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 2iku_1_A DATA FIRST_RESID -1 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSENSQSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -1 G C 0.000 174.907 174.900 0.012 0.000 0.946 -1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 0 N N -1.339 117.369 118.700 0.013 0.000 2.118 0 N HA 0.215 4.957 4.740 0.003 0.000 0.226 0 N C 0.596 176.118 175.510 0.021 0.000 1.305 0 N CA 0.637 53.698 53.050 0.017 0.000 0.890 0 N CB 1.135 39.630 38.487 0.014 0.000 1.118 0 N HN 0.781 nan 8.380 nan 0.000 0.511 1 T N -1.064 113.503 114.554 0.020 0.000 2.918 1 T HA 0.560 4.912 4.350 0.003 0.000 0.283 1 T C 0.214 174.936 174.700 0.036 0.000 1.001 1 T CA -0.259 61.855 62.100 0.024 0.000 1.041 1 T CB 1.566 70.444 68.868 0.017 0.000 1.028 1 T HN 0.094 nan 8.240 nan 0.000 0.511 2 T N -0.564 114.013 114.554 0.039 0.000 2.903 2 T HA 0.697 5.049 4.350 0.003 0.000 0.299 2 T C -0.872 173.852 174.700 0.040 0.000 1.093 2 T CA -0.843 61.288 62.100 0.053 0.000 1.002 2 T CB 1.676 70.584 68.868 0.067 0.000 1.127 2 T HN 0.691 nan 8.240 nan 0.000 0.488 3 S N 1.324 117.048 115.700 0.039 0.000 2.536 3 S HA 0.826 5.298 4.470 0.003 0.000 0.287 3 S C -0.572 174.029 174.600 0.001 0.000 1.101 3 S CA -0.950 57.261 58.200 0.018 0.000 0.950 3 S CB 1.766 64.972 63.200 0.009 0.000 1.056 3 S HN 1.140 nan 8.310 nan 0.000 0.481 4 S N 0.682 116.376 115.700 -0.009 0.000 2.566 4 S HA 0.836 5.308 4.470 0.003 0.000 0.298 4 S C -0.841 173.721 174.600 -0.064 0.000 1.083 4 S CA -0.797 57.380 58.200 -0.040 0.000 0.978 4 S CB 1.293 64.496 63.200 0.005 0.000 1.073 4 S HN 0.442 nan 8.310 nan 0.000 0.491 5 V N 2.398 122.231 119.914 -0.135 0.000 2.448 5 V HA 0.427 4.549 4.120 0.003 0.000 0.295 5 V C -0.201 175.844 176.094 -0.081 0.000 1.025 5 V CA -0.789 61.436 62.300 -0.124 0.000 0.859 5 V CB 1.267 32.929 31.823 -0.269 0.000 0.988 5 V HN 0.892 nan 8.190 nan 0.000 0.431 6 I N 5.394 125.959 120.570 -0.008 0.000 2.529 6 I HA 0.264 4.436 4.170 0.003 0.000 0.284 6 I C -0.209 175.925 176.117 0.027 0.000 1.082 6 I CA 0.160 61.474 61.300 0.023 0.000 1.406 6 I CB 0.684 38.708 38.000 0.040 0.000 1.405 6 I HN 0.375 nan 8.210 nan 0.000 0.548 7 L N 5.458 126.698 121.223 0.029 0.000 2.334 7 L HA 0.510 4.851 4.340 0.003 0.000 0.272 7 L C -0.011 176.814 176.870 -0.073 0.000 1.020 7 L CA -0.644 54.204 54.840 0.013 0.000 0.812 7 L CB 1.841 43.952 42.059 0.088 0.000 1.264 7 L HN 0.502 nan 8.230 nan 0.000 0.439 8 T N 0.988 115.366 114.554 -0.293 0.000 2.867 8 T HA 0.253 4.605 4.350 0.003 0.000 0.282 8 T C -0.351 174.045 174.700 -0.507 0.000 1.000 8 T CA -0.480 61.373 62.100 -0.411 0.000 1.042 8 T CB 1.146 69.635 68.868 -0.632 0.000 0.973 8 T HN 0.422 nan 8.240 nan 0.000 0.465 9 N N 1.795 120.284 118.700 -0.351 0.000 2.417 9 N HA 0.198 4.940 4.740 0.003 0.000 0.274 9 N C -1.816 173.517 175.510 -0.296 0.000 0.987 9 N CA -0.678 52.056 53.050 -0.527 0.000 0.912 9 N CB 0.647 38.910 38.487 -0.372 0.000 1.177 9 N HN 0.654 nan 8.380 nan 0.000 0.490 10 Y N 5.908 125.951 120.300 -0.427 0.000 2.356 10 Y HA 0.254 4.806 4.550 0.003 0.000 0.334 10 Y C 0.875 176.679 175.900 -0.160 0.000 0.958 10 Y CA -0.764 57.237 58.100 -0.165 0.000 1.196 10 Y CB 0.431 38.913 38.460 0.036 0.000 1.137 10 Y HN 0.668 nan 8.280 nan 0.000 0.485 11 M N 2.823 122.126 119.600 -0.495 0.000 2.282 11 M HA -0.342 4.140 4.480 0.003 0.000 0.199 11 M C -0.333 175.866 176.300 -0.168 0.000 0.349 11 M CA 1.750 56.813 55.300 -0.395 0.000 0.416 11 M CB -1.809 30.433 32.600 -0.597 0.000 1.366 11 M HN 0.709 nan 8.290 nan 0.000 0.907 12 D N -1.142 119.155 120.400 -0.171 0.000 3.059 12 D HA -0.175 4.467 4.640 0.003 0.000 0.220 12 D C 1.008 177.312 176.300 0.008 0.000 1.169 12 D CA 2.042 56.014 54.000 -0.047 0.000 0.902 12 D CB -1.201 39.719 40.800 0.200 0.000 1.116 12 D HN 0.997 nan 8.370 nan 0.000 0.417 13 T N -4.566 109.916 114.554 -0.120 0.000 2.975 13 T HA 0.242 4.594 4.350 0.003 0.000 0.261 13 T C 0.559 175.244 174.700 -0.025 0.000 0.984 13 T CA -0.227 61.829 62.100 -0.074 0.000 0.911 13 T CB 0.758 69.577 68.868 -0.082 0.000 1.127 13 T HN 0.114 nan 8.240 nan 0.000 0.514 14 Q N 0.303 120.078 119.800 -0.042 0.000 2.285 14 Q HA 0.516 4.858 4.340 0.003 0.000 0.269 14 Q C -2.069 173.823 176.000 -0.180 0.000 1.030 14 Q CA -0.728 55.139 55.803 0.107 0.000 0.788 14 Q CB 2.351 31.358 28.738 0.448 0.000 1.266 14 Q HN 0.402 nan 8.270 nan 0.000 0.438 15 Y N 2.049 122.294 120.300 -0.091 0.000 2.331 15 Y HA 0.511 5.062 4.550 0.003 0.000 0.334 15 Y C -0.786 175.111 175.900 -0.004 0.000 0.960 15 Y CA -0.850 57.100 58.100 -0.249 0.000 1.130 15 Y CB 1.212 39.254 38.460 -0.697 0.000 1.164 15 Y HN 0.514 nan 8.280 nan 0.000 0.458 16 Y N -0.037 120.341 120.300 0.130 0.000 2.571 16 Y HA 0.966 5.518 4.550 0.003 0.000 0.341 16 Y C -0.360 175.652 175.900 0.187 0.000 1.076 16 Y CA -1.725 56.450 58.100 0.125 0.000 1.029 16 Y CB 1.327 39.820 38.460 0.056 0.000 1.308 16 Y HN 0.671 nan 8.280 nan 0.000 0.461 17 G N 0.270 109.343 108.800 0.455 0.000 3.042 17 G HA2 0.527 4.488 3.960 0.003 0.000 0.278 17 G HA3 0.527 4.488 3.960 0.003 0.000 0.278 17 G C -1.843 173.266 174.900 0.348 0.000 1.371 17 G CA -1.120 44.217 45.100 0.394 0.000 1.009 17 G HN 0.788 nan 8.290 nan 0.000 0.523 18 E N -0.852 119.505 120.200 0.262 0.000 2.204 18 E HA 0.568 4.920 4.350 0.003 0.000 0.276 18 E C -0.469 176.238 176.600 0.179 0.000 0.974 18 E CA -0.634 55.876 56.400 0.184 0.000 0.815 18 E CB 1.419 31.198 29.700 0.132 0.000 1.119 18 E HN 0.503 nan 8.360 nan 0.000 0.393 19 I N -0.417 120.228 120.570 0.125 0.000 2.934 19 I HA 0.752 4.923 4.170 0.003 0.000 0.306 19 I C -0.223 175.957 176.117 0.104 0.000 1.110 19 I CA -1.101 60.255 61.300 0.093 0.000 1.019 19 I CB 2.261 40.269 38.000 0.013 0.000 1.227 19 I HN 0.495 nan 8.210 nan 0.000 0.434 20 G N 4.776 113.622 108.800 0.077 0.000 2.415 20 G HA2 0.740 4.701 3.960 0.003 0.000 0.327 20 G HA3 0.740 4.701 3.960 0.003 0.000 0.327 20 G C -0.925 174.017 174.900 0.070 0.000 1.182 20 G CA -0.727 44.432 45.100 0.098 0.000 0.924 20 G HN 0.609 nan 8.290 nan 0.000 0.470 21 I N 1.645 122.301 120.570 0.143 0.000 2.465 21 I HA 0.694 4.866 4.170 0.003 0.000 0.291 21 I C 0.650 176.930 176.117 0.272 0.000 1.014 21 I CA -0.408 60.924 61.300 0.052 0.000 1.093 21 I CB 1.778 39.612 38.000 -0.276 0.000 1.267 21 I HN 0.987 nan 8.210 nan 0.000 0.431 22 G N 4.084 113.031 108.800 0.246 0.000 2.710 22 G HA2 -0.112 3.850 3.960 0.003 0.000 0.668 22 G HA3 -0.112 3.850 3.960 0.003 0.000 0.668 22 G C -0.667 174.352 174.900 0.198 0.000 1.320 22 G CA -0.876 44.417 45.100 0.322 0.000 0.860 22 G HN 0.607 nan 8.290 nan 0.000 0.538 23 T N 3.345 118.003 114.554 0.175 0.000 2.906 23 T HA 0.652 5.004 4.350 0.003 0.000 0.302 23 T C -2.243 172.511 174.700 0.090 0.000 1.002 23 T CA -0.425 61.744 62.100 0.116 0.000 0.988 23 T CB 2.513 71.445 68.868 0.107 0.000 0.972 23 T HN 0.683 nan 8.240 nan 0.000 0.447 24 P HA 0.326 nan 4.420 nan 0.000 0.274 24 P C -2.884 174.465 177.300 0.082 0.000 1.246 24 P CA -1.771 61.366 63.100 0.061 0.000 0.795 24 P CB -0.421 31.301 31.700 0.037 0.000 1.006 25 P HA 0.144 nan 4.420 nan 0.000 0.267 25 P C -0.553 176.799 177.300 0.087 0.000 1.205 25 P CA 0.465 63.624 63.100 0.099 0.000 0.765 25 P CB 0.165 31.908 31.700 0.071 0.000 0.828 26 Q N 1.266 121.161 119.800 0.158 0.000 2.314 26 Q HA 0.369 4.711 4.340 0.003 0.000 0.259 26 Q C 0.322 176.357 176.000 0.059 0.000 0.951 26 Q CA -0.571 55.287 55.803 0.092 0.000 0.909 26 Q CB 1.054 29.940 28.738 0.246 0.000 1.236 26 Q HN 0.460 nan 8.270 nan 0.000 0.444 27 T N -0.735 113.704 114.554 -0.192 0.000 2.918 27 T HA 0.708 5.060 4.350 0.003 0.000 0.283 27 T C -0.444 173.956 174.700 -0.501 0.000 1.001 27 T CA -0.402 61.612 62.100 -0.143 0.000 1.041 27 T CB 0.592 69.405 68.868 -0.091 0.000 1.028 27 T HN 0.341 nan 8.240 nan 0.000 0.511 28 F N -0.324 119.610 119.950 -0.027 0.000 2.628 28 F HA 0.441 4.969 4.527 0.002 0.000 0.309 28 F C -0.008 175.759 175.800 -0.055 0.000 1.108 28 F CA -1.250 56.716 58.000 -0.056 0.000 0.971 28 F CB 2.363 41.292 39.000 -0.118 0.000 1.279 28 F HN 0.459 nan 8.300 nan 0.000 0.441 29 K N 2.893 123.354 120.400 0.102 0.000 2.312 29 K HA 0.641 4.962 4.320 0.003 0.000 0.287 29 K C -0.865 175.731 176.600 -0.006 0.000 1.062 29 K CA -0.562 55.759 56.287 0.056 0.000 0.934 29 K CB 1.292 33.711 32.500 -0.136 0.000 1.027 29 K HN 0.445 nan 8.250 nan 0.000 0.478 30 V N -0.367 119.514 119.914 -0.056 0.000 2.925 30 V HA 0.499 4.621 4.120 0.003 0.000 0.311 30 V C -0.410 175.456 176.094 -0.380 0.000 1.104 30 V CA -1.162 60.948 62.300 -0.317 0.000 0.954 30 V CB 1.828 33.327 31.823 -0.541 0.000 1.022 30 V HN 0.343 nan 8.190 nan 0.000 0.427 31 V N 3.587 123.161 119.914 -0.566 0.000 2.498 31 V HA 0.428 4.550 4.120 0.003 0.000 0.279 31 V C -0.335 175.527 176.094 -0.388 0.000 1.048 31 V CA -0.002 62.049 62.300 -0.415 0.000 0.967 31 V CB 0.897 32.325 31.823 -0.659 0.000 0.988 31 V HN 0.722 nan 8.190 nan 0.000 0.473 32 F N 3.378 123.332 119.950 0.007 0.000 2.390 32 F HA 0.400 4.929 4.527 0.004 0.000 0.361 32 F C 0.343 176.198 175.800 0.091 0.000 1.124 32 F CA -0.428 57.600 58.000 0.046 0.000 1.149 32 F CB 0.795 39.832 39.000 0.062 0.000 1.160 32 F HN 0.442 nan 8.300 nan 0.000 0.501 33 D N 2.052 122.484 120.400 0.053 0.000 2.462 33 D HA 0.142 4.783 4.640 0.003 0.000 0.245 33 D C 0.827 177.087 176.300 -0.065 0.000 1.122 33 D CA -0.488 53.490 54.000 -0.036 0.000 0.864 33 D CB 1.293 42.065 40.800 -0.048 0.000 1.098 33 D HN 0.534 nan 8.370 nan 0.000 0.541 34 T N -0.001 114.434 114.554 -0.199 0.000 3.085 34 T HA 0.109 4.460 4.350 0.003 0.000 0.263 34 T C 1.633 176.407 174.700 0.122 0.000 1.127 34 T CA 0.449 62.444 62.100 -0.175 0.000 1.103 34 T CB 0.121 68.581 68.868 -0.680 0.000 0.921 34 T HN 0.331 nan 8.240 nan 0.000 0.510 35 G N 1.087 109.944 108.800 0.095 0.000 2.985 35 G HA2 0.390 4.352 3.960 0.003 0.000 0.209 35 G HA3 0.390 4.352 3.960 0.003 0.000 0.209 35 G C 0.379 175.397 174.900 0.197 0.000 1.165 35 G CA 0.149 45.349 45.100 0.166 0.000 0.776 35 G HN 0.760 nan 8.290 nan 0.000 0.541 36 S N -2.159 113.659 115.700 0.195 0.000 2.671 36 S HA 0.643 5.115 4.470 0.003 0.000 0.277 36 S C -0.021 174.678 174.600 0.165 0.000 1.165 36 S CA -0.367 57.958 58.200 0.209 0.000 0.822 36 S CB 1.903 65.313 63.200 0.351 0.000 1.150 36 S HN -0.099 nan 8.310 nan 0.000 0.479 37 S N 0.195 115.981 115.700 0.143 0.000 2.780 37 S HA 0.378 4.850 4.470 0.003 0.000 0.248 37 S C -0.417 174.242 174.600 0.099 0.000 1.036 37 S CA -0.393 57.875 58.200 0.114 0.000 1.061 37 S CB -0.313 62.953 63.200 0.111 0.000 1.037 37 S HN 0.692 nan 8.310 nan 0.000 0.584 38 N N 0.815 119.592 118.700 0.128 0.000 2.430 38 N HA 0.547 5.289 4.740 0.003 0.000 0.298 38 N C -0.968 174.623 175.510 0.134 0.000 1.130 38 N CA -0.452 52.677 53.050 0.131 0.000 0.894 38 N CB 1.500 40.075 38.487 0.147 0.000 1.209 38 N HN -0.114 nan 8.380 nan 0.000 0.503 39 V N 2.336 122.308 119.914 0.097 0.000 2.481 39 V HA 0.579 4.700 4.120 0.003 0.000 0.286 39 V C -0.470 175.717 176.094 0.155 0.000 1.042 39 V CA -0.518 61.793 62.300 0.018 0.000 0.928 39 V CB 0.354 32.149 31.823 -0.046 0.000 0.986 39 V HN 0.665 nan 8.190 nan 0.000 0.462 40 W N 4.473 125.723 121.300 -0.083 0.000 3.118 40 W HA 0.849 5.511 4.660 0.004 0.000 0.328 40 W C -1.680 174.709 176.519 -0.217 0.000 1.239 40 W CA -1.148 56.138 57.345 -0.098 0.000 1.176 40 W CB 1.224 30.633 29.460 -0.084 0.000 1.433 40 W HN 0.585 nan 8.180 nan 0.000 0.562 41 V N -2.072 117.843 119.914 0.001 0.000 3.147 41 V HA 0.678 4.800 4.120 0.003 0.000 0.306 41 V C -2.925 173.252 176.094 0.139 0.000 1.209 41 V CA -2.920 59.226 62.300 -0.258 0.000 1.023 41 V CB 1.674 32.949 31.823 -0.914 0.000 1.059 41 V HN 0.329 nan 8.190 nan 0.000 0.435 42 P HA 0.303 nan 4.420 nan 0.000 0.269 42 P C -0.489 176.924 177.300 0.188 0.000 1.209 42 P CA 0.359 63.569 63.100 0.184 0.000 0.776 42 P CB 0.823 32.635 31.700 0.186 0.000 0.876 43 S N 0.548 116.324 115.700 0.127 0.000 2.549 43 S HA 0.279 4.751 4.470 0.003 0.000 0.297 43 S C 1.411 176.102 174.600 0.151 0.000 1.115 43 S CA -0.178 58.119 58.200 0.161 0.000 1.059 43 S CB 0.455 63.699 63.200 0.073 0.000 1.046 43 S HN 0.440 nan 8.310 nan 0.000 0.506 44 S N 3.510 119.297 115.700 0.145 0.000 2.442 44 S HA -0.064 4.408 4.470 0.003 0.000 0.236 44 S C 1.224 175.886 174.600 0.103 0.000 1.007 44 S CA 0.917 59.173 58.200 0.094 0.000 0.965 44 S CB -0.410 62.809 63.200 0.031 0.000 0.773 44 S HN 0.700 nan 8.310 nan 0.000 0.504 45 K N 0.642 121.129 120.400 0.145 0.000 2.525 45 K HA 0.217 4.538 4.320 0.003 0.000 0.192 45 K C 0.624 177.316 176.600 0.152 0.000 1.029 45 K CA -0.022 56.363 56.287 0.163 0.000 1.029 45 K CB -0.628 32.033 32.500 0.269 0.000 0.814 45 K HN 0.532 nan 8.250 nan 0.000 0.503 46 c N 1.903 120.581 118.600 0.129 0.000 2.657 46 c HA 0.192 4.763 4.570 0.003 0.000 0.404 46 c C 0.847 175.040 174.090 0.172 0.000 1.369 46 c CA -0.685 55.718 56.329 0.123 0.000 1.665 46 c CB -1.136 41.418 42.510 0.072 0.000 2.453 46 c HN 0.460 nan 8.230 nan 0.000 0.599 47 S N 4.837 120.677 115.700 0.234 0.000 2.593 47 S HA 0.047 4.519 4.470 0.003 0.000 0.300 47 S C 1.372 176.089 174.600 0.196 0.000 1.267 47 S CA -0.036 58.281 58.200 0.196 0.000 1.065 47 S CB 0.368 63.674 63.200 0.175 0.000 0.807 47 S HN 0.855 nan 8.310 nan 0.000 0.499 48 R N 3.994 124.561 120.500 0.112 0.000 2.339 48 R HA 0.100 4.442 4.340 0.003 0.000 0.199 48 R C 1.547 177.886 176.300 0.065 0.000 1.018 48 R CA 0.430 56.589 56.100 0.098 0.000 1.036 48 R CB -0.862 29.476 30.300 0.063 0.000 0.899 48 R HN 0.675 nan 8.270 nan 0.000 0.473 49 L N -0.374 120.850 121.223 0.003 0.000 2.376 49 L HA -0.059 4.283 4.340 0.003 0.000 0.219 49 L C 0.135 176.901 176.870 -0.173 0.000 1.133 49 L CA 0.568 55.349 54.840 -0.100 0.000 0.816 49 L CB -0.220 41.731 42.059 -0.181 0.000 0.933 49 L HN 0.025 nan 8.230 nan 0.000 0.449 50 Y N 0.185 120.515 120.300 0.049 0.000 2.613 50 Y HA 0.015 4.567 4.550 0.003 0.000 0.354 50 Y C 1.828 177.782 175.900 0.090 0.000 1.063 50 Y CA -0.204 57.930 58.100 0.057 0.000 1.384 50 Y CB 0.150 38.634 38.460 0.040 0.000 1.199 50 Y HN -0.050 nan 8.280 nan 0.000 0.517 51 T N 1.219 115.900 114.554 0.212 0.000 2.803 51 T HA -0.265 4.087 4.350 0.003 0.000 0.269 51 T C 2.179 177.059 174.700 0.300 0.000 1.052 51 T CA 1.437 63.674 62.100 0.228 0.000 1.136 51 T CB -0.058 68.906 68.868 0.159 0.000 0.864 51 T HN 0.767 nan 8.240 nan 0.000 0.467 52 A N 0.556 123.537 122.820 0.268 0.000 1.978 52 A HA -0.162 4.160 4.320 0.003 0.000 0.220 52 A C 2.643 180.454 177.584 0.379 0.000 1.170 52 A CA 1.524 53.748 52.037 0.311 0.000 0.636 52 A CB -1.301 17.839 19.000 0.233 0.000 0.810 52 A HN 0.643 nan 8.150 nan 0.000 0.448 53 c N -1.464 117.299 118.600 0.272 0.000 2.450 53 c HA 0.002 4.574 4.570 0.003 0.000 0.279 53 c C 2.650 176.866 174.090 0.211 0.000 1.335 53 c CA 0.819 57.283 56.329 0.226 0.000 1.749 53 c CB -1.090 41.527 42.510 0.178 0.000 1.963 53 c HN 0.473 nan 8.230 nan 0.000 0.501 54 V N -0.997 119.045 119.914 0.214 0.000 2.626 54 V HA -0.186 3.936 4.120 0.003 0.000 0.252 54 V C 1.405 177.494 176.094 -0.008 0.000 1.067 54 V CA 1.759 64.118 62.300 0.098 0.000 1.081 54 V CB -0.675 31.204 31.823 0.094 0.000 0.686 54 V HN 0.606 nan 8.190 nan 0.000 0.468 55 Y N -1.567 118.750 120.300 0.029 0.000 2.607 55 Y HA 0.366 4.918 4.550 0.003 0.000 0.266 55 Y C 0.703 176.392 175.900 -0.352 0.000 1.178 55 Y CA -0.517 57.503 58.100 -0.133 0.000 1.226 55 Y CB 0.027 38.386 38.460 -0.168 0.000 1.144 55 Y HN 0.390 nan 8.280 nan 0.000 0.528 56 H N -1.764 117.361 119.070 0.091 0.000 2.907 56 H HA 0.401 4.959 4.556 0.003 0.000 0.361 56 H C -0.698 174.652 175.328 0.036 0.000 1.194 56 H CA -1.525 54.553 56.048 0.050 0.000 1.152 56 H CB 1.065 30.869 29.762 0.070 0.000 1.867 56 H HN -0.283 nan 8.280 nan 0.000 0.561 57 K N 1.429 121.926 120.400 0.161 0.000 2.368 57 K HA 0.246 4.568 4.320 0.003 0.000 0.282 57 K C -1.311 175.451 176.600 0.271 0.000 1.035 57 K CA 0.002 56.313 56.287 0.039 0.000 0.973 57 K CB 0.034 32.383 32.500 -0.252 0.000 0.957 57 K HN 0.432 nan 8.250 nan 0.000 0.474 58 L N 5.842 127.195 121.223 0.216 0.000 2.296 58 L HA 0.406 4.748 4.340 0.003 0.000 0.286 58 L C -0.084 177.045 176.870 0.430 0.000 1.023 58 L CA -1.136 53.898 54.840 0.323 0.000 0.812 58 L CB 0.855 43.017 42.059 0.172 0.000 1.223 58 L HN 0.610 nan 8.230 nan 0.000 0.421 59 F N 3.486 123.714 119.950 0.464 0.000 2.543 59 F HA 0.084 4.612 4.527 0.002 0.000 0.375 59 F C 0.331 176.247 175.800 0.193 0.000 1.075 59 F CA 0.171 58.416 58.000 0.408 0.000 1.225 59 F CB 0.490 39.614 39.000 0.206 0.000 1.099 59 F HN 0.441 nan 8.300 nan 0.000 0.561 60 D N 5.245 125.268 120.400 -0.627 0.000 2.471 60 D HA 0.344 4.986 4.640 0.003 0.000 0.245 60 D C 0.394 176.182 176.300 -0.853 0.000 1.116 60 D CA -0.112 53.570 54.000 -0.530 0.000 0.853 60 D CB 1.833 42.484 40.800 -0.249 0.000 1.123 60 D HN 0.677 nan 8.370 nan 0.000 0.540 61 A N 2.540 124.925 122.820 -0.725 0.000 1.968 61 A HA -0.073 4.249 4.320 0.003 0.000 0.217 61 A C 2.039 179.345 177.584 -0.462 0.000 1.169 61 A CA 0.853 52.454 52.037 -0.727 0.000 0.638 61 A CB -0.099 18.324 19.000 -0.961 0.000 0.812 61 A HN 0.518 nan 8.150 nan 0.000 0.446 62 S N 0.264 115.780 115.700 -0.307 0.000 2.493 62 S HA -0.119 4.352 4.470 0.003 0.000 0.243 62 S C 0.796 175.326 174.600 -0.116 0.000 0.991 62 S CA 1.348 59.454 58.200 -0.157 0.000 0.957 62 S CB -0.257 62.878 63.200 -0.108 0.000 0.756 62 S HN 0.577 nan 8.310 nan 0.000 0.521 63 D N 0.180 120.483 120.400 -0.162 0.000 2.369 63 D HA 0.163 4.805 4.640 0.003 0.000 0.211 63 D C 0.081 176.353 176.300 -0.045 0.000 1.077 63 D CA 0.191 54.133 54.000 -0.097 0.000 0.842 63 D CB 0.467 41.198 40.800 -0.114 0.000 0.947 63 D HN 0.146 nan 8.370 nan 0.000 0.509 64 S N 0.268 115.951 115.700 -0.027 0.000 2.438 64 S HA 0.201 4.672 4.470 0.003 0.000 0.316 64 S C 1.221 175.917 174.600 0.160 0.000 1.084 64 S CA -0.567 57.695 58.200 0.103 0.000 1.107 64 S CB 0.903 64.240 63.200 0.227 0.000 0.981 64 S HN 0.069 nan 8.310 nan 0.000 0.466 65 S N 3.100 118.879 115.700 0.133 0.000 2.561 65 S HA -0.037 4.435 4.470 0.003 0.000 0.225 65 S C 1.283 175.977 174.600 0.156 0.000 0.977 65 S CA 0.671 58.949 58.200 0.130 0.000 0.926 65 S CB -0.250 63.002 63.200 0.087 0.000 0.769 65 S HN 0.718 nan 8.310 nan 0.000 0.533 66 S N -0.531 115.286 115.700 0.195 0.000 2.540 66 S HA 0.230 4.702 4.470 0.003 0.000 0.218 66 S C 0.233 174.982 174.600 0.248 0.000 0.977 66 S CA -0.811 57.501 58.200 0.187 0.000 0.918 66 S CB -0.835 62.466 63.200 0.168 0.000 0.806 66 S HN 0.634 nan 8.310 nan 0.000 0.496 67 Y N 3.463 123.875 120.300 0.188 0.000 2.712 67 Y HA 0.238 4.790 4.550 0.002 0.000 0.333 67 Y C -0.183 175.814 175.900 0.161 0.000 1.225 67 Y CA 0.170 58.406 58.100 0.226 0.000 1.499 67 Y CB 0.415 39.029 38.460 0.255 0.000 1.288 67 Y HN -0.066 nan 8.280 nan 0.000 0.575 68 K N 6.515 126.636 120.400 -0.465 0.000 2.545 68 K HA 0.099 4.421 4.320 0.003 0.000 0.252 68 K C -0.912 175.239 176.600 -0.749 0.000 0.948 68 K CA -0.720 55.248 56.287 -0.532 0.000 0.827 68 K CB 1.073 33.457 32.500 -0.194 0.000 1.128 68 K HN 0.824 nan 8.250 nan 0.000 0.429 69 H N 3.359 121.931 119.070 -0.830 0.000 2.897 69 H HA 0.045 4.603 4.556 0.003 0.000 0.347 69 H C -0.314 174.912 175.328 -0.170 0.000 1.068 69 H CA 1.236 57.044 56.048 -0.400 0.000 1.426 69 H CB 0.943 30.615 29.762 -0.151 0.000 1.410 69 H HN 0.712 nan 8.280 nan 0.000 0.597 70 N N 2.328 120.598 118.700 -0.717 0.000 3.013 70 N HA 0.018 4.759 4.740 0.003 0.000 0.250 70 N C 1.066 176.160 175.510 -0.694 0.000 0.997 70 N CA 1.002 53.718 53.050 -0.556 0.000 1.052 70 N CB 0.350 38.690 38.487 -0.244 0.000 1.663 70 N HN 0.842 nan 8.380 nan 0.000 0.641 71 G N 0.659 109.225 108.800 -0.391 0.000 2.176 71 G HA2 -0.207 3.755 3.960 0.003 0.000 0.232 71 G HA3 -0.207 3.755 3.960 0.003 0.000 0.232 71 G C -0.104 174.766 174.900 -0.050 0.000 0.986 71 G CA 0.569 45.528 45.100 -0.236 0.000 0.643 71 G HN 0.476 nan 8.290 nan 0.000 0.522 72 T N 2.163 116.698 114.554 -0.031 0.000 2.908 72 T HA 0.349 4.701 4.350 0.003 0.000 0.301 72 T C 0.592 175.326 174.700 0.057 0.000 1.019 72 T CA 0.381 62.481 62.100 -0.000 0.000 1.152 72 T CB 0.919 69.775 68.868 -0.020 0.000 0.966 72 T HN 0.439 nan 8.240 nan 0.000 0.540 73 E N 2.092 122.319 120.200 0.046 0.000 2.398 73 E HA 0.417 4.768 4.350 0.003 0.000 0.263 73 E C 0.009 176.616 176.600 0.012 0.000 1.046 73 E CA -0.256 56.178 56.400 0.056 0.000 0.908 73 E CB 0.498 30.218 29.700 0.034 0.000 0.963 73 E HN 0.519 nan 8.360 nan 0.000 0.431 74 L N -1.134 120.083 121.223 -0.011 0.000 2.506 74 L HA 0.640 4.981 4.340 0.003 0.000 0.257 74 L C -1.105 175.709 176.870 -0.094 0.000 0.964 74 L CA -0.822 53.987 54.840 -0.052 0.000 0.836 74 L CB 2.493 44.518 42.059 -0.056 0.000 1.384 74 L HN 0.271 nan 8.230 nan 0.000 0.410 75 T N 3.578 118.069 114.554 -0.105 0.000 2.841 75 T HA 0.669 5.021 4.350 0.003 0.000 0.285 75 T C -0.976 173.620 174.700 -0.174 0.000 0.991 75 T CA -0.389 61.626 62.100 -0.141 0.000 0.966 75 T CB 1.651 70.458 68.868 -0.102 0.000 0.962 75 T HN 0.351 nan 8.240 nan 0.000 0.438 76 L N 3.605 124.676 121.223 -0.252 0.000 2.305 76 L HA 0.524 4.866 4.340 0.003 0.000 0.284 76 L C 0.261 176.863 176.870 -0.446 0.000 1.013 76 L CA -0.426 54.197 54.840 -0.361 0.000 0.819 76 L CB 1.160 42.985 42.059 -0.391 0.000 1.227 76 L HN 0.482 nan 8.230 nan 0.000 0.417 77 R N 3.881 124.115 120.500 -0.443 0.000 2.295 77 R HA 0.550 4.892 4.340 0.003 0.000 0.324 77 R C -1.254 174.820 176.300 -0.375 0.000 0.968 77 R CA -0.496 55.427 56.100 -0.295 0.000 0.837 77 R CB 1.313 31.531 30.300 -0.137 0.000 1.133 77 R HN 0.400 nan 8.270 nan 0.000 0.450 78 Y N -0.507 119.835 120.300 0.069 0.000 2.567 78 Y HA 0.109 4.661 4.550 0.003 0.000 0.333 78 Y C 1.731 177.671 175.900 0.065 0.000 1.106 78 Y CA -0.711 57.441 58.100 0.086 0.000 1.157 78 Y CB 1.700 40.239 38.460 0.131 0.000 1.277 78 Y HN 0.615 nan 8.280 nan 0.000 0.490 79 S N -1.484 114.357 115.700 0.234 0.000 2.419 79 S HA -0.179 4.292 4.470 0.003 0.000 0.235 79 S C 1.215 175.888 174.600 0.122 0.000 1.019 79 S CA 1.683 59.971 58.200 0.147 0.000 0.982 79 S CB -0.826 62.454 63.200 0.133 0.000 0.789 79 S HN 0.863 nan 8.310 nan 0.000 0.490 80 T N -3.003 111.624 114.554 0.122 0.000 3.044 80 T HA 0.624 4.976 4.350 0.003 0.000 0.260 80 T C 0.569 175.278 174.700 0.015 0.000 1.019 80 T CA 0.108 62.234 62.100 0.043 0.000 0.921 80 T CB 0.574 69.432 68.868 -0.017 0.000 1.053 80 T HN 0.844 nan 8.240 nan 0.000 0.533 81 G N -0.026 108.844 108.800 0.117 0.000 2.316 81 G HA2 0.465 4.426 3.960 0.003 0.000 0.296 81 G HA3 0.465 4.426 3.960 0.003 0.000 0.296 81 G C -1.591 173.483 174.900 0.290 0.000 1.399 81 G CA -0.660 44.529 45.100 0.148 0.000 0.833 81 G HN 0.209 nan 8.290 nan 0.000 0.565 82 T N -0.168 114.545 114.554 0.264 0.000 2.876 82 T HA 0.762 5.114 4.350 0.003 0.000 0.289 82 T C -0.013 174.717 174.700 0.050 0.000 1.014 82 T CA -0.165 62.020 62.100 0.142 0.000 0.986 82 T CB 1.620 70.506 68.868 0.030 0.000 1.021 82 T HN 1.667 nan 8.240 nan 0.000 0.458 83 V N -0.606 119.205 119.914 -0.173 0.000 3.074 83 V HA 1.007 5.129 4.120 0.003 0.000 0.314 83 V C -0.426 175.425 176.094 -0.406 0.000 1.117 83 V CA -0.766 61.247 62.300 -0.478 0.000 1.014 83 V CB 2.031 33.230 31.823 -1.041 0.000 1.057 83 V HN 0.842 nan 8.190 nan 0.000 0.438 84 S N 0.170 115.627 115.700 -0.406 0.000 2.541 84 S HA 0.980 5.452 4.470 0.003 0.000 0.271 84 S C -0.093 174.352 174.600 -0.257 0.000 1.133 84 S CA 0.409 58.447 58.200 -0.271 0.000 0.876 84 S CB 1.566 64.660 63.200 -0.176 0.000 1.105 84 S HN 2.036 nan 8.310 nan 0.000 0.470 85 G N 1.857 110.556 108.800 -0.167 0.000 2.565 85 G HA2 0.532 4.494 3.960 0.003 0.000 0.142 85 G HA3 0.532 4.494 3.960 0.003 0.000 0.142 85 G C -1.780 173.133 174.900 0.022 0.000 1.181 85 G CA 0.043 45.073 45.100 -0.115 0.000 1.066 85 G HN 1.295 nan 8.290 nan 0.000 0.530 86 F N -0.754 119.151 119.950 -0.075 0.000 2.668 86 F HA 0.812 5.341 4.527 0.003 0.000 0.309 86 F C -0.920 174.808 175.800 -0.120 0.000 1.117 86 F CA -1.518 56.432 58.000 -0.083 0.000 0.951 86 F CB 1.088 40.051 39.000 -0.062 0.000 1.323 86 F HN 0.442 nan 8.300 nan 0.000 0.451 87 L N 2.509 123.756 121.223 0.039 0.000 2.397 87 L HA 0.587 4.928 4.340 0.003 0.000 0.271 87 L C -0.087 176.698 176.870 -0.141 0.000 1.148 87 L CA -0.081 54.681 54.840 -0.132 0.000 0.825 87 L CB 1.292 43.291 42.059 -0.099 0.000 1.117 87 L HN 0.806 nan 8.230 nan 0.000 0.456 88 S N 1.475 116.899 115.700 -0.460 0.000 2.588 88 S HA 0.431 4.903 4.470 0.003 0.000 0.275 88 S C -1.128 173.082 174.600 -0.649 0.000 1.130 88 S CA -0.718 57.214 58.200 -0.447 0.000 0.855 88 S CB 2.403 65.422 63.200 -0.302 0.000 1.116 88 S HN 0.585 nan 8.310 nan 0.000 0.472 89 Q N 1.008 120.631 119.800 -0.296 0.000 2.342 89 Q HA 0.630 4.972 4.340 0.003 0.000 0.267 89 Q C -1.777 174.315 176.000 0.153 0.000 1.038 89 Q CA -0.428 55.326 55.803 -0.081 0.000 0.832 89 Q CB 1.420 30.119 28.738 -0.064 0.000 1.323 89 Q HN 0.674 nan 8.270 nan 0.000 0.448 90 D N 2.060 122.663 120.400 0.338 0.000 2.713 90 D HA 0.349 4.991 4.640 0.003 0.000 0.306 90 D C -1.223 175.192 176.300 0.192 0.000 1.299 90 D CA -0.505 53.689 54.000 0.324 0.000 0.823 90 D CB 1.357 42.445 40.800 0.481 0.000 1.353 90 D HN 0.615 nan 8.370 nan 0.000 0.447 91 I N 1.608 122.266 120.570 0.146 0.000 2.395 91 I HA 0.322 4.494 4.170 0.003 0.000 0.289 91 I C 0.006 176.140 176.117 0.028 0.000 1.023 91 I CA -0.156 61.193 61.300 0.081 0.000 1.350 91 I CB 0.781 38.832 38.000 0.086 0.000 1.409 91 I HN 0.160 nan 8.210 nan 0.000 0.507 92 I N 5.213 125.779 120.570 -0.006 0.000 2.498 92 I HA 0.294 4.466 4.170 0.003 0.000 0.290 92 I C -0.150 175.963 176.117 -0.007 0.000 1.032 92 I CA -0.564 60.706 61.300 -0.050 0.000 1.073 92 I CB 2.250 40.179 38.000 -0.118 0.000 1.251 92 I HN 0.528 nan 8.210 nan 0.000 0.426 93 T N 2.974 117.533 114.554 0.009 0.000 2.794 93 T HA 0.709 5.061 4.350 0.003 0.000 0.280 93 T C -0.517 174.208 174.700 0.040 0.000 0.987 93 T CA -0.721 61.395 62.100 0.027 0.000 0.993 93 T CB 1.648 70.538 68.868 0.036 0.000 0.939 93 T HN 0.231 nan 8.240 nan 0.000 0.449 94 V N 2.383 122.325 119.914 0.046 0.000 2.462 94 V HA 0.648 4.769 4.120 0.003 0.000 0.288 94 V C 1.019 177.133 176.094 0.034 0.000 1.020 94 V CA -0.452 61.890 62.300 0.071 0.000 0.857 94 V CB 0.842 32.724 31.823 0.098 0.000 1.013 94 V HN 1.407 nan 8.190 nan 0.000 0.431 95 G N 3.403 112.220 108.800 0.028 0.000 2.395 95 G HA2 0.066 4.027 3.960 0.003 0.000 0.300 95 G HA3 0.066 4.027 3.960 0.003 0.000 0.300 95 G C 1.286 176.195 174.900 0.014 0.000 0.998 95 G CA 1.000 46.105 45.100 0.009 0.000 1.046 95 G HN 2.383 nan 8.290 nan 0.000 0.513 96 G N -1.554 107.259 108.800 0.021 0.000 2.212 96 G HA2 -0.308 3.653 3.960 0.003 0.000 0.266 96 G HA3 -0.308 3.653 3.960 0.003 0.000 0.266 96 G C 0.538 175.448 174.900 0.016 0.000 0.978 96 G CA 0.519 45.630 45.100 0.019 0.000 0.632 96 G HN 1.296 nan 8.290 nan 0.000 0.537 97 I N 1.764 122.343 120.570 0.015 0.000 2.441 97 I HA 0.378 4.550 4.170 0.003 0.000 0.287 97 I C 0.298 176.423 176.117 0.014 0.000 1.049 97 I CA 0.027 61.333 61.300 0.011 0.000 1.381 97 I CB 1.434 39.438 38.000 0.006 0.000 1.409 97 I HN -0.007 nan 8.210 nan 0.000 0.523 98 T N 6.240 120.801 114.554 0.012 0.000 2.770 98 T HA 0.466 4.818 4.350 0.003 0.000 0.283 98 T C -0.754 173.952 174.700 0.010 0.000 0.988 98 T CA -0.412 61.697 62.100 0.015 0.000 0.957 98 T CB 1.577 70.457 68.868 0.021 0.000 0.930 98 T HN 0.331 nan 8.240 nan 0.000 0.443 99 V N 3.794 123.714 119.914 0.010 0.000 2.760 99 V HA 0.573 4.695 4.120 0.003 0.000 0.309 99 V C -0.246 175.859 176.094 0.019 0.000 1.077 99 V CA -0.469 61.835 62.300 0.007 0.000 0.910 99 V CB 2.390 34.211 31.823 -0.003 0.000 1.008 99 V HN 0.890 nan 8.190 nan 0.000 0.424 100 T N 5.589 120.157 114.554 0.025 0.000 2.851 100 T HA 0.491 4.842 4.350 0.003 0.000 0.298 100 T C -0.604 174.123 174.700 0.045 0.000 0.977 100 T CA 0.225 62.350 62.100 0.041 0.000 1.126 100 T CB 0.876 69.765 68.868 0.036 0.000 0.916 100 T HN 0.764 nan 8.240 nan 0.000 0.529 101 Q N 2.953 122.800 119.800 0.079 0.000 2.289 101 Q HA 0.412 4.754 4.340 0.003 0.000 0.270 101 Q C -1.221 174.884 176.000 0.175 0.000 1.038 101 Q CA -0.561 55.300 55.803 0.097 0.000 0.812 101 Q CB 1.324 30.101 28.738 0.064 0.000 1.300 101 Q HN 0.495 nan 8.270 nan 0.000 0.427 102 M N 5.022 124.682 119.600 0.100 0.000 2.146 102 M HA 0.400 4.881 4.480 0.003 0.000 0.357 102 M C -0.819 175.547 176.300 0.109 0.000 1.261 102 M CA -0.140 55.179 55.300 0.032 0.000 1.106 102 M CB -0.223 32.362 32.600 -0.025 0.000 1.612 102 M HN 0.677 nan 8.290 nan 0.000 0.470 103 F N 0.284 120.175 119.950 -0.098 0.000 2.675 103 F HA 0.897 5.426 4.527 0.003 0.000 0.324 103 F C 0.055 175.780 175.800 -0.124 0.000 1.106 103 F CA -1.487 56.441 58.000 -0.119 0.000 0.970 103 F CB 0.804 39.682 39.000 -0.203 0.000 1.385 103 F HN 0.492 nan 8.300 nan 0.000 0.489 104 G N 0.487 109.332 108.800 0.075 0.000 2.322 104 G HA2 0.443 4.405 3.960 0.003 0.000 0.309 104 G HA3 0.443 4.405 3.960 0.003 0.000 0.309 104 G C -1.252 173.597 174.900 -0.086 0.000 1.121 104 G CA -0.605 44.442 45.100 -0.088 0.000 0.886 104 G HN 0.678 nan 8.290 nan 0.000 0.447 105 E N 1.720 121.648 120.200 -0.453 0.000 2.105 105 E HA 0.206 4.558 4.350 0.003 0.000 0.285 105 E C -0.338 175.992 176.600 -0.450 0.000 1.055 105 E CA -0.335 55.807 56.400 -0.430 0.000 0.843 105 E CB 1.842 31.105 29.700 -0.727 0.000 1.067 105 E HN 0.169 nan 8.360 nan 0.000 0.398 106 V N 3.544 123.345 119.914 -0.189 0.000 2.488 106 V HA 0.028 4.150 4.120 0.003 0.000 0.277 106 V C 1.264 177.236 176.094 -0.203 0.000 1.046 106 V CA 0.369 62.510 62.300 -0.264 0.000 0.986 106 V CB 1.247 32.830 31.823 -0.400 0.000 0.989 106 V HN 0.834 nan 8.190 nan 0.000 0.475 107 T N 0.677 115.115 114.554 -0.193 0.000 3.044 107 T HA 0.336 4.688 4.350 0.003 0.000 0.260 107 T C 0.255 174.789 174.700 -0.277 0.000 1.019 107 T CA -0.186 61.852 62.100 -0.104 0.000 0.921 107 T CB 0.093 69.004 68.868 0.072 0.000 1.053 107 T HN 0.611 nan 8.240 nan 0.000 0.533 108 E N 1.156 121.074 120.200 -0.470 0.000 2.255 108 E HA 0.500 4.852 4.350 0.003 0.000 0.256 108 E C -1.497 174.610 176.600 -0.822 0.000 0.887 108 E CA -0.205 55.670 56.400 -0.874 0.000 0.782 108 E CB 2.006 31.443 29.700 -0.439 0.000 1.214 108 E HN 0.256 nan 8.360 nan 0.000 0.417 109 M N 4.426 123.427 119.600 -0.999 0.000 1.996 109 M HA 0.348 4.829 4.480 0.003 0.000 0.268 109 M C -2.799 173.398 176.300 -0.172 0.000 0.888 109 M CA -2.001 52.943 55.300 -0.594 0.000 0.939 109 M CB 1.338 33.624 32.600 -0.523 0.000 1.736 109 M HN 0.129 nan 8.290 nan 0.000 0.407 110 P HA 0.092 nan 4.420 nan 0.000 0.265 110 P C 0.161 177.626 177.300 0.274 0.000 1.193 110 P CA 0.222 63.472 63.100 0.251 0.000 0.765 110 P CB 0.794 32.627 31.700 0.223 0.000 0.823 111 A N 4.231 127.179 122.820 0.213 0.000 1.892 111 A HA -0.127 4.195 4.320 0.003 0.000 0.218 111 A C 0.841 178.464 177.584 0.065 0.000 1.188 111 A CA 1.536 53.652 52.037 0.131 0.000 0.631 111 A CB -0.885 18.166 19.000 0.085 0.000 0.822 111 A HN 0.460 nan 8.150 nan 0.000 0.447 112 L N 0.279 121.531 121.223 0.047 0.000 2.264 112 L HA 0.354 4.696 4.340 0.003 0.000 0.289 112 L C -1.655 175.196 176.870 -0.032 0.000 1.044 112 L CA -1.785 53.041 54.840 -0.024 0.000 0.807 112 L CB 1.121 43.165 42.059 -0.025 0.000 1.192 112 L HN 0.162 nan 8.230 nan 0.000 0.425 113 P HA 0.095 nan 4.420 nan 0.000 0.268 113 P C 1.161 178.248 177.300 -0.356 0.000 1.329 113 P CA 0.227 63.144 63.100 -0.305 0.000 0.899 113 P CB 0.252 31.704 31.700 -0.414 0.000 1.378 114 F N -0.310 119.598 119.950 -0.069 0.000 2.502 114 F HA 0.044 4.573 4.527 0.003 0.000 0.298 114 F C 2.383 178.145 175.800 -0.063 0.000 1.111 114 F CA 0.728 58.658 58.000 -0.117 0.000 1.445 114 F CB -0.486 38.439 39.000 -0.125 0.000 1.081 114 F HN -0.189 nan 8.300 nan 0.000 0.558 115 M N -0.451 119.198 119.600 0.081 0.000 2.460 115 M HA -0.094 4.387 4.480 0.003 0.000 0.263 115 M C 1.779 178.027 176.300 -0.087 0.000 1.071 115 M CA 1.346 56.642 55.300 -0.007 0.000 1.096 115 M CB -0.858 31.682 32.600 -0.101 0.000 1.408 115 M HN 0.233 nan 8.290 nan 0.000 0.463 116 L N -0.501 120.655 121.223 -0.113 0.000 2.591 116 L HA 0.169 4.511 4.340 0.003 0.000 0.228 116 L C 1.004 177.772 176.870 -0.169 0.000 1.133 116 L CA -0.527 54.242 54.840 -0.119 0.000 0.880 116 L CB -0.450 41.543 42.059 -0.110 0.000 1.033 116 L HN 0.039 nan 8.230 nan 0.000 0.450 117 A N 0.302 122.970 122.820 -0.255 0.000 2.404 117 A HA 0.105 4.427 4.320 0.003 0.000 0.273 117 A C 1.192 178.537 177.584 -0.400 0.000 1.144 117 A CA -0.248 51.461 52.037 -0.546 0.000 0.806 117 A CB 0.337 18.746 19.000 -0.985 0.000 1.080 117 A HN 0.141 nan 8.150 nan 0.000 0.509 118 E N 1.762 121.653 120.200 -0.515 0.000 2.208 118 E HA -0.047 4.305 4.350 0.003 0.000 0.193 118 E C 0.264 176.545 176.600 -0.532 0.000 0.988 118 E CA 0.609 56.674 56.400 -0.558 0.000 0.828 118 E CB -0.094 29.151 29.700 -0.758 0.000 0.763 118 E HN 0.782 nan 8.360 nan 0.000 0.478 119 F N -0.079 119.598 119.950 -0.456 0.000 2.378 119 F HA 0.263 4.792 4.527 0.003 0.000 0.319 119 F C 1.070 176.803 175.800 -0.112 0.000 1.155 119 F CA -0.767 56.961 58.000 -0.452 0.000 1.157 119 F CB 0.519 39.292 39.000 -0.378 0.000 1.252 119 F HN -0.327 nan 8.300 nan 0.000 0.550 120 D N 0.609 121.054 120.400 0.074 0.000 2.202 120 D HA 0.199 4.841 4.640 0.003 0.000 0.214 120 D C 0.899 177.083 176.300 -0.193 0.000 0.967 120 D CA 1.202 55.221 54.000 0.031 0.000 0.871 120 D CB 0.122 41.048 40.800 0.210 0.000 1.020 120 D HN 0.732 nan 8.370 nan 0.000 0.474 121 G N -0.316 108.303 108.800 -0.302 0.000 3.086 121 G HA2 0.541 4.502 3.960 0.003 0.000 0.282 121 G HA3 0.541 4.502 3.960 0.003 0.000 0.282 121 G C -1.461 172.852 174.900 -0.977 0.000 1.343 121 G CA -0.308 44.134 45.100 -1.097 0.000 0.895 121 G HN -0.017 nan 8.290 nan 0.000 0.557 122 V N -0.509 118.602 119.914 -1.339 0.000 2.841 122 V HA 0.543 4.665 4.120 0.003 0.000 0.310 122 V C -0.741 174.975 176.094 -0.629 0.000 1.090 122 V CA -0.649 61.151 62.300 -0.833 0.000 0.930 122 V CB 2.014 33.527 31.823 -0.516 0.000 1.014 122 V HN 0.526 nan 8.190 nan 0.000 0.425 123 V N 3.273 122.866 119.914 -0.535 0.000 2.284 123 V HA 0.535 4.657 4.120 0.003 0.000 0.274 123 V C 0.856 176.835 176.094 -0.192 0.000 1.023 123 V CA -0.356 61.710 62.300 -0.390 0.000 0.808 123 V CB 1.349 32.818 31.823 -0.590 0.000 1.035 123 V HN 1.016 nan 8.190 nan 0.000 0.445 124 G N 5.026 113.784 108.800 -0.069 0.000 2.365 124 G HA2 0.355 4.316 3.960 0.003 0.000 0.249 124 G HA3 0.355 4.316 3.960 0.003 0.000 0.249 124 G C 0.471 175.366 174.900 -0.008 0.000 1.288 124 G CA -0.299 44.809 45.100 0.014 0.000 0.887 124 G HN 0.530 nan 8.290 nan 0.000 0.524 125 M N 2.684 122.266 119.600 -0.029 0.000 2.412 125 M HA 0.204 4.686 4.480 0.003 0.000 0.315 125 M C 1.254 177.616 176.300 0.104 0.000 1.092 125 M CA -0.634 54.587 55.300 -0.131 0.000 0.974 125 M CB 0.378 32.703 32.600 -0.459 0.000 1.437 125 M HN 0.549 nan 8.290 nan 0.000 0.524 126 G N 0.197 109.098 108.800 0.168 0.000 2.553 126 G HA2 0.455 4.417 3.960 0.003 0.000 0.278 126 G HA3 0.455 4.417 3.960 0.003 0.000 0.278 126 G C -0.713 174.205 174.900 0.030 0.000 1.349 126 G CA -0.430 44.808 45.100 0.230 0.000 1.037 126 G HN 0.145 nan 8.290 nan 0.000 0.508 127 F N -1.113 118.840 119.950 0.006 0.000 2.370 127 F HA 0.333 4.862 4.527 0.004 0.000 0.324 127 F C 1.620 177.425 175.800 0.008 0.000 1.116 127 F CA -0.475 57.508 58.000 -0.029 0.000 1.123 127 F CB 1.575 40.481 39.000 -0.157 0.000 1.238 127 F HN 0.307 nan 8.300 nan 0.000 0.536 128 I N 0.950 121.639 120.570 0.199 0.000 2.264 128 I HA -0.281 3.891 4.170 0.003 0.000 0.248 128 I C 1.794 177.969 176.117 0.096 0.000 1.111 128 I CA 1.521 62.893 61.300 0.120 0.000 1.382 128 I CB -0.056 38.001 38.000 0.094 0.000 1.060 128 I HN 0.697 nan 8.210 nan 0.000 0.418 129 E N 0.409 120.670 120.200 0.102 0.000 2.187 129 E HA -0.270 4.082 4.350 0.003 0.000 0.199 129 E C 1.543 178.164 176.600 0.035 0.000 1.004 129 E CA 1.169 57.592 56.400 0.039 0.000 0.813 129 E CB -0.064 29.625 29.700 -0.019 0.000 0.736 129 E HN 0.486 nan 8.360 nan 0.000 0.468 130 Q N -0.784 119.056 119.800 0.067 0.000 2.204 130 Q HA 0.321 4.663 4.340 0.003 0.000 0.209 130 Q C -0.562 175.470 176.000 0.053 0.000 0.861 130 Q CA 0.025 55.861 55.803 0.055 0.000 0.971 130 Q CB 0.869 29.654 28.738 0.077 0.000 1.095 130 Q HN 0.149 nan 8.270 nan 0.000 0.486 131 A N 1.277 124.129 122.820 0.054 0.000 2.362 131 A HA 0.381 4.703 4.320 0.003 0.000 0.276 131 A C 0.094 177.690 177.584 0.020 0.000 1.153 131 A CA -0.401 51.664 52.037 0.046 0.000 0.813 131 A CB 0.273 19.304 19.000 0.052 0.000 1.081 131 A HN 0.126 nan 8.150 nan 0.000 0.507 132 I N 2.158 122.732 120.570 0.007 0.000 2.496 132 I HA 0.323 4.495 4.170 0.003 0.000 0.285 132 I C 1.468 177.579 176.117 -0.010 0.000 1.080 132 I CA 1.407 62.699 61.300 -0.014 0.000 1.404 132 I CB 0.010 37.986 38.000 -0.040 0.000 1.403 132 I HN 1.112 nan 8.210 nan 0.000 0.539 133 G N 6.134 114.926 108.800 -0.013 0.000 2.148 133 G HA2 -0.352 3.610 3.960 0.003 0.000 0.254 133 G HA3 -0.352 3.610 3.960 0.003 0.000 0.254 133 G C 0.809 175.706 174.900 -0.005 0.000 0.981 133 G CA 0.252 45.344 45.100 -0.012 0.000 0.670 133 G HN 0.733 nan 8.290 nan 0.000 0.528 134 R N -2.390 118.112 120.500 0.002 0.000 3.502 134 R HA -0.180 4.162 4.340 0.003 0.000 0.266 134 R C 0.566 176.873 176.300 0.012 0.000 1.077 134 R CA 0.814 56.919 56.100 0.009 0.000 0.718 134 R CB -2.241 28.062 30.300 0.005 0.000 1.120 134 R HN 0.593 nan 8.270 nan 0.000 0.457 135 V N 1.112 121.034 119.914 0.014 0.000 2.614 135 V HA 0.053 4.174 4.120 0.003 0.000 0.291 135 V C 1.242 177.354 176.094 0.029 0.000 1.049 135 V CA 0.067 62.377 62.300 0.015 0.000 1.038 135 V CB 1.699 33.530 31.823 0.013 0.000 0.980 135 V HN 0.174 nan 8.190 nan 0.000 0.481 136 T N 8.245 122.815 114.554 0.027 0.000 2.853 136 T HA 0.191 4.543 4.350 0.003 0.000 0.298 136 T C -2.235 172.492 174.700 0.045 0.000 0.978 136 T CA -0.406 61.715 62.100 0.036 0.000 1.152 136 T CB 0.666 69.550 68.868 0.027 0.000 0.914 136 T HN 0.519 nan 8.240 nan 0.000 0.539 137 P HA 0.272 nan 4.420 nan 0.000 0.274 137 P C 1.185 178.525 177.300 0.066 0.000 1.237 137 P CA -0.632 62.508 63.100 0.066 0.000 0.793 137 P CB 0.690 32.439 31.700 0.081 0.000 0.977 138 I N 0.649 121.257 120.570 0.063 0.000 2.208 138 I HA -0.271 3.900 4.170 0.003 0.000 0.245 138 I C 1.823 177.988 176.117 0.080 0.000 1.097 138 I CA 1.541 62.874 61.300 0.056 0.000 1.363 138 I CB -0.169 37.855 38.000 0.040 0.000 1.051 138 I HN 0.246 nan 8.210 nan 0.000 0.413 139 F N 1.697 121.626 119.950 -0.035 0.000 2.186 139 F HA -0.263 4.266 4.527 0.003 0.000 0.299 139 F C 1.901 177.712 175.800 0.019 0.000 1.090 139 F CA 1.963 59.951 58.000 -0.019 0.000 1.307 139 F CB -0.142 38.839 39.000 -0.031 0.000 1.019 139 F HN 0.156 nan 8.300 nan 0.000 0.489 140 D N -0.150 120.300 120.400 0.083 0.000 2.123 140 D HA -0.209 4.433 4.640 0.003 0.000 0.196 140 D C 1.740 178.003 176.300 -0.062 0.000 0.992 140 D CA 1.698 55.703 54.000 0.008 0.000 0.833 140 D CB -0.559 40.273 40.800 0.053 0.000 0.954 140 D HN 0.385 nan 8.370 nan 0.000 0.455 141 N N -0.235 118.441 118.700 -0.040 0.000 2.166 141 N HA -0.061 4.680 4.740 0.003 0.000 0.186 141 N C 1.725 177.179 175.510 -0.092 0.000 1.019 141 N CA 0.466 53.489 53.050 -0.046 0.000 0.856 141 N CB 0.029 38.507 38.487 -0.014 0.000 0.993 141 N HN 0.134 nan 8.380 nan 0.000 0.426 142 I N 0.802 121.279 120.570 -0.155 0.000 2.252 142 I HA -0.229 3.942 4.170 0.003 0.000 0.245 142 I C 1.951 177.912 176.117 -0.260 0.000 1.102 142 I CA 0.923 62.100 61.300 -0.205 0.000 1.385 142 I CB -0.191 37.658 38.000 -0.252 0.000 1.064 142 I HN 0.139 nan 8.210 nan 0.000 0.414 143 I N 0.228 120.572 120.570 -0.376 0.000 2.194 143 I HA -0.346 3.826 4.170 0.003 0.000 0.246 143 I C 2.639 178.678 176.117 -0.129 0.000 1.093 143 I CA 1.378 62.519 61.300 -0.266 0.000 1.355 143 I CB -0.300 37.562 38.000 -0.231 0.000 1.046 143 I HN 0.158 nan 8.210 nan 0.000 0.413 144 S N -0.003 115.638 115.700 -0.098 0.000 2.387 144 S HA -0.284 4.188 4.470 0.003 0.000 0.230 144 S C 1.841 176.413 174.600 -0.046 0.000 1.035 144 S CA 1.362 59.530 58.200 -0.053 0.000 1.014 144 S CB -0.313 62.864 63.200 -0.038 0.000 0.836 144 S HN 0.509 nan 8.310 nan 0.000 0.466 145 Q N -0.049 119.716 119.800 -0.058 0.000 2.437 145 Q HA 0.072 4.414 4.340 0.003 0.000 0.210 145 Q C 1.240 177.219 176.000 -0.035 0.000 0.972 145 Q CA 0.428 56.207 55.803 -0.041 0.000 0.903 145 Q CB -0.258 28.454 28.738 -0.043 0.000 0.967 145 Q HN 0.623 nan 8.270 nan 0.000 0.486 146 G N 1.025 109.800 108.800 -0.042 0.000 2.338 146 G HA2 -0.248 3.714 3.960 0.003 0.000 0.296 146 G HA3 -0.248 3.714 3.960 0.003 0.000 0.296 146 G C 0.525 175.412 174.900 -0.021 0.000 1.040 146 G CA 0.463 45.545 45.100 -0.029 0.000 1.004 146 G HN 0.456 nan 8.290 nan 0.000 0.509 147 V N -3.444 116.453 119.914 -0.028 0.000 3.539 147 V HA 0.511 4.632 4.120 0.003 0.000 0.262 147 V C 1.309 177.399 176.094 -0.006 0.000 1.381 147 V CA 0.173 62.464 62.300 -0.015 0.000 1.060 147 V CB 0.020 31.834 31.823 -0.015 0.000 0.842 147 V HN 0.327 nan 8.190 nan 0.000 0.445 148 L N 2.098 123.312 121.223 -0.014 0.000 2.410 148 L HA 0.266 4.608 4.340 0.003 0.000 0.273 148 L C 1.736 178.625 176.870 0.031 0.000 1.152 148 L CA 0.234 55.083 54.840 0.016 0.000 0.855 148 L CB 0.992 43.060 42.059 0.015 0.000 1.129 148 L HN 0.253 nan 8.230 nan 0.000 0.463 149 K N 2.185 122.612 120.400 0.045 0.000 2.063 149 K HA -0.074 4.248 4.320 0.003 0.000 0.208 149 K C 0.276 176.905 176.600 0.049 0.000 1.048 149 K CA 1.369 57.681 56.287 0.043 0.000 0.928 149 K CB 0.307 32.835 32.500 0.046 0.000 0.713 149 K HN 0.602 nan 8.250 nan 0.000 0.442 150 E N -0.249 119.994 120.200 0.073 0.000 2.369 150 E HA 0.040 4.392 4.350 0.003 0.000 0.270 150 E C -1.507 175.176 176.600 0.139 0.000 0.909 150 E CA -0.604 55.845 56.400 0.082 0.000 0.775 150 E CB 1.724 31.466 29.700 0.069 0.000 1.270 150 E HN 0.018 nan 8.360 nan 0.000 0.445 151 D N 2.395 122.883 120.400 0.147 0.000 2.845 151 D HA 0.161 4.803 4.640 0.003 0.000 0.235 151 D C -1.069 175.438 176.300 0.345 0.000 1.158 151 D CA -0.054 54.097 54.000 0.252 0.000 0.990 151 D CB -0.319 40.589 40.800 0.180 0.000 1.094 151 D HN 0.233 nan 8.370 nan 0.000 0.486 152 V N -0.677 119.457 119.914 0.367 0.000 3.178 152 V HA 0.846 4.968 4.120 0.003 0.000 0.302 152 V C -1.242 174.953 176.094 0.167 0.000 1.262 152 V CA -1.116 61.257 62.300 0.122 0.000 1.030 152 V CB 1.792 33.605 31.823 -0.016 0.000 1.074 152 V HN 0.055 nan 8.190 nan 0.000 0.438 153 F N 0.232 120.119 119.950 -0.105 0.000 2.629 153 F HA 0.979 5.507 4.527 0.002 0.000 0.316 153 F C -0.373 175.437 175.800 0.016 0.000 1.081 153 F CA -0.801 57.135 58.000 -0.107 0.000 0.954 153 F CB 1.675 40.473 39.000 -0.337 0.000 1.337 153 F HN 0.604 nan 8.300 nan 0.000 0.474 154 S N 0.591 116.422 115.700 0.218 0.000 2.564 154 S HA 0.737 5.209 4.470 0.003 0.000 0.274 154 S C -1.869 172.711 174.600 -0.034 0.000 1.124 154 S CA -0.551 57.726 58.200 0.129 0.000 0.869 154 S CB 1.677 65.014 63.200 0.228 0.000 1.105 154 S HN 0.498 nan 8.310 nan 0.000 0.472 155 F N 2.186 121.927 119.950 -0.349 0.000 2.518 155 F HA 0.464 4.994 4.527 0.005 0.000 0.323 155 F C -0.729 174.705 175.800 -0.610 0.000 1.129 155 F CA -0.720 57.038 58.000 -0.403 0.000 0.920 155 F CB 1.312 40.051 39.000 -0.435 0.000 1.160 155 F HN 0.607 nan 8.300 nan 0.000 0.440 156 Y N 4.666 124.782 120.300 -0.307 0.000 2.328 156 Y HA 0.463 5.015 4.550 0.003 0.000 0.337 156 Y C -1.712 174.196 175.900 0.013 0.000 0.966 156 Y CA -1.529 56.488 58.100 -0.139 0.000 1.136 156 Y CB 0.665 39.135 38.460 0.017 0.000 1.170 156 Y HN 0.546 nan 8.280 nan 0.000 0.470 157 Y N 6.179 126.023 120.300 -0.761 0.000 2.388 157 Y HA 0.203 4.755 4.550 0.003 0.000 0.328 157 Y C 0.299 175.672 175.900 -0.879 0.000 0.963 157 Y CA -1.322 56.248 58.100 -0.884 0.000 1.240 157 Y CB 1.078 38.976 38.460 -0.936 0.000 1.118 157 Y HN 0.650 nan 8.280 nan 0.000 0.484 158 N N 2.511 120.794 118.700 -0.694 0.000 2.371 158 N HA 0.085 4.826 4.740 0.003 0.000 0.243 158 N C -0.145 175.364 175.510 -0.002 0.000 1.287 158 N CA -0.157 52.707 53.050 -0.311 0.000 0.911 158 N CB 0.622 39.076 38.487 -0.054 0.000 1.142 158 N HN 0.572 nan 8.380 nan 0.000 0.451 159 R N 0.544 121.067 120.500 0.038 0.000 2.784 159 R HA 0.057 4.399 4.340 0.003 0.000 0.266 159 R C -0.173 176.157 176.300 0.051 0.000 1.044 159 R CA -0.090 56.042 56.100 0.054 0.000 1.151 159 R CB 0.058 30.382 30.300 0.039 0.000 1.037 159 R HN 0.536 nan 8.270 nan 0.000 0.478 160 D N -0.536 119.883 120.400 0.032 0.000 2.362 160 D HA 0.109 4.751 4.640 0.003 0.000 0.242 160 D C -0.643 175.667 176.300 0.015 0.000 1.132 160 D CA 0.431 54.433 54.000 0.003 0.000 0.907 160 D CB 0.932 41.727 40.800 -0.009 0.000 1.195 160 D HN 0.237 nan 8.370 nan 0.000 0.429 161 S N 0.887 116.594 115.700 0.010 0.000 2.568 161 S HA 0.265 4.737 4.470 0.003 0.000 0.293 161 S C 0.491 175.100 174.600 0.015 0.000 1.089 161 S CA -0.628 57.584 58.200 0.020 0.000 0.945 161 S CB 1.285 64.504 63.200 0.032 0.000 1.077 161 S HN 0.439 nan 8.310 nan 0.000 0.485 162 E N 1.153 121.364 120.200 0.018 0.000 2.442 162 E HA 0.061 4.413 4.350 0.003 0.000 0.195 162 E C -0.282 176.331 176.600 0.021 0.000 1.030 162 E CA 0.127 56.538 56.400 0.018 0.000 0.869 162 E CB 0.071 29.781 29.700 0.018 0.000 0.857 162 E HN 0.440 nan 8.360 nan 0.000 0.505 163 N N 0.644 119.359 118.700 0.025 0.000 2.525 163 N HA 0.046 4.788 4.740 0.003 0.000 0.271 163 N C 0.638 176.165 175.510 0.028 0.000 1.194 163 N CA 0.052 53.119 53.050 0.027 0.000 0.964 163 N CB 1.416 39.921 38.487 0.031 0.000 1.126 163 N HN -0.151 nan 8.380 nan 0.000 0.452 164 S N 0.834 116.550 115.700 0.027 0.000 2.368 164 S HA -0.156 4.316 4.470 0.003 0.000 0.224 164 S C 1.287 175.907 174.600 0.032 0.000 1.029 164 S CA 0.969 59.185 58.200 0.028 0.000 0.988 164 S CB -0.097 63.118 63.200 0.026 0.000 0.838 164 S HN 0.703 nan 8.310 nan 0.000 0.462 165 Q N 1.022 120.842 119.800 0.034 0.000 2.247 165 Q HA 0.297 4.639 4.340 0.003 0.000 0.205 165 Q C 0.089 176.119 176.000 0.051 0.000 0.896 165 Q CA -0.069 55.758 55.803 0.039 0.000 0.950 165 Q CB -0.006 28.752 28.738 0.034 0.000 1.054 165 Q HN 0.229 nan 8.270 nan 0.000 0.482 166 S N 1.934 117.666 115.700 0.054 0.000 2.457 166 S HA 0.427 4.899 4.470 0.003 0.000 0.289 166 S C -0.004 174.643 174.600 0.079 0.000 1.163 166 S CA -1.010 57.234 58.200 0.073 0.000 1.078 166 S CB 0.561 63.800 63.200 0.066 0.000 0.987 166 S HN 0.517 nan 8.310 nan 0.000 0.482 167 L N 4.563 125.854 121.223 0.113 0.000 2.319 167 L HA 0.656 4.997 4.340 0.003 0.000 0.280 167 L C 1.182 178.122 176.870 0.116 0.000 1.099 167 L CA -0.442 54.467 54.840 0.114 0.000 0.828 167 L CB 0.324 42.470 42.059 0.145 0.000 1.150 167 L HN 0.746 nan 8.230 nan 0.000 0.442 168 G N 2.916 111.753 108.800 0.061 0.000 2.408 168 G HA2 0.360 4.321 3.960 0.003 0.000 0.217 168 G HA3 0.360 4.321 3.960 0.003 0.000 0.217 168 G C 0.548 175.501 174.900 0.090 0.000 1.150 168 G CA 0.579 45.705 45.100 0.044 0.000 0.776 168 G HN 1.132 nan 8.290 nan 0.000 0.542 169 G N -2.088 106.767 108.800 0.092 0.000 2.488 169 G HA2 0.524 4.486 3.960 0.003 0.000 0.301 169 G HA3 0.524 4.486 3.960 0.003 0.000 0.301 169 G C -2.012 172.980 174.900 0.154 0.000 1.339 169 G CA -0.359 44.788 45.100 0.077 0.000 0.803 169 G HN 0.352 nan 8.290 nan 0.000 0.482 170 Q N -0.556 119.338 119.800 0.158 0.000 2.327 170 Q HA 0.540 4.882 4.340 0.003 0.000 0.265 170 Q C -1.991 173.940 176.000 -0.115 0.000 0.993 170 Q CA -0.750 55.095 55.803 0.070 0.000 0.885 170 Q CB 2.646 31.489 28.738 0.175 0.000 1.379 170 Q HN 0.754 nan 8.270 nan 0.000 0.408 171 I N 3.638 124.024 120.570 -0.307 0.000 2.378 171 I HA 0.496 4.667 4.170 0.003 0.000 0.291 171 I C -1.354 174.597 176.117 -0.277 0.000 0.992 171 I CA -0.827 60.144 61.300 -0.548 0.000 1.154 171 I CB 1.458 38.837 38.000 -1.035 0.000 1.315 171 I HN 0.420 nan 8.210 nan 0.000 0.448 172 V N 8.311 128.151 119.914 -0.124 0.000 2.370 172 V HA 0.324 4.446 4.120 0.003 0.000 0.279 172 V C 0.123 176.245 176.094 0.046 0.000 1.029 172 V CA -0.583 61.722 62.300 0.008 0.000 0.870 172 V CB 1.375 33.278 31.823 0.132 0.000 0.984 172 V HN 0.567 nan 8.190 nan 0.000 0.451 173 L N 4.958 126.211 121.223 0.050 0.000 2.278 173 L HA 0.587 4.929 4.340 0.003 0.000 0.287 173 L C 1.201 178.192 176.870 0.201 0.000 1.072 173 L CA 0.393 55.339 54.840 0.175 0.000 0.819 173 L CB 0.854 42.995 42.059 0.138 0.000 1.176 173 L HN 0.965 nan 8.230 nan 0.000 0.435 174 G N 2.146 111.120 108.800 0.290 0.000 2.134 174 G HA2 0.019 3.981 3.960 0.003 0.000 0.209 174 G HA3 0.019 3.981 3.960 0.003 0.000 0.209 174 G C 0.215 175.209 174.900 0.157 0.000 0.993 174 G CA -0.145 45.087 45.100 0.220 0.000 0.669 174 G HN 1.223 nan 8.290 nan 0.000 0.519 175 G N -1.822 107.072 108.800 0.156 0.000 2.367 175 G HA2 0.648 4.610 3.960 0.003 0.000 0.272 175 G HA3 0.648 4.610 3.960 0.003 0.000 0.272 175 G C -0.820 174.189 174.900 0.182 0.000 1.271 175 G CA 0.616 45.796 45.100 0.133 0.000 0.893 175 G HN 1.346 nan 8.290 nan 0.000 0.485 176 S N -0.277 115.562 115.700 0.233 0.000 2.569 176 S HA 0.616 5.088 4.470 0.003 0.000 0.280 176 S C -1.765 173.030 174.600 0.325 0.000 1.111 176 S CA -0.577 57.859 58.200 0.394 0.000 0.887 176 S CB 2.136 65.627 63.200 0.485 0.000 1.095 176 S HN 0.669 nan 8.310 nan 0.000 0.476 177 D N 2.580 123.178 120.400 0.330 0.000 2.396 177 D HA 0.308 4.949 4.640 0.003 0.000 0.225 177 D C -1.542 174.635 176.300 -0.204 0.000 1.121 177 D CA -2.143 51.916 54.000 0.098 0.000 0.853 177 D CB 1.364 42.259 40.800 0.159 0.000 1.043 177 D HN 0.099 nan 8.370 nan 0.000 0.500 178 P HA -0.126 nan 4.420 nan 0.000 0.230 178 P C 1.091 177.911 177.300 -0.801 0.000 1.158 178 P CA 0.552 63.069 63.100 -0.972 0.000 0.769 178 P CB 0.591 31.978 31.700 -0.521 0.000 0.807 179 Q N -0.523 118.960 119.800 -0.529 0.000 2.364 179 Q HA -0.125 4.216 4.340 0.003 0.000 0.207 179 Q C 0.986 176.570 176.000 -0.694 0.000 0.970 179 Q CA 1.397 56.871 55.803 -0.549 0.000 0.888 179 Q CB -0.742 27.690 28.738 -0.510 0.000 0.951 179 Q HN 0.467 nan 8.270 nan 0.000 0.469 180 H N -1.828 116.996 119.070 -0.409 0.000 2.581 180 H HA 0.221 4.779 4.556 0.003 0.000 0.275 180 H C -1.110 174.107 175.328 -0.184 0.000 1.126 180 H CA -0.341 55.493 56.048 -0.356 0.000 1.097 180 H CB 0.439 29.912 29.762 -0.483 0.000 1.626 180 H HN 0.178 nan 8.280 nan 0.000 0.565 181 Y N -1.192 118.932 120.300 -0.294 0.000 2.655 181 Y HA 0.563 5.114 4.550 0.003 0.000 0.336 181 Y C -1.201 174.553 175.900 -0.243 0.000 1.154 181 Y CA -1.466 56.470 58.100 -0.274 0.000 1.055 181 Y CB 1.423 39.567 38.460 -0.528 0.000 1.295 181 Y HN 0.067 nan 8.280 nan 0.000 0.465 182 E N 0.614 120.850 120.200 0.061 0.000 2.456 182 E HA 0.648 4.999 4.350 0.003 0.000 0.276 182 E C -0.025 176.602 176.600 0.046 0.000 0.981 182 E CA -1.059 55.337 56.400 -0.006 0.000 0.814 182 E CB 1.996 31.667 29.700 -0.048 0.000 1.382 182 E HN 1.501 nan 8.360 nan 0.000 0.459 183 G N 0.925 109.734 108.800 0.015 0.000 2.645 183 G HA2 -0.283 3.678 3.960 0.003 0.000 0.246 183 G HA3 -0.283 3.678 3.960 0.003 0.000 0.246 183 G C -0.843 174.049 174.900 -0.013 0.000 1.322 183 G CA 0.046 45.157 45.100 0.019 0.000 0.898 183 G HN 0.728 nan 8.290 nan 0.000 0.573 184 N N -0.935 117.730 118.700 -0.058 0.000 2.492 184 N HA 0.597 5.338 4.740 0.003 0.000 0.289 184 N C -0.018 175.277 175.510 -0.358 0.000 1.133 184 N CA -0.615 52.326 53.050 -0.182 0.000 0.961 184 N CB 0.834 39.199 38.487 -0.203 0.000 1.186 184 N HN 0.416 nan 8.380 nan 0.000 0.493 185 F N 0.788 120.527 119.950 -0.352 0.000 2.553 185 F HA 0.068 4.596 4.527 0.002 0.000 0.356 185 F C 0.580 175.955 175.800 -0.708 0.000 1.142 185 F CA 0.633 58.312 58.000 -0.534 0.000 1.322 185 F CB 0.351 38.907 39.000 -0.740 0.000 1.126 185 F HN 0.395 nan 8.300 nan 0.000 0.599 186 H N 1.587 120.580 119.070 -0.128 0.000 2.589 186 H HA 0.370 4.928 4.556 0.004 0.000 0.351 186 H C -1.348 173.885 175.328 -0.159 0.000 1.074 186 H CA -0.649 55.373 56.048 -0.043 0.000 1.203 186 H CB 1.123 30.966 29.762 0.135 0.000 1.558 186 H HN 0.424 nan 8.280 nan 0.000 0.522 187 Y N 2.230 122.642 120.300 0.186 0.000 2.420 187 Y HA 0.489 5.040 4.550 0.002 0.000 0.334 187 Y C -0.437 175.496 175.900 0.055 0.000 1.094 187 Y CA -0.926 57.197 58.100 0.038 0.000 1.126 187 Y CB 1.184 39.631 38.460 -0.021 0.000 1.217 187 Y HN 0.395 nan 8.280 nan 0.000 0.462 188 I N 1.805 122.465 120.570 0.150 0.000 2.545 188 I HA 0.276 4.447 4.170 0.003 0.000 0.292 188 I C -0.653 175.508 176.117 0.072 0.000 1.040 188 I CA -0.761 60.602 61.300 0.106 0.000 1.068 188 I CB 1.734 39.784 38.000 0.084 0.000 1.251 188 I HN 0.557 nan 8.210 nan 0.000 0.424 189 N N 4.707 123.440 118.700 0.056 0.000 2.525 189 N HA 0.442 5.183 4.740 0.003 0.000 0.271 189 N C -0.830 174.696 175.510 0.026 0.000 1.194 189 N CA -0.696 52.373 53.050 0.032 0.000 0.964 189 N CB 0.721 39.216 38.487 0.013 0.000 1.126 189 N HN 0.380 nan 8.380 nan 0.000 0.452 190 L N 2.458 123.692 121.223 0.019 0.000 2.461 190 L HA 0.042 4.384 4.340 0.003 0.000 0.272 190 L C 1.549 178.397 176.870 -0.036 0.000 1.197 190 L CA -0.177 54.661 54.840 -0.003 0.000 0.836 190 L CB 0.390 42.410 42.059 -0.065 0.000 1.105 190 L HN 0.630 nan 8.230 nan 0.000 0.477 191 I N 1.249 121.798 120.570 -0.035 0.000 2.091 191 I HA -0.248 3.924 4.170 0.003 0.000 0.239 191 I C 1.173 177.242 176.117 -0.080 0.000 1.061 191 I CA 1.797 63.070 61.300 -0.045 0.000 1.317 191 I CB -0.218 37.761 38.000 -0.035 0.000 1.031 191 I HN 0.652 nan 8.210 nan 0.000 0.401 192 K N 0.012 120.334 120.400 -0.129 0.000 2.469 192 K HA 0.284 4.605 4.320 0.003 0.000 0.254 192 K C -0.517 175.885 176.600 -0.331 0.000 0.939 192 K CA -0.615 55.560 56.287 -0.186 0.000 0.812 192 K CB 1.633 34.033 32.500 -0.166 0.000 1.301 192 K HN -0.147 nan 8.250 nan 0.000 0.433 193 T N 0.635 114.966 114.554 -0.373 0.000 2.946 193 T HA 0.265 4.617 4.350 0.003 0.000 0.312 193 T C 1.116 175.308 174.700 -0.848 0.000 1.066 193 T CA 2.314 64.015 62.100 -0.665 0.000 1.138 193 T CB -0.352 68.287 68.868 -0.382 0.000 1.014 193 T HN 0.946 nan 8.240 nan 0.000 0.544 194 G N 2.552 110.343 108.800 -1.681 0.000 2.316 194 G HA2 -0.097 3.865 3.960 0.003 0.000 0.203 194 G HA3 -0.097 3.865 3.960 0.003 0.000 0.203 194 G C -0.216 174.265 174.900 -0.698 0.000 0.999 194 G CA -0.062 44.434 45.100 -1.006 0.000 0.649 194 G HN 1.118 nan 8.290 nan 0.000 0.489 195 V N -1.039 118.425 119.914 -0.751 0.000 2.932 195 V HA 0.570 4.692 4.120 0.003 0.000 0.307 195 V C -0.640 175.378 176.094 -0.127 0.000 1.147 195 V CA -0.902 61.266 62.300 -0.220 0.000 0.951 195 V CB 1.773 33.542 31.823 -0.089 0.000 1.031 195 V HN 0.303 nan 8.190 nan 0.000 0.426 196 W N 2.692 124.149 121.300 0.261 0.000 1.518 196 W HA 0.538 5.200 4.660 0.003 0.000 0.426 196 W C 0.473 177.080 176.519 0.147 0.000 0.675 196 W CA 0.078 57.584 57.345 0.268 0.000 1.936 196 W CB 0.358 29.994 29.460 0.294 0.000 1.749 196 W HN 0.600 nan 8.180 nan 0.000 0.247 197 Q N 2.768 122.712 119.800 0.240 0.000 2.347 197 Q HA 0.588 4.930 4.340 0.003 0.000 0.271 197 Q C -0.617 175.434 176.000 0.085 0.000 1.064 197 Q CA -0.763 55.124 55.803 0.139 0.000 0.800 197 Q CB 1.905 30.694 28.738 0.084 0.000 1.304 197 Q HN 0.433 nan 8.270 nan 0.000 0.438 198 I N -0.662 119.950 120.570 0.070 0.000 3.002 198 I HA 0.570 4.742 4.170 0.003 0.000 0.310 198 I C -0.792 175.339 176.117 0.024 0.000 1.087 198 I CA -1.312 60.013 61.300 0.043 0.000 1.017 198 I CB 2.046 40.074 38.000 0.046 0.000 1.226 198 I HN 0.516 nan 8.210 nan 0.000 0.443 199 Q N 3.034 122.841 119.800 0.011 0.000 2.332 199 Q HA 0.371 4.713 4.340 0.003 0.000 0.263 199 Q C -0.913 175.075 176.000 -0.020 0.000 0.979 199 Q CA 0.396 56.198 55.803 -0.002 0.000 0.885 199 Q CB 0.980 29.710 28.738 -0.012 0.000 1.218 199 Q HN 0.737 nan 8.270 nan 0.000 0.405 200 M N 4.048 123.627 119.600 -0.035 0.000 2.243 200 M HA 0.333 4.815 4.480 0.003 0.000 0.324 200 M C -0.457 175.789 176.300 -0.089 0.000 1.031 200 M CA -0.150 55.108 55.300 -0.070 0.000 0.949 200 M CB 1.157 33.690 32.600 -0.111 0.000 1.615 200 M HN 0.639 nan 8.290 nan 0.000 0.430 201 K N 2.642 122.951 120.400 -0.153 0.000 2.361 201 K HA 0.382 4.703 4.320 0.003 0.000 0.196 201 K C 0.417 176.958 176.600 -0.099 0.000 1.039 201 K CA 0.317 56.482 56.287 -0.203 0.000 1.001 201 K CB 0.616 32.810 32.500 -0.510 0.000 0.795 201 K HN 0.849 nan 8.250 nan 0.000 0.495 202 G N 0.002 108.778 108.800 -0.040 0.000 2.442 202 G HA2 0.361 4.323 3.960 0.003 0.000 0.296 202 G HA3 0.361 4.323 3.960 0.003 0.000 0.296 202 G C -1.873 172.977 174.900 -0.083 0.000 1.564 202 G CA -0.754 44.335 45.100 -0.018 0.000 0.828 202 G HN -0.132 nan 8.290 nan 0.000 0.571 203 V N 1.103 120.914 119.914 -0.171 0.000 2.531 203 V HA 0.788 4.910 4.120 0.003 0.000 0.301 203 V C 0.181 176.128 176.094 -0.246 0.000 1.034 203 V CA -0.509 61.588 62.300 -0.339 0.000 0.865 203 V CB 1.542 33.051 31.823 -0.523 0.000 0.995 203 V HN 1.279 nan 8.190 nan 0.000 0.424 204 S N 3.579 119.111 115.700 -0.281 0.000 2.536 204 S HA 0.829 5.301 4.470 0.003 0.000 0.298 204 S C -0.973 173.505 174.600 -0.202 0.000 1.083 204 S CA -0.795 57.295 58.200 -0.183 0.000 0.995 204 S CB 2.078 65.201 63.200 -0.129 0.000 1.058 204 S HN 0.397 nan 8.310 nan 0.000 0.488 205 V N 3.018 122.856 119.914 -0.126 0.000 2.325 205 V HA 0.707 4.829 4.120 0.003 0.000 0.280 205 V C 1.060 177.123 176.094 -0.051 0.000 1.016 205 V CA 0.694 62.935 62.300 -0.099 0.000 0.818 205 V CB 0.009 31.786 31.823 -0.078 0.000 1.019 205 V HN 1.583 nan 8.190 nan 0.000 0.434 206 G N 4.940 113.717 108.800 -0.039 0.000 2.523 206 G HA2 -0.259 3.703 3.960 0.003 0.000 0.271 206 G HA3 -0.259 3.703 3.960 0.003 0.000 0.271 206 G C 0.656 175.537 174.900 -0.032 0.000 1.146 206 G CA 0.286 45.374 45.100 -0.020 0.000 0.961 206 G HN 1.059 nan 8.290 nan 0.000 0.549 207 S N 1.038 116.723 115.700 -0.024 0.000 2.577 207 S HA 0.573 5.045 4.470 0.003 0.000 0.239 207 S C 0.091 174.675 174.600 -0.026 0.000 1.236 207 S CA 1.105 59.290 58.200 -0.026 0.000 1.233 207 S CB -1.184 62.005 63.200 -0.018 0.000 0.908 207 S HN 2.105 nan 8.310 nan 0.000 0.493 208 S N 0.103 115.782 115.700 -0.034 0.000 2.584 208 S HA 0.227 4.699 4.470 0.003 0.000 0.282 208 S C -0.645 173.932 174.600 -0.039 0.000 1.138 208 S CA -0.718 57.465 58.200 -0.029 0.000 0.987 208 S CB 0.685 63.873 63.200 -0.019 0.000 1.137 208 S HN 0.118 nan 8.310 nan 0.000 0.457 209 T N 4.599 119.133 114.554 -0.033 0.000 3.462 209 T HA 0.240 4.592 4.350 0.003 0.000 0.257 209 T C 1.333 176.023 174.700 -0.016 0.000 1.015 209 T CA -0.172 61.909 62.100 -0.032 0.000 1.135 209 T CB -0.893 67.967 68.868 -0.014 0.000 1.061 209 T HN 0.749 nan 8.240 nan 0.000 0.772 210 L N 0.705 121.917 121.223 -0.018 0.000 2.554 210 L HA 0.506 4.848 4.340 0.003 0.000 0.225 210 L C 0.212 177.097 176.870 0.024 0.000 1.104 210 L CA 0.465 55.307 54.840 0.002 0.000 0.866 210 L CB -0.321 41.738 42.059 0.000 0.000 1.047 210 L HN 0.311 nan 8.230 nan 0.000 0.468 211 L N -1.366 119.872 121.223 0.024 0.000 2.323 211 L HA 0.377 4.719 4.340 0.003 0.000 0.265 211 L C 0.455 177.365 176.870 0.066 0.000 1.012 211 L CA -1.175 53.716 54.840 0.085 0.000 0.820 211 L CB 1.762 43.915 42.059 0.156 0.000 1.334 211 L HN 0.030 nan 8.230 nan 0.000 0.427 212 c N 0.948 119.631 118.600 0.138 0.000 4.114 212 c HA -0.150 4.422 4.570 0.003 0.000 0.300 212 c C 1.805 175.922 174.090 0.045 0.000 1.423 212 c CA 0.686 57.078 56.329 0.106 0.000 2.034 212 c CB -1.656 40.868 42.510 0.023 0.000 1.299 212 c HN 0.994 nan 8.230 nan 0.000 0.727 213 E N -0.135 120.094 120.200 0.048 0.000 2.150 213 E HA -0.132 4.220 4.350 0.003 0.000 0.193 213 E C 0.908 177.522 176.600 0.023 0.000 0.985 213 E CA 1.439 57.856 56.400 0.029 0.000 0.814 213 E CB -0.039 29.678 29.700 0.029 0.000 0.752 213 E HN 0.772 nan 8.360 nan 0.000 0.466 214 D N -0.212 120.206 120.400 0.030 0.000 2.559 214 D HA 0.235 4.876 4.640 0.003 0.000 0.234 214 D C 0.304 176.615 176.300 0.018 0.000 1.226 214 D CA 0.277 54.289 54.000 0.021 0.000 0.830 214 D CB 0.719 41.533 40.800 0.024 0.000 1.028 214 D HN 0.137 nan 8.370 nan 0.000 0.492 215 G N 0.561 109.370 108.800 0.014 0.000 2.716 215 G HA2 -0.008 3.954 3.960 0.003 0.000 0.686 215 G HA3 -0.008 3.954 3.960 0.003 0.000 0.686 215 G C 0.078 175.005 174.900 0.046 0.000 1.337 215 G CA -0.694 44.409 45.100 0.006 0.000 0.829 215 G HN 0.643 nan 8.290 nan 0.000 0.599 216 c N -0.313 118.318 118.600 0.052 0.000 3.266 216 c HA 0.857 5.429 4.570 0.003 0.000 0.369 216 c C -0.910 173.245 174.090 0.108 0.000 1.580 216 c CA -1.278 55.124 56.329 0.122 0.000 1.165 216 c CB 0.869 43.530 42.510 0.252 0.000 1.835 216 c HN 1.328 nan 8.230 nan 0.000 0.433 217 L N 1.758 123.090 121.223 0.181 0.000 2.325 217 L HA 0.772 5.113 4.340 0.003 0.000 0.278 217 L C 0.412 177.393 176.870 0.185 0.000 1.023 217 L CA -0.304 54.619 54.840 0.139 0.000 0.811 217 L CB 1.448 43.577 42.059 0.117 0.000 1.249 217 L HN 1.147 nan 8.230 nan 0.000 0.431 218 A N 3.515 126.390 122.820 0.092 0.000 2.310 218 A HA 0.635 4.957 4.320 0.003 0.000 0.304 218 A C -1.033 176.590 177.584 0.065 0.000 1.231 218 A CA -0.501 51.570 52.037 0.057 0.000 0.799 218 A CB 0.656 19.605 19.000 -0.086 0.000 1.162 218 A HN 0.580 nan 8.150 nan 0.000 0.486 219 L N 3.722 125.003 121.223 0.097 0.000 2.331 219 L HA 0.503 4.844 4.340 0.003 0.000 0.278 219 L C -0.461 176.461 176.870 0.087 0.000 1.106 219 L CA 0.210 55.120 54.840 0.116 0.000 0.824 219 L CB 1.364 43.498 42.059 0.125 0.000 1.142 219 L HN 0.393 nan 8.230 nan 0.000 0.443 220 V N 4.925 124.927 119.914 0.148 0.000 2.304 220 V HA 0.303 4.425 4.120 0.003 0.000 0.269 220 V C -0.511 175.668 176.094 0.142 0.000 1.036 220 V CA -0.465 61.912 62.300 0.128 0.000 0.840 220 V CB 0.767 32.696 31.823 0.177 0.000 1.036 220 V HN 0.700 nan 8.190 nan 0.000 0.466 221 D N 3.451 123.884 120.400 0.056 0.000 2.438 221 D HA 0.173 4.815 4.640 0.003 0.000 0.257 221 D C 1.449 177.716 176.300 -0.055 0.000 1.148 221 D CA -0.111 53.898 54.000 0.016 0.000 0.902 221 D CB 1.748 42.586 40.800 0.063 0.000 1.062 221 D HN 0.585 nan 8.370 nan 0.000 0.518 222 T N -0.340 114.076 114.554 -0.231 0.000 2.977 222 T HA -0.044 4.308 4.350 0.003 0.000 0.271 222 T C 1.600 176.295 174.700 -0.009 0.000 1.105 222 T CA 0.852 62.761 62.100 -0.319 0.000 1.116 222 T CB 0.046 68.296 68.868 -1.029 0.000 0.878 222 T HN 0.298 nan 8.240 nan 0.000 0.509 223 G N 0.323 109.106 108.800 -0.028 0.000 3.088 223 G HA2 0.552 4.513 3.960 0.003 0.000 0.217 223 G HA3 0.552 4.513 3.960 0.003 0.000 0.217 223 G C 0.379 175.277 174.900 -0.003 0.000 1.159 223 G CA 0.013 45.104 45.100 -0.016 0.000 0.760 223 G HN 0.812 nan 8.290 nan 0.000 0.550 224 A N 0.006 122.842 122.820 0.028 0.000 2.305 224 A HA 0.664 4.986 4.320 0.003 0.000 0.322 224 A C 1.339 178.910 177.584 -0.023 0.000 1.187 224 A CA -0.117 51.931 52.037 0.018 0.000 0.825 224 A CB 1.214 20.252 19.000 0.063 0.000 1.164 224 A HN 0.069 nan 8.150 nan 0.000 0.498 225 S N 0.633 116.214 115.700 -0.198 0.000 2.368 225 S HA -0.022 4.450 4.470 0.003 0.000 0.225 225 S C 0.267 174.643 174.600 -0.373 0.000 1.030 225 S CA 1.433 59.364 58.200 -0.449 0.000 0.999 225 S CB -0.364 62.188 63.200 -1.081 0.000 0.844 225 S HN 0.698 nan 8.310 nan 0.000 0.459 226 Y N -0.536 119.848 120.300 0.140 0.000 2.654 226 Y HA 0.563 5.115 4.550 0.003 0.000 0.327 226 Y C 0.069 176.077 175.900 0.181 0.000 1.122 226 Y CA -1.372 56.845 58.100 0.195 0.000 1.227 226 Y CB 0.723 39.304 38.460 0.201 0.000 1.370 226 Y HN -0.081 nan 8.280 nan 0.000 0.528 227 I N 1.963 122.779 120.570 0.410 0.000 2.352 227 I HA 0.205 4.377 4.170 0.003 0.000 0.290 227 I C -0.293 176.026 176.117 0.336 0.000 1.036 227 I CA 0.041 61.513 61.300 0.287 0.000 1.336 227 I CB 0.612 38.758 38.000 0.244 0.000 1.407 227 I HN 0.578 nan 8.210 nan 0.000 0.497 228 S N 4.429 120.296 115.700 0.278 0.000 2.600 228 S HA 0.943 5.415 4.470 0.003 0.000 0.300 228 S C -0.343 174.295 174.600 0.062 0.000 1.087 228 S CA -0.709 57.610 58.200 0.199 0.000 0.965 228 S CB 2.268 65.571 63.200 0.172 0.000 1.089 228 S HN 0.740 nan 8.310 nan 0.000 0.496 229 G N 0.373 109.013 108.800 -0.268 0.000 2.725 229 G HA2 0.606 4.568 3.960 0.003 0.000 0.288 229 G HA3 0.606 4.568 3.960 0.003 0.000 0.288 229 G C -0.412 174.173 174.900 -0.524 0.000 1.399 229 G CA -0.436 44.130 45.100 -0.890 0.000 0.859 229 G HN 1.383 nan 8.290 nan 0.000 0.479 230 S N -0.714 114.651 115.700 -0.557 0.000 2.558 230 S HA 0.107 4.579 4.470 0.003 0.000 0.287 230 S C 1.565 176.048 174.600 -0.194 0.000 1.321 230 S CA 0.969 59.004 58.200 -0.275 0.000 1.048 230 S CB 0.740 63.807 63.200 -0.223 0.000 0.844 230 S HN 0.642 nan 8.310 nan 0.000 0.512 231 T N 2.825 117.327 114.554 -0.087 0.000 2.624 231 T HA -0.208 4.144 4.350 0.003 0.000 0.268 231 T C 2.237 176.913 174.700 -0.040 0.000 1.041 231 T CA 2.242 64.325 62.100 -0.029 0.000 1.159 231 T CB -1.031 67.840 68.868 0.005 0.000 0.863 231 T HN 0.975 nan 8.240 nan 0.000 0.434 232 S N 1.626 117.297 115.700 -0.048 0.000 2.387 232 S HA -0.085 4.387 4.470 0.003 0.000 0.226 232 S C 2.320 176.892 174.600 -0.047 0.000 1.026 232 S CA 1.224 59.405 58.200 -0.031 0.000 0.972 232 S CB -0.653 62.538 63.200 -0.016 0.000 0.814 232 S HN 0.456 nan 8.310 nan 0.000 0.477 233 S N 2.482 118.123 115.700 -0.099 0.000 2.374 233 S HA -0.025 4.447 4.470 0.003 0.000 0.227 233 S C 1.815 176.355 174.600 -0.100 0.000 1.037 233 S CA 1.417 59.559 58.200 -0.097 0.000 1.024 233 S CB -0.511 62.510 63.200 -0.299 0.000 0.861 233 S HN 0.415 nan 8.310 nan 0.000 0.456 234 I N 1.875 122.343 120.570 -0.170 0.000 2.286 234 I HA -0.068 4.104 4.170 0.003 0.000 0.245 234 I C 2.455 178.465 176.117 -0.178 0.000 1.104 234 I CA 1.036 62.227 61.300 -0.181 0.000 1.397 234 I CB -1.463 36.421 38.000 -0.193 0.000 1.072 234 I HN 0.359 nan 8.210 nan 0.000 0.417 235 E N 0.863 121.020 120.200 -0.071 0.000 2.108 235 E HA -0.325 4.027 4.350 0.003 0.000 0.203 235 E C 2.166 178.748 176.600 -0.030 0.000 1.022 235 E CA 1.969 58.363 56.400 -0.009 0.000 0.823 235 E CB -0.155 29.564 29.700 0.032 0.000 0.744 235 E HN 0.392 nan 8.360 nan 0.000 0.456 236 K N 0.874 121.261 120.400 -0.023 0.000 2.057 236 K HA -0.126 4.196 4.320 0.003 0.000 0.206 236 K C 2.253 178.842 176.600 -0.018 0.000 1.050 236 K CA 0.807 57.092 56.287 -0.005 0.000 0.935 236 K CB -0.131 32.380 32.500 0.019 0.000 0.715 236 K HN 0.098 nan 8.250 nan 0.000 0.439 237 L N 0.441 121.645 121.223 -0.032 0.000 2.017 237 L HA -0.175 4.167 4.340 0.003 0.000 0.208 237 L C 2.187 179.001 176.870 -0.094 0.000 1.073 237 L CA 1.213 56.028 54.840 -0.042 0.000 0.745 237 L CB -0.137 41.917 42.059 -0.009 0.000 0.894 237 L HN 0.305 nan 8.230 nan 0.000 0.432 238 M N -0.679 118.811 119.600 -0.184 0.000 2.319 238 M HA -0.181 4.301 4.480 0.003 0.000 0.265 238 M C 2.055 178.327 176.300 -0.047 0.000 1.068 238 M CA 1.333 56.511 55.300 -0.203 0.000 1.118 238 M CB -1.115 31.155 32.600 -0.550 0.000 1.395 238 M HN 0.414 nan 8.290 nan 0.000 0.435 239 E N 0.635 120.823 120.200 -0.020 0.000 2.051 239 E HA -0.163 4.189 4.350 0.003 0.000 0.192 239 E C 1.966 178.573 176.600 0.012 0.000 0.991 239 E CA 1.476 57.885 56.400 0.014 0.000 0.799 239 E CB 0.120 29.830 29.700 0.016 0.000 0.748 239 E HN 0.425 nan 8.360 nan 0.000 0.449 240 A N 0.907 123.728 122.820 0.001 0.000 1.969 240 A HA -0.096 4.226 4.320 0.003 0.000 0.218 240 A C 2.129 179.723 177.584 0.018 0.000 1.169 240 A CA 0.905 52.946 52.037 0.006 0.000 0.635 240 A CB -0.435 18.563 19.000 -0.003 0.000 0.810 240 A HN 0.318 nan 8.150 nan 0.000 0.445 241 L N -1.277 119.957 121.223 0.019 0.000 2.492 241 L HA 0.130 4.472 4.340 0.003 0.000 0.223 241 L C 1.669 178.575 176.870 0.060 0.000 1.132 241 L CA 0.536 55.407 54.840 0.053 0.000 0.850 241 L CB -0.466 41.636 42.059 0.072 0.000 0.966 241 L HN 0.579 nan 8.230 nan 0.000 0.454 242 G N 0.679 109.508 108.800 0.048 0.000 2.176 242 G HA2 -0.259 3.703 3.960 0.003 0.000 0.252 242 G HA3 -0.259 3.703 3.960 0.003 0.000 0.252 242 G C 0.318 175.262 174.900 0.073 0.000 1.024 242 G CA 0.173 45.306 45.100 0.054 0.000 0.755 242 G HN 0.513 nan 8.290 nan 0.000 0.507 243 A N -0.635 122.239 122.820 0.090 0.000 2.322 243 A HA 0.768 5.090 4.320 0.003 0.000 0.269 243 A C 0.454 178.152 177.584 0.189 0.000 1.094 243 A CA 0.085 52.207 52.037 0.143 0.000 0.807 243 A CB 0.625 19.720 19.000 0.159 0.000 1.047 243 A HN 0.495 nan 8.150 nan 0.000 0.487 244 K N 1.149 121.649 120.400 0.168 0.000 2.164 244 K HA 0.408 4.730 4.320 0.003 0.000 0.258 244 K C -0.419 176.178 176.600 -0.006 0.000 0.951 244 K CA -0.604 55.740 56.287 0.094 0.000 0.844 244 K CB 1.932 34.448 32.500 0.026 0.000 1.099 244 K HN 0.615 nan 8.250 nan 0.000 0.435 245 K N 3.305 123.588 120.400 -0.194 0.000 2.234 245 K HA 0.212 4.534 4.320 0.003 0.000 0.282 245 K C -0.357 175.996 176.600 -0.412 0.000 1.039 245 K CA -0.263 55.606 56.287 -0.696 0.000 0.928 245 K CB 0.633 32.733 32.500 -0.667 0.000 1.039 245 K HN 0.543 nan 8.250 nan 0.000 0.470 246 R N 2.224 122.464 120.500 -0.432 0.000 2.917 246 R HA 0.211 4.553 4.340 0.003 0.000 0.220 246 R C 1.139 177.230 176.300 -0.349 0.000 1.485 246 R CA -0.942 54.982 56.100 -0.294 0.000 1.037 246 R CB -0.274 29.905 30.300 -0.201 0.000 1.929 246 R HN 0.402 nan 8.270 nan 0.000 0.526 247 L N 0.142 121.129 121.223 -0.394 0.000 2.005 247 L HA 0.006 4.348 4.340 0.003 0.000 0.207 247 L C 1.479 177.981 176.870 -0.614 0.000 1.072 247 L CA 1.899 56.363 54.840 -0.626 0.000 0.744 247 L CB -0.310 41.145 42.059 -1.006 0.000 0.895 247 L HN 0.564 nan 8.230 nan 0.000 0.433 248 F N -1.209 118.709 119.950 -0.053 0.000 2.727 248 F HA 0.210 4.739 4.527 0.003 0.000 0.302 248 F C 0.421 176.226 175.800 0.008 0.000 1.107 248 F CA -0.465 57.551 58.000 0.026 0.000 1.277 248 F CB 0.252 39.296 39.000 0.074 0.000 1.079 248 F HN 0.201 nan 8.300 nan 0.000 0.594 249 D N -2.038 118.339 120.400 -0.038 0.000 2.652 249 D HA 0.254 4.896 4.640 0.003 0.000 0.285 249 D C -1.450 174.648 176.300 -0.335 0.000 1.173 249 D CA -0.782 53.052 54.000 -0.276 0.000 0.981 249 D CB 0.798 41.500 40.800 -0.164 0.000 1.440 249 D HN -0.158 nan 8.370 nan 0.000 0.485 250 Y N -1.096 119.050 120.300 -0.256 0.000 2.487 250 Y HA 0.570 5.121 4.550 0.003 0.000 0.337 250 Y C 0.270 176.134 175.900 -0.061 0.000 1.076 250 Y CA -0.767 57.260 58.100 -0.122 0.000 1.115 250 Y CB 2.209 40.611 38.460 -0.098 0.000 1.235 250 Y HN 0.460 nan 8.280 nan 0.000 0.468 251 V N 0.273 120.259 119.914 0.121 0.000 3.130 251 V HA 0.963 5.085 4.120 0.003 0.000 0.310 251 V C -0.934 175.224 176.094 0.107 0.000 1.158 251 V CA -1.085 61.273 62.300 0.096 0.000 1.029 251 V CB 1.326 33.174 31.823 0.042 0.000 1.057 251 V HN 0.690 nan 8.190 nan 0.000 0.436 252 V N -0.753 119.216 119.914 0.093 0.000 3.126 252 V HA 0.681 4.803 4.120 0.003 0.000 0.314 252 V C -0.227 175.900 176.094 0.056 0.000 1.138 252 V CA -1.243 61.104 62.300 0.078 0.000 1.034 252 V CB 1.669 33.543 31.823 0.085 0.000 1.075 252 V HN 0.992 nan 8.190 nan 0.000 0.442 253 K N 0.454 120.883 120.400 0.048 0.000 2.401 253 K HA 0.252 4.574 4.320 0.003 0.000 0.278 253 K C 0.789 177.415 176.600 0.042 0.000 1.018 253 K CA 0.066 56.377 56.287 0.040 0.000 0.981 253 K CB 0.762 33.284 32.500 0.037 0.000 0.933 253 K HN 0.807 nan 8.250 nan 0.000 0.477 254 c N 2.413 121.034 118.600 0.034 0.000 2.413 254 c HA -0.146 4.426 4.570 0.003 0.000 0.277 254 c C 2.371 176.496 174.090 0.059 0.000 1.265 254 c CA 1.030 57.374 56.329 0.025 0.000 1.752 254 c CB -1.146 41.359 42.510 -0.008 0.000 1.998 254 c HN 0.982 nan 8.230 nan 0.000 0.489 255 N N 1.678 120.426 118.700 0.080 0.000 2.258 255 N HA -0.212 4.530 4.740 0.003 0.000 0.187 255 N C 1.163 176.725 175.510 0.086 0.000 1.012 255 N CA 1.646 54.761 53.050 0.108 0.000 0.870 255 N CB -0.700 37.835 38.487 0.080 0.000 0.977 255 N HN 0.660 nan 8.380 nan 0.000 0.434 256 E N 0.092 120.329 120.200 0.062 0.000 2.371 256 E HA 0.042 4.394 4.350 0.003 0.000 0.194 256 E C 2.042 178.669 176.600 0.045 0.000 1.012 256 E CA 0.419 56.850 56.400 0.051 0.000 0.860 256 E CB -0.172 29.557 29.700 0.048 0.000 0.811 256 E HN 0.552 nan 8.360 nan 0.000 0.502 257 G N 2.794 111.619 108.800 0.042 0.000 2.514 257 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 257 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 257 G C -0.769 174.122 174.900 -0.015 0.000 1.198 257 G CA 0.666 45.769 45.100 0.005 0.000 0.780 257 G HN 0.243 nan 8.290 nan 0.000 0.565 258 P HA -0.041 nan 4.420 nan 0.000 0.218 258 P C 1.895 179.195 177.300 0.001 0.000 1.148 258 P CA 2.015 65.129 63.100 0.024 0.000 0.822 258 P CB -0.213 31.535 31.700 0.081 0.000 0.784 259 T N -4.423 110.138 114.554 0.013 0.000 3.122 259 T HA 0.195 4.547 4.350 0.003 0.000 0.250 259 T C 0.623 175.336 174.700 0.022 0.000 1.067 259 T CA -0.196 61.913 62.100 0.014 0.000 0.966 259 T CB -0.825 68.054 68.868 0.018 0.000 1.002 259 T HN -0.084 nan 8.240 nan 0.000 0.542 260 L N 2.854 124.088 121.223 0.018 0.000 2.461 260 L HA 0.317 4.659 4.340 0.003 0.000 0.272 260 L C -1.587 175.334 176.870 0.085 0.000 1.197 260 L CA -1.884 52.993 54.840 0.061 0.000 0.836 260 L CB 0.182 42.288 42.059 0.077 0.000 1.105 260 L HN 0.136 nan 8.230 nan 0.000 0.477 261 P HA 0.141 nan 4.420 nan 0.000 0.277 261 P C -1.168 176.236 177.300 0.173 0.000 1.271 261 P CA -0.638 62.524 63.100 0.104 0.000 0.795 261 P CB 0.614 32.353 31.700 0.066 0.000 1.101 262 D N -0.150 120.316 120.400 0.110 0.000 2.362 262 D HA 0.287 4.928 4.640 0.003 0.000 0.242 262 D C 0.171 176.500 176.300 0.049 0.000 1.132 262 D CA 0.440 54.512 54.000 0.120 0.000 0.907 262 D CB 0.224 41.057 40.800 0.054 0.000 1.195 262 D HN 0.224 nan 8.370 nan 0.000 0.429 263 I N 0.785 121.364 120.570 0.016 0.000 2.436 263 I HA 0.222 4.393 4.170 0.003 0.000 0.289 263 I C -0.147 175.818 176.117 -0.253 0.000 1.010 263 I CA -0.570 60.606 61.300 -0.207 0.000 1.098 263 I CB 1.715 39.514 38.000 -0.336 0.000 1.266 263 I HN 0.022 nan 8.210 nan 0.000 0.434 264 S N 5.080 120.549 115.700 -0.385 0.000 2.537 264 S HA 0.705 5.177 4.470 0.003 0.000 0.301 264 S C -0.888 173.395 174.600 -0.528 0.000 1.092 264 S CA -0.457 57.575 58.200 -0.280 0.000 1.048 264 S CB 1.326 64.436 63.200 -0.149 0.000 1.053 264 S HN 0.312 nan 8.310 nan 0.000 0.501 265 F N 1.941 121.915 119.950 0.041 0.000 2.499 265 F HA 0.271 4.800 4.527 0.003 0.000 0.333 265 F C 0.093 175.953 175.800 0.100 0.000 1.138 265 F CA -0.770 57.222 58.000 -0.013 0.000 0.945 265 F CB 1.096 40.076 39.000 -0.034 0.000 1.181 265 F HN 0.549 nan 8.300 nan 0.000 0.435 266 H N 5.538 124.651 119.070 0.071 0.000 2.911 266 H HA 0.502 5.060 4.556 0.003 0.000 0.273 266 H C -1.185 174.195 175.328 0.087 0.000 1.157 266 H CA -0.452 55.634 56.048 0.064 0.000 1.402 266 H CB 0.171 29.929 29.762 -0.007 0.000 1.463 266 H HN 0.566 nan 8.280 nan 0.000 0.475 267 L N 3.649 125.138 121.223 0.443 0.000 2.376 267 L HA 0.309 4.650 4.340 0.003 0.000 0.275 267 L C 1.053 178.105 176.870 0.304 0.000 0.987 267 L CA -0.839 54.154 54.840 0.254 0.000 0.828 267 L CB 2.001 44.133 42.059 0.123 0.000 1.249 267 L HN 0.851 nan 8.230 nan 0.000 0.409 268 G N 1.949 110.840 108.800 0.152 0.000 2.390 268 G HA2 -0.125 3.836 3.960 0.003 0.000 0.299 268 G HA3 -0.125 3.836 3.960 0.003 0.000 0.299 268 G C 0.978 175.985 174.900 0.179 0.000 1.002 268 G CA 0.917 46.106 45.100 0.147 0.000 0.979 268 G HN 1.435 nan 8.290 nan 0.000 0.513 269 G N -1.984 106.949 108.800 0.220 0.000 2.157 269 G HA2 -0.160 3.802 3.960 0.003 0.000 0.248 269 G HA3 -0.160 3.802 3.960 0.003 0.000 0.248 269 G C 0.216 175.195 174.900 0.132 0.000 0.979 269 G CA 1.169 46.417 45.100 0.248 0.000 0.650 269 G HN 1.171 nan 8.290 nan 0.000 0.529 270 K N 0.656 121.124 120.400 0.113 0.000 2.371 270 K HA 0.593 4.915 4.320 0.003 0.000 0.251 270 K C -0.422 176.055 176.600 -0.205 0.000 0.934 270 K CA -0.730 55.442 56.287 -0.191 0.000 0.798 270 K CB 1.119 33.345 32.500 -0.457 0.000 1.204 270 K HN 0.067 nan 8.250 nan 0.000 0.427 271 E N 2.658 122.647 120.200 -0.352 0.000 2.194 271 E HA 0.108 4.460 4.350 0.003 0.000 0.284 271 E C -0.771 175.634 176.600 -0.325 0.000 1.035 271 E CA -0.207 56.039 56.400 -0.256 0.000 0.836 271 E CB 0.604 30.151 29.700 -0.255 0.000 1.070 271 E HN 0.408 nan 8.360 nan 0.000 0.401 272 Y N 1.248 121.519 120.300 -0.048 0.000 2.385 272 Y HA 0.175 4.727 4.550 0.003 0.000 0.341 272 Y C 0.476 176.487 175.900 0.185 0.000 0.965 272 Y CA -0.300 57.742 58.100 -0.096 0.000 1.180 272 Y CB 1.291 39.550 38.460 -0.335 0.000 1.139 272 Y HN 0.110 nan 8.280 nan 0.000 0.502 273 T N 5.689 120.441 114.554 0.330 0.000 2.770 273 T HA 0.506 4.858 4.350 0.003 0.000 0.283 273 T C -0.336 174.517 174.700 0.255 0.000 0.988 273 T CA -0.690 61.549 62.100 0.231 0.000 0.957 273 T CB 0.364 69.287 68.868 0.092 0.000 0.930 273 T HN 0.344 nan 8.240 nan 0.000 0.443 274 L N 3.884 125.270 121.223 0.272 0.000 2.309 274 L HA 0.524 4.866 4.340 0.003 0.000 0.282 274 L C 1.256 178.270 176.870 0.240 0.000 1.036 274 L CA -0.978 54.013 54.840 0.251 0.000 0.806 274 L CB 1.344 43.630 42.059 0.378 0.000 1.220 274 L HN 0.691 nan 8.230 nan 0.000 0.429 275 T N -1.913 112.732 114.554 0.151 0.000 2.824 275 T HA 0.163 4.515 4.350 0.003 0.000 0.277 275 T C 1.323 176.022 174.700 -0.002 0.000 0.975 275 T CA -0.151 62.008 62.100 0.100 0.000 0.966 275 T CB 1.402 70.280 68.868 0.016 0.000 1.054 275 T HN 0.682 nan 8.240 nan 0.000 0.533 276 S N 1.060 116.645 115.700 -0.192 0.000 2.365 276 S HA -0.197 4.275 4.470 0.003 0.000 0.225 276 S C 2.431 176.739 174.600 -0.488 0.000 1.039 276 S CA 1.012 58.828 58.200 -0.641 0.000 1.033 276 S CB -1.439 61.551 63.200 -0.350 0.000 0.887 276 S HN 1.087 nan 8.310 nan 0.000 0.447 277 A N 2.328 125.013 122.820 -0.224 0.000 2.024 277 A HA -0.155 4.167 4.320 0.003 0.000 0.220 277 A C 1.868 179.364 177.584 -0.146 0.000 1.164 277 A CA 1.681 53.626 52.037 -0.152 0.000 0.643 277 A CB -0.670 18.282 19.000 -0.078 0.000 0.806 277 A HN 0.558 nan 8.150 nan 0.000 0.451 278 D N -1.678 118.660 120.400 -0.103 0.000 2.234 278 D HA -0.057 4.584 4.640 0.003 0.000 0.205 278 D C 1.187 177.510 176.300 0.040 0.000 0.962 278 D CA 1.562 55.549 54.000 -0.021 0.000 0.855 278 D CB -0.132 40.704 40.800 0.061 0.000 0.951 278 D HN 0.869 nan 8.370 nan 0.000 0.500 279 Y N -1.320 118.970 120.300 -0.017 0.000 2.527 279 Y HA 0.454 5.005 4.550 0.003 0.000 0.247 279 Y C -0.152 175.734 175.900 -0.023 0.000 1.138 279 Y CA -0.603 57.504 58.100 0.012 0.000 1.228 279 Y CB 0.188 38.717 38.460 0.114 0.000 1.252 279 Y HN -0.365 nan 8.280 nan 0.000 0.531 280 V N 2.036 121.801 119.914 -0.248 0.000 2.459 280 V HA 0.247 4.368 4.120 0.003 0.000 0.295 280 V C -0.766 175.222 176.094 -0.177 0.000 1.029 280 V CA -0.773 61.444 62.300 -0.138 0.000 0.874 280 V CB 1.097 32.801 31.823 -0.199 0.000 0.985 280 V HN 0.151 nan 8.190 nan 0.000 0.438 281 F N 3.021 122.992 119.950 0.035 0.000 2.651 281 F HA 0.238 4.766 4.527 0.003 0.000 0.347 281 F C 1.034 176.809 175.800 -0.042 0.000 1.284 281 F CA -0.121 57.888 58.000 0.014 0.000 1.175 281 F CB 0.240 39.267 39.000 0.044 0.000 1.542 281 F HN 0.475 nan 8.300 nan 0.000 0.661 282 Q N 2.326 122.127 119.800 0.002 0.000 2.489 282 Q HA 0.013 4.355 4.340 0.003 0.000 0.231 282 Q C 0.838 176.757 176.000 -0.135 0.000 1.273 282 Q CA 0.499 56.240 55.803 -0.103 0.000 0.898 282 Q CB -0.093 28.556 28.738 -0.147 0.000 1.545 282 Q HN 0.595 nan 8.270 nan 0.000 0.538 283 E N 0.329 120.475 120.200 -0.091 0.000 2.474 283 E HA 0.112 4.464 4.350 0.003 0.000 0.194 283 E C -0.252 176.251 176.600 -0.161 0.000 1.041 283 E CA 0.157 56.509 56.400 -0.081 0.000 0.874 283 E CB 0.576 30.266 29.700 -0.016 0.000 0.914 283 E HN 0.484 nan 8.360 nan 0.000 0.498 284 S N -1.641 113.887 115.700 -0.286 0.000 2.645 284 S HA 0.183 4.654 4.470 0.003 0.000 0.268 284 S C -1.438 172.905 174.600 -0.428 0.000 1.110 284 S CA -0.723 57.303 58.200 -0.290 0.000 0.823 284 S CB 0.076 63.219 63.200 -0.095 0.000 1.091 284 S HN 0.096 nan 8.310 nan 0.000 0.466 285 Y N 1.101 121.410 120.300 0.015 0.000 2.531 285 Y HA 0.452 5.003 4.550 0.003 0.000 0.249 285 Y C 1.330 177.237 175.900 0.011 0.000 1.168 285 Y CA 0.067 58.173 58.100 0.011 0.000 1.226 285 Y CB 0.608 39.072 38.460 0.006 0.000 1.177 285 Y HN 0.577 nan 8.280 nan 0.000 0.527 286 S N 0.449 116.215 115.700 0.109 0.000 2.548 286 S HA 0.089 4.561 4.470 0.003 0.000 0.277 286 S C 1.435 176.069 174.600 0.056 0.000 1.315 286 S CA 0.130 58.376 58.200 0.077 0.000 1.050 286 S CB 0.742 63.972 63.200 0.051 0.000 0.918 286 S HN 0.428 nan 8.310 nan 0.000 0.497 287 S N 3.898 119.629 115.700 0.051 0.000 2.481 287 S HA 0.054 4.526 4.470 0.003 0.000 0.231 287 S C 0.825 175.443 174.600 0.029 0.000 0.996 287 S CA 0.394 58.618 58.200 0.039 0.000 0.942 287 S CB -0.328 62.893 63.200 0.035 0.000 0.768 287 S HN 0.796 nan 8.310 nan 0.000 0.520 288 K N 1.167 121.583 120.400 0.027 0.000 2.708 288 K HA 0.318 4.640 4.320 0.003 0.000 0.219 288 K C -0.153 176.457 176.600 0.016 0.000 1.068 288 K CA 0.087 56.386 56.287 0.020 0.000 1.212 288 K CB 0.161 32.672 32.500 0.018 0.000 0.978 288 K HN 0.279 nan 8.250 nan 0.000 0.475 289 K N 0.746 121.156 120.400 0.018 0.000 2.533 289 K HA 0.459 4.781 4.320 0.003 0.000 0.272 289 K C -1.189 175.420 176.600 0.014 0.000 0.985 289 K CA -0.800 55.494 56.287 0.012 0.000 0.876 289 K CB 2.115 34.619 32.500 0.007 0.000 1.452 289 K HN -0.074 nan 8.250 nan 0.000 0.439 290 L N 0.960 122.190 121.223 0.012 0.000 2.346 290 L HA 0.533 4.875 4.340 0.003 0.000 0.276 290 L C -0.913 175.971 176.870 0.024 0.000 1.006 290 L CA -0.948 53.903 54.840 0.018 0.000 0.817 290 L CB 1.924 43.990 42.059 0.012 0.000 1.272 290 L HN 0.554 nan 8.230 nan 0.000 0.421 291 c N 1.184 119.810 118.600 0.042 0.000 2.340 291 c HA 0.474 5.045 4.570 0.003 0.000 0.323 291 c C 0.535 174.691 174.090 0.111 0.000 1.260 291 c CA -0.556 55.813 56.329 0.067 0.000 1.464 291 c CB 1.555 44.096 42.510 0.052 0.000 2.156 291 c HN 0.763 nan 8.230 nan 0.000 0.476 292 T N 4.990 119.630 114.554 0.144 0.000 2.918 292 T HA 0.334 4.686 4.350 0.003 0.000 0.302 292 T C -0.023 174.882 174.700 0.342 0.000 1.045 292 T CA -0.054 62.154 62.100 0.180 0.000 1.114 292 T CB 0.344 69.266 68.868 0.090 0.000 0.965 292 T HN 0.407 nan 8.240 nan 0.000 0.540 293 L N 1.816 123.200 121.223 0.269 0.000 2.325 293 L HA 0.514 4.856 4.340 0.003 0.000 0.279 293 L C 0.992 178.080 176.870 0.362 0.000 1.054 293 L CA -1.073 53.965 54.840 0.330 0.000 0.804 293 L CB 1.152 43.380 42.059 0.281 0.000 1.200 293 L HN 0.759 nan 8.230 nan 0.000 0.436 294 A N 5.133 128.231 122.820 0.463 0.000 2.543 294 A HA 0.424 4.745 4.320 0.003 0.000 0.258 294 A C 0.241 178.115 177.584 0.484 0.000 1.391 294 A CA 0.087 52.478 52.037 0.591 0.000 1.066 294 A CB -0.888 18.431 19.000 0.532 0.000 0.972 294 A HN 0.577 nan 8.150 nan 0.000 0.560 295 I N 0.175 120.928 120.570 0.306 0.000 2.447 295 I HA 0.361 4.533 4.170 0.003 0.000 0.287 295 I C -0.316 175.886 176.117 0.142 0.000 1.023 295 I CA -0.432 61.021 61.300 0.255 0.000 1.083 295 I CB 1.460 39.545 38.000 0.141 0.000 1.245 295 I HN 0.300 nan 8.210 nan 0.000 0.434 296 H N 3.308 122.422 119.070 0.073 0.000 2.812 296 H HA 0.701 5.259 4.556 0.003 0.000 0.355 296 H C -0.515 174.863 175.328 0.085 0.000 1.207 296 H CA -1.003 55.090 56.048 0.075 0.000 1.217 296 H CB 2.451 32.240 29.762 0.046 0.000 1.874 296 H HN 0.639 nan 8.280 nan 0.000 0.581 297 A N 1.456 124.420 122.820 0.239 0.000 2.290 297 A HA 0.533 4.855 4.320 0.003 0.000 0.310 297 A C -0.573 177.095 177.584 0.141 0.000 1.202 297 A CA -0.290 51.828 52.037 0.134 0.000 0.837 297 A CB 0.384 19.480 19.000 0.160 0.000 1.139 297 A HN 0.540 nan 8.150 nan 0.000 0.509 298 M N 2.477 122.114 119.600 0.063 0.000 2.265 298 M HA 0.253 4.734 4.480 0.003 0.000 0.262 298 M C -2.096 174.214 176.300 0.017 0.000 1.026 298 M CA -0.137 55.206 55.300 0.071 0.000 0.987 298 M CB 2.043 34.705 32.600 0.104 0.000 1.937 298 M HN 0.627 nan 8.290 nan 0.000 0.481 299 D N 5.786 126.199 120.400 0.022 0.000 2.441 299 D HA 0.331 4.973 4.640 0.003 0.000 0.221 299 D C -0.352 175.960 176.300 0.019 0.000 1.156 299 D CA 0.098 54.099 54.000 0.002 0.000 0.896 299 D CB 0.589 41.390 40.800 0.003 0.000 1.028 299 D HN 0.550 nan 8.370 nan 0.000 0.509 300 I N 4.892 125.472 120.570 0.017 0.000 2.471 300 I HA 0.096 4.268 4.170 0.003 0.000 0.286 300 I C -1.729 174.402 176.117 0.023 0.000 1.079 300 I CA -1.253 60.066 61.300 0.032 0.000 1.398 300 I CB 0.641 38.666 38.000 0.043 0.000 1.403 300 I HN 0.100 nan 8.210 nan 0.000 0.530 301 P HA 0.387 nan 4.420 nan 0.000 0.280 301 P C -2.703 174.606 177.300 0.015 0.000 1.272 301 P CA -2.155 60.955 63.100 0.016 0.000 0.819 301 P CB 0.020 31.729 31.700 0.015 0.000 1.122 302 P HA 0.056 nan 4.420 nan 0.000 0.268 302 P C -1.517 175.786 177.300 0.006 0.000 1.208 302 P CA -0.487 62.618 63.100 0.008 0.000 0.777 302 P CB -0.647 31.056 31.700 0.005 0.000 0.875 303 P HA -0.029 nan 4.420 nan 0.000 0.228 303 P C 1.069 178.373 177.300 0.006 0.000 1.166 303 P CA 1.065 64.166 63.100 0.001 0.000 0.812 303 P CB -0.127 31.569 31.700 -0.007 0.000 0.857 304 T N -0.398 114.164 114.554 0.013 0.000 2.699 304 T HA -0.027 4.325 4.350 0.003 0.000 0.268 304 T C 1.299 176.018 174.700 0.033 0.000 1.036 304 T CA 1.682 63.797 62.100 0.025 0.000 1.147 304 T CB -0.737 68.156 68.868 0.041 0.000 0.862 304 T HN 0.272 nan 8.240 nan 0.000 0.446 305 G N 1.053 109.870 108.800 0.029 0.000 2.705 305 G HA2 0.561 4.523 3.960 0.003 0.000 0.299 305 G HA3 0.561 4.523 3.960 0.003 0.000 0.299 305 G C -2.935 171.978 174.900 0.021 0.000 1.315 305 G CA -1.633 43.484 45.100 0.029 0.000 1.045 305 G HN 0.033 nan 8.290 nan 0.000 0.517 306 P HA 0.319 nan 4.420 nan 0.000 0.268 306 P C -0.310 177.009 177.300 0.032 0.000 1.204 306 P CA 0.263 63.369 63.100 0.009 0.000 0.768 306 P CB 1.355 33.054 31.700 -0.003 0.000 0.842 307 T N 1.939 116.507 114.554 0.023 0.000 2.885 307 T HA 0.444 4.796 4.350 0.003 0.000 0.322 307 T C -1.547 173.193 174.700 0.067 0.000 1.387 307 T CA -0.641 61.515 62.100 0.093 0.000 1.041 307 T CB 0.291 69.224 68.868 0.109 0.000 1.287 307 T HN 0.093 nan 8.240 nan 0.000 0.491 308 W N 2.190 123.506 121.300 0.027 0.000 2.150 308 W HA 0.624 5.286 4.660 0.003 0.000 0.341 308 W C 0.477 176.993 176.519 -0.004 0.000 1.276 308 W CA -0.142 57.215 57.345 0.020 0.000 1.238 308 W CB 0.535 30.001 29.460 0.010 0.000 1.128 308 W HN 0.838 nan 8.180 nan 0.000 0.581 309 A N 3.067 126.024 122.820 0.229 0.000 2.355 309 A HA 0.777 5.099 4.320 0.003 0.000 0.317 309 A C -1.406 176.211 177.584 0.056 0.000 1.094 309 A CA -0.832 51.279 52.037 0.124 0.000 0.764 309 A CB 0.774 19.844 19.000 0.118 0.000 1.230 309 A HN 0.646 nan 8.150 nan 0.000 0.448 310 L N 3.811 124.994 121.223 -0.066 0.000 2.335 310 L HA 0.470 4.811 4.340 0.003 0.000 0.268 310 L C 0.958 177.809 176.870 -0.032 0.000 1.037 310 L CA -0.411 54.304 54.840 -0.209 0.000 0.895 310 L CB 0.877 42.538 42.059 -0.664 0.000 1.266 310 L HN 0.922 nan 8.230 nan 0.000 0.439 311 G N 0.835 109.680 108.800 0.076 0.000 2.714 311 G HA2 0.407 4.369 3.960 0.003 0.000 0.197 311 G HA3 0.407 4.369 3.960 0.003 0.000 0.197 311 G C 1.081 176.087 174.900 0.177 0.000 1.449 311 G CA 0.345 45.513 45.100 0.113 0.000 1.065 311 G HN 0.535 nan 8.290 nan 0.000 0.575 312 A N -1.082 121.865 122.820 0.211 0.000 1.948 312 A HA -0.083 4.239 4.320 0.003 0.000 0.220 312 A C 2.437 180.161 177.584 0.234 0.000 1.177 312 A CA 2.842 55.048 52.037 0.281 0.000 0.636 312 A CB -1.305 17.867 19.000 0.287 0.000 0.815 312 A HN 0.546 nan 8.150 nan 0.000 0.449 313 T N -1.164 113.537 114.554 0.245 0.000 2.699 313 T HA -0.186 4.166 4.350 0.003 0.000 0.268 313 T C 1.615 176.447 174.700 0.221 0.000 1.036 313 T CA 1.691 63.937 62.100 0.243 0.000 1.147 313 T CB -0.377 68.685 68.868 0.323 0.000 0.862 313 T HN 0.501 nan 8.240 nan 0.000 0.446 314 F N 0.965 120.956 119.950 0.069 0.000 2.187 314 F HA 0.222 4.750 4.527 0.003 0.000 0.295 314 F C 1.926 177.769 175.800 0.071 0.000 1.091 314 F CA 0.646 58.671 58.000 0.041 0.000 1.308 314 F CB -0.150 38.778 39.000 -0.121 0.000 1.030 314 F HN 0.031 nan 8.300 nan 0.000 0.487 315 I N -0.060 120.636 120.570 0.211 0.000 2.676 315 I HA -0.202 3.969 4.170 0.003 0.000 0.259 315 I C 2.217 178.315 176.117 -0.031 0.000 1.194 315 I CA 0.748 62.091 61.300 0.071 0.000 1.473 315 I CB -0.407 37.532 38.000 -0.103 0.000 1.096 315 I HN 0.088 nan 8.210 nan 0.000 0.443 316 R N 0.773 121.263 120.500 -0.017 0.000 2.092 316 R HA -0.188 4.154 4.340 0.003 0.000 0.231 316 R C 2.239 178.464 176.300 -0.124 0.000 1.119 316 R CA 1.169 57.238 56.100 -0.051 0.000 0.970 316 R CB -0.189 30.107 30.300 -0.006 0.000 0.864 316 R HN 0.106 nan 8.270 nan 0.000 0.440 317 K N 0.080 120.311 120.400 -0.282 0.000 2.116 317 K HA 0.001 4.323 4.320 0.003 0.000 0.203 317 K C -0.302 175.816 176.600 -0.804 0.000 1.052 317 K CA 1.036 56.934 56.287 -0.648 0.000 0.952 317 K CB 0.331 32.234 32.500 -0.996 0.000 0.729 317 K HN -0.071 nan 8.250 nan 0.000 0.446 318 F N 0.614 120.468 119.950 -0.160 0.000 2.500 318 F HA 0.226 4.755 4.527 0.002 0.000 0.349 318 F C -0.703 175.191 175.800 0.156 0.000 1.127 318 F CA -1.439 56.540 58.000 -0.034 0.000 0.998 318 F CB 0.734 39.572 39.000 -0.270 0.000 1.237 318 F HN -0.157 nan 8.300 nan 0.000 0.439 319 Y N 2.864 123.330 120.300 0.276 0.000 2.810 319 Y HA 0.114 4.666 4.550 0.002 0.000 0.332 319 Y C 0.238 176.329 175.900 0.319 0.000 1.243 319 Y CA 0.558 58.825 58.100 0.279 0.000 1.537 319 Y CB 0.352 38.965 38.460 0.254 0.000 1.265 319 Y HN 0.532 nan 8.280 nan 0.000 0.572 320 T N 7.242 121.772 114.554 -0.040 0.000 2.824 320 T HA 0.250 4.602 4.350 0.003 0.000 0.282 320 T C -1.060 173.414 174.700 -0.377 0.000 0.993 320 T CA -0.884 61.122 62.100 -0.157 0.000 0.967 320 T CB 1.173 69.880 68.868 -0.268 0.000 0.960 320 T HN 0.643 nan 8.240 nan 0.000 0.441 321 E N 2.554 122.424 120.200 -0.550 0.000 2.171 321 E HA 0.463 4.815 4.350 0.003 0.000 0.271 321 E C -1.364 174.670 176.600 -0.943 0.000 0.916 321 E CA -0.753 55.291 56.400 -0.594 0.000 0.774 321 E CB 0.847 30.123 29.700 -0.706 0.000 1.128 321 E HN 0.443 nan 8.360 nan 0.000 0.403 322 F N 3.051 122.508 119.950 -0.820 0.000 2.361 322 F HA 0.220 4.749 4.527 0.002 0.000 0.364 322 F C 0.226 175.587 175.800 -0.731 0.000 1.120 322 F CA -0.739 56.556 58.000 -1.176 0.000 1.102 322 F CB 1.146 38.722 39.000 -2.374 0.000 1.183 322 F HN 0.314 nan 8.300 nan 0.000 0.476 323 D N 3.544 123.882 120.400 -0.104 0.000 2.427 323 D HA 0.241 4.883 4.640 0.003 0.000 0.226 323 D C 0.944 177.403 176.300 0.266 0.000 1.076 323 D CA -0.214 53.802 54.000 0.027 0.000 0.849 323 D CB 0.890 41.651 40.800 -0.065 0.000 1.052 323 D HN 0.408 nan 8.370 nan 0.000 0.515 324 R N 2.765 123.436 120.500 0.286 0.000 2.140 324 R HA -0.020 4.322 4.340 0.003 0.000 0.213 324 R C 1.786 178.209 176.300 0.205 0.000 1.059 324 R CA 0.382 56.676 56.100 0.322 0.000 1.000 324 R CB 0.052 30.571 30.300 0.365 0.000 0.910 324 R HN 0.330 nan 8.270 nan 0.000 0.455 325 R N 1.608 122.197 120.500 0.147 0.000 2.073 325 R HA -0.076 4.266 4.340 0.003 0.000 0.234 325 R C 0.718 177.047 176.300 0.049 0.000 1.134 325 R CA 2.076 58.228 56.100 0.086 0.000 0.952 325 R CB -0.448 29.887 30.300 0.058 0.000 0.850 325 R HN 0.229 nan 8.270 nan 0.000 0.433 326 N N 0.460 119.174 118.700 0.024 0.000 2.230 326 N HA 0.125 4.867 4.740 0.003 0.000 0.202 326 N C -0.894 174.620 175.510 0.006 0.000 1.119 326 N CA 0.007 53.047 53.050 -0.017 0.000 0.851 326 N CB 0.313 38.744 38.487 -0.093 0.000 0.990 326 N HN 0.194 nan 8.380 nan 0.000 0.497 327 N N 2.114 120.855 118.700 0.068 0.000 2.650 327 N HA -0.199 4.543 4.740 0.003 0.000 0.272 327 N C -0.869 174.694 175.510 0.088 0.000 1.058 327 N CA 1.006 54.107 53.050 0.085 0.000 0.765 327 N CB -0.705 37.779 38.487 -0.005 0.000 0.902 327 N HN 0.610 nan 8.380 nan 0.000 0.551 328 R N -1.115 119.482 120.500 0.161 0.000 2.716 328 R HA 0.703 5.045 4.340 0.003 0.000 0.271 328 R C -1.210 175.161 176.300 0.118 0.000 1.028 328 R CA -0.915 55.255 56.100 0.118 0.000 0.883 328 R CB 1.072 31.384 30.300 0.020 0.000 1.250 328 R HN 0.030 nan 8.270 nan 0.000 0.465 329 I N 0.637 121.194 120.570 -0.023 0.000 2.441 329 I HA 0.584 4.755 4.170 0.003 0.000 0.295 329 I C 0.140 175.997 176.117 -0.433 0.000 0.994 329 I CA -0.780 60.287 61.300 -0.387 0.000 1.144 329 I CB 2.318 39.989 38.000 -0.549 0.000 1.314 329 I HN 0.838 nan 8.210 nan 0.000 0.445 330 G N 4.802 113.205 108.800 -0.661 0.000 2.482 330 G HA2 0.754 4.716 3.960 0.003 0.000 0.317 330 G HA3 0.754 4.716 3.960 0.003 0.000 0.317 330 G C -1.370 173.139 174.900 -0.652 0.000 1.241 330 G CA -0.361 44.285 45.100 -0.756 0.000 0.967 330 G HN 0.367 nan 8.290 nan 0.000 0.482 331 F N 0.390 120.359 119.950 0.031 0.000 2.546 331 F HA 0.754 5.283 4.527 0.003 0.000 0.320 331 F C 0.447 176.353 175.800 0.176 0.000 1.076 331 F CA -0.684 57.407 58.000 0.151 0.000 0.928 331 F CB 2.912 41.891 39.000 -0.035 0.000 1.189 331 F HN 0.711 nan 8.300 nan 0.000 0.465 332 A N 2.491 125.490 122.820 0.299 0.000 2.572 332 A HA 0.555 4.877 4.320 0.003 0.000 0.295 332 A C -1.497 176.253 177.584 0.276 0.000 1.072 332 A CA -0.760 51.284 52.037 0.012 0.000 0.691 332 A CB 1.473 19.935 19.000 -0.897 0.000 1.291 332 A HN 0.818 nan 8.150 nan 0.000 0.404 333 L N 1.989 123.359 121.223 0.245 0.000 2.584 333 L HA 0.275 4.617 4.340 0.003 0.000 0.272 333 L C 0.983 177.936 176.870 0.137 0.000 1.195 333 L CA -0.040 54.899 54.840 0.165 0.000 0.920 333 L CB 0.574 42.684 42.059 0.085 0.000 1.173 333 L HN 0.950 nan 8.230 nan 0.000 0.489 334 A N 6.686 129.578 122.820 0.120 0.000 2.386 334 A HA 0.541 4.863 4.320 0.003 0.000 0.248 334 A C 0.066 177.737 177.584 0.145 0.000 1.082 334 A CA -0.255 51.922 52.037 0.233 0.000 0.789 334 A CB 0.568 19.743 19.000 0.291 0.000 1.025 334 A HN 0.940 nan 8.150 nan 0.000 0.490 335 R N 0.000 120.602 120.500 0.170 0.000 2.786 335 R HA 0.000 4.342 4.340 0.003 0.000 0.208 335 R CA 0.000 56.161 56.100 0.101 0.000 0.921 335 R CB 0.000 30.302 30.300 0.003 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535