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 3q09_1_A DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.659 176.600 0.098 0.000 0.988 8 K CA 0.000 56.319 56.287 0.053 0.000 0.838 8 K CB 0.000 32.517 32.500 0.029 0.000 1.064 9 I N 3.459 124.090 120.570 0.102 0.000 2.493 9 I HA 0.198 4.369 4.170 0.001 0.000 0.279 9 I C -0.584 175.574 176.117 0.068 0.000 1.045 9 I CA -0.486 60.892 61.300 0.131 0.000 1.106 9 I CB 1.646 39.715 38.000 0.115 0.000 1.216 9 I HN 0.406 nan 8.210 nan 0.000 0.459 10 E N 5.371 125.613 120.200 0.070 0.000 2.227 10 E HA 0.251 4.602 4.350 0.001 0.000 0.282 10 E C 0.793 177.407 176.600 0.025 0.000 1.015 10 E CA -0.483 55.939 56.400 0.038 0.000 0.823 10 E CB 2.256 31.977 29.700 0.036 0.000 1.081 10 E HN 0.484 nan 8.360 nan 0.000 0.396 11 R N 3.038 123.539 120.500 0.002 0.000 2.112 11 R HA -0.209 4.131 4.340 0.001 0.000 0.242 11 R C 1.931 178.226 176.300 -0.008 0.000 1.137 11 R CA 2.309 58.399 56.100 -0.016 0.000 0.944 11 R CB -0.618 29.669 30.300 -0.022 0.000 0.857 11 R HN 0.714 nan 8.270 nan 0.000 0.435 12 G N -1.203 107.599 108.800 0.003 0.000 2.448 12 G HA2 -0.212 3.748 3.960 0.001 0.000 0.219 12 G HA3 -0.212 3.748 3.960 0.001 0.000 0.219 12 G C 1.237 176.147 174.900 0.017 0.000 1.127 12 G CA 1.198 46.303 45.100 0.008 0.000 0.766 12 G HN 0.409 nan 8.290 nan 0.000 0.552 13 T N 0.695 115.268 114.554 0.033 0.000 2.735 13 T HA 0.023 4.374 4.350 0.001 0.000 0.256 13 T C 2.252 176.989 174.700 0.062 0.000 1.042 13 T CA 0.681 62.815 62.100 0.056 0.000 1.147 13 T CB -0.157 68.762 68.868 0.085 0.000 0.865 13 T HN 0.187 nan 8.240 nan 0.000 0.421 14 I N 0.813 121.413 120.570 0.051 0.000 2.454 14 I HA -0.059 4.112 4.170 0.001 0.000 0.254 14 I C 1.554 177.637 176.117 -0.056 0.000 1.156 14 I CA 1.120 62.407 61.300 -0.021 0.000 1.433 14 I CB 0.011 37.911 38.000 -0.167 0.000 1.082 14 I HN 0.230 nan 8.210 nan 0.000 0.432 15 L N -0.468 120.731 121.223 -0.040 0.000 2.554 15 L HA -0.061 4.280 4.340 0.001 0.000 0.226 15 L C 1.885 178.729 176.870 -0.044 0.000 1.137 15 L CA 0.566 55.377 54.840 -0.050 0.000 0.863 15 L CB -0.311 41.723 42.059 -0.043 0.000 0.985 15 L HN 0.127 nan 8.230 nan 0.000 0.451 16 T N -1.718 112.825 114.554 -0.018 0.000 2.990 16 T HA 0.103 4.454 4.350 0.001 0.000 0.250 16 T C 0.738 175.436 174.700 -0.003 0.000 1.041 16 T CA 0.163 62.259 62.100 -0.008 0.000 1.010 16 T CB 0.363 69.237 68.868 0.010 0.000 1.003 16 T HN 0.209 nan 8.240 nan 0.000 0.499 17 Q N 1.738 121.543 119.800 0.010 0.000 2.226 17 Q HA 0.370 4.710 4.340 0.001 0.000 0.256 17 Q C -2.535 173.472 176.000 0.011 0.000 0.962 17 Q CA -2.380 53.443 55.803 0.034 0.000 0.887 17 Q CB 1.762 30.563 28.738 0.106 0.000 1.282 17 Q HN 0.168 nan 8.270 nan 0.000 0.449 18 P HA 0.115 nan 4.420 nan 0.000 0.279 18 P C 0.008 177.302 177.300 -0.010 0.000 1.252 18 P CA 0.172 63.264 63.100 -0.014 0.000 0.811 18 P CB 0.859 32.550 31.700 -0.016 0.000 1.035 19 G N -0.354 108.402 108.800 -0.072 0.000 2.136 19 G HA2 -0.164 3.797 3.960 0.001 0.000 0.242 19 G HA3 -0.164 3.797 3.960 0.001 0.000 0.242 19 G C -0.196 174.586 174.900 -0.196 0.000 0.989 19 G CA -0.134 44.889 45.100 -0.127 0.000 0.682 19 G HN 0.520 nan 8.290 nan 0.000 0.522 20 V N 0.964 120.773 119.914 -0.176 0.000 2.427 20 V HA 0.647 4.768 4.120 0.001 0.000 0.286 20 V C 0.338 176.332 176.094 -0.166 0.000 1.034 20 V CA -0.752 61.453 62.300 -0.158 0.000 0.893 20 V CB 1.098 32.849 31.823 -0.120 0.000 0.982 20 V HN 0.211 nan 8.190 nan 0.000 0.452 21 F N 2.758 122.738 119.950 0.050 0.000 2.410 21 F HA 0.587 5.114 4.527 0.001 0.000 0.348 21 F C 1.046 176.848 175.800 0.003 0.000 1.106 21 F CA -0.097 57.941 58.000 0.064 0.000 1.163 21 F CB 1.087 40.102 39.000 0.024 0.000 1.129 21 F HN 0.533 nan 8.300 nan 0.000 0.516 22 G N 2.177 111.051 108.800 0.124 0.000 2.343 22 G HA2 0.549 4.510 3.960 0.001 0.000 0.319 22 G HA3 0.549 4.510 3.960 0.001 0.000 0.319 22 G C -1.523 173.287 174.900 -0.149 0.000 1.126 22 G CA -0.550 44.359 45.100 -0.318 0.000 0.889 22 G HN 0.484 nan 8.290 nan 0.000 0.457 23 V N 3.245 123.005 119.914 -0.256 0.000 2.357 23 V HA 0.314 4.435 4.120 0.001 0.000 0.281 23 V C -0.874 175.124 176.094 -0.161 0.000 1.015 23 V CA -0.668 61.573 62.300 -0.098 0.000 0.827 23 V CB 0.437 32.231 31.823 -0.048 0.000 1.018 23 V HN 0.615 nan 8.190 nan 0.000 0.432 24 F N 2.485 122.421 119.950 -0.024 0.000 2.411 24 F HA 0.592 5.119 4.527 0.001 0.000 0.350 24 F C 0.835 176.679 175.800 0.073 0.000 1.114 24 F CA -0.156 57.887 58.000 0.070 0.000 1.135 24 F CB 1.678 40.673 39.000 -0.009 0.000 1.120 24 F HN 0.330 nan 8.300 nan 0.000 0.495 25 T N 3.982 118.726 114.554 0.316 0.000 2.965 25 T HA 0.384 4.735 4.350 0.001 0.000 0.306 25 T C -0.439 174.362 174.700 0.168 0.000 0.991 25 T CA -0.734 61.450 62.100 0.139 0.000 1.001 25 T CB 0.941 69.868 68.868 0.098 0.000 0.984 25 T HN 0.203 nan 8.240 nan 0.000 0.446 26 M N 3.751 123.343 119.600 -0.013 0.000 2.077 26 M HA 0.502 4.982 4.480 0.001 0.000 0.348 26 M C -0.879 175.291 176.300 -0.218 0.000 1.252 26 M CA -0.597 54.693 55.300 -0.017 0.000 1.096 26 M CB -0.417 32.149 32.600 -0.057 0.000 1.568 26 M HN 0.467 nan 8.290 nan 0.000 0.456 27 F N 2.318 122.093 119.950 -0.292 0.000 2.425 27 F HA 0.571 5.099 4.527 0.001 0.000 0.331 27 F C 0.426 175.988 175.800 -0.397 0.000 1.085 27 F CA -0.572 57.191 58.000 -0.395 0.000 1.028 27 F CB 1.326 39.792 39.000 -0.891 0.000 1.177 27 F HN 0.326 nan 8.300 nan 0.000 0.487 28 K N 4.484 124.935 120.400 0.085 0.000 2.502 28 K HA 0.479 4.799 4.320 0.001 0.000 0.254 28 K C -1.270 175.396 176.600 0.109 0.000 0.947 28 K CA -0.545 55.732 56.287 -0.017 0.000 0.834 28 K CB 1.035 33.338 32.500 -0.329 0.000 1.112 28 K HN 0.639 nan 8.250 nan 0.000 0.427 29 L N 4.330 125.609 121.223 0.093 0.000 2.456 29 L HA 0.237 4.578 4.340 0.001 0.000 0.272 29 L C 0.903 177.838 176.870 0.107 0.000 1.189 29 L CA -0.078 54.798 54.840 0.061 0.000 0.846 29 L CB 0.411 42.426 42.059 -0.072 0.000 1.111 29 L HN 0.514 nan 8.230 nan 0.000 0.475 30 R N 3.169 123.752 120.500 0.137 0.000 2.577 30 R HA 0.188 4.529 4.340 0.001 0.000 0.269 30 R C -1.486 174.927 176.300 0.189 0.000 1.084 30 R CA -1.583 54.612 56.100 0.158 0.000 1.163 30 R CB 0.368 30.760 30.300 0.153 0.000 1.100 30 R HN 0.349 nan 8.270 nan 0.000 0.547 31 P HA -0.200 nan 4.420 nan 0.000 0.216 31 P C 0.273 177.675 177.300 0.171 0.000 1.153 31 P CA 1.372 64.560 63.100 0.148 0.000 0.858 31 P CB 0.048 31.810 31.700 0.103 0.000 0.789 32 D N -1.645 118.851 120.400 0.159 0.000 2.403 32 D HA -0.199 4.442 4.640 0.001 0.000 0.227 32 D C 1.678 178.095 176.300 0.195 0.000 0.995 32 D CA 0.358 54.442 54.000 0.140 0.000 0.928 32 D CB -1.208 39.656 40.800 0.106 0.000 0.887 32 D HN 0.436 nan 8.370 nan 0.000 0.529 33 W N 1.963 123.286 121.300 0.039 0.000 2.467 33 W HA -0.070 4.591 4.660 0.001 0.000 0.275 33 W C 0.493 177.026 176.519 0.023 0.000 1.239 33 W CA 0.367 57.732 57.345 0.033 0.000 1.266 33 W CB 0.000 29.491 29.460 0.052 0.000 1.112 33 W HN -0.112 nan 8.180 nan 0.000 0.576 34 N N 0.988 119.698 118.700 0.018 0.000 2.521 34 N HA -0.058 4.683 4.740 0.001 0.000 0.188 34 N C 0.878 176.312 175.510 -0.126 0.000 1.146 34 N CA 0.915 53.895 53.050 -0.117 0.000 0.893 34 N CB -0.098 38.383 38.487 -0.010 0.000 0.975 34 N HN 0.349 nan 8.380 nan 0.000 0.451 35 K N -0.169 120.174 120.400 -0.095 0.000 2.438 35 K HA 0.202 4.523 4.320 0.001 0.000 0.206 35 K C -0.170 176.374 176.600 -0.093 0.000 1.081 35 K CA -0.065 56.178 56.287 -0.073 0.000 1.053 35 K CB 1.442 33.931 32.500 -0.019 0.000 0.908 35 K HN -0.131 nan 8.250 nan 0.000 0.556 36 V N 4.330 124.156 119.914 -0.146 0.000 2.585 36 V HA 0.049 4.169 4.120 0.001 0.000 0.296 36 V C -2.277 173.673 176.094 -0.239 0.000 1.035 36 V CA -1.315 60.880 62.300 -0.176 0.000 1.084 36 V CB 0.396 32.075 31.823 -0.240 0.000 0.953 36 V HN 0.056 nan 8.190 nan 0.000 0.483 37 P HA 0.051 nan 4.420 nan 0.000 0.267 37 P C -0.244 176.946 177.300 -0.183 0.000 1.205 37 P CA -0.037 62.974 63.100 -0.148 0.000 0.765 37 P CB 0.590 32.234 31.700 -0.094 0.000 0.828 38 V N 3.409 123.216 119.914 -0.178 0.000 2.555 38 V HA 0.170 4.290 4.120 0.001 0.000 0.299 38 V C 0.940 176.967 176.094 -0.111 0.000 1.012 38 V CA 1.947 64.153 62.300 -0.158 0.000 1.180 38 V CB -1.014 30.737 31.823 -0.121 0.000 0.887 38 V HN 0.916 nan 8.190 nan 0.000 0.476 39 A N 3.885 126.644 122.820 -0.102 0.000 3.264 39 A HA -0.137 4.184 4.320 0.001 0.000 0.197 39 A C 1.607 179.154 177.584 -0.061 0.000 1.144 39 A CA 0.752 52.749 52.037 -0.067 0.000 1.539 39 A CB -1.556 17.410 19.000 -0.058 0.000 0.876 39 A HN 0.822 nan 8.150 nan 0.000 0.498 40 E N 0.194 120.346 120.200 -0.080 0.000 2.072 40 E HA -0.062 4.288 4.350 0.001 0.000 0.190 40 E C 2.100 178.659 176.600 -0.069 0.000 0.982 40 E CA 1.146 57.508 56.400 -0.063 0.000 0.803 40 E CB -0.048 29.611 29.700 -0.067 0.000 0.755 40 E HN 0.613 nan 8.360 nan 0.000 0.453 41 R N 0.118 120.512 120.500 -0.177 0.000 2.092 41 R HA -0.033 4.308 4.340 0.001 0.000 0.231 41 R C 2.184 178.469 176.300 -0.026 0.000 1.119 41 R CA 1.170 57.131 56.100 -0.232 0.000 0.970 41 R CB 0.128 30.092 30.300 -0.560 0.000 0.864 41 R HN -0.013 nan 8.270 nan 0.000 0.440 42 K N -0.752 119.620 120.400 -0.046 0.000 2.296 42 K HA 0.020 4.341 4.320 0.001 0.000 0.200 42 K C 1.767 178.372 176.600 0.008 0.000 1.048 42 K CA 1.128 57.409 56.287 -0.011 0.000 0.966 42 K CB 0.155 32.637 32.500 -0.029 0.000 0.754 42 K HN 0.255 nan 8.250 nan 0.000 0.466 43 G N 0.893 109.698 108.800 0.008 0.000 2.880 43 G HA2 0.015 3.976 3.960 0.001 0.000 0.209 43 G HA3 0.015 3.976 3.960 0.001 0.000 0.209 43 G C 1.524 176.446 174.900 0.038 0.000 1.157 43 G CA 0.544 45.653 45.100 0.015 0.000 0.779 43 G HN 0.265 nan 8.290 nan 0.000 0.539 44 A N 1.147 124.012 122.820 0.074 0.000 1.972 44 A HA 0.263 4.584 4.320 0.001 0.000 0.219 44 A C 2.722 180.344 177.584 0.064 0.000 1.169 44 A CA 2.036 54.134 52.037 0.103 0.000 0.635 44 A CB -0.501 18.643 19.000 0.241 0.000 0.810 44 A HN 0.592 nan 8.150 nan 0.000 0.446 45 A N -0.306 122.543 122.820 0.048 0.000 1.873 45 A HA -0.099 4.221 4.320 0.001 0.000 0.215 45 A C 1.949 179.550 177.584 0.028 0.000 1.186 45 A CA 1.937 53.988 52.037 0.024 0.000 0.616 45 A CB -0.472 18.531 19.000 0.005 0.000 0.823 45 A HN 0.499 nan 8.150 nan 0.000 0.442 46 E N 0.139 120.354 120.200 0.025 0.000 2.204 46 E HA -0.188 4.163 4.350 0.001 0.000 0.195 46 E C 1.884 178.506 176.600 0.037 0.000 0.990 46 E CA 1.505 57.921 56.400 0.026 0.000 0.821 46 E CB -0.194 29.516 29.700 0.017 0.000 0.750 46 E HN 0.701 nan 8.360 nan 0.000 0.477 47 E N -0.716 119.507 120.200 0.039 0.000 2.072 47 E HA -0.127 4.224 4.350 0.001 0.000 0.191 47 E C 1.953 178.593 176.600 0.067 0.000 0.985 47 E CA 1.100 57.523 56.400 0.038 0.000 0.801 47 E CB 0.153 29.866 29.700 0.022 0.000 0.750 47 E HN 0.182 nan 8.360 nan 0.000 0.452 48 V N 1.505 121.477 119.914 0.096 0.000 2.295 48 V HA -0.255 3.865 4.120 0.001 0.000 0.246 48 V C 2.492 178.680 176.094 0.156 0.000 1.049 48 V CA 1.846 64.248 62.300 0.170 0.000 1.024 48 V CB -0.429 31.517 31.823 0.204 0.000 0.648 48 V HN 0.233 nan 8.190 nan 0.000 0.447 49 K N -0.227 120.233 120.400 0.100 0.000 2.103 49 K HA -0.219 4.102 4.320 0.001 0.000 0.207 49 K C 2.225 178.878 176.600 0.087 0.000 1.048 49 K CA 1.451 57.786 56.287 0.080 0.000 0.930 49 K CB -0.082 32.444 32.500 0.044 0.000 0.716 49 K HN 0.334 nan 8.250 nan 0.000 0.444 50 K N 0.341 120.790 120.400 0.080 0.000 2.228 50 K HA -0.094 4.226 4.320 0.001 0.000 0.202 50 K C 2.009 178.671 176.600 0.104 0.000 1.051 50 K CA 0.431 56.761 56.287 0.071 0.000 0.960 50 K CB 0.027 32.554 32.500 0.045 0.000 0.743 50 K HN 0.102 nan 8.250 nan 0.000 0.458 51 L N 1.303 122.616 121.223 0.148 0.000 2.131 51 L HA -0.039 4.301 4.340 0.001 0.000 0.206 51 L C 1.866 178.978 176.870 0.403 0.000 1.087 51 L CA 1.251 56.228 54.840 0.229 0.000 0.767 51 L CB -0.120 42.025 42.059 0.143 0.000 0.917 51 L HN 0.039 nan 8.230 nan 0.000 0.441 52 I N -0.453 120.324 120.570 0.346 0.000 2.179 52 I HA -0.289 3.881 4.170 0.001 0.000 0.242 52 I C 2.296 178.521 176.117 0.181 0.000 1.088 52 I CA 1.502 62.973 61.300 0.286 0.000 1.357 52 I CB -0.461 37.633 38.000 0.156 0.000 1.051 52 I HN 0.320 nan 8.210 nan 0.000 0.409 53 E N 0.887 121.161 120.200 0.124 0.000 2.110 53 E HA -0.268 4.083 4.350 0.001 0.000 0.193 53 E C 2.158 178.794 176.600 0.061 0.000 0.988 53 E CA 1.053 57.496 56.400 0.072 0.000 0.804 53 E CB -0.144 29.584 29.700 0.047 0.000 0.745 53 E HN 0.375 nan 8.360 nan 0.000 0.458 54 K N 0.687 121.130 120.400 0.070 0.000 2.057 54 K HA -0.169 4.152 4.320 0.001 0.000 0.207 54 K C 0.987 177.525 176.600 -0.102 0.000 1.049 54 K CA 1.400 57.665 56.287 -0.037 0.000 0.931 54 K CB -0.063 32.395 32.500 -0.071 0.000 0.714 54 K HN 0.225 nan 8.250 nan 0.000 0.440 55 H N 0.202 119.349 119.070 0.128 0.000 2.567 55 H HA 0.161 4.718 4.556 0.001 0.000 0.294 55 H C 1.007 176.360 175.328 0.043 0.000 1.050 55 H CA -0.063 56.056 56.048 0.117 0.000 1.168 55 H CB 0.491 30.399 29.762 0.243 0.000 1.422 55 H HN 0.172 nan 8.280 nan 0.000 0.562 56 K N 0.278 120.736 120.400 0.096 0.000 2.117 56 K HA -0.216 4.105 4.320 0.001 0.000 0.215 56 K C 0.549 177.177 176.600 0.047 0.000 1.053 56 K CA 1.921 58.237 56.287 0.049 0.000 0.935 56 K CB 0.085 32.603 32.500 0.031 0.000 0.719 56 K HN 0.370 nan 8.250 nan 0.000 0.460 57 D N -1.044 119.391 120.400 0.059 0.000 2.395 57 D HA 0.057 4.698 4.640 0.001 0.000 0.213 57 D C 0.768 177.124 176.300 0.095 0.000 1.110 57 D CA 0.189 54.229 54.000 0.067 0.000 0.835 57 D CB 0.329 41.159 40.800 0.050 0.000 0.965 57 D HN 0.178 nan 8.370 nan 0.000 0.505 58 N N -0.167 118.599 118.700 0.109 0.000 2.545 58 N HA 0.033 4.774 4.740 0.001 0.000 0.190 58 N C 0.724 176.273 175.510 0.066 0.000 1.043 58 N CA 0.493 53.620 53.050 0.128 0.000 0.879 58 N CB 1.585 40.200 38.487 0.214 0.000 1.210 58 N HN 0.080 nan 8.380 nan 0.000 0.437 59 V N -1.306 118.605 119.914 -0.005 0.000 3.159 59 V HA 0.639 4.760 4.120 0.001 0.000 0.308 59 V C -1.105 174.880 176.094 -0.182 0.000 1.190 59 V CA -1.227 60.991 62.300 -0.137 0.000 1.037 59 V CB 2.477 34.141 31.823 -0.266 0.000 1.060 59 V HN -0.067 nan 8.190 nan 0.000 0.437 60 L N 2.005 123.093 121.223 -0.224 0.000 2.322 60 L HA 0.864 5.205 4.340 0.001 0.000 0.281 60 L C -0.744 175.958 176.870 -0.280 0.000 1.014 60 L CA -0.218 54.498 54.840 -0.208 0.000 0.815 60 L CB 1.740 43.705 42.059 -0.157 0.000 1.247 60 L HN 0.691 nan 8.230 nan 0.000 0.421 61 V N 3.913 123.663 119.914 -0.272 0.000 2.513 61 V HA 0.600 4.720 4.120 0.001 0.000 0.299 61 V C -0.854 175.143 176.094 -0.160 0.000 1.035 61 V CA -0.648 61.481 62.300 -0.284 0.000 0.889 61 V CB 1.776 33.376 31.823 -0.372 0.000 0.988 61 V HN 0.706 nan 8.190 nan 0.000 0.440 62 D N 2.970 123.300 120.400 -0.118 0.000 2.738 62 D HA 0.648 5.288 4.640 0.001 0.000 0.237 62 D C -1.391 174.700 176.300 -0.348 0.000 1.123 62 D CA -0.322 53.529 54.000 -0.249 0.000 0.856 62 D CB 2.942 43.654 40.800 -0.146 0.000 1.552 62 D HN 0.340 nan 8.370 nan 0.000 0.480 63 L N 2.549 123.351 121.223 -0.701 0.000 2.431 63 L HA 0.502 4.843 4.340 0.001 0.000 0.266 63 L C -1.978 174.322 176.870 -0.951 0.000 0.978 63 L CA -0.534 53.845 54.840 -0.769 0.000 0.822 63 L CB 1.533 43.212 42.059 -0.634 0.000 1.310 63 L HN 0.293 nan 8.230 nan 0.000 0.409 64 Y N 4.158 124.132 120.300 -0.542 0.000 2.499 64 Y HA 0.628 5.179 4.550 0.001 0.000 0.347 64 Y C -0.666 175.118 175.900 -0.192 0.000 0.987 64 Y CA -0.983 56.858 58.100 -0.432 0.000 1.044 64 Y CB 1.977 39.964 38.460 -0.789 0.000 1.245 64 Y HN 0.527 nan 8.280 nan 0.000 0.461 65 L N 2.526 123.846 121.223 0.162 0.000 2.276 65 L HA 0.454 4.794 4.340 0.001 0.000 0.286 65 L C 0.724 177.734 176.870 0.233 0.000 1.061 65 L CA 0.395 55.356 54.840 0.202 0.000 0.807 65 L CB 0.925 43.122 42.059 0.230 0.000 1.177 65 L HN 0.901 nan 8.230 nan 0.000 0.429 66 T N 0.660 115.358 114.554 0.240 0.000 2.975 66 T HA 0.215 4.566 4.350 0.001 0.000 0.261 66 T C 0.936 175.721 174.700 0.142 0.000 0.984 66 T CA -0.341 61.888 62.100 0.213 0.000 0.911 66 T CB -0.177 68.840 68.868 0.249 0.000 1.127 66 T HN 0.503 nan 8.240 nan 0.000 0.514 67 R N 1.266 121.850 120.500 0.141 0.000 2.537 67 R HA 0.357 4.697 4.340 0.001 0.000 0.281 67 R C 1.569 177.922 176.300 0.088 0.000 0.988 67 R CA 1.713 57.876 56.100 0.105 0.000 1.077 67 R CB -0.456 29.914 30.300 0.117 0.000 0.932 67 R HN 0.524 nan 8.270 nan 0.000 0.409 68 G N 2.988 111.826 108.800 0.064 0.000 2.225 68 G HA2 -0.278 3.682 3.960 0.001 0.000 0.254 68 G HA3 -0.278 3.682 3.960 0.001 0.000 0.254 68 G C 0.449 175.380 174.900 0.051 0.000 0.988 68 G CA 0.359 45.492 45.100 0.056 0.000 0.625 68 G HN 0.562 nan 8.290 nan 0.000 0.527 69 L N -0.653 120.604 121.223 0.057 0.000 2.878 69 L HA 0.408 4.749 4.340 0.001 0.000 0.253 69 L C 0.116 176.998 176.870 0.020 0.000 1.135 69 L CA 0.168 55.035 54.840 0.045 0.000 0.943 69 L CB 0.512 42.614 42.059 0.072 0.000 1.307 69 L HN 0.055 nan 8.230 nan 0.000 0.545 70 E N -0.535 119.675 120.200 0.016 0.000 2.275 70 E HA 0.256 4.607 4.350 0.001 0.000 0.270 70 E C 0.139 176.714 176.600 -0.042 0.000 0.882 70 E CA -0.127 56.264 56.400 -0.014 0.000 0.758 70 E CB 2.177 31.871 29.700 -0.010 0.000 1.195 70 E HN -0.140 nan 8.360 nan 0.000 0.419 71 T N 1.284 115.803 114.554 -0.059 0.000 2.708 71 T HA -0.130 4.221 4.350 0.001 0.000 0.266 71 T C 0.895 175.489 174.700 -0.177 0.000 1.037 71 T CA 1.419 63.467 62.100 -0.086 0.000 1.146 71 T CB -0.044 68.786 68.868 -0.063 0.000 0.865 71 T HN 0.362 nan 8.240 nan 0.000 0.435 72 N N 1.217 119.793 118.700 -0.207 0.000 2.321 72 N HA 0.244 4.984 4.740 0.001 0.000 0.242 72 N C -0.739 174.553 175.510 -0.362 0.000 1.141 72 N CA -0.345 52.456 53.050 -0.415 0.000 0.864 72 N CB 0.597 38.944 38.487 -0.233 0.000 1.100 72 N HN 0.321 nan 8.380 nan 0.000 0.510 73 S N -1.890 113.683 115.700 -0.211 0.000 2.537 73 S HA 0.338 4.809 4.470 0.001 0.000 0.271 73 S C -0.573 174.004 174.600 -0.039 0.000 1.148 73 S CA -0.870 57.250 58.200 -0.134 0.000 0.868 73 S CB 2.104 65.279 63.200 -0.042 0.000 1.115 73 S HN -0.132 nan 8.310 nan 0.000 0.461 74 D N 0.166 120.568 120.400 0.004 0.000 2.380 74 D HA 0.302 4.943 4.640 0.001 0.000 0.212 74 D C 0.145 176.618 176.300 0.289 0.000 1.021 74 D CA 1.052 55.144 54.000 0.153 0.000 0.884 74 D CB 0.344 41.278 40.800 0.223 0.000 1.001 74 D HN 0.609 nan 8.370 nan 0.000 0.506 75 F N 0.023 120.050 119.950 0.128 0.000 2.741 75 F HA 0.564 5.092 4.527 0.001 0.000 0.311 75 F C -1.818 174.136 175.800 0.257 0.000 1.149 75 F CA -1.843 56.216 58.000 0.098 0.000 0.930 75 F CB 0.800 39.752 39.000 -0.079 0.000 1.312 75 F HN -0.210 nan 8.300 nan 0.000 0.450 76 F N -0.026 120.007 119.950 0.139 0.000 2.631 76 F HA 0.841 5.369 4.527 0.001 0.000 0.308 76 F C -2.278 173.621 175.800 0.165 0.000 1.097 76 F CA -1.800 56.276 58.000 0.128 0.000 0.952 76 F CB 1.350 40.433 39.000 0.138 0.000 1.307 76 F HN 0.479 nan 8.300 nan 0.000 0.450 77 F N 1.942 122.133 119.950 0.401 0.000 2.432 77 F HA 0.642 5.170 4.527 0.001 0.000 0.329 77 F C 0.202 176.120 175.800 0.196 0.000 1.076 77 F CA -0.629 57.477 58.000 0.177 0.000 1.018 77 F CB 1.724 40.780 39.000 0.093 0.000 1.201 77 F HN 0.637 nan 8.300 nan 0.000 0.489 78 R N 3.947 124.588 120.500 0.235 0.000 2.409 78 R HA 0.532 4.872 4.340 0.001 0.000 0.313 78 R C -1.802 174.348 176.300 -0.250 0.000 0.953 78 R CA -0.458 55.504 56.100 -0.231 0.000 0.849 78 R CB 0.691 30.782 30.300 -0.349 0.000 1.171 78 R HN 0.561 nan 8.270 nan 0.000 0.458 79 I N 3.567 123.929 120.570 -0.348 0.000 2.404 79 I HA 0.321 4.492 4.170 0.001 0.000 0.293 79 I C -0.677 175.262 176.117 -0.296 0.000 0.992 79 I CA -0.992 60.121 61.300 -0.312 0.000 1.149 79 I CB 1.739 39.575 38.000 -0.274 0.000 1.315 79 I HN 0.655 nan 8.210 nan 0.000 0.446 80 N N 4.089 122.642 118.700 -0.245 0.000 2.342 80 N HA 0.766 5.506 4.740 0.001 0.000 0.293 80 N C -0.808 174.591 175.510 -0.184 0.000 1.026 80 N CA -0.384 52.559 53.050 -0.179 0.000 0.857 80 N CB 2.448 40.841 38.487 -0.156 0.000 1.256 80 N HN 0.794 nan 8.380 nan 0.000 0.484 81 A N 0.909 123.659 122.820 -0.116 0.000 2.556 81 A HA 0.431 4.752 4.320 0.001 0.000 0.294 81 A C -0.907 176.640 177.584 -0.062 0.000 1.091 81 A CA -0.549 51.427 52.037 -0.102 0.000 0.704 81 A CB 0.495 19.499 19.000 0.007 0.000 1.300 81 A HN 0.725 nan 8.150 nan 0.000 0.406 82 Y N -0.067 120.325 120.300 0.153 0.000 2.544 82 Y HA 0.146 4.697 4.550 0.001 0.000 0.286 82 Y C 0.434 176.508 175.900 0.290 0.000 1.141 82 Y CA 0.967 59.180 58.100 0.188 0.000 1.299 82 Y CB 0.461 38.983 38.460 0.104 0.000 1.030 82 Y HN 0.605 nan 8.280 nan 0.000 0.543 83 D N -0.757 119.829 120.400 0.309 0.000 2.542 83 D HA 0.153 4.794 4.640 0.001 0.000 0.252 83 D C 0.539 176.786 176.300 -0.087 0.000 1.222 83 D CA -0.343 53.733 54.000 0.127 0.000 0.895 83 D CB 1.338 42.197 40.800 0.097 0.000 1.207 83 D HN -0.019 nan 8.370 nan 0.000 0.558 84 L N 4.388 125.309 121.223 -0.504 0.000 2.079 84 L HA -0.060 4.280 4.340 0.001 0.000 0.210 84 L C 1.992 178.723 176.870 -0.232 0.000 1.081 84 L CA 2.487 56.997 54.840 -0.550 0.000 0.752 84 L CB -0.423 41.078 42.059 -0.929 0.000 0.896 84 L HN 0.520 nan 8.230 nan 0.000 0.433 85 A N -0.723 121.994 122.820 -0.172 0.000 1.986 85 A HA -0.272 4.049 4.320 0.001 0.000 0.220 85 A C 2.338 179.905 177.584 -0.029 0.000 1.171 85 A CA 2.202 54.191 52.037 -0.079 0.000 0.640 85 A CB -0.528 18.442 19.000 -0.049 0.000 0.811 85 A HN 0.585 nan 8.150 nan 0.000 0.451 86 K N -0.799 119.595 120.400 -0.010 0.000 2.186 86 K HA 0.152 4.473 4.320 0.001 0.000 0.202 86 K C 2.362 178.973 176.600 0.017 0.000 1.052 86 K CA 0.715 57.023 56.287 0.034 0.000 0.965 86 K CB -0.236 32.303 32.500 0.065 0.000 0.746 86 K HN 0.420 nan 8.250 nan 0.000 0.457 87 A N 1.899 124.707 122.820 -0.021 0.000 1.865 87 A HA -0.301 4.020 4.320 0.001 0.000 0.217 87 A C 2.203 179.792 177.584 0.009 0.000 1.191 87 A CA 1.829 53.850 52.037 -0.027 0.000 0.623 87 A CB -0.713 18.256 19.000 -0.053 0.000 0.826 87 A HN 0.375 nan 8.150 nan 0.000 0.444 88 Q N -0.851 118.939 119.800 -0.016 0.000 2.045 88 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 88 Q C 2.099 178.102 176.000 0.005 0.000 0.991 88 Q CA 2.660 58.460 55.803 -0.006 0.000 0.851 88 Q CB -0.436 28.287 28.738 -0.025 0.000 0.911 88 Q HN 0.634 nan 8.270 nan 0.000 0.418 89 T N 0.645 115.203 114.554 0.006 0.000 2.652 89 T HA -0.198 4.153 4.350 0.001 0.000 0.267 89 T C 1.342 175.998 174.700 -0.074 0.000 1.039 89 T CA 1.451 63.552 62.100 0.001 0.000 1.153 89 T CB -0.692 68.209 68.868 0.055 0.000 0.863 89 T HN 0.416 nan 8.240 nan 0.000 0.428 90 F N 1.528 121.308 119.950 -0.284 0.000 2.087 90 F HA -0.210 4.318 4.527 0.001 0.000 0.299 90 F C 2.196 177.851 175.800 -0.241 0.000 1.100 90 F CA 1.412 59.127 58.000 -0.476 0.000 1.226 90 F CB -0.292 38.408 39.000 -0.500 0.000 0.983 90 F HN -0.006 nan 8.300 nan 0.000 0.479 91 M N -0.090 119.512 119.600 0.004 0.000 2.132 91 M HA -0.145 4.336 4.480 0.001 0.000 0.263 91 M C 2.333 178.635 176.300 0.004 0.000 1.065 91 M CA 1.492 56.816 55.300 0.039 0.000 1.122 91 M CB -1.361 31.312 32.600 0.123 0.000 1.365 91 M HN 0.150 nan 8.290 nan 0.000 0.411 92 R N 0.320 120.802 120.500 -0.029 0.000 2.081 92 R HA -0.139 4.202 4.340 0.001 0.000 0.235 92 R C 1.971 178.217 176.300 -0.090 0.000 1.131 92 R CA 1.510 57.595 56.100 -0.025 0.000 0.960 92 R CB 0.020 30.308 30.300 -0.021 0.000 0.856 92 R HN 0.465 nan 8.270 nan 0.000 0.436 93 E N -0.866 119.224 120.200 -0.183 0.000 2.216 93 E HA -0.174 4.177 4.350 0.001 0.000 0.192 93 E C 1.580 178.003 176.600 -0.295 0.000 0.988 93 E CA 0.752 57.021 56.400 -0.218 0.000 0.834 93 E CB -0.077 29.499 29.700 -0.207 0.000 0.772 93 E HN 0.320 nan 8.360 nan 0.000 0.479 94 F N 2.140 121.758 119.950 -0.553 0.000 2.186 94 F HA -0.079 4.448 4.527 0.001 0.000 0.299 94 F C 1.959 177.609 175.800 -0.249 0.000 1.090 94 F CA 1.228 58.937 58.000 -0.485 0.000 1.307 94 F CB 0.106 38.732 39.000 -0.623 0.000 1.019 94 F HN -0.230 nan 8.300 nan 0.000 0.489 95 R N -0.296 120.029 120.500 -0.291 0.000 2.328 95 R HA -0.020 4.321 4.340 0.001 0.000 0.207 95 R C 1.670 177.809 176.300 -0.268 0.000 1.056 95 R CA 0.964 56.902 56.100 -0.270 0.000 1.016 95 R CB -0.527 29.810 30.300 0.062 0.000 0.872 95 R HN 0.220 nan 8.270 nan 0.000 0.471 96 S N -0.120 115.426 115.700 -0.257 0.000 2.575 96 S HA 0.028 4.498 4.470 0.001 0.000 0.215 96 S C 0.620 175.094 174.600 -0.210 0.000 0.966 96 S CA 0.073 58.163 58.200 -0.184 0.000 0.911 96 S CB 0.516 63.645 63.200 -0.119 0.000 0.780 96 S HN 0.180 nan 8.310 nan 0.000 0.514 97 T N 1.296 115.640 114.554 -0.349 0.000 2.874 97 T HA 0.150 4.500 4.350 0.001 0.000 0.281 97 T C 1.551 176.103 174.700 -0.246 0.000 0.994 97 T CA -0.073 61.840 62.100 -0.312 0.000 1.015 97 T CB 0.967 69.548 68.868 -0.480 0.000 1.028 97 T HN 0.142 nan 8.240 nan 0.000 0.523 98 T N 2.001 116.481 114.554 -0.124 0.000 2.684 98 T HA -0.124 4.226 4.350 0.001 0.000 0.267 98 T C 2.092 176.772 174.700 -0.034 0.000 1.036 98 T CA 1.652 63.744 62.100 -0.014 0.000 1.148 98 T CB -0.327 68.593 68.868 0.086 0.000 0.863 98 T HN 0.494 nan 8.240 nan 0.000 0.436 99 V N 1.529 121.338 119.914 -0.175 0.000 2.358 99 V HA -0.053 4.068 4.120 0.001 0.000 0.246 99 V C 2.936 178.756 176.094 -0.458 0.000 1.047 99 V CA 1.810 63.855 62.300 -0.426 0.000 1.035 99 V CB -1.611 29.964 31.823 -0.414 0.000 0.658 99 V HN 0.571 nan 8.190 nan 0.000 0.452 100 G N 0.076 108.453 108.800 -0.704 0.000 2.442 100 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 100 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 100 G C 1.644 176.368 174.900 -0.292 0.000 1.141 100 G CA 0.852 45.489 45.100 -0.771 0.000 0.763 100 G HN 0.517 nan 8.290 nan 0.000 0.554 101 K N 0.053 120.333 120.400 -0.201 0.000 2.288 101 K HA -0.004 4.317 4.320 0.001 0.000 0.201 101 K C 1.061 177.666 176.600 0.007 0.000 1.048 101 K CA 0.946 57.194 56.287 -0.064 0.000 0.956 101 K CB 0.004 32.483 32.500 -0.035 0.000 0.746 101 K HN 0.288 nan 8.250 nan 0.000 0.461 102 N N -0.043 118.658 118.700 0.002 0.000 2.273 102 N HA 0.135 4.876 4.740 0.001 0.000 0.231 102 N C -1.028 174.495 175.510 0.021 0.000 1.134 102 N CA -0.258 52.832 53.050 0.067 0.000 0.856 102 N CB 1.385 40.014 38.487 0.235 0.000 1.068 102 N HN 0.051 nan 8.380 nan 0.000 0.510 103 A N -0.021 122.831 122.820 0.053 0.000 2.414 103 A HA 0.541 4.862 4.320 0.001 0.000 0.306 103 A C -1.363 176.406 177.584 0.308 0.000 1.054 103 A CA -0.769 51.383 52.037 0.191 0.000 0.724 103 A CB 1.320 20.492 19.000 0.287 0.000 1.267 103 A HN -0.023 nan 8.150 nan 0.000 0.418 104 D N 1.094 121.691 120.400 0.329 0.000 2.177 104 D HA 0.421 5.062 4.640 0.001 0.000 0.247 104 D C 0.058 176.556 176.300 0.329 0.000 1.063 104 D CA -0.022 54.160 54.000 0.304 0.000 0.867 104 D CB 1.807 42.781 40.800 0.291 0.000 1.168 104 D HN 0.211 nan 8.370 nan 0.000 0.445 105 V N 2.874 122.844 119.914 0.093 0.000 2.655 105 V HA 0.000 4.121 4.120 0.001 0.000 0.300 105 V C 0.696 176.738 176.094 -0.087 0.000 1.044 105 V CA 0.488 62.662 62.300 -0.210 0.000 1.095 105 V CB 0.402 32.044 31.823 -0.301 0.000 0.952 105 V HN 0.546 nan 8.190 nan 0.000 0.485 106 F N 0.751 120.570 119.950 -0.220 0.000 2.778 106 F HA 0.383 4.911 4.527 0.001 0.000 0.314 106 F C 1.045 176.769 175.800 -0.127 0.000 1.073 106 F CA 0.100 58.022 58.000 -0.131 0.000 1.218 106 F CB 0.869 39.810 39.000 -0.098 0.000 1.037 106 F HN 0.406 nan 8.300 nan 0.000 0.594 107 E N -0.089 120.112 120.200 0.002 0.000 2.335 107 E HA 0.377 4.728 4.350 0.001 0.000 0.280 107 E C -1.285 175.271 176.600 -0.073 0.000 0.918 107 E CA -0.175 56.200 56.400 -0.041 0.000 0.765 107 E CB 2.534 32.215 29.700 -0.033 0.000 1.218 107 E HN -0.186 nan 8.360 nan 0.000 0.425 108 T N 2.718 117.241 114.554 -0.052 0.000 2.881 108 T HA 0.549 4.899 4.350 0.001 0.000 0.290 108 T C -0.269 174.437 174.700 0.010 0.000 1.000 108 T CA -0.549 61.540 62.100 -0.018 0.000 0.978 108 T CB 0.834 69.683 68.868 -0.032 0.000 0.997 108 T HN 0.206 nan 8.240 nan 0.000 0.443 109 L N 3.064 124.324 121.223 0.063 0.000 2.343 109 L HA 0.633 4.973 4.340 0.001 0.000 0.278 109 L C -0.475 176.469 176.870 0.123 0.000 0.996 109 L CA -1.045 53.835 54.840 0.066 0.000 0.831 109 L CB 1.700 43.768 42.059 0.015 0.000 1.232 109 L HN 0.361 nan 8.230 nan 0.000 0.413 110 V N 2.155 122.123 119.914 0.090 0.000 2.539 110 V HA 0.898 5.019 4.120 0.001 0.000 0.292 110 V C 0.513 176.702 176.094 0.159 0.000 1.045 110 V CA -0.230 62.141 62.300 0.119 0.000 0.945 110 V CB 1.639 33.516 31.823 0.089 0.000 0.993 110 V HN 0.909 nan 8.190 nan 0.000 0.464 111 G N 1.889 110.823 108.800 0.223 0.000 2.608 111 G HA2 0.611 4.572 3.960 0.001 0.000 0.291 111 G HA3 0.611 4.572 3.960 0.001 0.000 0.291 111 G C -2.067 173.040 174.900 0.345 0.000 1.425 111 G CA -0.449 44.818 45.100 0.278 0.000 0.787 111 G HN 0.742 nan 8.290 nan 0.000 0.484 112 V N -0.482 119.613 119.914 0.303 0.000 2.808 112 V HA 0.705 4.826 4.120 0.001 0.000 0.308 112 V C 0.017 176.215 176.094 0.173 0.000 1.099 112 V CA -0.427 61.919 62.300 0.076 0.000 0.920 112 V CB 2.162 33.837 31.823 -0.247 0.000 1.014 112 V HN 0.961 nan 8.190 nan 0.000 0.425 113 T N 6.548 121.138 114.554 0.060 0.000 2.919 113 T HA 0.427 4.778 4.350 0.001 0.000 0.302 113 T C -0.348 174.364 174.700 0.021 0.000 1.031 113 T CA 0.051 62.165 62.100 0.022 0.000 1.127 113 T CB 0.364 69.184 68.868 -0.081 0.000 0.952 113 T HN 0.716 nan 8.240 nan 0.000 0.540 114 K N 2.424 122.860 120.400 0.059 0.000 2.466 114 K HA 0.543 4.863 4.320 0.001 0.000 0.260 114 K C -2.590 173.991 176.600 -0.032 0.000 1.011 114 K CA -1.934 54.322 56.287 -0.052 0.000 0.871 114 K CB 0.960 33.314 32.500 -0.244 0.000 1.404 114 K HN 0.297 nan 8.250 nan 0.000 0.450 115 P HA 0.118 nan 4.420 nan 0.000 0.273 115 P C -0.551 176.731 177.300 -0.031 0.000 1.250 115 P CA -0.414 62.665 63.100 -0.034 0.000 0.793 115 P CB 0.364 32.040 31.700 -0.041 0.000 1.011 116 L N 1.962 123.178 121.223 -0.012 0.000 2.513 116 L HA 0.007 4.348 4.340 0.001 0.000 0.272 116 L C 1.505 178.338 176.870 -0.061 0.000 1.187 116 L CA 0.154 54.993 54.840 -0.002 0.000 0.895 116 L CB -0.092 41.980 42.059 0.022 0.000 1.147 116 L HN 0.331 nan 8.230 nan 0.000 0.483 117 N N 1.681 120.310 118.700 -0.118 0.000 2.336 117 N HA -0.054 4.686 4.740 0.001 0.000 0.177 117 N C 0.935 176.184 175.510 -0.436 0.000 1.018 117 N CA 1.190 54.030 53.050 -0.350 0.000 0.878 117 N CB 0.190 38.357 38.487 -0.532 0.000 0.997 117 N HN 0.534 nan 8.380 nan 0.000 0.433 118 Y N -0.085 120.242 120.300 0.045 0.000 2.697 118 Y HA 0.358 4.909 4.550 0.001 0.000 0.268 118 Y C 0.731 176.650 175.900 0.031 0.000 1.092 118 Y CA -0.183 57.939 58.100 0.037 0.000 1.304 118 Y CB 0.418 38.902 38.460 0.039 0.000 1.446 118 Y HN -0.161 nan 8.280 nan 0.000 0.491 119 I N 2.169 122.860 120.570 0.200 0.000 2.410 119 I HA 0.181 4.351 4.170 0.001 0.000 0.288 119 I C 0.418 176.586 176.117 0.085 0.000 1.106 119 I CA -0.284 61.093 61.300 0.129 0.000 1.389 119 I CB -1.704 36.370 38.000 0.124 0.000 1.561 119 I HN 0.084 nan 8.210 nan 0.000 0.605 120 S N 1.479 117.220 115.700 0.068 0.000 2.730 120 S HA 0.404 4.875 4.470 0.001 0.000 0.284 120 S C 1.130 175.753 174.600 0.039 0.000 1.153 120 S CA -0.643 57.582 58.200 0.042 0.000 0.995 120 S CB 2.290 65.504 63.200 0.022 0.000 1.058 120 S HN 0.375 nan 8.310 nan 0.000 0.552 121 K N 0.199 120.616 120.400 0.029 0.000 2.097 121 K HA -0.121 4.199 4.320 0.001 0.000 0.206 121 K C 1.167 177.781 176.600 0.024 0.000 1.049 121 K CA 1.823 58.125 56.287 0.026 0.000 0.933 121 K CB -0.333 32.180 32.500 0.021 0.000 0.717 121 K HN 0.618 nan 8.250 nan 0.000 0.442 122 D N 0.342 120.754 120.400 0.020 0.000 2.077 122 D HA -0.111 4.530 4.640 0.001 0.000 0.196 122 D C 1.706 178.020 176.300 0.024 0.000 0.986 122 D CA 1.343 55.353 54.000 0.017 0.000 0.829 122 D CB 0.068 40.874 40.800 0.010 0.000 0.983 122 D HN 0.185 nan 8.370 nan 0.000 0.453 123 K N -0.385 120.033 120.400 0.031 0.000 2.186 123 K HA 0.085 4.406 4.320 0.001 0.000 0.202 123 K C 0.713 177.344 176.600 0.052 0.000 1.052 123 K CA 0.431 56.744 56.287 0.044 0.000 0.965 123 K CB 0.376 32.912 32.500 0.059 0.000 0.746 123 K HN -0.152 nan 8.250 nan 0.000 0.457 124 S N 0.502 116.234 115.700 0.054 0.000 2.407 124 S HA 0.206 4.677 4.470 0.001 0.000 0.166 124 S C -2.228 172.400 174.600 0.046 0.000 1.445 124 S CA -1.307 56.925 58.200 0.055 0.000 1.260 124 S CB 0.587 63.831 63.200 0.073 0.000 1.401 124 S HN -0.033 nan 8.310 nan 0.000 0.379 125 P HA -0.077 nan 4.420 nan 0.000 0.216 125 P C 1.664 178.984 177.300 0.033 0.000 1.153 125 P CA 1.472 64.591 63.100 0.032 0.000 0.858 125 P CB -0.199 31.516 31.700 0.025 0.000 0.789 126 G N 0.453 109.272 108.800 0.032 0.000 2.433 126 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 126 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 126 G C 1.714 176.636 174.900 0.036 0.000 1.186 126 G CA 0.697 45.815 45.100 0.030 0.000 0.779 126 G HN 0.227 nan 8.290 nan 0.000 0.543 127 L N 0.715 121.964 121.223 0.044 0.000 2.093 127 L HA -0.041 4.299 4.340 0.001 0.000 0.208 127 L C 2.696 179.600 176.870 0.057 0.000 1.085 127 L CA 0.998 55.870 54.840 0.053 0.000 0.755 127 L CB -0.359 41.737 42.059 0.063 0.000 0.904 127 L HN 0.299 nan 8.230 nan 0.000 0.435 128 N N 0.607 119.340 118.700 0.054 0.000 2.120 128 N HA -0.226 4.514 4.740 0.001 0.000 0.188 128 N C 1.891 177.429 175.510 0.047 0.000 1.024 128 N CA 1.482 54.564 53.050 0.053 0.000 0.852 128 N CB 0.112 38.628 38.487 0.048 0.000 1.003 128 N HN 0.316 nan 8.380 nan 0.000 0.424 129 A N 0.741 123.585 122.820 0.040 0.000 1.869 129 A HA -0.132 4.189 4.320 0.001 0.000 0.218 129 A C 2.420 180.028 177.584 0.039 0.000 1.203 129 A CA 2.362 54.420 52.037 0.036 0.000 0.638 129 A CB -1.664 17.354 19.000 0.030 0.000 0.831 129 A HN 0.509 nan 8.150 nan 0.000 0.450 130 G N -0.561 108.264 108.800 0.042 0.000 2.440 130 G HA2 -0.146 3.814 3.960 0.001 0.000 0.218 130 G HA3 -0.146 3.814 3.960 0.001 0.000 0.218 130 G C 1.500 176.433 174.900 0.054 0.000 1.154 130 G CA 1.355 46.482 45.100 0.044 0.000 0.767 130 G HN 0.564 nan 8.290 nan 0.000 0.552 131 L N 1.845 123.106 121.223 0.063 0.000 1.961 131 L HA -0.077 4.264 4.340 0.001 0.000 0.210 131 L C 3.166 180.076 176.870 0.066 0.000 1.072 131 L CA 2.998 57.882 54.840 0.074 0.000 0.749 131 L CB -1.075 41.032 42.059 0.081 0.000 0.889 131 L HN 0.332 nan 8.230 nan 0.000 0.432 132 S N -0.851 114.883 115.700 0.056 0.000 2.387 132 S HA -0.153 4.318 4.470 0.001 0.000 0.230 132 S C 1.412 176.041 174.600 0.049 0.000 1.035 132 S CA 0.977 59.208 58.200 0.050 0.000 1.014 132 S CB -1.380 61.845 63.200 0.041 0.000 0.836 132 S HN 0.677 nan 8.310 nan 0.000 0.466 133 S N 1.125 116.853 115.700 0.046 0.000 3.208 133 S HA 0.779 5.250 4.470 0.001 0.000 0.195 133 S C -0.233 174.395 174.600 0.046 0.000 1.394 133 S CA -0.272 57.954 58.200 0.042 0.000 1.127 133 S CB -0.152 63.068 63.200 0.034 0.000 1.282 133 S HN 0.963 nan 8.310 nan 0.000 0.513 134 A N 0.947 123.802 122.820 0.058 0.000 2.594 134 A HA 0.816 5.137 4.320 0.001 0.000 0.296 134 A C -0.459 177.178 177.584 0.087 0.000 1.061 134 A CA -0.529 51.547 52.037 0.065 0.000 0.689 134 A CB 1.515 20.554 19.000 0.066 0.000 1.280 134 A HN 0.784 nan 8.150 nan 0.000 0.406 135 T N 0.165 114.777 114.554 0.097 0.000 3.041 135 T HA 0.518 4.869 4.350 0.001 0.000 0.321 135 T C -1.218 173.577 174.700 0.159 0.000 1.184 135 T CA -0.293 61.883 62.100 0.127 0.000 1.050 135 T CB 0.714 69.639 68.868 0.095 0.000 1.159 135 T HN 1.267 nan 8.240 nan 0.000 0.469 136 Y N 3.653 123.989 120.300 0.060 0.000 2.511 136 Y HA 0.550 5.100 4.550 0.001 0.000 0.332 136 Y C 0.134 176.064 175.900 0.050 0.000 1.177 136 Y CA 0.506 58.645 58.100 0.065 0.000 1.422 136 Y CB 0.642 39.148 38.460 0.076 0.000 1.271 136 Y HN 0.696 nan 8.280 nan 0.000 0.550 137 S N 3.613 119.109 115.700 -0.340 0.000 2.607 137 S HA 0.779 5.249 4.470 0.001 0.000 0.303 137 S C -0.075 174.346 174.600 -0.298 0.000 1.086 137 S CA -0.112 57.978 58.200 -0.184 0.000 0.995 137 S CB 1.369 64.506 63.200 -0.106 0.000 1.084 137 S HN 1.397 nan 8.310 nan 0.000 0.507 138 G N 2.712 111.482 108.800 -0.050 0.000 2.642 138 G HA2 -0.146 3.815 3.960 0.001 0.000 0.231 138 G HA3 -0.146 3.815 3.960 0.001 0.000 0.231 138 G C -2.913 172.049 174.900 0.102 0.000 1.338 138 G CA -0.880 44.215 45.100 -0.009 0.000 0.883 138 G HN 0.616 nan 8.290 nan 0.000 0.570 139 P HA 0.450 nan 4.420 nan 0.000 0.265 139 P C 0.336 177.756 177.300 0.199 0.000 1.187 139 P CA 0.800 63.967 63.100 0.112 0.000 0.766 139 P CB 0.225 31.967 31.700 0.070 0.000 0.820 140 A N 5.661 128.560 122.820 0.133 0.000 2.520 140 A HA 0.279 4.600 4.320 0.001 0.000 0.245 140 A C -1.722 175.902 177.584 0.066 0.000 1.072 140 A CA -1.023 51.070 52.037 0.093 0.000 0.761 140 A CB -1.143 17.871 19.000 0.023 0.000 1.004 140 A HN 0.445 nan 8.150 nan 0.000 0.499 141 P HA 0.075 nan 4.420 nan 0.000 0.262 141 P C 0.176 177.425 177.300 -0.085 0.000 1.199 141 P CA 0.181 63.303 63.100 0.037 0.000 0.763 141 P CB 0.629 32.331 31.700 0.002 0.000 0.790 142 R N 2.003 122.386 120.500 -0.195 0.000 2.161 142 R HA 0.043 4.384 4.340 0.001 0.000 0.213 142 R C 0.231 176.211 176.300 -0.532 0.000 1.055 142 R CA 0.921 56.742 56.100 -0.464 0.000 0.996 142 R CB -0.006 29.845 30.300 -0.747 0.000 0.901 142 R HN 0.512 nan 8.270 nan 0.000 0.456 143 Y N -0.914 119.351 120.300 -0.059 0.000 2.446 143 Y HA 0.418 4.969 4.550 0.001 0.000 0.338 143 Y C -0.080 175.742 175.900 -0.129 0.000 1.055 143 Y CA -1.060 56.987 58.100 -0.088 0.000 1.101 143 Y CB 1.692 40.084 38.460 -0.113 0.000 1.221 143 Y HN -0.341 nan 8.280 nan 0.000 0.460 144 V N 4.942 124.872 119.914 0.027 0.000 2.715 144 V HA 0.691 4.811 4.120 0.001 0.000 0.310 144 V C -1.203 174.776 176.094 -0.192 0.000 1.054 144 V CA -0.796 61.406 62.300 -0.163 0.000 0.928 144 V CB 1.485 33.145 31.823 -0.272 0.000 1.007 144 V HN 0.620 nan 8.190 nan 0.000 0.437 145 I N 5.864 126.250 120.570 -0.307 0.000 2.619 145 I HA 0.556 4.726 4.170 0.001 0.000 0.292 145 I C -0.826 175.200 176.117 -0.152 0.000 1.100 145 I CA -0.731 60.428 61.300 -0.236 0.000 1.043 145 I CB 1.667 39.446 38.000 -0.367 0.000 1.239 145 I HN 0.301 nan 8.210 nan 0.000 0.420 146 V N 6.607 126.410 119.914 -0.184 0.000 2.531 146 V HA 0.554 4.675 4.120 0.001 0.000 0.301 146 V C -0.328 175.638 176.094 -0.214 0.000 1.034 146 V CA -0.374 61.785 62.300 -0.236 0.000 0.865 146 V CB 2.744 34.317 31.823 -0.415 0.000 0.995 146 V HN 0.540 nan 8.190 nan 0.000 0.424 147 I N 7.326 127.811 120.570 -0.142 0.000 2.503 147 I HA 0.374 4.544 4.170 0.001 0.000 0.282 147 I C -2.656 173.397 176.117 -0.106 0.000 1.059 147 I CA -1.657 59.568 61.300 -0.125 0.000 1.081 147 I CB 2.978 40.922 38.000 -0.094 0.000 1.210 147 I HN 0.442 nan 8.210 nan 0.000 0.450 148 P HA 0.324 nan 4.420 nan 0.000 0.284 148 P C -0.896 176.418 177.300 0.023 0.000 1.253 148 P CA -0.347 62.722 63.100 -0.051 0.000 0.800 148 P CB 1.874 33.531 31.700 -0.072 0.000 0.961 149 V N 3.310 123.296 119.914 0.120 0.000 2.656 149 V HA 0.549 4.670 4.120 0.001 0.000 0.307 149 V C 0.007 176.232 176.094 0.218 0.000 1.051 149 V CA -0.556 61.865 62.300 0.202 0.000 0.893 149 V CB 1.915 33.923 31.823 0.308 0.000 0.999 149 V HN 0.539 nan 8.190 nan 0.000 0.426 150 K N 3.501 124.020 120.400 0.198 0.000 2.482 150 K HA 0.619 4.940 4.320 0.001 0.000 0.251 150 K C -1.014 175.730 176.600 0.239 0.000 0.936 150 K CA -0.699 55.698 56.287 0.183 0.000 0.791 150 K CB 1.933 34.511 32.500 0.131 0.000 1.213 150 K HN 0.671 nan 8.250 nan 0.000 0.428 151 K N 1.922 122.466 120.400 0.240 0.000 2.123 151 K HA 0.279 4.600 4.320 0.001 0.000 0.248 151 K C -0.184 176.561 176.600 0.242 0.000 0.969 151 K CA -1.127 55.219 56.287 0.099 0.000 0.882 151 K CB 0.939 33.191 32.500 -0.413 0.000 1.080 151 K HN 0.731 nan 8.250 nan 0.000 0.441 152 N N 0.062 118.907 118.700 0.242 0.000 2.413 152 N HA 0.139 4.879 4.740 0.001 0.000 0.266 152 N C 0.588 176.342 175.510 0.407 0.000 1.238 152 N CA -0.285 52.949 53.050 0.306 0.000 0.972 152 N CB 0.288 38.923 38.487 0.246 0.000 1.210 152 N HN 0.533 nan 8.380 nan 0.000 0.547 153 A N -0.459 122.577 122.820 0.361 0.000 2.024 153 A HA -0.186 4.135 4.320 0.001 0.000 0.220 153 A C 1.817 179.577 177.584 0.293 0.000 1.164 153 A CA 1.237 53.486 52.037 0.352 0.000 0.643 153 A CB -0.676 18.455 19.000 0.218 0.000 0.806 153 A HN 0.734 nan 8.150 nan 0.000 0.451 154 E N -0.970 119.386 120.200 0.261 0.000 2.106 154 E HA -0.174 4.177 4.350 0.001 0.000 0.192 154 E C 1.825 178.478 176.600 0.087 0.000 0.984 154 E CA 0.864 57.395 56.400 0.218 0.000 0.806 154 E CB -0.387 29.505 29.700 0.320 0.000 0.750 154 E HN 0.926 nan 8.360 nan 0.000 0.458 155 W N 0.522 121.716 121.300 -0.176 0.000 2.354 155 W HA -0.222 4.439 4.660 0.001 0.000 0.315 155 W C 1.496 177.791 176.519 -0.374 0.000 1.206 155 W CA 1.150 58.099 57.345 -0.661 0.000 1.290 155 W CB -0.903 28.062 29.460 -0.824 0.000 1.152 155 W HN 0.098 nan 8.180 nan 0.000 0.489 156 W N 0.804 122.129 121.300 0.041 0.000 2.421 156 W HA -0.161 4.499 4.660 0.001 0.000 0.270 156 W C 1.782 178.234 176.519 -0.113 0.000 1.233 156 W CA 0.955 58.290 57.345 -0.016 0.000 1.226 156 W CB -0.717 28.828 29.460 0.142 0.000 1.121 156 W HN -0.059 nan 8.180 nan 0.000 0.579 157 N N -0.475 118.289 118.700 0.107 0.000 2.336 157 N HA 0.086 4.827 4.740 0.001 0.000 0.189 157 N C 0.408 175.874 175.510 -0.074 0.000 1.113 157 N CA 0.297 53.368 53.050 0.035 0.000 0.858 157 N CB -0.044 38.479 38.487 0.061 0.000 0.970 157 N HN -0.030 nan 8.380 nan 0.000 0.471 158 M N 0.227 119.691 119.600 -0.226 0.000 2.228 158 M HA 0.127 4.608 4.480 0.001 0.000 0.326 158 M C 0.688 176.840 176.300 -0.247 0.000 1.122 158 M CA -0.364 54.760 55.300 -0.293 0.000 1.161 158 M CB 0.835 33.117 32.600 -0.529 0.000 1.437 158 M HN 0.078 nan 8.290 nan 0.000 0.465 159 S N 1.234 116.822 115.700 -0.186 0.000 2.585 159 S HA 0.213 4.684 4.470 0.001 0.000 0.273 159 S C -2.135 172.388 174.600 -0.128 0.000 1.339 159 S CA -1.188 56.941 58.200 -0.118 0.000 1.028 159 S CB 0.484 63.635 63.200 -0.082 0.000 0.906 159 S HN 0.432 nan 8.310 nan 0.000 0.528 160 P HA -0.148 nan 4.420 nan 0.000 0.216 160 P C 1.091 178.399 177.300 0.013 0.000 1.154 160 P CA 1.489 64.603 63.100 0.023 0.000 0.865 160 P CB -0.014 31.706 31.700 0.033 0.000 0.789 161 E N -0.253 119.934 120.200 -0.022 0.000 2.051 161 E HA -0.190 4.161 4.350 0.001 0.000 0.192 161 E C 1.981 178.535 176.600 -0.077 0.000 0.991 161 E CA 1.307 57.690 56.400 -0.027 0.000 0.799 161 E CB -0.803 28.882 29.700 -0.026 0.000 0.748 161 E HN 0.434 nan 8.360 nan 0.000 0.449 162 E N 0.267 120.387 120.200 -0.132 0.000 2.072 162 E HA -0.131 4.220 4.350 0.001 0.000 0.191 162 E C 2.157 178.576 176.600 -0.302 0.000 0.985 162 E CA 0.829 57.115 56.400 -0.189 0.000 0.801 162 E CB -0.086 29.485 29.700 -0.214 0.000 0.750 162 E HN 0.159 nan 8.360 nan 0.000 0.452 163 R N 0.362 120.608 120.500 -0.424 0.000 2.092 163 R HA -0.096 4.245 4.340 0.001 0.000 0.231 163 R C 2.481 178.481 176.300 -0.500 0.000 1.119 163 R CA 0.697 56.387 56.100 -0.683 0.000 0.970 163 R CB -0.352 29.450 30.300 -0.829 0.000 0.864 163 R HN 0.115 nan 8.270 nan 0.000 0.440 164 L N 1.947 123.016 121.223 -0.256 0.000 2.017 164 L HA -0.187 4.154 4.340 0.001 0.000 0.208 164 L C 2.222 179.020 176.870 -0.121 0.000 1.073 164 L CA 1.894 56.653 54.840 -0.134 0.000 0.745 164 L CB -0.524 41.600 42.059 0.108 0.000 0.894 164 L HN 0.011 nan 8.230 nan 0.000 0.432 165 K N -0.852 119.492 120.400 -0.093 0.000 2.063 165 K HA -0.213 4.108 4.320 0.001 0.000 0.208 165 K C 1.872 178.444 176.600 -0.048 0.000 1.048 165 K CA 1.714 57.969 56.287 -0.053 0.000 0.928 165 K CB -0.100 32.372 32.500 -0.046 0.000 0.713 165 K HN 0.381 nan 8.250 nan 0.000 0.442 166 E N 0.145 120.302 120.200 -0.073 0.000 2.152 166 E HA -0.116 4.235 4.350 0.001 0.000 0.192 166 E C 1.935 178.542 176.600 0.012 0.000 0.983 166 E CA 0.870 57.279 56.400 0.016 0.000 0.818 166 E CB -0.044 29.734 29.700 0.131 0.000 0.758 166 E HN 0.386 nan 8.360 nan 0.000 0.467 167 M N 0.297 119.837 119.600 -0.100 0.000 2.349 167 M HA -0.005 4.475 4.480 0.001 0.000 0.266 167 M C 1.766 178.065 176.300 -0.001 0.000 1.076 167 M CA 0.882 56.102 55.300 -0.134 0.000 1.126 167 M CB -0.632 31.726 32.600 -0.403 0.000 1.392 167 M HN 0.083 nan 8.290 nan 0.000 0.440 168 E N -0.195 120.004 120.200 -0.001 0.000 2.106 168 E HA -0.120 4.231 4.350 0.001 0.000 0.192 168 E C 2.116 178.749 176.600 0.056 0.000 0.984 168 E CA 0.994 57.418 56.400 0.040 0.000 0.806 168 E CB 0.081 29.797 29.700 0.027 0.000 0.750 168 E HN 0.227 nan 8.360 nan 0.000 0.458 169 V N 0.526 120.469 119.914 0.049 0.000 2.307 169 V HA -0.277 3.843 4.120 0.001 0.000 0.245 169 V C 2.220 178.365 176.094 0.086 0.000 1.045 169 V CA 2.266 64.599 62.300 0.054 0.000 1.024 169 V CB -0.613 31.234 31.823 0.041 0.000 0.651 169 V HN 0.373 nan 8.190 nan 0.000 0.449 170 H N 0.485 119.549 119.070 -0.010 0.000 2.319 170 H HA -0.194 4.363 4.556 0.001 0.000 0.297 170 H C 2.234 177.574 175.328 0.019 0.000 1.097 170 H CA 2.307 58.353 56.048 -0.004 0.000 1.285 170 H CB -0.032 29.715 29.762 -0.025 0.000 1.368 170 H HN 0.394 nan 8.280 nan 0.000 0.495 171 T N -0.754 113.935 114.554 0.225 0.000 3.023 171 T HA -0.071 4.280 4.350 0.001 0.000 0.266 171 T C 1.826 176.581 174.700 0.092 0.000 1.093 171 T CA 1.200 63.408 62.100 0.180 0.000 1.129 171 T CB -0.166 68.808 68.868 0.177 0.000 0.899 171 T HN 0.455 nan 8.240 nan 0.000 0.491 172 T N 2.679 117.274 114.554 0.067 0.000 2.674 172 T HA -0.057 4.294 4.350 0.001 0.000 0.265 172 T C -0.325 174.401 174.700 0.043 0.000 1.039 172 T CA 1.093 63.222 62.100 0.048 0.000 1.150 172 T CB -1.096 67.794 68.868 0.037 0.000 0.864 172 T HN 0.413 nan 8.240 nan 0.000 0.427 173 P HA 0.086 nan 4.420 nan 0.000 0.245 173 P C 1.118 178.493 177.300 0.125 0.000 1.206 173 P CA 0.910 64.044 63.100 0.056 0.000 0.781 173 P CB -0.213 31.506 31.700 0.031 0.000 0.994 174 T N -2.972 111.632 114.554 0.083 0.000 3.040 174 T HA 0.119 4.470 4.350 0.001 0.000 0.252 174 T C 1.989 176.801 174.700 0.187 0.000 1.064 174 T CA -0.007 62.170 62.100 0.129 0.000 1.110 174 T CB -0.969 67.875 68.868 -0.041 0.000 0.921 174 T HN -0.046 nan 8.240 nan 0.000 0.480 175 L N 1.528 122.825 121.223 0.123 0.000 2.021 175 L HA -0.175 4.166 4.340 0.001 0.000 0.215 175 L C 3.283 180.202 176.870 0.083 0.000 1.074 175 L CA 1.658 56.560 54.840 0.103 0.000 0.760 175 L CB -0.911 41.191 42.059 0.071 0.000 0.889 175 L HN 0.386 nan 8.230 nan 0.000 0.433 176 A N -0.812 122.027 122.820 0.033 0.000 1.997 176 A HA -0.267 4.054 4.320 0.001 0.000 0.221 176 A C 1.885 179.401 177.584 -0.114 0.000 1.172 176 A CA 1.847 53.834 52.037 -0.083 0.000 0.645 176 A CB -0.922 17.960 19.000 -0.198 0.000 0.813 176 A HN 0.515 nan 8.150 nan 0.000 0.454 177 Y N -0.590 119.715 120.300 0.008 0.000 2.490 177 Y HA 0.208 4.759 4.550 0.001 0.000 0.281 177 Y C 1.734 177.674 175.900 0.067 0.000 1.174 177 Y CA 0.163 58.274 58.100 0.019 0.000 1.295 177 Y CB -0.151 38.307 38.460 -0.002 0.000 1.062 177 Y HN 0.194 nan 8.280 nan 0.000 0.522 178 L N -0.534 120.806 121.223 0.194 0.000 2.362 178 L HA -0.151 4.190 4.340 0.001 0.000 0.219 178 L C 2.095 179.047 176.870 0.136 0.000 1.134 178 L CA 0.641 55.595 54.840 0.190 0.000 0.807 178 L CB -0.519 41.636 42.059 0.161 0.000 0.927 178 L HN 0.218 nan 8.230 nan 0.000 0.447 179 V N -3.987 115.948 119.914 0.034 0.000 2.913 179 V HA -0.076 4.045 4.120 0.001 0.000 0.260 179 V C 1.588 177.528 176.094 -0.256 0.000 1.098 179 V CA 1.602 63.853 62.300 -0.081 0.000 1.121 179 V CB -0.577 31.186 31.823 -0.099 0.000 0.714 179 V HN 0.403 nan 8.190 nan 0.000 0.487 180 N N -0.653 117.995 118.700 -0.088 0.000 2.445 180 N HA 0.268 5.009 4.740 0.001 0.000 0.204 180 N C -0.069 175.553 175.510 0.188 0.000 1.098 180 N CA 0.505 53.519 53.050 -0.059 0.000 0.859 180 N CB 1.407 39.961 38.487 0.111 0.000 1.249 180 N HN 0.408 nan 8.380 nan 0.000 0.462 181 V N 1.022 121.150 119.914 0.356 0.000 2.686 181 V HA 0.402 4.522 4.120 0.001 0.000 0.306 181 V C -0.517 175.854 176.094 0.461 0.000 1.065 181 V CA -0.991 61.577 62.300 0.446 0.000 0.894 181 V CB 2.538 34.614 31.823 0.422 0.000 1.004 181 V HN -0.085 nan 8.190 nan 0.000 0.424 182 K N 3.690 124.322 120.400 0.386 0.000 2.123 182 K HA 0.787 5.107 4.320 0.001 0.000 0.259 182 K C -0.384 176.382 176.600 0.276 0.000 0.960 182 K CA -0.801 55.647 56.287 0.269 0.000 0.872 182 K CB 1.917 34.486 32.500 0.116 0.000 1.079 182 K HN 0.827 nan 8.250 nan 0.000 0.440 183 R N 0.809 121.427 120.500 0.197 0.000 2.795 183 R HA 0.578 4.919 4.340 0.001 0.000 0.275 183 R C -1.353 174.946 176.300 -0.002 0.000 0.981 183 R CA -1.194 54.931 56.100 0.042 0.000 0.917 183 R CB 1.844 32.238 30.300 0.156 0.000 1.202 183 R HN 0.426 nan 8.270 nan 0.000 0.469 184 K N 1.611 121.942 120.400 -0.115 0.000 2.542 184 K HA 0.413 4.734 4.320 0.001 0.000 0.259 184 K C -2.058 174.418 176.600 -0.208 0.000 0.932 184 K CA -0.927 55.287 56.287 -0.122 0.000 0.820 184 K CB 2.134 34.588 32.500 -0.078 0.000 1.345 184 K HN 0.513 nan 8.250 nan 0.000 0.432 185 L N 4.659 125.705 121.223 -0.294 0.000 2.342 185 L HA 0.492 4.833 4.340 0.001 0.000 0.276 185 L C -1.879 174.776 176.870 -0.358 0.000 0.997 185 L CA -0.194 54.495 54.840 -0.252 0.000 0.838 185 L CB 0.665 42.612 42.059 -0.188 0.000 1.224 185 L HN 0.591 nan 8.230 nan 0.000 0.416 186 Y N 2.907 123.174 120.300 -0.055 0.000 2.419 186 Y HA 0.548 5.098 4.550 0.001 0.000 0.328 186 Y C -0.193 175.657 175.900 -0.084 0.000 1.162 186 Y CA -0.296 57.815 58.100 0.017 0.000 1.174 186 Y CB 1.301 39.836 38.460 0.126 0.000 1.228 186 Y HN 0.549 nan 8.280 nan 0.000 0.473 187 H N -0.614 118.654 119.070 0.330 0.000 2.469 187 H HA 0.424 4.981 4.556 0.001 0.000 0.342 187 H C -0.127 175.298 175.328 0.161 0.000 1.115 187 H CA -0.370 55.850 56.048 0.287 0.000 1.204 187 H CB 1.826 31.731 29.762 0.237 0.000 1.492 187 H HN 0.638 nan 8.280 nan 0.000 0.499 188 S N 0.501 116.279 115.700 0.130 0.000 2.628 188 S HA 0.022 4.493 4.470 0.001 0.000 0.246 188 S C 0.130 174.732 174.600 0.003 0.000 1.062 188 S CA -0.252 57.988 58.200 0.068 0.000 1.028 188 S CB 0.530 63.751 63.200 0.035 0.000 0.985 188 S HN 0.671 nan 8.310 nan 0.000 0.551 189 T N 2.760 117.272 114.554 -0.070 0.000 2.656 189 T HA 0.296 4.647 4.350 0.001 0.000 0.258 189 T C 1.388 176.049 174.700 -0.065 0.000 1.020 189 T CA 1.210 63.243 62.100 -0.111 0.000 1.191 189 T CB -0.202 68.533 68.868 -0.221 0.000 1.004 189 T HN 0.647 nan 8.240 nan 0.000 0.498 190 G N 2.518 111.286 108.800 -0.052 0.000 2.225 190 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 190 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 190 G C 0.701 175.601 174.900 0.000 0.000 0.988 190 G CA 0.305 45.386 45.100 -0.032 0.000 0.625 190 G HN 0.658 nan 8.290 nan 0.000 0.527 191 L N -0.913 120.322 121.223 0.020 0.000 2.537 191 L HA 0.480 4.821 4.340 0.001 0.000 0.224 191 L C 0.827 177.717 176.870 0.034 0.000 1.065 191 L CA 0.555 55.423 54.840 0.047 0.000 0.860 191 L CB 0.387 42.507 42.059 0.101 0.000 1.086 191 L HN 0.197 nan 8.230 nan 0.000 0.482 192 D N -2.041 118.372 120.400 0.021 0.000 2.692 192 D HA 0.140 4.780 4.640 0.001 0.000 0.303 192 D C -1.165 175.135 176.300 -0.000 0.000 1.278 192 D CA -0.547 53.460 54.000 0.012 0.000 0.852 192 D CB 1.335 42.148 40.800 0.022 0.000 1.375 192 D HN -0.194 nan 8.370 nan 0.000 0.453 193 D N 0.741 121.139 120.400 -0.002 0.000 2.934 193 D HA 0.215 4.856 4.640 0.001 0.000 0.237 193 D C -0.418 175.881 176.300 -0.001 0.000 1.158 193 D CA 0.672 54.671 54.000 -0.002 0.000 0.971 193 D CB -0.017 40.782 40.800 -0.001 0.000 1.123 193 D HN 0.137 nan 8.370 nan 0.000 0.467 194 T N -0.980 113.567 114.554 -0.012 0.000 2.893 194 T HA 0.038 4.389 4.350 0.001 0.000 0.337 194 T C 0.034 174.680 174.700 -0.090 0.000 1.587 194 T CA -0.650 61.438 62.100 -0.021 0.000 1.066 194 T CB 1.615 70.476 68.868 -0.011 0.000 1.414 194 T HN -0.227 nan 8.240 nan 0.000 0.488 195 D N 1.224 121.522 120.400 -0.170 0.000 2.123 195 D HA 0.190 4.831 4.640 0.001 0.000 0.200 195 D C 0.348 176.070 176.300 -0.963 0.000 0.976 195 D CA 1.574 55.237 54.000 -0.561 0.000 0.831 195 D CB 0.097 40.545 40.800 -0.587 0.000 0.974 195 D HN 0.445 nan 8.370 nan 0.000 0.469 196 F N -0.830 119.186 119.950 0.111 0.000 2.620 196 F HA 0.524 5.052 4.527 0.001 0.000 0.320 196 F C -0.325 175.474 175.800 -0.003 0.000 1.069 196 F CA -1.108 56.909 58.000 0.029 0.000 0.953 196 F CB 1.604 40.594 39.000 -0.015 0.000 1.322 196 F HN -0.397 nan 8.300 nan 0.000 0.479 197 I N 1.144 121.828 120.570 0.189 0.000 2.439 197 I HA 0.408 4.579 4.170 0.001 0.000 0.285 197 I C -0.586 175.563 176.117 0.053 0.000 1.021 197 I CA -0.490 60.820 61.300 0.017 0.000 1.091 197 I CB 2.169 40.091 38.000 -0.130 0.000 1.242 197 I HN 0.693 nan 8.210 nan 0.000 0.439 198 T N 2.391 116.922 114.554 -0.039 0.000 2.895 198 T HA 0.609 4.960 4.350 0.001 0.000 0.283 198 T C -0.997 173.554 174.700 -0.248 0.000 1.014 198 T CA -0.733 61.302 62.100 -0.108 0.000 1.037 198 T CB 1.834 70.729 68.868 0.045 0.000 1.006 198 T HN 0.446 nan 8.240 nan 0.000 0.468 199 Y N 1.958 121.839 120.300 -0.698 0.000 2.386 199 Y HA 0.631 5.182 4.550 0.001 0.000 0.334 199 Y C -2.221 173.208 175.900 -0.786 0.000 1.002 199 Y CA -1.681 56.147 58.100 -0.453 0.000 1.068 199 Y CB 1.365 39.856 38.460 0.050 0.000 1.203 199 Y HN 0.737 nan 8.280 nan 0.000 0.443 200 F N 3.223 122.858 119.950 -0.525 0.000 2.576 200 F HA 0.584 5.111 4.527 0.001 0.000 0.313 200 F C -0.679 174.790 175.800 -0.552 0.000 1.078 200 F CA -0.935 56.851 58.000 -0.357 0.000 0.921 200 F CB 2.308 41.204 39.000 -0.173 0.000 1.232 200 F HN 0.370 nan 8.300 nan 0.000 0.459 201 E N 0.831 120.988 120.200 -0.071 0.000 2.246 201 E HA 0.559 4.910 4.350 0.001 0.000 0.266 201 E C -1.111 175.534 176.600 0.075 0.000 0.880 201 E CA -0.728 55.636 56.400 -0.060 0.000 0.762 201 E CB 2.728 32.421 29.700 -0.011 0.000 1.180 201 E HN 0.577 nan 8.360 nan 0.000 0.416 202 T N 0.807 115.403 114.554 0.070 0.000 2.843 202 T HA 0.174 4.525 4.350 0.001 0.000 0.302 202 T C -0.716 174.122 174.700 0.230 0.000 1.232 202 T CA -0.413 61.807 62.100 0.201 0.000 1.009 202 T CB 1.729 70.689 68.868 0.153 0.000 1.254 202 T HN 0.419 nan 8.240 nan 0.000 0.504 203 D N 0.432 120.991 120.400 0.265 0.000 2.392 203 D HA 0.192 4.833 4.640 0.001 0.000 0.206 203 D C -0.253 176.209 176.300 0.269 0.000 1.046 203 D CA 0.058 54.210 54.000 0.254 0.000 0.865 203 D CB 0.432 41.336 40.800 0.173 0.000 0.969 203 D HN 0.378 nan 8.370 nan 0.000 0.509 204 D N 0.504 121.022 120.400 0.196 0.000 2.473 204 D HA 0.132 4.773 4.640 0.001 0.000 0.226 204 D C 1.187 177.553 176.300 0.109 0.000 1.089 204 D CA -0.222 53.862 54.000 0.139 0.000 0.883 204 D CB 0.821 41.688 40.800 0.112 0.000 1.029 204 D HN 0.112 nan 8.370 nan 0.000 0.517 205 L N 1.943 123.175 121.223 0.015 0.000 2.156 205 L HA -0.084 4.257 4.340 0.001 0.000 0.208 205 L C 2.178 179.061 176.870 0.021 0.000 1.095 205 L CA 0.812 55.620 54.840 -0.055 0.000 0.770 205 L CB -0.224 41.671 42.059 -0.273 0.000 0.914 205 L HN 0.333 nan 8.230 nan 0.000 0.439 206 T N 0.104 114.668 114.554 0.017 0.000 2.788 206 T HA -0.166 4.185 4.350 0.001 0.000 0.268 206 T C 2.071 176.804 174.700 0.056 0.000 1.044 206 T CA 1.265 63.379 62.100 0.022 0.000 1.139 206 T CB -0.207 68.673 68.868 0.019 0.000 0.867 206 T HN 0.438 nan 8.240 nan 0.000 0.454 207 A N 1.127 124.012 122.820 0.107 0.000 1.883 207 A HA -0.063 4.258 4.320 0.001 0.000 0.217 207 A C 2.002 179.645 177.584 0.098 0.000 1.186 207 A CA 1.375 53.526 52.037 0.190 0.000 0.624 207 A CB -1.023 18.121 19.000 0.239 0.000 0.822 207 A HN 0.456 nan 8.150 nan 0.000 0.444 208 F N 1.366 121.266 119.950 -0.083 0.000 2.171 208 F HA -0.162 4.366 4.527 0.001 0.000 0.300 208 F C 2.151 177.788 175.800 -0.272 0.000 1.090 208 F CA 1.583 59.454 58.000 -0.214 0.000 1.293 208 F CB -0.320 38.554 39.000 -0.209 0.000 1.013 208 F HN 0.422 nan 8.300 nan 0.000 0.486 209 N N 0.261 118.895 118.700 -0.111 0.000 2.058 209 N HA -0.239 4.502 4.740 0.001 0.000 0.191 209 N C 1.568 176.936 175.510 -0.237 0.000 1.037 209 N CA 1.564 54.509 53.050 -0.175 0.000 0.848 209 N CB -0.357 38.086 38.487 -0.073 0.000 1.021 209 N HN 0.258 nan 8.380 nan 0.000 0.422 210 N N 1.354 119.964 118.700 -0.150 0.000 2.192 210 N HA -0.170 4.571 4.740 0.001 0.000 0.188 210 N C 1.807 177.110 175.510 -0.345 0.000 1.013 210 N CA 0.580 53.561 53.050 -0.114 0.000 0.863 210 N CB -0.471 38.070 38.487 0.090 0.000 0.990 210 N HN 0.338 nan 8.380 nan 0.000 0.430 211 L N 0.820 121.585 121.223 -0.764 0.000 2.005 211 L HA -0.020 4.320 4.340 0.001 0.000 0.207 211 L C 2.114 178.552 176.870 -0.719 0.000 1.072 211 L CA 1.526 55.662 54.840 -1.172 0.000 0.744 211 L CB -0.559 40.634 42.059 -1.444 0.000 0.895 211 L HN 0.017 nan 8.230 nan 0.000 0.433 212 M N -0.931 118.241 119.600 -0.713 0.000 2.213 212 M HA -0.184 4.297 4.480 0.001 0.000 0.263 212 M C 2.325 178.536 176.300 -0.149 0.000 1.062 212 M CA 1.615 56.647 55.300 -0.448 0.000 1.105 212 M CB -0.985 31.293 32.600 -0.537 0.000 1.385 212 M HN 0.352 nan 8.290 nan 0.000 0.417 213 L N -1.190 119.931 121.223 -0.169 0.000 2.109 213 L HA -0.136 4.204 4.340 0.001 0.000 0.207 213 L C 2.576 179.408 176.870 -0.063 0.000 1.086 213 L CA 0.642 55.443 54.840 -0.066 0.000 0.760 213 L CB -0.590 41.429 42.059 -0.067 0.000 0.910 213 L HN 0.209 nan 8.230 nan 0.000 0.437 214 S N -0.006 115.624 115.700 -0.116 0.000 2.374 214 S HA -0.177 4.293 4.470 0.001 0.000 0.227 214 S C 1.828 176.379 174.600 -0.082 0.000 1.037 214 S CA 1.349 59.496 58.200 -0.088 0.000 1.024 214 S CB -0.176 62.960 63.200 -0.107 0.000 0.861 214 S HN 0.171 nan 8.310 nan 0.000 0.456 215 L N 0.903 122.071 121.223 -0.093 0.000 2.179 215 L HA 0.204 4.544 4.340 0.001 0.000 0.208 215 L C 2.449 179.327 176.870 0.013 0.000 1.096 215 L CA 1.219 56.040 54.840 -0.031 0.000 0.779 215 L CB -1.463 40.605 42.059 0.014 0.000 0.922 215 L HN 0.281 nan 8.230 nan 0.000 0.443 216 A N -1.364 121.486 122.820 0.052 0.000 2.015 216 A HA -0.193 4.128 4.320 0.001 0.000 0.219 216 A C 2.087 179.609 177.584 -0.103 0.000 1.163 216 A CA 0.951 52.953 52.037 -0.057 0.000 0.646 216 A CB -0.375 18.670 19.000 0.075 0.000 0.806 216 A HN 0.484 nan 8.150 nan 0.000 0.448 217 Q N -0.295 119.469 119.800 -0.059 0.000 2.482 217 Q HA 0.106 4.446 4.340 0.001 0.000 0.209 217 Q C 0.301 176.263 176.000 -0.063 0.000 0.961 217 Q CA 0.473 56.240 55.803 -0.059 0.000 0.945 217 Q CB -0.102 28.612 28.738 -0.040 0.000 1.012 217 Q HN 0.683 nan 8.270 nan 0.000 0.515 218 V N -3.769 116.101 119.914 -0.073 0.000 2.994 218 V HA 0.295 4.416 4.120 0.001 0.000 0.318 218 V C 0.919 176.970 176.094 -0.072 0.000 1.085 218 V CA -1.013 61.255 62.300 -0.054 0.000 0.998 218 V CB 1.829 33.638 31.823 -0.025 0.000 1.063 218 V HN -0.092 nan 8.190 nan 0.000 0.447 219 K N 0.546 120.929 120.400 -0.027 0.000 2.089 219 K HA -0.261 4.060 4.320 0.001 0.000 0.210 219 K C 1.952 178.577 176.600 0.043 0.000 1.048 219 K CA 2.448 58.736 56.287 0.002 0.000 0.926 219 K CB -0.186 32.364 32.500 0.083 0.000 0.714 219 K HN 0.974 nan 8.250 nan 0.000 0.448 220 E N 0.419 120.650 120.200 0.052 0.000 2.209 220 E HA -0.264 4.087 4.350 0.001 0.000 0.196 220 E C 1.647 178.044 176.600 -0.338 0.000 0.993 220 E CA 1.188 57.585 56.400 -0.004 0.000 0.819 220 E CB -0.243 29.368 29.700 -0.148 0.000 0.745 220 E HN 0.435 nan 8.360 nan 0.000 0.477 221 N N 0.377 118.840 118.700 -0.394 0.000 2.512 221 N HA -0.112 4.629 4.740 0.001 0.000 0.183 221 N C 1.369 176.546 175.510 -0.555 0.000 1.073 221 N CA 0.390 53.064 53.050 -0.626 0.000 0.911 221 N CB 0.086 38.288 38.487 -0.476 0.000 0.964 221 N HN 0.138 nan 8.380 nan 0.000 0.447 222 K N -0.510 119.607 120.400 -0.472 0.000 2.362 222 K HA -0.063 4.257 4.320 0.001 0.000 0.200 222 K C 0.413 176.586 176.600 -0.712 0.000 1.046 222 K CA 0.850 56.775 56.287 -0.604 0.000 0.952 222 K CB 0.094 32.157 32.500 -0.729 0.000 0.753 222 K HN 0.224 nan 8.250 nan 0.000 0.466 223 F N -0.777 118.981 119.950 -0.320 0.000 2.678 223 F HA 0.122 4.650 4.527 0.001 0.000 0.305 223 F C 0.411 176.091 175.800 -0.201 0.000 1.090 223 F CA -0.543 57.333 58.000 -0.207 0.000 1.272 223 F CB 0.134 39.052 39.000 -0.136 0.000 1.060 223 F HN -0.091 nan 8.300 nan 0.000 0.576 224 H N 1.352 120.358 119.070 -0.105 0.000 2.975 224 H HA 0.135 4.692 4.556 0.001 0.000 0.303 224 H C 1.307 176.611 175.328 -0.040 0.000 1.023 224 H CA 0.146 56.120 56.048 -0.124 0.000 1.473 224 H CB 1.471 31.025 29.762 -0.347 0.000 1.498 224 H HN 0.135 nan 8.280 nan 0.000 0.549 225 V N 1.466 121.478 119.914 0.162 0.000 3.661 225 V HA 0.298 4.419 4.120 0.001 0.000 0.271 225 V C 0.857 177.022 176.094 0.119 0.000 1.315 225 V CA 0.199 62.569 62.300 0.118 0.000 1.072 225 V CB 0.237 32.127 31.823 0.111 0.000 0.830 225 V HN 0.492 nan 8.190 nan 0.000 0.443 226 R N -0.728 119.860 120.500 0.146 0.000 2.564 226 R HA 0.440 4.781 4.340 0.001 0.000 0.284 226 R C -2.388 174.026 176.300 0.190 0.000 1.031 226 R CA -0.544 55.638 56.100 0.136 0.000 0.904 226 R CB 2.119 32.476 30.300 0.095 0.000 1.199 226 R HN 0.307 nan 8.270 nan 0.000 0.443 227 W N 5.275 126.516 121.300 -0.098 0.000 1.086 227 W HA 0.395 5.056 4.660 0.001 0.000 0.321 227 W C -0.516 175.931 176.519 -0.120 0.000 0.919 227 W CA 0.759 57.989 57.345 -0.191 0.000 1.252 227 W CB 0.537 29.820 29.460 -0.296 0.000 1.343 227 W HN 1.044 nan 8.180 nan 0.000 0.461 228 G N 0.586 109.336 108.800 -0.085 0.000 2.301 228 G HA2 0.244 4.205 3.960 0.001 0.000 0.194 228 G HA3 0.244 4.205 3.960 0.001 0.000 0.194 228 G C 0.163 175.028 174.900 -0.058 0.000 1.266 228 G CA 0.057 45.082 45.100 -0.125 0.000 1.210 228 G HN 1.031 nan 8.290 nan 0.000 0.524 229 S N 0.319 115.988 115.700 -0.052 0.000 3.527 229 S HA -0.081 4.390 4.470 0.001 0.000 0.409 229 S C -1.980 172.598 174.600 -0.038 0.000 0.900 229 S CA 1.159 59.342 58.200 -0.028 0.000 1.320 229 S CB -1.496 61.706 63.200 0.004 0.000 0.915 229 S HN 1.097 nan 8.310 nan 0.000 0.575 230 P HA 0.423 nan 4.420 nan 0.000 0.294 230 P C -0.411 176.812 177.300 -0.127 0.000 1.294 230 P CA -0.421 62.628 63.100 -0.085 0.000 0.827 230 P CB 0.993 32.640 31.700 -0.089 0.000 0.992 231 T N 2.383 116.860 114.554 -0.128 0.000 2.752 231 T HA 0.272 4.622 4.350 0.001 0.000 0.295 231 T C 0.178 174.785 174.700 -0.154 0.000 0.923 231 T CA 0.393 62.398 62.100 -0.159 0.000 1.112 231 T CB -0.427 68.344 68.868 -0.161 0.000 0.884 231 T HN 0.292 nan 8.240 nan 0.000 0.525 232 T N 4.952 119.388 114.554 -0.196 0.000 2.772 232 T HA 0.520 4.871 4.350 0.001 0.000 0.288 232 T C -0.683 173.921 174.700 -0.160 0.000 0.994 232 T CA -0.688 61.288 62.100 -0.206 0.000 0.951 232 T CB 0.817 69.456 68.868 -0.382 0.000 0.933 232 T HN 0.364 nan 8.240 nan 0.000 0.447 233 L N 3.291 124.467 121.223 -0.078 0.000 2.349 233 L HA 0.917 5.257 4.340 0.001 0.000 0.278 233 L C -0.125 176.787 176.870 0.070 0.000 0.996 233 L CA 0.040 54.853 54.840 -0.044 0.000 0.825 233 L CB 1.144 43.141 42.059 -0.104 0.000 1.243 233 L HN 0.734 nan 8.230 nan 0.000 0.412 234 G N 1.715 110.609 108.800 0.157 0.000 3.021 234 G HA2 0.567 4.527 3.960 0.001 0.000 0.290 234 G HA3 0.567 4.527 3.960 0.001 0.000 0.290 234 G C -1.386 173.648 174.900 0.224 0.000 1.291 234 G CA -0.456 44.781 45.100 0.228 0.000 0.834 234 G HN 0.554 nan 8.290 nan 0.000 0.564 235 T N 0.352 115.013 114.554 0.178 0.000 2.848 235 T HA 0.543 4.893 4.350 0.001 0.000 0.285 235 T C -0.293 174.299 174.700 -0.179 0.000 0.995 235 T CA -0.302 61.801 62.100 0.005 0.000 0.970 235 T CB 0.663 69.570 68.868 0.064 0.000 0.976 235 T HN 0.346 nan 8.240 nan 0.000 0.441 236 I N 6.207 126.603 120.570 -0.289 0.000 2.471 236 I HA 0.344 4.515 4.170 0.001 0.000 0.286 236 I C 0.398 176.105 176.117 -0.683 0.000 1.079 236 I CA -0.197 60.940 61.300 -0.272 0.000 1.398 236 I CB 0.322 38.256 38.000 -0.111 0.000 1.403 236 I HN 0.545 nan 8.210 nan 0.000 0.530 237 H N 2.966 121.954 119.070 -0.135 0.000 3.008 237 H HA 0.264 4.821 4.556 0.001 0.000 0.354 237 H C -0.472 174.747 175.328 -0.181 0.000 1.252 237 H CA -0.904 55.063 56.048 -0.134 0.000 1.117 237 H CB 1.772 31.464 29.762 -0.116 0.000 1.857 237 H HN 0.574 nan 8.280 nan 0.000 0.547 238 S N 1.521 117.221 115.700 0.001 0.000 2.566 238 S HA 0.013 4.483 4.470 0.001 0.000 0.280 238 S C -1.592 172.956 174.600 -0.088 0.000 1.343 238 S CA -0.752 57.412 58.200 -0.060 0.000 1.036 238 S CB 1.012 64.190 63.200 -0.036 0.000 0.866 238 S HN 0.407 nan 8.310 nan 0.000 0.526 239 P HA -0.191 nan 4.420 nan 0.000 0.215 239 P C 1.309 178.555 177.300 -0.091 0.000 1.157 239 P CA 1.888 64.914 63.100 -0.122 0.000 0.874 239 P CB -0.197 31.469 31.700 -0.057 0.000 0.790 240 E N -0.068 120.101 120.200 -0.051 0.000 2.077 240 E HA -0.202 4.148 4.350 0.001 0.000 0.193 240 E C 1.662 178.221 176.600 -0.068 0.000 0.989 240 E CA 1.169 57.543 56.400 -0.043 0.000 0.800 240 E CB -1.111 28.577 29.700 -0.020 0.000 0.746 240 E HN 0.129 nan 8.360 nan 0.000 0.452 241 D N 0.766 121.123 120.400 -0.071 0.000 2.149 241 D HA -0.120 4.521 4.640 0.001 0.000 0.198 241 D C 2.088 178.286 176.300 -0.170 0.000 0.990 241 D CA 0.945 54.881 54.000 -0.106 0.000 0.839 241 D CB -0.085 40.667 40.800 -0.080 0.000 0.948 241 D HN 0.105 nan 8.370 nan 0.000 0.460 242 V N 1.338 121.160 119.914 -0.152 0.000 2.358 242 V HA -0.195 3.926 4.120 0.001 0.000 0.246 242 V C 2.317 178.295 176.094 -0.193 0.000 1.047 242 V CA 0.962 63.156 62.300 -0.177 0.000 1.035 242 V CB -0.177 31.533 31.823 -0.189 0.000 0.658 242 V HN 0.212 nan 8.190 nan 0.000 0.452 243 I N -0.428 120.033 120.570 -0.183 0.000 2.500 243 I HA -0.121 4.049 4.170 0.001 0.000 0.252 243 I C 2.325 178.411 176.117 -0.052 0.000 1.142 243 I CA 1.247 62.455 61.300 -0.154 0.000 1.451 243 I CB -1.182 36.748 38.000 -0.118 0.000 1.093 243 I HN 0.355 nan 8.210 nan 0.000 0.430 244 K N 1.448 121.814 120.400 -0.058 0.000 2.026 244 K HA -0.118 4.203 4.320 0.001 0.000 0.208 244 K C 2.279 178.860 176.600 -0.031 0.000 1.048 244 K CA 1.656 57.922 56.287 -0.034 0.000 0.929 244 K CB -0.167 32.301 32.500 -0.053 0.000 0.713 244 K HN 0.279 nan 8.250 nan 0.000 0.439 245 A N 1.338 124.112 122.820 -0.077 0.000 1.933 245 A HA -0.127 4.193 4.320 0.001 0.000 0.218 245 A C 2.017 179.607 177.584 0.011 0.000 1.175 245 A CA 1.288 53.286 52.037 -0.065 0.000 0.628 245 A CB -0.567 18.351 19.000 -0.137 0.000 0.814 245 A HN 0.189 nan 8.150 nan 0.000 0.444 246 L N -1.102 120.140 121.223 0.032 0.000 2.478 246 L HA -0.029 4.311 4.340 0.001 0.000 0.223 246 L C 2.855 179.925 176.870 0.333 0.000 1.140 246 L CA 0.473 55.395 54.840 0.137 0.000 0.842 246 L CB -0.491 41.581 42.059 0.021 0.000 0.953 246 L HN 0.432 nan 8.230 nan 0.000 0.452 247 A N 0.751 123.711 122.820 0.234 0.000 1.841 247 A HA -0.137 4.184 4.320 0.001 0.000 0.214 247 A C 0.944 178.550 177.584 0.037 0.000 1.195 247 A CA 1.349 53.506 52.037 0.200 0.000 0.611 247 A CB -0.559 18.493 19.000 0.087 0.000 0.835 247 A HN 0.491 nan 8.150 nan 0.000 0.443 248 D N 0.000 120.414 120.400 0.024 0.000 6.856 248 D HA 0.000 4.641 4.640 0.001 0.000 0.175 248 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 248 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683