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 1p4d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMSIAQVRSA GSAGNYYTDK DNYYVLGSMG ERWAGRGAEQ LGLQGSVDKD DATA SEQUENCE VFTRLLEGRL PDGADLSRMQ DGSNRHRPGY DLTFSAPKSV SMMAMLGGDK DATA SEQUENCE RLIDAHNQAV DFAVRQVEAL ASTRVMTDGQ SETVLTGNLV MALFNHDTSR DATA SEQUENCE DQEPQLHTHA VVANVTQHNG EWKTLSSDKV GKTGFIENVY ANQIAFGRLY DATA SEQUENCE REKLKEQVEA LGYETEVVGK HGMWEMPGVP VEAFSXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXHVDP EIKMAEWMQT LKETGFDIRA YRDAADQRAD DATA SEQUENCE LRTLTPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 M N 4.347 123.867 119.600 -0.133 0.000 2.134 2 M HA 0.522 5.002 4.480 -0.000 0.000 0.310 2 M C -0.563 175.555 176.300 -0.303 0.000 0.966 2 M CA -0.127 54.930 55.300 -0.405 0.000 0.922 2 M CB 1.536 33.789 32.600 -0.578 0.000 1.537 2 M HN 0.700 nan 8.290 nan 0.000 0.424 3 S N 5.510 121.037 115.700 -0.288 0.000 2.578 3 S HA 0.751 5.221 4.470 -0.000 0.000 0.283 3 S C -0.477 173.990 174.600 -0.221 0.000 1.195 3 S CA -0.806 57.283 58.200 -0.185 0.000 1.050 3 S CB 1.264 64.405 63.200 -0.099 0.000 1.012 3 S HN 0.728 nan 8.310 nan 0.000 0.511 4 I N 1.659 122.105 120.570 -0.207 0.000 2.493 4 I HA 0.776 4.946 4.170 -0.000 0.000 0.298 4 I C 0.138 176.224 176.117 -0.052 0.000 0.998 4 I CA -0.729 60.419 61.300 -0.253 0.000 1.137 4 I CB 1.733 39.326 38.000 -0.679 0.000 1.310 4 I HN 0.975 nan 8.210 nan 0.000 0.445 5 A N 4.873 127.722 122.820 0.048 0.000 2.601 5 A HA 0.550 4.870 4.320 -0.000 0.000 0.291 5 A C -1.436 176.265 177.584 0.195 0.000 1.075 5 A CA -0.737 51.382 52.037 0.138 0.000 0.671 5 A CB 1.598 20.670 19.000 0.120 0.000 1.277 5 A HN 0.650 nan 8.150 nan 0.000 0.417 6 Q N 0.354 120.249 119.800 0.157 0.000 2.259 6 Q HA 0.521 4.861 4.340 -0.000 0.000 0.246 6 Q C -0.366 175.659 176.000 0.042 0.000 0.920 6 Q CA -0.704 55.151 55.803 0.087 0.000 0.895 6 Q CB 1.803 30.564 28.738 0.037 0.000 1.220 6 Q HN 0.543 nan 8.270 nan 0.000 0.439 7 V N 3.537 123.451 119.914 0.000 0.000 2.775 7 V HA -0.031 4.089 4.120 -0.000 0.000 0.299 7 V C 1.609 177.678 176.094 -0.041 0.000 1.062 7 V CA -0.137 62.182 62.300 0.032 0.000 1.063 7 V CB 0.861 32.713 31.823 0.048 0.000 0.994 7 V HN 0.845 nan 8.190 nan 0.000 0.483 8 R N 3.035 123.485 120.500 -0.082 0.000 2.064 8 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 8 R C 0.468 176.719 176.300 -0.082 0.000 1.144 8 R CA 1.636 57.667 56.100 -0.115 0.000 0.932 8 R CB -0.636 29.542 30.300 -0.203 0.000 0.833 8 R HN 0.918 nan 8.270 nan 0.000 0.429 9 S N -2.824 112.833 115.700 -0.071 0.000 2.604 9 S HA 0.548 5.018 4.470 -0.000 0.000 0.296 9 S C 0.234 174.803 174.600 -0.050 0.000 1.097 9 S CA -0.287 57.880 58.200 -0.055 0.000 0.883 9 S CB 1.202 64.372 63.200 -0.050 0.000 1.081 9 S HN 0.417 nan 8.310 nan 0.000 0.448 10 A N 2.465 125.252 122.820 -0.056 0.000 2.042 10 A HA 0.068 4.387 4.320 -0.000 0.000 0.222 10 A C 2.087 179.642 177.584 -0.049 0.000 1.167 10 A CA 2.468 54.456 52.037 -0.081 0.000 0.649 10 A CB -1.555 17.399 19.000 -0.076 0.000 0.809 10 A HN 1.676 nan 8.150 nan 0.000 0.457 11 G N -0.581 108.201 108.800 -0.030 0.000 2.418 11 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 11 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 11 G C 1.879 176.780 174.900 0.000 0.000 1.158 11 G CA 1.837 46.928 45.100 -0.014 0.000 0.771 11 G HN 0.898 nan 8.290 nan 0.000 0.545 12 S N 0.171 115.866 115.700 -0.008 0.000 2.502 12 S HA 0.452 4.922 4.470 -0.000 0.000 0.228 12 S C 2.563 177.191 174.600 0.046 0.000 1.061 12 S CA 1.070 59.273 58.200 0.005 0.000 0.935 12 S CB -0.245 62.933 63.200 -0.036 0.000 0.809 12 S HN 0.582 nan 8.310 nan 0.000 0.510 13 A N 2.394 125.239 122.820 0.042 0.000 1.969 13 A HA -0.090 4.230 4.320 -0.000 0.000 0.223 13 A C 2.317 180.136 177.584 0.390 0.000 1.218 13 A CA 2.288 54.447 52.037 0.202 0.000 0.667 13 A CB -1.999 17.145 19.000 0.240 0.000 0.826 13 A HN 0.714 nan 8.150 nan 0.000 0.472 14 G N -0.359 108.616 108.800 0.291 0.000 2.514 14 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 14 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 14 G C 1.408 176.435 174.900 0.212 0.000 1.198 14 G CA 1.153 46.459 45.100 0.345 0.000 0.780 14 G HN 0.603 nan 8.290 nan 0.000 0.565 15 N N -0.513 118.270 118.700 0.140 0.000 2.270 15 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 15 N C 1.825 177.366 175.510 0.051 0.000 1.016 15 N CA 0.890 53.990 53.050 0.085 0.000 0.870 15 N CB -0.433 38.094 38.487 0.067 0.000 0.979 15 N HN 0.491 nan 8.380 nan 0.000 0.431 16 Y N 0.939 121.178 120.300 -0.102 0.000 2.097 16 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 16 Y C 1.802 177.528 175.900 -0.288 0.000 1.152 16 Y CA 1.769 59.724 58.100 -0.242 0.000 1.136 16 Y CB -0.550 37.673 38.460 -0.395 0.000 0.975 16 Y HN 0.023 nan 8.280 nan 0.000 0.498 17 Y N -0.755 119.513 120.300 -0.052 0.000 2.337 17 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 17 Y C 2.487 178.201 175.900 -0.309 0.000 1.123 17 Y CA 1.306 59.193 58.100 -0.356 0.000 1.201 17 Y CB -0.299 37.575 38.460 -0.977 0.000 1.011 17 Y HN 0.225 nan 8.280 nan 0.000 0.545 18 T N -2.958 111.554 114.554 -0.071 0.000 3.122 18 T HA 0.020 4.370 4.350 -0.000 0.000 0.250 18 T C 0.234 175.015 174.700 0.135 0.000 1.067 18 T CA -0.255 61.888 62.100 0.072 0.000 0.966 18 T CB -0.281 68.630 68.868 0.071 0.000 1.002 18 T HN -0.018 nan 8.240 nan 0.000 0.542 19 D N 2.088 122.491 120.400 0.004 0.000 2.450 19 D HA 0.080 4.720 4.640 -0.000 0.000 0.247 19 D C 1.083 177.235 176.300 -0.247 0.000 1.162 19 D CA 0.077 54.024 54.000 -0.088 0.000 0.879 19 D CB 1.027 41.741 40.800 -0.143 0.000 1.163 19 D HN 0.195 nan 8.370 nan 0.000 0.472 20 K N 2.608 122.837 120.400 -0.285 0.000 2.127 20 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 20 K C 0.957 177.099 176.600 -0.765 0.000 1.047 20 K CA 1.384 57.299 56.287 -0.619 0.000 0.927 20 K CB 0.084 32.432 32.500 -0.254 0.000 0.716 20 K HN 0.470 nan 8.250 nan 0.000 0.450 21 D N 0.500 120.637 120.400 -0.440 0.000 2.309 21 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 21 D C 1.287 177.388 176.300 -0.332 0.000 0.968 21 D CA 0.656 54.454 54.000 -0.337 0.000 0.882 21 D CB -0.226 40.425 40.800 -0.248 0.000 0.918 21 D HN 0.186 nan 8.370 nan 0.000 0.503 22 N N 0.121 118.547 118.700 -0.457 0.000 2.512 22 N HA -0.110 4.629 4.740 -0.000 0.000 0.183 22 N C 0.301 175.727 175.510 -0.140 0.000 1.073 22 N CA 0.496 53.279 53.050 -0.444 0.000 0.911 22 N CB 0.242 38.137 38.487 -0.987 0.000 0.964 22 N HN 0.468 nan 8.380 nan 0.000 0.447 23 Y N -3.854 116.444 120.300 -0.003 0.000 2.810 23 Y HA 0.291 4.840 4.550 -0.000 0.000 0.244 23 Y C 0.986 176.944 175.900 0.096 0.000 1.092 23 Y CA -1.278 56.866 58.100 0.072 0.000 1.130 23 Y CB -1.040 37.474 38.460 0.089 0.000 1.219 23 Y HN -0.170 nan 8.280 nan 0.000 0.616 24 Y N 0.898 121.149 120.300 -0.080 0.000 2.224 24 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 24 Y C 1.708 177.638 175.900 0.051 0.000 1.146 24 Y CA 2.155 60.229 58.100 -0.043 0.000 1.182 24 Y CB -0.030 38.360 38.460 -0.117 0.000 0.983 24 Y HN 0.129 nan 8.280 nan 0.000 0.524 25 V N 0.352 120.351 119.914 0.143 0.000 2.667 25 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 25 V C 2.261 178.383 176.094 0.047 0.000 1.065 25 V CA 1.616 63.969 62.300 0.089 0.000 1.083 25 V CB -0.590 31.397 31.823 0.273 0.000 0.692 25 V HN 0.428 nan 8.190 nan 0.000 0.468 26 L N -0.091 121.192 121.223 0.099 0.000 2.131 26 L HA 0.205 4.545 4.340 -0.000 0.000 0.206 26 L C 2.091 178.983 176.870 0.037 0.000 1.087 26 L CA 1.386 56.273 54.840 0.079 0.000 0.767 26 L CB -0.500 41.627 42.059 0.114 0.000 0.917 26 L HN 0.534 nan 8.230 nan 0.000 0.441 27 G N -0.566 108.263 108.800 0.048 0.000 2.376 27 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.208 27 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.208 27 G C 0.298 175.252 174.900 0.090 0.000 1.032 27 G CA 0.101 45.208 45.100 0.010 0.000 0.641 27 G HN 0.487 nan 8.290 nan 0.000 0.503 28 S N -1.052 114.684 115.700 0.060 0.000 2.579 28 S HA 0.695 5.164 4.470 -0.000 0.000 0.272 28 S C 0.717 175.043 174.600 -0.458 0.000 1.141 28 S CA 0.320 58.449 58.200 -0.120 0.000 0.843 28 S CB 1.679 64.814 63.200 -0.109 0.000 1.122 28 S HN 0.555 nan 8.310 nan 0.000 0.468 29 M N 1.634 120.597 119.600 -1.061 0.000 2.254 29 M HA 0.156 4.636 4.480 -0.000 0.000 0.265 29 M C 1.519 177.601 176.300 -0.364 0.000 1.066 29 M CA 1.952 56.625 55.300 -1.045 0.000 1.123 29 M CB -0.876 31.135 32.600 -0.980 0.000 1.388 29 M HN 1.441 nan 8.290 nan 0.000 0.425 30 G N 1.742 110.375 108.800 -0.278 0.000 2.233 30 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.270 30 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.270 30 G C -0.475 174.313 174.900 -0.187 0.000 1.011 30 G CA 0.825 45.824 45.100 -0.167 0.000 0.762 30 G HN 0.640 nan 8.290 nan 0.000 0.511 31 E N -0.241 119.814 120.200 -0.241 0.000 2.360 31 E HA 0.651 5.001 4.350 -0.000 0.000 0.269 31 E C 0.486 176.858 176.600 -0.380 0.000 1.022 31 E CA -0.286 55.897 56.400 -0.362 0.000 0.887 31 E CB 0.504 29.967 29.700 -0.395 0.000 0.990 31 E HN 0.563 nan 8.360 nan 0.000 0.426 32 R N 1.641 121.870 120.500 -0.453 0.000 2.771 32 R HA 0.523 4.862 4.340 -0.000 0.000 0.274 32 R C -1.152 174.923 176.300 -0.376 0.000 0.987 32 R CA -0.645 55.260 56.100 -0.324 0.000 0.908 32 R CB 0.654 30.858 30.300 -0.160 0.000 1.213 32 R HN 0.617 nan 8.270 nan 0.000 0.468 33 W N 0.713 121.909 121.300 -0.174 0.000 2.141 33 W HA 0.687 5.347 4.660 -0.000 0.000 0.354 33 W C 0.244 176.699 176.519 -0.108 0.000 1.297 33 W CA 0.080 57.341 57.345 -0.139 0.000 1.380 33 W CB 1.180 30.596 29.460 -0.073 0.000 1.168 33 W HN 0.705 nan 8.180 nan 0.000 0.639 34 A N 0.830 123.792 122.820 0.236 0.000 2.586 34 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 34 A C -0.403 177.247 177.584 0.109 0.000 1.062 34 A CA -0.167 51.935 52.037 0.110 0.000 0.666 34 A CB 0.811 19.828 19.000 0.029 0.000 1.281 34 A HN 1.702 nan 8.150 nan 0.000 0.421 35 G N -0.440 108.401 108.800 0.069 0.000 2.675 35 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 35 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 35 G C 0.025 174.960 174.900 0.058 0.000 1.215 35 G CA 0.272 45.410 45.100 0.063 0.000 0.777 35 G HN 1.112 nan 8.290 nan 0.000 0.638 36 R N 0.767 121.295 120.500 0.048 0.000 2.096 36 R HA 0.033 4.372 4.340 -0.000 0.000 0.235 36 R C 2.991 179.330 176.300 0.065 0.000 1.127 36 R CA 2.685 58.810 56.100 0.041 0.000 0.968 36 R CB -0.553 29.761 30.300 0.024 0.000 0.861 36 R HN 0.930 nan 8.270 nan 0.000 0.440 37 G N -0.216 108.648 108.800 0.105 0.000 2.422 37 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.218 37 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.218 37 G C 1.501 176.505 174.900 0.173 0.000 1.146 37 G CA 0.742 45.977 45.100 0.225 0.000 0.769 37 G HN 0.425 nan 8.290 nan 0.000 0.547 38 A N 0.750 123.613 122.820 0.072 0.000 1.865 38 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 38 A C 2.136 179.677 177.584 -0.072 0.000 1.191 38 A CA 2.010 54.019 52.037 -0.046 0.000 0.623 38 A CB -0.563 18.453 19.000 0.026 0.000 0.826 38 A HN 0.425 nan 8.150 nan 0.000 0.444 39 E N -1.137 119.058 120.200 -0.007 0.000 2.118 39 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 39 E C 2.203 178.803 176.600 -0.000 0.000 0.992 39 E CA 1.427 57.821 56.400 -0.011 0.000 0.804 39 E CB -0.061 29.645 29.700 0.011 0.000 0.741 39 E HN 0.624 nan 8.360 nan 0.000 0.458 40 Q N 0.373 120.200 119.800 0.044 0.000 2.170 40 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 40 Q C 1.631 177.683 176.000 0.087 0.000 0.976 40 Q CA 1.138 56.987 55.803 0.076 0.000 0.858 40 Q CB 0.014 28.827 28.738 0.125 0.000 0.907 40 Q HN 0.306 nan 8.270 nan 0.000 0.433 41 L N -0.942 120.313 121.223 0.052 0.000 2.627 41 L HA 0.270 4.609 4.340 -0.000 0.000 0.232 41 L C 0.995 177.796 176.870 -0.115 0.000 1.150 41 L CA 0.271 55.090 54.840 -0.034 0.000 0.917 41 L CB -0.319 41.641 42.059 -0.164 0.000 1.104 41 L HN 0.423 nan 8.230 nan 0.000 0.445 42 G N 0.888 109.637 108.800 -0.085 0.000 2.225 42 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 42 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 42 G C 0.130 174.932 174.900 -0.164 0.000 1.024 42 G CA -0.034 45.010 45.100 -0.093 0.000 0.784 42 G HN 0.309 nan 8.290 nan 0.000 0.507 43 L N 0.479 121.529 121.223 -0.288 0.000 2.259 43 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 43 L C 0.137 176.863 176.870 -0.240 0.000 1.051 43 L CA -0.497 54.024 54.840 -0.532 0.000 0.824 43 L CB 1.002 42.300 42.059 -1.267 0.000 1.206 43 L HN 0.121 nan 8.230 nan 0.000 0.429 44 Q N 2.179 121.976 119.800 -0.005 0.000 2.421 44 Q HA 0.608 4.948 4.340 -0.000 0.000 0.280 44 Q C 0.389 176.532 176.000 0.239 0.000 1.085 44 Q CA -0.085 55.802 55.803 0.140 0.000 0.807 44 Q CB 2.673 31.447 28.738 0.059 0.000 1.405 44 Q HN 0.714 nan 8.270 nan 0.000 0.419 45 G N 1.533 110.439 108.800 0.176 0.000 2.550 45 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.277 45 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.277 45 G C 0.080 175.025 174.900 0.075 0.000 1.190 45 G CA 0.108 45.269 45.100 0.101 0.000 0.971 45 G HN 0.698 nan 8.290 nan 0.000 0.559 46 S N -1.101 114.620 115.700 0.036 0.000 2.558 46 S HA 0.340 4.810 4.470 -0.000 0.000 0.287 46 S C 0.455 175.032 174.600 -0.039 0.000 1.321 46 S CA 0.239 58.419 58.200 -0.034 0.000 1.048 46 S CB 0.428 63.630 63.200 0.005 0.000 0.844 46 S HN 1.371 nan 8.310 nan 0.000 0.512 47 V N 5.147 124.902 119.914 -0.265 0.000 2.347 47 V HA 0.225 4.345 4.120 -0.000 0.000 0.280 47 V C 0.060 176.130 176.094 -0.040 0.000 1.021 47 V CA -0.754 61.293 62.300 -0.422 0.000 0.847 47 V CB 1.253 32.417 31.823 -1.098 0.000 0.990 47 V HN 0.949 nan 8.190 nan 0.000 0.444 48 D N 3.742 124.275 120.400 0.222 0.000 2.371 48 D HA 0.076 4.716 4.640 -0.000 0.000 0.256 48 D C 1.262 177.717 176.300 0.258 0.000 1.193 48 D CA 0.083 54.216 54.000 0.222 0.000 0.881 48 D CB 0.858 41.807 40.800 0.249 0.000 1.143 48 D HN 0.557 nan 8.370 nan 0.000 0.473 49 K N 3.043 123.565 120.400 0.204 0.000 2.074 49 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 49 K C 0.821 177.589 176.600 0.279 0.000 1.048 49 K CA 1.610 58.051 56.287 0.256 0.000 0.926 49 K CB 0.150 32.758 32.500 0.181 0.000 0.713 49 K HN 0.516 nan 8.250 nan 0.000 0.444 50 D N 0.104 120.625 120.400 0.201 0.000 2.084 50 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 50 D C 2.002 178.406 176.300 0.174 0.000 0.990 50 D CA 1.389 55.482 54.000 0.155 0.000 0.826 50 D CB -0.313 40.554 40.800 0.111 0.000 0.971 50 D HN 0.066 nan 8.370 nan 0.000 0.453 51 V N 1.185 121.233 119.914 0.223 0.000 2.392 51 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 51 V C 2.218 178.512 176.094 0.332 0.000 1.059 51 V CA 1.228 63.667 62.300 0.232 0.000 1.051 51 V CB -0.627 31.358 31.823 0.270 0.000 0.658 51 V HN 0.073 nan 8.190 nan 0.000 0.455 52 F N 2.302 122.434 119.950 0.303 0.000 2.134 52 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 52 F C 2.649 178.566 175.800 0.195 0.000 1.097 52 F CA 2.120 60.313 58.000 0.321 0.000 1.264 52 F CB -0.797 38.338 39.000 0.225 0.000 1.001 52 F HN 0.328 nan 8.300 nan 0.000 0.479 53 T N -1.549 113.015 114.554 0.016 0.000 2.777 53 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 53 T C 2.186 176.822 174.700 -0.106 0.000 1.040 53 T CA 1.244 63.271 62.100 -0.123 0.000 1.141 53 T CB -0.572 68.300 68.868 0.007 0.000 0.868 53 T HN 0.316 nan 8.240 nan 0.000 0.444 54 R N 0.439 120.919 120.500 -0.033 0.000 2.080 54 R HA 0.028 4.368 4.340 -0.000 0.000 0.236 54 R C 2.514 178.755 176.300 -0.098 0.000 1.137 54 R CA 1.495 57.563 56.100 -0.054 0.000 0.943 54 R CB -0.836 29.447 30.300 -0.029 0.000 0.846 54 R HN 0.341 nan 8.270 nan 0.000 0.431 55 L N 1.357 122.535 121.223 -0.075 0.000 2.051 55 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 55 L C 1.776 178.575 176.870 -0.119 0.000 1.076 55 L CA 1.790 56.573 54.840 -0.095 0.000 0.758 55 L CB -0.370 41.708 42.059 0.031 0.000 0.890 55 L HN 0.181 nan 8.230 nan 0.000 0.433 56 L N -1.093 120.025 121.223 -0.176 0.000 2.478 56 L HA -0.062 4.277 4.340 -0.000 0.000 0.223 56 L C 2.153 179.001 176.870 -0.037 0.000 1.140 56 L CA 0.566 55.328 54.840 -0.131 0.000 0.842 56 L CB -0.422 41.473 42.059 -0.274 0.000 0.953 56 L HN 0.367 nan 8.230 nan 0.000 0.452 57 E N -0.108 120.033 120.200 -0.098 0.000 2.318 57 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 57 E C 1.443 177.868 176.600 -0.292 0.000 0.998 57 E CA 0.573 56.911 56.400 -0.102 0.000 0.859 57 E CB 0.319 29.961 29.700 -0.097 0.000 0.812 57 E HN 0.477 nan 8.360 nan 0.000 0.492 58 G N 1.499 110.082 108.800 -0.361 0.000 2.184 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 58 G C 0.013 174.713 174.900 -0.334 0.000 0.995 58 G CA -0.458 44.300 45.100 -0.570 0.000 0.651 58 G HN 0.037 nan 8.290 nan 0.000 0.511 59 R N 0.742 121.100 120.500 -0.237 0.000 2.204 59 R HA 0.641 4.981 4.340 -0.000 0.000 0.341 59 R C 0.712 176.889 176.300 -0.204 0.000 1.035 59 R CA -0.215 55.772 56.100 -0.187 0.000 0.887 59 R CB 0.570 30.794 30.300 -0.127 0.000 1.114 59 R HN 0.328 nan 8.270 nan 0.000 0.473 60 L N 4.720 125.783 121.223 -0.268 0.000 2.399 60 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 60 L C -0.942 175.791 176.870 -0.229 0.000 1.114 60 L CA -2.021 52.618 54.840 -0.335 0.000 0.804 60 L CB 0.949 42.641 42.059 -0.612 0.000 1.146 60 L HN 0.426 nan 8.230 nan 0.000 0.451 61 P HA -0.169 nan 4.420 nan 0.000 0.223 61 P C 0.384 177.626 177.300 -0.098 0.000 1.144 61 P CA 1.084 64.102 63.100 -0.137 0.000 0.783 61 P CB 0.038 31.646 31.700 -0.153 0.000 0.771 62 D N -1.676 118.663 120.400 -0.102 0.000 2.340 62 D HA 0.117 4.756 4.640 -0.000 0.000 0.220 62 D C 1.518 177.809 176.300 -0.014 0.000 1.039 62 D CA 0.572 54.559 54.000 -0.021 0.000 0.866 62 D CB -0.475 40.367 40.800 0.070 0.000 0.913 62 D HN 0.271 nan 8.370 nan 0.000 0.523 63 G N -0.120 108.647 108.800 -0.055 0.000 2.284 63 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 63 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 63 G C 0.649 175.523 174.900 -0.042 0.000 1.009 63 G CA 0.129 45.207 45.100 -0.037 0.000 0.625 63 G HN 0.816 nan 8.290 nan 0.000 0.501 64 A N 0.202 122.998 122.820 -0.040 0.000 2.583 64 A HA 0.434 4.754 4.320 -0.000 0.000 0.231 64 A C 0.167 177.696 177.584 -0.092 0.000 1.065 64 A CA 1.614 53.639 52.037 -0.021 0.000 0.760 64 A CB 0.243 19.249 19.000 0.010 0.000 1.001 64 A HN 0.879 nan 8.150 nan 0.000 0.509 65 D N 1.142 121.507 120.400 -0.059 0.000 2.602 65 D HA 0.401 5.041 4.640 -0.000 0.000 0.245 65 D C -0.244 176.004 176.300 -0.088 0.000 1.325 65 D CA -0.335 53.607 54.000 -0.096 0.000 0.952 65 D CB 0.674 41.432 40.800 -0.069 0.000 1.317 65 D HN 0.286 nan 8.370 nan 0.000 0.577 66 L N 2.154 123.279 121.223 -0.164 0.000 2.769 66 L HA 0.184 4.524 4.340 -0.000 0.000 0.240 66 L C 0.759 177.497 176.870 -0.220 0.000 1.163 66 L CA -0.279 54.474 54.840 -0.146 0.000 0.962 66 L CB 0.041 42.030 42.059 -0.116 0.000 1.258 66 L HN 0.314 nan 8.230 nan 0.000 0.513 67 S N 0.872 116.441 115.700 -0.219 0.000 2.568 67 S HA 0.256 4.726 4.470 -0.000 0.000 0.282 67 S C 0.406 174.985 174.600 -0.035 0.000 1.338 67 S CA -0.358 57.752 58.200 -0.151 0.000 1.045 67 S CB 0.875 64.004 63.200 -0.118 0.000 0.873 67 S HN 0.316 nan 8.310 nan 0.000 0.516 68 R N 1.836 122.348 120.500 0.021 0.000 2.585 68 R HA 0.217 4.556 4.340 -0.000 0.000 0.278 68 R C -0.881 175.434 176.300 0.025 0.000 1.663 68 R CA -0.496 55.624 56.100 0.033 0.000 1.592 68 R CB 0.653 30.990 30.300 0.063 0.000 1.200 68 R HN 0.567 nan 8.270 nan 0.000 0.611 69 M N 1.981 121.585 119.600 0.008 0.000 2.227 69 M HA 0.079 4.559 4.480 -0.000 0.000 0.349 69 M C 0.193 176.497 176.300 0.006 0.000 1.443 69 M CA 0.284 55.586 55.300 0.005 0.000 1.110 69 M CB 0.444 33.042 32.600 -0.004 0.000 1.773 69 M HN 0.228 nan 8.290 nan 0.000 0.463 70 Q N 3.530 123.333 119.800 0.006 0.000 2.695 70 Q HA 0.272 4.612 4.340 -0.000 0.000 0.246 70 Q C -1.340 174.662 176.000 0.002 0.000 0.961 70 Q CA 0.125 55.931 55.803 0.005 0.000 0.708 70 Q CB 0.511 29.253 28.738 0.008 0.000 1.282 70 Q HN 0.713 nan 8.270 nan 0.000 0.482 71 D N 3.306 123.706 120.400 0.001 0.000 2.885 71 D HA -0.131 4.509 4.640 -0.000 0.000 0.228 71 D C 0.434 176.733 176.300 -0.002 0.000 1.091 71 D CA 1.175 55.174 54.000 -0.001 0.000 0.763 71 D CB -1.252 39.548 40.800 -0.001 0.000 1.092 71 D HN 1.073 nan 8.370 nan 0.000 0.439 72 G N -0.085 108.714 108.800 -0.002 0.000 2.148 72 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 72 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 72 G C 0.152 175.050 174.900 -0.004 0.000 0.981 72 G CA 1.009 46.106 45.100 -0.004 0.000 0.670 72 G HN 1.443 nan 8.290 nan 0.000 0.528 73 S N -1.095 114.604 115.700 -0.003 0.000 2.572 73 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 73 S C -0.749 173.853 174.600 0.003 0.000 1.150 73 S CA -0.653 57.545 58.200 -0.002 0.000 0.944 73 S CB 2.076 65.274 63.200 -0.004 0.000 1.071 73 S HN 0.525 nan 8.310 nan 0.000 0.479 74 N N 2.000 120.704 118.700 0.006 0.000 2.475 74 N HA 0.155 4.894 4.740 -0.000 0.000 0.267 74 N C 0.772 176.302 175.510 0.032 0.000 1.169 74 N CA -0.478 52.585 53.050 0.022 0.000 0.947 74 N CB 0.635 39.137 38.487 0.026 0.000 1.061 74 N HN 0.837 nan 8.380 nan 0.000 0.466 75 R N 2.825 123.350 120.500 0.042 0.000 2.694 75 R HA 0.099 4.439 4.340 -0.000 0.000 0.334 75 R C -0.181 176.149 176.300 0.051 0.000 1.143 75 R CA -0.489 55.630 56.100 0.031 0.000 1.073 75 R CB -0.305 30.007 30.300 0.020 0.000 1.366 75 R HN 0.474 nan 8.270 nan 0.000 0.577 76 H N 1.662 120.717 119.070 -0.025 0.000 2.597 76 H HA 0.262 4.818 4.556 -0.000 0.000 0.303 76 H C -0.618 174.681 175.328 -0.047 0.000 1.057 76 H CA -0.713 55.318 56.048 -0.028 0.000 1.261 76 H CB 0.935 30.679 29.762 -0.030 0.000 1.397 76 H HN -0.011 nan 8.280 nan 0.000 0.461 77 R N 5.553 125.774 120.500 -0.465 0.000 2.538 77 R HA 0.009 4.348 4.340 -0.000 0.000 0.282 77 R C -1.855 174.127 176.300 -0.531 0.000 1.009 77 R CA -1.791 54.071 56.100 -0.396 0.000 1.063 77 R CB -0.135 29.972 30.300 -0.322 0.000 0.945 77 R HN 0.580 nan 8.270 nan 0.000 0.414 78 P HA -0.071 nan 4.420 nan 0.000 0.217 78 P C 0.381 177.574 177.300 -0.179 0.000 1.150 78 P CA 1.552 64.576 63.100 -0.127 0.000 0.832 78 P CB 0.349 31.994 31.700 -0.091 0.000 0.787 79 G N -2.996 105.595 108.800 -0.349 0.000 2.278 79 G HA2 0.120 4.080 3.960 -0.000 0.000 0.265 79 G HA3 0.120 4.080 3.960 -0.000 0.000 0.265 79 G C -1.828 172.681 174.900 -0.651 0.000 1.329 79 G CA -0.913 43.895 45.100 -0.487 0.000 1.017 79 G HN -0.005 nan 8.290 nan 0.000 0.472 80 Y N 0.060 120.429 120.300 0.115 0.000 2.570 80 Y HA 0.694 5.244 4.550 -0.000 0.000 0.345 80 Y C -0.548 175.424 175.900 0.120 0.000 1.014 80 Y CA -0.977 57.192 58.100 0.115 0.000 1.063 80 Y CB 2.224 40.759 38.460 0.124 0.000 1.272 80 Y HN 0.470 nan 8.280 nan 0.000 0.477 81 D N 2.263 122.827 120.400 0.273 0.000 2.453 81 D HA 0.323 4.963 4.640 -0.000 0.000 0.238 81 D C -1.448 174.942 176.300 0.149 0.000 1.088 81 D CA -0.189 53.958 54.000 0.246 0.000 0.854 81 D CB 0.732 41.738 40.800 0.342 0.000 1.076 81 D HN 0.551 nan 8.370 nan 0.000 0.533 82 L N 3.189 124.454 121.223 0.069 0.000 2.272 82 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 82 L C 0.236 176.978 176.870 -0.215 0.000 1.032 82 L CA -0.468 54.270 54.840 -0.169 0.000 0.810 82 L CB 1.723 43.642 42.059 -0.233 0.000 1.205 82 L HN 0.232 nan 8.230 nan 0.000 0.422 83 T N 3.271 117.627 114.554 -0.331 0.000 2.770 83 T HA 0.529 4.878 4.350 -0.000 0.000 0.283 83 T C -0.545 173.865 174.700 -0.482 0.000 0.988 83 T CA -0.278 61.657 62.100 -0.275 0.000 0.957 83 T CB 0.485 69.280 68.868 -0.122 0.000 0.930 83 T HN 0.088 nan 8.240 nan 0.000 0.443 84 F N 1.747 121.565 119.950 -0.220 0.000 2.411 84 F HA 0.519 5.045 4.527 -0.000 0.000 0.352 84 F C 0.813 176.457 175.800 -0.261 0.000 1.123 84 F CA -0.803 56.939 58.000 -0.430 0.000 1.044 84 F CB 1.440 39.955 39.000 -0.808 0.000 1.135 84 F HN 0.356 nan 8.300 nan 0.000 0.461 85 S N 2.156 117.818 115.700 -0.062 0.000 2.478 85 S HA 0.746 5.216 4.470 -0.000 0.000 0.312 85 S C -0.014 174.683 174.600 0.162 0.000 1.094 85 S CA -0.825 57.417 58.200 0.070 0.000 1.081 85 S CB 1.473 64.658 63.200 -0.025 0.000 1.007 85 S HN 0.775 nan 8.310 nan 0.000 0.475 86 A N 4.864 127.809 122.820 0.208 0.000 2.406 86 A HA 0.563 4.883 4.320 -0.000 0.000 0.243 86 A C -2.188 175.363 177.584 -0.055 0.000 1.082 86 A CA -1.065 51.081 52.037 0.181 0.000 0.786 86 A CB -0.526 18.506 19.000 0.052 0.000 1.029 86 A HN 0.525 nan 8.150 nan 0.000 0.495 87 P HA 0.163 nan 4.420 nan 0.000 0.274 87 P C 0.162 177.325 177.300 -0.228 0.000 1.237 87 P CA -0.364 62.551 63.100 -0.309 0.000 0.793 87 P CB 0.757 32.088 31.700 -0.615 0.000 0.977 88 K N 1.662 121.948 120.400 -0.190 0.000 2.044 88 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 88 K C 2.112 178.591 176.600 -0.202 0.000 1.049 88 K CA 2.533 58.712 56.287 -0.180 0.000 0.927 88 K CB -1.141 31.276 32.500 -0.137 0.000 0.713 88 K HN 0.544 nan 8.250 nan 0.000 0.443 89 S N -0.647 114.946 115.700 -0.178 0.000 2.383 89 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 89 S C 2.112 176.617 174.600 -0.158 0.000 1.030 89 S CA 1.428 59.529 58.200 -0.164 0.000 1.002 89 S CB -0.784 62.360 63.200 -0.093 0.000 0.829 89 S HN 0.055 nan 8.310 nan 0.000 0.467 90 V N 2.098 121.917 119.914 -0.158 0.000 2.307 90 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 90 V C 2.860 178.866 176.094 -0.147 0.000 1.045 90 V CA 2.078 64.297 62.300 -0.135 0.000 1.024 90 V CB -1.140 30.619 31.823 -0.107 0.000 0.651 90 V HN 0.542 nan 8.190 nan 0.000 0.449 91 S N -0.334 115.261 115.700 -0.176 0.000 2.370 91 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 91 S C 1.951 176.411 174.600 -0.234 0.000 1.033 91 S CA 2.006 60.089 58.200 -0.195 0.000 1.011 91 S CB -0.363 62.705 63.200 -0.220 0.000 0.852 91 S HN 0.472 nan 8.310 nan 0.000 0.457 92 M N 0.033 119.457 119.600 -0.294 0.000 2.086 92 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 92 M C 2.323 178.520 176.300 -0.172 0.000 1.067 92 M CA 1.350 56.440 55.300 -0.349 0.000 1.116 92 M CB -0.368 31.978 32.600 -0.423 0.000 1.348 92 M HN 0.246 nan 8.290 nan 0.000 0.407 93 M N 0.345 119.881 119.600 -0.106 0.000 2.213 93 M HA -0.089 4.390 4.480 -0.000 0.000 0.263 93 M C 2.058 178.367 176.300 0.015 0.000 1.062 93 M CA 1.786 57.090 55.300 0.007 0.000 1.105 93 M CB -0.582 31.998 32.600 -0.033 0.000 1.385 93 M HN 0.269 nan 8.290 nan 0.000 0.417 94 A N -0.952 121.845 122.820 -0.038 0.000 1.878 94 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 94 A C 2.087 179.670 177.584 -0.001 0.000 1.192 94 A CA 1.402 53.433 52.037 -0.010 0.000 0.619 94 A CB -0.390 18.591 19.000 -0.031 0.000 0.837 94 A HN 0.506 nan 8.150 nan 0.000 0.446 95 M N -0.731 118.849 119.600 -0.034 0.000 2.388 95 M HA 0.165 4.644 4.480 -0.000 0.000 0.265 95 M C 1.591 177.911 176.300 0.035 0.000 1.088 95 M CA 0.891 56.196 55.300 0.008 0.000 1.134 95 M CB -0.034 32.566 32.600 -0.001 0.000 1.384 95 M HN 0.294 nan 8.290 nan 0.000 0.447 96 L N -1.854 119.361 121.223 -0.013 0.000 2.537 96 L HA 0.276 4.615 4.340 -0.000 0.000 0.224 96 L C 2.326 179.234 176.870 0.064 0.000 1.065 96 L CA 0.422 55.279 54.840 0.029 0.000 0.860 96 L CB -0.567 41.462 42.059 -0.049 0.000 1.086 96 L HN 0.290 nan 8.230 nan 0.000 0.482 97 G N -0.591 108.248 108.800 0.066 0.000 2.683 97 G HA2 0.224 4.184 3.960 -0.000 0.000 0.213 97 G HA3 0.224 4.184 3.960 -0.000 0.000 0.213 97 G C 1.307 176.265 174.900 0.097 0.000 1.142 97 G CA 0.597 45.763 45.100 0.110 0.000 0.793 97 G HN 0.458 nan 8.290 nan 0.000 0.534 98 G N 0.173 109.018 108.800 0.074 0.000 2.148 98 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.254 98 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.254 98 G C 0.077 175.022 174.900 0.074 0.000 0.981 98 G CA 0.322 45.461 45.100 0.065 0.000 0.670 98 G HN 0.518 nan 8.290 nan 0.000 0.528 99 D N 0.584 121.041 120.400 0.096 0.000 2.453 99 D HA 0.322 4.962 4.640 -0.000 0.000 0.223 99 D C 1.571 177.921 176.300 0.082 0.000 1.183 99 D CA -0.277 53.792 54.000 0.116 0.000 0.933 99 D CB 0.222 41.141 40.800 0.199 0.000 1.038 99 D HN 0.412 nan 8.370 nan 0.000 0.513 100 K N 2.146 122.585 120.400 0.065 0.000 2.432 100 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 100 K C 1.716 178.350 176.600 0.058 0.000 1.038 100 K CA 0.204 56.521 56.287 0.051 0.000 0.986 100 K CB 0.531 33.053 32.500 0.038 0.000 0.782 100 K HN 0.273 nan 8.250 nan 0.000 0.485 101 R N 0.800 121.343 120.500 0.072 0.000 2.159 101 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 101 R C 2.104 178.453 176.300 0.083 0.000 1.131 101 R CA 0.942 57.087 56.100 0.074 0.000 0.982 101 R CB -0.321 30.032 30.300 0.089 0.000 0.868 101 R HN 0.161 nan 8.270 nan 0.000 0.453 102 L N 0.142 121.417 121.223 0.086 0.000 2.093 102 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 102 L C 2.246 179.167 176.870 0.085 0.000 1.085 102 L CA 1.067 55.951 54.840 0.073 0.000 0.755 102 L CB -0.285 41.789 42.059 0.026 0.000 0.904 102 L HN 0.174 nan 8.230 nan 0.000 0.435 103 I N -0.108 120.505 120.570 0.070 0.000 2.226 103 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 103 I C 2.033 178.224 176.117 0.123 0.000 1.100 103 I CA 1.191 62.543 61.300 0.087 0.000 1.374 103 I CB -0.315 37.716 38.000 0.052 0.000 1.057 103 I HN 0.289 nan 8.210 nan 0.000 0.413 104 D N 0.997 121.447 120.400 0.082 0.000 2.144 104 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 104 D C 2.253 178.593 176.300 0.066 0.000 0.978 104 D CA 1.438 55.476 54.000 0.063 0.000 0.833 104 D CB -0.119 40.705 40.800 0.041 0.000 0.961 104 D HN 0.350 nan 8.370 nan 0.000 0.470 105 A N 0.711 123.579 122.820 0.080 0.000 1.902 105 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 105 A C 2.080 179.720 177.584 0.093 0.000 1.181 105 A CA 1.543 53.620 52.037 0.067 0.000 0.623 105 A CB -0.875 18.171 19.000 0.076 0.000 0.818 105 A HN 0.371 nan 8.150 nan 0.000 0.443 106 H N 0.284 119.385 119.070 0.052 0.000 2.267 106 H HA -0.153 4.402 4.556 -0.000 0.000 0.297 106 H C 1.998 177.393 175.328 0.112 0.000 1.080 106 H CA 2.077 58.193 56.048 0.113 0.000 1.278 106 H CB -0.352 29.488 29.762 0.129 0.000 1.365 106 H HN 0.634 nan 8.280 nan 0.000 0.489 107 N N 0.202 118.932 118.700 0.050 0.000 2.060 107 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 107 N C 2.142 177.611 175.510 -0.067 0.000 1.028 107 N CA 1.569 54.589 53.050 -0.049 0.000 0.861 107 N CB -0.130 38.365 38.487 0.013 0.000 1.029 107 N HN 0.561 nan 8.380 nan 0.000 0.428 108 Q N 0.137 119.922 119.800 -0.025 0.000 2.170 108 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 108 Q C 2.150 178.141 176.000 -0.015 0.000 0.976 108 Q CA 1.202 56.993 55.803 -0.021 0.000 0.858 108 Q CB -0.056 28.667 28.738 -0.025 0.000 0.907 108 Q HN 0.453 nan 8.270 nan 0.000 0.433 109 A N 0.254 123.050 122.820 -0.040 0.000 1.929 109 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 109 A C 2.296 179.919 177.584 0.065 0.000 1.176 109 A CA 0.830 52.857 52.037 -0.018 0.000 0.628 109 A CB -0.385 18.471 19.000 -0.240 0.000 0.816 109 A HN 0.177 nan 8.150 nan 0.000 0.444 110 V N 0.675 120.522 119.914 -0.111 0.000 2.270 110 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 110 V C 2.173 178.078 176.094 -0.314 0.000 1.043 110 V CA 2.243 64.281 62.300 -0.437 0.000 1.014 110 V CB -0.790 30.712 31.823 -0.534 0.000 0.645 110 V HN 0.492 nan 8.190 nan 0.000 0.447 111 D N -0.305 120.005 120.400 -0.150 0.000 2.149 111 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 111 D C 1.879 178.183 176.300 0.007 0.000 1.001 111 D CA 1.610 55.570 54.000 -0.067 0.000 0.849 111 D CB -0.369 40.420 40.800 -0.018 0.000 0.939 111 D HN 0.458 nan 8.370 nan 0.000 0.449 112 F N 1.520 121.414 119.950 -0.094 0.000 2.102 112 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 112 F C 2.228 178.018 175.800 -0.016 0.000 1.105 112 F CA 1.597 59.572 58.000 -0.041 0.000 1.239 112 F CB -0.470 38.513 39.000 -0.029 0.000 0.991 112 F HN -0.052 nan 8.300 nan 0.000 0.474 113 A N -0.176 122.562 122.820 -0.137 0.000 1.873 113 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 113 A C 2.373 179.867 177.584 -0.151 0.000 1.186 113 A CA 1.786 53.725 52.037 -0.163 0.000 0.616 113 A CB -1.430 17.527 19.000 -0.072 0.000 0.823 113 A HN 0.273 nan 8.150 nan 0.000 0.442 114 V N 0.226 120.025 119.914 -0.191 0.000 2.324 114 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 114 V C 2.703 178.755 176.094 -0.071 0.000 1.060 114 V CA 2.413 64.651 62.300 -0.102 0.000 1.042 114 V CB -0.764 30.998 31.823 -0.101 0.000 0.650 114 V HN 0.543 nan 8.190 nan 0.000 0.450 115 R N -0.680 119.773 120.500 -0.078 0.000 2.105 115 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 115 R C 2.402 178.678 176.300 -0.041 0.000 1.135 115 R CA 1.419 57.491 56.100 -0.046 0.000 0.967 115 R CB -0.331 29.947 30.300 -0.037 0.000 0.861 115 R HN 0.561 nan 8.270 nan 0.000 0.442 116 Q N 0.222 119.972 119.800 -0.083 0.000 2.050 116 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 116 Q C 2.361 178.438 176.000 0.128 0.000 0.980 116 Q CA 1.292 57.113 55.803 0.029 0.000 0.840 116 Q CB -0.535 28.246 28.738 0.071 0.000 0.898 116 Q HN 0.204 nan 8.270 nan 0.000 0.424 117 V N 1.615 121.492 119.914 -0.061 0.000 2.287 117 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 117 V C 2.340 178.464 176.094 0.049 0.000 1.053 117 V CA 2.151 64.294 62.300 -0.262 0.000 1.027 117 V CB -0.650 30.930 31.823 -0.405 0.000 0.646 117 V HN 0.458 nan 8.190 nan 0.000 0.447 118 E N 0.061 120.290 120.200 0.050 0.000 2.273 118 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 118 E C 2.059 178.712 176.600 0.088 0.000 1.002 118 E CA 1.138 57.580 56.400 0.071 0.000 0.828 118 E CB -0.188 29.532 29.700 0.034 0.000 0.747 118 E HN 0.628 nan 8.360 nan 0.000 0.491 119 A N 0.319 123.200 122.820 0.102 0.000 2.066 119 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 119 A C 1.923 179.589 177.584 0.136 0.000 1.157 119 A CA 0.542 52.639 52.037 0.099 0.000 0.670 119 A CB -0.188 18.867 19.000 0.091 0.000 0.804 119 A HN 0.301 nan 8.150 nan 0.000 0.453 120 L N -0.376 120.977 121.223 0.217 0.000 2.591 120 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 120 L C 1.361 178.455 176.870 0.374 0.000 1.133 120 L CA -0.142 54.860 54.840 0.271 0.000 0.880 120 L CB -0.542 41.674 42.059 0.262 0.000 1.033 120 L HN 0.374 nan 8.230 nan 0.000 0.450 121 A N 0.812 123.766 122.820 0.222 0.000 2.567 121 A HA 0.323 4.642 4.320 -0.000 0.000 0.240 121 A C 0.569 178.159 177.584 0.010 0.000 1.053 121 A CA 0.656 52.668 52.037 -0.042 0.000 0.755 121 A CB 0.017 18.933 19.000 -0.140 0.000 0.978 121 A HN 0.421 nan 8.150 nan 0.000 0.507 122 S N 0.669 116.358 115.700 -0.019 0.000 2.661 122 S HA 0.834 5.304 4.470 -0.000 0.000 0.268 122 S C -0.540 174.037 174.600 -0.039 0.000 1.162 122 S CA -0.037 58.153 58.200 -0.017 0.000 0.817 122 S CB 1.618 64.844 63.200 0.044 0.000 1.141 122 S HN 1.609 nan 8.310 nan 0.000 0.477 123 T N -0.283 114.224 114.554 -0.078 0.000 2.889 123 T HA 0.560 4.910 4.350 -0.000 0.000 0.315 123 T C -1.552 173.106 174.700 -0.070 0.000 1.291 123 T CA -0.597 61.464 62.100 -0.066 0.000 1.028 123 T CB 1.750 70.555 68.868 -0.105 0.000 1.235 123 T HN 0.801 nan 8.240 nan 0.000 0.491 124 R N 2.078 122.568 120.500 -0.015 0.000 2.298 124 R HA 0.650 4.990 4.340 -0.000 0.000 0.310 124 R C -1.035 175.264 176.300 -0.002 0.000 1.068 124 R CA -0.334 55.764 56.100 -0.002 0.000 0.957 124 R CB 0.802 31.117 30.300 0.024 0.000 1.003 124 R HN 0.382 nan 8.270 nan 0.000 0.454 125 V N 7.044 126.958 119.914 -0.000 0.000 2.569 125 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 125 V C -0.869 175.248 176.094 0.037 0.000 1.044 125 V CA -0.827 61.495 62.300 0.036 0.000 0.874 125 V CB 1.755 33.618 31.823 0.066 0.000 1.002 125 V HN 0.875 nan 8.190 nan 0.000 0.424 126 M N 5.720 125.344 119.600 0.040 0.000 2.205 126 M HA 0.860 5.340 4.480 -0.000 0.000 0.344 126 M C -0.541 175.779 176.300 0.033 0.000 1.085 126 M CA -0.156 55.163 55.300 0.032 0.000 1.001 126 M CB 1.799 34.415 32.600 0.027 0.000 1.626 126 M HN 0.633 nan 8.290 nan 0.000 0.442 127 T N -1.021 113.550 114.554 0.029 0.000 2.881 127 T HA 0.450 4.799 4.350 -0.000 0.000 0.290 127 T C -0.610 174.101 174.700 0.019 0.000 1.000 127 T CA -0.634 61.481 62.100 0.025 0.000 0.978 127 T CB 1.185 70.070 68.868 0.028 0.000 0.997 127 T HN 0.822 nan 8.240 nan 0.000 0.443 128 D N 1.547 121.956 120.400 0.016 0.000 2.699 128 D HA -0.142 4.497 4.640 -0.000 0.000 0.239 128 D C 1.437 177.744 176.300 0.012 0.000 1.136 128 D CA 2.297 56.305 54.000 0.013 0.000 0.668 128 D CB -1.526 39.281 40.800 0.011 0.000 1.060 128 D HN 1.628 nan 8.370 nan 0.000 0.429 129 G N -0.550 108.259 108.800 0.013 0.000 2.328 129 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.256 129 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.256 129 G C 0.257 175.165 174.900 0.014 0.000 1.014 129 G CA 0.887 45.995 45.100 0.013 0.000 0.620 129 G HN 0.746 nan 8.290 nan 0.000 0.530 130 Q N 0.527 120.336 119.800 0.014 0.000 2.241 130 Q HA 0.661 5.001 4.340 -0.000 0.000 0.254 130 Q C -0.055 175.956 176.000 0.017 0.000 0.917 130 Q CA -0.101 55.710 55.803 0.014 0.000 0.919 130 Q CB 1.847 30.593 28.738 0.013 0.000 1.237 130 Q HN 0.765 nan 8.270 nan 0.000 0.434 131 S N 1.970 117.680 115.700 0.017 0.000 2.475 131 S HA 0.557 5.026 4.470 -0.000 0.000 0.298 131 S C -0.740 173.869 174.600 0.016 0.000 1.119 131 S CA -0.661 57.550 58.200 0.019 0.000 1.085 131 S CB 1.186 64.398 63.200 0.019 0.000 1.028 131 S HN 0.802 nan 8.310 nan 0.000 0.489 132 E N 1.063 121.272 120.200 0.015 0.000 2.408 132 E HA 0.480 4.829 4.350 -0.000 0.000 0.275 132 E C -1.463 175.140 176.600 0.004 0.000 0.935 132 E CA -1.143 55.264 56.400 0.012 0.000 0.775 132 E CB 1.210 30.918 29.700 0.012 0.000 1.277 132 E HN 0.446 nan 8.360 nan 0.000 0.455 133 T N 1.263 115.821 114.554 0.006 0.000 2.749 133 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 133 T C -0.407 174.285 174.700 -0.014 0.000 0.936 133 T CA -0.490 61.611 62.100 0.001 0.000 1.060 133 T CB 0.724 69.606 68.868 0.022 0.000 0.904 133 T HN 0.287 nan 8.240 nan 0.000 0.500 134 V N 5.491 125.373 119.914 -0.055 0.000 2.384 134 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 134 V C 0.417 176.462 176.094 -0.082 0.000 1.020 134 V CA -0.984 61.272 62.300 -0.073 0.000 0.850 134 V CB 1.317 33.066 31.823 -0.123 0.000 0.987 134 V HN 0.799 nan 8.190 nan 0.000 0.436 135 L N 4.358 125.565 121.223 -0.028 0.000 2.514 135 L HA 0.116 4.455 4.340 -0.000 0.000 0.280 135 L C 1.475 178.325 176.870 -0.035 0.000 1.223 135 L CA 0.760 55.595 54.840 -0.009 0.000 0.864 135 L CB 0.723 42.792 42.059 0.017 0.000 1.118 135 L HN 0.944 nan 8.230 nan 0.000 0.494 136 T N -3.260 111.275 114.554 -0.033 0.000 2.958 136 T HA 0.182 4.532 4.350 -0.000 0.000 0.256 136 T C 1.247 175.936 174.700 -0.018 0.000 0.983 136 T CA 0.341 62.419 62.100 -0.035 0.000 0.924 136 T CB 0.648 69.475 68.868 -0.068 0.000 1.136 136 T HN 0.899 nan 8.240 nan 0.000 0.506 137 G N 2.620 111.416 108.800 -0.006 0.000 2.180 137 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 137 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 137 G C -0.175 174.724 174.900 -0.002 0.000 0.989 137 G CA 0.507 45.610 45.100 0.005 0.000 0.692 137 G HN 1.156 nan 8.290 nan 0.000 0.526 138 N N -1.378 117.311 118.700 -0.018 0.000 2.242 138 N HA 0.793 5.532 4.740 -0.000 0.000 0.292 138 N C -0.715 174.796 175.510 0.002 0.000 1.125 138 N CA -1.250 51.798 53.050 -0.003 0.000 0.783 138 N CB 1.964 40.445 38.487 -0.009 0.000 1.558 138 N HN 0.199 nan 8.380 nan 0.000 0.472 139 L N 0.402 121.646 121.223 0.034 0.000 2.409 139 L HA 0.679 5.018 4.340 -0.000 0.000 0.255 139 L C -1.165 175.768 176.870 0.104 0.000 1.027 139 L CA -1.369 53.496 54.840 0.041 0.000 0.834 139 L CB 2.502 44.555 42.059 -0.009 0.000 1.426 139 L HN 0.383 nan 8.230 nan 0.000 0.411 140 V N 1.735 121.720 119.914 0.119 0.000 2.350 140 V HA 0.543 4.663 4.120 -0.000 0.000 0.285 140 V C -0.229 175.984 176.094 0.198 0.000 1.014 140 V CA -0.247 62.134 62.300 0.135 0.000 0.831 140 V CB 1.341 33.203 31.823 0.064 0.000 1.000 140 V HN 0.637 nan 8.190 nan 0.000 0.433 141 M N 3.555 123.298 119.600 0.238 0.000 2.530 141 M HA 0.849 5.329 4.480 -0.000 0.000 0.307 141 M C -0.439 175.984 176.300 0.206 0.000 1.161 141 M CA -0.584 54.844 55.300 0.214 0.000 0.903 141 M CB 2.639 35.305 32.600 0.111 0.000 1.711 141 M HN 0.626 nan 8.290 nan 0.000 0.451 142 A N 3.542 126.349 122.820 -0.022 0.000 2.319 142 A HA 0.814 5.134 4.320 -0.000 0.000 0.310 142 A C -1.173 175.914 177.584 -0.828 0.000 1.152 142 A CA -0.651 51.020 52.037 -0.611 0.000 0.783 142 A CB 0.783 19.284 19.000 -0.831 0.000 1.184 142 A HN 0.852 nan 8.150 nan 0.000 0.474 143 L N 2.532 123.200 121.223 -0.924 0.000 2.296 143 L HA 0.630 4.970 4.340 -0.000 0.000 0.286 143 L C -1.356 174.945 176.870 -0.949 0.000 1.023 143 L CA -0.300 54.129 54.840 -0.685 0.000 0.812 143 L CB 1.167 43.020 42.059 -0.342 0.000 1.223 143 L HN 0.672 nan 8.230 nan 0.000 0.421 144 F N 0.979 120.805 119.950 -0.207 0.000 2.518 144 F HA 0.378 4.905 4.527 -0.000 0.000 0.323 144 F C 0.235 175.933 175.800 -0.171 0.000 1.129 144 F CA -0.693 57.192 58.000 -0.191 0.000 0.920 144 F CB 1.327 40.230 39.000 -0.161 0.000 1.160 144 F HN 0.391 nan 8.300 nan 0.000 0.440 145 N N 2.306 121.036 118.700 0.050 0.000 2.434 145 N HA 0.308 5.048 4.740 -0.000 0.000 0.272 145 N C -0.999 174.626 175.510 0.191 0.000 1.040 145 N CA -0.507 52.566 53.050 0.038 0.000 0.956 145 N CB 0.852 39.362 38.487 0.038 0.000 1.108 145 N HN 0.694 nan 8.380 nan 0.000 0.481 146 H N -0.230 118.752 119.070 -0.147 0.000 2.710 146 H HA 0.163 4.719 4.556 -0.000 0.000 0.361 146 H C -0.353 174.902 175.328 -0.123 0.000 1.175 146 H CA -0.889 55.085 56.048 -0.123 0.000 1.206 146 H CB 1.855 31.462 29.762 -0.258 0.000 1.750 146 H HN 0.686 nan 8.280 nan 0.000 0.553 147 D N -0.828 119.709 120.400 0.229 0.000 2.520 147 D HA 0.083 4.723 4.640 -0.000 0.000 0.223 147 D C -0.396 176.096 176.300 0.319 0.000 1.186 147 D CA 0.007 54.151 54.000 0.240 0.000 0.821 147 D CB 0.643 41.580 40.800 0.229 0.000 1.072 147 D HN 0.203 nan 8.370 nan 0.000 0.518 148 T N 0.468 115.256 114.554 0.391 0.000 2.841 148 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 148 T C -0.115 174.739 174.700 0.257 0.000 0.991 148 T CA -0.711 61.595 62.100 0.344 0.000 0.966 148 T CB 1.757 70.820 68.868 0.326 0.000 0.962 148 T HN 0.202 nan 8.240 nan 0.000 0.438 149 S N 2.838 118.620 115.700 0.138 0.000 2.617 149 S HA 0.272 4.742 4.470 -0.000 0.000 0.259 149 S C 1.446 176.088 174.600 0.071 0.000 1.301 149 S CA -0.588 57.630 58.200 0.029 0.000 0.984 149 S CB 0.814 64.011 63.200 -0.005 0.000 0.954 149 S HN 0.745 nan 8.310 nan 0.000 0.572 150 R N 0.634 121.156 120.500 0.037 0.000 2.096 150 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 150 R C 0.504 176.840 176.300 0.059 0.000 1.127 150 R CA 1.807 57.938 56.100 0.052 0.000 0.968 150 R CB -0.464 29.859 30.300 0.038 0.000 0.861 150 R HN 0.891 nan 8.270 nan 0.000 0.440 151 D N 0.271 120.707 120.400 0.060 0.000 2.690 151 D HA -0.033 4.607 4.640 -0.000 0.000 0.236 151 D C -0.465 175.907 176.300 0.120 0.000 1.218 151 D CA -0.106 53.937 54.000 0.071 0.000 0.829 151 D CB 0.160 40.990 40.800 0.051 0.000 1.009 151 D HN 0.175 nan 8.370 nan 0.000 0.482 152 Q N -0.124 119.769 119.800 0.154 0.000 2.453 152 Q HA -0.158 4.181 4.340 -0.000 0.000 0.294 152 Q C -0.592 175.687 176.000 0.464 0.000 1.295 152 Q CA 0.995 56.955 55.803 0.261 0.000 0.853 152 Q CB -0.575 28.278 28.738 0.192 0.000 1.193 152 Q HN 0.533 nan 8.270 nan 0.000 0.461 153 E N -0.267 120.120 120.200 0.312 0.000 2.281 153 E HA 0.466 4.815 4.350 -0.000 0.000 0.262 153 E C -2.483 174.004 176.600 -0.188 0.000 0.933 153 E CA -2.321 54.154 56.400 0.126 0.000 0.809 153 E CB 1.070 30.793 29.700 0.037 0.000 1.242 153 E HN -0.086 nan 8.360 nan 0.000 0.418 154 P HA 0.087 nan 4.420 nan 0.000 0.271 154 P C -0.845 176.245 177.300 -0.349 0.000 1.226 154 P CA 0.252 62.824 63.100 -0.881 0.000 0.765 154 P CB 0.363 31.339 31.700 -1.206 0.000 0.835 155 Q N 3.022 122.745 119.800 -0.128 0.000 2.526 155 Q HA 0.310 4.649 4.340 -0.000 0.000 0.238 155 Q C -1.589 174.480 176.000 0.115 0.000 0.866 155 Q CA -0.847 54.934 55.803 -0.036 0.000 0.801 155 Q CB 0.932 29.648 28.738 -0.038 0.000 1.380 155 Q HN 0.264 nan 8.270 nan 0.000 0.446 156 L N 6.432 127.643 121.223 -0.020 0.000 2.433 156 L HA 0.328 4.667 4.340 -0.000 0.000 0.275 156 L C -0.954 175.876 176.870 -0.066 0.000 1.128 156 L CA 0.680 55.461 54.840 -0.098 0.000 0.875 156 L CB 0.102 41.992 42.059 -0.282 0.000 1.171 156 L HN 0.627 nan 8.230 nan 0.000 0.463 157 H N 1.589 120.592 119.070 -0.113 0.000 3.008 157 H HA 0.606 5.162 4.556 -0.000 0.000 0.354 157 H C -1.390 173.996 175.328 0.097 0.000 1.252 157 H CA -0.949 55.098 56.048 -0.000 0.000 1.117 157 H CB 1.300 31.026 29.762 -0.061 0.000 1.857 157 H HN 0.401 nan 8.280 nan 0.000 0.547 158 T N 2.015 116.650 114.554 0.133 0.000 2.841 158 T HA 0.227 4.577 4.350 -0.000 0.000 0.285 158 T C -0.666 174.030 174.700 -0.006 0.000 0.991 158 T CA -0.653 61.470 62.100 0.038 0.000 0.966 158 T CB 0.753 69.688 68.868 0.111 0.000 0.962 158 T HN 0.467 nan 8.240 nan 0.000 0.438 159 H N 2.031 121.150 119.070 0.082 0.000 2.705 159 H HA 0.473 5.029 4.556 -0.000 0.000 0.291 159 H C -0.056 175.335 175.328 0.104 0.000 1.085 159 H CA -0.414 55.730 56.048 0.160 0.000 1.357 159 H CB 0.972 30.888 29.762 0.257 0.000 1.419 159 H HN 0.710 nan 8.280 nan 0.000 0.462 160 A N 5.321 128.267 122.820 0.210 0.000 2.478 160 A HA 0.297 4.617 4.320 -0.000 0.000 0.327 160 A C 0.206 177.873 177.584 0.139 0.000 1.431 160 A CA -0.614 51.513 52.037 0.149 0.000 1.014 160 A CB -0.231 18.935 19.000 0.277 0.000 1.143 160 A HN 0.446 nan 8.150 nan 0.000 0.532 161 V N 3.852 123.824 119.914 0.095 0.000 2.405 161 V HA 0.122 4.241 4.120 -0.000 0.000 0.264 161 V C 0.125 176.339 176.094 0.200 0.000 1.048 161 V CA -0.120 62.271 62.300 0.151 0.000 0.966 161 V CB 1.004 32.953 31.823 0.209 0.000 1.015 161 V HN 0.515 nan 8.190 nan 0.000 0.477 162 V N 5.724 125.773 119.914 0.225 0.000 2.304 162 V HA 0.512 4.632 4.120 -0.000 0.000 0.269 162 V C 0.831 177.053 176.094 0.214 0.000 1.036 162 V CA -0.586 61.855 62.300 0.234 0.000 0.840 162 V CB 1.018 33.026 31.823 0.307 0.000 1.036 162 V HN 0.959 nan 8.190 nan 0.000 0.466 163 A N 3.846 126.770 122.820 0.172 0.000 2.520 163 A HA 0.127 4.447 4.320 -0.000 0.000 0.235 163 A C 0.830 178.466 177.584 0.086 0.000 1.065 163 A CA 0.000 52.102 52.037 0.108 0.000 0.764 163 A CB -0.148 18.914 19.000 0.103 0.000 1.002 163 A HN 0.854 nan 8.150 nan 0.000 0.502 164 N N 0.496 119.220 118.700 0.039 0.000 3.193 164 N HA 0.281 5.021 4.740 -0.000 0.000 0.312 164 N C -0.614 174.976 175.510 0.133 0.000 1.261 164 N CA 0.576 53.644 53.050 0.029 0.000 1.208 164 N CB -0.537 37.834 38.487 -0.192 0.000 1.471 164 N HN 0.833 nan 8.380 nan 0.000 0.548 165 V N -1.998 117.991 119.914 0.125 0.000 3.048 165 V HA 0.807 4.927 4.120 -0.000 0.000 0.303 165 V C -0.641 175.598 176.094 0.242 0.000 1.214 165 V CA -0.717 61.698 62.300 0.192 0.000 0.984 165 V CB 1.659 33.553 31.823 0.118 0.000 1.054 165 V HN 0.112 nan 8.190 nan 0.000 0.430 166 T N 2.280 117.039 114.554 0.341 0.000 3.291 166 T HA 0.362 4.712 4.350 -0.000 0.000 0.344 166 T C -1.210 173.551 174.700 0.101 0.000 1.293 166 T CA -0.293 61.944 62.100 0.229 0.000 1.108 166 T CB 1.903 70.786 68.868 0.026 0.000 1.231 166 T HN 1.205 nan 8.240 nan 0.000 0.474 167 Q N 2.917 122.548 119.800 -0.281 0.000 2.304 167 Q HA 0.303 4.643 4.340 -0.000 0.000 0.260 167 Q C -0.829 175.039 176.000 -0.221 0.000 0.965 167 Q CA -0.328 55.092 55.803 -0.639 0.000 0.898 167 Q CB 0.486 28.506 28.738 -1.196 0.000 1.196 167 Q HN 0.728 nan 8.270 nan 0.000 0.402 168 H N 5.190 124.098 119.070 -0.269 0.000 2.744 168 H HA 0.164 4.720 4.556 -0.000 0.000 0.339 168 H C -0.476 174.762 175.328 -0.151 0.000 1.004 168 H CA -0.766 55.189 56.048 -0.156 0.000 1.257 168 H CB 0.734 30.446 29.762 -0.084 0.000 1.552 168 H HN 0.865 nan 8.280 nan 0.000 0.522 169 N N 3.707 122.251 118.700 -0.260 0.000 2.701 169 N HA -0.244 4.495 4.740 -0.000 0.000 0.250 169 N C 1.153 176.527 175.510 -0.227 0.000 1.046 169 N CA 1.623 54.502 53.050 -0.285 0.000 0.733 169 N CB -1.151 37.085 38.487 -0.419 0.000 0.973 169 N HN 1.079 nan 8.380 nan 0.000 0.541 170 G N -1.041 107.618 108.800 -0.234 0.000 2.420 170 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.221 170 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.221 170 G C -0.099 174.621 174.900 -0.300 0.000 1.117 170 G CA 0.291 45.245 45.100 -0.244 0.000 0.657 170 G HN 0.492 nan 8.290 nan 0.000 0.512 171 E N -0.073 120.002 120.200 -0.209 0.000 2.392 171 E HA 0.305 4.655 4.350 -0.000 0.000 0.264 171 E C -0.662 175.843 176.600 -0.158 0.000 1.024 171 E CA -0.435 55.894 56.400 -0.119 0.000 0.903 171 E CB 0.451 30.136 29.700 -0.024 0.000 0.963 171 E HN 0.396 nan 8.360 nan 0.000 0.432 172 W N 3.398 124.711 121.300 0.021 0.000 2.311 172 W HA 0.212 4.872 4.660 -0.000 0.000 0.317 172 W C 0.307 176.847 176.519 0.036 0.000 1.065 172 W CA -0.412 56.946 57.345 0.022 0.000 1.364 172 W CB 0.621 30.081 29.460 -0.000 0.000 1.233 172 W HN 0.167 nan 8.180 nan 0.000 0.409 173 K N 1.448 122.002 120.400 0.257 0.000 2.258 173 K HA 0.562 4.882 4.320 -0.000 0.000 0.236 173 K C 0.142 176.852 176.600 0.182 0.000 1.008 173 K CA -1.036 55.362 56.287 0.186 0.000 0.869 173 K CB 1.470 34.046 32.500 0.128 0.000 1.171 173 K HN 0.031 nan 8.250 nan 0.000 0.447 174 T N 1.027 115.668 114.554 0.145 0.000 2.899 174 T HA 0.157 4.507 4.350 -0.000 0.000 0.295 174 T C 1.396 176.152 174.700 0.093 0.000 1.033 174 T CA -0.192 61.986 62.100 0.130 0.000 1.084 174 T CB 0.424 69.358 68.868 0.111 0.000 0.979 174 T HN 0.380 nan 8.240 nan 0.000 0.532 175 L N 1.533 122.814 121.223 0.096 0.000 2.168 175 L HA 0.093 4.433 4.340 -0.000 0.000 0.203 175 L C 1.808 178.778 176.870 0.167 0.000 1.078 175 L CA 0.225 55.123 54.840 0.095 0.000 0.780 175 L CB -0.299 41.810 42.059 0.084 0.000 0.939 175 L HN 0.633 nan 8.230 nan 0.000 0.451 176 S N -1.523 114.285 115.700 0.180 0.000 2.640 176 S HA 0.354 4.824 4.470 -0.000 0.000 0.262 176 S C 0.145 174.805 174.600 0.100 0.000 1.232 176 S CA -0.525 57.778 58.200 0.171 0.000 0.988 176 S CB 1.608 64.895 63.200 0.144 0.000 1.034 176 S HN 0.068 nan 8.310 nan 0.000 0.569 177 S N -0.000 115.750 115.700 0.084 0.000 2.599 177 S HA 0.275 4.745 4.470 -0.000 0.000 0.269 177 S C -0.677 173.951 174.600 0.046 0.000 1.135 177 S CA -0.550 57.686 58.200 0.059 0.000 1.027 177 S CB 0.487 63.721 63.200 0.058 0.000 1.129 177 S HN 0.796 nan 8.310 nan 0.000 0.458 178 D N 3.021 123.442 120.400 0.035 0.000 2.392 178 D HA -0.003 4.637 4.640 -0.000 0.000 0.228 178 D C 0.151 176.466 176.300 0.024 0.000 1.003 178 D CA 0.539 54.554 54.000 0.026 0.000 0.917 178 D CB 0.014 40.826 40.800 0.020 0.000 0.890 178 D HN 0.341 nan 8.370 nan 0.000 0.532 179 K N 0.903 121.319 120.400 0.028 0.000 2.266 179 K HA 0.249 4.569 4.320 -0.000 0.000 0.274 179 K C -0.590 176.023 176.600 0.022 0.000 1.090 179 K CA -0.728 55.572 56.287 0.023 0.000 0.925 179 K CB 1.997 34.512 32.500 0.024 0.000 1.225 179 K HN -0.054 nan 8.250 nan 0.000 0.458 180 V N 3.657 123.581 119.914 0.017 0.000 2.500 180 V HA -0.033 4.087 4.120 -0.000 0.000 0.267 180 V C 0.960 177.062 176.094 0.012 0.000 0.977 180 V CA 0.595 62.903 62.300 0.013 0.000 1.151 180 V CB -0.705 31.122 31.823 0.007 0.000 1.013 180 V HN 1.014 nan 8.190 nan 0.000 0.467 181 G N 4.231 113.040 108.800 0.015 0.000 2.871 181 G HA2 0.415 4.375 3.960 -0.000 0.000 0.282 181 G HA3 0.415 4.375 3.960 -0.000 0.000 0.282 181 G C -0.556 174.352 174.900 0.014 0.000 1.212 181 G CA -1.077 44.032 45.100 0.014 0.000 0.812 181 G HN 0.450 nan 8.290 nan 0.000 0.547 182 K N 0.450 120.859 120.400 0.015 0.000 2.505 182 K HA 0.179 4.498 4.320 -0.000 0.000 0.272 182 K C 0.493 177.104 176.600 0.019 0.000 0.963 182 K CA 0.937 57.232 56.287 0.015 0.000 0.932 182 K CB 0.017 32.527 32.500 0.016 0.000 0.924 182 K HN 0.612 nan 8.250 nan 0.000 0.520 183 T N -0.610 113.954 114.554 0.016 0.000 2.814 183 T HA 0.346 4.695 4.350 -0.000 0.000 0.297 183 T C 0.626 175.346 174.700 0.034 0.000 0.956 183 T CA -0.736 61.375 62.100 0.019 0.000 1.123 183 T CB 1.301 70.174 68.868 0.007 0.000 0.902 183 T HN 0.600 nan 8.240 nan 0.000 0.528 184 G N 1.598 110.429 108.800 0.052 0.000 2.849 184 G HA2 0.437 4.397 3.960 -0.000 0.000 0.174 184 G HA3 0.437 4.397 3.960 -0.000 0.000 0.174 184 G C 0.289 175.251 174.900 0.104 0.000 1.370 184 G CA -0.921 44.232 45.100 0.088 0.000 1.040 184 G HN 0.594 nan 8.290 nan 0.000 0.582 185 F N 0.083 120.029 119.950 -0.005 0.000 2.015 185 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 185 F C 2.368 178.107 175.800 -0.101 0.000 1.141 185 F CA 2.099 60.072 58.000 -0.044 0.000 1.192 185 F CB -0.355 38.615 39.000 -0.049 0.000 0.957 185 F HN 0.130 nan 8.300 nan 0.000 0.491 186 I N 0.758 121.107 120.570 -0.367 0.000 2.454 186 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 186 I C 1.954 178.000 176.117 -0.118 0.000 1.156 186 I CA 1.382 62.368 61.300 -0.523 0.000 1.433 186 I CB -0.682 37.036 38.000 -0.468 0.000 1.082 186 I HN 0.200 nan 8.210 nan 0.000 0.432 187 E N 0.408 120.590 120.200 -0.031 0.000 2.110 187 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 187 E C 1.950 178.558 176.600 0.012 0.000 0.988 187 E CA 1.094 57.511 56.400 0.027 0.000 0.804 187 E CB -0.362 29.340 29.700 0.003 0.000 0.745 187 E HN 0.484 nan 8.360 nan 0.000 0.458 188 N N -0.197 118.464 118.700 -0.064 0.000 2.354 188 N HA -0.059 4.680 4.740 -0.000 0.000 0.179 188 N C 1.671 177.148 175.510 -0.054 0.000 1.021 188 N CA 0.556 53.576 53.050 -0.050 0.000 0.887 188 N CB 0.183 38.651 38.487 -0.032 0.000 0.974 188 N HN 0.041 nan 8.380 nan 0.000 0.437 189 V N 0.691 120.464 119.914 -0.234 0.000 2.307 189 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 189 V C 1.764 177.812 176.094 -0.077 0.000 1.045 189 V CA 1.353 63.524 62.300 -0.214 0.000 1.024 189 V CB -0.693 30.736 31.823 -0.657 0.000 0.651 189 V HN 0.200 nan 8.190 nan 0.000 0.449 190 Y N 0.673 120.890 120.300 -0.139 0.000 2.114 190 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 190 Y C 2.531 178.397 175.900 -0.056 0.000 1.165 190 Y CA 1.802 59.851 58.100 -0.085 0.000 1.148 190 Y CB -0.639 37.768 38.460 -0.088 0.000 0.972 190 Y HN 0.214 nan 8.280 nan 0.000 0.504 191 A N -0.407 122.479 122.820 0.110 0.000 2.186 191 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 191 A C 1.416 178.987 177.584 -0.022 0.000 1.159 191 A CA 1.702 53.758 52.037 0.032 0.000 0.680 191 A CB -0.390 18.616 19.000 0.008 0.000 0.787 191 A HN 0.499 nan 8.150 nan 0.000 0.467 192 N N -1.265 117.420 118.700 -0.026 0.000 2.299 192 N HA 0.050 4.790 4.740 -0.000 0.000 0.246 192 N C 1.153 176.616 175.510 -0.079 0.000 1.254 192 N CA 0.202 53.154 53.050 -0.163 0.000 0.879 192 N CB 0.482 38.726 38.487 -0.405 0.000 1.214 192 N HN 0.720 nan 8.380 nan 0.000 0.510 193 Q N 0.712 120.516 119.800 0.007 0.000 2.077 193 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 193 Q C 1.372 177.360 176.000 -0.021 0.000 0.989 193 Q CA 1.783 57.593 55.803 0.011 0.000 0.853 193 Q CB 0.107 28.816 28.738 -0.049 0.000 0.907 193 Q HN 0.176 nan 8.270 nan 0.000 0.418 194 I N 0.895 121.403 120.570 -0.104 0.000 2.179 194 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 194 I C 2.386 178.450 176.117 -0.090 0.000 1.088 194 I CA 1.486 62.684 61.300 -0.171 0.000 1.357 194 I CB -1.005 36.800 38.000 -0.326 0.000 1.051 194 I HN 0.294 nan 8.210 nan 0.000 0.409 195 A N 0.182 122.918 122.820 -0.140 0.000 1.865 195 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 195 A C 2.334 179.861 177.584 -0.094 0.000 1.191 195 A CA 1.814 53.749 52.037 -0.170 0.000 0.623 195 A CB -1.330 17.463 19.000 -0.345 0.000 0.826 195 A HN 0.389 nan 8.150 nan 0.000 0.444 196 F N 0.110 120.075 119.950 0.024 0.000 2.171 196 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 196 F C 2.687 178.597 175.800 0.185 0.000 1.090 196 F CA 0.742 58.792 58.000 0.084 0.000 1.293 196 F CB -0.501 38.527 39.000 0.048 0.000 1.013 196 F HN 0.344 nan 8.300 nan 0.000 0.486 197 G N -0.020 108.955 108.800 0.291 0.000 2.422 197 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 197 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 197 G C 1.698 176.789 174.900 0.318 0.000 1.146 197 G CA 0.511 45.775 45.100 0.273 0.000 0.769 197 G HN 0.247 nan 8.290 nan 0.000 0.547 198 R N -0.387 120.246 120.500 0.222 0.000 2.115 198 R HA 0.208 4.548 4.340 -0.000 0.000 0.226 198 R C 2.563 179.016 176.300 0.255 0.000 1.100 198 R CA 0.343 56.575 56.100 0.219 0.000 0.980 198 R CB -0.324 30.063 30.300 0.145 0.000 0.875 198 R HN 0.308 nan 8.270 nan 0.000 0.445 199 L N -0.394 120.994 121.223 0.275 0.000 1.994 199 L HA -0.243 4.096 4.340 -0.000 0.000 0.208 199 L C 2.453 179.575 176.870 0.420 0.000 1.071 199 L CA 1.602 56.649 54.840 0.346 0.000 0.745 199 L CB -0.670 41.543 42.059 0.256 0.000 0.892 199 L HN 0.197 nan 8.230 nan 0.000 0.431 200 Y N 0.907 121.391 120.300 0.306 0.000 2.097 200 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 200 Y C 2.882 178.933 175.900 0.251 0.000 1.152 200 Y CA 1.912 60.160 58.100 0.246 0.000 1.136 200 Y CB -0.393 38.221 38.460 0.256 0.000 0.975 200 Y HN -0.026 nan 8.280 nan 0.000 0.498 201 R N -0.114 120.488 120.500 0.169 0.000 2.083 201 R HA -0.216 4.123 4.340 -0.000 0.000 0.237 201 R C 2.119 178.566 176.300 0.246 0.000 1.137 201 R CA 2.002 58.196 56.100 0.157 0.000 0.951 201 R CB -0.274 30.218 30.300 0.320 0.000 0.851 201 R HN 0.321 nan 8.270 nan 0.000 0.434 202 E N 0.166 120.481 120.200 0.193 0.000 2.216 202 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 202 E C 1.536 178.135 176.600 -0.002 0.000 0.988 202 E CA 0.978 57.445 56.400 0.112 0.000 0.834 202 E CB 0.115 29.881 29.700 0.110 0.000 0.772 202 E HN 0.072 nan 8.360 nan 0.000 0.479 203 K N 0.237 120.620 120.400 -0.028 0.000 2.167 203 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 203 K C 1.880 178.393 176.600 -0.145 0.000 1.052 203 K CA 0.634 56.817 56.287 -0.173 0.000 0.956 203 K CB -0.416 31.926 32.500 -0.262 0.000 0.735 203 K HN 0.184 nan 8.250 nan 0.000 0.451 204 L N 0.642 121.789 121.223 -0.127 0.000 2.056 204 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 204 L C 2.137 179.047 176.870 0.066 0.000 1.078 204 L CA 1.897 56.713 54.840 -0.040 0.000 0.749 204 L CB -0.484 41.522 42.059 -0.089 0.000 0.901 204 L HN 0.267 nan 8.230 nan 0.000 0.433 205 K N 0.449 120.863 120.400 0.023 0.000 2.044 205 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 205 K C 1.830 178.268 176.600 -0.271 0.000 1.049 205 K CA 1.841 57.891 56.287 -0.394 0.000 0.927 205 K CB -0.085 32.087 32.500 -0.548 0.000 0.713 205 K HN 0.339 nan 8.250 nan 0.000 0.443 206 E N 0.072 120.165 120.200 -0.178 0.000 2.033 206 E HA -0.268 4.081 4.350 -0.000 0.000 0.199 206 E C 2.298 178.832 176.600 -0.110 0.000 1.011 206 E CA 1.946 58.258 56.400 -0.147 0.000 0.815 206 E CB -0.098 29.513 29.700 -0.148 0.000 0.755 206 E HN 0.423 nan 8.360 nan 0.000 0.451 207 Q N 0.061 119.809 119.800 -0.085 0.000 2.084 207 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 207 Q C 2.347 178.348 176.000 0.002 0.000 0.978 207 Q CA 1.250 57.029 55.803 -0.040 0.000 0.844 207 Q CB 0.002 28.724 28.738 -0.027 0.000 0.898 207 Q HN 0.138 nan 8.270 nan 0.000 0.426 208 V N 1.452 121.369 119.914 0.006 0.000 2.343 208 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 208 V C 1.914 178.053 176.094 0.075 0.000 1.051 208 V CA 2.001 64.341 62.300 0.067 0.000 1.036 208 V CB -0.462 31.396 31.823 0.058 0.000 0.654 208 V HN 0.382 nan 8.190 nan 0.000 0.451 209 E N 0.222 120.395 120.200 -0.046 0.000 2.152 209 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 209 E C 2.284 178.866 176.600 -0.030 0.000 0.983 209 E CA 1.100 57.471 56.400 -0.048 0.000 0.818 209 E CB -0.292 29.335 29.700 -0.122 0.000 0.758 209 E HN 0.599 nan 8.360 nan 0.000 0.467 210 A N 1.242 124.043 122.820 -0.032 0.000 2.019 210 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 210 A C 2.100 179.674 177.584 -0.018 0.000 1.164 210 A CA 0.838 52.855 52.037 -0.032 0.000 0.644 210 A CB -0.455 18.524 19.000 -0.035 0.000 0.805 210 A HN 0.138 nan 8.150 nan 0.000 0.449 211 L N -1.822 119.414 121.223 0.022 0.000 2.478 211 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 211 L C 1.813 178.635 176.870 -0.080 0.000 1.140 211 L CA 0.715 55.567 54.840 0.020 0.000 0.842 211 L CB -0.155 41.992 42.059 0.147 0.000 0.953 211 L HN 0.588 nan 8.230 nan 0.000 0.452 212 G N -1.961 106.793 108.800 -0.076 0.000 2.192 212 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.193 212 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.193 212 G C 0.027 174.813 174.900 -0.191 0.000 0.999 212 G CA -0.638 44.367 45.100 -0.158 0.000 0.659 212 G HN 0.180 nan 8.290 nan 0.000 0.503 213 Y N 1.563 121.820 120.300 -0.073 0.000 2.326 213 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 213 Y C 1.145 177.006 175.900 -0.066 0.000 1.240 213 Y CA 0.043 58.102 58.100 -0.068 0.000 1.365 213 Y CB 0.597 39.064 38.460 0.011 0.000 1.289 213 Y HN 0.176 nan 8.280 nan 0.000 0.548 214 E N 0.599 120.893 120.200 0.155 0.000 2.222 214 E HA 0.444 4.794 4.350 -0.000 0.000 0.272 214 E C -0.801 175.854 176.600 0.093 0.000 0.982 214 E CA -0.727 55.717 56.400 0.074 0.000 0.842 214 E CB 1.636 31.377 29.700 0.069 0.000 1.144 214 E HN 0.637 nan 8.360 nan 0.000 0.397 215 T N -1.147 113.404 114.554 -0.004 0.000 2.903 215 T HA 0.532 4.882 4.350 -0.000 0.000 0.299 215 T C -0.908 173.807 174.700 0.025 0.000 1.093 215 T CA -1.102 60.992 62.100 -0.009 0.000 1.002 215 T CB 1.881 70.508 68.868 -0.401 0.000 1.127 215 T HN 0.585 nan 8.240 nan 0.000 0.488 216 E N 0.803 121.077 120.200 0.123 0.000 2.331 216 E HA 0.571 4.920 4.350 -0.000 0.000 0.275 216 E C -1.409 175.293 176.600 0.170 0.000 0.895 216 E CA -1.176 55.287 56.400 0.106 0.000 0.753 216 E CB 2.096 31.854 29.700 0.097 0.000 1.216 216 E HN 0.452 nan 8.360 nan 0.000 0.434 217 V N 3.139 123.129 119.914 0.127 0.000 2.637 217 V HA 0.020 4.140 4.120 -0.000 0.000 0.296 217 V C 0.592 176.754 176.094 0.114 0.000 1.046 217 V CA -0.011 62.379 62.300 0.149 0.000 1.066 217 V CB 1.223 33.104 31.823 0.097 0.000 0.968 217 V HN 0.765 nan 8.190 nan 0.000 0.483 218 V N 2.961 122.942 119.914 0.112 0.000 3.539 218 V HA 0.468 4.588 4.120 -0.000 0.000 0.262 218 V C 0.900 177.015 176.094 0.035 0.000 1.381 218 V CA 1.161 63.500 62.300 0.065 0.000 1.060 218 V CB 0.725 32.585 31.823 0.061 0.000 0.842 218 V HN 0.988 nan 8.190 nan 0.000 0.445 219 G N -0.651 108.171 108.800 0.035 0.000 2.947 219 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 219 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 219 G C -1.146 173.735 174.900 -0.032 0.000 1.243 219 G CA -0.670 44.430 45.100 -0.001 0.000 0.802 219 G HN 0.074 nan 8.290 nan 0.000 0.560 220 K N 0.430 120.765 120.400 -0.108 0.000 2.168 220 K HA 0.322 4.642 4.320 -0.000 0.000 0.258 220 K C -0.356 176.099 176.600 -0.243 0.000 1.010 220 K CA -0.430 55.673 56.287 -0.308 0.000 0.929 220 K CB 0.271 32.420 32.500 -0.584 0.000 0.998 220 K HN 0.612 nan 8.250 nan 0.000 0.479 221 H N -0.252 118.852 119.070 0.057 0.000 2.756 221 H HA -0.161 4.395 4.556 -0.000 0.000 0.315 221 H C 0.925 176.315 175.328 0.103 0.000 1.210 221 H CA 0.799 56.889 56.048 0.070 0.000 1.150 221 H CB -2.090 27.710 29.762 0.064 0.000 1.463 221 H HN 1.150 nan 8.280 nan 0.000 0.427 222 G N -0.212 108.688 108.800 0.168 0.000 2.180 222 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.263 222 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.263 222 G C 0.615 175.681 174.900 0.277 0.000 0.989 222 G CA 0.621 45.846 45.100 0.208 0.000 0.692 222 G HN 0.705 nan 8.290 nan 0.000 0.526 223 M N 1.478 121.186 119.600 0.181 0.000 2.338 223 M HA 0.393 4.873 4.480 -0.000 0.000 0.360 223 M C 0.902 177.305 176.300 0.172 0.000 1.547 223 M CA 0.324 55.688 55.300 0.107 0.000 1.001 223 M CB -0.039 32.589 32.600 0.046 0.000 2.008 223 M HN 0.466 nan 8.290 nan 0.000 0.464 224 W N 4.248 125.573 121.300 0.043 0.000 3.017 224 W HA 0.776 5.436 4.660 -0.000 0.000 0.341 224 W C -1.283 175.247 176.519 0.019 0.000 1.180 224 W CA -0.853 56.508 57.345 0.027 0.000 1.097 224 W CB 1.019 30.494 29.460 0.025 0.000 1.468 224 W HN 0.458 nan 8.180 nan 0.000 0.584 225 E N 0.728 121.191 120.200 0.438 0.000 2.430 225 E HA 0.360 4.710 4.350 -0.000 0.000 0.279 225 E C -0.835 176.014 176.600 0.414 0.000 1.003 225 E CA -1.117 55.440 56.400 0.261 0.000 0.801 225 E CB 2.773 32.522 29.700 0.082 0.000 1.313 225 E HN 0.390 nan 8.360 nan 0.000 0.459 226 M N 1.806 121.588 119.600 0.302 0.000 2.211 226 M HA 0.314 4.793 4.480 -0.000 0.000 0.356 226 M C -2.275 174.163 176.300 0.229 0.000 1.216 226 M CA -1.651 53.833 55.300 0.308 0.000 1.134 226 M CB 0.394 33.188 32.600 0.322 0.000 1.564 226 M HN -0.092 nan 8.290 nan 0.000 0.463 227 P HA 0.198 nan 4.420 nan 0.000 0.276 227 P C 0.696 178.122 177.300 0.211 0.000 1.243 227 P CA 0.479 63.694 63.100 0.192 0.000 0.768 227 P CB 0.769 32.577 31.700 0.181 0.000 0.856 228 G N 1.590 110.426 108.800 0.060 0.000 2.238 228 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.217 228 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.217 228 G C -0.010 174.678 174.900 -0.354 0.000 0.996 228 G CA -0.290 44.804 45.100 -0.010 0.000 0.632 228 G HN 0.507 nan 8.290 nan 0.000 0.503 229 V N 2.380 122.003 119.914 -0.485 0.000 2.508 229 V HA 0.335 4.454 4.120 -0.000 0.000 0.281 229 V C -1.150 174.619 176.094 -0.542 0.000 1.041 229 V CA -0.569 61.233 62.300 -0.830 0.000 1.016 229 V CB 1.278 32.776 31.823 -0.541 0.000 0.984 229 V HN 0.117 nan 8.190 nan 0.000 0.478 230 P HA 0.008 nan 4.420 nan 0.000 0.272 230 P C 1.227 178.476 177.300 -0.085 0.000 1.542 230 P CA 0.328 63.272 63.100 -0.259 0.000 0.846 230 P CB -0.123 31.464 31.700 -0.188 0.000 1.782 231 V N 0.367 120.217 119.914 -0.107 0.000 2.370 231 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 231 V C 2.007 178.102 176.094 0.002 0.000 1.068 231 V CA 2.074 64.354 62.300 -0.033 0.000 1.061 231 V CB -0.826 30.955 31.823 -0.070 0.000 0.656 231 V HN 0.324 nan 8.190 nan 0.000 0.455 232 E N 0.996 121.170 120.200 -0.042 0.000 2.110 232 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 232 E C 2.127 178.664 176.600 -0.106 0.000 0.988 232 E CA 1.342 57.707 56.400 -0.058 0.000 0.804 232 E CB -0.693 28.971 29.700 -0.061 0.000 0.745 232 E HN 0.607 nan 8.360 nan 0.000 0.458 233 A N -0.037 122.681 122.820 -0.169 0.000 2.216 233 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 233 A C 0.445 177.585 177.584 -0.739 0.000 1.160 233 A CA 0.592 52.382 52.037 -0.412 0.000 0.725 233 A CB -0.363 18.347 19.000 -0.483 0.000 0.784 233 A HN 0.207 nan 8.150 nan 0.000 0.472 234 F N -0.287 119.603 119.950 -0.100 0.000 2.627 234 F HA 0.459 4.986 4.527 -0.000 0.000 0.329 234 F C 0.756 176.493 175.800 -0.105 0.000 1.378 234 F CA 0.396 58.321 58.000 -0.125 0.000 1.134 234 F CB -0.029 38.840 39.000 -0.218 0.000 1.229 234 F HN 0.143 nan 8.300 nan 0.000 0.537 268 V N 1.451 121.378 119.914 0.022 0.000 2.928 268 V HA -0.118 4.002 4.120 -0.000 0.000 0.307 268 V C 0.852 176.875 176.094 -0.118 0.000 1.105 268 V CA 0.670 62.937 62.300 -0.055 0.000 1.223 268 V CB 0.660 32.440 31.823 -0.072 0.000 0.930 268 V HN 0.637 nan 8.190 nan 0.000 0.499 269 D N 5.093 125.399 120.400 -0.157 0.000 2.347 269 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 269 D C -1.713 174.404 176.300 -0.305 0.000 1.149 269 D CA -2.009 51.853 54.000 -0.230 0.000 0.850 269 D CB 1.977 42.662 40.800 -0.191 0.000 1.061 269 D HN 0.196 nan 8.370 nan 0.000 0.487 270 P HA -0.130 nan 4.420 nan 0.000 0.216 270 P C 1.064 178.094 177.300 -0.450 0.000 1.150 270 P CA 0.954 63.761 63.100 -0.487 0.000 0.843 270 P CB 0.450 31.722 31.700 -0.714 0.000 0.787 271 E N -0.793 119.105 120.200 -0.503 0.000 2.077 271 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 271 E C 1.870 178.368 176.600 -0.170 0.000 0.989 271 E CA 0.922 57.189 56.400 -0.221 0.000 0.800 271 E CB -0.302 29.293 29.700 -0.175 0.000 0.746 271 E HN 0.066 nan 8.360 nan 0.000 0.452 272 I N 1.457 121.907 120.570 -0.200 0.000 2.163 272 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 272 I C 2.454 178.440 176.117 -0.219 0.000 1.085 272 I CA 1.473 62.675 61.300 -0.163 0.000 1.347 272 I CB -1.302 36.609 38.000 -0.148 0.000 1.044 272 I HN 0.134 nan 8.210 nan 0.000 0.408 273 K N 0.644 120.845 120.400 -0.331 0.000 2.032 273 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 273 K C 2.246 178.366 176.600 -0.800 0.000 1.048 273 K CA 1.902 57.844 56.287 -0.576 0.000 0.927 273 K CB -0.170 31.935 32.500 -0.659 0.000 0.712 273 K HN 0.060 nan 8.250 nan 0.000 0.441 274 M N 0.870 120.149 119.600 -0.534 0.000 2.132 274 M HA -0.035 4.444 4.480 -0.000 0.000 0.263 274 M C 1.888 178.155 176.300 -0.055 0.000 1.065 274 M CA 1.782 56.926 55.300 -0.261 0.000 1.122 274 M CB -0.444 32.149 32.600 -0.011 0.000 1.365 274 M HN 0.238 nan 8.290 nan 0.000 0.411 275 A N -0.234 122.545 122.820 -0.069 0.000 1.877 275 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 275 A C 2.061 179.662 177.584 0.030 0.000 1.186 275 A CA 2.054 54.091 52.037 0.000 0.000 0.620 275 A CB -0.905 18.083 19.000 -0.020 0.000 0.822 275 A HN 0.670 nan 8.150 nan 0.000 0.443 276 E N -1.143 119.040 120.200 -0.029 0.000 2.051 276 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 276 E C 1.901 178.634 176.600 0.223 0.000 0.991 276 E CA 1.256 57.682 56.400 0.042 0.000 0.799 276 E CB -0.255 29.433 29.700 -0.019 0.000 0.748 276 E HN 0.837 nan 8.360 nan 0.000 0.449 277 W N 0.366 121.760 121.300 0.157 0.000 2.338 277 W HA -0.144 4.516 4.660 -0.000 0.000 0.304 277 W C 2.121 178.800 176.519 0.268 0.000 1.212 277 W CA 0.725 58.242 57.345 0.287 0.000 1.264 277 W CB -0.773 28.811 29.460 0.207 0.000 1.142 277 W HN 0.171 nan 8.180 nan 0.000 0.512 278 M N -0.051 119.782 119.600 0.388 0.000 2.296 278 M HA -0.163 4.317 4.480 -0.000 0.000 0.265 278 M C 2.024 178.455 176.300 0.218 0.000 1.064 278 M CA 1.395 56.856 55.300 0.267 0.000 1.109 278 M CB -1.687 31.023 32.600 0.182 0.000 1.396 278 M HN 0.249 nan 8.290 nan 0.000 0.430 279 Q N -0.221 119.692 119.800 0.189 0.000 2.083 279 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 279 Q C 1.971 178.051 176.000 0.133 0.000 0.969 279 Q CA 2.102 57.983 55.803 0.131 0.000 0.838 279 Q CB -0.038 28.755 28.738 0.092 0.000 0.900 279 Q HN 0.491 nan 8.270 nan 0.000 0.436 280 T N -0.305 114.347 114.554 0.163 0.000 2.995 280 T HA -0.052 4.297 4.350 -0.000 0.000 0.269 280 T C 1.758 176.538 174.700 0.133 0.000 1.091 280 T CA 0.472 62.616 62.100 0.073 0.000 1.128 280 T CB -0.154 68.671 68.868 -0.072 0.000 0.891 280 T HN 0.379 nan 8.240 nan 0.000 0.492 281 L N 0.115 121.539 121.223 0.335 0.000 2.027 281 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 281 L C 2.658 179.671 176.870 0.238 0.000 1.074 281 L CA 1.711 56.784 54.840 0.387 0.000 0.745 281 L CB -0.346 41.933 42.059 0.366 0.000 0.898 281 L HN 0.307 nan 8.230 nan 0.000 0.433 282 K N -0.007 120.501 120.400 0.179 0.000 2.032 282 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 282 K C 1.838 178.499 176.600 0.102 0.000 1.048 282 K CA 1.913 58.276 56.287 0.127 0.000 0.927 282 K CB -0.202 32.357 32.500 0.098 0.000 0.712 282 K HN 0.315 nan 8.250 nan 0.000 0.441 283 E N 0.003 120.250 120.200 0.079 0.000 2.233 283 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 283 E C 1.933 178.562 176.600 0.049 0.000 1.004 283 E CA 1.853 58.281 56.400 0.047 0.000 0.819 283 E CB -0.144 29.567 29.700 0.018 0.000 0.738 283 E HN 0.500 nan 8.360 nan 0.000 0.478 284 T N -3.665 110.933 114.554 0.073 0.000 2.995 284 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 284 T C 1.750 176.520 174.700 0.118 0.000 1.091 284 T CA 0.771 62.919 62.100 0.080 0.000 1.128 284 T CB -0.001 68.927 68.868 0.101 0.000 0.891 284 T HN 0.309 nan 8.240 nan 0.000 0.492 285 G N 1.042 109.919 108.800 0.127 0.000 2.184 285 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 285 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 285 G C -0.015 174.975 174.900 0.149 0.000 0.975 285 G CA 0.111 45.278 45.100 0.111 0.000 0.642 285 G HN 0.818 nan 8.290 nan 0.000 0.536 286 F N 2.274 122.243 119.950 0.031 0.000 2.578 286 F HA 0.425 4.952 4.527 -0.000 0.000 0.381 286 F C 0.452 176.274 175.800 0.038 0.000 1.069 286 F CA -0.300 57.713 58.000 0.022 0.000 1.231 286 F CB 0.678 39.678 39.000 0.001 0.000 1.086 286 F HN 0.055 nan 8.300 nan 0.000 0.564 287 D N 8.112 128.212 120.400 -0.501 0.000 2.453 287 D HA -0.015 4.625 4.640 -0.000 0.000 0.223 287 D C 1.292 177.098 176.300 -0.824 0.000 1.183 287 D CA -0.011 53.719 54.000 -0.449 0.000 0.933 287 D CB 0.400 41.064 40.800 -0.227 0.000 1.038 287 D HN 0.681 nan 8.370 nan 0.000 0.513 288 I N 4.965 125.143 120.570 -0.654 0.000 2.179 288 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 288 I C 2.014 178.070 176.117 -0.101 0.000 1.088 288 I CA 1.344 62.398 61.300 -0.409 0.000 1.357 288 I CB -0.104 37.910 38.000 0.023 0.000 1.051 288 I HN 0.445 nan 8.210 nan 0.000 0.409 289 R N 1.316 121.775 120.500 -0.068 0.000 2.148 289 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 289 R C 2.153 178.440 176.300 -0.021 0.000 1.088 289 R CA 1.298 57.392 56.100 -0.009 0.000 0.985 289 R CB -0.728 29.568 30.300 -0.007 0.000 0.880 289 R HN 0.289 nan 8.270 nan 0.000 0.451 290 A N 0.591 123.375 122.820 -0.060 0.000 1.930 290 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 290 A C 1.943 179.525 177.584 -0.003 0.000 1.175 290 A CA 0.970 52.982 52.037 -0.042 0.000 0.627 290 A CB -0.776 18.189 19.000 -0.058 0.000 0.815 290 A HN 0.532 nan 8.150 nan 0.000 0.443 291 Y N 0.666 120.886 120.300 -0.134 0.000 2.181 291 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 291 Y C 2.525 178.432 175.900 0.012 0.000 1.146 291 Y CA 1.968 60.058 58.100 -0.017 0.000 1.164 291 Y CB -0.209 38.288 38.460 0.061 0.000 0.982 291 Y HN 0.253 nan 8.280 nan 0.000 0.515 292 R N -0.229 120.311 120.500 0.067 0.000 2.092 292 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 292 R C 1.740 177.946 176.300 -0.158 0.000 1.119 292 R CA 1.381 57.448 56.100 -0.054 0.000 0.970 292 R CB -0.355 29.985 30.300 0.065 0.000 0.864 292 R HN 0.399 nan 8.270 nan 0.000 0.440 293 D N 0.751 121.092 120.400 -0.099 0.000 2.178 293 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 293 D C 1.782 177.997 176.300 -0.141 0.000 0.980 293 D CA 1.218 55.157 54.000 -0.101 0.000 0.842 293 D CB -0.013 40.749 40.800 -0.063 0.000 0.948 293 D HN 0.222 nan 8.370 nan 0.000 0.472 294 A N 1.369 124.086 122.820 -0.172 0.000 1.877 294 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 294 A C 2.377 179.801 177.584 -0.266 0.000 1.186 294 A CA 2.098 54.020 52.037 -0.192 0.000 0.620 294 A CB -0.707 18.173 19.000 -0.200 0.000 0.822 294 A HN 0.228 nan 8.150 nan 0.000 0.443 295 A N -0.110 122.458 122.820 -0.420 0.000 1.940 295 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 295 A C 1.807 179.185 177.584 -0.344 0.000 1.176 295 A CA 1.876 53.603 52.037 -0.517 0.000 0.631 295 A CB -0.590 17.772 19.000 -1.064 0.000 0.814 295 A HN 0.524 nan 8.150 nan 0.000 0.446 296 D N -0.521 119.717 120.400 -0.270 0.000 2.097 296 D HA -0.150 4.489 4.640 -0.000 0.000 0.195 296 D C 2.217 178.437 176.300 -0.133 0.000 0.989 296 D CA 1.517 55.413 54.000 -0.173 0.000 0.827 296 D CB -0.327 40.397 40.800 -0.127 0.000 0.966 296 D HN 0.634 nan 8.370 nan 0.000 0.456 297 Q N 0.431 120.155 119.800 -0.126 0.000 2.030 297 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 297 Q C 2.316 178.259 176.000 -0.095 0.000 0.986 297 Q CA 1.158 56.904 55.803 -0.095 0.000 0.843 297 Q CB -0.121 28.567 28.738 -0.085 0.000 0.904 297 Q HN 0.102 nan 8.270 nan 0.000 0.420 298 R N 0.320 120.749 120.500 -0.118 0.000 2.117 298 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 298 R C 2.123 178.365 176.300 -0.096 0.000 1.143 298 R CA 1.409 57.446 56.100 -0.105 0.000 0.968 298 R CB -0.284 29.940 30.300 -0.128 0.000 0.863 298 R HN 0.297 nan 8.270 nan 0.000 0.444 299 A N 0.617 123.369 122.820 -0.112 0.000 1.898 299 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 299 A C 1.608 179.151 177.584 -0.069 0.000 1.181 299 A CA 1.791 53.773 52.037 -0.091 0.000 0.620 299 A CB -0.436 18.503 19.000 -0.102 0.000 0.819 299 A HN 0.341 nan 8.150 nan 0.000 0.442 300 D N -0.190 120.169 120.400 -0.067 0.000 2.178 300 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 300 D C 1.774 178.046 176.300 -0.045 0.000 0.974 300 D CA 0.840 54.809 54.000 -0.052 0.000 0.841 300 D CB -0.304 40.466 40.800 -0.049 0.000 0.953 300 D HN 0.305 nan 8.370 nan 0.000 0.478 301 L N 1.160 122.354 121.223 -0.048 0.000 2.017 301 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 301 L C 2.426 179.273 176.870 -0.038 0.000 1.073 301 L CA 1.382 56.197 54.840 -0.041 0.000 0.745 301 L CB -0.428 41.605 42.059 -0.042 0.000 0.894 301 L HN -0.029 nan 8.230 nan 0.000 0.432 302 R N -0.522 119.953 120.500 -0.043 0.000 2.117 302 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 302 R C 2.091 178.370 176.300 -0.035 0.000 1.143 302 R CA 1.923 57.999 56.100 -0.040 0.000 0.968 302 R CB -2.015 28.258 30.300 -0.045 0.000 0.863 302 R HN 0.598 nan 8.270 nan 0.000 0.444 303 T N -0.851 113.681 114.554 -0.035 0.000 3.072 303 T HA 0.044 4.393 4.350 -0.000 0.000 0.266 303 T C 1.454 176.138 174.700 -0.027 0.000 1.127 303 T CA 0.557 62.638 62.100 -0.031 0.000 1.107 303 T CB -0.142 68.708 68.868 -0.031 0.000 0.910 303 T HN 0.158 nan 8.240 nan 0.000 0.513 304 L N 2.767 123.974 121.223 -0.027 0.000 3.096 304 L HA 0.339 4.678 4.340 -0.000 0.000 0.247 304 L C 0.845 177.702 176.870 -0.022 0.000 1.321 304 L CA -0.733 54.093 54.840 -0.024 0.000 1.044 304 L CB -0.449 41.596 42.059 -0.024 0.000 1.434 304 L HN 0.294 nan 8.230 nan 0.000 0.533 305 T N -3.345 111.196 114.554 -0.022 0.000 2.865 305 T HA 0.427 4.777 4.350 -0.000 0.000 0.302 305 T C -0.892 173.797 174.700 -0.018 0.000 1.078 305 T CA -0.883 61.204 62.100 -0.021 0.000 0.942 305 T CB 0.324 69.178 68.868 -0.022 0.000 1.387 305 T HN 0.079 nan 8.240 nan 0.000 0.557 306 P HA 0.533 nan 4.420 nan 0.000 0.199 306 P C 0.539 177.831 177.300 -0.014 0.000 1.059 306 P CA 0.325 63.416 63.100 -0.014 0.000 0.723 306 P CB -0.560 31.131 31.700 -0.013 0.000 0.680 307 G N 0.000 108.792 108.800 -0.013 0.000 5.446 307 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 307 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 307 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925