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 2dbu_1_A DATA FIRST_RESID 29 DATA SEQUENCE APPVSYGVEE DVFHPVRAKQ GXVASVDATA TQVGVDILKE GGNAVDAAVA DATA SEQUENCE VGYALAVTHP QAGNLGGGGF XLIRSKNGNT TAIDFREXAP AKATRDXFLD DATA SEQUENCE DQGNPDSKKS LTSHLASGTP GTVAGFSLAL DKYGTXPLNK VVQPAFKLAR DATA SEQUENCE DGFIVNDALA DDLKTYGSEV LPNHENSKAI FWKEGEPLKK GDTLVQANLA DATA SEQUENCE KSLEXIAENG PDEFYKGTIA EQIAQEXQKN GGLITKEDLA AYKAVERTPI DATA SEQUENCE SGDYRGYQVY SXPPPSSGGI HIVQILNILE NFDXKKYGFG SADAXQIXAE DATA SEQUENCE AEKYAYADRS EYLGDPDFVK VPWQALTNKA YAKSIADQID INKAKPSSEI DATA SEQUENCE RPGKLAPYE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.618 177.584 0.057 0.000 1.274 29 A CA 0.000 52.060 52.037 0.039 0.000 0.836 29 A CB 0.000 19.087 19.000 0.146 0.000 0.831 30 P HA 0.580 nan 4.420 nan 0.000 0.275 30 P C -2.485 174.854 177.300 0.064 0.000 1.266 30 P CA -0.845 62.280 63.100 0.043 0.000 0.793 30 P CB -0.471 31.247 31.700 0.030 0.000 1.074 31 P HA 0.089 nan 4.420 nan 0.000 0.271 31 P C -0.161 177.171 177.300 0.054 0.000 1.218 31 P CA -0.075 63.065 63.100 0.066 0.000 0.780 31 P CB 0.505 32.239 31.700 0.057 0.000 0.901 32 V N 1.560 121.509 119.914 0.059 0.000 3.083 32 V HA 0.289 4.413 4.120 0.006 0.000 0.306 32 V C 0.843 176.900 176.094 -0.062 0.000 1.077 32 V CA 0.104 62.386 62.300 -0.031 0.000 1.073 32 V CB 1.237 33.008 31.823 -0.086 0.000 1.081 32 V HN 0.783 nan 8.190 nan 0.000 0.474 33 S N 0.739 116.344 115.700 -0.159 0.000 2.707 33 S HA 0.483 4.956 4.470 0.006 0.000 0.303 33 S C -0.246 174.249 174.600 -0.175 0.000 1.132 33 S CA -0.549 57.606 58.200 -0.075 0.000 1.046 33 S CB 0.554 63.744 63.200 -0.017 0.000 1.004 33 S HN 0.522 nan 8.310 nan 0.000 0.483 34 Y N 3.272 123.598 120.300 0.042 0.000 2.511 34 Y HA 0.392 4.945 4.550 0.005 0.000 0.279 34 Y C 1.537 177.466 175.900 0.047 0.000 1.157 34 Y CA 0.562 58.687 58.100 0.042 0.000 1.300 34 Y CB 0.120 38.605 38.460 0.041 0.000 1.052 34 Y HN 0.985 nan 8.280 nan 0.000 0.529 35 G N 0.212 109.105 108.800 0.156 0.000 2.885 35 G HA2 0.200 4.163 3.960 0.006 0.000 0.685 35 G HA3 0.200 4.163 3.960 0.006 0.000 0.685 35 G C -1.167 173.817 174.900 0.141 0.000 1.216 35 G CA -0.760 44.418 45.100 0.131 0.000 0.790 35 G HN 0.483 nan 8.290 nan 0.000 0.631 36 V N -0.590 119.401 119.914 0.129 0.000 3.102 36 V HA 0.917 5.041 4.120 0.006 0.000 0.312 36 V C 1.415 177.603 176.094 0.157 0.000 1.135 36 V CA 0.236 62.605 62.300 0.116 0.000 1.022 36 V CB 1.792 33.664 31.823 0.082 0.000 1.056 36 V HN 1.468 nan 8.190 nan 0.000 0.436 37 E N 1.379 121.643 120.200 0.107 0.000 2.219 37 E HA -0.256 4.098 4.350 0.006 0.000 0.198 37 E C 1.409 178.111 176.600 0.169 0.000 0.998 37 E CA 2.086 58.546 56.400 0.100 0.000 0.818 37 E CB -0.477 29.238 29.700 0.025 0.000 0.741 37 E HN 0.841 nan 8.360 nan 0.000 0.477 38 E N 1.419 121.685 120.200 0.110 0.000 2.358 38 E HA -0.056 4.297 4.350 0.006 0.000 0.195 38 E C -0.085 176.539 176.600 0.041 0.000 1.010 38 E CA 0.417 56.860 56.400 0.072 0.000 0.856 38 E CB -0.451 29.271 29.700 0.037 0.000 0.795 38 E HN 0.326 nan 8.360 nan 0.000 0.504 39 D N 1.253 121.671 120.400 0.030 0.000 2.364 39 D HA -0.021 4.622 4.640 0.006 0.000 0.236 39 D C 1.410 177.526 176.300 -0.306 0.000 1.221 39 D CA 0.009 53.939 54.000 -0.116 0.000 0.891 39 D CB 1.651 42.374 40.800 -0.130 0.000 1.190 39 D HN -0.163 nan 8.370 nan 0.000 0.449 40 V N 0.169 119.863 119.914 -0.368 0.000 2.725 40 V HA -0.034 4.089 4.120 0.006 0.000 0.247 40 V C 0.380 175.928 176.094 -0.910 0.000 1.058 40 V CA 1.008 62.951 62.300 -0.594 0.000 1.080 40 V CB -0.206 31.220 31.823 -0.662 0.000 0.713 40 V HN 0.307 nan 8.190 nan 0.000 0.465 41 F N -0.552 119.161 119.950 -0.396 0.000 2.482 41 F HA 0.593 5.123 4.527 0.006 0.000 0.331 41 F C -0.031 175.510 175.800 -0.433 0.000 1.115 41 F CA -0.907 56.895 58.000 -0.329 0.000 0.955 41 F CB 0.981 39.879 39.000 -0.171 0.000 1.136 41 F HN 0.057 nan 8.300 nan 0.000 0.452 42 H N 2.360 121.520 119.070 0.151 0.000 2.489 42 H HA 0.460 5.020 4.556 0.006 0.000 0.343 42 H C -2.054 173.325 175.328 0.084 0.000 1.086 42 H CA -1.724 54.378 56.048 0.090 0.000 1.198 42 H CB 0.929 30.721 29.762 0.050 0.000 1.490 42 H HN 0.411 nan 8.280 nan 0.000 0.504 43 P HA 0.110 nan 4.420 nan 0.000 0.276 43 P C -0.408 176.957 177.300 0.108 0.000 1.252 43 P CA -0.576 62.595 63.100 0.118 0.000 0.802 43 P CB 1.156 32.915 31.700 0.098 0.000 1.035 44 V N 2.437 122.397 119.914 0.077 0.000 2.614 44 V HA 0.181 4.304 4.120 0.006 0.000 0.291 44 V C 1.029 177.155 176.094 0.053 0.000 1.049 44 V CA -0.104 62.230 62.300 0.058 0.000 1.038 44 V CB 0.041 31.889 31.823 0.042 0.000 0.980 44 V HN 0.507 nan 8.190 nan 0.000 0.481 45 R N 2.873 123.398 120.500 0.042 0.000 2.637 45 R HA 0.865 5.208 4.340 0.006 0.000 0.291 45 R C -0.683 175.631 176.300 0.023 0.000 0.963 45 R CA -0.501 55.621 56.100 0.037 0.000 0.901 45 R CB 2.108 32.428 30.300 0.033 0.000 1.160 45 R HN 0.821 nan 8.270 nan 0.000 0.457 46 A N 1.446 124.279 122.820 0.021 0.000 2.594 46 A HA 0.374 4.697 4.320 0.006 0.000 0.295 46 A C -0.428 177.161 177.584 0.008 0.000 1.071 46 A CA -0.821 51.224 52.037 0.013 0.000 0.685 46 A CB 1.711 20.719 19.000 0.013 0.000 1.285 46 A HN 0.790 nan 8.150 nan 0.000 0.405 47 K N 0.004 120.406 120.400 0.003 0.000 2.348 47 K HA 0.075 4.399 4.320 0.006 0.000 0.194 47 K C 1.244 177.843 176.600 -0.002 0.000 1.052 47 K CA 0.776 57.062 56.287 -0.002 0.000 1.004 47 K CB 0.506 33.002 32.500 -0.006 0.000 0.873 47 K HN 0.751 nan 8.250 nan 0.000 0.523 48 Q N -0.175 119.625 119.800 0.001 0.000 2.530 48 Q HA 0.177 4.521 4.340 0.006 0.000 0.198 48 Q C 0.903 176.905 176.000 0.002 0.000 0.956 48 Q CA 0.270 56.074 55.803 0.000 0.000 0.870 48 Q CB 0.575 29.313 28.738 -0.001 0.000 1.050 48 Q HN 0.160 nan 8.270 nan 0.000 0.604 52 A N 3.106 125.922 122.820 -0.008 0.000 2.319 52 A HA 1.018 5.341 4.320 0.006 0.000 0.310 52 A C -0.190 177.382 177.584 -0.021 0.000 1.152 52 A CA 0.150 52.181 52.037 -0.011 0.000 0.783 52 A CB 1.640 20.638 19.000 -0.004 0.000 1.184 52 A HN 1.734 nan 8.150 nan 0.000 0.474 53 S N 0.871 116.550 115.700 -0.035 0.000 2.638 53 S HA 0.442 4.915 4.470 0.006 0.000 0.274 53 S C 0.228 174.777 174.600 -0.084 0.000 1.157 53 S CA 0.143 58.309 58.200 -0.057 0.000 0.826 53 S CB 1.142 64.304 63.200 -0.063 0.000 1.139 53 S HN 1.438 nan 8.310 nan 0.000 0.474 54 V N 0.556 120.386 119.914 -0.140 0.000 3.305 54 V HA 0.181 4.305 4.120 0.006 0.000 0.269 54 V C -0.051 175.923 176.094 -0.201 0.000 1.157 54 V CA 1.927 64.112 62.300 -0.191 0.000 1.157 54 V CB -1.093 30.530 31.823 -0.333 0.000 0.772 54 V HN 0.887 nan 8.190 nan 0.000 0.498 55 D N -1.708 118.591 120.400 -0.168 0.000 2.696 55 D HA 0.579 5.223 4.640 0.006 0.000 0.251 55 D C 0.839 177.095 176.300 -0.074 0.000 1.188 55 D CA 0.355 54.282 54.000 -0.121 0.000 0.876 55 D CB 1.949 42.661 40.800 -0.148 0.000 1.334 55 D HN 0.060 nan 8.370 nan 0.000 0.540 56 A N 2.615 125.408 122.820 -0.045 0.000 1.884 56 A HA -0.221 4.103 4.320 0.006 0.000 0.219 56 A C 1.979 179.541 177.584 -0.037 0.000 1.197 56 A CA 2.309 54.329 52.037 -0.028 0.000 0.637 56 A CB -0.974 18.021 19.000 -0.008 0.000 0.827 56 A HN 0.654 nan 8.150 nan 0.000 0.450 57 T N 0.132 114.654 114.554 -0.053 0.000 2.708 57 T HA -0.029 4.325 4.350 0.006 0.000 0.266 57 T C 2.209 176.868 174.700 -0.068 0.000 1.037 57 T CA 1.764 63.824 62.100 -0.067 0.000 1.146 57 T CB -0.502 68.292 68.868 -0.123 0.000 0.865 57 T HN 0.646 nan 8.240 nan 0.000 0.435 58 A N 1.142 123.914 122.820 -0.080 0.000 1.902 58 A HA -0.113 4.211 4.320 0.006 0.000 0.217 58 A C 2.567 180.124 177.584 -0.045 0.000 1.181 58 A CA 2.019 54.019 52.037 -0.062 0.000 0.623 58 A CB -1.238 17.721 19.000 -0.068 0.000 0.818 58 A HN 0.456 nan 8.150 nan 0.000 0.443 59 T N 0.255 114.783 114.554 -0.044 0.000 2.746 59 T HA -0.185 4.168 4.350 0.006 0.000 0.267 59 T C 2.033 176.719 174.700 -0.023 0.000 1.039 59 T CA 1.870 63.951 62.100 -0.032 0.000 1.142 59 T CB -0.281 68.570 68.868 -0.028 0.000 0.866 59 T HN 0.666 nan 8.240 nan 0.000 0.444 60 Q N 0.153 119.940 119.800 -0.022 0.000 2.167 60 Q HA -0.019 4.324 4.340 0.006 0.000 0.202 60 Q C 2.490 178.482 176.000 -0.014 0.000 0.970 60 Q CA 0.839 56.633 55.803 -0.015 0.000 0.855 60 Q CB -0.271 28.460 28.738 -0.012 0.000 0.911 60 Q HN 0.328 nan 8.270 nan 0.000 0.438 61 V N 0.576 120.478 119.914 -0.019 0.000 2.358 61 V HA -0.197 3.926 4.120 0.006 0.000 0.246 61 V C 2.212 178.296 176.094 -0.015 0.000 1.047 61 V CA 2.040 64.332 62.300 -0.014 0.000 1.035 61 V CB -1.051 30.763 31.823 -0.015 0.000 0.658 61 V HN 0.541 nan 8.190 nan 0.000 0.452 62 G N -0.360 108.428 108.800 -0.021 0.000 2.421 62 G HA2 -0.204 3.760 3.960 0.006 0.000 0.216 62 G HA3 -0.204 3.760 3.960 0.006 0.000 0.216 62 G C 1.681 176.571 174.900 -0.016 0.000 1.171 62 G CA 1.213 46.300 45.100 -0.023 0.000 0.775 62 G HN 0.376 nan 8.290 nan 0.000 0.543 63 V N 1.429 121.336 119.914 -0.013 0.000 2.343 63 V HA -0.154 3.969 4.120 0.006 0.000 0.247 63 V C 2.564 178.654 176.094 -0.007 0.000 1.051 63 V CA 2.153 64.448 62.300 -0.008 0.000 1.036 63 V CB -0.415 31.405 31.823 -0.006 0.000 0.654 63 V HN 0.268 nan 8.190 nan 0.000 0.451 64 D N -0.023 120.373 120.400 -0.007 0.000 2.117 64 D HA -0.127 4.517 4.640 0.006 0.000 0.197 64 D C 2.115 178.411 176.300 -0.006 0.000 0.987 64 D CA 1.072 55.069 54.000 -0.004 0.000 0.829 64 D CB -0.183 40.616 40.800 -0.002 0.000 0.961 64 D HN 0.257 nan 8.370 nan 0.000 0.460 65 I N 0.729 121.293 120.570 -0.009 0.000 2.226 65 I HA -0.196 3.977 4.170 0.006 0.000 0.245 65 I C 2.455 178.566 176.117 -0.010 0.000 1.100 65 I CA 0.784 62.077 61.300 -0.012 0.000 1.374 65 I CB -0.809 37.181 38.000 -0.018 0.000 1.057 65 I HN 0.074 nan 8.210 nan 0.000 0.413 66 L N 0.202 121.420 121.223 -0.009 0.000 2.056 66 L HA -0.205 4.138 4.340 0.006 0.000 0.207 66 L C 2.501 179.369 176.870 -0.005 0.000 1.078 66 L CA 1.312 56.148 54.840 -0.007 0.000 0.749 66 L CB -0.563 41.493 42.059 -0.006 0.000 0.901 66 L HN 0.183 nan 8.230 nan 0.000 0.433 67 K N 0.226 120.624 120.400 -0.004 0.000 2.147 67 K HA -0.175 4.149 4.320 0.006 0.000 0.205 67 K C 1.649 178.248 176.600 -0.003 0.000 1.049 67 K CA 1.214 57.500 56.287 -0.003 0.000 0.936 67 K CB -0.063 32.435 32.500 -0.002 0.000 0.722 67 K HN 0.381 nan 8.250 nan 0.000 0.446 68 E N -0.626 119.572 120.200 -0.003 0.000 2.511 68 E HA -0.012 4.341 4.350 0.006 0.000 0.196 68 E C 0.798 177.396 176.600 -0.004 0.000 1.066 68 E CA 0.322 56.720 56.400 -0.003 0.000 0.871 68 E CB 0.369 30.066 29.700 -0.004 0.000 0.863 68 E HN 0.508 nan 8.360 nan 0.000 0.520 69 G N 0.627 109.425 108.800 -0.004 0.000 2.184 69 G HA2 -0.210 3.754 3.960 0.006 0.000 0.206 69 G HA3 -0.210 3.754 3.960 0.006 0.000 0.206 69 G C 0.519 175.417 174.900 -0.003 0.000 0.995 69 G CA -0.405 44.693 45.100 -0.003 0.000 0.651 69 G HN 0.477 nan 8.290 nan 0.000 0.511 70 G N 0.428 109.225 108.800 -0.005 0.000 2.569 70 G HA2 0.525 4.488 3.960 0.006 0.000 0.249 70 G HA3 0.525 4.488 3.960 0.006 0.000 0.249 70 G C 0.413 175.312 174.900 -0.003 0.000 1.216 70 G CA 0.476 45.573 45.100 -0.005 0.000 0.845 70 G HN 0.920 nan 8.290 nan 0.000 0.568 71 N N -0.349 118.352 118.700 0.002 0.000 2.418 71 N HA 0.416 5.159 4.740 0.006 0.000 0.283 71 N C 1.440 176.949 175.510 -0.002 0.000 1.267 71 N CA 0.031 53.083 53.050 0.004 0.000 0.975 71 N CB 0.492 38.988 38.487 0.015 0.000 1.167 71 N HN 0.442 nan 8.380 nan 0.000 0.581 72 A N -0.235 122.583 122.820 -0.002 0.000 1.908 72 A HA -0.101 4.222 4.320 0.006 0.000 0.218 72 A C 2.148 179.724 177.584 -0.014 0.000 1.181 72 A CA 1.932 53.963 52.037 -0.010 0.000 0.627 72 A CB -1.161 17.831 19.000 -0.012 0.000 0.818 72 A HN 0.435 nan 8.150 nan 0.000 0.445 73 V N 0.603 120.517 119.914 -0.000 0.000 2.358 73 V HA -0.238 3.886 4.120 0.006 0.000 0.246 73 V C 2.193 178.274 176.094 -0.021 0.000 1.047 73 V CA 2.224 64.527 62.300 0.005 0.000 1.035 73 V CB -0.780 31.080 31.823 0.062 0.000 0.658 73 V HN 0.531 nan 8.190 nan 0.000 0.452 74 D N 0.648 121.042 120.400 -0.012 0.000 2.104 74 D HA -0.168 4.476 4.640 0.006 0.000 0.194 74 D C 2.244 178.515 176.300 -0.048 0.000 0.994 74 D CA 1.814 55.798 54.000 -0.026 0.000 0.830 74 D CB -0.322 40.469 40.800 -0.015 0.000 0.959 74 D HN 0.451 nan 8.370 nan 0.000 0.452 75 A N 1.222 124.017 122.820 -0.040 0.000 1.933 75 A HA -0.055 4.269 4.320 0.006 0.000 0.218 75 A C 2.347 179.887 177.584 -0.075 0.000 1.175 75 A CA 2.256 54.266 52.037 -0.045 0.000 0.628 75 A CB -0.664 18.318 19.000 -0.030 0.000 0.814 75 A HN 0.248 nan 8.150 nan 0.000 0.444 76 A N -0.582 122.185 122.820 -0.088 0.000 1.902 76 A HA -0.012 4.311 4.320 0.006 0.000 0.217 76 A C 2.202 179.609 177.584 -0.295 0.000 1.181 76 A CA 1.834 53.791 52.037 -0.134 0.000 0.623 76 A CB -0.863 18.082 19.000 -0.091 0.000 0.818 76 A HN 0.410 nan 8.150 nan 0.000 0.443 77 V N -0.303 119.418 119.914 -0.322 0.000 2.427 77 V HA -0.180 3.943 4.120 0.006 0.000 0.248 77 V C 2.992 178.947 176.094 -0.232 0.000 1.051 77 V CA 1.699 63.690 62.300 -0.515 0.000 1.048 77 V CB -1.112 30.560 31.823 -0.251 0.000 0.666 77 V HN 0.608 nan 8.190 nan 0.000 0.456 78 A N -0.135 122.620 122.820 -0.108 0.000 1.898 78 A HA -0.135 4.189 4.320 0.006 0.000 0.216 78 A C 2.388 179.964 177.584 -0.013 0.000 1.181 78 A CA 1.927 53.951 52.037 -0.023 0.000 0.620 78 A CB -0.602 18.378 19.000 -0.032 0.000 0.819 78 A HN 0.325 nan 8.150 nan 0.000 0.442 79 V N -0.059 119.813 119.914 -0.070 0.000 2.343 79 V HA -0.169 3.955 4.120 0.006 0.000 0.247 79 V C 2.818 178.887 176.094 -0.042 0.000 1.051 79 V CA 1.917 64.187 62.300 -0.051 0.000 1.036 79 V CB -1.403 30.385 31.823 -0.059 0.000 0.654 79 V HN 0.609 nan 8.190 nan 0.000 0.451 80 G N -1.633 107.077 108.800 -0.150 0.000 2.440 80 G HA2 -0.286 3.678 3.960 0.006 0.000 0.218 80 G HA3 -0.286 3.678 3.960 0.006 0.000 0.218 80 G C 1.498 176.431 174.900 0.054 0.000 1.154 80 G CA 0.951 46.003 45.100 -0.080 0.000 0.767 80 G HN 0.526 nan 8.290 nan 0.000 0.552 81 Y N 1.054 121.362 120.300 0.013 0.000 2.263 81 Y HA 0.124 4.678 4.550 0.006 0.000 0.292 81 Y C 3.115 179.051 175.900 0.061 0.000 1.130 81 Y CA 0.828 58.980 58.100 0.087 0.000 1.179 81 Y CB -0.075 38.417 38.460 0.054 0.000 0.998 81 Y HN 0.268 nan 8.280 nan 0.000 0.532 82 A N 0.067 122.982 122.820 0.159 0.000 1.877 82 A HA -0.169 4.155 4.320 0.006 0.000 0.216 82 A C 2.151 179.758 177.584 0.038 0.000 1.186 82 A CA 1.536 53.617 52.037 0.072 0.000 0.620 82 A CB -1.093 17.916 19.000 0.016 0.000 0.822 82 A HN 0.469 nan 8.150 nan 0.000 0.443 83 L N -0.685 120.565 121.223 0.045 0.000 2.191 83 L HA -0.189 4.154 4.340 0.006 0.000 0.212 83 L C 2.920 179.854 176.870 0.107 0.000 1.103 83 L CA 0.826 55.704 54.840 0.063 0.000 0.769 83 L CB -0.454 41.646 42.059 0.069 0.000 0.908 83 L HN 0.449 nan 8.230 nan 0.000 0.438 84 A N -0.798 122.084 122.820 0.103 0.000 2.125 84 A HA -0.064 4.260 4.320 0.006 0.000 0.219 84 A C 2.160 179.830 177.584 0.144 0.000 1.156 84 A CA 1.402 53.503 52.037 0.105 0.000 0.671 84 A CB -0.293 18.752 19.000 0.075 0.000 0.794 84 A HN 0.251 nan 8.150 nan 0.000 0.459 85 V N -0.964 119.030 119.914 0.133 0.000 2.690 85 V HA -0.074 4.050 4.120 0.006 0.000 0.240 85 V C 2.658 178.831 176.094 0.132 0.000 1.078 85 V CA 1.893 64.292 62.300 0.165 0.000 1.102 85 V CB -0.526 31.375 31.823 0.130 0.000 0.800 85 V HN 0.704 nan 8.190 nan 0.000 0.479 86 T N -2.912 111.572 114.554 -0.116 0.000 3.081 86 T HA -0.047 4.307 4.350 0.006 0.000 0.255 86 T C 0.927 175.646 174.700 0.032 0.000 1.113 86 T CA 0.856 62.711 62.100 -0.407 0.000 1.082 86 T CB -0.244 68.265 68.868 -0.599 0.000 0.939 86 T HN 0.554 nan 8.240 nan 0.000 0.506 87 H N 1.450 120.522 119.070 0.003 0.000 2.511 87 H HA 0.278 4.837 4.556 0.006 0.000 0.228 87 H C -2.109 173.249 175.328 0.049 0.000 1.424 87 H CA -1.715 54.354 56.048 0.034 0.000 1.321 87 H CB 1.582 31.346 29.762 0.002 0.000 1.720 87 H HN 0.135 nan 8.280 nan 0.000 0.512 88 P HA -0.176 nan 4.420 nan 0.000 0.224 88 P C 0.936 178.120 177.300 -0.193 0.000 1.142 88 P CA 0.865 63.944 63.100 -0.034 0.000 0.778 88 P CB 0.429 32.143 31.700 0.023 0.000 0.764 89 Q N -0.034 119.549 119.800 -0.362 0.000 2.124 89 Q HA -0.055 4.288 4.340 0.006 0.000 0.202 89 Q C 2.100 177.939 176.000 -0.268 0.000 0.977 89 Q CA 2.444 58.020 55.803 -0.379 0.000 0.850 89 Q CB -0.529 27.879 28.738 -0.549 0.000 0.901 89 Q HN 0.351 nan 8.270 nan 0.000 0.429 90 A N -0.899 121.792 122.820 -0.214 0.000 1.999 90 A HA 0.397 4.721 4.320 0.006 0.000 0.190 90 A C 1.109 178.728 177.584 0.057 0.000 1.737 90 A CA 0.202 52.223 52.037 -0.027 0.000 1.257 90 A CB -0.392 18.647 19.000 0.065 0.000 1.401 90 A HN 0.283 nan 8.150 nan 0.000 0.430 91 G N 1.060 109.950 108.800 0.149 0.000 2.484 91 G HA2 0.403 4.366 3.960 0.006 0.000 0.235 91 G HA3 0.403 4.366 3.960 0.006 0.000 0.235 91 G C -0.303 174.633 174.900 0.060 0.000 1.282 91 G CA 0.685 45.865 45.100 0.133 0.000 0.857 91 G HN 1.114 nan 8.290 nan 0.000 0.571 92 N N -0.741 117.975 118.700 0.027 0.000 3.185 92 N HA 0.301 5.044 4.740 0.006 0.000 0.238 92 N C -0.183 175.267 175.510 -0.100 0.000 1.451 92 N CA -0.924 52.116 53.050 -0.017 0.000 0.888 92 N CB 0.842 39.307 38.487 -0.037 0.000 1.413 92 N HN 0.235 nan 8.380 nan 0.000 0.511 93 L N -1.418 119.754 121.223 -0.085 0.000 2.803 93 L HA 0.459 4.803 4.340 0.006 0.000 0.246 93 L C 1.327 178.118 176.870 -0.132 0.000 1.100 93 L CA 0.377 55.111 54.840 -0.177 0.000 0.919 93 L CB 0.602 42.653 42.059 -0.014 0.000 1.285 93 L HN 0.901 nan 8.230 nan 0.000 0.522 94 G N 0.018 108.813 108.800 -0.009 0.000 3.523 94 G HA2 0.431 4.395 3.960 0.006 0.000 0.270 94 G HA3 0.431 4.395 3.960 0.006 0.000 0.270 94 G C 0.381 175.266 174.900 -0.025 0.000 1.134 94 G CA 0.504 45.633 45.100 0.049 0.000 0.825 94 G HN 0.327 nan 8.290 nan 0.000 0.534 95 G N -0.955 107.793 108.800 -0.087 0.000 3.264 95 G HA2 0.738 4.701 3.960 0.006 0.000 0.168 95 G HA3 0.738 4.701 3.960 0.006 0.000 0.168 95 G C -0.218 174.606 174.900 -0.127 0.000 1.145 95 G CA -0.172 44.871 45.100 -0.095 0.000 0.855 95 G HN 0.725 nan 8.290 nan 0.000 0.629 96 G N -2.885 105.835 108.800 -0.133 0.000 2.600 96 G HA2 0.747 4.711 3.960 0.006 0.000 0.293 96 G HA3 0.747 4.711 3.960 0.006 0.000 0.293 96 G C -0.548 174.134 174.900 -0.364 0.000 1.408 96 G CA 0.392 45.395 45.100 -0.160 0.000 0.782 96 G HN 1.820 nan 8.290 nan 0.000 0.482 97 G N -1.881 106.338 108.800 -0.969 0.000 2.348 97 G HA2 0.638 4.602 3.960 0.006 0.000 0.296 97 G HA3 0.638 4.602 3.960 0.006 0.000 0.296 97 G C -1.913 171.632 174.900 -2.258 0.000 1.258 97 G CA -0.533 43.752 45.100 -1.358 0.000 0.868 97 G HN 0.751 nan 8.290 nan 0.000 0.488 101 I N 4.330 124.846 120.570 -0.089 0.000 2.436 101 I HA 0.605 4.779 4.170 0.006 0.000 0.289 101 I C -0.438 175.552 176.117 -0.212 0.000 1.010 101 I CA -0.651 60.549 61.300 -0.168 0.000 1.098 101 I CB 2.022 39.831 38.000 -0.318 0.000 1.266 101 I HN 0.614 nan 8.210 nan 0.000 0.434 102 R N 4.422 124.818 120.500 -0.173 0.000 2.435 102 R HA 0.492 4.836 4.340 0.006 0.000 0.308 102 R C -0.940 175.277 176.300 -0.138 0.000 0.975 102 R CA -0.302 55.689 56.100 -0.182 0.000 0.867 102 R CB 1.575 31.769 30.300 -0.177 0.000 1.171 102 R HN 0.707 nan 8.270 nan 0.000 0.470 103 S N 2.835 118.454 115.700 -0.136 0.000 2.593 103 S HA 0.025 4.498 4.470 0.006 0.000 0.269 103 S C 1.087 175.655 174.600 -0.054 0.000 1.334 103 S CA -0.590 57.563 58.200 -0.078 0.000 1.015 103 S CB 1.253 64.425 63.200 -0.048 0.000 0.912 103 S HN 0.716 nan 8.310 nan 0.000 0.541 104 K N 1.798 122.181 120.400 -0.029 0.000 2.211 104 K HA -0.182 4.142 4.320 0.006 0.000 0.204 104 K C 1.064 177.653 176.600 -0.018 0.000 1.047 104 K CA 1.661 57.936 56.287 -0.019 0.000 0.935 104 K CB -0.465 32.030 32.500 -0.008 0.000 0.728 104 K HN 0.616 nan 8.250 nan 0.000 0.452 105 N N 0.607 119.296 118.700 -0.017 0.000 2.461 105 N HA -0.021 4.722 4.740 0.006 0.000 0.188 105 N C 1.118 176.613 175.510 -0.024 0.000 1.134 105 N CA 1.062 54.104 53.050 -0.012 0.000 0.878 105 N CB 0.512 38.999 38.487 -0.001 0.000 0.972 105 N HN 0.506 nan 8.380 nan 0.000 0.456 106 G N 0.468 109.240 108.800 -0.047 0.000 2.213 106 G HA2 -0.301 3.662 3.960 0.006 0.000 0.236 106 G HA3 -0.301 3.662 3.960 0.006 0.000 0.236 106 G C -0.168 174.666 174.900 -0.110 0.000 0.991 106 G CA 0.066 45.122 45.100 -0.073 0.000 0.629 106 G HN 0.665 nan 8.290 nan 0.000 0.517 107 N N 1.316 119.966 118.700 -0.083 0.000 2.440 107 N HA 0.322 5.066 4.740 0.006 0.000 0.265 107 N C -0.650 174.759 175.510 -0.167 0.000 1.239 107 N CA 0.934 53.931 53.050 -0.089 0.000 0.909 107 N CB 0.239 38.708 38.487 -0.030 0.000 1.066 107 N HN 0.165 nan 8.380 nan 0.000 0.474 108 T N 2.569 116.998 114.554 -0.209 0.000 2.792 108 T HA 0.301 4.654 4.350 0.006 0.000 0.280 108 T C -0.247 174.351 174.700 -0.170 0.000 0.990 108 T CA -0.473 61.460 62.100 -0.277 0.000 0.960 108 T CB 1.754 70.287 68.868 -0.559 0.000 0.939 108 T HN 0.459 nan 8.240 nan 0.000 0.439 109 T N 1.204 115.659 114.554 -0.164 0.000 2.864 109 T HA 0.763 5.116 4.350 0.006 0.000 0.299 109 T C -1.577 173.089 174.700 -0.055 0.000 1.166 109 T CA -0.517 61.530 62.100 -0.087 0.000 1.007 109 T CB 1.386 70.215 68.868 -0.065 0.000 1.219 109 T HN 0.783 nan 8.240 nan 0.000 0.506 110 A N 2.941 125.761 122.820 -0.000 0.000 2.365 110 A HA 0.798 5.121 4.320 0.006 0.000 0.318 110 A C -1.070 176.580 177.584 0.110 0.000 1.091 110 A CA -0.673 51.386 52.037 0.037 0.000 0.763 110 A CB 0.834 19.828 19.000 -0.009 0.000 1.248 110 A HN 0.665 nan 8.150 nan 0.000 0.442 111 I N 2.502 123.190 120.570 0.197 0.000 2.382 111 I HA 0.258 4.432 4.170 0.006 0.000 0.286 111 I C -0.800 175.547 176.117 0.383 0.000 1.002 111 I CA -0.403 61.075 61.300 0.296 0.000 1.135 111 I CB 1.428 39.654 38.000 0.378 0.000 1.288 111 I HN 0.706 nan 8.210 nan 0.000 0.448 112 D N 7.472 128.068 120.400 0.326 0.000 2.396 112 D HA 0.256 4.899 4.640 0.006 0.000 0.225 112 D C -0.314 176.156 176.300 0.283 0.000 1.121 112 D CA -0.379 53.828 54.000 0.346 0.000 0.853 112 D CB 0.295 41.267 40.800 0.287 0.000 1.043 112 D HN 0.351 nan 8.370 nan 0.000 0.500 113 F N 2.052 122.033 119.950 0.051 0.000 2.818 113 F HA 0.475 5.005 4.527 0.005 0.000 0.369 113 F C 0.145 175.905 175.800 -0.067 0.000 1.327 113 F CA -1.355 56.675 58.000 0.050 0.000 1.211 113 F CB -0.120 38.865 39.000 -0.026 0.000 1.036 113 F HN 0.022 nan 8.300 nan 0.000 0.510 114 R N 1.815 122.204 120.500 -0.185 0.000 2.539 114 R HA 0.306 4.649 4.340 0.006 0.000 0.275 114 R C 0.088 176.433 176.300 0.075 0.000 1.077 114 R CA -0.077 55.861 56.100 -0.269 0.000 1.097 114 R CB 0.506 30.660 30.300 -0.243 0.000 1.018 114 R HN 0.455 nan 8.270 nan 0.000 0.483 118 P HA 0.408 nan 4.420 nan 0.000 0.268 118 P C 1.195 178.528 177.300 0.054 0.000 1.208 118 P CA 0.464 63.605 63.100 0.067 0.000 0.777 118 P CB 0.768 32.498 31.700 0.051 0.000 0.875 119 A N 2.264 125.120 122.820 0.061 0.000 1.978 119 A HA -0.201 4.122 4.320 0.006 0.000 0.220 119 A C 1.644 179.248 177.584 0.033 0.000 1.170 119 A CA 1.612 53.682 52.037 0.055 0.000 0.636 119 A CB -0.709 18.325 19.000 0.057 0.000 0.810 119 A HN 0.502 nan 8.150 nan 0.000 0.448 120 K N -0.003 120.409 120.400 0.019 0.000 2.444 120 K HA 0.363 4.687 4.320 0.006 0.000 0.193 120 K C 0.598 177.184 176.600 -0.024 0.000 1.024 120 K CA 0.412 56.699 56.287 -0.000 0.000 1.077 120 K CB -0.005 32.493 32.500 -0.002 0.000 0.833 120 K HN 0.451 nan 8.250 nan 0.000 0.517 121 A N 1.371 124.177 122.820 -0.025 0.000 2.498 121 A HA 0.210 4.533 4.320 0.006 0.000 0.239 121 A C 0.355 177.895 177.584 -0.073 0.000 1.068 121 A CA 0.136 52.134 52.037 -0.065 0.000 0.766 121 A CB -0.054 18.920 19.000 -0.044 0.000 1.003 121 A HN 0.304 nan 8.150 nan 0.000 0.497 122 T N -0.501 113.981 114.554 -0.120 0.000 2.893 122 T HA 0.483 4.837 4.350 0.006 0.000 0.291 122 T C 0.945 175.580 174.700 -0.109 0.000 1.028 122 T CA -0.707 61.336 62.100 -0.094 0.000 0.995 122 T CB 1.519 70.335 68.868 -0.087 0.000 1.051 122 T HN 0.714 nan 8.240 nan 0.000 0.470 123 R N 0.692 121.157 120.500 -0.059 0.000 2.134 123 R HA -0.141 4.203 4.340 0.006 0.000 0.248 123 R C -0.206 176.073 176.300 -0.036 0.000 1.143 123 R CA 1.998 58.077 56.100 -0.035 0.000 0.957 123 R CB -0.239 30.054 30.300 -0.012 0.000 0.867 123 R HN 0.736 nan 8.270 nan 0.000 0.441 127 L N 2.038 123.332 121.223 0.118 0.000 2.307 127 L HA 0.464 4.807 4.340 0.006 0.000 0.282 127 L C 0.277 177.179 176.870 0.054 0.000 1.051 127 L CA -0.856 54.031 54.840 0.078 0.000 0.804 127 L CB 0.868 42.955 42.059 0.047 0.000 1.197 127 L HN 0.047 nan 8.230 nan 0.000 0.431 128 D N 0.273 120.702 120.400 0.048 0.000 2.398 128 D HA -0.015 4.628 4.640 0.006 0.000 0.264 128 D C 0.487 176.801 176.300 0.022 0.000 1.263 128 D CA -0.460 53.560 54.000 0.035 0.000 1.037 128 D CB 0.519 41.338 40.800 0.032 0.000 1.101 128 D HN 0.389 nan 8.370 nan 0.000 0.551 129 D N -1.090 119.321 120.400 0.017 0.000 2.263 129 D HA -0.121 4.522 4.640 0.006 0.000 0.208 129 D C 1.276 177.583 176.300 0.011 0.000 0.971 129 D CA 0.927 54.934 54.000 0.011 0.000 0.867 129 D CB 0.043 40.848 40.800 0.009 0.000 0.929 129 D HN 0.345 nan 8.370 nan 0.000 0.492 130 Q N -0.595 119.213 119.800 0.013 0.000 2.319 130 Q HA 0.224 4.567 4.340 0.006 0.000 0.202 130 Q C 1.349 177.357 176.000 0.013 0.000 0.896 130 Q CA 0.307 56.116 55.803 0.011 0.000 0.942 130 Q CB 0.707 29.451 28.738 0.010 0.000 1.083 130 Q HN 0.302 nan 8.270 nan 0.000 0.510 131 G N 1.601 110.411 108.800 0.016 0.000 2.136 131 G HA2 -0.212 3.752 3.960 0.006 0.000 0.242 131 G HA3 -0.212 3.752 3.960 0.006 0.000 0.242 131 G C -0.102 174.813 174.900 0.024 0.000 0.989 131 G CA -0.091 45.020 45.100 0.019 0.000 0.682 131 G HN 0.270 nan 8.290 nan 0.000 0.522 132 N N 1.033 119.748 118.700 0.026 0.000 2.399 132 N HA 0.458 5.202 4.740 0.006 0.000 0.295 132 N C -2.854 172.681 175.510 0.041 0.000 1.048 132 N CA -1.422 51.644 53.050 0.027 0.000 0.886 132 N CB 1.801 40.299 38.487 0.019 0.000 1.185 132 N HN -0.028 nan 8.380 nan 0.000 0.487 133 P HA -0.042 nan 4.420 nan 0.000 0.262 133 P C -0.505 176.823 177.300 0.046 0.000 1.182 133 P CA 0.330 63.467 63.100 0.062 0.000 0.761 133 P CB 0.472 32.196 31.700 0.039 0.000 0.795 134 D N 1.987 122.430 120.400 0.071 0.000 2.473 134 D HA 0.070 4.713 4.640 0.006 0.000 0.226 134 D C 1.086 177.391 176.300 0.009 0.000 1.089 134 D CA -0.237 53.793 54.000 0.049 0.000 0.883 134 D CB 0.446 41.294 40.800 0.078 0.000 1.029 134 D HN 0.184 nan 8.370 nan 0.000 0.517 135 S N 3.997 119.681 115.700 -0.027 0.000 2.387 135 S HA -0.260 4.214 4.470 0.006 0.000 0.230 135 S C 1.811 176.373 174.600 -0.064 0.000 1.035 135 S CA 0.794 58.951 58.200 -0.071 0.000 1.014 135 S CB -0.195 62.974 63.200 -0.053 0.000 0.836 135 S HN 0.457 nan 8.310 nan 0.000 0.466 136 K N 2.028 122.416 120.400 -0.020 0.000 2.063 136 K HA -0.138 4.185 4.320 0.006 0.000 0.208 136 K C 1.843 178.450 176.600 0.013 0.000 1.048 136 K CA 1.769 58.055 56.287 -0.002 0.000 0.928 136 K CB -0.421 32.089 32.500 0.017 0.000 0.713 136 K HN 0.536 nan 8.250 nan 0.000 0.442 137 K N 0.574 121.002 120.400 0.047 0.000 2.097 137 K HA -0.045 4.279 4.320 0.006 0.000 0.205 137 K C 2.011 178.650 176.600 0.066 0.000 1.050 137 K CA 1.553 57.921 56.287 0.134 0.000 0.938 137 K CB -0.064 32.602 32.500 0.277 0.000 0.718 137 K HN 0.316 nan 8.250 nan 0.000 0.442 138 S N -0.169 115.384 115.700 -0.246 0.000 2.575 138 S HA 0.146 4.619 4.470 0.006 0.000 0.215 138 S C 1.478 175.891 174.600 -0.310 0.000 0.966 138 S CA 0.081 57.892 58.200 -0.649 0.000 0.911 138 S CB 0.080 62.568 63.200 -1.187 0.000 0.780 138 S HN 0.158 nan 8.310 nan 0.000 0.514 139 L N 0.470 121.598 121.223 -0.159 0.000 2.806 139 L HA 0.225 4.569 4.340 0.006 0.000 0.242 139 L C 1.955 178.788 176.870 -0.062 0.000 1.068 139 L CA 0.901 55.677 54.840 -0.107 0.000 0.923 139 L CB 0.402 42.407 42.059 -0.091 0.000 1.364 139 L HN 0.497 nan 8.230 nan 0.000 0.511 140 T N -4.263 110.273 114.554 -0.031 0.000 3.004 140 T HA 0.158 4.512 4.350 0.006 0.000 0.266 140 T C 0.725 175.437 174.700 0.021 0.000 0.986 140 T CA 0.191 62.289 62.100 -0.004 0.000 0.902 140 T CB 0.235 69.116 68.868 0.021 0.000 1.118 140 T HN 0.139 nan 8.240 nan 0.000 0.522 141 S N 0.447 116.172 115.700 0.042 0.000 2.713 141 S HA 0.388 4.862 4.470 0.006 0.000 0.283 141 S C 0.594 175.231 174.600 0.061 0.000 1.161 141 S CA -0.421 57.841 58.200 0.104 0.000 0.999 141 S CB 0.726 64.016 63.200 0.150 0.000 1.039 141 S HN 0.263 nan 8.310 nan 0.000 0.548 142 H N 0.246 119.349 119.070 0.055 0.000 2.561 142 H HA 0.218 4.777 4.556 0.006 0.000 0.278 142 H C 1.187 176.550 175.328 0.058 0.000 1.014 142 H CA 1.044 57.112 56.048 0.033 0.000 1.211 142 H CB -0.454 29.322 29.762 0.023 0.000 1.365 142 H HN 0.411 nan 8.280 nan 0.000 0.594 143 L N -0.679 120.665 121.223 0.200 0.000 2.418 143 L HA 0.079 4.422 4.340 0.006 0.000 0.218 143 L C 2.262 179.308 176.870 0.292 0.000 1.125 143 L CA 0.487 55.454 54.840 0.210 0.000 0.835 143 L CB -0.131 42.061 42.059 0.223 0.000 0.953 143 L HN 0.287 nan 8.230 nan 0.000 0.454 144 A N -0.808 122.130 122.820 0.196 0.000 2.209 144 A HA 0.020 4.343 4.320 0.006 0.000 0.212 144 A C 1.179 178.804 177.584 0.067 0.000 1.158 144 A CA 0.369 52.468 52.037 0.103 0.000 0.742 144 A CB -0.198 18.788 19.000 -0.022 0.000 0.790 144 A HN 0.290 nan 8.150 nan 0.000 0.472 145 S N -0.150 115.591 115.700 0.069 0.000 2.525 145 S HA 0.539 5.012 4.470 0.006 0.000 0.278 145 S C 0.450 175.088 174.600 0.063 0.000 1.234 145 S CA -0.182 58.041 58.200 0.038 0.000 1.058 145 S CB 1.497 64.703 63.200 0.011 0.000 0.983 145 S HN 0.553 nan 8.310 nan 0.000 0.495 146 G N 1.060 109.887 108.800 0.045 0.000 2.461 146 G HA2 0.494 4.457 3.960 0.006 0.000 0.329 146 G HA3 0.494 4.457 3.960 0.006 0.000 0.329 146 G C -0.535 174.397 174.900 0.053 0.000 1.170 146 G CA -0.663 44.473 45.100 0.061 0.000 0.935 146 G HN 0.565 nan 8.290 nan 0.000 0.492 147 T N 3.125 117.730 114.554 0.086 0.000 2.817 147 T HA 0.259 4.612 4.350 0.006 0.000 0.295 147 T C -2.161 172.517 174.700 -0.037 0.000 0.958 147 T CA -0.234 61.918 62.100 0.086 0.000 1.157 147 T CB 0.922 69.907 68.868 0.195 0.000 0.898 147 T HN 0.195 nan 8.240 nan 0.000 0.536 148 P HA 0.201 nan 4.420 nan 0.000 0.265 148 P C 0.758 177.796 177.300 -0.437 0.000 1.193 148 P CA 0.045 63.068 63.100 -0.128 0.000 0.765 148 P CB 0.507 32.258 31.700 0.084 0.000 0.823 149 G N 1.108 109.625 108.800 -0.472 0.000 3.104 149 G HA2 -0.037 3.927 3.960 0.006 0.000 0.237 149 G HA3 -0.037 3.927 3.960 0.006 0.000 0.237 149 G C 1.153 175.936 174.900 -0.195 0.000 1.035 149 G CA 0.121 44.908 45.100 -0.523 0.000 0.844 149 G HN 0.346 nan 8.290 nan 0.000 0.531 150 T N 1.456 115.823 114.554 -0.312 0.000 2.624 150 T HA -0.189 4.165 4.350 0.006 0.000 0.268 150 T C 2.561 176.674 174.700 -0.978 0.000 1.041 150 T CA 1.793 63.460 62.100 -0.722 0.000 1.159 150 T CB -0.253 68.218 68.868 -0.662 0.000 0.863 150 T HN 0.041 nan 8.240 nan 0.000 0.434 151 V N 1.509 121.001 119.914 -0.705 0.000 2.343 151 V HA -0.187 3.936 4.120 0.006 0.000 0.247 151 V C 2.826 178.853 176.094 -0.111 0.000 1.051 151 V CA 1.756 63.805 62.300 -0.418 0.000 1.036 151 V CB -1.181 30.320 31.823 -0.538 0.000 0.654 151 V HN 0.558 nan 8.190 nan 0.000 0.451 152 A N 0.404 123.236 122.820 0.021 0.000 1.898 152 A HA -0.040 4.284 4.320 0.006 0.000 0.216 152 A C 2.425 179.980 177.584 -0.048 0.000 1.181 152 A CA 1.797 53.858 52.037 0.040 0.000 0.620 152 A CB -1.176 17.821 19.000 -0.004 0.000 0.819 152 A HN 0.517 nan 8.150 nan 0.000 0.442 153 G N -0.966 107.690 108.800 -0.240 0.000 2.418 153 G HA2 -0.156 3.808 3.960 0.006 0.000 0.217 153 G HA3 -0.156 3.808 3.960 0.006 0.000 0.217 153 G C 1.303 176.028 174.900 -0.292 0.000 1.158 153 G CA 1.128 45.982 45.100 -0.410 0.000 0.771 153 G HN 0.370 nan 8.290 nan 0.000 0.545 154 F N 1.643 121.320 119.950 -0.454 0.000 2.186 154 F HA 0.034 4.565 4.527 0.005 0.000 0.299 154 F C 3.004 178.773 175.800 -0.050 0.000 1.090 154 F CA 0.795 58.657 58.000 -0.230 0.000 1.307 154 F CB -0.839 38.061 39.000 -0.168 0.000 1.019 154 F HN 0.105 nan 8.300 nan 0.000 0.489 155 S N 0.276 116.076 115.700 0.168 0.000 2.387 155 S HA -0.101 4.373 4.470 0.006 0.000 0.226 155 S C 2.243 176.893 174.600 0.084 0.000 1.026 155 S CA 0.546 58.821 58.200 0.126 0.000 0.972 155 S CB -0.503 62.767 63.200 0.117 0.000 0.814 155 S HN 0.367 nan 8.310 nan 0.000 0.477 156 L N 1.165 122.432 121.223 0.072 0.000 2.012 156 L HA -0.160 4.184 4.340 0.006 0.000 0.210 156 L C 2.402 179.328 176.870 0.093 0.000 1.073 156 L CA 1.612 56.492 54.840 0.065 0.000 0.748 156 L CB -0.546 41.559 42.059 0.076 0.000 0.891 156 L HN 0.348 nan 8.230 nan 0.000 0.431 157 A N -0.326 122.583 122.820 0.149 0.000 1.873 157 A HA -0.207 4.116 4.320 0.006 0.000 0.215 157 A C 2.139 179.825 177.584 0.169 0.000 1.186 157 A CA 1.648 53.822 52.037 0.227 0.000 0.616 157 A CB -0.846 18.288 19.000 0.223 0.000 0.823 157 A HN 0.465 nan 8.150 nan 0.000 0.442 158 L N 0.153 121.443 121.223 0.111 0.000 2.017 158 L HA -0.184 4.160 4.340 0.006 0.000 0.208 158 L C 1.690 178.583 176.870 0.038 0.000 1.073 158 L CA 2.519 57.401 54.840 0.070 0.000 0.745 158 L CB -0.573 41.522 42.059 0.059 0.000 0.894 158 L HN 0.345 nan 8.230 nan 0.000 0.432 159 D N -0.492 119.921 120.400 0.022 0.000 2.097 159 D HA -0.220 4.424 4.640 0.006 0.000 0.195 159 D C 2.124 178.381 176.300 -0.072 0.000 0.989 159 D CA 1.548 55.538 54.000 -0.016 0.000 0.827 159 D CB -0.059 40.733 40.800 -0.013 0.000 0.966 159 D HN 0.386 nan 8.370 nan 0.000 0.456 160 K N -0.987 119.331 120.400 -0.137 0.000 2.166 160 K HA -0.049 4.275 4.320 0.006 0.000 0.201 160 K C 1.132 177.454 176.600 -0.464 0.000 1.052 160 K CA 0.651 56.723 56.287 -0.358 0.000 0.969 160 K CB 0.184 32.349 32.500 -0.558 0.000 0.761 160 K HN 0.120 nan 8.250 nan 0.000 0.459 161 Y N -0.530 119.779 120.300 0.014 0.000 2.445 161 Y HA 0.323 4.876 4.550 0.005 0.000 0.247 161 Y C 1.075 176.977 175.900 0.003 0.000 1.129 161 Y CA -0.254 57.851 58.100 0.009 0.000 1.251 161 Y CB 0.656 39.124 38.460 0.014 0.000 1.176 161 Y HN 0.019 nan 8.280 nan 0.000 0.522 162 G N 0.136 109.004 108.800 0.112 0.000 2.525 162 G HA2 0.489 4.452 3.960 0.006 0.000 0.287 162 G HA3 0.489 4.452 3.960 0.006 0.000 0.287 162 G C -0.084 174.836 174.900 0.033 0.000 1.350 162 G CA 0.176 45.314 45.100 0.064 0.000 1.039 162 G HN 0.110 nan 8.290 nan 0.000 0.513 166 L N 2.622 123.818 121.223 -0.045 0.000 2.013 166 L HA -0.243 4.100 4.340 0.006 0.000 0.212 166 L C 2.087 178.879 176.870 -0.131 0.000 1.073 166 L CA 3.131 57.924 54.840 -0.078 0.000 0.753 166 L CB -1.113 40.914 42.059 -0.054 0.000 0.890 166 L HN 0.720 nan 8.230 nan 0.000 0.432 167 N N -0.715 117.921 118.700 -0.107 0.000 2.192 167 N HA -0.317 4.426 4.740 0.006 0.000 0.188 167 N C 1.802 177.247 175.510 -0.108 0.000 1.013 167 N CA 1.948 54.925 53.050 -0.122 0.000 0.863 167 N CB -0.491 37.938 38.487 -0.096 0.000 0.990 167 N HN 0.411 nan 8.380 nan 0.000 0.430 168 K N 0.288 120.640 120.400 -0.081 0.000 2.103 168 K HA 0.011 4.334 4.320 0.006 0.000 0.204 168 K C 1.715 178.276 176.600 -0.065 0.000 1.052 168 K CA 1.114 57.366 56.287 -0.058 0.000 0.945 168 K CB -0.023 32.453 32.500 -0.040 0.000 0.722 168 K HN 0.295 nan 8.250 nan 0.000 0.443 169 V N -2.299 117.560 119.914 -0.092 0.000 3.129 169 V HA 0.003 4.126 4.120 0.006 0.000 0.259 169 V C 1.720 177.725 176.094 -0.148 0.000 1.116 169 V CA 0.875 63.118 62.300 -0.094 0.000 1.127 169 V CB 0.119 31.891 31.823 -0.084 0.000 0.742 169 V HN 0.020 nan 8.190 nan 0.000 0.474 170 V N 0.055 119.823 119.914 -0.243 0.000 2.725 170 V HA -0.107 4.016 4.120 0.006 0.000 0.247 170 V C 2.590 178.640 176.094 -0.074 0.000 1.058 170 V CA 1.656 63.758 62.300 -0.329 0.000 1.080 170 V CB -0.127 31.401 31.823 -0.492 0.000 0.713 170 V HN 0.588 nan 8.190 nan 0.000 0.465 171 Q N 0.967 120.748 119.800 -0.032 0.000 2.118 171 Q HA -0.214 4.129 4.340 0.006 0.000 0.211 171 Q C -0.192 175.891 176.000 0.138 0.000 0.998 171 Q CA 2.714 58.569 55.803 0.086 0.000 0.872 171 Q CB -1.503 27.263 28.738 0.047 0.000 0.925 171 Q HN 0.442 nan 8.270 nan 0.000 0.414 172 P HA -0.158 nan 4.420 nan 0.000 0.215 172 P C 0.731 178.077 177.300 0.076 0.000 1.157 172 P CA 2.191 65.327 63.100 0.061 0.000 0.868 172 P CB -0.354 31.364 31.700 0.031 0.000 0.788 173 A N -1.073 121.808 122.820 0.102 0.000 1.902 173 A HA -0.213 4.111 4.320 0.006 0.000 0.217 173 A C 2.111 179.790 177.584 0.158 0.000 1.181 173 A CA 1.407 53.524 52.037 0.132 0.000 0.623 173 A CB -1.869 17.255 19.000 0.207 0.000 0.818 173 A HN 0.146 nan 8.150 nan 0.000 0.443 174 F N 1.036 121.011 119.950 0.041 0.000 2.091 174 F HA -0.204 4.327 4.527 0.006 0.000 0.299 174 F C 2.099 177.929 175.800 0.050 0.000 1.103 174 F CA 2.248 60.273 58.000 0.041 0.000 1.228 174 F CB -0.308 38.698 39.000 0.010 0.000 0.984 174 F HN 0.147 nan 8.300 nan 0.000 0.477 175 K N 0.211 120.517 120.400 -0.157 0.000 2.057 175 K HA -0.145 4.178 4.320 0.006 0.000 0.207 175 K C 2.185 178.701 176.600 -0.140 0.000 1.049 175 K CA 1.721 57.865 56.287 -0.238 0.000 0.931 175 K CB -0.477 31.995 32.500 -0.046 0.000 0.714 175 K HN 0.359 nan 8.250 nan 0.000 0.440 176 L N 0.466 121.673 121.223 -0.026 0.000 2.083 176 L HA -0.204 4.140 4.340 0.006 0.000 0.209 176 L C 2.563 179.503 176.870 0.117 0.000 1.083 176 L CA 1.142 56.025 54.840 0.071 0.000 0.752 176 L CB -0.502 41.586 42.059 0.049 0.000 0.899 176 L HN 0.217 nan 8.230 nan 0.000 0.433 177 A N -0.180 122.660 122.820 0.033 0.000 1.872 177 A HA -0.199 4.124 4.320 0.006 0.000 0.214 177 A C 2.445 179.984 177.584 -0.074 0.000 1.187 177 A CA 1.454 53.513 52.037 0.036 0.000 0.614 177 A CB -0.486 18.548 19.000 0.056 0.000 0.826 177 A HN 0.305 nan 8.150 nan 0.000 0.442 178 R N -0.450 119.896 120.500 -0.257 0.000 2.066 178 R HA -0.129 4.215 4.340 0.006 0.000 0.232 178 R C 0.855 177.056 176.300 -0.165 0.000 1.131 178 R CA 1.828 57.756 56.100 -0.287 0.000 0.955 178 R CB -0.210 29.725 30.300 -0.608 0.000 0.851 178 R HN 0.433 nan 8.270 nan 0.000 0.432 179 D N -0.723 119.594 120.400 -0.140 0.000 2.346 179 D HA 0.143 4.787 4.640 0.006 0.000 0.206 179 D C 0.755 177.037 176.300 -0.031 0.000 1.001 179 D CA 1.029 54.986 54.000 -0.072 0.000 0.871 179 D CB 0.589 41.355 40.800 -0.057 0.000 0.943 179 D HN 0.480 nan 8.370 nan 0.000 0.518 180 G N 1.044 109.845 108.800 0.002 0.000 2.781 180 G HA2 -0.028 3.935 3.960 0.006 0.000 0.683 180 G HA3 -0.028 3.935 3.960 0.006 0.000 0.683 180 G C -0.543 174.429 174.900 0.121 0.000 1.390 180 G CA -0.413 44.689 45.100 0.003 0.000 0.850 180 G HN 0.270 nan 8.290 nan 0.000 0.557 181 F N -1.794 118.155 119.950 -0.002 0.000 2.662 181 F HA 0.805 5.335 4.527 0.006 0.000 0.312 181 F C -0.322 175.487 175.800 0.016 0.000 1.113 181 F CA -2.051 55.954 58.000 0.009 0.000 0.951 181 F CB 1.016 40.030 39.000 0.023 0.000 1.344 181 F HN 0.539 nan 8.300 nan 0.000 0.462 182 I N 3.255 123.918 120.570 0.155 0.000 2.471 182 I HA 0.182 4.356 4.170 0.006 0.000 0.286 182 I C 0.157 176.346 176.117 0.120 0.000 1.079 182 I CA -0.628 60.703 61.300 0.052 0.000 1.398 182 I CB 0.991 39.037 38.000 0.077 0.000 1.403 182 I HN 0.445 nan 8.210 nan 0.000 0.530 183 V N 8.206 128.110 119.914 -0.017 0.000 2.485 183 V HA -0.018 4.106 4.120 0.006 0.000 0.287 183 V C 0.666 176.817 176.094 0.094 0.000 1.022 183 V CA -0.324 62.011 62.300 0.057 0.000 1.067 183 V CB 0.083 31.895 31.823 -0.019 0.000 0.967 183 V HN 0.909 nan 8.190 nan 0.000 0.479 184 N N 3.542 122.329 118.700 0.145 0.000 2.566 184 N HA 0.227 4.970 4.740 0.006 0.000 0.299 184 N C 0.636 176.194 175.510 0.080 0.000 1.277 184 N CA -0.725 52.387 53.050 0.104 0.000 0.965 184 N CB 0.371 38.927 38.487 0.115 0.000 1.142 184 N HN 0.408 nan 8.380 nan 0.000 0.596 185 D N -0.610 119.829 120.400 0.065 0.000 2.097 185 D HA -0.143 4.500 4.640 0.006 0.000 0.195 185 D C 1.687 178.027 176.300 0.067 0.000 0.989 185 D CA 1.904 55.936 54.000 0.053 0.000 0.827 185 D CB -0.368 40.459 40.800 0.044 0.000 0.966 185 D HN 0.662 nan 8.370 nan 0.000 0.456 186 A N 1.221 124.093 122.820 0.087 0.000 1.865 186 A HA -0.180 4.143 4.320 0.006 0.000 0.217 186 A C 2.191 179.844 177.584 0.116 0.000 1.191 186 A CA 1.140 53.242 52.037 0.108 0.000 0.623 186 A CB -0.798 18.281 19.000 0.132 0.000 0.826 186 A HN 0.220 nan 8.150 nan 0.000 0.444 187 L N -0.338 120.964 121.223 0.133 0.000 2.056 187 L HA -0.019 4.324 4.340 0.006 0.000 0.207 187 L C 2.707 179.625 176.870 0.080 0.000 1.078 187 L CA 2.182 57.098 54.840 0.126 0.000 0.749 187 L CB -0.973 41.205 42.059 0.197 0.000 0.901 187 L HN 0.364 nan 8.230 nan 0.000 0.433 188 A N -0.688 122.168 122.820 0.060 0.000 1.883 188 A HA -0.234 4.090 4.320 0.006 0.000 0.217 188 A C 1.995 179.581 177.584 0.004 0.000 1.186 188 A CA 1.988 54.032 52.037 0.011 0.000 0.624 188 A CB -0.909 18.090 19.000 -0.000 0.000 0.822 188 A HN 0.521 nan 8.150 nan 0.000 0.444 189 D N 0.142 120.558 120.400 0.027 0.000 2.117 189 D HA -0.107 4.537 4.640 0.006 0.000 0.197 189 D C 1.375 177.703 176.300 0.045 0.000 0.987 189 D CA 1.339 55.353 54.000 0.024 0.000 0.829 189 D CB -0.376 40.448 40.800 0.040 0.000 0.961 189 D HN 0.392 nan 8.370 nan 0.000 0.460 190 D N 0.028 120.486 120.400 0.097 0.000 2.144 190 D HA -0.047 4.597 4.640 0.006 0.000 0.200 190 D C 2.359 178.742 176.300 0.139 0.000 0.978 190 D CA 0.257 54.366 54.000 0.182 0.000 0.833 190 D CB -0.179 40.710 40.800 0.148 0.000 0.961 190 D HN 0.213 nan 8.370 nan 0.000 0.470 191 L N 0.431 121.699 121.223 0.075 0.000 2.046 191 L HA -0.202 4.142 4.340 0.006 0.000 0.208 191 L C 2.386 179.312 176.870 0.094 0.000 1.077 191 L CA 1.069 55.961 54.840 0.086 0.000 0.747 191 L CB -0.217 41.851 42.059 0.014 0.000 0.896 191 L HN -0.047 nan 8.230 nan 0.000 0.432 192 K N -0.413 119.986 120.400 -0.002 0.000 2.025 192 K HA -0.111 4.213 4.320 0.006 0.000 0.207 192 K C 1.961 178.555 176.600 -0.010 0.000 1.049 192 K CA 1.888 58.163 56.287 -0.021 0.000 0.933 192 K CB -0.343 32.120 32.500 -0.062 0.000 0.714 192 K HN 0.123 nan 8.250 nan 0.000 0.438 193 T N -0.505 113.994 114.554 -0.092 0.000 2.706 193 T HA -0.040 4.313 4.350 0.006 0.000 0.255 193 T C 1.514 175.998 174.700 -0.360 0.000 1.048 193 T CA 1.599 63.518 62.100 -0.301 0.000 1.153 193 T CB -0.398 68.141 68.868 -0.548 0.000 0.865 193 T HN 0.153 nan 8.240 nan 0.000 0.414 194 Y N 0.833 121.153 120.300 0.032 0.000 2.389 194 Y HA 0.308 4.862 4.550 0.006 0.000 0.292 194 Y C 2.747 178.668 175.900 0.035 0.000 1.117 194 Y CA 0.129 58.239 58.100 0.017 0.000 1.195 194 Y CB -0.929 37.523 38.460 -0.014 0.000 1.076 194 Y HN 0.254 nan 8.280 nan 0.000 0.548 195 G N -0.535 108.393 108.800 0.212 0.000 2.422 195 G HA2 -0.244 3.720 3.960 0.006 0.000 0.218 195 G HA3 -0.244 3.720 3.960 0.006 0.000 0.218 195 G C 1.812 176.846 174.900 0.222 0.000 1.146 195 G CA 1.304 46.533 45.100 0.216 0.000 0.769 195 G HN 0.345 nan 8.290 nan 0.000 0.547 196 S N 0.617 116.516 115.700 0.333 0.000 2.440 196 S HA -0.107 4.367 4.470 0.006 0.000 0.238 196 S C 2.032 176.656 174.600 0.041 0.000 1.010 196 S CA 1.361 59.720 58.200 0.265 0.000 0.972 196 S CB -0.171 63.189 63.200 0.266 0.000 0.774 196 S HN 0.642 nan 8.310 nan 0.000 0.501 197 E N 0.221 120.444 120.200 0.038 0.000 2.358 197 E HA -0.026 4.328 4.350 0.006 0.000 0.195 197 E C 1.764 178.352 176.600 -0.019 0.000 1.010 197 E CA 1.167 57.572 56.400 0.007 0.000 0.856 197 E CB 0.160 29.880 29.700 0.033 0.000 0.795 197 E HN 0.615 nan 8.360 nan 0.000 0.504 198 V N -3.700 116.196 119.914 -0.031 0.000 3.193 198 V HA 0.082 4.205 4.120 0.006 0.000 0.237 198 V C 1.843 177.927 176.094 -0.016 0.000 1.447 198 V CA -0.213 62.083 62.300 -0.008 0.000 1.227 198 V CB -0.387 31.451 31.823 0.026 0.000 1.040 198 V HN 0.052 nan 8.190 nan 0.000 0.458 199 L N 1.502 122.658 121.223 -0.112 0.000 2.012 199 L HA 0.006 4.350 4.340 0.006 0.000 0.210 199 L C 0.054 176.727 176.870 -0.329 0.000 1.073 199 L CA 2.451 57.200 54.840 -0.150 0.000 0.748 199 L CB -1.693 40.289 42.059 -0.128 0.000 0.891 199 L HN 0.368 nan 8.230 nan 0.000 0.431 200 P HA -0.087 nan 4.420 nan 0.000 0.237 200 P C 0.388 177.463 177.300 -0.374 0.000 1.178 200 P CA 1.010 63.684 63.100 -0.710 0.000 0.766 200 P CB -0.113 30.982 31.700 -1.008 0.000 0.876 201 N N -0.420 118.089 118.700 -0.319 0.000 2.383 201 N HA -0.012 4.731 4.740 0.006 0.000 0.192 201 N C -0.313 174.792 175.510 -0.676 0.000 1.141 201 N CA 0.437 53.239 53.050 -0.413 0.000 0.851 201 N CB -0.268 37.975 38.487 -0.407 0.000 0.976 201 N HN 0.445 nan 8.380 nan 0.000 0.465 202 H N -0.737 118.278 119.070 -0.092 0.000 2.840 202 H HA 0.219 4.779 4.556 0.006 0.000 0.340 202 H C 0.511 175.819 175.328 -0.033 0.000 1.004 202 H CA -0.561 55.465 56.048 -0.036 0.000 1.288 202 H CB 1.699 31.450 29.762 -0.018 0.000 1.607 202 H HN -0.100 nan 8.280 nan 0.000 0.522 203 E N 2.179 122.415 120.200 0.060 0.000 2.065 203 E HA -0.292 4.062 4.350 0.006 0.000 0.201 203 E C 1.384 178.017 176.600 0.056 0.000 1.016 203 E CA 1.956 58.378 56.400 0.036 0.000 0.818 203 E CB 0.027 29.744 29.700 0.029 0.000 0.749 203 E HN 0.786 nan 8.360 nan 0.000 0.453 204 N N 0.029 118.776 118.700 0.077 0.000 2.166 204 N HA -0.118 4.626 4.740 0.006 0.000 0.186 204 N C 1.880 177.437 175.510 0.078 0.000 1.019 204 N CA 1.198 54.286 53.050 0.063 0.000 0.856 204 N CB -0.120 38.401 38.487 0.058 0.000 0.993 204 N HN -0.098 nan 8.380 nan 0.000 0.426 205 S N 1.032 116.809 115.700 0.128 0.000 2.368 205 S HA -0.103 4.370 4.470 0.006 0.000 0.224 205 S C 1.815 176.548 174.600 0.221 0.000 1.029 205 S CA 0.788 59.116 58.200 0.213 0.000 0.988 205 S CB -0.227 63.097 63.200 0.206 0.000 0.838 205 S HN 0.372 nan 8.310 nan 0.000 0.462 206 K N 1.522 121.984 120.400 0.103 0.000 2.097 206 K HA -0.013 4.311 4.320 0.006 0.000 0.206 206 K C 2.122 178.808 176.600 0.144 0.000 1.049 206 K CA 1.077 57.408 56.287 0.074 0.000 0.933 206 K CB -0.324 32.135 32.500 -0.067 0.000 0.717 206 K HN 0.302 nan 8.250 nan 0.000 0.442 207 A N 0.666 123.530 122.820 0.073 0.000 2.070 207 A HA -0.107 4.217 4.320 0.006 0.000 0.220 207 A C 1.869 179.444 177.584 -0.015 0.000 1.159 207 A CA 1.267 53.327 52.037 0.038 0.000 0.656 207 A CB -0.373 18.635 19.000 0.014 0.000 0.800 207 A HN 0.345 nan 8.150 nan 0.000 0.453 208 I N -3.107 117.415 120.570 -0.081 0.000 2.729 208 I HA 0.036 4.210 4.170 0.006 0.000 0.256 208 I C 1.442 177.330 176.117 -0.381 0.000 1.115 208 I CA 0.661 61.757 61.300 -0.340 0.000 1.446 208 I CB -0.019 37.581 38.000 -0.666 0.000 1.176 208 I HN 0.252 nan 8.210 nan 0.000 0.446 209 F N -0.666 119.397 119.950 0.187 0.000 2.749 209 F HA 0.141 4.671 4.527 0.006 0.000 0.300 209 F C 0.862 176.876 175.800 0.358 0.000 1.103 209 F CA -0.144 58.005 58.000 0.249 0.000 1.342 209 F CB -0.002 39.183 39.000 0.308 0.000 1.098 209 F HN 0.008 nan 8.300 nan 0.000 0.586 210 W N 1.434 122.806 121.300 0.120 0.000 2.578 210 W HA 0.492 5.155 4.660 0.006 0.000 0.346 210 W C -0.378 176.155 176.519 0.024 0.000 1.075 210 W CA -0.997 56.391 57.345 0.073 0.000 1.233 210 W CB 1.736 31.236 29.460 0.068 0.000 1.358 210 W HN -0.396 nan 8.180 nan 0.000 0.574 211 K N 2.415 122.830 120.400 0.025 0.000 2.553 211 K HA 0.108 4.432 4.320 0.006 0.000 0.250 211 K C -0.564 176.029 176.600 -0.012 0.000 0.953 211 K CA -0.277 56.014 56.287 0.007 0.000 0.800 211 K CB 1.270 33.743 32.500 -0.046 0.000 1.243 211 K HN 0.645 nan 8.250 nan 0.000 0.435 212 E N 2.236 122.454 120.200 0.029 0.000 2.360 212 E HA -0.263 4.090 4.350 0.006 0.000 0.238 212 E C 0.492 177.119 176.600 0.045 0.000 1.186 212 E CA 0.841 57.255 56.400 0.024 0.000 0.719 212 E CB -1.473 28.222 29.700 -0.008 0.000 1.236 212 E HN 1.140 nan 8.360 nan 0.000 0.386 213 G N -0.881 107.994 108.800 0.126 0.000 2.189 213 G HA2 -0.346 3.618 3.960 0.006 0.000 0.267 213 G HA3 -0.346 3.618 3.960 0.006 0.000 0.267 213 G C 0.088 175.116 174.900 0.213 0.000 0.975 213 G CA 0.945 46.169 45.100 0.207 0.000 0.644 213 G HN 0.312 nan 8.290 nan 0.000 0.537 214 E N 0.110 120.260 120.200 -0.083 0.000 2.392 214 E HA 0.485 4.839 4.350 0.006 0.000 0.269 214 E C -2.694 173.184 176.600 -1.202 0.000 0.924 214 E CA -1.825 54.310 56.400 -0.441 0.000 0.784 214 E CB 2.381 31.935 29.700 -0.244 0.000 1.292 214 E HN 0.134 nan 8.360 nan 0.000 0.447 215 P HA 0.146 nan 4.420 nan 0.000 0.272 215 P C 0.123 177.033 177.300 -0.650 0.000 1.223 215 P CA -0.232 61.900 63.100 -1.613 0.000 0.784 215 P CB 0.729 31.634 31.700 -1.324 0.000 0.923 216 L N 2.189 123.186 121.223 -0.376 0.000 2.525 216 L HA 0.033 4.377 4.340 0.006 0.000 0.278 216 L C 1.344 178.116 176.870 -0.164 0.000 1.218 216 L CA 0.462 55.188 54.840 -0.190 0.000 0.878 216 L CB -0.224 41.785 42.059 -0.084 0.000 1.127 216 L HN 0.271 nan 8.230 nan 0.000 0.492 217 K N 2.965 123.288 120.400 -0.127 0.000 2.139 217 K HA 0.306 4.629 4.320 0.006 0.000 0.243 217 K C -0.442 176.125 176.600 -0.056 0.000 0.983 217 K CA -1.014 55.217 56.287 -0.093 0.000 0.890 217 K CB 0.972 33.419 32.500 -0.088 0.000 1.090 217 K HN 0.351 nan 8.250 nan 0.000 0.445 218 K N 0.183 120.562 120.400 -0.034 0.000 2.489 218 K HA 0.027 4.351 4.320 0.006 0.000 0.278 218 K C 0.692 177.283 176.600 -0.017 0.000 1.000 218 K CA 1.450 57.730 56.287 -0.010 0.000 1.012 218 K CB -0.143 32.357 32.500 0.001 0.000 0.903 218 K HN 0.766 nan 8.250 nan 0.000 0.485 219 G N 3.167 111.961 108.800 -0.009 0.000 2.258 219 G HA2 -0.207 3.756 3.960 0.006 0.000 0.233 219 G HA3 -0.207 3.756 3.960 0.006 0.000 0.233 219 G C -0.148 174.732 174.900 -0.034 0.000 1.006 219 G CA 0.130 45.221 45.100 -0.014 0.000 0.620 219 G HN 0.712 nan 8.290 nan 0.000 0.511 220 D N 1.115 121.484 120.400 -0.052 0.000 2.360 220 D HA 0.509 5.152 4.640 0.006 0.000 0.242 220 D C 0.350 176.584 176.300 -0.109 0.000 1.184 220 D CA 0.740 54.694 54.000 -0.076 0.000 0.930 220 D CB 0.840 41.588 40.800 -0.087 0.000 1.161 220 D HN 0.108 nan 8.370 nan 0.000 0.447 221 T N 1.322 115.799 114.554 -0.127 0.000 2.771 221 T HA 0.362 4.715 4.350 0.006 0.000 0.281 221 T C -0.301 174.249 174.700 -0.249 0.000 0.982 221 T CA -0.590 61.400 62.100 -0.184 0.000 0.978 221 T CB 0.832 69.626 68.868 -0.123 0.000 0.930 221 T HN 0.087 nan 8.240 nan 0.000 0.447 222 L N 5.874 126.831 121.223 -0.443 0.000 2.262 222 L HA 0.647 4.991 4.340 0.006 0.000 0.288 222 L C -0.949 175.708 176.870 -0.355 0.000 1.035 222 L CA -0.375 54.208 54.840 -0.428 0.000 0.820 222 L CB 0.680 42.399 42.059 -0.568 0.000 1.204 222 L HN 0.398 nan 8.230 nan 0.000 0.424 223 V N 5.476 125.267 119.914 -0.204 0.000 2.459 223 V HA 0.460 4.584 4.120 0.006 0.000 0.295 223 V C -0.221 175.804 176.094 -0.115 0.000 1.029 223 V CA -0.467 61.757 62.300 -0.127 0.000 0.874 223 V CB 1.639 33.402 31.823 -0.100 0.000 0.985 223 V HN 0.759 nan 8.190 nan 0.000 0.438 224 Q N 3.010 122.773 119.800 -0.063 0.000 2.907 224 Q HA 0.445 4.789 4.340 0.006 0.000 0.262 224 Q C 0.998 176.984 176.000 -0.022 0.000 0.997 224 Q CA -0.230 55.538 55.803 -0.058 0.000 0.797 224 Q CB 1.489 30.225 28.738 -0.004 0.000 1.228 224 Q HN 0.924 nan 8.270 nan 0.000 0.466 225 A N 1.694 124.493 122.820 -0.034 0.000 1.892 225 A HA -0.270 4.054 4.320 0.006 0.000 0.218 225 A C 1.653 179.254 177.584 0.028 0.000 1.188 225 A CA 1.849 53.881 52.037 -0.008 0.000 0.631 225 A CB -0.169 18.823 19.000 -0.013 0.000 0.822 225 A HN 0.487 nan 8.150 nan 0.000 0.447 226 N N -0.394 118.316 118.700 0.017 0.000 2.120 226 N HA -0.120 4.623 4.740 0.006 0.000 0.188 226 N C 1.536 177.088 175.510 0.070 0.000 1.024 226 N CA 1.425 54.498 53.050 0.037 0.000 0.852 226 N CB -0.589 37.909 38.487 0.019 0.000 1.003 226 N HN 0.413 nan 8.380 nan 0.000 0.424 227 L N 0.970 122.238 121.223 0.074 0.000 2.131 227 L HA 0.030 4.374 4.340 0.006 0.000 0.210 227 L C 1.985 178.953 176.870 0.164 0.000 1.092 227 L CA 1.299 56.211 54.840 0.120 0.000 0.759 227 L CB -0.846 41.290 42.059 0.127 0.000 0.903 227 L HN 0.127 nan 8.230 nan 0.000 0.435 228 A N -0.587 122.322 122.820 0.148 0.000 1.933 228 A HA -0.240 4.083 4.320 0.006 0.000 0.218 228 A C 2.334 180.137 177.584 0.366 0.000 1.175 228 A CA 1.837 54.020 52.037 0.243 0.000 0.628 228 A CB -0.555 18.475 19.000 0.050 0.000 0.814 228 A HN 0.417 nan 8.150 nan 0.000 0.444 229 K N 0.459 120.992 120.400 0.220 0.000 2.026 229 K HA -0.053 4.271 4.320 0.006 0.000 0.208 229 K C 2.142 178.817 176.600 0.126 0.000 1.048 229 K CA 2.050 58.435 56.287 0.165 0.000 0.929 229 K CB -0.589 31.972 32.500 0.101 0.000 0.713 229 K HN 0.338 nan 8.250 nan 0.000 0.439 230 S N 0.674 116.451 115.700 0.128 0.000 2.359 230 S HA -0.092 4.382 4.470 0.006 0.000 0.224 230 S C 1.825 176.512 174.600 0.144 0.000 1.035 230 S CA 1.474 59.748 58.200 0.123 0.000 1.018 230 S CB -0.356 62.926 63.200 0.138 0.000 0.876 230 S HN 0.261 nan 8.310 nan 0.000 0.448 231 L N 1.060 122.397 121.223 0.190 0.000 2.046 231 L HA -0.044 4.299 4.340 0.006 0.000 0.208 231 L C 1.674 178.558 176.870 0.022 0.000 1.077 231 L CA 0.874 55.821 54.840 0.178 0.000 0.747 231 L CB -0.417 41.817 42.059 0.291 0.000 0.896 231 L HN 0.393 nan 8.230 nan 0.000 0.432 235 A N 0.784 123.548 122.820 -0.093 0.000 1.969 235 A HA -0.185 4.138 4.320 0.006 0.000 0.218 235 A C 2.006 179.528 177.584 -0.103 0.000 1.169 235 A CA 2.290 54.244 52.037 -0.137 0.000 0.635 235 A CB -0.352 18.524 19.000 -0.206 0.000 0.810 235 A HN 0.572 nan 8.150 nan 0.000 0.445 236 E N -0.559 119.587 120.200 -0.091 0.000 2.102 236 E HA -0.070 4.284 4.350 0.006 0.000 0.190 236 E C 0.959 177.540 176.600 -0.032 0.000 0.971 236 E CA 0.801 57.159 56.400 -0.069 0.000 0.821 236 E CB 0.027 29.681 29.700 -0.076 0.000 0.777 236 E HN 0.549 nan 8.360 nan 0.000 0.460 237 N N 0.012 118.705 118.700 -0.012 0.000 2.205 237 N HA 0.138 4.882 4.740 0.006 0.000 0.201 237 N C 0.374 175.904 175.510 0.033 0.000 1.128 237 N CA 0.799 53.856 53.050 0.012 0.000 0.867 237 N CB 1.447 39.947 38.487 0.021 0.000 0.996 237 N HN 0.249 nan 8.380 nan 0.000 0.503 238 G N 1.998 110.817 108.800 0.033 0.000 2.760 238 G HA2 -0.197 3.767 3.960 0.006 0.000 0.246 238 G HA3 -0.197 3.767 3.960 0.006 0.000 0.246 238 G C -1.920 173.049 174.900 0.115 0.000 1.359 238 G CA -0.276 44.860 45.100 0.060 0.000 0.861 238 G HN 0.012 nan 8.290 nan 0.000 0.541 239 P HA -0.058 nan 4.420 nan 0.000 0.221 239 P C 0.924 178.421 177.300 0.328 0.000 1.145 239 P CA 1.792 65.045 63.100 0.254 0.000 0.795 239 P CB -0.045 31.806 31.700 0.252 0.000 0.775 240 D N 0.165 120.702 120.400 0.230 0.000 2.265 240 D HA -0.169 4.474 4.640 0.006 0.000 0.208 240 D C 1.940 178.349 176.300 0.182 0.000 0.977 240 D CA 0.999 55.130 54.000 0.218 0.000 0.871 240 D CB -0.403 40.477 40.800 0.133 0.000 0.925 240 D HN 0.244 nan 8.370 nan 0.000 0.485 241 E N 0.020 120.310 120.200 0.150 0.000 2.077 241 E HA -0.173 4.181 4.350 0.006 0.000 0.193 241 E C 1.799 178.446 176.600 0.077 0.000 0.989 241 E CA 0.812 57.271 56.400 0.098 0.000 0.800 241 E CB -0.494 29.260 29.700 0.089 0.000 0.746 241 E HN 0.335 nan 8.360 nan 0.000 0.452 242 F N -0.877 119.038 119.950 -0.058 0.000 2.163 242 F HA -0.096 4.435 4.527 0.006 0.000 0.297 242 F C 1.443 177.025 175.800 -0.362 0.000 1.094 242 F CA 1.317 59.164 58.000 -0.255 0.000 1.290 242 F CB -0.118 38.621 39.000 -0.434 0.000 1.017 242 F HN 0.061 nan 8.300 nan 0.000 0.483 243 Y N -0.304 120.154 120.300 0.264 0.000 2.517 243 Y HA 0.144 4.698 4.550 0.006 0.000 0.281 243 Y C 1.651 177.594 175.900 0.071 0.000 1.125 243 Y CA 0.703 58.908 58.100 0.175 0.000 1.283 243 Y CB -0.009 38.595 38.460 0.239 0.000 1.042 243 Y HN -0.018 nan 8.280 nan 0.000 0.547 244 K N -1.619 118.876 120.400 0.158 0.000 2.562 244 K HA 0.242 4.566 4.320 0.006 0.000 0.218 244 K C 1.129 177.754 176.600 0.042 0.000 1.374 244 K CA 0.296 56.641 56.287 0.096 0.000 0.996 244 K CB 0.926 33.493 32.500 0.113 0.000 1.127 244 K HN 0.159 nan 8.250 nan 0.000 0.603 245 G N 0.389 109.205 108.800 0.027 0.000 2.582 245 G HA2 0.020 3.984 3.960 0.006 0.000 0.232 245 G HA3 0.020 3.984 3.960 0.006 0.000 0.232 245 G C 0.826 175.708 174.900 -0.031 0.000 1.458 245 G CA -0.075 45.029 45.100 0.006 0.000 1.062 245 G HN -0.090 nan 8.290 nan 0.000 0.566 246 T N 0.388 114.926 114.554 -0.026 0.000 2.803 246 T HA -0.107 4.247 4.350 0.006 0.000 0.269 246 T C 2.379 177.033 174.700 -0.077 0.000 1.052 246 T CA 1.137 63.214 62.100 -0.038 0.000 1.136 246 T CB -0.237 68.620 68.868 -0.018 0.000 0.864 246 T HN 0.306 nan 8.240 nan 0.000 0.467 247 I N 1.192 121.694 120.570 -0.112 0.000 2.252 247 I HA -0.125 4.049 4.170 0.006 0.000 0.245 247 I C 2.929 178.850 176.117 -0.327 0.000 1.102 247 I CA 0.948 62.120 61.300 -0.213 0.000 1.385 247 I CB -0.495 37.348 38.000 -0.262 0.000 1.064 247 I HN 0.182 nan 8.210 nan 0.000 0.414 248 A N 0.826 123.458 122.820 -0.314 0.000 1.902 248 A HA -0.231 4.093 4.320 0.006 0.000 0.217 248 A C 2.183 179.667 177.584 -0.165 0.000 1.181 248 A CA 1.755 53.621 52.037 -0.284 0.000 0.623 248 A CB -0.582 18.325 19.000 -0.154 0.000 0.818 248 A HN 0.470 nan 8.150 nan 0.000 0.443 249 E N -0.365 119.768 120.200 -0.112 0.000 2.077 249 E HA -0.245 4.109 4.350 0.006 0.000 0.193 249 E C 2.257 178.813 176.600 -0.073 0.000 0.989 249 E CA 1.441 57.799 56.400 -0.070 0.000 0.800 249 E CB -0.251 29.421 29.700 -0.047 0.000 0.746 249 E HN 0.743 nan 8.360 nan 0.000 0.452 250 Q N 0.313 120.059 119.800 -0.091 0.000 2.124 250 Q HA -0.127 4.217 4.340 0.006 0.000 0.202 250 Q C 2.242 178.194 176.000 -0.081 0.000 0.977 250 Q CA 0.995 56.753 55.803 -0.075 0.000 0.850 250 Q CB -0.027 28.667 28.738 -0.074 0.000 0.901 250 Q HN 0.361 nan 8.270 nan 0.000 0.429 251 I N 0.233 120.723 120.570 -0.132 0.000 2.233 251 I HA -0.216 3.958 4.170 0.006 0.000 0.243 251 I C 2.412 178.491 176.117 -0.062 0.000 1.093 251 I CA 0.799 62.028 61.300 -0.117 0.000 1.380 251 I CB -0.403 37.471 38.000 -0.210 0.000 1.067 251 I HN 0.140 nan 8.210 nan 0.000 0.413 252 A N 0.362 123.142 122.820 -0.066 0.000 1.908 252 A HA -0.270 4.054 4.320 0.006 0.000 0.218 252 A C 2.255 179.824 177.584 -0.024 0.000 1.181 252 A CA 1.694 53.711 52.037 -0.034 0.000 0.627 252 A CB -0.654 18.328 19.000 -0.031 0.000 0.818 252 A HN 0.479 nan 8.150 nan 0.000 0.445 253 Q N -0.379 119.403 119.800 -0.029 0.000 2.050 253 Q HA -0.121 4.223 4.340 0.006 0.000 0.202 253 Q C 1.290 177.279 176.000 -0.020 0.000 0.980 253 Q CA 1.068 56.857 55.803 -0.023 0.000 0.840 253 Q CB -0.184 28.540 28.738 -0.022 0.000 0.898 253 Q HN 0.760 nan 8.270 nan 0.000 0.424 257 K N 0.578 120.934 120.400 -0.073 0.000 2.418 257 K HA 0.219 4.542 4.320 0.006 0.000 0.195 257 K C 0.654 177.171 176.600 -0.138 0.000 1.035 257 K CA 0.646 56.884 56.287 -0.081 0.000 1.003 257 K CB 0.349 32.813 32.500 -0.059 0.000 0.793 257 K HN 0.093 nan 8.250 nan 0.000 0.494 258 N N -0.007 118.550 118.700 -0.239 0.000 2.377 258 N HA 0.067 4.810 4.740 0.006 0.000 0.259 258 N C -0.039 175.276 175.510 -0.325 0.000 1.332 258 N CA 0.392 53.201 53.050 -0.402 0.000 0.877 258 N CB 1.779 39.693 38.487 -0.954 0.000 1.299 258 N HN 0.248 nan 8.380 nan 0.000 0.501 259 G N 0.501 109.209 108.800 -0.153 0.000 2.160 259 G HA2 -0.211 3.752 3.960 0.006 0.000 0.244 259 G HA3 -0.211 3.752 3.960 0.006 0.000 0.244 259 G C 0.422 175.317 174.900 -0.009 0.000 1.022 259 G CA 0.115 45.177 45.100 -0.062 0.000 0.741 259 G HN 0.524 nan 8.290 nan 0.000 0.508 260 G N -1.627 107.167 108.800 -0.010 0.000 2.511 260 G HA2 0.668 4.631 3.960 0.006 0.000 0.316 260 G HA3 0.668 4.631 3.960 0.006 0.000 0.316 260 G C 0.925 175.845 174.900 0.034 0.000 1.210 260 G CA -0.547 44.593 45.100 0.067 0.000 0.969 260 G HN 0.471 nan 8.290 nan 0.000 0.492 261 L N -0.385 120.864 121.223 0.044 0.000 2.609 261 L HA 0.323 4.666 4.340 0.006 0.000 0.230 261 L C 0.773 177.663 176.870 0.033 0.000 1.064 261 L CA -0.070 54.786 54.840 0.027 0.000 0.873 261 L CB 0.042 42.112 42.059 0.018 0.000 1.139 261 L HN 0.314 nan 8.230 nan 0.000 0.490 262 I N 1.971 122.566 120.570 0.042 0.000 2.742 262 I HA -0.048 4.125 4.170 0.006 0.000 0.287 262 I C 0.777 176.911 176.117 0.029 0.000 1.186 262 I CA 0.454 61.780 61.300 0.043 0.000 1.417 262 I CB 0.284 38.308 38.000 0.039 0.000 1.377 262 I HN 0.236 nan 8.210 nan 0.000 0.556 263 T N 2.240 116.815 114.554 0.036 0.000 2.949 263 T HA 0.370 4.724 4.350 0.006 0.000 0.287 263 T C 0.837 175.558 174.700 0.034 0.000 1.034 263 T CA -1.026 61.090 62.100 0.027 0.000 1.018 263 T CB 1.899 70.784 68.868 0.029 0.000 1.135 263 T HN 0.488 nan 8.240 nan 0.000 0.532 264 K N 0.284 120.698 120.400 0.025 0.000 2.147 264 K HA -0.106 4.218 4.320 0.006 0.000 0.205 264 K C 2.094 178.731 176.600 0.062 0.000 1.049 264 K CA 1.487 57.794 56.287 0.033 0.000 0.936 264 K CB -0.058 32.453 32.500 0.020 0.000 0.722 264 K HN 0.683 nan 8.250 nan 0.000 0.446 265 E N 0.973 121.207 120.200 0.057 0.000 2.077 265 E HA -0.177 4.176 4.350 0.006 0.000 0.193 265 E C 1.588 178.244 176.600 0.094 0.000 0.989 265 E CA 0.994 57.434 56.400 0.067 0.000 0.800 265 E CB -0.028 29.703 29.700 0.052 0.000 0.746 265 E HN 0.267 nan 8.360 nan 0.000 0.452 266 D N 1.001 121.461 120.400 0.100 0.000 2.092 266 D HA -0.148 4.496 4.640 0.006 0.000 0.193 266 D C 2.147 178.571 176.300 0.206 0.000 0.994 266 D CA 0.934 55.016 54.000 0.136 0.000 0.828 266 D CB -0.245 40.627 40.800 0.120 0.000 0.963 266 D HN 0.130 nan 8.370 nan 0.000 0.450 267 L N 0.641 121.987 121.223 0.205 0.000 2.083 267 L HA -0.133 4.210 4.340 0.006 0.000 0.209 267 L C 2.509 179.604 176.870 0.375 0.000 1.083 267 L CA 1.145 56.188 54.840 0.337 0.000 0.752 267 L CB -0.357 41.818 42.059 0.194 0.000 0.899 267 L HN -0.034 nan 8.230 nan 0.000 0.433 268 A N -0.284 122.669 122.820 0.222 0.000 2.015 268 A HA -0.033 4.291 4.320 0.006 0.000 0.219 268 A C 2.348 180.006 177.584 0.123 0.000 1.163 268 A CA 1.499 53.638 52.037 0.170 0.000 0.646 268 A CB -0.484 18.582 19.000 0.111 0.000 0.806 268 A HN 0.388 nan 8.150 nan 0.000 0.448 269 A N -2.135 120.762 122.820 0.128 0.000 2.178 269 A HA 0.300 4.624 4.320 0.006 0.000 0.211 269 A C 0.762 178.378 177.584 0.053 0.000 1.157 269 A CA -0.254 51.829 52.037 0.077 0.000 0.780 269 A CB -0.424 18.622 19.000 0.076 0.000 0.828 269 A HN 0.502 nan 8.150 nan 0.000 0.476 270 Y N 2.084 122.393 120.300 0.014 0.000 2.578 270 Y HA 0.312 4.866 4.550 0.006 0.000 0.339 270 Y C 0.459 176.267 175.900 -0.155 0.000 1.231 270 Y CA 0.524 58.600 58.100 -0.040 0.000 1.461 270 Y CB 0.518 38.977 38.460 -0.003 0.000 1.323 270 Y HN 0.357 nan 8.280 nan 0.000 0.590 271 K N 4.203 123.946 120.400 -1.095 0.000 2.550 271 K HA 0.789 5.113 4.320 0.006 0.000 0.252 271 K C -1.875 174.335 176.600 -0.650 0.000 0.943 271 K CA -0.918 55.004 56.287 -0.608 0.000 0.806 271 K CB 1.308 33.619 32.500 -0.314 0.000 1.289 271 K HN 0.663 nan 8.250 nan 0.000 0.435 272 A N 2.222 124.929 122.820 -0.189 0.000 2.322 272 A HA 0.599 4.923 4.320 0.006 0.000 0.269 272 A C -0.501 177.083 177.584 -0.001 0.000 1.094 272 A CA -0.601 51.458 52.037 0.037 0.000 0.807 272 A CB 0.826 19.923 19.000 0.161 0.000 1.047 272 A HN 0.459 nan 8.150 nan 0.000 0.487 273 V N 1.792 121.746 119.914 0.066 0.000 2.577 273 V HA 0.298 4.421 4.120 0.006 0.000 0.303 273 V C -0.107 176.046 176.094 0.098 0.000 1.042 273 V CA -0.603 61.728 62.300 0.051 0.000 0.872 273 V CB 1.525 33.361 31.823 0.021 0.000 0.998 273 V HN 1.045 nan 8.190 nan 0.000 0.423 274 E N 5.081 125.333 120.200 0.086 0.000 2.259 274 E HA 0.479 4.832 4.350 0.006 0.000 0.281 274 E C -0.340 176.296 176.600 0.060 0.000 1.037 274 E CA -0.341 56.121 56.400 0.103 0.000 0.854 274 E CB 0.744 30.515 29.700 0.118 0.000 1.051 274 E HN 0.588 nan 8.360 nan 0.000 0.409 275 R N 2.367 122.894 120.500 0.045 0.000 2.888 275 R HA 0.371 4.715 4.340 0.006 0.000 0.266 275 R C -0.760 175.522 176.300 -0.030 0.000 1.020 275 R CA -0.957 55.139 56.100 -0.006 0.000 0.963 275 R CB 1.918 32.200 30.300 -0.030 0.000 1.197 275 R HN 0.443 nan 8.270 nan 0.000 0.481 276 T N 3.596 118.107 114.554 -0.072 0.000 2.851 276 T HA 0.182 4.536 4.350 0.006 0.000 0.298 276 T C -2.227 172.402 174.700 -0.118 0.000 0.977 276 T CA -1.037 61.013 62.100 -0.085 0.000 1.126 276 T CB 0.835 69.630 68.868 -0.121 0.000 0.916 276 T HN 0.227 nan 8.240 nan 0.000 0.529 277 P HA 0.198 nan 4.420 nan 0.000 0.272 277 P C -0.282 176.959 177.300 -0.097 0.000 1.230 277 P CA -0.543 62.533 63.100 -0.040 0.000 0.788 277 P CB 0.463 32.219 31.700 0.094 0.000 0.949 278 I N 1.413 121.906 120.570 -0.130 0.000 2.440 278 I HA 0.305 4.479 4.170 0.006 0.000 0.294 278 I C 0.728 176.769 176.117 -0.127 0.000 0.995 278 I CA 0.405 61.602 61.300 -0.171 0.000 1.306 278 I CB 0.841 38.737 38.000 -0.174 0.000 1.407 278 I HN 0.482 nan 8.210 nan 0.000 0.501 279 S N 3.897 119.502 115.700 -0.159 0.000 2.596 279 S HA 0.948 5.421 4.470 0.006 0.000 0.270 279 S C -0.599 173.882 174.600 -0.199 0.000 1.155 279 S CA -0.574 57.447 58.200 -0.299 0.000 0.827 279 S CB 2.380 65.171 63.200 -0.681 0.000 1.130 279 S HN 0.898 nan 8.310 nan 0.000 0.467 280 G N -0.186 108.481 108.800 -0.222 0.000 2.721 280 G HA2 0.603 4.566 3.960 0.006 0.000 0.296 280 G HA3 0.603 4.566 3.960 0.006 0.000 0.296 280 G C -2.305 172.553 174.900 -0.069 0.000 1.383 280 G CA -0.483 44.560 45.100 -0.095 0.000 0.788 280 G HN 0.761 nan 8.290 nan 0.000 0.500 281 D N -0.901 119.510 120.400 0.018 0.000 2.629 281 D HA 0.444 5.087 4.640 0.006 0.000 0.250 281 D C -1.852 174.548 176.300 0.167 0.000 1.126 281 D CA -0.431 53.612 54.000 0.071 0.000 0.852 281 D CB 2.204 43.028 40.800 0.041 0.000 1.335 281 D HN 0.226 nan 8.370 nan 0.000 0.518 282 Y N 4.491 124.831 120.300 0.066 0.000 2.426 282 Y HA 0.285 4.838 4.550 0.005 0.000 0.325 282 Y C 0.347 176.340 175.900 0.154 0.000 0.989 282 Y CA -0.638 57.507 58.100 0.075 0.000 1.284 282 Y CB 0.494 38.977 38.460 0.038 0.000 1.104 282 Y HN 0.546 nan 8.280 nan 0.000 0.481 283 R N 3.937 124.319 120.500 -0.197 0.000 3.516 283 R HA -0.248 4.095 4.340 0.006 0.000 0.271 283 R C 1.018 177.353 176.300 0.058 0.000 1.098 283 R CA 1.077 57.093 56.100 -0.139 0.000 0.732 283 R CB -1.883 28.240 30.300 -0.294 0.000 1.152 283 R HN 1.335 nan 8.270 nan 0.000 0.455 284 G N -1.902 106.929 108.800 0.051 0.000 2.194 284 G HA2 -0.353 3.610 3.960 0.006 0.000 0.236 284 G HA3 -0.353 3.610 3.960 0.006 0.000 0.236 284 G C -0.051 174.821 174.900 -0.047 0.000 0.987 284 G CA 0.254 45.344 45.100 -0.017 0.000 0.635 284 G HN 0.377 nan 8.290 nan 0.000 0.520 285 Y N 0.722 121.047 120.300 0.041 0.000 2.334 285 Y HA 0.651 5.205 4.550 0.007 0.000 0.328 285 Y C 0.607 176.550 175.900 0.072 0.000 1.130 285 Y CA -0.696 57.449 58.100 0.075 0.000 1.163 285 Y CB 1.378 39.906 38.460 0.114 0.000 1.207 285 Y HN 0.099 nan 8.280 nan 0.000 0.471 286 Q N 1.752 121.673 119.800 0.202 0.000 2.271 286 Q HA 0.530 4.873 4.340 0.006 0.000 0.258 286 Q C -1.211 174.831 176.000 0.069 0.000 0.936 286 Q CA -0.588 55.262 55.803 0.078 0.000 0.909 286 Q CB 1.810 30.598 28.738 0.083 0.000 1.253 286 Q HN 0.416 nan 8.270 nan 0.000 0.440 287 V N 3.639 123.498 119.914 -0.092 0.000 2.417 287 V HA 0.435 4.558 4.120 0.006 0.000 0.291 287 V C -1.070 174.874 176.094 -0.250 0.000 1.024 287 V CA -0.768 61.497 62.300 -0.059 0.000 0.861 287 V CB 0.527 32.327 31.823 -0.039 0.000 0.985 287 V HN 0.654 nan 8.190 nan 0.000 0.436 288 Y N 2.581 122.882 120.300 0.002 0.000 2.341 288 Y HA 0.707 5.259 4.550 0.004 0.000 0.338 288 Y C 0.456 176.331 175.900 -0.041 0.000 0.965 288 Y CA -0.092 57.994 58.100 -0.023 0.000 1.108 288 Y CB 2.304 40.752 38.460 -0.021 0.000 1.180 288 Y HN 0.651 nan 8.280 nan 0.000 0.458 292 P HA 0.082 nan 4.420 nan 0.000 0.266 292 P C -1.634 175.621 177.300 -0.075 0.000 1.193 292 P CA -0.551 62.489 63.100 -0.100 0.000 0.770 292 P CB -0.144 31.539 31.700 -0.029 0.000 0.836 293 P HA -0.104 nan 4.420 nan 0.000 0.234 293 P C 0.248 177.575 177.300 0.044 0.000 1.162 293 P CA 1.038 64.191 63.100 0.088 0.000 0.759 293 P CB 0.274 32.102 31.700 0.214 0.000 0.813 294 S N -0.027 115.555 115.700 -0.197 0.000 2.578 294 S HA 0.341 4.815 4.470 0.006 0.000 0.283 294 S C 1.314 175.829 174.600 -0.141 0.000 1.195 294 S CA -0.207 57.850 58.200 -0.239 0.000 1.050 294 S CB 0.951 63.743 63.200 -0.681 0.000 1.012 294 S HN 0.104 nan 8.310 nan 0.000 0.511 295 S N 3.044 118.713 115.700 -0.051 0.000 2.502 295 S HA 0.199 4.673 4.470 0.006 0.000 0.215 295 S C 1.908 176.475 174.600 -0.056 0.000 1.009 295 S CA 0.333 58.521 58.200 -0.021 0.000 0.908 295 S CB -0.640 62.645 63.200 0.142 0.000 0.801 295 S HN 0.871 nan 8.310 nan 0.000 0.505 296 G N 2.449 111.216 108.800 -0.056 0.000 2.586 296 G HA2 -0.096 3.868 3.960 0.006 0.000 0.218 296 G HA3 -0.096 3.868 3.960 0.006 0.000 0.218 296 G C 1.462 176.305 174.900 -0.095 0.000 1.216 296 G CA 0.957 46.024 45.100 -0.055 0.000 0.786 296 G HN 0.645 nan 8.290 nan 0.000 0.583 297 G N 0.998 109.715 108.800 -0.140 0.000 2.553 297 G HA2 -0.266 3.698 3.960 0.006 0.000 0.218 297 G HA3 -0.266 3.698 3.960 0.006 0.000 0.218 297 G C 1.821 176.636 174.900 -0.142 0.000 1.195 297 G CA 1.082 46.101 45.100 -0.134 0.000 0.779 297 G HN 0.465 nan 8.290 nan 0.000 0.577 298 I N 0.130 120.577 120.570 -0.204 0.000 2.118 298 I HA -0.232 3.942 4.170 0.006 0.000 0.241 298 I C 2.585 178.553 176.117 -0.249 0.000 1.070 298 I CA 1.397 62.551 61.300 -0.244 0.000 1.327 298 I CB -0.401 37.383 38.000 -0.361 0.000 1.034 298 I HN 0.212 nan 8.210 nan 0.000 0.405 299 H N 0.238 119.269 119.070 -0.065 0.000 2.462 299 H HA 0.030 4.590 4.556 0.007 0.000 0.292 299 H C 2.366 177.630 175.328 -0.108 0.000 1.049 299 H CA 1.084 57.071 56.048 -0.103 0.000 1.334 299 H CB -0.084 29.555 29.762 -0.205 0.000 1.404 299 H HN 0.393 nan 8.280 nan 0.000 0.544 300 I N -0.040 120.519 120.570 -0.019 0.000 2.202 300 I HA -0.204 3.970 4.170 0.006 0.000 0.242 300 I C 2.392 178.467 176.117 -0.070 0.000 1.091 300 I CA 0.654 61.922 61.300 -0.054 0.000 1.368 300 I CB -0.139 37.822 38.000 -0.065 0.000 1.058 300 I HN -0.003 nan 8.210 nan 0.000 0.410 301 V N 0.685 120.562 119.914 -0.062 0.000 2.343 301 V HA -0.327 3.796 4.120 0.006 0.000 0.247 301 V C 2.491 178.573 176.094 -0.020 0.000 1.051 301 V CA 2.146 64.416 62.300 -0.049 0.000 1.036 301 V CB -0.735 31.063 31.823 -0.042 0.000 0.654 301 V HN 0.535 nan 8.190 nan 0.000 0.451 302 Q N -0.103 119.697 119.800 0.001 0.000 2.061 302 Q HA -0.220 4.123 4.340 0.006 0.000 0.204 302 Q C 2.241 178.244 176.000 0.004 0.000 0.984 302 Q CA 2.309 58.127 55.803 0.026 0.000 0.846 302 Q CB -0.224 28.571 28.738 0.095 0.000 0.902 302 Q HN 0.637 nan 8.270 nan 0.000 0.421 303 I N 0.665 121.234 120.570 -0.002 0.000 2.226 303 I HA -0.306 3.867 4.170 0.006 0.000 0.245 303 I C 2.339 178.437 176.117 -0.031 0.000 1.100 303 I CA 0.900 62.191 61.300 -0.015 0.000 1.374 303 I CB -0.253 37.730 38.000 -0.030 0.000 1.057 303 I HN 0.291 nan 8.210 nan 0.000 0.413 304 L N 0.470 121.635 121.223 -0.096 0.000 2.042 304 L HA -0.244 4.100 4.340 0.006 0.000 0.210 304 L C 2.331 179.257 176.870 0.092 0.000 1.076 304 L CA 1.255 55.984 54.840 -0.186 0.000 0.749 304 L CB -0.768 41.075 42.059 -0.360 0.000 0.893 304 L HN 0.334 nan 8.230 nan 0.000 0.432 305 N N 0.316 119.059 118.700 0.073 0.000 2.104 305 N HA -0.167 4.576 4.740 0.006 0.000 0.190 305 N C 1.843 177.406 175.510 0.087 0.000 1.024 305 N CA 1.413 54.518 53.050 0.091 0.000 0.853 305 N CB -0.229 38.274 38.487 0.026 0.000 1.008 305 N HN 0.343 nan 8.380 nan 0.000 0.424 306 I N 0.826 121.435 120.570 0.066 0.000 2.163 306 I HA -0.218 3.956 4.170 0.006 0.000 0.240 306 I C 1.975 178.255 176.117 0.271 0.000 1.081 306 I CA 0.827 62.188 61.300 0.102 0.000 1.353 306 I CB -0.301 37.736 38.000 0.062 0.000 1.054 306 I HN 0.047 nan 8.210 nan 0.000 0.407 307 L N 0.419 121.805 121.223 0.272 0.000 2.191 307 L HA -0.212 4.132 4.340 0.006 0.000 0.212 307 L C 2.484 179.632 176.870 0.464 0.000 1.103 307 L CA 1.190 56.268 54.840 0.396 0.000 0.769 307 L CB -0.702 41.507 42.059 0.250 0.000 0.908 307 L HN 0.352 nan 8.230 nan 0.000 0.438 308 E N 0.675 121.111 120.200 0.395 0.000 2.209 308 E HA -0.217 4.136 4.350 0.006 0.000 0.196 308 E C 1.550 178.189 176.600 0.065 0.000 0.993 308 E CA 0.893 57.410 56.400 0.195 0.000 0.819 308 E CB 0.119 29.897 29.700 0.129 0.000 0.745 308 E HN 0.516 nan 8.360 nan 0.000 0.477 309 N N -0.371 118.348 118.700 0.032 0.000 2.515 309 N HA -0.025 4.719 4.740 0.006 0.000 0.185 309 N C -0.566 174.704 175.510 -0.400 0.000 1.109 309 N CA 0.606 53.519 53.050 -0.228 0.000 0.903 309 N CB 0.224 38.478 38.487 -0.389 0.000 0.969 309 N HN 0.045 nan 8.380 nan 0.000 0.450 310 F N 0.074 120.065 119.950 0.068 0.000 2.538 310 F HA 0.289 4.820 4.527 0.006 0.000 0.325 310 F C 0.819 176.660 175.800 0.068 0.000 1.066 310 F CA -1.223 56.841 58.000 0.108 0.000 0.946 310 F CB 1.193 40.305 39.000 0.187 0.000 1.199 310 F HN -0.253 nan 8.300 nan 0.000 0.473 314 K N 0.540 120.875 120.400 -0.109 0.000 2.020 314 K HA -0.166 4.157 4.320 0.006 0.000 0.212 314 K C 1.820 178.331 176.600 -0.149 0.000 1.050 314 K CA 2.171 58.341 56.287 -0.195 0.000 0.929 314 K CB -0.237 32.034 32.500 -0.382 0.000 0.714 314 K HN 0.145 nan 8.250 nan 0.000 0.443 315 Y N -0.293 120.031 120.300 0.039 0.000 2.200 315 Y HA 0.033 4.587 4.550 0.006 0.000 0.290 315 Y C 1.482 177.396 175.900 0.024 0.000 1.137 315 Y CA 1.071 59.185 58.100 0.023 0.000 1.163 315 Y CB -0.737 37.726 38.460 0.006 0.000 0.988 315 Y HN 0.403 nan 8.280 nan 0.000 0.518 316 G N -0.271 108.639 108.800 0.183 0.000 2.733 316 G HA2 -0.268 3.696 3.960 0.006 0.000 0.686 316 G HA3 -0.268 3.696 3.960 0.006 0.000 0.686 316 G C -0.584 174.405 174.900 0.148 0.000 1.373 316 G CA -0.591 44.600 45.100 0.153 0.000 0.838 316 G HN 0.278 nan 8.290 nan 0.000 0.588 317 F N 1.737 121.714 119.950 0.045 0.000 2.563 317 F HA 0.410 4.940 4.527 0.006 0.000 0.363 317 F C 1.728 177.542 175.800 0.023 0.000 1.123 317 F CA 1.909 59.925 58.000 0.027 0.000 1.307 317 F CB 0.827 39.836 39.000 0.016 0.000 1.115 317 F HN 2.212 nan 8.300 nan 0.000 0.592 318 G N 2.877 111.207 108.800 -0.784 0.000 2.189 318 G HA2 -0.298 3.665 3.960 0.006 0.000 0.267 318 G HA3 -0.298 3.665 3.960 0.006 0.000 0.267 318 G C 0.163 174.958 174.900 -0.176 0.000 0.975 318 G CA 0.423 45.275 45.100 -0.414 0.000 0.644 318 G HN 1.241 nan 8.290 nan 0.000 0.537 319 S N -0.183 115.439 115.700 -0.129 0.000 2.565 319 S HA 0.732 5.205 4.470 0.006 0.000 0.274 319 S C 1.654 176.182 174.600 -0.119 0.000 1.309 319 S CA 0.464 58.625 58.200 -0.065 0.000 1.043 319 S CB 1.880 65.090 63.200 0.018 0.000 0.939 319 S HN 1.660 nan 8.310 nan 0.000 0.504 320 A N 2.545 125.304 122.820 -0.101 0.000 1.917 320 A HA -0.153 4.170 4.320 0.006 0.000 0.219 320 A C 1.812 179.286 177.584 -0.184 0.000 1.182 320 A CA 1.888 53.850 52.037 -0.125 0.000 0.633 320 A CB -0.925 18.020 19.000 -0.091 0.000 0.819 320 A HN 0.894 nan 8.150 nan 0.000 0.448 321 D N 0.261 120.520 120.400 -0.235 0.000 2.084 321 D HA 0.080 4.724 4.640 0.006 0.000 0.196 321 D C 1.535 177.546 176.300 -0.481 0.000 0.985 321 D CA 1.181 54.919 54.000 -0.437 0.000 0.826 321 D CB -0.796 39.565 40.800 -0.732 0.000 0.978 321 D HN 0.480 nan 8.370 nan 0.000 0.456 328 E N 1.065 121.230 120.200 -0.059 0.000 2.047 328 E HA -0.072 4.282 4.350 0.006 0.000 0.191 328 E C 2.285 178.946 176.600 0.101 0.000 0.987 328 E CA 1.517 57.910 56.400 -0.011 0.000 0.799 328 E CB -0.609 29.110 29.700 0.031 0.000 0.752 328 E HN 0.691 nan 8.360 nan 0.000 0.449 329 A N 1.584 124.463 122.820 0.098 0.000 1.892 329 A HA -0.275 4.049 4.320 0.006 0.000 0.218 329 A C 2.095 179.765 177.584 0.143 0.000 1.188 329 A CA 2.040 54.169 52.037 0.153 0.000 0.631 329 A CB -0.658 18.369 19.000 0.046 0.000 0.822 329 A HN 0.266 nan 8.150 nan 0.000 0.447 330 E N -0.335 119.911 120.200 0.078 0.000 2.085 330 E HA -0.213 4.141 4.350 0.006 0.000 0.194 330 E C 2.082 178.772 176.600 0.150 0.000 0.994 330 E CA 1.493 57.963 56.400 0.117 0.000 0.801 330 E CB -0.152 29.631 29.700 0.139 0.000 0.743 330 E HN 0.624 nan 8.360 nan 0.000 0.453 331 K N 0.015 120.427 120.400 0.020 0.000 2.020 331 K HA -0.208 4.116 4.320 0.006 0.000 0.212 331 K C 2.033 178.574 176.600 -0.097 0.000 1.050 331 K CA 1.725 57.952 56.287 -0.100 0.000 0.929 331 K CB -0.314 31.998 32.500 -0.314 0.000 0.714 331 K HN 0.185 nan 8.250 nan 0.000 0.443 332 Y N 0.478 120.795 120.300 0.028 0.000 2.274 332 Y HA -0.198 4.356 4.550 0.006 0.000 0.290 332 Y C 2.430 178.344 175.900 0.023 0.000 1.145 332 Y CA 1.120 59.235 58.100 0.026 0.000 1.203 332 Y CB -0.525 37.928 38.460 -0.012 0.000 0.984 332 Y HN 0.122 nan 8.280 nan 0.000 0.533 333 A N -0.892 121.995 122.820 0.112 0.000 1.872 333 A HA -0.174 4.150 4.320 0.006 0.000 0.214 333 A C 1.812 179.180 177.584 -0.361 0.000 1.187 333 A CA 1.360 53.347 52.037 -0.084 0.000 0.614 333 A CB -1.164 17.740 19.000 -0.161 0.000 0.826 333 A HN 0.487 nan 8.150 nan 0.000 0.442 334 Y N 0.017 120.192 120.300 -0.208 0.000 2.352 334 Y HA -0.018 4.536 4.550 0.007 0.000 0.292 334 Y C 2.814 178.636 175.900 -0.131 0.000 1.136 334 Y CA 0.649 58.616 58.100 -0.220 0.000 1.227 334 Y CB -0.362 38.011 38.460 -0.144 0.000 0.991 334 Y HN 0.344 nan 8.280 nan 0.000 0.545 335 A N 0.121 122.982 122.820 0.068 0.000 1.877 335 A HA -0.188 4.135 4.320 0.006 0.000 0.216 335 A C 1.930 179.552 177.584 0.065 0.000 1.186 335 A CA 2.045 54.117 52.037 0.058 0.000 0.620 335 A CB -0.658 18.386 19.000 0.074 0.000 0.822 335 A HN 0.327 nan 8.150 nan 0.000 0.443 336 D N -0.840 119.639 120.400 0.132 0.000 2.144 336 D HA -0.142 4.502 4.640 0.006 0.000 0.199 336 D C 2.042 178.467 176.300 0.208 0.000 0.984 336 D CA 1.161 55.320 54.000 0.264 0.000 0.834 336 D CB -0.368 40.717 40.800 0.475 0.000 0.955 336 D HN 0.520 nan 8.370 nan 0.000 0.465 337 R N 1.012 121.539 120.500 0.044 0.000 2.083 337 R HA -0.159 4.184 4.340 0.006 0.000 0.237 337 R C 2.235 178.593 176.300 0.096 0.000 1.137 337 R CA 1.936 58.106 56.100 0.117 0.000 0.951 337 R CB -0.157 30.052 30.300 -0.151 0.000 0.851 337 R HN 0.197 nan 8.270 nan 0.000 0.434 338 S N -0.613 115.108 115.700 0.035 0.000 2.442 338 S HA -0.163 4.310 4.470 0.006 0.000 0.236 338 S C 1.693 176.264 174.600 -0.047 0.000 1.007 338 S CA 1.490 59.696 58.200 0.009 0.000 0.965 338 S CB 0.047 63.247 63.200 -0.001 0.000 0.773 338 S HN 0.495 nan 8.310 nan 0.000 0.504 339 E N 0.341 120.460 120.200 -0.135 0.000 2.152 339 E HA 0.168 4.522 4.350 0.006 0.000 0.195 339 E C 0.965 177.378 176.600 -0.313 0.000 0.934 339 E CA 0.487 56.685 56.400 -0.337 0.000 0.869 339 E CB -0.254 29.026 29.700 -0.700 0.000 0.842 339 E HN 0.636 nan 8.360 nan 0.000 0.472 340 Y N 0.136 120.493 120.300 0.095 0.000 2.457 340 Y HA 0.318 4.872 4.550 0.007 0.000 0.263 340 Y C 0.170 176.128 175.900 0.096 0.000 1.164 340 Y CA -0.219 57.934 58.100 0.089 0.000 1.274 340 Y CB 0.474 38.985 38.460 0.086 0.000 1.097 340 Y HN 0.002 nan 8.280 nan 0.000 0.523 341 L N 0.419 121.770 121.223 0.214 0.000 2.307 341 L HA 0.724 5.067 4.340 0.006 0.000 0.282 341 L C 0.490 177.433 176.870 0.122 0.000 1.051 341 L CA 0.048 54.989 54.840 0.167 0.000 0.804 341 L CB 0.971 43.136 42.059 0.177 0.000 1.197 341 L HN 0.297 nan 8.230 nan 0.000 0.431 342 G N 1.899 110.767 108.800 0.113 0.000 2.488 342 G HA2 0.114 4.077 3.960 0.006 0.000 0.301 342 G HA3 0.114 4.077 3.960 0.006 0.000 0.301 342 G C -1.527 173.439 174.900 0.110 0.000 1.339 342 G CA -0.587 44.572 45.100 0.099 0.000 0.803 342 G HN 0.409 nan 8.290 nan 0.000 0.482 343 D N 1.154 121.623 120.400 0.116 0.000 2.389 343 D HA 0.160 4.803 4.640 0.006 0.000 0.263 343 D C -0.530 175.900 176.300 0.216 0.000 1.255 343 D CA -1.575 52.526 54.000 0.168 0.000 0.914 343 D CB 1.616 42.527 40.800 0.184 0.000 1.116 343 D HN 0.049 nan 8.370 nan 0.000 0.502 344 P HA -0.141 nan 4.420 nan 0.000 0.221 344 P C 0.378 177.750 177.300 0.119 0.000 1.145 344 P CA 0.781 63.956 63.100 0.124 0.000 0.795 344 P CB 0.451 32.190 31.700 0.066 0.000 0.775 345 D N -1.593 118.897 120.400 0.151 0.000 2.347 345 D HA 0.004 4.648 4.640 0.006 0.000 0.215 345 D C 1.228 177.433 176.300 -0.159 0.000 0.976 345 D CA 0.779 54.782 54.000 0.005 0.000 0.884 345 D CB -0.260 40.531 40.800 -0.016 0.000 0.915 345 D HN 0.277 nan 8.370 nan 0.000 0.526 346 F N -0.544 119.430 119.950 0.039 0.000 2.711 346 F HA 0.189 4.719 4.527 0.006 0.000 0.296 346 F C 0.648 176.475 175.800 0.046 0.000 1.096 346 F CA -0.196 57.828 58.000 0.040 0.000 1.280 346 F CB 0.898 39.923 39.000 0.042 0.000 1.060 346 F HN -0.301 nan 8.300 nan 0.000 0.608 347 V N 0.427 120.481 119.914 0.233 0.000 2.962 347 V HA 0.419 4.543 4.120 0.006 0.000 0.313 347 V C -1.022 175.154 176.094 0.136 0.000 1.099 347 V CA -1.014 61.383 62.300 0.162 0.000 0.971 347 V CB 2.197 34.115 31.823 0.158 0.000 1.028 347 V HN 0.009 nan 8.190 nan 0.000 0.430 348 K N 3.891 124.362 120.400 0.118 0.000 2.262 348 K HA 0.590 4.913 4.320 0.006 0.000 0.282 348 K C -1.168 175.513 176.600 0.135 0.000 1.066 348 K CA -0.408 55.949 56.287 0.116 0.000 0.901 348 K CB 1.276 33.826 32.500 0.082 0.000 1.089 348 K HN 0.577 nan 8.250 nan 0.000 0.476 349 V N 7.303 127.321 119.914 0.173 0.000 2.407 349 V HA 0.218 4.341 4.120 0.006 0.000 0.278 349 V C -1.724 174.461 176.094 0.152 0.000 1.037 349 V CA -1.597 60.815 62.300 0.187 0.000 0.900 349 V CB 1.261 33.209 31.823 0.209 0.000 0.983 349 V HN 0.810 nan 8.190 nan 0.000 0.459 350 P HA 0.010 nan 4.420 nan 0.000 0.225 350 P C 1.100 178.294 177.300 -0.176 0.000 1.768 350 P CA -0.202 62.788 63.100 -0.184 0.000 0.943 350 P CB -0.180 31.323 31.700 -0.328 0.000 1.936 351 W N 1.389 122.638 121.300 -0.085 0.000 2.374 351 W HA -0.170 4.491 4.660 0.002 0.000 0.288 351 W C 0.759 177.232 176.519 -0.078 0.000 1.218 351 W CA 0.544 57.838 57.345 -0.085 0.000 1.245 351 W CB -1.512 27.905 29.460 -0.072 0.000 1.126 351 W HN 0.099 nan 8.180 nan 0.000 0.545 352 Q N 1.598 120.858 119.800 -0.899 0.000 2.050 352 Q HA -0.068 4.276 4.340 0.006 0.000 0.202 352 Q C 2.826 178.634 176.000 -0.321 0.000 0.980 352 Q CA 2.850 58.205 55.803 -0.747 0.000 0.840 352 Q CB -0.986 27.178 28.738 -0.957 0.000 0.898 352 Q HN 0.324 nan 8.270 nan 0.000 0.424 353 A N 0.541 123.170 122.820 -0.318 0.000 1.898 353 A HA -0.125 4.199 4.320 0.006 0.000 0.216 353 A C 2.071 179.531 177.584 -0.207 0.000 1.181 353 A CA 1.124 53.015 52.037 -0.244 0.000 0.620 353 A CB -0.729 18.082 19.000 -0.314 0.000 0.819 353 A HN 0.329 nan 8.150 nan 0.000 0.442 354 L N -0.047 121.086 121.223 -0.150 0.000 2.131 354 L HA -0.120 4.224 4.340 0.006 0.000 0.210 354 L C 2.308 179.250 176.870 0.120 0.000 1.092 354 L CA 1.652 56.517 54.840 0.040 0.000 0.759 354 L CB -0.533 41.550 42.059 0.040 0.000 0.903 354 L HN 0.634 nan 8.230 nan 0.000 0.435 355 T N -4.442 110.147 114.554 0.058 0.000 3.145 355 T HA 0.058 4.411 4.350 0.006 0.000 0.255 355 T C 0.670 175.390 174.700 0.033 0.000 1.039 355 T CA -0.462 61.676 62.100 0.063 0.000 0.928 355 T CB -0.420 68.509 68.868 0.102 0.000 1.029 355 T HN 0.103 nan 8.240 nan 0.000 0.554 356 N N 1.901 120.607 118.700 0.009 0.000 2.470 356 N HA 0.128 4.872 4.740 0.006 0.000 0.268 356 N C 0.804 176.292 175.510 -0.036 0.000 1.136 356 N CA -0.091 52.946 53.050 -0.021 0.000 0.961 356 N CB 1.123 39.580 38.487 -0.051 0.000 1.067 356 N HN 0.279 nan 8.380 nan 0.000 0.468 357 K N 2.645 123.031 120.400 -0.024 0.000 2.211 357 K HA -0.091 4.232 4.320 0.006 0.000 0.203 357 K C 1.608 178.168 176.600 -0.066 0.000 1.050 357 K CA 1.215 57.481 56.287 -0.034 0.000 0.945 357 K CB 0.060 32.554 32.500 -0.009 0.000 0.732 357 K HN 0.633 nan 8.250 nan 0.000 0.451 358 A N 0.756 123.543 122.820 -0.055 0.000 1.898 358 A HA -0.191 4.132 4.320 0.006 0.000 0.216 358 A C 2.022 179.470 177.584 -0.227 0.000 1.181 358 A CA 1.110 53.130 52.037 -0.028 0.000 0.620 358 A CB -0.687 18.414 19.000 0.168 0.000 0.819 358 A HN 0.384 nan 8.150 nan 0.000 0.442 359 Y N 0.974 120.790 120.300 -0.807 0.000 2.181 359 Y HA -0.119 4.435 4.550 0.005 0.000 0.288 359 Y C 2.594 178.229 175.900 -0.442 0.000 1.146 359 Y CA 1.045 58.485 58.100 -1.100 0.000 1.164 359 Y CB -0.778 37.020 38.460 -1.104 0.000 0.982 359 Y HN 0.297 nan 8.280 nan 0.000 0.515 360 A N 0.198 122.781 122.820 -0.394 0.000 1.933 360 A HA -0.209 4.115 4.320 0.006 0.000 0.218 360 A C 2.211 179.638 177.584 -0.261 0.000 1.175 360 A CA 1.987 53.814 52.037 -0.350 0.000 0.628 360 A CB -0.699 18.206 19.000 -0.159 0.000 0.814 360 A HN 0.399 nan 8.150 nan 0.000 0.444 361 K N 1.087 121.376 120.400 -0.186 0.000 2.097 361 K HA -0.128 4.196 4.320 0.006 0.000 0.206 361 K C 2.191 178.709 176.600 -0.137 0.000 1.049 361 K CA 2.124 58.331 56.287 -0.133 0.000 0.933 361 K CB -0.511 31.940 32.500 -0.083 0.000 0.717 361 K HN 0.549 nan 8.250 nan 0.000 0.442 362 S N -0.119 115.493 115.700 -0.147 0.000 2.402 362 S HA -0.091 4.383 4.470 0.006 0.000 0.229 362 S C 2.073 176.551 174.600 -0.204 0.000 1.021 362 S CA 1.176 59.317 58.200 -0.099 0.000 0.974 362 S CB -0.544 62.672 63.200 0.026 0.000 0.800 362 S HN 0.346 nan 8.310 nan 0.000 0.484 363 I N 2.071 122.421 120.570 -0.366 0.000 2.353 363 I HA -0.049 4.125 4.170 0.006 0.000 0.248 363 I C 3.068 178.990 176.117 -0.324 0.000 1.119 363 I CA 0.958 61.938 61.300 -0.534 0.000 1.417 363 I CB -0.635 36.961 38.000 -0.673 0.000 1.078 363 I HN 0.422 nan 8.210 nan 0.000 0.421 364 A N 0.487 123.216 122.820 -0.152 0.000 1.933 364 A HA -0.229 4.095 4.320 0.006 0.000 0.218 364 A C 1.896 179.507 177.584 0.046 0.000 1.175 364 A CA 1.866 53.932 52.037 0.048 0.000 0.628 364 A CB -0.518 18.470 19.000 -0.020 0.000 0.814 364 A HN 0.353 nan 8.150 nan 0.000 0.444 365 D N -0.405 119.966 120.400 -0.049 0.000 2.264 365 D HA -0.105 4.538 4.640 0.006 0.000 0.208 365 D C 1.842 178.148 176.300 0.010 0.000 0.966 365 D CA 0.984 54.970 54.000 -0.022 0.000 0.864 365 D CB -0.233 40.545 40.800 -0.037 0.000 0.933 365 D HN 0.648 nan 8.370 nan 0.000 0.499 366 Q N -0.071 119.715 119.800 -0.023 0.000 2.432 366 Q HA 0.120 4.463 4.340 0.006 0.000 0.205 366 Q C 0.607 176.666 176.000 0.098 0.000 0.945 366 Q CA 0.136 55.948 55.803 0.015 0.000 0.924 366 Q CB 0.728 29.428 28.738 -0.064 0.000 1.016 366 Q HN 0.291 nan 8.270 nan 0.000 0.503 367 I N 2.198 122.843 120.570 0.126 0.000 2.436 367 I HA 0.014 4.188 4.170 0.006 0.000 0.289 367 I C -0.153 176.042 176.117 0.130 0.000 1.083 367 I CA -0.304 61.091 61.300 0.158 0.000 1.372 367 I CB 0.424 38.535 38.000 0.186 0.000 1.408 367 I HN -0.080 nan 8.210 nan 0.000 0.516 368 D N 6.956 127.402 120.400 0.078 0.000 2.317 368 D HA 0.131 4.775 4.640 0.006 0.000 0.234 368 D C 0.815 177.119 176.300 0.006 0.000 1.112 368 D CA -0.269 53.761 54.000 0.050 0.000 0.840 368 D CB 1.330 42.152 40.800 0.038 0.000 1.078 368 D HN 0.532 nan 8.370 nan 0.000 0.486 369 I N 3.352 123.925 120.570 0.004 0.000 2.850 369 I HA -0.215 3.958 4.170 0.006 0.000 0.266 369 I C 0.188 176.264 176.117 -0.068 0.000 1.257 369 I CA 0.947 62.208 61.300 -0.065 0.000 1.465 369 I CB 0.174 38.144 38.000 -0.049 0.000 1.091 369 I HN 0.232 nan 8.210 nan 0.000 0.467 370 N N 0.468 119.149 118.700 -0.032 0.000 2.171 370 N HA 0.167 4.910 4.740 0.006 0.000 0.212 370 N C -0.562 174.932 175.510 -0.026 0.000 1.184 370 N CA -0.044 52.987 53.050 -0.031 0.000 0.888 370 N CB 0.641 39.120 38.487 -0.013 0.000 1.038 370 N HN 0.141 nan 8.380 nan 0.000 0.517 371 K N 0.627 121.014 120.400 -0.022 0.000 2.588 371 K HA 0.611 4.935 4.320 0.006 0.000 0.250 371 K C -1.580 175.009 176.600 -0.018 0.000 0.972 371 K CA -0.608 55.668 56.287 -0.018 0.000 0.821 371 K CB 1.500 33.997 32.500 -0.005 0.000 1.249 371 K HN -0.023 nan 8.250 nan 0.000 0.442 372 A N 3.804 126.606 122.820 -0.031 0.000 2.363 372 A HA 0.276 4.599 4.320 0.006 0.000 0.270 372 A C -0.533 177.032 177.584 -0.031 0.000 1.121 372 A CA -0.359 51.655 52.037 -0.038 0.000 0.800 372 A CB 0.527 19.494 19.000 -0.056 0.000 1.052 372 A HN 0.725 nan 8.150 nan 0.000 0.493 373 K N 3.340 123.720 120.400 -0.034 0.000 2.248 373 K HA 0.384 4.707 4.320 0.006 0.000 0.281 373 K C -2.663 173.892 176.600 -0.075 0.000 1.054 373 K CA -1.779 54.487 56.287 -0.035 0.000 0.903 373 K CB 0.520 33.017 32.500 -0.005 0.000 1.077 373 K HN 0.350 nan 8.250 nan 0.000 0.474 374 P HA -0.013 nan 4.420 nan 0.000 0.266 374 P C -0.129 177.120 177.300 -0.085 0.000 1.195 374 P CA 0.109 63.170 63.100 -0.065 0.000 0.768 374 P CB 0.808 32.483 31.700 -0.043 0.000 0.838 375 S N 1.000 116.643 115.700 -0.095 0.000 2.465 375 S HA -0.149 4.324 4.470 0.006 0.000 0.241 375 S C 1.793 176.351 174.600 -0.070 0.000 1.000 375 S CA 1.581 59.719 58.200 -0.104 0.000 0.964 375 S CB -0.715 62.427 63.200 -0.096 0.000 0.763 375 S HN 0.672 nan 8.310 nan 0.000 0.512 376 S N 1.813 117.482 115.700 -0.051 0.000 2.428 376 S HA -0.021 4.453 4.470 0.006 0.000 0.230 376 S C 1.273 175.862 174.600 -0.019 0.000 1.014 376 S CA 0.541 58.722 58.200 -0.031 0.000 0.957 376 S CB -0.297 62.888 63.200 -0.025 0.000 0.784 376 S HN 0.598 nan 8.310 nan 0.000 0.499 377 E N 0.431 120.618 120.200 -0.022 0.000 2.479 377 E HA 0.333 4.687 4.350 0.006 0.000 0.193 377 E C -0.336 176.272 176.600 0.013 0.000 1.049 377 E CA -0.039 56.362 56.400 0.001 0.000 0.870 377 E CB 0.195 29.900 29.700 0.008 0.000 0.944 377 E HN 0.573 nan 8.360 nan 0.000 0.492 378 I N 1.965 122.522 120.570 -0.022 0.000 2.378 378 I HA 0.321 4.495 4.170 0.006 0.000 0.291 378 I C 0.007 176.135 176.117 0.019 0.000 0.992 378 I CA -0.777 60.512 61.300 -0.018 0.000 1.154 378 I CB 1.033 38.916 38.000 -0.195 0.000 1.315 378 I HN -0.144 nan 8.210 nan 0.000 0.448 379 R N 5.047 125.597 120.500 0.084 0.000 2.888 379 R HA 0.551 4.895 4.340 0.006 0.000 0.264 379 R C -2.682 173.700 176.300 0.137 0.000 1.045 379 R CA -2.479 53.669 56.100 0.080 0.000 0.962 379 R CB 0.611 30.953 30.300 0.070 0.000 1.210 379 R HN 0.207 nan 8.270 nan 0.000 0.479 380 P HA 0.032 nan 4.420 nan 0.000 0.261 380 P C 0.133 177.600 177.300 0.279 0.000 1.183 380 P CA 0.413 63.613 63.100 0.166 0.000 0.761 380 P CB 0.309 31.986 31.700 -0.038 0.000 0.785 381 G N 3.293 112.334 108.800 0.402 0.000 2.664 381 G HA2 0.105 4.069 3.960 0.006 0.000 0.242 381 G HA3 0.105 4.069 3.960 0.006 0.000 0.242 381 G C -0.328 174.744 174.900 0.286 0.000 1.225 381 G CA -0.538 44.796 45.100 0.390 0.000 0.849 381 G HN 0.294 nan 8.290 nan 0.000 0.581 382 K N 1.435 121.961 120.400 0.210 0.000 2.267 382 K HA 0.212 4.536 4.320 0.006 0.000 0.282 382 K C 0.938 177.545 176.600 0.011 0.000 1.078 382 K CA -0.280 56.074 56.287 0.112 0.000 0.903 382 K CB 1.397 33.955 32.500 0.095 0.000 1.111 382 K HN 0.363 nan 8.250 nan 0.000 0.475 383 L N 1.381 122.534 121.223 -0.115 0.000 2.529 383 L HA 0.047 4.391 4.340 0.006 0.000 0.223 383 L C 2.064 178.838 176.870 -0.159 0.000 1.113 383 L CA 0.196 54.903 54.840 -0.222 0.000 0.861 383 L CB -0.287 41.502 42.059 -0.450 0.000 1.012 383 L HN 0.607 nan 8.230 nan 0.000 0.461 384 A N 1.973 124.709 122.820 -0.140 0.000 1.903 384 A HA -0.170 4.153 4.320 0.006 0.000 0.219 384 A C 0.018 177.465 177.584 -0.228 0.000 1.191 384 A CA 2.029 53.976 52.037 -0.149 0.000 0.638 384 A CB -1.875 17.062 19.000 -0.104 0.000 0.823 384 A HN 0.339 nan 8.150 nan 0.000 0.451 385 P HA -0.043 nan 4.420 nan 0.000 0.242 385 P C -0.343 176.494 177.300 -0.772 0.000 1.197 385 P CA 0.863 63.619 63.100 -0.573 0.000 0.765 385 P CB -0.191 31.094 31.700 -0.692 0.000 0.936 386 Y N -0.779 119.439 120.300 -0.136 0.000 2.588 386 Y HA 0.329 4.882 4.550 0.005 0.000 0.247 386 Y C 1.077 176.868 175.900 -0.181 0.000 1.157 386 Y CA -0.643 57.370 58.100 -0.145 0.000 1.215 386 Y CB 0.406 38.761 38.460 -0.177 0.000 1.245 386 Y HN -0.034 nan 8.280 nan 0.000 0.534 387 E N 0.000 120.136 120.200 -0.106 0.000 2.725 387 E HA 0.000 4.354 4.350 0.006 0.000 0.291 387 E CA 0.000 56.317 56.400 -0.139 0.000 0.976 387 E CB 0.000 29.605 29.700 -0.159 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440