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 1zzh_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALREEAKGLF EVIPMQAPXX XXXXXVTRDK IDLGAMLFFD PRMSKSGVFS DATA SEQUENCE CQSCHNVGLG GVDGLETSIG HGWQKGPRNA PTALNAVFNV AQFWDGRAPD DATA SEQUENCE LAAQAXXXXX XXXXMNNTPE NLVATVQSMP GYVEAFAKAF PGQKDPISFD DATA SEQUENCE NFALAVEAFE ATLITPNSKF DQWLMGADGA MSADEKAGLK LFIDTGCAAC DATA SEQUENCE HNGINIGGNG YYPFGVVEKP XXXXXXXXXX GRFAVTATAD DEYVFRAGPL DATA SEQUENCE RNIALTAPYF HSGKVWDLRE AVSVMANSQL GATLDDTQVD QITAFLGTLT DATA SEQUENCE GEQPEVVHPI LPVRSAQTPR PEH 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.642 177.584 0.097 0.000 1.274 4 A CA 0.000 52.068 52.037 0.052 0.000 0.836 4 A CB 0.000 19.032 19.000 0.053 0.000 0.831 5 L N 1.381 122.703 121.223 0.165 0.000 2.141 5 L HA 0.129 4.469 4.340 -0.000 0.000 0.209 5 L C 2.214 179.298 176.870 0.358 0.000 1.094 5 L CA 2.833 57.821 54.840 0.247 0.000 0.763 5 L CB -0.593 41.644 42.059 0.296 0.000 0.908 5 L HN 0.539 nan 8.230 nan 0.000 0.437 6 R N -0.691 119.977 120.500 0.279 0.000 2.075 6 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 6 R C 2.209 178.530 176.300 0.036 0.000 1.126 6 R CA 1.468 57.583 56.100 0.024 0.000 0.963 6 R CB -0.195 29.820 30.300 -0.476 0.000 0.858 6 R HN 0.378 nan 8.270 nan 0.000 0.435 7 E N 0.911 121.125 120.200 0.023 0.000 2.058 7 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 7 E C 1.695 178.326 176.600 0.051 0.000 0.997 7 E CA 1.982 58.390 56.400 0.013 0.000 0.801 7 E CB -0.095 29.609 29.700 0.006 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.450 8 E N -0.578 119.676 120.200 0.090 0.000 2.051 8 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 8 E C 1.955 178.633 176.600 0.130 0.000 0.991 8 E CA 1.206 57.660 56.400 0.091 0.000 0.799 8 E CB -0.289 29.472 29.700 0.100 0.000 0.748 8 E HN 0.281 nan 8.360 nan 0.000 0.449 9 A N 1.217 124.196 122.820 0.265 0.000 1.902 9 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 9 A C 2.063 179.845 177.584 0.330 0.000 1.181 9 A CA 1.628 53.939 52.037 0.456 0.000 0.623 9 A CB -0.423 19.021 19.000 0.740 0.000 0.818 9 A HN 0.170 nan 8.150 nan 0.000 0.443 10 K N -0.865 119.644 120.400 0.183 0.000 2.280 10 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 10 K C 1.751 178.368 176.600 0.028 0.000 1.047 10 K CA 0.836 57.173 56.287 0.084 0.000 0.942 10 K CB -0.266 32.238 32.500 0.006 0.000 0.739 10 K HN 0.503 nan 8.250 nan 0.000 0.457 11 G N -0.066 108.734 108.800 -0.000 0.000 2.777 11 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.211 11 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.211 11 G C 1.185 176.003 174.900 -0.137 0.000 1.149 11 G CA 0.042 45.111 45.100 -0.051 0.000 0.785 11 G HN 0.103 nan 8.290 nan 0.000 0.536 12 L N -1.480 119.579 121.223 -0.274 0.000 2.642 12 L HA 0.460 4.800 4.340 -0.000 0.000 0.233 12 L C -0.088 176.291 176.870 -0.818 0.000 1.077 12 L CA -0.030 54.416 54.840 -0.656 0.000 0.879 12 L CB 0.412 41.837 42.059 -1.058 0.000 1.151 12 L HN 0.055 nan 8.230 nan 0.000 0.495 13 F N -1.174 118.883 119.950 0.178 0.000 2.650 13 F HA 0.536 5.063 4.527 -0.000 0.000 0.320 13 F C -0.224 175.635 175.800 0.098 0.000 1.091 13 F CA -0.937 57.178 58.000 0.191 0.000 0.962 13 F CB 1.390 40.617 39.000 0.379 0.000 1.363 13 F HN -0.301 nan 8.300 nan 0.000 0.482 14 E N 0.044 120.413 120.200 0.282 0.000 2.369 14 E HA 0.545 4.895 4.350 -0.000 0.000 0.270 14 E C -1.553 175.078 176.600 0.051 0.000 0.909 14 E CA -1.140 55.312 56.400 0.087 0.000 0.775 14 E CB 3.330 33.025 29.700 -0.007 0.000 1.270 14 E HN 0.420 nan 8.360 nan 0.000 0.445 15 V N 2.110 122.000 119.914 -0.041 0.000 3.036 15 V HA 0.287 4.407 4.120 -0.000 0.000 0.308 15 V C -0.395 175.635 176.094 -0.106 0.000 1.070 15 V CA -0.556 61.703 62.300 -0.068 0.000 1.056 15 V CB 0.944 32.708 31.823 -0.098 0.000 1.084 15 V HN 0.507 nan 8.190 nan 0.000 0.471 16 I N 6.572 127.095 120.570 -0.078 0.000 2.416 16 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 16 I C -1.846 174.224 176.117 -0.077 0.000 1.051 16 I CA -1.942 59.298 61.300 -0.100 0.000 1.375 16 I CB 0.855 38.866 38.000 0.018 0.000 1.407 16 I HN 0.607 nan 8.210 nan 0.000 0.516 17 P HA 0.091 nan 4.420 nan 0.000 0.272 17 P C 0.687 177.990 177.300 0.004 0.000 1.240 17 P CA -0.447 62.623 63.100 -0.050 0.000 0.791 17 P CB 0.807 32.474 31.700 -0.055 0.000 0.978 18 M N -0.506 119.092 119.600 -0.004 0.000 2.108 18 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 18 M C 1.209 177.517 176.300 0.014 0.000 1.066 18 M CA 1.993 57.293 55.300 0.001 0.000 1.107 18 M CB -1.303 31.292 32.600 -0.008 0.000 1.356 18 M HN 0.527 nan 8.290 nan 0.000 0.406 19 Q N -1.010 118.805 119.800 0.025 0.000 2.284 19 Q HA 0.701 5.041 4.340 -0.000 0.000 0.269 19 Q C -1.191 174.854 176.000 0.075 0.000 1.026 19 Q CA -0.685 55.137 55.803 0.031 0.000 0.831 19 Q CB 1.804 30.544 28.738 0.003 0.000 1.322 19 Q HN 0.105 nan 8.270 nan 0.000 0.419 20 A N 3.570 126.457 122.820 0.112 0.000 2.520 20 A HA 0.432 4.752 4.320 -0.000 0.000 0.235 20 A C -1.927 175.715 177.584 0.096 0.000 1.065 20 A CA -0.562 51.593 52.037 0.197 0.000 0.764 20 A CB -0.682 18.341 19.000 0.039 0.000 1.002 20 A HN 0.701 nan 8.150 nan 0.000 0.502 30 T N 2.505 116.984 114.554 -0.125 0.000 2.500 30 T HA 0.467 4.817 4.350 -0.000 0.000 0.241 30 T C 0.778 175.429 174.700 -0.083 0.000 1.075 30 T CA 2.725 64.763 62.100 -0.103 0.000 1.323 30 T CB -0.557 68.267 68.868 -0.073 0.000 1.061 30 T HN 2.182 nan 8.240 nan 0.000 0.498 31 R N 2.988 123.435 120.500 -0.088 0.000 1.462 31 R HA -0.089 4.251 4.340 -0.000 0.000 0.050 31 R C 1.226 177.477 176.300 -0.082 0.000 0.868 31 R CA 0.607 56.668 56.100 -0.066 0.000 3.009 31 R CB -1.436 28.831 30.300 -0.056 0.000 0.602 31 R HN 0.516 nan 8.270 nan 0.000 0.637 32 D N 1.328 121.665 120.400 -0.105 0.000 2.269 32 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 32 D C 2.204 178.394 176.300 -0.184 0.000 0.963 32 D CA 2.164 56.091 54.000 -0.121 0.000 0.864 32 D CB -0.014 40.719 40.800 -0.112 0.000 0.936 32 D HN 0.810 nan 8.370 nan 0.000 0.505 33 K N 0.851 121.118 120.400 -0.223 0.000 2.103 33 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 33 K C 2.116 178.615 176.600 -0.168 0.000 1.052 33 K CA 0.546 56.655 56.287 -0.297 0.000 0.945 33 K CB -0.842 31.468 32.500 -0.316 0.000 0.722 33 K HN 0.156 nan 8.250 nan 0.000 0.443 34 I N 1.108 121.622 120.570 -0.093 0.000 2.286 34 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 34 I C 1.778 177.893 176.117 -0.003 0.000 1.104 34 I CA 1.093 62.397 61.300 0.007 0.000 1.397 34 I CB -0.164 37.854 38.000 0.031 0.000 1.072 34 I HN 0.318 nan 8.210 nan 0.000 0.417 35 D N 0.833 121.198 120.400 -0.058 0.000 2.117 35 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 35 D C 2.021 178.251 176.300 -0.117 0.000 0.987 35 D CA 1.170 55.118 54.000 -0.087 0.000 0.829 35 D CB -0.275 40.478 40.800 -0.079 0.000 0.961 35 D HN 0.171 nan 8.370 nan 0.000 0.460 36 L N 0.959 122.104 121.223 -0.131 0.000 2.046 36 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 36 L C 2.199 178.976 176.870 -0.154 0.000 1.077 36 L CA 2.145 56.898 54.840 -0.144 0.000 0.747 36 L CB -1.013 40.871 42.059 -0.291 0.000 0.896 36 L HN 0.045 nan 8.230 nan 0.000 0.432 37 G N -0.976 107.731 108.800 -0.155 0.000 2.440 37 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 37 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 37 G C 1.623 176.375 174.900 -0.247 0.000 1.154 37 G CA 0.969 46.003 45.100 -0.111 0.000 0.767 37 G HN 0.668 nan 8.290 nan 0.000 0.552 38 A N 0.763 123.273 122.820 -0.517 0.000 1.883 38 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 38 A C 2.499 179.922 177.584 -0.268 0.000 1.186 38 A CA 2.078 53.539 52.037 -0.961 0.000 0.624 38 A CB -0.425 18.162 19.000 -0.689 0.000 0.822 38 A HN 0.403 nan 8.150 nan 0.000 0.444 39 M N -0.618 118.905 119.600 -0.129 0.000 2.065 39 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 39 M C 2.221 178.636 176.300 0.192 0.000 1.071 39 M CA 1.667 56.994 55.300 0.046 0.000 1.109 39 M CB -0.696 31.963 32.600 0.097 0.000 1.313 39 M HN 0.380 nan 8.290 nan 0.000 0.408 40 L N -1.009 120.300 121.223 0.144 0.000 2.042 40 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 40 L C 2.540 179.481 176.870 0.120 0.000 1.076 40 L CA 1.413 56.304 54.840 0.085 0.000 0.749 40 L CB -0.835 41.021 42.059 -0.337 0.000 0.893 40 L HN 0.197 nan 8.230 nan 0.000 0.432 41 F N 0.011 119.927 119.950 -0.056 0.000 2.161 41 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 41 F C 1.881 177.621 175.800 -0.100 0.000 1.089 41 F CA 1.527 59.493 58.000 -0.056 0.000 1.282 41 F CB -0.083 38.847 39.000 -0.117 0.000 1.010 41 F HN -0.105 nan 8.300 nan 0.000 0.485 42 F N -0.611 119.361 119.950 0.037 0.000 2.727 42 F HA 0.114 4.641 4.527 -0.000 0.000 0.302 42 F C 0.588 176.416 175.800 0.047 0.000 1.097 42 F CA -0.095 57.901 58.000 -0.007 0.000 1.330 42 F CB -0.240 38.624 39.000 -0.227 0.000 1.084 42 F HN -0.248 nan 8.300 nan 0.000 0.578 43 D N 2.143 122.678 120.400 0.224 0.000 2.347 43 D HA 0.112 4.752 4.640 -0.000 0.000 0.235 43 D C -1.650 174.756 176.300 0.177 0.000 1.149 43 D CA -2.113 52.029 54.000 0.237 0.000 0.850 43 D CB 1.587 42.587 40.800 0.334 0.000 1.061 43 D HN 0.019 nan 8.370 nan 0.000 0.487 44 P HA -0.015 nan 4.420 nan 0.000 0.233 44 P C 0.837 178.201 177.300 0.107 0.000 1.167 44 P CA 0.291 63.458 63.100 0.112 0.000 0.770 44 P CB 0.469 32.218 31.700 0.081 0.000 0.837 45 R N -0.950 119.630 120.500 0.133 0.000 2.323 45 R HA 0.176 4.516 4.340 -0.000 0.000 0.198 45 R C 1.821 178.192 176.300 0.119 0.000 0.988 45 R CA 0.441 56.613 56.100 0.120 0.000 1.041 45 R CB -0.349 30.037 30.300 0.143 0.000 0.926 45 R HN 0.137 nan 8.270 nan 0.000 0.476 46 M N 0.316 120.002 119.600 0.144 0.000 2.558 46 M HA 0.026 4.506 4.480 -0.000 0.000 0.255 46 M C 0.799 177.156 176.300 0.095 0.000 1.113 46 M CA 0.557 55.940 55.300 0.138 0.000 1.097 46 M CB -0.292 32.447 32.600 0.232 0.000 1.426 46 M HN -0.072 nan 8.290 nan 0.000 0.488 47 S N -0.512 115.244 115.700 0.094 0.000 2.578 47 S HA 0.350 4.820 4.470 -0.000 0.000 0.283 47 S C 0.948 175.586 174.600 0.063 0.000 1.195 47 S CA -0.669 57.581 58.200 0.084 0.000 1.050 47 S CB 2.443 65.727 63.200 0.140 0.000 1.012 47 S HN 0.051 nan 8.310 nan 0.000 0.511 48 K N 2.089 122.518 120.400 0.048 0.000 2.074 48 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 48 K C 2.201 178.825 176.600 0.040 0.000 1.048 48 K CA 2.255 58.563 56.287 0.034 0.000 0.926 48 K CB -0.730 31.785 32.500 0.025 0.000 0.713 48 K HN 0.818 nan 8.250 nan 0.000 0.444 49 S N -1.767 113.964 115.700 0.051 0.000 2.489 49 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 49 S C 1.492 176.100 174.600 0.014 0.000 0.995 49 S CA 0.572 58.792 58.200 0.033 0.000 0.934 49 S CB -0.148 63.070 63.200 0.030 0.000 0.771 49 S HN 0.518 nan 8.310 nan 0.000 0.522 50 G N 0.484 109.300 108.800 0.025 0.000 2.143 50 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 50 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 50 G C 0.661 175.547 174.900 -0.024 0.000 0.991 50 G CA 0.698 45.811 45.100 0.020 0.000 0.689 50 G HN 1.436 nan 8.290 nan 0.000 0.522 51 V N -2.652 117.203 119.914 -0.099 0.000 3.455 51 V HA 0.671 4.791 4.120 -0.000 0.000 0.250 51 V C 0.828 176.724 176.094 -0.331 0.000 1.230 51 V CA 0.414 62.556 62.300 -0.264 0.000 1.105 51 V CB 0.005 31.556 31.823 -0.453 0.000 0.850 51 V HN 0.301 nan 8.190 nan 0.000 0.461 52 F N 2.326 122.271 119.950 -0.008 0.000 2.436 52 F HA 0.730 5.257 4.527 -0.000 0.000 0.340 52 F C 0.601 176.377 175.800 -0.040 0.000 1.113 52 F CA -0.106 57.873 58.000 -0.035 0.000 1.022 52 F CB 1.977 40.938 39.000 -0.064 0.000 1.128 52 F HN 0.246 nan 8.300 nan 0.000 0.466 53 S N 0.566 116.356 115.700 0.150 0.000 2.638 53 S HA 0.329 4.799 4.470 -0.000 0.000 0.302 53 S C 0.630 175.135 174.600 -0.158 0.000 1.096 53 S CA -0.936 57.266 58.200 0.002 0.000 0.953 53 S CB 1.131 64.333 63.200 0.004 0.000 1.107 53 S HN 0.788 nan 8.310 nan 0.000 0.503 54 C N 0.820 119.874 119.300 -0.410 0.000 2.398 54 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 54 C C 2.875 177.490 174.990 -0.625 0.000 1.222 54 C CA 1.458 60.089 59.018 -0.645 0.000 1.746 54 C CB -1.776 25.036 27.740 -1.546 0.000 2.039 54 C HN 1.066 nan 8.230 nan 0.000 0.470 55 Q N 2.297 121.599 119.800 -0.830 0.000 2.173 55 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 55 Q C 2.056 178.000 176.000 -0.094 0.000 0.989 55 Q CA 2.600 58.180 55.803 -0.371 0.000 0.872 55 Q CB -0.682 27.667 28.738 -0.648 0.000 0.909 55 Q HN 0.655 nan 8.270 nan 0.000 0.420 56 S N -1.057 114.611 115.700 -0.053 0.000 2.365 56 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 56 S C 1.860 176.468 174.600 0.013 0.000 1.039 56 S CA 1.461 59.708 58.200 0.078 0.000 1.033 56 S CB -0.526 62.844 63.200 0.283 0.000 0.887 56 S HN 0.648 nan 8.310 nan 0.000 0.447 57 C N -0.093 119.121 119.300 -0.143 0.000 2.735 57 C HA 0.229 4.689 4.460 -0.000 0.000 0.271 57 C C 0.884 175.637 174.990 -0.394 0.000 1.281 57 C CA -0.450 58.381 59.018 -0.311 0.000 1.719 57 C CB -0.816 26.615 27.740 -0.515 0.000 2.024 57 C HN 0.548 nan 8.230 nan 0.000 0.566 58 H N 1.176 120.261 119.070 0.025 0.000 2.412 58 H HA 0.204 4.760 4.556 -0.000 0.000 0.239 58 H C -0.091 175.332 175.328 0.159 0.000 1.388 58 H CA -0.259 55.862 56.048 0.121 0.000 1.148 58 H CB -0.441 29.457 29.762 0.227 0.000 1.637 58 H HN 0.332 nan 8.280 nan 0.000 0.542 59 N N 2.191 120.989 118.700 0.163 0.000 2.374 59 N HA -0.079 4.661 4.740 -0.000 0.000 0.269 59 N C 1.567 177.189 175.510 0.187 0.000 1.310 59 N CA 0.184 53.331 53.050 0.161 0.000 0.877 59 N CB 1.014 39.574 38.487 0.122 0.000 1.096 59 N HN 0.262 nan 8.380 nan 0.000 0.484 60 V N 2.308 122.357 119.914 0.226 0.000 3.241 60 V HA 0.075 4.195 4.120 -0.000 0.000 0.269 60 V C 1.624 177.820 176.094 0.171 0.000 1.151 60 V CA 1.703 64.126 62.300 0.206 0.000 1.158 60 V CB -0.588 31.409 31.823 0.289 0.000 0.764 60 V HN 0.572 nan 8.190 nan 0.000 0.508 61 G N -0.496 108.407 108.800 0.171 0.000 2.887 61 G HA2 0.290 4.250 3.960 -0.000 0.000 0.211 61 G HA3 0.290 4.250 3.960 -0.000 0.000 0.211 61 G C 0.775 175.738 174.900 0.104 0.000 1.152 61 G CA -0.126 45.055 45.100 0.135 0.000 0.769 61 G HN 0.486 nan 8.290 nan 0.000 0.541 62 L N 1.471 122.757 121.223 0.105 0.000 3.030 62 L HA 0.324 4.664 4.340 -0.000 0.000 0.252 62 L C 1.335 178.252 176.870 0.077 0.000 1.316 62 L CA -0.164 54.726 54.840 0.084 0.000 0.975 62 L CB 0.455 42.563 42.059 0.082 0.000 1.357 62 L HN 0.251 nan 8.230 nan 0.000 0.534 63 G N 0.163 109.005 108.800 0.070 0.000 2.321 63 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 63 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 63 G C 1.014 175.960 174.900 0.077 0.000 1.018 63 G CA 0.575 45.710 45.100 0.059 0.000 0.855 63 G HN 0.888 nan 8.290 nan 0.000 0.507 64 G N -3.183 105.681 108.800 0.108 0.000 2.203 64 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.263 64 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.263 64 G C 0.438 175.465 174.900 0.211 0.000 1.012 64 G CA 0.884 46.082 45.100 0.163 0.000 0.749 64 G HN 1.620 nan 8.290 nan 0.000 0.512 65 V N -0.474 119.521 119.914 0.135 0.000 3.184 65 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 65 V C 0.906 177.020 176.094 0.034 0.000 1.243 65 V CA 0.219 62.573 62.300 0.090 0.000 1.058 65 V CB 1.840 33.695 31.823 0.054 0.000 1.183 65 V HN 0.291 nan 8.190 nan 0.000 0.471 66 D N -0.570 119.822 120.400 -0.013 0.000 2.433 66 D HA 0.197 4.837 4.640 -0.000 0.000 0.211 66 D C 1.250 177.566 176.300 0.026 0.000 1.114 66 D CA 0.723 54.720 54.000 -0.005 0.000 0.837 66 D CB 0.567 41.334 40.800 -0.054 0.000 0.984 66 D HN 1.120 nan 8.370 nan 0.000 0.505 67 G N 0.600 109.406 108.800 0.010 0.000 2.168 67 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 67 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 67 G C -0.043 174.910 174.900 0.088 0.000 0.997 67 G CA 0.715 45.839 45.100 0.041 0.000 0.708 67 G HN 0.420 nan 8.290 nan 0.000 0.520 68 L N -0.826 120.406 121.223 0.016 0.000 2.322 68 L HA 0.494 4.834 4.340 -0.000 0.000 0.269 68 L C 1.619 178.441 176.870 -0.078 0.000 1.012 68 L CA -1.133 53.741 54.840 0.056 0.000 0.815 68 L CB 0.921 43.011 42.059 0.050 0.000 1.295 68 L HN 0.067 nan 8.230 nan 0.000 0.438 69 E N 0.386 120.576 120.200 -0.016 0.000 2.058 69 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 69 E C 0.256 176.796 176.600 -0.100 0.000 0.997 69 E CA 1.778 58.106 56.400 -0.121 0.000 0.801 69 E CB 0.105 29.818 29.700 0.022 0.000 0.746 69 E HN 0.815 nan 8.360 nan 0.000 0.450 70 T N -2.192 112.340 114.554 -0.036 0.000 2.792 70 T HA 0.508 4.858 4.350 -0.000 0.000 0.303 70 T C -0.599 174.086 174.700 -0.025 0.000 1.310 70 T CA -0.547 61.536 62.100 -0.027 0.000 1.007 70 T CB 2.220 71.073 68.868 -0.024 0.000 1.335 70 T HN 0.153 nan 8.240 nan 0.000 0.504 71 S N -0.251 115.427 115.700 -0.037 0.000 2.661 71 S HA 0.763 5.233 4.470 -0.000 0.000 0.268 71 S C -1.847 172.692 174.600 -0.102 0.000 1.162 71 S CA -1.127 57.015 58.200 -0.096 0.000 0.817 71 S CB 0.942 64.039 63.200 -0.173 0.000 1.141 71 S HN 0.972 nan 8.310 nan 0.000 0.477 72 I N 0.840 121.302 120.570 -0.180 0.000 2.497 72 I HA 0.592 4.762 4.170 -0.000 0.000 0.284 72 I C 0.438 176.383 176.117 -0.287 0.000 1.060 72 I CA -0.640 60.557 61.300 -0.171 0.000 1.071 72 I CB 2.009 39.944 38.000 -0.109 0.000 1.216 72 I HN 1.049 nan 8.210 nan 0.000 0.442 73 G N 4.759 113.352 108.800 -0.345 0.000 4.000 73 G HA2 0.262 4.222 3.960 -0.000 0.000 0.260 73 G HA3 0.262 4.222 3.960 -0.000 0.000 0.260 73 G C -0.074 174.309 174.900 -0.862 0.000 1.047 73 G CA 0.011 44.781 45.100 -0.550 0.000 0.860 73 G HN 0.530 nan 8.290 nan 0.000 0.464 74 H N -0.771 118.051 119.070 -0.415 0.000 2.865 74 H HA 0.341 4.897 4.556 -0.000 0.000 0.362 74 H C 1.068 176.100 175.328 -0.493 0.000 1.114 74 H CA -0.088 55.584 56.048 -0.626 0.000 1.208 74 H CB 1.910 30.738 29.762 -1.557 0.000 1.727 74 H HN 0.059 nan 8.280 nan 0.000 0.534 75 G N 1.447 110.164 108.800 -0.139 0.000 2.442 75 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 75 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 75 G C 1.382 176.292 174.900 0.017 0.000 1.141 75 G CA 0.839 45.916 45.100 -0.037 0.000 0.763 75 G HN 0.787 nan 8.290 nan 0.000 0.554 76 W N 0.810 122.158 121.300 0.080 0.000 2.421 76 W HA 0.170 4.830 4.660 -0.000 0.000 0.270 76 W C 0.961 177.490 176.519 0.017 0.000 1.233 76 W CA -0.285 57.051 57.345 -0.015 0.000 1.226 76 W CB -0.574 28.817 29.460 -0.114 0.000 1.121 76 W HN 0.126 nan 8.180 nan 0.000 0.579 77 Q N 1.756 121.460 119.800 -0.160 0.000 2.310 77 Q HA -0.088 4.252 4.340 -0.000 0.000 0.315 77 Q C 0.966 177.038 176.000 0.120 0.000 1.081 77 Q CA 0.520 56.337 55.803 0.025 0.000 0.981 77 Q CB 0.634 29.309 28.738 -0.106 0.000 1.184 77 Q HN 0.027 nan 8.270 nan 0.000 0.389 78 K N 1.617 122.128 120.400 0.185 0.000 2.417 78 K HA 0.230 4.550 4.320 -0.000 0.000 0.196 78 K C 0.284 176.957 176.600 0.122 0.000 1.023 78 K CA 0.525 56.903 56.287 0.151 0.000 1.122 78 K CB 0.632 33.250 32.500 0.197 0.000 0.850 78 K HN 0.784 nan 8.250 nan 0.000 0.521 79 G N 1.229 110.092 108.800 0.104 0.000 2.368 79 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.302 79 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.302 79 G C -3.227 171.718 174.900 0.075 0.000 1.329 79 G CA -1.214 43.933 45.100 0.079 0.000 0.935 79 G HN -0.236 nan 8.290 nan 0.000 0.590 80 P HA 0.301 nan 4.420 nan 0.000 0.262 80 P C -0.333 176.995 177.300 0.046 0.000 1.199 80 P CA 0.301 63.421 63.100 0.033 0.000 0.763 80 P CB 0.389 32.100 31.700 0.018 0.000 0.790 81 R N 2.451 122.986 120.500 0.058 0.000 2.795 81 R HA 0.325 4.665 4.340 -0.000 0.000 0.275 81 R C -0.115 176.240 176.300 0.092 0.000 0.981 81 R CA -0.920 55.208 56.100 0.047 0.000 0.917 81 R CB 1.455 31.860 30.300 0.174 0.000 1.202 81 R HN 0.409 nan 8.270 nan 0.000 0.469 82 N N 1.270 120.015 118.700 0.076 0.000 2.431 82 N HA 0.055 4.795 4.740 -0.000 0.000 0.265 82 N C -0.753 174.997 175.510 0.400 0.000 1.184 82 N CA 0.095 53.242 53.050 0.161 0.000 0.943 82 N CB 0.944 39.490 38.487 0.099 0.000 1.080 82 N HN 0.568 nan 8.380 nan 0.000 0.477 83 A N 6.003 128.951 122.820 0.213 0.000 2.522 83 A HA 0.203 4.523 4.320 -0.000 0.000 0.256 83 A C -1.975 175.757 177.584 0.248 0.000 1.086 83 A CA -0.897 51.272 52.037 0.220 0.000 0.763 83 A CB -0.053 18.941 19.000 -0.009 0.000 1.024 83 A HN 0.574 nan 8.150 nan 0.000 0.502 84 P HA 0.156 nan 4.420 nan 0.000 0.276 84 P C 0.184 177.615 177.300 0.218 0.000 1.244 84 P CA -0.197 63.009 63.100 0.176 0.000 0.801 84 P CB 0.812 32.528 31.700 0.027 0.000 1.006 85 T N 0.493 115.124 114.554 0.128 0.000 2.930 85 T HA 0.233 4.582 4.350 -0.000 0.000 0.306 85 T C 1.515 176.251 174.700 0.061 0.000 1.045 85 T CA 0.223 62.398 62.100 0.125 0.000 1.134 85 T CB -0.078 68.827 68.868 0.062 0.000 0.961 85 T HN 0.407 nan 8.240 nan 0.000 0.545 86 A N 5.030 127.883 122.820 0.055 0.000 2.072 86 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 86 A C 1.133 178.646 177.584 -0.117 0.000 1.156 86 A CA 0.206 52.194 52.037 -0.082 0.000 0.701 86 A CB -0.414 18.574 19.000 -0.020 0.000 0.816 86 A HN 0.798 nan 8.150 nan 0.000 0.458 87 L N 1.346 122.529 121.223 -0.067 0.000 2.615 87 L HA -0.017 4.323 4.340 -0.000 0.000 0.271 87 L C 0.227 177.046 176.870 -0.085 0.000 1.183 87 L CA -0.048 54.741 54.840 -0.086 0.000 0.933 87 L CB -0.347 41.693 42.059 -0.031 0.000 1.199 87 L HN 0.482 nan 8.230 nan 0.000 0.487 88 N N 1.339 119.952 118.700 -0.145 0.000 2.936 88 N HA -0.253 4.487 4.740 -0.000 0.000 0.236 88 N C 1.231 176.616 175.510 -0.208 0.000 0.930 88 N CA 1.213 54.186 53.050 -0.129 0.000 0.966 88 N CB -0.770 37.797 38.487 0.134 0.000 1.090 88 N HN 0.800 nan 8.380 nan 0.000 0.592 89 A N 0.833 123.527 122.820 -0.210 0.000 2.084 89 A HA -0.115 4.205 4.320 -0.000 0.000 0.221 89 A C 2.308 179.737 177.584 -0.258 0.000 1.161 89 A CA 2.185 54.105 52.037 -0.195 0.000 0.653 89 A CB -0.615 18.275 19.000 -0.184 0.000 0.802 89 A HN 0.594 nan 8.150 nan 0.000 0.457 90 V N -4.014 115.645 119.914 -0.424 0.000 2.594 90 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 90 V C 2.000 177.877 176.094 -0.362 0.000 1.069 90 V CA 1.785 63.813 62.300 -0.453 0.000 1.082 90 V CB -1.319 30.136 31.823 -0.614 0.000 0.680 90 V HN 0.487 nan 8.190 nan 0.000 0.469 91 F N 0.450 120.352 119.950 -0.081 0.000 2.789 91 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 91 F C 1.187 176.944 175.800 -0.072 0.000 1.132 91 F CA -0.390 57.572 58.000 -0.063 0.000 1.404 91 F CB -0.239 38.736 39.000 -0.042 0.000 1.114 91 F HN 0.191 nan 8.300 nan 0.000 0.584 92 N N 0.981 119.694 118.700 0.021 0.000 2.520 92 N HA 0.017 4.757 4.740 -0.000 0.000 0.273 92 N C 1.042 176.500 175.510 -0.086 0.000 1.155 92 N CA 0.075 53.096 53.050 -0.048 0.000 0.967 92 N CB 2.247 40.656 38.487 -0.130 0.000 1.092 92 N HN 0.039 nan 8.380 nan 0.000 0.457 93 V N 1.152 121.017 119.914 -0.082 0.000 2.825 93 V HA 0.263 4.383 4.120 -0.000 0.000 0.246 93 V C 0.550 176.565 176.094 -0.132 0.000 1.068 93 V CA 0.774 63.025 62.300 -0.083 0.000 1.088 93 V CB -0.084 31.714 31.823 -0.042 0.000 0.733 93 V HN 0.637 nan 8.190 nan 0.000 0.468 94 A N 0.575 123.279 122.820 -0.194 0.000 2.280 94 A HA 0.590 4.909 4.320 -0.000 0.000 0.320 94 A C 0.324 177.686 177.584 -0.370 0.000 1.366 94 A CA -0.426 51.454 52.037 -0.261 0.000 0.938 94 A CB 0.658 19.304 19.000 -0.589 0.000 1.157 94 A HN 0.606 nan 8.150 nan 0.000 0.536 95 Q N 1.623 121.078 119.800 -0.575 0.000 2.198 95 Q HA 0.278 4.618 4.340 -0.000 0.000 0.209 95 Q C -1.124 174.320 176.000 -0.927 0.000 0.848 95 Q CA 0.254 55.583 55.803 -0.789 0.000 0.974 95 Q CB 0.408 28.594 28.738 -0.920 0.000 1.115 95 Q HN 0.792 nan 8.270 nan 0.000 0.494 96 F N -2.269 117.669 119.950 -0.020 0.000 2.575 96 F HA 0.287 4.814 4.527 -0.000 0.000 0.330 96 F C 0.550 176.509 175.800 0.264 0.000 1.056 96 F CA -1.223 56.807 58.000 0.050 0.000 0.964 96 F CB 0.901 39.827 39.000 -0.123 0.000 1.258 96 F HN -0.070 nan 8.300 nan 0.000 0.484 97 W N 0.420 122.002 121.300 0.469 0.000 2.443 97 W HA -0.030 4.630 4.660 -0.000 0.000 0.296 97 W C 0.099 176.717 176.519 0.165 0.000 1.202 97 W CA 0.880 58.446 57.345 0.368 0.000 1.312 97 W CB 0.415 30.113 29.460 0.395 0.000 1.120 97 W HN 0.524 nan 8.180 nan 0.000 0.536 98 D N -2.304 118.246 120.400 0.250 0.000 2.725 98 D HA 0.525 5.165 4.640 -0.000 0.000 0.292 98 D C -0.220 175.795 176.300 -0.476 0.000 1.288 98 D CA -0.030 53.739 54.000 -0.386 0.000 0.784 98 D CB 1.089 41.167 40.800 -1.204 0.000 1.308 98 D HN 0.088 nan 8.370 nan 0.000 0.429 99 G N -0.523 107.634 108.800 -1.071 0.000 2.359 99 G HA2 0.268 4.228 3.960 -0.000 0.000 0.293 99 G HA3 0.268 4.228 3.960 -0.000 0.000 0.293 99 G C -1.508 172.663 174.900 -1.215 0.000 1.300 99 G CA -1.130 43.340 45.100 -1.050 0.000 0.888 99 G HN 0.539 nan 8.290 nan 0.000 0.541 100 R N 0.480 120.600 120.500 -0.634 0.000 2.298 100 R HA 0.505 4.845 4.340 -0.000 0.000 0.310 100 R C 1.650 177.738 176.300 -0.355 0.000 1.068 100 R CA 0.255 56.130 56.100 -0.374 0.000 0.957 100 R CB 1.383 31.599 30.300 -0.139 0.000 1.003 100 R HN 0.854 nan 8.270 nan 0.000 0.454 101 A N 6.722 129.360 122.820 -0.303 0.000 1.909 101 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 101 A C -0.569 176.886 177.584 -0.216 0.000 1.223 101 A CA 1.667 53.545 52.037 -0.265 0.000 0.658 101 A CB -1.347 17.553 19.000 -0.165 0.000 0.831 101 A HN 0.603 nan 8.150 nan 0.000 0.462 102 P HA -0.137 nan 4.420 nan 0.000 0.214 102 P C 0.586 177.801 177.300 -0.142 0.000 1.163 102 P CA 1.574 64.602 63.100 -0.120 0.000 0.889 102 P CB -0.190 31.457 31.700 -0.088 0.000 0.790 103 D N -0.537 119.763 120.400 -0.167 0.000 2.106 103 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 103 D C 2.041 178.197 176.300 -0.240 0.000 0.997 103 D CA 1.150 55.038 54.000 -0.186 0.000 0.834 103 D CB -1.093 39.589 40.800 -0.198 0.000 0.956 103 D HN 0.153 nan 8.370 nan 0.000 0.448 104 L N 0.507 121.537 121.223 -0.322 0.000 2.079 104 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 104 L C 2.529 179.295 176.870 -0.174 0.000 1.081 104 L CA 1.182 55.810 54.840 -0.355 0.000 0.752 104 L CB -0.478 41.202 42.059 -0.632 0.000 0.896 104 L HN 0.003 nan 8.230 nan 0.000 0.433 105 A N 0.002 122.731 122.820 -0.153 0.000 1.877 105 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 105 A C 2.469 180.027 177.584 -0.043 0.000 1.186 105 A CA 1.859 53.855 52.037 -0.068 0.000 0.620 105 A CB -0.653 18.306 19.000 -0.068 0.000 0.822 105 A HN 0.406 nan 8.150 nan 0.000 0.443 106 A N -1.423 121.357 122.820 -0.067 0.000 2.016 106 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 106 A C 2.079 179.634 177.584 -0.049 0.000 1.162 106 A CA 1.351 53.358 52.037 -0.049 0.000 0.662 106 A CB -0.415 18.552 19.000 -0.056 0.000 0.812 106 A HN 0.622 nan 8.150 nan 0.000 0.450 107 Q N -0.498 119.244 119.800 -0.096 0.000 2.170 107 Q HA 0.009 4.349 4.340 -0.000 0.000 0.203 107 Q C 1.080 177.093 176.000 0.022 0.000 0.976 107 Q CA 0.955 56.671 55.803 -0.145 0.000 0.858 107 Q CB -0.184 28.290 28.738 -0.439 0.000 0.907 107 Q HN 0.688 nan 8.270 nan 0.000 0.433 119 N N 0.489 119.171 118.700 -0.030 0.000 2.631 119 N HA 0.408 5.148 4.740 -0.000 0.000 0.255 119 N C 1.160 176.656 175.510 -0.024 0.000 1.037 119 N CA 1.669 54.706 53.050 -0.022 0.000 0.919 119 N CB -0.626 37.854 38.487 -0.011 0.000 1.708 119 N HN 1.962 nan 8.380 nan 0.000 0.530 120 N N 2.228 120.917 118.700 -0.018 0.000 2.381 120 N HA 0.329 5.069 4.740 -0.000 0.000 0.288 120 N C 0.735 176.214 175.510 -0.051 0.000 1.346 120 N CA 0.647 53.681 53.050 -0.027 0.000 0.970 120 N CB -1.453 37.027 38.487 -0.012 0.000 1.351 120 N HN 0.953 nan 8.380 nan 0.000 0.488 121 T N -0.207 114.303 114.554 -0.073 0.000 2.855 121 T HA 0.172 4.522 4.350 -0.000 0.000 0.314 121 T C -1.406 173.188 174.700 -0.176 0.000 1.077 121 T CA -0.758 61.270 62.100 -0.120 0.000 1.095 121 T CB 0.825 69.629 68.868 -0.107 0.000 0.987 121 T HN 0.266 nan 8.240 nan 0.000 0.546 122 P HA -0.080 nan 4.420 nan 0.000 0.218 122 P C 1.237 178.414 177.300 -0.205 0.000 1.146 122 P CA 0.970 63.815 63.100 -0.425 0.000 0.813 122 P CB 0.048 31.253 31.700 -0.825 0.000 0.778 123 E N -0.639 119.460 120.200 -0.168 0.000 2.031 123 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 123 E C 2.410 178.947 176.600 -0.105 0.000 0.994 123 E CA 1.884 58.215 56.400 -0.114 0.000 0.800 123 E CB -1.663 27.982 29.700 -0.092 0.000 0.752 123 E HN 0.312 nan 8.360 nan 0.000 0.447 124 N N 0.832 119.472 118.700 -0.101 0.000 2.058 124 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 124 N C 2.005 177.444 175.510 -0.118 0.000 1.037 124 N CA 1.663 54.661 53.050 -0.086 0.000 0.848 124 N CB -0.898 37.550 38.487 -0.065 0.000 1.021 124 N HN 0.041 nan 8.380 nan 0.000 0.422 125 L N 0.329 121.453 121.223 -0.165 0.000 1.990 125 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 125 L C 2.633 179.299 176.870 -0.340 0.000 1.072 125 L CA 1.415 56.072 54.840 -0.305 0.000 0.755 125 L CB -0.553 41.249 42.059 -0.429 0.000 0.889 125 L HN 0.333 nan 8.230 nan 0.000 0.432 126 V N -0.035 119.729 119.914 -0.251 0.000 2.332 126 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 126 V C 2.720 178.714 176.094 -0.167 0.000 1.055 126 V CA 1.825 63.998 62.300 -0.211 0.000 1.038 126 V CB -1.035 30.713 31.823 -0.126 0.000 0.651 126 V HN 0.513 nan 8.190 nan 0.000 0.450 127 A N -0.181 122.566 122.820 -0.123 0.000 1.877 127 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 127 A C 2.417 179.965 177.584 -0.061 0.000 1.186 127 A CA 2.552 54.541 52.037 -0.080 0.000 0.620 127 A CB -1.078 17.886 19.000 -0.061 0.000 0.822 127 A HN 0.491 nan 8.150 nan 0.000 0.443 128 T N -0.203 114.310 114.554 -0.068 0.000 2.622 128 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 128 T C 1.902 176.609 174.700 0.012 0.000 1.047 128 T CA 1.826 63.916 62.100 -0.017 0.000 1.159 128 T CB -0.577 68.277 68.868 -0.022 0.000 0.863 128 T HN 0.142 nan 8.240 nan 0.000 0.422 129 V N 1.387 121.246 119.914 -0.092 0.000 2.295 129 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 129 V C 2.662 178.749 176.094 -0.012 0.000 1.049 129 V CA 1.943 64.168 62.300 -0.125 0.000 1.024 129 V CB -0.750 30.921 31.823 -0.253 0.000 0.648 129 V HN 0.379 nan 8.190 nan 0.000 0.447 130 Q N 1.266 121.010 119.800 -0.093 0.000 2.112 130 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 130 Q C 2.259 178.270 176.000 0.018 0.000 0.987 130 Q CA 2.340 58.105 55.803 -0.064 0.000 0.858 130 Q CB -0.568 28.121 28.738 -0.082 0.000 0.905 130 Q HN 0.794 nan 8.270 nan 0.000 0.420 131 S N -1.298 114.424 115.700 0.036 0.000 2.584 131 S HA -0.020 4.450 4.470 -0.000 0.000 0.240 131 S C 0.565 175.222 174.600 0.095 0.000 0.975 131 S CA 0.304 58.538 58.200 0.056 0.000 0.949 131 S CB -0.210 63.018 63.200 0.047 0.000 0.761 131 S HN 0.318 nan 8.310 nan 0.000 0.536 132 M N 1.210 120.905 119.600 0.159 0.000 2.125 132 M HA 0.378 4.858 4.480 -0.000 0.000 0.321 132 M C -2.311 174.079 176.300 0.151 0.000 0.983 132 M CA -2.310 53.092 55.300 0.169 0.000 0.934 132 M CB 2.112 34.866 32.600 0.257 0.000 1.542 132 M HN -0.144 nan 8.290 nan 0.000 0.424 133 P HA -0.178 nan 4.420 nan 0.000 0.216 133 P C 1.390 178.740 177.300 0.083 0.000 1.154 133 P CA 1.650 64.796 63.100 0.076 0.000 0.865 133 P CB 0.146 31.874 31.700 0.046 0.000 0.789 134 G N -1.834 106.989 108.800 0.038 0.000 2.446 134 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 134 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 134 G C 1.415 176.350 174.900 0.057 0.000 1.168 134 G CA 0.577 45.669 45.100 -0.014 0.000 0.771 134 G HN 0.285 nan 8.290 nan 0.000 0.551 135 Y N -0.000 120.401 120.300 0.169 0.000 2.293 135 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 135 Y C 3.014 179.126 175.900 0.354 0.000 1.137 135 Y CA 0.283 58.562 58.100 0.298 0.000 1.202 135 Y CB 0.161 38.800 38.460 0.299 0.000 0.990 135 Y HN 0.061 nan 8.280 nan 0.000 0.537 136 V N 0.750 120.872 119.914 0.346 0.000 2.295 136 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 136 V C 2.158 178.404 176.094 0.252 0.000 1.049 136 V CA 2.362 64.804 62.300 0.237 0.000 1.024 136 V CB -0.671 31.233 31.823 0.135 0.000 0.648 136 V HN 0.542 nan 8.190 nan 0.000 0.447 137 E N 1.109 121.426 120.200 0.195 0.000 2.208 137 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 137 E C 2.070 178.776 176.600 0.176 0.000 0.988 137 E CA 1.215 57.707 56.400 0.153 0.000 0.828 137 E CB -0.340 29.415 29.700 0.092 0.000 0.763 137 E HN 0.481 nan 8.360 nan 0.000 0.478 138 A N 0.742 123.694 122.820 0.220 0.000 1.930 138 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 138 A C 1.811 179.511 177.584 0.193 0.000 1.175 138 A CA 0.982 53.124 52.037 0.174 0.000 0.627 138 A CB -0.757 18.360 19.000 0.194 0.000 0.815 138 A HN 0.332 nan 8.150 nan 0.000 0.443 139 F N 0.019 120.106 119.950 0.227 0.000 2.259 139 F HA 0.030 4.557 4.527 0.000 0.000 0.298 139 F C 2.686 178.669 175.800 0.305 0.000 1.088 139 F CA 0.710 58.903 58.000 0.321 0.000 1.358 139 F CB -0.291 38.871 39.000 0.271 0.000 1.040 139 F HN 0.261 nan 8.300 nan 0.000 0.505 140 A N 0.287 123.324 122.820 0.363 0.000 1.877 140 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 140 A C 2.241 179.920 177.584 0.159 0.000 1.186 140 A CA 1.809 53.989 52.037 0.238 0.000 0.620 140 A CB -0.586 18.514 19.000 0.167 0.000 0.822 140 A HN 0.319 nan 8.150 nan 0.000 0.443 141 K N -0.330 120.129 120.400 0.099 0.000 2.057 141 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 141 K C 2.259 178.822 176.600 -0.062 0.000 1.049 141 K CA 1.124 57.422 56.287 0.018 0.000 0.931 141 K CB -0.326 32.172 32.500 -0.003 0.000 0.714 141 K HN 0.431 nan 8.250 nan 0.000 0.440 142 A N 0.804 123.549 122.820 -0.125 0.000 1.969 142 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 142 A C 0.598 177.733 177.584 -0.748 0.000 1.169 142 A CA 1.014 52.766 52.037 -0.475 0.000 0.635 142 A CB -0.130 18.489 19.000 -0.635 0.000 0.810 142 A HN 0.237 nan 8.150 nan 0.000 0.445 143 F N -1.393 118.578 119.950 0.034 0.000 2.622 143 F HA 0.355 4.882 4.527 -0.000 0.000 0.338 143 F C -1.869 173.968 175.800 0.061 0.000 1.334 143 F CA -2.100 55.934 58.000 0.055 0.000 1.179 143 F CB 0.897 39.955 39.000 0.097 0.000 1.471 143 F HN -0.018 nan 8.300 nan 0.000 0.576 144 P HA -0.234 nan 4.420 nan 0.000 0.221 144 P C 1.362 178.724 177.300 0.103 0.000 1.160 144 P CA 1.969 65.126 63.100 0.095 0.000 0.933 144 P CB 0.226 31.956 31.700 0.049 0.000 0.793 145 G N -2.732 106.132 108.800 0.106 0.000 4.291 145 G HA2 0.457 4.417 3.960 -0.000 0.000 0.304 145 G HA3 0.457 4.417 3.960 -0.000 0.000 0.304 145 G C -0.041 174.913 174.900 0.090 0.000 1.264 145 G CA 0.010 45.161 45.100 0.086 0.000 1.039 145 G HN 0.491 nan 8.290 nan 0.000 0.578 146 Q N -0.781 119.086 119.800 0.111 0.000 2.274 146 Q HA 0.712 5.052 4.340 -0.000 0.000 0.260 146 Q C 0.926 176.968 176.000 0.069 0.000 0.974 146 Q CA -0.087 55.769 55.803 0.088 0.000 0.876 146 Q CB 1.017 29.813 28.738 0.095 0.000 1.297 146 Q HN 0.513 nan 8.270 nan 0.000 0.446 147 K N -0.230 120.197 120.400 0.046 0.000 2.217 147 K HA 0.276 4.596 4.320 -0.000 0.000 0.202 147 K C 0.989 177.605 176.600 0.026 0.000 1.051 147 K CA 1.821 58.129 56.287 0.035 0.000 0.952 147 K CB -0.370 32.145 32.500 0.025 0.000 0.736 147 K HN 1.348 nan 8.250 nan 0.000 0.453 148 D N 0.889 121.298 120.400 0.016 0.000 2.861 148 D HA 0.304 4.944 4.640 -0.000 0.000 0.357 148 D C -1.445 174.841 176.300 -0.023 0.000 1.250 148 D CA -0.218 53.777 54.000 -0.008 0.000 0.802 148 D CB 0.545 41.333 40.800 -0.020 0.000 1.141 148 D HN 0.211 nan 8.370 nan 0.000 0.489 149 P HA -0.051 nan 4.420 nan 0.000 0.220 149 P C 0.571 177.844 177.300 -0.045 0.000 1.144 149 P CA 0.417 63.531 63.100 0.024 0.000 0.800 149 P CB 0.362 32.200 31.700 0.231 0.000 0.772 150 I N 1.326 121.799 120.570 -0.161 0.000 2.260 150 I HA 0.066 4.236 4.170 -0.000 0.000 0.297 150 I C 0.526 176.491 176.117 -0.253 0.000 1.143 150 I CA -0.083 60.935 61.300 -0.470 0.000 1.271 150 I CB -0.159 37.509 38.000 -0.554 0.000 1.461 150 I HN 0.037 nan 8.210 nan 0.000 0.530 151 S N 4.377 119.988 115.700 -0.147 0.000 2.549 151 S HA 0.346 4.816 4.470 -0.000 0.000 0.280 151 S C 0.489 175.137 174.600 0.081 0.000 1.109 151 S CA -0.794 57.386 58.200 -0.032 0.000 0.905 151 S CB 1.658 64.839 63.200 -0.032 0.000 1.081 151 S HN 0.463 nan 8.310 nan 0.000 0.477 152 F N 2.213 122.155 119.950 -0.013 0.000 2.115 152 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 152 F C 1.714 177.605 175.800 0.151 0.000 1.092 152 F CA 2.316 60.346 58.000 0.051 0.000 1.245 152 F CB -0.399 38.601 39.000 -0.000 0.000 0.995 152 F HN 0.733 nan 8.300 nan 0.000 0.481 153 D N 0.133 120.569 120.400 0.060 0.000 2.104 153 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 153 D C 1.940 178.200 176.300 -0.067 0.000 0.994 153 D CA 1.490 55.473 54.000 -0.028 0.000 0.830 153 D CB -0.565 40.262 40.800 0.044 0.000 0.959 153 D HN 0.402 nan 8.370 nan 0.000 0.452 154 N N 0.328 118.973 118.700 -0.092 0.000 2.188 154 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 154 N C 1.841 177.411 175.510 0.100 0.000 1.018 154 N CA 0.303 53.220 53.050 -0.222 0.000 0.858 154 N CB -0.528 37.473 38.487 -0.810 0.000 0.989 154 N HN 0.185 nan 8.380 nan 0.000 0.426 155 F N 2.070 122.060 119.950 0.067 0.000 2.091 155 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 155 F C 2.347 178.109 175.800 -0.062 0.000 1.103 155 F CA 1.701 59.767 58.000 0.110 0.000 1.228 155 F CB -0.274 38.753 39.000 0.045 0.000 0.984 155 F HN 0.031 nan 8.300 nan 0.000 0.477 156 A N 0.413 123.185 122.820 -0.079 0.000 1.877 156 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 156 A C 2.270 179.831 177.584 -0.038 0.000 1.186 156 A CA 1.730 53.696 52.037 -0.118 0.000 0.620 156 A CB -1.219 17.640 19.000 -0.235 0.000 0.822 156 A HN 0.480 nan 8.150 nan 0.000 0.443 157 L N -0.724 120.509 121.223 0.016 0.000 2.043 157 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 157 L C 3.108 180.017 176.870 0.065 0.000 1.075 157 L CA 1.207 56.096 54.840 0.082 0.000 0.752 157 L CB -0.588 41.593 42.059 0.204 0.000 0.891 157 L HN 0.476 nan 8.230 nan 0.000 0.432 158 A N -0.430 122.427 122.820 0.063 0.000 1.877 158 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 158 A C 2.313 179.861 177.584 -0.058 0.000 1.186 158 A CA 1.733 53.739 52.037 -0.053 0.000 0.620 158 A CB -0.838 18.048 19.000 -0.189 0.000 0.822 158 A HN 0.184 nan 8.150 nan 0.000 0.443 159 V N -0.043 119.818 119.914 -0.088 0.000 2.407 159 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 159 V C 2.583 178.726 176.094 0.082 0.000 1.055 159 V CA 2.426 64.745 62.300 0.031 0.000 1.049 159 V CB -0.736 31.102 31.823 0.026 0.000 0.662 159 V HN 0.624 nan 8.190 nan 0.000 0.455 160 E N 0.439 120.651 120.200 0.020 0.000 2.051 160 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 160 E C 2.241 178.812 176.600 -0.048 0.000 0.991 160 E CA 1.597 57.987 56.400 -0.016 0.000 0.799 160 E CB -0.601 29.089 29.700 -0.017 0.000 0.748 160 E HN 0.529 nan 8.360 nan 0.000 0.449 161 A N 0.101 122.905 122.820 -0.027 0.000 1.873 161 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 161 A C 2.228 179.786 177.584 -0.043 0.000 1.193 161 A CA 1.747 53.756 52.037 -0.045 0.000 0.629 161 A CB -1.086 17.884 19.000 -0.050 0.000 0.826 161 A HN 0.444 nan 8.150 nan 0.000 0.447 162 F N 1.169 121.036 119.950 -0.138 0.000 2.102 162 F HA -0.161 4.366 4.527 0.000 0.000 0.298 162 F C 2.202 177.864 175.800 -0.231 0.000 1.105 162 F CA 2.152 60.053 58.000 -0.165 0.000 1.239 162 F CB -0.495 38.415 39.000 -0.149 0.000 0.991 162 F HN 0.399 nan 8.300 nan 0.000 0.474 163 E N 0.266 120.235 120.200 -0.384 0.000 2.171 163 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 163 E C 2.260 178.569 176.600 -0.485 0.000 0.997 163 E CA 1.042 57.136 56.400 -0.510 0.000 0.810 163 E CB -0.507 29.044 29.700 -0.248 0.000 0.738 163 E HN 0.513 nan 8.360 nan 0.000 0.467 164 A N 0.769 123.372 122.820 -0.362 0.000 2.125 164 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 164 A C 2.195 179.588 177.584 -0.318 0.000 1.156 164 A CA 1.308 53.148 52.037 -0.329 0.000 0.671 164 A CB -0.398 18.473 19.000 -0.215 0.000 0.794 164 A HN 0.118 nan 8.150 nan 0.000 0.459 165 T N -0.007 114.302 114.554 -0.407 0.000 3.014 165 T HA 0.146 4.496 4.350 -0.000 0.000 0.263 165 T C 0.730 175.191 174.700 -0.398 0.000 1.078 165 T CA 0.363 62.238 62.100 -0.374 0.000 1.135 165 T CB -0.259 68.345 68.868 -0.439 0.000 0.895 165 T HN 0.351 nan 8.240 nan 0.000 0.480 166 L N 3.604 124.510 121.223 -0.529 0.000 2.480 166 L HA 0.425 4.765 4.340 -0.000 0.000 0.243 166 L C -0.081 176.635 176.870 -0.257 0.000 1.315 166 L CA -0.302 54.294 54.840 -0.408 0.000 1.231 166 L CB -0.879 40.873 42.059 -0.510 0.000 1.444 166 L HN 0.304 nan 8.230 nan 0.000 0.409 167 I N -1.623 118.848 120.570 -0.165 0.000 2.740 167 I HA 0.587 4.757 4.170 -0.000 0.000 0.303 167 I C 0.210 176.320 176.117 -0.011 0.000 1.044 167 I CA -0.547 60.722 61.300 -0.053 0.000 1.064 167 I CB 2.405 40.426 38.000 0.036 0.000 1.249 167 I HN 0.127 nan 8.210 nan 0.000 0.433 168 T N 1.776 116.347 114.554 0.029 0.000 3.331 168 T HA 0.493 4.843 4.350 -0.000 0.000 0.381 168 T C -2.328 172.389 174.700 0.029 0.000 1.656 168 T CA -1.612 60.499 62.100 0.018 0.000 1.453 168 T CB 0.141 69.014 68.868 0.010 0.000 1.066 168 T HN 0.520 nan 8.240 nan 0.000 0.655 169 P HA 0.205 nan 4.420 nan 0.000 0.275 169 P C 0.406 177.711 177.300 0.009 0.000 1.266 169 P CA -0.143 62.967 63.100 0.017 0.000 0.793 169 P CB 0.514 32.221 31.700 0.011 0.000 1.074 170 N N -1.670 117.032 118.700 0.003 0.000 2.776 170 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 170 N C -0.197 175.323 175.510 0.016 0.000 1.112 170 N CA 0.229 53.282 53.050 0.004 0.000 0.733 170 N CB -0.989 37.500 38.487 0.002 0.000 1.097 170 N HN 0.610 nan 8.380 nan 0.000 0.558 171 S N -0.871 114.844 115.700 0.026 0.000 2.576 171 S HA 0.386 4.856 4.470 -0.000 0.000 0.272 171 S C 1.718 176.356 174.600 0.064 0.000 1.352 171 S CA 0.529 58.752 58.200 0.037 0.000 1.021 171 S CB 1.523 64.751 63.200 0.048 0.000 0.887 171 S HN 0.507 nan 8.310 nan 0.000 0.542 172 K N 0.921 121.360 120.400 0.065 0.000 2.113 172 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 172 K C 1.765 178.477 176.600 0.187 0.000 1.047 172 K CA 1.966 58.310 56.287 0.095 0.000 0.928 172 K CB -1.469 31.068 32.500 0.061 0.000 0.716 172 K HN 0.739 nan 8.250 nan 0.000 0.446 173 F N 2.591 122.552 119.950 0.018 0.000 2.075 173 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 173 F C 1.658 177.567 175.800 0.181 0.000 1.113 173 F CA 2.004 60.056 58.000 0.086 0.000 1.218 173 F CB -0.329 38.652 39.000 -0.032 0.000 0.984 173 F HN 0.338 nan 8.300 nan 0.000 0.472 174 D N 0.086 120.462 120.400 -0.040 0.000 2.123 174 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 174 D C 2.292 178.533 176.300 -0.099 0.000 0.992 174 D CA 1.497 55.400 54.000 -0.162 0.000 0.833 174 D CB -0.572 40.194 40.800 -0.055 0.000 0.954 174 D HN 0.482 nan 8.370 nan 0.000 0.455 175 Q N -0.805 118.995 119.800 0.000 0.000 2.030 175 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 175 Q C 2.153 178.168 176.000 0.024 0.000 0.986 175 Q CA 1.424 57.236 55.803 0.014 0.000 0.843 175 Q CB -0.316 28.455 28.738 0.055 0.000 0.904 175 Q HN 0.429 nan 8.270 nan 0.000 0.420 176 W N 1.265 122.513 121.300 -0.086 0.000 2.358 176 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 176 W C 1.671 178.112 176.519 -0.131 0.000 1.208 176 W CA 1.099 58.403 57.345 -0.068 0.000 1.274 176 W CB -0.282 29.180 29.460 0.004 0.000 1.138 176 W HN 0.050 nan 8.180 nan 0.000 0.515 177 L N 0.315 121.440 121.223 -0.163 0.000 2.127 177 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 177 L C 2.146 178.782 176.870 -0.390 0.000 1.089 177 L CA 1.106 55.699 54.840 -0.412 0.000 0.757 177 L CB -0.513 41.300 42.059 -0.410 0.000 0.899 177 L HN 0.084 nan 8.230 nan 0.000 0.434 178 M N -1.570 117.865 119.600 -0.275 0.000 2.558 178 M HA 0.081 4.561 4.480 -0.000 0.000 0.255 178 M C 1.517 177.678 176.300 -0.233 0.000 1.113 178 M CA 1.104 56.277 55.300 -0.212 0.000 1.097 178 M CB -0.351 32.166 32.600 -0.138 0.000 1.426 178 M HN 0.378 nan 8.290 nan 0.000 0.488 179 G N -0.831 107.775 108.800 -0.324 0.000 2.425 179 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.177 179 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.177 179 G C 0.336 175.098 174.900 -0.230 0.000 0.999 179 G CA -0.149 44.773 45.100 -0.297 0.000 0.723 179 G HN 0.593 nan 8.290 nan 0.000 0.491 180 A N 1.287 124.011 122.820 -0.160 0.000 2.899 180 A HA 0.491 4.811 4.320 -0.000 0.000 0.287 180 A C 1.305 178.924 177.584 0.059 0.000 1.715 180 A CA 0.869 52.888 52.037 -0.029 0.000 1.393 180 A CB -0.280 18.741 19.000 0.036 0.000 1.070 180 A HN 0.168 nan 8.150 nan 0.000 0.587 181 D N 2.384 122.794 120.400 0.017 0.000 2.239 181 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 181 D C 1.779 178.241 176.300 0.270 0.000 0.993 181 D CA 2.077 56.172 54.000 0.157 0.000 0.874 181 D CB 0.045 40.893 40.800 0.081 0.000 0.922 181 D HN 0.617 nan 8.370 nan 0.000 0.464 182 G N -0.704 108.198 108.800 0.171 0.000 3.189 182 G HA2 0.252 4.212 3.960 -0.000 0.000 0.225 182 G HA3 0.252 4.212 3.960 -0.000 0.000 0.225 182 G C 1.422 176.406 174.900 0.141 0.000 1.159 182 G CA 0.490 45.673 45.100 0.138 0.000 0.763 182 G HN 0.294 nan 8.290 nan 0.000 0.549 183 A N 0.279 123.221 122.820 0.204 0.000 2.015 183 A HA 0.369 4.689 4.320 -0.000 0.000 0.219 183 A C 1.311 178.976 177.584 0.135 0.000 1.163 183 A CA 0.689 52.828 52.037 0.170 0.000 0.646 183 A CB -0.123 19.005 19.000 0.213 0.000 0.806 183 A HN 0.399 nan 8.150 nan 0.000 0.448 184 M N -0.524 119.150 119.600 0.123 0.000 2.664 184 M HA 0.379 4.859 4.480 -0.000 0.000 0.314 184 M C 0.248 176.537 176.300 -0.017 0.000 1.200 184 M CA -0.570 54.724 55.300 -0.009 0.000 0.916 184 M CB 2.115 34.594 32.600 -0.202 0.000 1.717 184 M HN 0.246 nan 8.290 nan 0.000 0.470 185 S N 0.606 116.283 115.700 -0.037 0.000 2.681 185 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 185 S C 0.918 175.489 174.600 -0.048 0.000 1.209 185 S CA -0.164 58.022 58.200 -0.025 0.000 0.988 185 S CB 1.332 64.520 63.200 -0.019 0.000 1.006 185 S HN 0.763 nan 8.310 nan 0.000 0.558 186 A N 1.013 123.817 122.820 -0.027 0.000 1.865 186 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 186 A C 1.880 179.434 177.584 -0.050 0.000 1.191 186 A CA 1.873 53.891 52.037 -0.031 0.000 0.623 186 A CB -1.401 17.592 19.000 -0.012 0.000 0.826 186 A HN 0.919 nan 8.150 nan 0.000 0.444 187 D N -0.290 120.087 120.400 -0.038 0.000 2.116 187 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 187 D C 1.927 178.194 176.300 -0.055 0.000 0.998 187 D CA 1.691 55.668 54.000 -0.038 0.000 0.836 187 D CB -0.438 40.346 40.800 -0.026 0.000 0.951 187 D HN 0.668 nan 8.370 nan 0.000 0.449 188 E N 0.560 120.724 120.200 -0.060 0.000 2.160 188 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 188 E C 2.039 178.556 176.600 -0.138 0.000 0.991 188 E CA 0.828 57.193 56.400 -0.058 0.000 0.810 188 E CB 0.013 29.679 29.700 -0.056 0.000 0.742 188 E HN 0.318 nan 8.360 nan 0.000 0.466 189 K N 0.497 120.775 120.400 -0.204 0.000 2.116 189 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 189 K C 2.230 178.690 176.600 -0.235 0.000 1.052 189 K CA 0.813 56.911 56.287 -0.315 0.000 0.952 189 K CB -0.029 32.304 32.500 -0.278 0.000 0.729 189 K HN 0.024 nan 8.250 nan 0.000 0.446 190 A N 1.478 124.213 122.820 -0.141 0.000 1.933 190 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 190 A C 2.405 179.916 177.584 -0.121 0.000 1.175 190 A CA 1.928 53.905 52.037 -0.101 0.000 0.628 190 A CB -1.182 17.782 19.000 -0.058 0.000 0.814 190 A HN 0.418 nan 8.150 nan 0.000 0.444 191 G N -0.413 108.311 108.800 -0.127 0.000 2.422 191 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.218 191 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.218 191 G C 1.447 176.141 174.900 -0.343 0.000 1.140 191 G CA 1.143 46.180 45.100 -0.105 0.000 0.775 191 G HN 0.476 nan 8.290 nan 0.000 0.545 192 L N 0.633 121.464 121.223 -0.653 0.000 2.027 192 L HA 0.139 4.479 4.340 -0.000 0.000 0.206 192 L C 2.587 179.205 176.870 -0.421 0.000 1.074 192 L CA 2.218 56.397 54.840 -1.101 0.000 0.745 192 L CB -0.597 40.883 42.059 -0.965 0.000 0.898 192 L HN 0.153 nan 8.230 nan 0.000 0.433 193 K N -0.443 119.817 120.400 -0.234 0.000 2.002 193 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 193 K C 2.228 178.798 176.600 -0.051 0.000 1.048 193 K CA 2.470 58.704 56.287 -0.089 0.000 0.930 193 K CB -1.046 31.418 32.500 -0.059 0.000 0.714 193 K HN 0.309 nan 8.250 nan 0.000 0.438 194 L N 0.130 121.320 121.223 -0.055 0.000 2.042 194 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 194 L C 2.558 179.434 176.870 0.009 0.000 1.076 194 L CA 2.542 57.370 54.840 -0.020 0.000 0.749 194 L CB -1.736 40.316 42.059 -0.011 0.000 0.893 194 L HN 0.408 nan 8.230 nan 0.000 0.432 195 F N -0.110 119.749 119.950 -0.151 0.000 2.043 195 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 195 F C 2.272 178.051 175.800 -0.035 0.000 1.121 195 F CA 2.407 60.347 58.000 -0.099 0.000 1.199 195 F CB -0.201 38.669 39.000 -0.217 0.000 0.968 195 F HN 0.239 nan 8.300 nan 0.000 0.478 196 I N 0.157 120.794 120.570 0.111 0.000 2.099 196 I HA -0.335 3.835 4.170 -0.000 0.000 0.239 196 I C 2.160 178.252 176.117 -0.041 0.000 1.066 196 I CA 1.756 63.092 61.300 0.060 0.000 1.324 196 I CB -0.768 37.306 38.000 0.122 0.000 1.037 196 I HN 0.120 nan 8.210 nan 0.000 0.401 197 D N 0.597 120.982 120.400 -0.026 0.000 2.133 197 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 197 D C 2.125 178.388 176.300 -0.062 0.000 0.997 197 D CA 1.731 55.709 54.000 -0.036 0.000 0.840 197 D CB -0.519 40.267 40.800 -0.024 0.000 0.947 197 D HN 0.307 nan 8.370 nan 0.000 0.452 198 T N -1.027 113.478 114.554 -0.081 0.000 3.007 198 T HA 0.167 4.517 4.350 -0.000 0.000 0.270 198 T C 1.562 176.184 174.700 -0.131 0.000 1.107 198 T CA 1.195 63.239 62.100 -0.095 0.000 1.118 198 T CB 0.154 68.969 68.868 -0.088 0.000 0.889 198 T HN 0.398 nan 8.240 nan 0.000 0.506 199 G N -0.222 108.477 108.800 -0.169 0.000 2.201 199 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.212 199 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.212 199 G C 1.256 175.999 174.900 -0.261 0.000 0.994 199 G CA -0.021 44.972 45.100 -0.178 0.000 0.644 199 G HN 0.557 nan 8.290 nan 0.000 0.508 200 C N 1.492 120.534 119.300 -0.429 0.000 2.413 200 C HA 0.224 4.684 4.460 -0.000 0.000 0.277 200 C C 3.331 178.039 174.990 -0.469 0.000 1.228 200 C CA 1.772 60.423 59.018 -0.612 0.000 1.731 200 C CB -1.450 25.364 27.740 -1.543 0.000 2.042 200 C HN 1.229 nan 8.230 nan 0.000 0.468 201 A N 0.955 123.484 122.820 -0.484 0.000 2.139 201 A HA 0.083 4.403 4.320 -0.000 0.000 0.221 201 A C 2.327 179.903 177.584 -0.012 0.000 1.159 201 A CA 1.974 54.031 52.037 0.033 0.000 0.662 201 A CB -0.764 18.335 19.000 0.165 0.000 0.796 201 A HN 0.725 nan 8.150 nan 0.000 0.463 202 A N -1.659 121.098 122.820 -0.105 0.000 2.019 202 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 202 A C 2.044 179.578 177.584 -0.084 0.000 1.164 202 A CA 1.781 53.767 52.037 -0.086 0.000 0.644 202 A CB -0.695 18.241 19.000 -0.107 0.000 0.805 202 A HN 0.647 nan 8.150 nan 0.000 0.449 203 C N -2.567 116.625 119.300 -0.181 0.000 2.937 203 C HA 0.264 4.724 4.460 -0.000 0.000 0.426 203 C C 0.727 175.569 174.990 -0.246 0.000 1.321 203 C CA -0.502 58.341 59.018 -0.292 0.000 2.082 203 C CB -0.590 26.674 27.740 -0.793 0.000 2.834 203 C HN 0.581 nan 8.230 nan 0.000 0.593 204 H N 3.168 122.298 119.070 0.100 0.000 2.565 204 H HA 0.306 4.862 4.556 -0.000 0.000 0.231 204 H C -0.502 175.081 175.328 0.426 0.000 1.692 204 H CA 0.237 56.437 56.048 0.255 0.000 1.269 204 H CB -0.179 29.801 29.762 0.363 0.000 1.615 204 H HN 0.691 nan 8.280 nan 0.000 0.554 205 N N -0.383 118.537 118.700 0.366 0.000 3.283 205 N HA 0.584 5.324 4.740 -0.000 0.000 0.338 205 N C 0.404 176.097 175.510 0.305 0.000 1.517 205 N CA -0.198 53.085 53.050 0.388 0.000 0.733 205 N CB 1.166 39.702 38.487 0.082 0.000 1.797 205 N HN 0.383 nan 8.380 nan 0.000 0.637 206 G N -0.794 108.148 108.800 0.237 0.000 2.660 206 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.247 206 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.247 206 G C 0.229 175.273 174.900 0.240 0.000 1.328 206 G CA -0.182 45.021 45.100 0.171 0.000 0.884 206 G HN 0.989 nan 8.290 nan 0.000 0.531 207 I N -0.050 120.588 120.570 0.114 0.000 2.454 207 I HA -0.066 4.104 4.170 -0.000 0.000 0.254 207 I C 1.631 177.810 176.117 0.104 0.000 1.156 207 I CA 1.684 63.018 61.300 0.056 0.000 1.433 207 I CB -0.079 37.826 38.000 -0.159 0.000 1.082 207 I HN 0.419 nan 8.210 nan 0.000 0.432 208 N N 1.086 119.866 118.700 0.134 0.000 2.235 208 N HA 0.133 4.873 4.740 -0.000 0.000 0.209 208 N C 0.120 175.709 175.510 0.132 0.000 1.122 208 N CA -0.061 53.064 53.050 0.125 0.000 0.845 208 N CB 0.359 38.917 38.487 0.118 0.000 1.004 208 N HN 0.153 nan 8.380 nan 0.000 0.499 209 I N -0.059 120.650 120.570 0.231 0.000 6.833 209 I HA -0.244 3.926 4.170 -0.000 0.000 0.126 209 I C 0.779 177.076 176.117 0.301 0.000 1.810 209 I CA 1.050 62.523 61.300 0.289 0.000 2.119 209 I CB -1.834 36.154 38.000 -0.021 0.000 3.512 209 I HN 0.327 nan 8.210 nan 0.000 0.194 210 G N -0.411 108.549 108.800 0.267 0.000 2.347 210 G HA2 0.600 4.560 3.960 -0.000 0.000 0.341 210 G HA3 0.600 4.560 3.960 -0.000 0.000 0.341 210 G C 0.418 175.370 174.900 0.087 0.000 1.287 210 G CA -0.060 45.174 45.100 0.224 0.000 0.984 210 G HN 1.677 nan 8.290 nan 0.000 0.526 211 G N -1.035 107.765 108.800 -0.001 0.000 2.160 211 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 211 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 211 G C 0.634 175.455 174.900 -0.131 0.000 1.022 211 G CA 1.212 46.250 45.100 -0.104 0.000 0.741 211 G HN 1.240 nan 8.290 nan 0.000 0.508 212 N N -0.340 118.288 118.700 -0.120 0.000 2.503 212 N HA 0.260 5.000 4.740 -0.000 0.000 0.210 212 N C 1.139 176.537 175.510 -0.186 0.000 1.077 212 N CA 1.100 54.085 53.050 -0.108 0.000 0.855 212 N CB 0.785 39.261 38.487 -0.019 0.000 1.323 212 N HN 0.807 nan 8.380 nan 0.000 0.452 213 G N -0.516 108.153 108.800 -0.218 0.000 2.680 213 G HA2 0.617 4.577 3.960 -0.000 0.000 0.290 213 G HA3 0.617 4.577 3.960 -0.000 0.000 0.290 213 G C -1.863 172.726 174.900 -0.519 0.000 1.355 213 G CA -0.376 44.526 45.100 -0.331 0.000 0.903 213 G HN -0.057 nan 8.290 nan 0.000 0.474 214 Y N -0.991 119.085 120.300 -0.373 0.000 2.528 214 Y HA 0.726 5.276 4.550 -0.000 0.000 0.335 214 Y C -0.692 174.815 175.900 -0.654 0.000 1.093 214 Y CA -0.647 57.300 58.100 -0.254 0.000 1.134 214 Y CB 2.108 40.483 38.460 -0.141 0.000 1.253 214 Y HN 0.472 nan 8.280 nan 0.000 0.478 215 Y N 0.582 121.079 120.300 0.328 0.000 2.534 215 Y HA 0.340 4.890 4.550 -0.000 0.000 0.345 215 Y C -2.340 173.709 175.900 0.247 0.000 1.031 215 Y CA -2.941 55.342 58.100 0.306 0.000 1.022 215 Y CB 2.061 40.780 38.460 0.431 0.000 1.292 215 Y HN 0.336 nan 8.280 nan 0.000 0.459 216 P HA 0.096 nan 4.420 nan 0.000 0.249 216 P C -1.103 175.840 177.300 -0.595 0.000 1.686 216 P CA 0.756 63.727 63.100 -0.214 0.000 0.873 216 P CB -0.768 30.727 31.700 -0.341 0.000 1.828 217 F N -0.364 119.765 119.950 0.299 0.000 2.599 217 F HA 0.743 5.270 4.527 -0.000 0.000 0.311 217 F C 0.607 176.444 175.800 0.061 0.000 1.076 217 F CA -0.713 57.385 58.000 0.163 0.000 0.937 217 F CB 2.308 41.383 39.000 0.124 0.000 1.282 217 F HN -0.071 nan 8.300 nan 0.000 0.460 218 G N 0.402 109.225 108.800 0.038 0.000 2.742 218 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 218 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 218 G C -2.197 172.579 174.900 -0.206 0.000 1.436 218 G CA -0.745 44.126 45.100 -0.382 0.000 0.928 218 G HN 0.496 nan 8.290 nan 0.000 0.520 219 V N 0.946 120.714 119.914 -0.244 0.000 2.546 219 V HA 0.623 4.743 4.120 -0.000 0.000 0.284 219 V C 0.588 176.637 176.094 -0.075 0.000 1.050 219 V CA -0.338 61.782 62.300 -0.301 0.000 0.981 219 V CB 1.048 32.327 31.823 -0.905 0.000 0.990 219 V HN 1.013 nan 8.190 nan 0.000 0.474 220 V N 1.744 121.665 119.914 0.011 0.000 2.962 220 V HA 0.681 4.801 4.120 -0.000 0.000 0.313 220 V C -0.513 175.688 176.094 0.179 0.000 1.099 220 V CA -0.909 61.444 62.300 0.089 0.000 0.971 220 V CB 1.958 33.803 31.823 0.038 0.000 1.028 220 V HN 0.878 nan 8.190 nan 0.000 0.430 221 E N 2.085 122.374 120.200 0.147 0.000 2.249 221 E HA 0.392 4.742 4.350 -0.000 0.000 0.280 221 E C -0.617 175.903 176.600 -0.134 0.000 1.016 221 E CA -0.753 55.590 56.400 -0.094 0.000 0.830 221 E CB 1.179 30.848 29.700 -0.052 0.000 1.081 221 E HN 0.726 nan 8.360 nan 0.000 0.395 222 K N 4.559 124.828 120.400 -0.218 0.000 2.218 222 K HA 0.289 4.609 4.320 -0.000 0.000 0.276 222 K C -2.001 174.525 176.600 -0.123 0.000 1.022 222 K CA -1.486 54.723 56.287 -0.130 0.000 0.946 222 K CB 0.448 32.877 32.500 -0.118 0.000 1.000 222 K HN 0.461 nan 8.250 nan 0.000 0.468 235 R N -0.495 119.956 120.500 -0.082 0.000 2.236 235 R HA 0.547 4.887 4.340 -0.000 0.000 0.208 235 R C 0.407 176.306 176.300 -0.669 0.000 1.036 235 R CA 1.194 57.051 56.100 -0.405 0.000 1.001 235 R CB -0.585 29.365 30.300 -0.584 0.000 0.896 235 R HN 0.502 nan 8.270 nan 0.000 0.464 236 F N -1.555 118.409 119.950 0.022 0.000 2.561 236 F HA 0.772 5.299 4.527 -0.000 0.000 0.321 236 F C 0.509 176.289 175.800 -0.033 0.000 1.065 236 F CA -1.388 56.606 58.000 -0.010 0.000 0.934 236 F CB 2.366 41.362 39.000 -0.007 0.000 1.215 236 F HN 0.190 nan 8.300 nan 0.000 0.471 237 A N 0.637 123.528 122.820 0.119 0.000 2.530 237 A HA 0.914 5.234 4.320 -0.000 0.000 0.288 237 A C -1.761 175.814 177.584 -0.014 0.000 1.172 237 A CA -0.826 51.234 52.037 0.038 0.000 0.733 237 A CB 1.536 20.549 19.000 0.021 0.000 1.320 237 A HN 0.498 nan 8.150 nan 0.000 0.419 238 V N 1.256 121.158 119.914 -0.020 0.000 2.495 238 V HA 0.703 4.823 4.120 -0.000 0.000 0.298 238 V C -0.113 176.018 176.094 0.062 0.000 1.031 238 V CA -0.042 62.247 62.300 -0.020 0.000 0.871 238 V CB 1.410 33.205 31.823 -0.046 0.000 0.988 238 V HN 1.142 nan 8.190 nan 0.000 0.432 239 T N 1.491 116.102 114.554 0.095 0.000 2.906 239 T HA 0.830 5.180 4.350 -0.000 0.000 0.295 239 T C -0.077 174.720 174.700 0.162 0.000 1.061 239 T CA -0.482 61.691 62.100 0.121 0.000 1.000 239 T CB 1.868 70.769 68.868 0.054 0.000 1.103 239 T HN 0.973 nan 8.240 nan 0.000 0.486 240 A N 2.239 125.139 122.820 0.133 0.000 2.448 240 A HA 0.543 4.863 4.320 -0.000 0.000 0.239 240 A C 1.076 178.644 177.584 -0.026 0.000 1.080 240 A CA -0.246 51.765 52.037 -0.043 0.000 0.779 240 A CB -0.638 18.319 19.000 -0.073 0.000 1.026 240 A HN 1.184 nan 8.150 nan 0.000 0.499 241 T N -0.767 113.760 114.554 -0.046 0.000 2.802 241 T HA 0.419 4.769 4.350 -0.000 0.000 0.305 241 T C 1.430 176.138 174.700 0.014 0.000 1.053 241 T CA -0.033 62.105 62.100 0.063 0.000 1.058 241 T CB 0.732 69.727 68.868 0.212 0.000 0.988 241 T HN 1.278 nan 8.240 nan 0.000 0.539 242 A N 0.327 123.145 122.820 -0.003 0.000 2.024 242 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 242 A C 0.881 178.461 177.584 -0.006 0.000 1.164 242 A CA 1.554 53.578 52.037 -0.023 0.000 0.643 242 A CB -0.701 18.262 19.000 -0.061 0.000 0.806 242 A HN 0.935 nan 8.150 nan 0.000 0.451 243 D N -2.972 117.440 120.400 0.021 0.000 2.934 243 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 243 D C 0.073 176.395 176.300 0.036 0.000 1.204 243 D CA -0.574 53.443 54.000 0.028 0.000 0.873 243 D CB 1.138 41.964 40.800 0.042 0.000 1.645 243 D HN -0.030 nan 8.370 nan 0.000 0.502 244 D N 1.582 121.981 120.400 -0.001 0.000 2.265 244 D HA -0.183 4.457 4.640 -0.000 0.000 0.208 244 D C 1.042 177.336 176.300 -0.010 0.000 0.977 244 D CA 0.793 54.776 54.000 -0.028 0.000 0.871 244 D CB 0.540 41.322 40.800 -0.030 0.000 0.925 244 D HN 0.482 nan 8.370 nan 0.000 0.485 245 E N -0.992 119.215 120.200 0.012 0.000 2.274 245 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 245 E C -0.092 176.501 176.600 -0.012 0.000 0.996 245 E CA 0.177 56.573 56.400 -0.006 0.000 0.840 245 E CB -0.133 29.568 29.700 0.001 0.000 0.772 245 E HN 0.272 nan 8.360 nan 0.000 0.491 246 Y N 0.501 120.768 120.300 -0.056 0.000 2.316 246 Y HA 0.352 4.902 4.550 -0.000 0.000 0.331 246 Y C -0.347 175.534 175.900 -0.032 0.000 1.083 246 Y CA -0.677 57.386 58.100 -0.061 0.000 1.206 246 Y CB 0.709 39.151 38.460 -0.030 0.000 1.195 246 Y HN -0.133 nan 8.280 nan 0.000 0.497 247 V N 2.726 122.434 119.914 -0.342 0.000 3.040 247 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 247 V C -1.409 174.632 176.094 -0.088 0.000 1.115 247 V CA -1.332 60.940 62.300 -0.047 0.000 0.998 247 V CB 2.054 33.859 31.823 -0.030 0.000 1.042 247 V HN 0.581 nan 8.190 nan 0.000 0.433 248 F N 1.238 121.358 119.950 0.283 0.000 2.508 248 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 248 F C 0.445 176.566 175.800 0.535 0.000 1.090 248 F CA -0.658 57.607 58.000 0.442 0.000 0.945 248 F CB 1.866 41.099 39.000 0.388 0.000 1.156 248 F HN 0.650 nan 8.300 nan 0.000 0.463 249 R N 2.350 123.270 120.500 0.701 0.000 2.389 249 R HA 0.548 4.888 4.340 -0.000 0.000 0.295 249 R C -0.773 175.710 176.300 0.304 0.000 1.075 249 R CA -0.330 55.910 56.100 0.235 0.000 1.005 249 R CB 0.947 31.186 30.300 -0.101 0.000 0.987 249 R HN 0.771 nan 8.270 nan 0.000 0.452 250 A N 4.342 127.290 122.820 0.213 0.000 2.671 250 A HA 0.287 4.607 4.320 -0.000 0.000 0.306 250 A C 0.639 178.295 177.584 0.121 0.000 1.473 250 A CA -0.050 52.081 52.037 0.157 0.000 1.155 250 A CB -0.141 18.755 19.000 -0.172 0.000 1.123 250 A HN 0.883 nan 8.150 nan 0.000 0.545 251 G N 3.130 112.042 108.800 0.187 0.000 2.559 251 G HA2 0.385 4.345 3.960 -0.000 0.000 0.235 251 G HA3 0.385 4.345 3.960 -0.000 0.000 0.235 251 G C -2.246 172.744 174.900 0.151 0.000 1.266 251 G CA -0.830 44.286 45.100 0.027 0.000 0.847 251 G HN 0.550 nan 8.290 nan 0.000 0.583 252 P HA 0.080 nan 4.420 nan 0.000 0.271 252 P C 0.629 177.938 177.300 0.015 0.000 1.220 252 P CA -0.068 63.068 63.100 0.061 0.000 0.768 252 P CB 1.111 32.820 31.700 0.016 0.000 0.848 253 L N 1.804 123.015 121.223 -0.020 0.000 2.592 253 L HA 0.158 4.498 4.340 -0.000 0.000 0.227 253 L C 1.520 178.279 176.870 -0.186 0.000 1.127 253 L CA -0.007 54.744 54.840 -0.148 0.000 0.884 253 L CB -0.383 41.521 42.059 -0.259 0.000 1.065 253 L HN 0.315 nan 8.230 nan 0.000 0.457 254 R N 1.686 122.114 120.500 -0.120 0.000 2.570 254 R HA -0.007 4.333 4.340 -0.000 0.000 0.277 254 R C 0.462 176.710 176.300 -0.086 0.000 1.039 254 R CA 0.046 56.078 56.100 -0.115 0.000 1.065 254 R CB 0.181 30.459 30.300 -0.037 0.000 0.964 254 R HN 0.252 nan 8.270 nan 0.000 0.428 255 N N 1.153 119.794 118.700 -0.098 0.000 2.778 255 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 255 N C 0.866 176.352 175.510 -0.041 0.000 1.069 255 N CA 1.099 54.114 53.050 -0.058 0.000 0.831 255 N CB -0.997 37.478 38.487 -0.019 0.000 1.142 255 N HN 0.697 nan 8.380 nan 0.000 0.573 256 I N 0.627 121.149 120.570 -0.081 0.000 2.315 256 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 256 I C 2.126 178.269 176.117 0.044 0.000 1.125 256 I CA 1.878 63.160 61.300 -0.030 0.000 1.392 256 I CB -0.085 37.805 38.000 -0.183 0.000 1.065 256 I HN 0.311 nan 8.210 nan 0.000 0.424 257 A N 0.459 123.256 122.820 -0.038 0.000 2.076 257 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 257 A C 2.003 179.627 177.584 0.067 0.000 1.160 257 A CA 1.434 53.474 52.037 0.006 0.000 0.653 257 A CB -0.609 18.361 19.000 -0.050 0.000 0.801 257 A HN 0.601 nan 8.150 nan 0.000 0.455 258 L N -1.027 120.228 121.223 0.053 0.000 2.664 258 L HA 0.093 4.433 4.340 -0.000 0.000 0.233 258 L C 1.331 178.228 176.870 0.045 0.000 1.113 258 L CA 0.832 55.702 54.840 0.050 0.000 0.896 258 L CB 0.056 42.136 42.059 0.034 0.000 1.163 258 L HN 0.401 nan 8.230 nan 0.000 0.497 259 T N -2.208 112.387 114.554 0.068 0.000 3.258 259 T HA 0.559 4.909 4.350 -0.000 0.000 0.259 259 T C 0.538 175.105 174.700 -0.223 0.000 0.963 259 T CA -0.325 61.777 62.100 0.004 0.000 0.919 259 T CB 0.163 69.066 68.868 0.058 0.000 1.110 259 T HN 0.121 nan 8.240 nan 0.000 0.550 260 A N 3.112 125.690 122.820 -0.403 0.000 2.425 260 A HA 0.625 4.945 4.320 -0.000 0.000 0.242 260 A C -1.777 175.344 177.584 -0.773 0.000 1.077 260 A CA -1.383 50.043 52.037 -1.017 0.000 0.781 260 A CB 0.113 18.778 19.000 -0.558 0.000 1.020 260 A HN 0.450 nan 8.150 nan 0.000 0.494 261 P HA 0.326 nan 4.420 nan 0.000 0.279 261 P C -1.139 175.421 177.300 -1.235 0.000 1.282 261 P CA 0.095 62.272 63.100 -1.540 0.000 0.788 261 P CB 0.379 30.881 31.700 -1.996 0.000 1.139 262 Y N -2.116 117.869 120.300 -0.525 0.000 2.587 262 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 262 Y C 0.368 176.020 175.900 -0.413 0.000 1.065 262 Y CA -0.425 57.371 58.100 -0.506 0.000 1.126 262 Y CB 0.855 38.861 38.460 -0.756 0.000 1.279 262 Y HN 0.304 nan 8.280 nan 0.000 0.489 263 F N -0.207 119.856 119.950 0.187 0.000 2.183 263 F HA -0.297 4.230 4.527 -0.000 0.000 0.318 263 F C 1.595 177.291 175.800 -0.174 0.000 1.285 263 F CA 0.356 58.418 58.000 0.103 0.000 0.912 263 F CB -0.155 38.795 39.000 -0.083 0.000 4.135 263 F HN 0.892 nan 8.300 nan 0.000 0.137 264 H N 0.203 118.964 119.070 -0.515 0.000 2.460 264 H HA -0.151 4.405 4.556 -0.000 0.000 0.297 264 H C 1.739 176.789 175.328 -0.463 0.000 1.103 264 H CA 1.977 57.304 56.048 -1.202 0.000 1.292 264 H CB -0.657 28.357 29.762 -1.246 0.000 1.376 264 H HN 0.562 nan 8.280 nan 0.000 0.531 265 S N -0.412 114.707 115.700 -0.968 0.000 2.501 265 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 265 S C 1.823 176.244 174.600 -0.298 0.000 0.997 265 S CA 0.478 58.339 58.200 -0.564 0.000 0.919 265 S CB -0.396 62.484 63.200 -0.533 0.000 0.778 265 S HN 0.835 nan 8.310 nan 0.000 0.523 266 G N 1.808 110.434 108.800 -0.291 0.000 2.249 266 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 266 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 266 G C 0.542 175.208 174.900 -0.391 0.000 1.036 266 G CA 0.674 45.563 45.100 -0.351 0.000 0.824 266 G HN 0.570 nan 8.290 nan 0.000 0.504 267 K N -0.888 119.351 120.400 -0.269 0.000 2.356 267 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 267 K C 1.314 177.791 176.600 -0.205 0.000 1.037 267 K CA 0.841 57.063 56.287 -0.107 0.000 1.014 267 K CB 0.700 33.283 32.500 0.138 0.000 0.815 267 K HN 0.727 nan 8.250 nan 0.000 0.507 268 V N -1.481 118.173 119.914 -0.432 0.000 2.383 268 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 268 V C -0.061 175.906 176.094 -0.212 0.000 1.036 268 V CA -0.752 61.374 62.300 -0.289 0.000 0.889 268 V CB 0.690 32.363 31.823 -0.251 0.000 0.985 268 V HN 0.213 nan 8.190 nan 0.000 0.459 269 W N 1.491 122.773 121.300 -0.031 0.000 2.762 269 W HA 0.300 4.960 4.660 -0.000 0.000 0.265 269 W C 0.919 177.478 176.519 0.066 0.000 1.263 269 W CA 0.428 57.735 57.345 -0.064 0.000 1.411 269 W CB 0.260 29.696 29.460 -0.039 0.000 1.065 269 W HN 0.712 nan 8.180 nan 0.000 0.609 270 D N 0.663 121.261 120.400 0.330 0.000 2.277 270 D HA 0.039 4.679 4.640 -0.000 0.000 0.249 270 D C 1.054 177.494 176.300 0.233 0.000 1.134 270 D CA -0.102 54.057 54.000 0.265 0.000 0.863 270 D CB 1.444 42.352 40.800 0.181 0.000 1.143 270 D HN -0.103 nan 8.370 nan 0.000 0.458 271 L N 5.216 126.545 121.223 0.177 0.000 2.017 271 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 271 L C 2.162 178.931 176.870 -0.169 0.000 1.073 271 L CA 1.618 56.326 54.840 -0.220 0.000 0.745 271 L CB -0.539 41.382 42.059 -0.230 0.000 0.894 271 L HN 0.500 nan 8.230 nan 0.000 0.432 272 R N 0.120 120.590 120.500 -0.049 0.000 2.103 272 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 272 R C 2.222 178.527 176.300 0.009 0.000 1.142 272 R CA 2.165 58.252 56.100 -0.022 0.000 0.960 272 R CB -0.471 29.836 30.300 0.011 0.000 0.858 272 R HN 0.704 nan 8.270 nan 0.000 0.439 273 E N -0.517 119.713 120.200 0.049 0.000 2.107 273 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 273 E C 1.808 178.474 176.600 0.109 0.000 0.982 273 E CA 0.978 57.438 56.400 0.099 0.000 0.809 273 E CB -0.082 29.709 29.700 0.152 0.000 0.756 273 E HN 0.410 nan 8.360 nan 0.000 0.459 274 A N 0.640 123.479 122.820 0.031 0.000 1.883 274 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 274 A C 2.406 180.047 177.584 0.095 0.000 1.186 274 A CA 1.574 53.624 52.037 0.021 0.000 0.624 274 A CB -0.792 17.904 19.000 -0.507 0.000 0.822 274 A HN 0.230 nan 8.150 nan 0.000 0.444 275 V N -0.456 119.437 119.914 -0.035 0.000 2.343 275 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 275 V C 2.833 178.961 176.094 0.057 0.000 1.051 275 V CA 2.363 64.663 62.300 0.000 0.000 1.036 275 V CB -0.784 31.020 31.823 -0.032 0.000 0.654 275 V HN 0.681 nan 8.190 nan 0.000 0.451 276 S N 0.128 115.866 115.700 0.062 0.000 2.348 276 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 276 S C 2.128 176.781 174.600 0.088 0.000 1.033 276 S CA 1.936 60.178 58.200 0.070 0.000 1.010 276 S CB -0.361 62.883 63.200 0.073 0.000 0.891 276 S HN 0.568 nan 8.310 nan 0.000 0.442 277 V N -0.116 119.879 119.914 0.135 0.000 2.720 277 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 277 V C 2.087 178.220 176.094 0.064 0.000 1.082 277 V CA 2.247 64.615 62.300 0.114 0.000 1.101 277 V CB -0.685 31.222 31.823 0.141 0.000 0.693 277 V HN 0.602 nan 8.190 nan 0.000 0.479 278 M N 0.327 119.991 119.600 0.107 0.000 2.357 278 M HA 0.356 4.836 4.480 -0.000 0.000 0.266 278 M C 2.182 178.490 176.300 0.014 0.000 1.095 278 M CA 1.571 56.910 55.300 0.066 0.000 1.156 278 M CB -0.252 32.439 32.600 0.151 0.000 1.365 278 M HN 0.395 nan 8.290 nan 0.000 0.447 279 A N 0.666 123.500 122.820 0.025 0.000 1.858 279 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 279 A C 0.940 178.518 177.584 -0.011 0.000 1.190 279 A CA 1.458 53.495 52.037 0.000 0.000 0.617 279 A CB -0.786 18.223 19.000 0.014 0.000 0.827 279 A HN 0.596 nan 8.150 nan 0.000 0.443 280 N N 0.963 119.666 118.700 0.004 0.000 3.245 280 N HA 0.212 4.952 4.740 -0.000 0.000 0.296 280 N C -0.331 175.174 175.510 -0.009 0.000 1.254 280 N CA 0.782 53.833 53.050 0.001 0.000 1.190 280 N CB 0.143 38.640 38.487 0.016 0.000 1.460 280 N HN 0.561 nan 8.380 nan 0.000 0.538 281 S N -2.026 113.654 115.700 -0.033 0.000 2.643 281 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 281 S C 0.832 175.386 174.600 -0.077 0.000 1.166 281 S CA -0.395 57.776 58.200 -0.048 0.000 0.815 281 S CB 0.777 63.938 63.200 -0.065 0.000 1.139 281 S HN 0.225 nan 8.310 nan 0.000 0.472 282 Q N 0.035 119.786 119.800 -0.082 0.000 2.515 282 Q HA 0.218 4.558 4.340 -0.000 0.000 0.215 282 Q C 1.606 177.477 176.000 -0.214 0.000 0.983 282 Q CA 1.857 57.603 55.803 -0.095 0.000 0.905 282 Q CB -1.068 27.655 28.738 -0.024 0.000 0.961 282 Q HN 0.685 nan 8.270 nan 0.000 0.503 283 L N -2.100 118.960 121.223 -0.271 0.000 2.316 283 L HA 0.292 4.632 4.340 -0.000 0.000 0.207 283 L C 2.005 178.750 176.870 -0.209 0.000 1.070 283 L CA 0.619 55.252 54.840 -0.345 0.000 0.820 283 L CB 0.131 41.944 42.059 -0.409 0.000 0.992 283 L HN 0.489 nan 8.230 nan 0.000 0.466 284 G N -0.292 108.423 108.800 -0.142 0.000 3.434 284 G HA2 0.680 4.640 3.960 -0.000 0.000 0.192 284 G HA3 0.680 4.640 3.960 -0.000 0.000 0.192 284 G C -0.756 174.097 174.900 -0.078 0.000 1.704 284 G CA 0.478 45.514 45.100 -0.105 0.000 0.936 284 G HN 0.297 nan 8.290 nan 0.000 0.623 285 A N -2.011 120.776 122.820 -0.055 0.000 2.597 285 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 285 A C -0.331 177.238 177.584 -0.025 0.000 1.057 285 A CA -0.286 51.727 52.037 -0.039 0.000 0.674 285 A CB 0.092 19.068 19.000 -0.040 0.000 1.278 285 A HN 0.951 nan 8.150 nan 0.000 0.416 286 T N 1.663 116.206 114.554 -0.018 0.000 2.656 286 T HA 0.311 4.661 4.350 -0.000 0.000 0.263 286 T C -0.083 174.612 174.700 -0.008 0.000 1.017 286 T CA 0.977 63.071 62.100 -0.010 0.000 1.216 286 T CB -1.041 67.823 68.868 -0.007 0.000 0.989 286 T HN 0.430 nan 8.240 nan 0.000 0.507 287 L N 2.810 124.031 121.223 -0.003 0.000 2.381 287 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 287 L C 0.160 177.033 176.870 0.005 0.000 0.997 287 L CA -1.219 53.620 54.840 -0.000 0.000 0.818 287 L CB 2.158 44.218 42.059 0.002 0.000 1.310 287 L HN 0.515 nan 8.230 nan 0.000 0.416 288 D N 0.650 121.053 120.400 0.004 0.000 2.348 288 D HA -0.014 4.626 4.640 -0.000 0.000 0.249 288 D C 0.853 177.158 176.300 0.009 0.000 1.110 288 D CA -0.113 53.891 54.000 0.006 0.000 0.967 288 D CB 1.181 41.983 40.800 0.004 0.000 1.139 288 D HN 0.625 nan 8.370 nan 0.000 0.466 289 D N 0.990 121.396 120.400 0.010 0.000 2.149 289 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 289 D C 1.178 177.483 176.300 0.009 0.000 1.001 289 D CA 1.611 55.619 54.000 0.012 0.000 0.849 289 D CB 0.097 40.904 40.800 0.013 0.000 0.939 289 D HN 0.454 nan 8.370 nan 0.000 0.449 290 T N 0.645 115.202 114.554 0.006 0.000 2.737 290 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 290 T C 2.111 176.812 174.700 0.002 0.000 1.038 290 T CA 1.314 63.416 62.100 0.003 0.000 1.144 290 T CB -0.173 68.696 68.868 0.001 0.000 0.866 290 T HN 0.339 nan 8.240 nan 0.000 0.434 291 Q N 0.324 120.125 119.800 0.003 0.000 2.061 291 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 291 Q C 2.564 178.570 176.000 0.010 0.000 0.984 291 Q CA 1.224 57.028 55.803 0.003 0.000 0.846 291 Q CB -0.533 28.206 28.738 0.002 0.000 0.902 291 Q HN 0.317 nan 8.270 nan 0.000 0.421 292 V N 1.823 121.744 119.914 0.013 0.000 2.255 292 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 292 V C 1.749 177.850 176.094 0.012 0.000 1.051 292 V CA 2.086 64.397 62.300 0.017 0.000 1.018 292 V CB -0.590 31.244 31.823 0.019 0.000 0.641 292 V HN 0.361 nan 8.190 nan 0.000 0.445 293 D N -0.402 120.002 120.400 0.006 0.000 2.158 293 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 293 D C 2.326 178.624 176.300 -0.004 0.000 0.995 293 D CA 1.537 55.537 54.000 -0.001 0.000 0.846 293 D CB -0.194 40.606 40.800 -0.000 0.000 0.941 293 D HN 0.590 nan 8.370 nan 0.000 0.456 294 Q N -0.213 119.587 119.800 0.000 0.000 2.123 294 Q HA -0.000 4.340 4.340 -0.000 0.000 0.199 294 Q C 2.512 178.526 176.000 0.024 0.000 0.966 294 Q CA 0.498 56.301 55.803 -0.001 0.000 0.845 294 Q CB 0.194 28.925 28.738 -0.011 0.000 0.907 294 Q HN 0.354 nan 8.270 nan 0.000 0.439 295 I N 0.627 121.223 120.570 0.044 0.000 2.252 295 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 295 I C 2.748 178.900 176.117 0.058 0.000 1.102 295 I CA 1.515 62.881 61.300 0.111 0.000 1.385 295 I CB -0.431 37.656 38.000 0.144 0.000 1.064 295 I HN 0.285 nan 8.210 nan 0.000 0.414 296 T N 0.220 114.768 114.554 -0.010 0.000 2.867 296 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 296 T C 1.934 176.570 174.700 -0.107 0.000 1.057 296 T CA 1.302 63.351 62.100 -0.086 0.000 1.136 296 T CB -0.103 68.720 68.868 -0.075 0.000 0.874 296 T HN 0.359 nan 8.240 nan 0.000 0.466 297 A N 0.642 123.429 122.820 -0.055 0.000 1.933 297 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 297 A C 2.043 179.577 177.584 -0.083 0.000 1.175 297 A CA 1.606 53.607 52.037 -0.060 0.000 0.628 297 A CB -1.100 17.882 19.000 -0.030 0.000 0.814 297 A HN 0.677 nan 8.150 nan 0.000 0.444 298 F N 0.695 120.510 119.950 -0.225 0.000 2.146 298 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 298 F C 1.753 177.310 175.800 -0.404 0.000 1.096 298 F CA 1.326 59.127 58.000 -0.332 0.000 1.275 298 F CB -0.437 38.328 39.000 -0.392 0.000 1.008 298 F HN 0.125 nan 8.300 nan 0.000 0.480 299 L N 0.296 121.082 121.223 -0.728 0.000 2.083 299 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 299 L C 2.724 179.243 176.870 -0.585 0.000 1.083 299 L CA 1.344 55.678 54.840 -0.843 0.000 0.752 299 L CB -1.606 40.136 42.059 -0.528 0.000 0.899 299 L HN 0.381 nan 8.230 nan 0.000 0.433 300 G N -1.625 106.951 108.800 -0.372 0.000 2.498 300 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 300 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 300 G C 1.515 176.271 174.900 -0.240 0.000 1.119 300 G CA 0.992 45.945 45.100 -0.245 0.000 0.766 300 G HN 0.227 nan 8.290 nan 0.000 0.552 301 T N 0.626 114.980 114.554 -0.333 0.000 3.118 301 T HA 0.133 4.483 4.350 -0.000 0.000 0.260 301 T C 1.916 176.475 174.700 -0.236 0.000 1.139 301 T CA 0.201 62.156 62.100 -0.242 0.000 1.085 301 T CB -0.164 68.569 68.868 -0.225 0.000 0.934 301 T HN 0.216 nan 8.240 nan 0.000 0.518 302 L N 0.819 121.820 121.223 -0.370 0.000 2.628 302 L HA 0.193 4.533 4.340 -0.000 0.000 0.229 302 L C 0.548 177.330 176.870 -0.146 0.000 1.137 302 L CA 0.008 54.678 54.840 -0.283 0.000 0.909 302 L CB -0.156 41.626 42.059 -0.461 0.000 1.137 302 L HN 0.027 nan 8.230 nan 0.000 0.470 303 T N 1.015 115.498 114.554 -0.118 0.000 2.737 303 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 303 T C 0.636 175.318 174.700 -0.029 0.000 0.922 303 T CA -0.238 61.824 62.100 -0.065 0.000 1.079 303 T CB 1.428 70.263 68.868 -0.055 0.000 0.892 303 T HN 0.327 nan 8.240 nan 0.000 0.514 304 G N 1.375 110.167 108.800 -0.014 0.000 2.552 304 G HA2 0.607 4.567 3.960 -0.000 0.000 0.318 304 G HA3 0.607 4.567 3.960 -0.000 0.000 0.318 304 G C -0.191 174.711 174.900 0.004 0.000 1.240 304 G CA -0.863 44.238 45.100 0.002 0.000 1.002 304 G HN 0.876 nan 8.290 nan 0.000 0.493 305 E N 0.653 120.857 120.200 0.007 0.000 2.406 305 E HA 0.269 4.619 4.350 -0.000 0.000 0.258 305 E C 0.384 176.988 176.600 0.006 0.000 1.043 305 E CA -0.307 56.097 56.400 0.007 0.000 0.929 305 E CB -0.068 29.636 29.700 0.006 0.000 0.969 305 E HN 0.418 nan 8.360 nan 0.000 0.462 306 Q N 2.157 121.963 119.800 0.010 0.000 2.364 306 Q HA 0.255 4.595 4.340 -0.000 0.000 0.267 306 Q C -1.966 174.040 176.000 0.011 0.000 0.999 306 Q CA -1.731 54.080 55.803 0.013 0.000 0.886 306 Q CB 0.461 29.215 28.738 0.026 0.000 1.243 306 Q HN 0.477 nan 8.270 nan 0.000 0.415 307 P HA 0.118 nan 4.420 nan 0.000 0.271 307 P C -0.596 176.722 177.300 0.030 0.000 1.216 307 P CA 0.140 63.236 63.100 -0.006 0.000 0.771 307 P CB 0.347 32.016 31.700 -0.051 0.000 0.864 308 E N 2.423 122.640 120.200 0.029 0.000 2.105 308 E HA 0.418 4.768 4.350 -0.000 0.000 0.285 308 E C -0.638 175.999 176.600 0.061 0.000 1.055 308 E CA -0.563 55.864 56.400 0.045 0.000 0.843 308 E CB 0.348 30.066 29.700 0.029 0.000 1.067 308 E HN 0.338 nan 8.360 nan 0.000 0.398 309 V N 3.238 123.211 119.914 0.098 0.000 2.444 309 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 309 V C 0.184 176.310 176.094 0.054 0.000 1.022 309 V CA -0.969 61.405 62.300 0.123 0.000 0.850 309 V CB 1.799 33.787 31.823 0.275 0.000 0.992 309 V HN 0.678 nan 8.190 nan 0.000 0.426 310 V N 3.857 123.762 119.914 -0.015 0.000 2.530 310 V HA 0.157 4.277 4.120 -0.000 0.000 0.282 310 V C 0.330 176.286 176.094 -0.230 0.000 1.048 310 V CA -0.402 61.859 62.300 -0.066 0.000 0.997 310 V CB 0.734 32.522 31.823 -0.059 0.000 0.987 310 V HN 0.928 nan 8.190 nan 0.000 0.477 311 H N 7.725 126.618 119.070 -0.295 0.000 3.026 311 H HA 0.201 4.757 4.556 -0.000 0.000 0.289 311 H C -1.979 173.094 175.328 -0.425 0.000 1.022 311 H CA -1.105 54.620 56.048 -0.539 0.000 1.477 311 H CB 0.737 30.335 29.762 -0.274 0.000 1.510 311 H HN 0.509 nan 8.280 nan 0.000 0.535 312 P HA -0.006 nan 4.420 nan 0.000 0.272 312 P C -0.471 176.760 177.300 -0.116 0.000 1.223 312 P CA -0.280 62.603 63.100 -0.362 0.000 0.784 312 P CB 1.112 32.571 31.700 -0.401 0.000 0.923 313 I N 3.133 123.665 120.570 -0.064 0.000 2.308 313 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 313 I C 0.915 177.004 176.117 -0.046 0.000 1.078 313 I CA -0.553 60.740 61.300 -0.012 0.000 1.292 313 I CB -0.394 37.589 38.000 -0.027 0.000 1.423 313 I HN 0.240 nan 8.210 nan 0.000 0.493 314 L N 8.758 129.977 121.223 -0.007 0.000 2.426 314 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 314 L C -1.569 175.237 176.870 -0.107 0.000 1.169 314 L CA -1.518 53.293 54.840 -0.048 0.000 0.836 314 L CB -0.109 41.984 42.059 0.057 0.000 1.112 314 L HN 0.389 nan 8.230 nan 0.000 0.465 315 P HA 0.059 nan 4.420 nan 0.000 0.269 315 P C -0.507 176.740 177.300 -0.089 0.000 1.209 315 P CA -0.332 62.635 63.100 -0.223 0.000 0.776 315 P CB 0.753 32.184 31.700 -0.448 0.000 0.876 316 V N 1.639 121.527 119.914 -0.042 0.000 2.715 316 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 316 V C 1.544 177.653 176.094 0.026 0.000 1.054 316 V CA -0.125 62.175 62.300 -0.001 0.000 1.077 316 V CB -0.214 31.609 31.823 0.001 0.000 0.972 316 V HN 0.840 nan 8.190 nan 0.000 0.484 317 R N 2.748 123.273 120.500 0.041 0.000 2.615 317 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 317 R C 0.437 176.761 176.300 0.042 0.000 1.081 317 R CA 0.174 56.308 56.100 0.057 0.000 1.154 317 R CB 0.473 30.806 30.300 0.054 0.000 1.063 317 R HN 1.174 nan 8.270 nan 0.000 0.519 318 S N -0.999 114.727 115.700 0.044 0.000 2.715 318 S HA 0.627 5.096 4.470 -0.000 0.000 0.307 318 S C 1.357 175.971 174.600 0.023 0.000 1.119 318 S CA -0.085 58.134 58.200 0.031 0.000 0.937 318 S CB 1.854 65.074 63.200 0.035 0.000 1.150 318 S HN 1.505 nan 8.310 nan 0.000 0.521 319 A N 0.246 123.075 122.820 0.016 0.000 2.076 319 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 319 A C 1.858 179.447 177.584 0.008 0.000 1.160 319 A CA 1.611 53.653 52.037 0.009 0.000 0.653 319 A CB -0.953 18.050 19.000 0.006 0.000 0.801 319 A HN 0.731 nan 8.150 nan 0.000 0.455 320 Q N -0.272 119.536 119.800 0.013 0.000 2.425 320 Q HA 0.083 4.423 4.340 -0.000 0.000 0.204 320 Q C 0.194 176.202 176.000 0.013 0.000 0.933 320 Q CA 0.518 56.327 55.803 0.010 0.000 0.939 320 Q CB -0.263 28.481 28.738 0.010 0.000 1.044 320 Q HN 0.502 nan 8.270 nan 0.000 0.513 321 T N 3.220 117.789 114.554 0.024 0.000 2.817 321 T HA 0.181 4.531 4.350 -0.000 0.000 0.295 321 T C -2.350 172.362 174.700 0.019 0.000 0.958 321 T CA -1.073 61.046 62.100 0.032 0.000 1.157 321 T CB 0.547 69.446 68.868 0.052 0.000 0.898 321 T HN -0.012 nan 8.240 nan 0.000 0.536 322 P HA 0.072 nan 4.420 nan 0.000 0.264 322 P C 0.227 177.533 177.300 0.009 0.000 1.183 322 P CA -0.025 63.077 63.100 0.004 0.000 0.763 322 P CB 0.485 32.185 31.700 -0.001 0.000 0.807 323 R N 4.018 124.517 120.500 -0.002 0.000 2.582 323 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 323 R C -1.933 174.369 176.300 0.004 0.000 1.078 323 R CA -1.485 54.611 56.100 -0.006 0.000 1.127 323 R CB -0.566 29.714 30.300 -0.033 0.000 1.038 323 R HN 0.394 nan 8.270 nan 0.000 0.500 324 P HA -0.008 nan 4.420 nan 0.000 0.268 324 P C 0.899 178.227 177.300 0.048 0.000 1.208 324 P CA 0.398 63.514 63.100 0.028 0.000 0.777 324 P CB 0.516 32.232 31.700 0.027 0.000 0.875 325 E N 2.030 122.264 120.200 0.057 0.000 2.063 325 E HA -0.267 4.083 4.350 -0.000 0.000 0.221 325 E C 0.798 177.501 176.600 0.172 0.000 1.052 325 E CA 2.421 58.870 56.400 0.081 0.000 0.891 325 E CB -1.168 28.564 29.700 0.054 0.000 0.792 325 E HN 0.895 nan 8.360 nan 0.000 0.482 326 H N 0.000 119.066 119.070 -0.006 0.000 2.539 326 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 326 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 326 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 326 H HN 0.000 nan 8.280 nan 0.000 0.496