 -0.054 0.000 0.975 352 N HN 0.355 nan 8.380 nan 0.000 0.433 353 S N -0.894 114.786 115.700 -0.032 0.000 2.561 353 S HA 0.095 4.566 4.470 0.002 0.000 0.225 353 S C 1.602 176.200 174.600 -0.002 0.000 0.977 353 S CA 0.632 58.825 58.200 -0.011 0.000 0.926 353 S CB 0.245 63.447 63.200 0.004 0.000 0.769 353 S HN 0.519 nan 8.310 nan 0.000 0.533 354 G N 0.877 109.667 108.800 -0.016 0.000 3.342 354 G HA2 0.432 4.393 3.960 0.002 0.000 0.252 354 G HA3 0.432 4.393 3.960 0.002 0.000 0.252 354 G C 0.255 175.115 174.900 -0.067 0.000 1.011 354 G CA -0.372 44.743 45.100 0.025 0.000 0.869 354 G HN 0.501 nan 8.290 nan 0.000 0.514 355 I N -3.044 117.420 120.570 -0.177 0.000 3.237 355 I HA 0.937 5.108 4.170 0.002 0.000 0.308 355 I C 0.514 176.522 176.117 -0.181 0.000 1.093 355 I CA -0.550 60.557 61.300 -0.322 0.000 1.001 355 I CB 2.115 39.725 38.000 -0.651 0.000 1.245 355 I HN 0.383 nan 8.210 nan 0.000 0.485 356 G N 1.000 109.711 108.800 -0.150 0.000 2.566 356 G HA2 0.313 4.274 3.960 0.002 0.000 0.599 356 G HA3 0.313 4.274 3.960 0.002 0.000 0.599 356 G C -0.320 174.551 174.900 -0.048 0.000 1.292 356 G CA -0.432 44.620 45.100 -0.079 0.000 0.922 356 G HN 1.603 nan 8.290 nan 0.000 0.514 357 A N -0.352 122.459 122.820 -0.014 0.000 2.587 357 A HA 0.569 4.890 4.320 0.002 0.000 0.235 357 A C 2.250 179.839 177.584 0.010 0.000 1.044 357 A CA 2.427 54.471 52.037 0.012 0.000 0.754 357 A CB -0.448 18.577 19.000 0.041 0.000 0.968 357 A HN 2.944 nan 8.150 nan 0.000 0.509 358 G N 1.820 110.629 108.800 0.016 0.000 2.186 358 G HA2 -0.344 3.617 3.960 0.002 0.000 0.266 358 G HA3 -0.344 3.617 3.960 0.002 0.000 0.266 358 G C 0.835 175.745 174.900 0.017 0.000 0.982 358 G CA 1.444 46.557 45.100 0.022 0.000 0.670 358 G HN 0.875 nan 8.290 nan 0.000 0.533 359 K N -1.678 118.717 120.400 -0.009 0.000 2.362 359 K HA 0.247 4.569 4.320 0.002 0.000 0.203 359 K C 2.364 178.903 176.600 -0.103 0.000 1.198 359 K CA 1.368 57.643 56.287 -0.020 0.000 0.908 359 K CB 0.409 32.888 32.500 -0.035 0.000 1.236 359 K HN 0.467 nan 8.250 nan 0.000 0.487 360 T N -2.426 112.042 114.554 -0.143 0.000 3.464 360 T HA 0.377 4.728 4.350 0.002 0.000 0.222 360 T C -0.007 174.637 174.700 -0.092 0.000 0.982 360 T CA -0.536 61.446 62.100 -0.197 0.000 1.132 360 T CB 0.693 69.434 68.868 -0.213 0.000 1.226 360 T HN -0.036 nan 8.240 nan 0.000 0.346 361 R N 0.083 120.540 120.500 -0.071 0.000 3.062 361 R HA 0.245 4.587 4.340 0.002 0.000 0.279 361 R C -0.553 175.680 176.300 -0.112 0.000 1.003 361 R CA -0.195 55.859 56.100 -0.077 0.000 0.872 361 R CB 1.105 31.333 30.300 -0.120 0.000 1.280 361 R HN 0.344 nan 8.270 nan 0.000 0.516 362 E N 0.576 120.696 120.200 -0.132 0.000 2.107 362 E HA -0.160 4.191 4.350 0.002 0.000 0.191 362 E C 0.721 177.022 176.600 -0.499 0.000 0.982 362 E CA 1.407 57.699 56.400 -0.181 0.000 0.809 362 E CB 0.042 29.749 29.700 0.012 0.000 0.756 362 E HN 0.623 nan 8.360 nan 0.000 0.459 363 D N 0.525 120.505 120.400 -0.700 0.000 2.392 363 D HA -0.193 4.449 4.640 0.002 0.000 0.228 363 D C 1.447 177.543 176.300 -0.340 0.000 1.003 363 D CA 0.586 54.136 54.000 -0.749 0.000 0.917 363 D CB -0.390 40.009 40.800 -0.668 0.000 0.890 363 D HN 0.417 nan 8.370 nan 0.000 0.532 364 H N 0.922 119.797 119.070 -0.326 0.000 2.251 364 H HA -0.204 4.353 4.556 0.003 0.000 0.294 364 H C 2.110 177.329 175.328 -0.182 0.000 1.078 364 H CA 2.248 58.163 56.048 -0.222 0.000 1.246 364 H CB 0.259 29.897 29.762 -0.207 0.000 1.358 364 H HN 0.017 nan 8.280 nan 0.000 0.488 365 K N 0.476 120.877 120.400 0.001 0.000 2.044 365 K HA -0.169 4.153 4.320 0.002 0.000 0.210 365 K C 2.233 178.810 176.600 -0.037 0.000 1.049 365 K CA 1.431 57.697 56.287 -0.035 0.000 0.927 365 K CB -0.574 31.893 32.500 -0.055 0.000 0.713 365 K HN 0.383 nan 8.250 nan 0.000 0.443 366 A N 0.178 122.956 122.820 -0.070 0.000 1.869 366 A HA -0.205 4.117 4.320 0.002 0.000 0.218 366 A C 2.344 179.846 177.584 -0.137 0.000 1.203 366 A CA 2.387 54.389 52.037 -0.058 0.000 0.638 366 A CB -1.166 17.822 19.000 -0.021 0.000 0.831 366 A HN 0.156 nan 8.150 nan 0.000 0.450 367 V N -0.257 119.515 119.914 -0.236 0.000 2.332 367 V HA -0.239 3.882 4.120 0.002 0.000 0.248 367 V C 2.828 178.812 176.094 -0.184 0.000 1.055 367 V CA 2.439 64.519 62.300 -0.365 0.000 1.038 367 V CB -0.997 30.550 31.823 -0.460 0.000 0.651 367 V HN 0.713 nan 8.190 nan 0.000 0.450 368 S N -0.186 115.477 115.700 -0.063 0.000 2.348 368 S HA -0.254 4.217 4.470 0.002 0.000 0.221 368 S C 1.811 176.417 174.600 0.011 0.000 1.033 368 S CA 1.985 60.196 58.200 0.018 0.000 1.010 368 S CB -0.483 62.775 63.200 0.098 0.000 0.891 368 S HN 0.651 nan 8.310 nan 0.000 0.442 369 D N 0.528 120.918 120.400 -0.017 0.000 2.117 369 D HA -0.094 4.547 4.640 0.002 0.000 0.197 369 D C 2.136 178.447 176.300 0.018 0.000 0.987 369 D CA 1.214 55.209 54.000 -0.007 0.000 0.829 369 D CB -0.547 40.237 40.800 -0.025 0.000 0.961 369 D HN 0.419 nan 8.370 nan 0.000 0.460 370 Q N -0.036 119.739 119.800 -0.043 0.000 2.119 370 Q HA 0.001 4.342 4.340 0.002 0.000 0.201 370 Q C 2.122 178.078 176.000 -0.074 0.000 0.972 370 Q CA 1.071 56.831 55.803 -0.072 0.000 0.847 370 Q CB -0.141 28.505 28.738 -0.154 0.000 0.903 370 Q HN 0.278 nan 8.270 nan 0.000 0.433 371 M N -1.431 118.134 119.600 -0.058 0.000 2.099 371 M HA -0.167 4.314 4.480 0.002 0.000 0.262 371 M C 1.860 178.127 176.300 -0.056 0.000 1.067 371 M CA 1.616 56.911 55.300 -0.009 0.000 1.124 371 M CB -0.586 31.992 32.600 -0.037 0.000 1.353 371 M HN 0.251 nan 8.290 nan 0.000 0.410 372 Y N 1.186 121.408 120.300 -0.130 0.000 2.053 372 Y HA -0.333 4.219 4.550 0.003 0.000 0.277 372 Y C 2.548 178.424 175.900 -0.039 0.000 1.159 372 Y CA 2.186 60.230 58.100 -0.092 0.000 1.125 372 Y CB -0.474 37.953 38.460 -0.054 0.000 0.969 372 Y HN 0.216 nan 8.280 nan 0.000 0.492 373 A N -0.062 122.877 122.820 0.200 0.000 1.892 373 A HA -0.235 4.086 4.320 0.002 0.000 0.218 373 A C 2.429 180.042 177.584 0.048 0.000 1.188 373 A CA 2.116 54.216 52.037 0.106 0.000 0.631 373 A CB -1.772 17.274 19.000 0.077 0.000 0.822 373 A HN 0.632 nan 8.150 nan 0.000 0.447 374 G N -2.752 106.086 108.800 0.063 0.000 2.448 374 G HA2 -0.131 3.830 3.960 0.002 0.000 0.218 374 G HA3 -0.131 3.830 3.960 0.002 0.000 0.218 374 G C 1.489 176.586 174.900 0.329 0.000 1.135 374 G CA 1.166 46.352 45.100 0.143 0.000 0.784 374 G HN 0.577 nan 8.290 nan 0.000 0.543 375 Y N 1.774 122.088 120.300 0.023 0.000 2.314 375 Y HA 0.333 4.884 4.550 0.002 0.000 0.294 375 Y C 2.712 178.509 175.900 -0.171 0.000 1.119 375 Y CA 0.499 58.508 58.100 -0.151 0.000 1.179 375 Y CB -0.332 37.675 38.460 -0.754 0.000 1.025 375 Y HN 0.209 nan 8.280 nan 0.000 0.541 376 A N 0.266 122.901 122.820 -0.307 0.000 1.877 376 A HA -0.209 4.112 4.320 0.002 0.000 0.216 376 A C 2.127 179.586 177.584 -0.207 0.000 1.186 376 A CA 1.923 53.753 52.037 -0.344 0.000 0.620 376 A CB -0.879 17.961 19.000 -0.266 0.000 0.822 376 A HN 0.483 nan 8.150 nan 0.000 0.443 377 E N -0.072 120.066 120.200 -0.102 0.000 2.049 377 E HA -0.110 4.241 4.350 0.002 0.000 0.198 377 E C 1.997 178.586 176.600 -0.020 0.000 1.007 377 E CA 1.894 58.239 56.400 -0.093 0.000 0.809 377 E CB -0.838 28.754 29.700 -0.181 0.000 0.749 377 E HN 0.414 nan 8.360 nan 0.000 0.450 378 G N 0.150 109.016 108.800 0.110 0.000 2.418 378 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 378 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 378 G C 1.666 176.553 174.900 -0.022 0.000 1.158 378 G CA 0.766 45.948 45.100 0.136 0.000 0.771 378 G HN 0.164 nan 8.290 nan 0.000 0.545 379 R N 0.212 120.596 120.500 -0.193 0.000 2.091 379 R HA -0.078 4.263 4.340 0.002 0.000 0.238 379 R C 2.249 178.461 176.300 -0.146 0.000 1.136 379 R CA 1.560 57.508 56.100 -0.254 0.000 0.959 379 R CB -0.369 29.633 30.300 -0.496 0.000 0.856 379 R HN 0.256 nan 8.270 nan 0.000 0.437 380 D N 0.649 120.969 120.400 -0.133 0.000 2.104 380 D HA -0.134 4.507 4.640 0.002 0.000 0.194 380 D C 1.821 178.086 176.300 -0.058 0.000 0.994 380 D CA 1.025 54.970 54.000 -0.093 0.000 0.830 380 D CB -0.132 40.611 40.800 -0.095 0.000 0.959 380 D HN 0.112 nan 8.370 nan 0.000 0.452 381 L N 0.234 121.434 121.223 -0.039 0.000 2.353 381 L HA -0.063 4.278 4.340 0.002 0.000 0.220 381 L C 2.256 179.128 176.870 0.003 0.000 1.133 381 L CA 0.656 55.491 54.840 -0.008 0.000 0.798 381 L CB -0.158 41.917 42.059 0.027 0.000 0.922 381 L HN 0.007 nan 8.230 nan 0.000 0.445 382 R N -0.297 120.198 120.500 -0.008 0.000 2.148 382 R HA -0.079 4.262 4.340 0.002 0.000 0.227 382 R C 2.316 178.613 176.300 -0.006 0.000 1.103 382 R CA 1.094 57.194 56.100 -0.001 0.000 0.983 382 R CB -0.453 29.841 30.300 -0.010 0.000 0.874 382 R HN 0.432 nan 8.270 nan 0.000 0.451 383 G N 1.223 110.012 108.800 -0.018 0.000 2.395 383 G HA2 -0.212 3.750 3.960 0.002 0.000 0.214 383 G HA3 -0.212 3.750 3.960 0.002 0.000 0.214 383 G C 1.302 176.195 174.900 -0.011 0.000 1.177 383 G CA 0.003 45.093 45.100 -0.016 0.000 0.794 383 G HN 0.120 nan 8.290 nan 0.000 0.532 384 L N 1.092 122.308 121.223 -0.013 0.000 2.079 384 L HA -0.054 4.287 4.340 0.002 0.000 0.210 384 L C 2.952 179.822 176.870 0.001 0.000 1.081 384 L CA 1.277 56.112 54.840 -0.008 0.000 0.752 384 L CB -0.633 41.419 42.059 -0.012 0.000 0.896 384 L HN 0.093 nan 8.230 nan 0.000 0.433 385 V N -0.059 119.859 119.914 0.007 0.000 2.252 385 V HA -0.327 3.794 4.120 0.002 0.000 0.249 385 V C 2.505 178.605 176.094 0.010 0.000 1.056 385 V CA 1.914 64.222 62.300 0.014 0.000 1.022 385 V CB -1.176 30.659 31.823 0.021 0.000 0.641 385 V HN 0.610 nan 8.190 nan 0.000 0.445 386 A N -1.617 121.207 122.820 0.006 0.000 2.251 386 A HA 0.213 4.534 4.320 0.002 0.000 0.209 386 A C 1.872 179.458 177.584 0.003 0.000 1.187 386 A CA 0.456 52.497 52.037 0.006 0.000 0.823 386 A CB -0.308 18.695 19.000 0.005 0.000 0.846 386 A HN 0.545 nan 8.150 nan 0.000 0.486 387 I N -0.668 119.903 120.570 0.001 0.000 2.594 387 I HA -0.085 4.086 4.170 0.002 0.000 0.237 387 I C 2.356 178.474 176.117 0.002 0.000 1.071 387 I CA 1.169 62.469 61.300 -0.000 0.000 1.427 387 I CB -0.312 37.685 38.000 -0.004 0.000 1.218 387 I HN 0.176 nan 8.210 nan 0.000 0.444 388 V N -0.703 119.212 119.914 0.002 0.000 2.871 388 V HA 0.402 4.523 4.120 0.002 0.000 0.256 388 V C 0.969 177.067 176.094 0.007 0.000 1.082 388 V CA 0.332 62.634 62.300 0.004 0.000 1.105 388 V CB -1.426 30.399 31.823 0.003 0.000 0.713 388 V HN 0.624 nan 8.190 nan 0.000 0.473 389 G N 0.155 108.961 108.800 0.009 0.000 2.719 389 G HA2 -0.150 3.811 3.960 0.002 0.000 0.686 389 G HA3 -0.150 3.811 3.960 0.002 0.000 0.686 389 G C 0.134 175.043 174.900 0.016 0.000 1.201 389 G CA 0.078 45.186 45.100 0.012 0.000 0.768 389 G HN 0.218 nan 8.290 nan 0.000 0.629 390 K N 0.319 120.730 120.400 0.019 0.000 2.074 390 K HA -0.144 4.177 4.320 0.002 0.000 0.209 390 K C 2.170 178.785 176.600 0.026 0.000 1.048 390 K CA 2.159 58.461 56.287 0.025 0.000 0.926 390 K CB 0.003 32.519 32.500 0.027 0.000 0.713 390 K HN 0.544 nan 8.250 nan 0.000 0.444 391 E N -0.296 119.917 120.200 0.022 0.000 2.427 391 E HA 0.025 4.376 4.350 0.002 0.000 0.196 391 E C 0.958 177.570 176.600 0.019 0.000 1.028 391 E CA 0.412 56.825 56.400 0.022 0.000 0.864 391 E CB 0.124 29.835 29.700 0.019 0.000 0.813 391 E HN 0.287 nan 8.360 nan 0.000 0.514 392 A N 0.037 122.867 122.820 0.017 0.000 2.278 392 A HA 0.167 4.488 4.320 0.002 0.000 0.212 392 A C 0.445 178.039 177.584 0.015 0.000 1.213 392 A CA -0.108 51.937 52.037 0.014 0.000 0.840 392 A CB -0.129 18.877 19.000 0.010 0.000 0.866 392 A HN 0.139 nan 8.150 nan 0.000 0.489 393 L N 1.390 122.626 121.223 0.022 0.000 2.334 393 L HA 0.247 4.588 4.340 0.002 0.000 0.277 393 L C 0.877 177.765 176.870 0.029 0.000 1.075 393 L CA -0.496 54.360 54.840 0.026 0.000 0.804 393 L CB 1.613 43.694 42.059 0.037 0.000 1.174 393 L HN 0.437 nan 8.230 nan 0.000 0.438 394 S N 0.973 116.690 115.700 0.027 0.000 2.572 394 S HA -0.004 4.467 4.470 0.002 0.000 0.279 394 S C 0.883 175.511 174.600 0.046 0.000 1.341 394 S CA -0.518 57.700 58.200 0.030 0.000 1.043 394 S CB 1.527 64.740 63.200 0.021 0.000 0.887 394 S HN 0.674 nan 8.310 nan 0.000 0.516 395 E N 2.077 122.302 120.200 0.041 0.000 2.068 395 E HA -0.271 4.080 4.350 0.002 0.000 0.207 395 E C 2.147 178.787 176.600 0.067 0.000 1.032 395 E CA 2.139 58.566 56.400 0.044 0.000 0.839 395 E CB -0.313 29.405 29.700 0.031 0.000 0.758 395 E HN 0.768 nan 8.360 nan 0.000 0.457 396 R N 0.250 120.797 120.500 0.079 0.000 2.143 396 R HA -0.248 4.093 4.340 0.002 0.000 0.239 396 R C 1.715 178.152 176.300 0.228 0.000 1.126 396 R CA 2.415 58.602 56.100 0.144 0.000 0.927 396 R CB -0.725 29.647 30.300 0.119 0.000 0.860 396 R HN 0.231 nan 8.270 nan 0.000 0.433 397 D N -0.524 119.968 120.400 0.152 0.000 2.158 397 D HA -0.130 4.511 4.640 0.002 0.000 0.197 397 D C 1.808 178.222 176.300 0.190 0.000 0.995 397 D CA 1.839 55.934 54.000 0.158 0.000 0.846 397 D CB -0.423 40.417 40.800 0.066 0.000 0.941 397 D HN 0.381 nan 8.370 nan 0.000 0.456 398 T N 0.589 115.227 114.554 0.140 0.000 2.777 398 T HA -0.093 4.258 4.350 0.002 0.000 0.266 398 T C 1.845 176.640 174.700 0.158 0.000 1.040 398 T CA 0.968 63.145 62.100 0.128 0.000 1.141 398 T CB 0.013 68.935 68.868 0.090 0.000 0.868 398 T HN 0.205 nan 8.240 nan 0.000 0.444 399 K N 0.458 120.932 120.400 0.122 0.000 2.032 399 K HA -0.061 4.260 4.320 0.002 0.000 0.209 399 K C 1.935 178.602 176.600 0.111 0.000 1.048 399 K CA 1.409 57.724 56.287 0.048 0.000 0.927 399 K CB -0.379 32.045 32.500 -0.127 0.000 0.712 399 K HN 0.284 nan 8.250 nan 0.000 0.441 400 F N 0.789 120.808 119.950 0.114 0.000 2.234 400 F HA -0.140 4.388 4.527 0.002 0.000 0.299 400 F C 2.127 178.045 175.800 0.196 0.000 1.087 400 F CA 0.690 58.775 58.000 0.140 0.000 1.340 400 F CB -0.182 38.844 39.000 0.044 0.000 1.031 400 F HN -0.021 nan 8.300 nan 0.000 0.500 401 L N 0.104 121.510 121.223 0.304 0.000 2.109 401 L HA -0.116 4.225 4.340 0.002 0.000 0.207 401 L C 2.029 179.021 176.870 0.203 0.000 1.086 401 L CA 1.768 56.734 54.840 0.210 0.000 0.760 401 L CB -0.507 41.640 42.059 0.147 0.000 0.910 401 L HN 0.066 nan 8.230 nan 0.000 0.437 402 E N -1.251 119.090 120.200 0.235 0.000 2.208 402 E HA -0.202 4.149 4.350 0.002 0.000 0.193 402 E C 1.904 178.609 176.600 0.175 0.000 0.988 402 E CA 1.062 57.584 56.400 0.204 0.000 0.828 402 E CB -0.180 29.719 29.700 0.333 0.000 0.763 402 E HN 0.566 nan 8.360 nan 0.000 0.478 403 F N 1.623 121.655 119.950 0.136 0.000 2.128 403 F HA -0.086 4.442 4.527 0.002 0.000 0.295 403 F C 2.272 178.170 175.800 0.163 0.000 1.100 403 F CA 1.273 59.334 58.000 0.101 0.000 1.260 403 F CB -0.135 38.884 39.000 0.032 0.000 1.009 403 F HN -0.059 nan 8.300 nan 0.000 0.476 404 A N -0.137 122.811 122.820 0.213 0.000 1.978 404 A HA -0.225 4.096 4.320 0.002 0.000 0.220 404 A C 2.042 179.733 177.584 0.178 0.000 1.170 404 A CA 2.056 54.249 52.037 0.261 0.000 0.636 404 A CB -1.010 18.116 19.000 0.209 0.000 0.810 404 A HN 0.493 nan 8.150 nan 0.000 0.448 405 D N -0.072 120.375 120.400 0.078 0.000 2.077 405 D HA -0.090 4.551 4.640 0.002 0.000 0.196 405 D C 2.030 178.295 176.300 -0.058 0.000 0.986 405 D CA 1.141 55.157 54.000 0.027 0.000 0.829 405 D CB -0.264 40.548 40.800 0.020 0.000 0.983 405 D HN 0.420 nan 8.370 nan 0.000 0.453 406 L N 0.095 121.233 121.223 -0.143 0.000 2.079 406 L HA -0.201 4.140 4.340 0.002 0.000 0.210 406 L C 2.519 179.243 176.870 -0.243 0.000 1.081 406 L CA 0.812 55.532 54.840 -0.199 0.000 0.752 406 L CB -0.430 41.489 42.059 -0.232 0.000 0.896 406 L HN 0.032 nan 8.230 nan 0.000 0.433 407 F N 0.917 120.521 119.950 -0.576 0.000 2.095 407 F HA -0.281 4.247 4.527 0.002 0.000 0.298 407 F C 2.453 178.063 175.800 -0.317 0.000 1.104 407 F CA 1.933 59.576 58.000 -0.595 0.000 1.232 407 F CB 0.037 38.489 39.000 -0.913 0.000 0.987 407 F HN 0.073 nan 8.300 nan 0.000 0.475 408 E N -0.673 119.457 120.200 -0.116 0.000 2.072 408 E HA -0.212 4.139 4.350 0.002 0.000 0.190 408 E C 1.669 178.197 176.600 -0.121 0.000 0.982 408 E CA 1.258 57.602 56.400 -0.093 0.000 0.803 408 E CB -0.211 29.527 29.700 0.065 0.000 0.755 408 E HN 0.379 nan 8.360 nan 0.000 0.453 409 D N 0.121 120.461 120.400 -0.100 0.000 2.162 409 D HA -0.091 4.550 4.640 0.002 0.000 0.203 409 D C 1.715 177.948 176.300 -0.111 0.000 0.967 409 D CA 1.012 54.961 54.000 -0.085 0.000 0.840 409 D CB 0.336 41.098 40.800 -0.063 0.000 0.972 409 D HN -0.134 nan 8.370 nan 0.000 0.482 410 K N -1.080 119.235 120.400 -0.141 0.000 2.287 410 K HA 0.067 4.388 4.320 0.002 0.000 0.199 410 K C 1.750 178.241 176.600 -0.182 0.000 1.061 410 K CA 0.067 56.275 56.287 -0.133 0.000 0.976 410 K CB -0.274 32.169 32.500 -0.096 0.000 0.898 410 K HN 0.184 nan 8.250 nan 0.000 0.492 411 F N 1.401 121.080 119.950 -0.451 0.000 2.092 411 F HA -0.118 4.410 4.527 0.002 0.000 0.286 411 F C 2.099 177.587 175.800 -0.519 0.000 1.116 411 F CA 0.918 58.568 58.000 -0.583 0.000 1.185 411 F CB -0.265 38.084 39.000 -1.086 0.000 1.034 411 F HN -0.332 nan 8.300 nan 0.000 0.479 412 V N 0.842 120.549 119.914 -0.346 0.000 2.261 412 V HA -0.218 3.903 4.120 0.002 0.000 0.246 412 V C 1.390 177.356 176.094 -0.212 0.000 1.047 412 V CA 1.444 63.596 62.300 -0.247 0.000 1.015 412 V CB -0.836 30.872 31.823 -0.191 0.000 0.642 412 V HN 0.150 nan 8.190 nan 0.000 0.446 413 R N 1.324 121.722 120.500 -0.169 0.000 2.585 413 R HA 0.143 4.485 4.340 0.002 0.000 0.275 413 R C -0.167 176.056 176.300 -0.127 0.000 1.018 413 R CA 0.455 56.489 56.100 -0.110 0.000 1.072 413 R CB 0.151 30.408 30.300 -0.071 0.000 0.953 413 R HN 0.597 nan 8.270 nan 0.000 0.419 414 Q N 2.484 122.247 119.800 -0.062 0.000 2.468 414 Q HA 0.249 4.591 4.340 0.002 0.000 0.263 414 Q C -1.071 174.975 176.000 0.076 0.000 0.979 414 Q CA -0.504 55.267 55.803 -0.053 0.000 0.932 414 Q CB 1.478 30.140 28.738 -0.127 0.000 1.462 414 Q HN 0.881 nan 8.270 nan 0.000 0.403 415 G N 1.927 110.757 108.800 0.050 0.000 2.630 415 G HA2 -0.031 3.930 3.960 0.002 0.000 0.236 415 G HA3 -0.031 3.930 3.960 0.002 0.000 0.236 415 G C 0.365 175.348 174.900 0.139 0.000 1.248 415 G CA 0.018 45.161 45.100 0.073 0.000 0.844 415 G HN 0.831 nan 8.290 nan 0.000 0.588 416 R N 0.265 120.805 120.500 0.066 0.000 2.152 416 R HA -0.071 4.270 4.340 0.002 0.000 0.232 416 R C 0.561 176.886 176.300 0.041 0.000 1.117 416 R CA 1.578 57.696 56.100 0.030 0.000 0.981 416 R CB -0.042 30.160 30.300 -0.162 0.000 0.870 416 R HN 0.595 nan 8.270 nan 0.000 0.451 417 N N 0.069 118.775 118.700 0.011 0.000 2.365 417 N HA 0.061 4.802 4.740 0.002 0.000 0.257 417 N C -1.425 174.080 175.510 -0.010 0.000 1.287 417 N CA -0.172 52.874 53.050 -0.008 0.000 0.882 417 N CB 1.223 39.693 38.487 -0.027 0.000 1.250 417 N HN 0.123 nan 8.380 nan 0.000 0.507 418 E N 1.389 121.590 120.200 0.001 0.000 2.035 418 E HA 0.140 4.491 4.350 0.002 0.000 0.271 418 E C -0.934 175.649 176.600 -0.028 0.000 0.953 418 E CA -0.435 55.954 56.400 -0.018 0.000 0.777 418 E CB 0.231 29.918 29.700 -0.021 0.000 1.104 418 E HN 0.103 nan 8.360 nan 0.000 0.408 419 N N 4.275 122.956 118.700 -0.032 0.000 2.437 419 N HA 0.111 4.853 4.740 0.002 0.000 0.243 419 N C -1.075 174.408 175.510 -0.045 0.000 1.041 419 N CA -0.185 52.842 53.050 -0.037 0.000 0.940 419 N CB 0.417 38.883 38.487 -0.034 0.000 1.133 419 N HN 0.361 nan 8.380 nan 0.000 0.506 420 R N 1.326 121.792 120.500 -0.058 0.000 2.265 420 R HA 0.275 4.616 4.340 0.002 0.000 0.319 420 R C 0.251 176.531 176.300 -0.033 0.000 1.006 420 R CA -0.610 55.453 56.100 -0.063 0.000 0.880 420 R CB 0.741 30.974 30.300 -0.112 0.000 1.077 420 R HN 0.549 nan 8.270 nan 0.000 0.454 421 T N 0.243 114.787 114.554 -0.017 0.000 2.900 421 T HA 0.023 4.374 4.350 0.002 0.000 0.307 421 T C 1.320 176.030 174.700 0.017 0.000 1.065 421 T CA -0.692 61.418 62.100 0.017 0.000 1.105 421 T CB 0.701 69.578 68.868 0.015 0.000 0.979 421 T HN 0.484 nan 8.240 nan 0.000 0.544 422 I N 0.954 121.565 120.570 0.068 0.000 2.567 422 I HA -0.106 4.065 4.170 0.002 0.000 0.257 422 I C 2.061 178.142 176.117 -0.061 0.000 1.184 422 I CA 1.270 62.576 61.300 0.010 0.000 1.451 422 I CB -0.735 37.259 38.000 -0.010 0.000 1.089 422 I HN 0.662 nan 8.210 nan 0.000 0.441 423 E N 0.136 120.321 120.200 -0.025 0.000 2.047 423 E HA -0.240 4.111 4.350 0.002 0.000 0.191 423 E C 1.846 178.441 176.600 -0.008 0.000 0.987 423 E CA 1.436 57.825 56.400 -0.018 0.000 0.799 423 E CB -0.755 28.948 29.700 0.005 0.000 0.752 423 E HN 0.648 nan 8.360 nan 0.000 0.449 424 D N 0.796 121.186 120.400 -0.016 0.000 2.144 424 D HA -0.112 4.530 4.640 0.002 0.000 0.200 424 D C 1.588 177.859 176.300 -0.049 0.000 0.978 424 D CA 1.242 55.227 54.000 -0.024 0.000 0.833 424 D CB 0.167 40.945 40.800 -0.037 0.000 0.961 424 D HN 0.017 nan 8.370 nan 0.000 0.470 425 T N 0.959 115.466 114.554 -0.078 0.000 2.737 425 T HA -0.033 4.318 4.350 0.002 0.000 0.265 425 T C 2.165 176.860 174.700 -0.007 0.000 1.038 425 T CA 0.625 62.650 62.100 -0.125 0.000 1.144 425 T CB -0.201 68.586 68.868 -0.135 0.000 0.866 425 T HN 0.142 nan 8.240 nan 0.000 0.434 426 L N 0.856 122.060 121.223 -0.032 0.000 2.131 426 L HA -0.089 4.252 4.340 0.002 0.000 0.210 426 L C 2.853 179.820 176.870 0.163 0.000 1.092 426 L CA 1.022 55.861 54.840 -0.001 0.000 0.759 426 L CB -0.411 41.584 42.059 -0.107 0.000 0.903 426 L HN 0.165 nan 8.230 nan 0.000 0.435 427 E N 0.175 120.460 120.200 0.142 0.000 2.072 427 E HA -0.176 4.175 4.350 0.002 0.000 0.191 427 E C 2.279 178.988 176.600 0.181 0.000 0.985 427 E CA 1.138 57.651 56.400 0.188 0.000 0.801 427 E CB -0.163 29.597 29.700 0.100 0.000 0.750 427 E HN 0.503 nan 8.360 nan 0.000 0.452 428 I N 0.770 121.405 120.570 0.108 0.000 2.127 428 I HA -0.240 3.931 4.170 0.002 0.000 0.241 428 I C 2.479 178.722 176.117 0.209 0.000 1.075 428 I CA 1.405 62.770 61.300 0.108 0.000 1.334 428 I CB -0.778 37.215 38.000 -0.010 0.000 1.040 428 I HN 0.144 nan 8.210 nan 0.000 0.405 429 G N 0.201 109.164 108.800 0.271 0.000 2.529 429 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 429 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 429 G C 1.401 176.351 174.900 0.082 0.000 1.177 429 G CA 0.830 46.032 45.100 0.170 0.000 0.773 429 G HN 0.427 nan 8.290 nan 0.000 0.573 430 W N 0.481 121.821 121.300 0.067 0.000 2.363 430 W HA -0.021 4.640 4.660 0.002 0.000 0.296 430 W C 3.014 179.523 176.519 -0.016 0.000 1.212 430 W CA 1.139 58.485 57.345 0.001 0.000 1.260 430 W CB -0.022 29.427 29.460 -0.019 0.000 1.131 430 W HN 0.290 nan 8.180 nan 0.000 0.530 431 Q N 0.822 120.782 119.800 0.267 0.000 2.124 431 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 431 Q C 1.942 178.044 176.000 0.170 0.000 0.977 431 Q CA 2.155 58.060 55.803 0.171 0.000 0.850 431 Q CB -0.369 28.443 28.738 0.124 0.000 0.901 431 Q HN 0.569 nan 8.270 nan 0.000 0.429 432 I N -3.235 117.455 120.570 0.200 0.000 3.427 432 I HA 0.002 4.173 4.170 0.002 0.000 0.288 432 I C 1.609 177.980 176.117 0.424 0.000 1.249 432 I CA 0.210 61.663 61.300 0.254 0.000 1.421 432 I CB -0.091 38.007 38.000 0.162 0.000 1.086 432 I HN 0.074 nan 8.210 nan 0.000 0.448 433 L N 1.953 123.356 121.223 0.299 0.000 2.201 433 L HA -0.135 4.207 4.340 0.002 0.000 0.212 433 L C 2.943 179.896 176.870 0.139 0.000 1.105 433 L CA 1.946 56.856 54.840 0.116 0.000 0.775 433 L CB -0.705 41.324 42.059 -0.049 0.000 0.913 433 L HN 0.506 nan 8.230 nan 0.000 0.440 434 T N -3.931 110.733 114.554 0.185 0.000 2.849 434 T HA -0.318 4.034 4.350 0.002 0.000 0.270 434 T C 1.755 176.586 174.700 0.218 0.000 1.066 434 T CA 1.572 63.806 62.100 0.223 0.000 1.130 434 T CB -0.524 68.445 68.868 0.167 0.000 0.864 434 T HN 0.381 nan 8.240 nan 0.000 0.481 435 H N 0.445 119.583 119.070 0.114 0.000 2.518 435 H HA 0.326 4.883 4.556 0.002 0.000 0.289 435 H C 0.583 175.899 175.328 -0.020 0.000 1.051 435 H CA 0.525 56.621 56.048 0.080 0.000 1.280 435 H CB -0.354 29.495 29.762 0.145 0.000 1.380 435 H HN 0.391 nan 8.280 nan 0.000 0.566 436 L N 0.979 122.138 121.223 -0.108 0.000 2.360 436 L HA 0.345 4.686 4.340 0.002 0.000 0.271 436 L C -1.973 174.817 176.870 -0.134 0.000 1.057 436 L CA -2.383 52.275 54.840 -0.303 0.000 0.803 436 L CB 1.311 43.040 42.059 -0.550 0.000 1.207 436 L HN 0.027 nan 8.230 nan 0.000 0.445 437 P HA 0.007 nan 4.420 nan 0.000 0.264 437 P C -0.052 177.254 177.300 0.009 0.000 1.193 437 P CA 0.202 63.290 63.100 -0.021 0.000 0.763 437 P CB 0.495 32.208 31.700 0.021 0.000 0.810 438 E N 2.320 122.531 120.200 0.018 0.000 2.204 438 E HA -0.199 4.152 4.350 0.002 0.000 0.194 438 E C 1.211 177.822 176.600 0.019 0.000 0.989 438 E CA 1.184 57.591 56.400 0.012 0.000 0.824 438 E CB -0.333 29.334 29.700 -0.055 0.000 0.756 438 E HN 0.610 nan 8.360 nan 0.000 0.477 439 N N 0.254 118.968 118.700 0.022 0.000 2.571 439 N HA -0.129 4.612 4.740 0.002 0.000 0.189 439 N C 0.963 176.500 175.510 0.045 0.000 1.154 439 N CA 0.542 53.608 53.050 0.027 0.000 0.907 439 N CB 0.258 38.760 38.487 0.024 0.000 0.977 439 N HN -0.036 nan 8.380 nan 0.000 0.449 440 Q N 0.152 119.990 119.800 0.064 0.000 2.206 440 Q HA 0.307 4.648 4.340 0.002 0.000 0.265 440 Q C -0.571 175.492 176.000 0.105 0.000 0.866 440 Q CA 0.014 55.887 55.803 0.116 0.000 1.073 440 Q CB 0.565 29.436 28.738 0.222 0.000 1.165 440 Q HN 0.483 nan 8.270 nan 0.000 0.465 441 L N -0.392 120.868 121.223 0.061 0.000 2.679 441 L HA 0.410 4.752 4.340 0.002 0.000 0.238 441 L C 1.310 178.206 176.870 0.043 0.000 1.330 441 L CA -0.458 54.408 54.840 0.044 0.000 0.935 441 L CB 0.909 43.002 42.059 0.056 0.000 1.243 441 L HN 0.078 nan 8.230 nan 0.000 0.484 442 G N -0.011 108.811 108.800 0.037 0.000 2.708 442 G HA2 -0.087 3.874 3.960 0.002 0.000 0.210 442 G HA3 -0.087 3.874 3.960 0.002 0.000 0.210 442 G C 1.375 176.291 174.900 0.027 0.000 1.141 442 G CA 0.121 45.238 45.100 0.028 0.000 0.788 442 G HN 0.267 nan 8.290 nan 0.000 0.531 443 R N -0.429 120.088 120.500 0.027 0.000 2.437 443 R HA 0.317 4.658 4.340 0.002 0.000 0.257 443 R C 0.215 176.547 176.300 0.054 0.000 0.927 443 R CA -0.124 55.992 56.100 0.026 0.000 1.078 443 R CB 0.462 30.765 30.300 0.005 0.000 1.161 443 R HN 0.343 nan 8.270 nan 0.000 0.529 444 I N 1.878 122.495 120.570 0.078 0.000 2.390 444 I HA 0.197 4.368 4.170 0.002 0.000 0.283 444 I C -0.676 175.539 176.117 0.164 0.000 1.016 444 I CA -1.001 60.399 61.300 0.166 0.000 1.151 444 I CB 1.546 39.660 38.000 0.191 0.000 1.293 444 I HN -0.284 nan 8.210 nan 0.000 0.458 445 D N 4.524 125.016 120.400 0.153 0.000 2.506 445 D HA -0.030 4.611 4.640 0.002 0.000 0.234 445 D C 1.342 177.660 176.300 0.030 0.000 1.143 445 D CA 0.454 54.481 54.000 0.045 0.000 0.871 445 D CB 0.708 41.482 40.800 -0.043 0.000 1.190 445 D HN 0.449 nan 8.370 nan 0.000 0.459 446 N N 1.780 120.477 118.700 -0.004 0.000 2.184 446 N HA -0.272 4.469 4.740 0.002 0.000 0.190 446 N C 1.605 177.084 175.510 -0.051 0.000 1.011 446 N CA 0.824 53.862 53.050 -0.020 0.000 0.867 446 N CB 0.018 38.486 38.487 -0.032 0.000 0.993 446 N HN 0.399 nan 8.380 nan 0.000 0.433 447 K N 0.559 120.879 120.400 -0.133 0.000 2.107 447 K HA -0.220 4.102 4.320 0.002 0.000 0.211 447 K C 1.308 177.802 176.600 -0.176 0.000 1.049 447 K CA 1.670 57.807 56.287 -0.249 0.000 0.927 447 K CB -0.133 32.082 32.500 -0.475 0.000 0.714 447 K HN 0.376 nan 8.250 nan 0.000 0.452 448 Y N -0.398 120.009 120.300 0.178 0.000 2.476 448 Y HA 0.108 4.659 4.550 0.001 0.000 0.283 448 Y C 1.972 178.059 175.900 0.312 0.000 1.109 448 Y CA -0.041 58.257 58.100 0.330 0.000 1.246 448 Y CB 0.188 38.872 38.460 0.374 0.000 1.068 448 Y HN -0.038 nan 8.280 nan 0.000 0.552 449 I N -0.218 120.549 120.570 0.328 0.000 2.252 449 I HA -0.250 3.921 4.170 0.002 0.000 0.245 449 I C 2.359 178.374 176.117 -0.170 0.000 1.102 449 I CA 1.135 62.529 61.300 0.157 0.000 1.385 449 I CB -0.359 37.682 38.000 0.069 0.000 1.064 449 I HN 0.143 nan 8.210 nan 0.000 0.414 450 Q N 1.522 121.228 119.800 -0.157 0.000 2.096 450 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 450 Q C 2.157 178.112 176.000 -0.076 0.000 0.982 450 Q CA 1.897 57.617 55.803 -0.138 0.000 0.850 450 Q CB -0.179 28.529 28.738 -0.051 0.000 0.901 450 Q HN 0.357 nan 8.270 nan 0.000 0.422 451 K N -2.020 118.330 120.400 -0.084 0.000 2.167 451 K HA -0.074 4.247 4.320 0.002 0.000 0.203 451 K C 1.078 177.358 176.600 -0.533 0.000 1.052 451 K CA 0.982 57.110 56.287 -0.266 0.000 0.956 451 K CB 0.118 32.474 32.500 -0.239 0.000 0.735 451 K HN 0.253 nan 8.250 nan 0.000 0.451 452 Y N -1.579 118.575 120.300 -0.244 0.000 2.638 452 Y HA 0.112 4.663 4.550 0.002 0.000 0.275 452 Y C 0.593 175.924 175.900 -0.949 0.000 1.122 452 Y CA -0.421 57.319 58.100 -0.600 0.000 1.266 452 Y CB 0.155 38.202 38.460 -0.688 0.000 1.317 452 Y HN 0.031 nan 8.280 nan 0.000 0.501 453 H N 4.243 122.791 119.070 -0.871 0.000 3.187 453 H HA -0.031 4.526 4.556 0.002 0.000 0.286 453 H C -1.955 173.271 175.328 -0.169 0.000 0.944 453 H CA -1.003 54.695 56.048 -0.583 0.000 1.429 453 H CB 1.069 30.719 29.762 -0.186 0.000 1.483 453 H HN 0.096 nan 8.280 nan 0.000 0.555 454 P HA -0.132 nan 4.420 nan 0.000 0.224 454 P C 0.061 177.453 177.300 0.153 0.000 1.138 454 P CA 1.593 64.689 63.100 -0.006 0.000 0.780 454 P CB 0.232 31.914 31.700 -0.030 0.000 0.755 455 A N -2.002 121.065 122.820 0.410 0.000 2.793 455 A HA 0.360 4.681 4.320 0.002 0.000 0.301 455 A C -0.289 177.291 177.584 -0.007 0.000 1.172 455 A CA -0.109 52.052 52.037 0.207 0.000 0.973 455 A CB -0.512 18.597 19.000 0.181 0.000 1.164 455 A HN 0.169 nan 8.150 nan 0.000 0.542 456 H N 0.000 119.087 119.070 0.028 0.000 2.539 456 H HA 0.000 4.557 4.556 0.002 0.000 0.296 456 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 456 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 456 H HN 0.000 nan 8.280 nan 0.000 0.496